For BMRB entry 18134: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 3.933 0.577 RESID 22 (I): CA 63.400 63.400 62.727 0.673 RESID 22 (I): CB 39.150 39.150 37.907 1.243 RESID 23 (S): N 120.770 120.770 116.970 3.800 RESID 23 (S): HA 4.170 4.170 4.686 -0.516 RESID 23 (S): H 8.370 8.370 7.694 0.676 RESID 26 (R): N 123.960 123.960 122.746 1.214 RESID 26 (R): HA 4.420 4.420 4.728 -0.307 RESID 26 (R): CA 56.400 56.400 54.811 1.589 RESID 26 (R): CB 30.220 30.220 31.672 -1.452 RESID 26 (R): H 8.160 8.160 8.218 -0.058 RESID 27 (T): N 117.400 117.400 111.827 5.573 RESID 27 (T): HA 4.240 4.240 4.426 -0.186 RESID 27 (T): CA 61.710 61.710 61.632 0.078 RESID 27 (T): CB 70.280 70.280 70.280 -0.000 RESID 27 (T): H 8.150 8.150 8.356 -0.206 RESID 28 (L): N 125.240 125.240 122.412 2.828 RESID 28 (L): HA 4.300 4.300 4.486 -0.186 RESID 28 (L): CA 55.800 55.800 54.950 0.850 RESID 28 (L): CB 42.650 42.650 41.651 0.999 RESID 28 (L): H 8.230 8.230 8.538 -0.308 RESID 29 (E): N 123.420 123.420 119.039 4.381 RESID 29 (E): HA 4.300 4.300 4.490 -0.190 RESID 29 (E): CA 57.130 57.130 56.543 0.587 RESID 29 (E): CB 30.340 30.340 30.457 -0.117 RESID 29 (E): H 8.360 8.360 7.805 0.555 RESID 30 (Q): N 122.830 122.830 118.857 3.973 RESID 30 (Q): HA 4.540 4.540 4.618 -0.078 RESID 30 (Q): CA 55.920 55.920 54.944 0.976 RESID 30 (Q): CB 31.300 31.300 30.332 0.968 RESID 30 (Q): H 8.090 8.090 8.040 0.050 RESID 31 (S): N 120.590 120.590 116.588 4.002 RESID 31 (S): HA 4.700 4.700 4.743 -0.043 RESID 31 (S): CA 57.610 57.610 56.945 0.665 RESID 31 (S): CB 65.900 65.900 65.348 0.552 RESID 31 (S): H 8.760 8.760 8.540 0.220 RESID 32 (V): N 124.160 124.160 122.701 1.459 RESID 32 (V): HA 3.770 3.770 4.039 -0.269 RESID 32 (V): CA 67.630 67.630 67.316 0.314 RESID 32 (V): CB 32.270 32.270 31.967 0.303 RESID 32 (V): H 9.030 9.030 9.015 0.015 RESID 33 (G): N 110.070 110.070 107.405 2.665 RESID 33 (G): CA 48.200 48.200 47.699 0.501 RESID 33 (G): H 9.020 9.020 8.592 0.428 RESID 34 (E): N 124.850 124.850 122.652 2.198 RESID 34 (E): HA 4.080 4.080 4.148 -0.068 RESID 34 (E): CA 59.420 59.420 58.966 0.454 RESID 34 (E): CB 30.340 30.340 28.976 1.364 RESID 34 (E): H 7.960 7.960 8.427 -0.467 RESID 35 (W): N 125.670 125.670 121.723 3.947 RESID 35 (W): HA 4.240 4.240 4.254 -0.014 RESID 35 (W): CA 61.710 61.710 60.791 0.919 RESID 35 (W): CB 28.280 28.280 29.170 -0.890 RESID 35 (W): H 8.580 8.580 8.275 0.305 RESID 36 (L): N 121.440 121.440 117.335 4.105 RESID 36 (L): HA 3.350 3.350 3.409 -0.059 RESID 36 (L): CA 57.370 57.370 57.707 -0.337 RESID 36 (L): CB 41.920 41.920 41.289 0.631 RESID 36 (L): H 9.130 9.130 8.446 0.684 RESID 37 (E): N 122.290 122.290 119.785 2.505 RESID 37 (E): HA 4.010 4.010 4.002 0.008 RESID 37 (E): CA 59.060 59.060 59.312 -0.252 RESID 37 (E): CB 29.060 29.060 29.190 -0.130 RESID 37 (E): H 8.250 8.250 8.360 -0.110 RESID 38 (S): N 118.850 118.850 113.236 5.614 RESID 38 (S): HA 4.280 4.280 4.317 -0.037 RESID 38 (S): CA 61.820 61.820 60.538 1.282 RESID 38 (S): CB 63.650 63.650 63.380 0.270 RESID 38 (S): H 7.850 7.850 7.775 0.075 RESID 39 (I): N 115.190 115.190 114.567 0.623 RESID 39 (I): HA 4.510 4.510 4.457 0.053 RESID 39 (I): CA 60.990 60.990 60.628 0.362 RESID 39 (I): CB 38.660 38.660 39.381 -0.721 RESID 39 (I): H 6.940 6.940 7.268 -0.328 RESID 40 (G): N 112.250 112.250 109.156 3.094 RESID 40 (G): CA 47.180 47.180 45.297 1.883 RESID 40 (G): H 7.630 7.630 8.007 -0.377 RESID 41 (L): N 121.470 121.470 120.135 1.335 RESID 41 (L): HA 4.770 4.770 4.530 0.240 RESID 41 (L): CA 53.630 53.630 53.373 0.257 RESID 41 (L): CB 43.130 43.130 42.406 0.724 RESID 41 (L): H 7.810 7.810 8.277 -0.467 RESID 42 (Q): N 122.310 122.310 119.976 2.334 RESID 42 (Q): HA 3.890 3.890 3.868 0.022 RESID 42 (Q): CA 59.410 59.410 59.467 -0.057 RESID 42 (Q): CB 27.560 27.560 28.269 -0.709 RESID 42 (Q): H 9.070 9.070 7.902 1.168 RESID 43 (Q): HA 4.240 4.240 4.088 0.152 RESID 43 (Q): CA 58.000 58.000 58.389 -0.389 RESID 43 (Q): CB 27.320 27.320 27.634 -0.313 RESID 44 (Y): N 121.180 121.180 120.450 0.730 RESID 44 (Y): HA 4.790 4.790 4.519 0.271 RESID 44 (Y): CA 58.580 58.580 56.747 1.833 RESID 44 (Y): CB 38.300 38.300 38.156 0.144 RESID 44 (Y): H 7.640 7.640 7.996 -0.356 RESID 45 (E): N 124.810 124.810 120.978 3.832 RESID 45 (E): HA 3.610 3.610 3.887 -0.277 RESID 45 (E): CA 61.590 61.590 60.128 1.462 RESID 45 (E): CB 30.090 30.090 29.153 0.937 RESID 45 (E): H 7.850 7.850 7.711 0.139 RESID 46 (S): N 114.660 114.660 115.361 -0.701 RESID 46 (S): HA 4.000 4.000 4.193 -0.193 RESID 46 (S): CA 62.920 62.920 61.502 1.418 RESID 46 (S): H 8.790 8.790 8.214 0.576 RESID 47 (K): N 122.810 122.810 120.804 2.006 RESID 47 (K): HA 4.120 4.120 4.165 -0.045 RESID 47 (K): CA 59.560 59.560 58.904 0.656 RESID 47 (K): CB 32.950 32.950 32.393 0.557 RESID 47 (K): H 7.810 7.810 7.725 0.085 RESID 48 (L): N 121.420 121.420 118.943 2.477 RESID 48 (L): HA 4.210 4.210 4.308 -0.098 RESID 48 (L): CA 59.420 59.420 56.541 2.879 RESID 48 (L): CB 40.350 40.350 41.792 -1.442 RESID 48 (L): H 8.010 8.010 7.385 0.625 RESID 49 (L): N 121.260 121.260 120.970 0.290 RESID 49 (L): HA 3.890 3.890 4.404 -0.514 RESID 49 (L): CA 59.060 59.060 57.542 1.518 RESID 49 (L): CB 41.920 41.920 42.519 -0.599 RESID 49 (L): H 8.520 8.520 7.677 0.843 RESID 50 (L): N 121.260 121.260 120.787 0.473 RESID 50 (L): HA 4.220 4.220 4.082 0.138 RESID 50 (L): CA 57.010 57.010 57.422 -0.412 RESID 50 (L): CB 42.160 42.160 41.979 0.181 RESID 50 (L): H 8.530 8.530 8.556 -0.026 RESID 51 (N): N 116.660 116.660 116.254 0.406 RESID 51 (N): HA 4.840 4.840 4.798 0.042 RESID 51 (N): CA 54.110 54.110 52.956 1.153 RESID 51 (N): CB 40.960 40.960 38.943 2.017 RESID 51 (N): H 7.280 7.280 7.749 -0.469 RESID 52 (G): N 107.530 107.530 107.818 -0.288 RESID 52 (G): CA 46.130 46.130 46.404 -0.274 RESID 52 (G): H 7.720 7.720 7.786 -0.066 RESID 53 (F): N 123.430 123.430 118.725 4.705 RESID 53 (F): HA 4.800 4.800 4.788 0.012 RESID 53 (F): CA 56.650 56.650 55.858 0.792 RESID 53 (F): CB 38.100 38.100 39.683 -1.583 RESID 53 (F): H 8.210 8.210 7.615 0.595 RESID 54 (D): N 117.170 117.170 118.953 -1.783 RESID 54 (D): HA 4.570 4.570 4.535 0.035 RESID 54 (D): CA 53.990 53.990 55.261 -1.271 RESID 54 (D): CB 41.800 41.800 40.688 1.112 RESID 54 (D): H 7.720 7.720 8.316 -0.596 RESID 55 (D): N 121.390 121.390 121.679 -0.289 RESID 55 (D): HA 4.660 4.660 4.510 0.150 RESID 55 (D): CB 39.270 39.270 40.444 -1.174 RESID 55 (D): H 7.830 7.830 8.272 -0.442 RESID 56 (V): HA 3.410 3.410 3.828 -0.418 RESID 56 (V): CA 66.060 66.060 64.882 1.178 RESID 56 (V): CB 31.780 31.780 31.662 0.118 RESID 56 (V): H 8.800 8.800 8.465 0.335 RESID 57 (H): N 121.390 121.390 117.317 4.073 RESID 57 (H): HA 4.200 4.200 4.604 -0.404 RESID 57 (H): CB 29.130 29.130 29.428 -0.298 RESID 57 (H): H 8.390 8.390 8.522 -0.132 RESID 58 (F): N 121.980 121.980 117.608 4.372 RESID 58 (F): HA 4.360 4.360 4.691 -0.331 RESID 58 (F): CA 60.150 60.150 57.797 2.353 RESID 58 (F): CB 39.870 39.870 40.321 -0.451 RESID 58 (F): H 7.930 7.930 7.820 0.110 RESID 59 (L): N 121.800 121.800 120.108 1.692 RESID 59 (L): HA 4.040 4.040 4.058 -0.018 RESID 59 (L): CA 57.730 57.730 57.661 0.069 RESID 59 (L): CB 41.920 41.920 41.559 0.361 RESID 59 (L): H 7.730 7.730 7.618 0.112 RESID 60 (G): N 106.180 106.180 101.199 4.981 RESID 60 (G): CA 46.100 46.100 44.899 1.201 RESID 60 (G): H 7.800 7.800 8.186 -0.386 RESID 61 (S): N 116.150 116.150 115.518 0.632 RESID 61 (S): HA 4.770 4.770 4.250 0.520 RESID 61 (S): CA 59.370 59.370 59.092 0.278 RESID 61 (S): CB 64.450 64.450 63.513 0.937 RESID 61 (S): H 7.610 7.610 7.660 -0.050 RESID 62 (N): HA 4.670 4.670 4.576 0.094 RESID 62 (N): CA 53.870 53.870 54.158 -0.288 RESID 62 (N): CB 39.150 39.150 39.467 -0.317 RESID 63 (V): N 120.030 120.030 122.603 -2.573 RESID 63 (V): HA 4.090 4.090 3.827 0.263 RESID 63 (V): CA 62.680 62.680 64.170 -1.490 RESID 63 (V): CB 32.870 32.870 32.319 0.551 RESID 63 (V): H 7.770 7.770 8.482 -0.712 RESID 64 (M): N 125.400 125.400 115.757 9.643 RESID 64 (M): HA 4.460 4.460 4.116 0.344 RESID 64 (M): CA 55.610 55.610 56.186 -0.576 RESID 64 (M): CB 34.400 34.400 30.065 4.335 RESID 64 (M): H 7.900 7.900 8.208 -0.308 RESID 65 (E): N 124.210 124.210 118.738 5.472 RESID 65 (E): HA 4.680 4.680 4.423 0.257 RESID 65 (E): CA 54.720 54.720 55.497 -0.777 RESID 65 (E): CB 33.000 33.000 32.090 0.910 RESID 65 (E): H 8.810 8.810 7.816 0.994 RESID 66 (E): N 125.500 125.500 120.415 5.085 RESID 66 (E): HA 3.660 3.660 3.867 -0.207 RESID 66 (E): CA 61.620 61.620 59.813 1.806 RESID 66 (E): CB 29.250 29.250 29.391 -0.141 RESID 66 (E): H 9.290 9.290 8.865 0.425 RESID 67 (Q): N 119.780 119.780 119.210 0.570 RESID 67 (Q): HA 3.740 3.740 4.016 -0.276 RESID 67 (Q): CA 59.060 59.060 59.544 -0.484 RESID 67 (Q): CB 29.080 29.080 28.097 0.983 RESID 67 (Q): H 9.090 9.090 8.489 0.601 RESID 68 (D): N 119.450 119.450 119.764 -0.314 RESID 68 (D): HA 4.460 4.460 4.478 -0.018 RESID 68 (D): CA 57.800 57.800 57.254 0.546 RESID 68 (D): CB 41.390 41.390 40.536 0.854 RESID 68 (D): H 7.400 7.400 7.553 -0.153 RESID 69 (L): N 116.950 116.950 118.779 -1.829 RESID 69 (L): HA 4.140 4.140 3.994 0.146 RESID 69 (L): CA 56.530 56.530 56.767 -0.238 RESID 69 (L): CB 41.560 41.560 41.559 0.001 RESID 69 (L): H 7.180 7.180 7.628 -0.448 RESID 70 (R): N 123.140 123.140 119.666 3.474 RESID 70 (R): HA 3.920 3.920 4.081 -0.161 RESID 70 (R): CA 59.780 59.780 58.876 0.904 RESID 70 (R): CB 30.220 30.220 30.191 0.029 RESID 70 (R): H 7.990 7.990 7.847 0.143 RESID 71 (D): N 121.960 121.960 118.452 3.508 RESID 71 (D): HA 4.450 4.450 4.452 -0.002 RESID 71 (D): CA 57.360 57.360 56.750 0.610 RESID 71 (D): CB 40.550 40.550 40.908 -0.358 RESID 71 (D): H 8.460 8.460 8.267 0.193 RESID 72 (I): N 112.900 112.900 112.761 0.139 RESID 72 (I): HA 4.490 4.490 4.021 0.469 RESID 72 (I): CA 61.960 61.960 62.181 -0.221 RESID 72 (I): CB 38.300 38.300 38.523 -0.223 RESID 72 (I): H 7.180 7.180 7.408 -0.228 RESID 73 (G): N 108.400 108.400 106.836 1.564 RESID 73 (G): CA 46.150 46.150 44.832 1.318 RESID 73 (G): H 7.650 7.650 7.268 0.382 RESID 74 (I): N 123.110 123.110 124.530 -1.420 RESID 74 (I): HA 4.130 4.130 3.502 0.628 RESID 74 (I): CA 61.230 61.230 62.163 -0.933 RESID 74 (I): CB 34.440 34.440 36.497 -2.057 RESID 74 (I): H 7.860 7.860 7.543 0.317 RESID 75 (S): HA 3.820 3.820 4.530 -0.710 RESID 75 (S): CA 59.540 59.540 57.271 2.269 RESID 75 (S): CB 63.630 63.630 64.190 -0.560 RESID 76 (D): N 127.640 127.640 123.585 4.055 RESID 76 (D): HA 4.800 4.800 4.975 -0.175 RESID 76 (D): CA 52.300 52.300 51.728 0.572 RESID 76 (D): CB 42.040 42.040 42.707 -0.667 RESID 76 (D): H 8.000 8.000 7.735 0.265 RESID 77 (P): HA 3.990 3.990 4.302 -0.312 RESID 77 (P): CA 65.580 65.580 65.620 -0.040 RESID 77 (P): CB 34.440 34.440 32.105 2.335 RESID 78 (Q): N 120.390 120.390 116.622 3.768 RESID 78 (Q): HA 4.150 4.150 4.230 -0.080 RESID 78 (Q): CA 59.180 59.180 57.967 1.213 RESID 78 (Q): CB 27.800 27.800 27.949 -0.149 RESID 78 (Q): H 8.200 8.200 8.719 -0.519 RESID 79 (H): N 123.160 123.160 116.028 7.132 RESID 79 (H): HA 4.400 4.400 4.623 -0.223 RESID 79 (H): CA 57.490 57.490 56.364 1.127 RESID 79 (H): CB 31.180 31.180 30.550 0.630 RESID 79 (H): H 8.060 8.060 7.883 0.177 RESID 80 (R): N 118.250 118.250 120.655 -2.405 RESID 80 (R): HA 3.760 3.760 4.210 -0.450 RESID 80 (R): CA 61.840 61.840 59.476 2.364 RESID 80 (R): CB 31.780 31.780 30.636 1.144 RESID 80 (R): H 8.060 8.060 8.118 -0.058 RESID 81 (R): N 118.850 118.850 119.242 -0.392 RESID 81 (R): HA 3.930 3.930 4.155 -0.225 RESID 81 (R): CA 60.270 60.270 58.629 1.641 RESID 81 (R): CB 30.220 30.220 29.901 0.319 RESID 81 (R): H 7.700 7.700 8.078 -0.378 RESID 82 (K): N 121.700 121.700 119.799 1.901 RESID 82 (K): HA 4.050 4.050 4.173 -0.123 RESID 82 (K): CA 59.660 59.660 58.838 0.822 RESID 82 (K): CB 33.110 33.110 32.094 1.016 RESID 82 (K): H 8.030 8.030 7.904 0.126 RESID 83 (L): N 122.310 122.310 120.210 2.100 RESID 83 (L): HA 3.810 3.810 4.088 -0.278 RESID 83 (L): CA 58.460 58.460 57.311 1.149 RESID 83 (L): CB 42.650 42.650 41.145 1.505 RESID 83 (L): H 8.130 8.130 7.547 0.583 RESID 84 (L): N 119.760 119.760 118.119 1.641 RESID 84 (L): HA 3.970 3.970 4.207 -0.237 RESID 84 (L): CA 58.340 58.340 57.093 1.247 RESID 84 (L): CB 42.040 42.040 41.599 0.441 RESID 84 (L): H 8.030 8.030 7.537 0.493 RESID 85 (Q): N 119.520 119.520 119.803 -0.283 RESID 85 (Q): HA 4.000 4.000 4.084 -0.084 RESID 85 (Q): CA 59.000 59.000 59.143 -0.143 RESID 85 (Q): CB 28.890 28.890 28.540 0.350 RESID 85 (Q): H 8.340 8.340 7.539 0.801 RESID 86 (A): N 124.280 124.280 120.775 3.505 RESID 86 (A): HA 4.290 4.290 4.352 -0.062 RESID 86 (A): CA 55.200 55.200 54.443 0.757 RESID 86 (A): CB 19.350 19.350 18.529 0.821 RESID 86 (A): H 8.320 8.320 8.369 -0.049 RESID 87 (A): N 124.840 124.840 122.093 2.747 RESID 87 (A): HA 4.050 4.050 4.084 -0.034 RESID 87 (A): CA 55.320 55.320 54.387 0.933 RESID 87 (A): CB 18.150 18.150 18.691 -0.541 RESID 87 (A): H 8.770 8.770 7.745 1.025 RESID 88 (R): N 118.020 118.020 117.006 1.014 RESID 88 (R): HA 4.240 4.240 4.166 0.074 RESID 88 (R): CA 58.090 58.090 58.057 0.033 RESID 88 (R): CB 30.440 30.440 30.337 0.103 RESID 88 (R): H 8.010 8.010 7.756 0.254 RESID 89 (S): N 115.060 115.060 113.309 1.751 RESID 89 (S): HA 4.530 4.530 4.329 0.201 RESID 89 (S): CA 58.630 58.630 59.712 -1.082 RESID 89 (S): CB 64.370 64.370 63.677 0.693 RESID 89 (S): H 7.620 7.620 7.780 -0.160 RESID 90 (L): N 126.540 126.540 123.431 3.109 RESID 90 (L): HA 4.410 4.410 4.204 0.206 RESID 90 (L): CA 54.470 54.470 54.214 0.257 RESID 90 (L): CB 41.440 41.440 41.772 -0.332 RESID 90 (L): H 7.350 7.350 7.066 0.284 RESID 91 (P): HA 4.390 4.390 4.434 -0.044 RESID 91 (P): CA 63.280 63.280 62.487 0.793 RESID 91 (P): CB 32.510 32.510 32.346 0.164 RESID 92 (K): N 122.480 122.480 115.381 7.099 RESID 92 (K): HA 4.320 4.320 3.939 0.381 RESID 92 (K): CA 56.280 56.280 56.630 -0.350 RESID 92 (K): CB 33.350 33.350 31.325 2.025 RESID 92 (K): H 8.330 8.330 8.588 -0.259 RESID 93 (V): N 122.310 122.310 118.914 3.396 RESID 93 (V): HA 4.070 4.070 4.311 -0.241 RESID 93 (V): CA 63.130 63.130 60.381 2.749 RESID 93 (V): CB 33.230 33.230 34.002 -0.772 RESID 93 (V): H 8.060 8.060 7.783 0.277 RESID 94 (K): N 127.330 127.330 125.680 1.650 RESID 94 (K): HA 4.290 4.290 4.208 0.082 RESID 94 (K): CA 56.530 56.530 56.533 -0.003 RESID 94 (K): CB 33.470 33.470 31.826 1.644 RESID 94 (K): H 8.340 8.340 8.481 -0.141 RESID 95 (A): N 127.620 127.620 126.658 0.962 RESID 95 (A): HA 4.270 4.270 4.182 0.088 RESID 95 (A): CA 52.980 52.980 52.689 0.291 RESID 95 (A): CB 19.350 19.350 19.242 0.108 RESID 95 (A): H 8.290 8.290 8.458 -0.168 RESID 96 (L): N 123.670 123.670 123.478 0.192 RESID 96 (L): HA 4.300 4.300 4.514 -0.214 RESID 96 (L): CA 56.530 56.530 55.116 1.414 RESID 96 (L): CB 42.650 42.650 42.571 0.079 RESID 96 (L): H 8.240 8.240 8.581 -0.341 RESID 97 (G): N 111.540 111.540 104.948 6.592 RESID 97 (G): CA 45.780 45.780 44.987 0.793 RESID 97 (G): H 8.400 8.400 7.714 0.686 RESID 98 (Y): N 122.570 122.570 118.658 3.912 RESID 98 (Y): HA 4.590 4.590 4.173 0.417 RESID 98 (Y): CA 58.340 58.340 57.857 0.483 RESID 98 (Y): CB 39.150 39.150 38.278 0.872 RESID 98 (Y): H 8.060 8.060 7.945 0.115 RESID 99 (D): N 124.880 124.880 121.262 3.618 RESID 99 (D): HA 4.560 4.560 4.640 -0.080 RESID 99 (D): CA 55.400 55.400 54.537 0.863 RESID 99 (D): CB 41.650 41.650 41.630 0.020 RESID 99 (D): H 8.350 8.350 8.434 -0.084 RESID 100 (G): N 110.340 110.340 110.628 -0.288 RESID 100 (G): CA 45.610 45.610 45.022 0.588 RESID 100 (G): H 7.540 7.540 8.653 -1.113 N HA C CA CB H RESID 23 (S): 3.800 -0.516 ----- ----- ----- 0.676 RESID 26 (R): 1.214 -0.307 ----- 1.589 -1.452 -0.058 RESID 27 (T): 5.573 -0.186 ----- 0.078 -0.000 -0.206 RESID 28 (L): 2.828 -0.186 ----- 0.850 0.999 -0.308 RESID 29 (E): 4.381 -0.190 ----- 0.587 -0.117 0.555 RESID 30 (Q): 3.973 -0.078 ----- 0.976 0.968 0.050 RESID 31 (S): 4.002 -0.043 ----- 0.665 0.552 0.220 RESID 32 (V): 1.459 -0.269 ----- 0.314 0.303 0.015 RESID 33 (G): 2.665 ----- ----- 0.501 ----- 0.428 RESID 34 (E): 2.198 -0.068 ----- 0.454 1.364 -0.467 RESID 35 (W): 3.947 -0.014 ----- 0.919 -0.890 0.305 RESID 36 (L): 4.105 -0.059 ----- -0.337 0.631 0.684 RESID 37 (E): 2.505 0.008 ----- -0.252 -0.130 -0.110 RESID 38 (S): 5.614 -0.037 ----- 1.282 0.270 0.075 RESID 39 (I): 0.623 0.053 ----- 0.362 -0.721 -0.328 RESID 40 (G): 3.094 ----- ----- 1.883 ----- -0.377 RESID 41 (L): 1.335 0.240 ----- 0.257 0.724 -0.467 RESID 42 (Q): 2.334 0.022 ----- -0.057 -0.709 1.168 RESID 43 (Q): ----- 0.152 ----- -0.389 -0.313 ----- RESID 44 (Y): 0.730 0.271 ----- 1.833 0.144 -0.356 RESID 45 (E): 3.832 -0.277 ----- 1.462 0.937 0.139 RESID 46 (S): -0.701 -0.193 ----- 1.418 ----- 0.576 RESID 47 (K): 2.006 -0.045 ----- 0.656 0.557 0.085 RESID 48 (L): 2.477 -0.098 ----- 2.879 -1.442 0.625 RESID 49 (L): 0.290 -0.514 ----- 1.518 -0.599 0.843 RESID 50 (L): 0.473 0.138 ----- -0.412 0.181 -0.026 RESID 51 (N): 0.406 0.042 ----- 1.153 2.017 -0.469 RESID 52 (G): -0.288 ----- ----- -0.274 ----- -0.066 RESID 53 (F): 4.705 0.012 ----- 0.792 -1.583 0.595 RESID 54 (D): -1.783 0.035 ----- -1.271 1.112 -0.596 RESID 55 (D): -0.289 0.150 ----- ----- -1.174 -0.442 RESID 56 (V): ----- -0.418 ----- 1.178 0.118 0.335 RESID 57 (H): 4.073 -0.404 ----- ----- -0.298 -0.132 RESID 58 (F): 4.372 -0.331 ----- 2.353 -0.451 0.110 RESID 59 (L): 1.692 -0.018 ----- 0.069 0.361 0.112 RESID 60 (G): 4.981 ----- ----- 1.201 ----- -0.386 RESID 61 (S): 0.632 0.520 ----- 0.278 0.937 -0.050 RESID 62 (N): ----- 0.094 ----- -0.288 -0.317 ----- RESID 63 (V): -2.573 0.263 ----- -1.490 0.551 -0.712 RESID 64 (M): 9.643 0.344 ----- -0.576 4.335 -0.308 RESID 65 (E): 5.472 0.257 ----- -0.777 0.910 0.994 RESID 66 (E): 5.085 -0.207 ----- 1.806 -0.141 0.425 RESID 67 (Q): 0.570 -0.276 ----- -0.484 0.983 0.601 RESID 68 (D): -0.314 -0.018 ----- 0.546 0.854 -0.153 RESID 69 (L): -1.829 0.146 ----- -0.238 0.001 -0.448 RESID 70 (R): 3.474 -0.161 ----- 0.904 0.029 0.143 RESID 71 (D): 3.508 -0.002 ----- 0.610 -0.358 0.193 RESID 72 (I): 0.139 0.469 ----- -0.221 -0.223 -0.228 RESID 73 (G): 1.564 ----- ----- 1.318 ----- 0.382 RESID 74 (I): -1.420 0.628 ----- -0.933 -2.057 0.317 RESID 75 (S): ----- -0.710 ----- 2.269 -0.560 ----- RESID 76 (D): 4.055 -0.175 ----- 0.572 -0.667 0.265 RESID 77 (P): ----- -0.312 ----- -0.040 2.335 ----- RESID 78 (Q): 3.768 -0.080 ----- 1.213 -0.149 -0.519 RESID 79 (H): 7.132 -0.223 ----- 1.127 0.630 0.177 RESID 80 (R): -2.405 -0.450 ----- 2.364 1.144 -0.058 RESID 81 (R): -0.392 -0.225 ----- 1.641 0.319 -0.378 RESID 82 (K): 1.901 -0.123 ----- 0.822 1.016 0.126 RESID 83 (L): 2.100 -0.278 ----- 1.149 1.505 0.583 RESID 84 (L): 1.641 -0.237 ----- 1.247 0.441 0.493 RESID 85 (Q): -0.283 -0.084 ----- -0.143 0.350 0.801 RESID 86 (A): 3.505 -0.062 ----- 0.757 0.821 -0.049 RESID 87 (A): 2.747 -0.034 ----- 0.933 -0.541 1.025 RESID 88 (R): 1.014 0.074 ----- 0.033 0.103 0.254 RESID 89 (S): 1.751 0.201 ----- -1.082 0.693 -0.160 RESID 90 (L): 3.109 0.206 ----- 0.257 -0.332 0.284 RESID 91 (P): ----- -0.044 ----- 0.793 0.164 ----- RESID 92 (K): 7.099 0.381 ----- -0.350 2.025 -0.259 RESID 93 (V): 3.396 -0.241 ----- 2.749 -0.772 0.277 RESID 94 (K): 1.650 0.082 ----- -0.003 1.644 -0.141 RESID 95 (A): 0.962 0.088 ----- 0.291 0.108 -0.168 RESID 96 (L): 0.192 -0.214 ----- 1.414 0.079 -0.341 RESID 97 (G): 6.592 ----- ----- 0.793 ----- 0.686 RESID 98 (Y): 3.912 0.417 ----- 0.483 0.872 0.115 RESID 99 (D): 3.618 -0.080 ----- 0.863 0.020 -0.084 RESID 100 (G): -0.288 ----- ----- 0.588 ----- -1.113 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 70 Average Difference: -2.334 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 84 Average Difference: 0.013 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 74 Average Difference: -0.623 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 68 Average Difference: -0.285 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 71 Average Difference: -0.081 +/- 0.448 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.407 0.103 RESID 22 (I): CA 63.400 63.400 61.317 2.083 RESID 22 (I): CB 39.150 39.150 38.676 0.474 RESID 23 (S): N 120.770 120.770 115.935 4.835 RESID 23 (S): HA 4.170 4.170 4.242 -0.072 RESID 23 (S): H 8.370 8.370 8.528 -0.158 RESID 26 (R): N 123.960 123.960 121.304 2.656 RESID 26 (R): HA 4.420 4.420 4.285 0.135 RESID 26 (R): CA 56.400 56.400 56.869 -0.469 RESID 26 (R): CB 30.220 30.220 29.695 0.525 RESID 26 (R): H 8.160 8.160 8.622 -0.462 RESID 27 (T): N 117.400 117.400 115.627 1.773 RESID 27 (T): HA 4.240 4.240 4.568 -0.328 RESID 27 (T): CA 61.710 61.710 61.140 0.570 RESID 27 (T): CB 70.280 70.280 70.347 -0.067 RESID 27 (T): H 8.150 8.150 8.180 -0.030 RESID 28 (L): N 125.240 125.240 121.126 4.114 RESID 28 (L): HA 4.300 4.300 4.561 -0.261 RESID 28 (L): CA 55.800 55.800 54.371 1.429 RESID 28 (L): CB 42.650 42.650 45.910 -3.260 RESID 28 (L): H 8.230 8.230 8.570 -0.340 RESID 29 (E): N 123.420 123.420 121.433 1.987 RESID 29 (E): HA 4.300 4.300 4.444 -0.144 RESID 29 (E): CA 57.130 57.130 55.814 1.316 RESID 29 (E): CB 30.340 30.340 29.918 0.422 RESID 29 (E): H 8.360 8.360 8.405 -0.045 RESID 30 (Q): N 122.830 122.830 119.085 3.745 RESID 30 (Q): HA 4.540 4.540 4.203 0.337 RESID 30 (Q): CA 55.920 55.920 56.315 -0.395 RESID 30 (Q): CB 31.300 31.300 29.312 1.988 RESID 30 (Q): H 8.090 8.090 7.828 0.262 RESID 31 (S): N 120.590 120.590 116.972 3.618 RESID 31 (S): HA 4.700 4.700 4.493 0.207 RESID 31 (S): CA 57.610 57.610 56.753 0.857 RESID 31 (S): CB 65.900 65.900 64.392 1.508 RESID 31 (S): H 8.760 8.760 8.232 0.528 RESID 32 (V): N 124.160 124.160 121.995 2.165 RESID 32 (V): HA 3.770 3.770 4.102 -0.332 RESID 32 (V): CA 67.630 67.630 66.879 0.751 RESID 32 (V): CB 32.270 32.270 31.483 0.787 RESID 32 (V): H 9.030 9.030 8.982 0.048 RESID 33 (G): N 110.070 110.070 107.799 2.271 RESID 33 (G): CA 48.200 48.200 47.896 0.304 RESID 33 (G): H 9.020 9.020 8.701 0.319 RESID 34 (E): N 124.850 124.850 123.220 1.630 RESID 34 (E): HA 4.080 4.080 4.117 -0.037 RESID 34 (E): CA 59.420 59.420 59.133 0.286 RESID 34 (E): CB 30.340 30.340 29.062 1.278 RESID 34 (E): H 7.960 7.960 8.564 -0.604 RESID 35 (W): N 125.670 125.670 121.309 4.361 RESID 35 (W): HA 4.240 4.240 4.333 -0.093 RESID 35 (W): CA 61.710 61.710 60.242 1.468 RESID 35 (W): CB 28.280 28.280 29.091 -0.811 RESID 35 (W): H 8.580 8.580 8.296 0.284 RESID 36 (L): N 121.440 121.440 117.368 4.072 RESID 36 (L): HA 3.350 3.350 3.396 -0.046 RESID 36 (L): CA 57.370 57.370 57.731 -0.361 RESID 36 (L): CB 41.920 41.920 41.281 0.639 RESID 36 (L): H 9.130 9.130 8.462 0.668 RESID 37 (E): N 122.290 122.290 119.580 2.710 RESID 37 (E): HA 4.010 4.010 3.999 0.011 RESID 37 (E): CA 59.060 59.060 59.208 -0.148 RESID 37 (E): CB 29.060 29.060 29.386 -0.326 RESID 37 (E): H 8.250 8.250 8.470 -0.220 RESID 38 (S): N 118.850 118.850 113.060 5.790 RESID 38 (S): HA 4.280 4.280 4.294 -0.014 RESID 38 (S): CA 61.820 61.820 60.412 1.408 RESID 38 (S): CB 63.650 63.650 63.433 0.217 RESID 38 (S): H 7.850 7.850 7.839 0.011 RESID 39 (I): N 115.190 115.190 112.416 2.774 RESID 39 (I): HA 4.510 4.510 4.362 0.148 RESID 39 (I): CA 60.990 60.990 60.772 0.218 RESID 39 (I): CB 38.660 38.660 38.983 -0.322 RESID 39 (I): H 6.940 6.940 7.121 -0.181 RESID 40 (G): N 112.250 112.250 108.581 3.669 RESID 40 (G): CA 47.180 47.180 45.633 1.547 RESID 40 (G): H 7.630 7.630 7.840 -0.210 RESID 41 (L): N 121.470 121.470 120.037 1.433 RESID 41 (L): HA 4.770 4.770 4.574 0.196 RESID 41 (L): CA 53.630 53.630 53.292 0.338 RESID 41 (L): CB 43.130 43.130 42.239 0.891 RESID 41 (L): H 7.810 7.810 8.194 -0.384 RESID 42 (Q): N 122.310 122.310 120.007 2.303 RESID 42 (Q): HA 3.890 3.890 3.846 0.044 RESID 42 (Q): CA 59.410 59.410 59.352 0.057 RESID 42 (Q): CB 27.560 27.560 28.181 -0.621 RESID 42 (Q): H 9.070 9.070 7.775 1.295 RESID 43 (Q): HA 4.240 4.240 4.063 0.177 RESID 43 (Q): CA 58.000 58.000 58.389 -0.389 RESID 43 (Q): CB 27.320 27.320 27.564 -0.244 RESID 44 (Y): N 121.180 121.180 120.191 0.989 RESID 44 (Y): HA 4.790 4.790 4.536 0.254 RESID 44 (Y): CA 58.580 58.580 57.040 1.540 RESID 44 (Y): CB 38.300 38.300 37.950 0.350 RESID 44 (Y): H 7.640 7.640 8.080 -0.440 RESID 45 (E): N 124.810 124.810 120.742 4.068 RESID 45 (E): HA 3.610 3.610 3.938 -0.328 RESID 45 (E): CA 61.590 61.590 59.888 1.702 RESID 45 (E): CB 30.090 30.090 29.394 0.696 RESID 45 (E): H 7.850 7.850 7.659 0.191 RESID 46 (S): N 114.660 114.660 115.106 -0.446 RESID 46 (S): HA 4.000 4.000 4.185 -0.185 RESID 46 (S): CA 62.920 62.920 61.849 1.071 RESID 46 (S): H 8.790 8.790 8.197 0.593 RESID 47 (K): N 122.810 122.810 120.785 2.025 RESID 47 (K): HA 4.120 4.120 4.178 -0.058 RESID 47 (K): CA 59.560 59.560 58.238 1.322 RESID 47 (K): CB 32.950 32.950 32.009 0.941 RESID 47 (K): H 7.810 7.810 7.676 0.134 RESID 48 (L): N 121.420 121.420 117.715 3.705 RESID 48 (L): HA 4.210 4.210 4.306 -0.096 RESID 48 (L): CA 59.420 59.420 55.954 3.466 RESID 48 (L): CB 40.350 40.350 41.823 -1.473 RESID 48 (L): H 8.010 8.010 7.442 0.568 RESID 49 (L): N 121.260 121.260 120.686 0.574 RESID 49 (L): HA 3.890 3.890 4.388 -0.498 RESID 49 (L): CA 59.060 59.060 57.420 1.640 RESID 49 (L): CB 41.920 41.920 42.666 -0.746 RESID 49 (L): H 8.520 8.520 7.396 1.124 RESID 50 (L): N 121.260 121.260 120.751 0.509 RESID 50 (L): HA 4.220 4.220 4.070 0.150 RESID 50 (L): CA 57.010 57.010 57.440 -0.430 RESID 50 (L): CB 42.160 42.160 41.989 0.171 RESID 50 (L): H 8.530 8.530 8.570 -0.040 RESID 51 (N): N 116.660 116.660 116.050 0.610 RESID 51 (N): HA 4.840 4.840 4.779 0.061 RESID 51 (N): CA 54.110 54.110 52.965 1.145 RESID 51 (N): CB 40.960 40.960 38.895 2.065 RESID 51 (N): H 7.280 7.280 7.695 -0.415 RESID 52 (G): N 107.530 107.530 107.684 -0.154 RESID 52 (G): CA 46.130 46.130 46.357 -0.227 RESID 52 (G): H 7.720 7.720 7.669 0.051 RESID 53 (F): N 123.430 123.430 118.753 4.677 RESID 53 (F): HA 4.800 4.800 4.677 0.123 RESID 53 (F): CA 56.650 56.650 55.732 0.918 RESID 53 (F): CB 38.100 38.100 39.578 -1.478 RESID 53 (F): H 8.210 8.210 7.559 0.651 RESID 54 (D): N 117.170 117.170 118.908 -1.738 RESID 54 (D): HA 4.570 4.570 4.511 0.059 RESID 54 (D): CA 53.990 53.990 55.277 -1.287 RESID 54 (D): CB 41.800 41.800 40.745 1.055 RESID 54 (D): H 7.720 7.720 8.312 -0.592 RESID 55 (D): N 121.390 121.390 121.722 -0.332 RESID 55 (D): HA 4.660 4.660 4.395 0.265 RESID 55 (D): CB 39.270 39.270 40.326 -1.056 RESID 55 (D): H 7.830 7.830 8.178 -0.348 RESID 56 (V): HA 3.410 3.410 3.784 -0.374 RESID 56 (V): CA 66.060 66.060 64.778 1.282 RESID 56 (V): CB 31.780 31.780 31.527 0.253 RESID 56 (V): H 8.800 8.800 8.487 0.313 RESID 57 (H): N 121.390 121.390 114.291 7.099 RESID 57 (H): HA 4.200 4.200 4.628 -0.428 RESID 57 (H): CB 29.130 29.130 28.507 0.623 RESID 57 (H): H 8.390 8.390 8.213 0.177 RESID 58 (F): N 121.980 121.980 119.406 2.574 RESID 58 (F): HA 4.360 4.360 4.646 -0.285 RESID 58 (F): CA 60.150 60.150 57.945 2.205 RESID 58 (F): CB 39.870 39.870 40.662 -0.792 RESID 58 (F): H 7.930 7.930 7.628 0.302 RESID 59 (L): N 121.800 121.800 120.344 1.456 RESID 59 (L): HA 4.040 4.040 4.218 -0.178 RESID 59 (L): CA 57.730 57.730 57.322 0.408 RESID 59 (L): CB 41.920 41.920 41.312 0.608 RESID 59 (L): H 7.730 7.730 7.540 0.190 RESID 60 (G): N 106.180 106.180 101.268 4.912 RESID 60 (G): CA 46.100 46.100 44.759 1.341 RESID 60 (G): H 7.800 7.800 8.286 -0.486 RESID 61 (S): N 116.150 116.150 115.708 0.442 RESID 61 (S): HA 4.770 4.770 4.476 0.294 RESID 61 (S): CA 59.370 59.370 58.149 1.221 RESID 61 (S): CB 64.450 64.450 64.268 0.182 RESID 61 (S): H 7.610 7.610 8.041 -0.431 RESID 62 (N): HA 4.670 4.670 4.764 -0.094 RESID 62 (N): CA 53.870 53.870 54.552 -0.682 RESID 62 (N): CB 39.150 39.150 39.740 -0.590 RESID 63 (V): N 120.030 120.030 122.999 -2.969 RESID 63 (V): HA 4.090 4.090 3.823 0.267 RESID 63 (V): CA 62.680 62.680 64.724 -2.044 RESID 63 (V): CB 32.870 32.870 32.257 0.613 RESID 63 (V): H 7.770 7.770 8.685 -0.915 RESID 64 (M): N 125.400 125.400 115.743 9.657 RESID 64 (M): HA 4.460 4.460 4.052 0.408 RESID 64 (M): CA 55.610 55.610 55.795 -0.185 RESID 64 (M): CB 34.400 34.400 30.973 3.427 RESID 64 (M): H 7.900 7.900 8.353 -0.453 RESID 65 (E): N 124.210 124.210 118.955 5.255 RESID 65 (E): HA 4.680 4.680 4.323 0.357 RESID 65 (E): CA 54.720 54.720 56.590 -1.870 RESID 65 (E): CB 33.000 33.000 31.340 1.660 RESID 65 (E): H 8.810 8.810 8.191 0.619 RESID 66 (E): N 125.500 125.500 118.607 6.893 RESID 66 (E): HA 3.660 3.660 4.027 -0.367 RESID 66 (E): CA 61.620 61.620 59.013 2.607 RESID 66 (E): CB 29.250 29.250 29.400 -0.150 RESID 66 (E): H 9.290 9.290 8.823 0.467 RESID 67 (Q): N 119.780 119.780 119.689 0.091 RESID 67 (Q): HA 3.740 3.740 4.226 -0.486 RESID 67 (Q): CA 59.060 59.060 58.618 0.442 RESID 67 (Q): CB 29.080 29.080 27.998 1.082 RESID 67 (Q): H 9.090 9.090 8.389 0.701 RESID 68 (D): N 119.450 119.450 119.280 0.170 RESID 68 (D): HA 4.460 4.460 4.472 -0.012 RESID 68 (D): CA 57.800 57.800 57.377 0.423 RESID 68 (D): CB 41.390 41.390 40.468 0.922 RESID 68 (D): H 7.400 7.400 8.635 -1.235 RESID 69 (L): N 116.950 116.950 117.493 -0.543 RESID 69 (L): HA 4.140 4.140 4.016 0.124 RESID 69 (L): CA 56.530 56.530 56.844 -0.314 RESID 69 (L): CB 41.560 41.560 41.408 0.152 RESID 69 (L): H 7.180 7.180 7.336 -0.156 RESID 70 (R): N 123.140 123.140 119.622 3.518 RESID 70 (R): HA 3.920 3.920 4.062 -0.142 RESID 70 (R): CA 59.780 59.780 58.814 0.966 RESID 70 (R): CB 30.220 30.220 30.075 0.145 RESID 70 (R): H 7.990 7.990 7.388 0.602 RESID 71 (D): N 121.960 121.960 118.426 3.534 RESID 71 (D): HA 4.450 4.450 4.444 0.006 RESID 71 (D): CA 57.360 57.360 56.681 0.679 RESID 71 (D): CB 40.550 40.550 40.892 -0.341 RESID 71 (D): H 8.460 8.460 8.319 0.141 RESID 72 (I): N 112.900 112.900 112.918 -0.018 RESID 72 (I): HA 4.490 4.490 3.998 0.492 RESID 72 (I): CA 61.960 61.960 62.190 -0.230 RESID 72 (I): CB 38.300 38.300 38.490 -0.190 RESID 72 (I): H 7.180 7.180 7.367 -0.187 RESID 73 (G): N 108.400 108.400 107.024 1.376 RESID 73 (G): CA 46.150 46.150 44.780 1.370 RESID 73 (G): H 7.650 7.650 7.275 0.375 RESID 74 (I): N 123.110 123.110 124.902 -1.792 RESID 74 (I): HA 4.130 4.130 3.374 0.756 RESID 74 (I): CA 61.230 61.230 61.941 -0.711 RESID 74 (I): CB 34.440 34.440 36.318 -1.878 RESID 74 (I): H 7.860 7.860 7.492 0.368 RESID 75 (S): HA 3.820 3.820 4.601 -0.781 RESID 75 (S): CA 59.540 59.540 57.394 2.146 RESID 75 (S): CB 63.630 63.630 64.367 -0.737 RESID 76 (D): N 127.640 127.640 123.797 3.843 RESID 76 (D): HA 4.800 4.800 4.829 -0.029 RESID 76 (D): CA 52.300 52.300 51.994 0.306 RESID 76 (D): CB 42.040 42.040 42.684 -0.644 RESID 76 (D): H 8.000 8.000 7.880 0.120 RESID 77 (P): HA 3.990 3.990 4.264 -0.274 RESID 77 (P): CA 65.580 65.580 65.317 0.263 RESID 77 (P): CB 34.440 34.440 32.044 2.396 RESID 78 (Q): N 120.390 120.390 115.592 4.798 RESID 78 (Q): HA 4.150 4.150 4.109 0.041 RESID 78 (Q): CA 59.180 59.180 58.333 0.847 RESID 78 (Q): CB 27.800 27.800 27.688 0.112 RESID 78 (Q): H 8.200 8.200 8.821 -0.621 RESID 79 (H): N 123.160 123.160 115.974 7.186 RESID 79 (H): HA 4.400 4.400 4.669 -0.269 RESID 79 (H): CA 57.490 57.490 56.286 1.204 RESID 79 (H): CB 31.180 31.180 30.363 0.817 RESID 79 (H): H 8.060 8.060 7.814 0.246 RESID 80 (R): N 118.250 118.250 120.569 -2.319 RESID 80 (R): HA 3.760 3.760 4.179 -0.419 RESID 80 (R): CA 61.840 61.840 59.549 2.291 RESID 80 (R): CB 31.780 31.780 30.573 1.207 RESID 80 (R): H 8.060 8.060 8.169 -0.109 RESID 81 (R): N 118.850 118.850 119.295 -0.445 RESID 81 (R): HA 3.930 3.930 4.145 -0.215 RESID 81 (R): CA 60.270 60.270 58.743 1.527 RESID 81 (R): CB 30.220 30.220 30.015 0.205 RESID 81 (R): H 7.700 7.700 8.174 -0.474 RESID 82 (K): N 121.700 121.700 119.903 1.797 RESID 82 (K): HA 4.050 4.050 4.103 -0.053 RESID 82 (K): CA 59.660 59.660 59.642 0.017 RESID 82 (K): CB 33.110 33.110 32.015 1.095 RESID 82 (K): H 8.030 8.030 8.010 0.020 RESID 83 (L): N 122.310 122.310 120.034 2.276 RESID 83 (L): HA 3.810 3.810 4.023 -0.213 RESID 83 (L): CA 58.460 58.460 57.541 0.919 RESID 83 (L): CB 42.650 42.650 42.006 0.644 RESID 83 (L): H 8.130 8.130 7.487 0.643 RESID 84 (L): N 119.760 119.760 119.073 0.687 RESID 84 (L): HA 3.970 3.970 4.150 -0.180 RESID 84 (L): CA 58.340 58.340 57.332 1.008 RESID 84 (L): CB 42.040 42.040 41.461 0.580 RESID 84 (L): H 8.030 8.030 7.662 0.368 RESID 85 (Q): N 119.520 119.520 119.941 -0.421 RESID 85 (Q): HA 4.000 4.000 4.123 -0.123 RESID 85 (Q): CA 59.000 59.000 58.809 0.191 RESID 85 (Q): CB 28.890 28.890 28.760 0.130 RESID 85 (Q): H 8.340 8.340 8.123 0.217 RESID 86 (A): N 124.280 124.280 120.292 3.988 RESID 86 (A): HA 4.290 4.290 4.330 -0.040 RESID 86 (A): CA 55.200 55.200 54.152 1.048 RESID 86 (A): CB 19.350 19.350 18.836 0.514 RESID 86 (A): H 8.320 8.320 8.175 0.145 RESID 87 (A): N 124.840 124.840 121.175 3.665 RESID 87 (A): HA 4.050 4.050 4.113 -0.063 RESID 87 (A): CA 55.320 55.320 54.428 0.892 RESID 87 (A): CB 18.150 18.150 18.676 -0.526 RESID 87 (A): H 8.770 8.770 7.583 1.187 RESID 88 (R): N 118.020 118.020 116.915 1.105 RESID 88 (R): HA 4.240 4.240 4.136 0.104 RESID 88 (R): CA 58.090 58.090 58.191 -0.101 RESID 88 (R): CB 30.440 30.440 30.552 -0.112 RESID 88 (R): H 8.010 8.010 8.027 -0.017 RESID 89 (S): N 115.060 115.060 112.987 2.073 RESID 89 (S): HA 4.530 4.530 4.352 0.178 RESID 89 (S): CA 58.630 58.630 59.409 -0.779 RESID 89 (S): CB 64.370 64.370 63.382 0.989 RESID 89 (S): H 7.620 7.620 7.760 -0.140 RESID 90 (L): N 126.540 126.540 123.854 2.686 RESID 90 (L): HA 4.410 4.410 4.408 0.002 RESID 90 (L): CA 54.470 54.470 53.992 0.478 RESID 90 (L): CB 41.440 41.440 42.033 -0.593 RESID 90 (L): H 7.350 7.350 7.261 0.089 RESID 91 (P): HA 4.390 4.390 4.504 -0.114 RESID 91 (P): CA 63.280 63.280 62.583 0.697 RESID 91 (P): CB 32.510 32.510 32.365 0.145 RESID 92 (K): N 122.480 122.480 114.688 7.792 RESID 92 (K): HA 4.320 4.320 3.939 0.381 RESID 92 (K): CA 56.280 56.280 56.765 -0.485 RESID 92 (K): CB 33.350 33.350 30.834 2.516 RESID 92 (K): H 8.330 8.330 8.621 -0.291 RESID 93 (V): N 122.310 122.310 117.842 4.468 RESID 93 (V): HA 4.070 4.070 4.230 -0.160 RESID 93 (V): CA 63.130 63.130 60.547 2.583 RESID 93 (V): CB 33.230 33.230 34.474 -1.244 RESID 93 (V): H 8.060 8.060 7.630 0.430 RESID 94 (K): N 127.330 127.330 130.717 -3.387 RESID 94 (K): HA 4.290 4.290 4.447 -0.157 RESID 94 (K): CA 56.530 56.530 55.638 0.892 RESID 94 (K): CB 33.470 33.470 30.734 2.736 RESID 94 (K): H 8.340 8.340 8.615 -0.275 RESID 95 (A): N 127.620 127.620 124.970 2.650 RESID 95 (A): HA 4.270 4.270 4.476 -0.206 RESID 95 (A): CA 52.980 52.980 51.733 1.247 RESID 95 (A): CB 19.350 19.350 20.071 -0.721 RESID 95 (A): H 8.290 8.290 7.596 0.694 RESID 96 (L): N 123.670 123.670 119.949 3.721 RESID 96 (L): HA 4.300 4.300 4.532 -0.232 RESID 96 (L): CA 56.530 56.530 54.734 1.796 RESID 96 (L): CB 42.650 42.650 43.233 -0.583 RESID 96 (L): H 8.240 8.240 8.302 -0.062 RESID 97 (G): N 111.540 111.540 106.636 4.904 RESID 97 (G): CA 45.780 45.780 44.536 1.244 RESID 97 (G): H 8.400 8.400 7.997 0.403 RESID 98 (Y): N 122.570 122.570 119.749 2.821 RESID 98 (Y): HA 4.590 4.590 4.772 -0.182 RESID 98 (Y): CA 58.340 58.340 56.992 1.349 RESID 98 (Y): CB 39.150 39.150 40.182 -1.032 RESID 98 (Y): H 8.060 8.060 8.087 -0.027 RESID 99 (D): N 124.880 124.880 125.735 -0.855 RESID 99 (D): HA 4.560 4.560 4.815 -0.255 RESID 99 (D): CA 55.400 55.400 54.010 1.390 RESID 99 (D): CB 41.650 41.650 40.546 1.104 RESID 99 (D): H 8.350 8.350 8.750 -0.400 RESID 100 (G): N 110.340 110.340 108.981 1.359 RESID 100 (G): CA 45.610 45.610 44.694 0.916 RESID 100 (G): H 7.540 7.540 8.070 -0.530 N HA C CA CB H RESID 23 (S): 4.835 -0.072 ----- ----- ----- -0.158 RESID 26 (R): 2.656 0.135 ----- -0.469 0.525 -0.462 RESID 27 (T): 1.773 -0.328 ----- 0.570 -0.067 -0.030 RESID 28 (L): 4.114 -0.261 ----- 1.429 -3.260 -0.340 RESID 29 (E): 1.987 -0.144 ----- 1.316 0.422 -0.045 RESID 30 (Q): 3.745 0.337 ----- -0.395 1.988 0.262 RESID 31 (S): 3.618 0.207 ----- 0.857 1.508 0.528 RESID 32 (V): 2.165 -0.332 ----- 0.751 0.787 0.048 RESID 33 (G): 2.271 ----- ----- 0.304 ----- 0.319 RESID 34 (E): 1.630 -0.037 ----- 0.286 1.278 -0.604 RESID 35 (W): 4.361 -0.093 ----- 1.468 -0.811 0.284 RESID 36 (L): 4.072 -0.046 ----- -0.361 0.639 0.668 RESID 37 (E): 2.710 0.011 ----- -0.148 -0.326 -0.220 RESID 38 (S): 5.790 -0.014 ----- 1.408 0.217 0.011 RESID 39 (I): 2.774 0.148 ----- 0.218 -0.322 -0.181 RESID 40 (G): 3.669 ----- ----- 1.547 ----- -0.210 RESID 41 (L): 1.433 0.196 ----- 0.338 0.891 -0.384 RESID 42 (Q): 2.303 0.044 ----- 0.057 -0.621 1.295 RESID 43 (Q): ----- 0.177 ----- -0.389 -0.244 ----- RESID 44 (Y): 0.989 0.254 ----- 1.540 0.350 -0.440 RESID 45 (E): 4.068 -0.328 ----- 1.702 0.696 0.191 RESID 46 (S): -0.446 -0.185 ----- 1.071 ----- 0.593 RESID 47 (K): 2.025 -0.058 ----- 1.322 0.941 0.134 RESID 48 (L): 3.705 -0.096 ----- 3.466 -1.473 0.568 RESID 49 (L): 0.574 -0.498 ----- 1.640 -0.746 1.124 RESID 50 (L): 0.509 0.150 ----- -0.430 0.171 -0.040 RESID 51 (N): 0.610 0.061 ----- 1.145 2.065 -0.415 RESID 52 (G): -0.154 ----- ----- -0.227 ----- 0.051 RESID 53 (F): 4.677 0.123 ----- 0.918 -1.478 0.651 RESID 54 (D): -1.738 0.059 ----- -1.287 1.055 -0.592 RESID 55 (D): -0.332 0.265 ----- ----- -1.056 -0.348 RESID 56 (V): ----- -0.374 ----- 1.282 0.253 0.313 RESID 57 (H): 7.099 -0.428 ----- ----- 0.623 0.177 RESID 58 (F): 2.574 -0.285 ----- 2.205 -0.792 0.302 RESID 59 (L): 1.456 -0.178 ----- 0.408 0.608 0.190 RESID 60 (G): 4.912 ----- ----- 1.341 ----- -0.486 RESID 61 (S): 0.442 0.294 ----- 1.221 0.182 -0.431 RESID 62 (N): ----- -0.094 ----- -0.682 -0.590 ----- RESID 63 (V): -2.969 0.267 ----- -2.044 0.613 -0.915 RESID 64 (M): 9.657 0.408 ----- -0.185 3.427 -0.453 RESID 65 (E): 5.255 0.357 ----- -1.870 1.660 0.619 RESID 66 (E): 6.893 -0.367 ----- 2.607 -0.150 0.467 RESID 67 (Q): 0.091 -0.486 ----- 0.442 1.082 0.701 RESID 68 (D): 0.170 -0.012 ----- 0.423 0.922 -1.235 RESID 69 (L): -0.543 0.124 ----- -0.314 0.152 -0.156 RESID 70 (R): 3.518 -0.142 ----- 0.966 0.145 0.602 RESID 71 (D): 3.534 0.006 ----- 0.679 -0.341 0.141 RESID 72 (I): -0.018 0.492 ----- -0.230 -0.190 -0.187 RESID 73 (G): 1.376 ----- ----- 1.370 ----- 0.375 RESID 74 (I): -1.792 0.756 ----- -0.711 -1.878 0.368 RESID 75 (S): ----- -0.781 ----- 2.146 -0.737 ----- RESID 76 (D): 3.843 -0.029 ----- 0.306 -0.644 0.120 RESID 77 (P): ----- -0.274 ----- 0.263 2.396 ----- RESID 78 (Q): 4.798 0.041 ----- 0.847 0.112 -0.621 RESID 79 (H): 7.186 -0.269 ----- 1.204 0.817 0.246 RESID 80 (R): -2.319 -0.419 ----- 2.291 1.207 -0.109 RESID 81 (R): -0.445 -0.215 ----- 1.527 0.205 -0.474 RESID 82 (K): 1.797 -0.053 ----- 0.017 1.095 0.020 RESID 83 (L): 2.276 -0.213 ----- 0.919 0.644 0.643 RESID 84 (L): 0.687 -0.180 ----- 1.008 0.580 0.368 RESID 85 (Q): -0.421 -0.123 ----- 0.191 0.130 0.217 RESID 86 (A): 3.988 -0.040 ----- 1.048 0.514 0.145 RESID 87 (A): 3.665 -0.063 ----- 0.892 -0.526 1.187 RESID 88 (R): 1.105 0.104 ----- -0.101 -0.112 -0.017 RESID 89 (S): 2.073 0.178 ----- -0.779 0.989 -0.140 RESID 90 (L): 2.686 0.002 ----- 0.478 -0.593 0.089 RESID 91 (P): ----- -0.114 ----- 0.697 0.145 ----- RESID 92 (K): 7.792 0.381 ----- -0.485 2.516 -0.291 RESID 93 (V): 4.468 -0.160 ----- 2.583 -1.244 0.430 RESID 94 (K): -3.387 -0.157 ----- 0.892 2.736 -0.275 RESID 95 (A): 2.650 -0.206 ----- 1.247 -0.721 0.694 RESID 96 (L): 3.721 -0.232 ----- 1.796 -0.583 -0.062 RESID 97 (G): 4.904 ----- ----- 1.244 ----- 0.403 RESID 98 (Y): 2.821 -0.182 ----- 1.349 -1.032 -0.027 RESID 99 (D): -0.855 -0.255 ----- 1.390 1.104 -0.400 RESID 100 (G): 1.359 ----- ----- 0.916 ----- -0.530 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 70 Average Difference: -2.378 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 84 Average Difference: 0.020 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 74 Average Difference: -0.710 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 68 Average Difference: -0.269 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 71 Average Difference: -0.060 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 3.943 0.567 RESID 22 (I): CA 63.400 63.400 61.525 1.875 RESID 22 (I): CB 39.150 39.150 36.487 2.663 RESID 23 (S): N 120.770 120.770 118.588 2.182 RESID 23 (S): HA 4.170 4.170 4.489 -0.319 RESID 23 (S): H 8.370 8.370 8.119 0.251 RESID 26 (R): N 123.960 123.960 120.452 3.508 RESID 26 (R): HA 4.420 4.420 4.436 -0.016 RESID 26 (R): CA 56.400 56.400 56.459 -0.059 RESID 26 (R): CB 30.220 30.220 30.961 -0.741 RESID 26 (R): H 8.160 8.160 8.918 -0.758 RESID 27 (T): N 117.400 117.400 113.259 4.141 RESID 27 (T): HA 4.240 4.240 4.736 -0.496 RESID 27 (T): CA 61.710 61.710 61.325 0.385 RESID 27 (T): CB 70.280 70.280 71.770 -1.490 RESID 27 (T): H 8.150 8.150 7.818 0.332 RESID 28 (L): N 125.240 125.240 120.943 4.297 RESID 28 (L): HA 4.300 4.300 4.629 -0.329 RESID 28 (L): CA 55.800 55.800 55.434 0.366 RESID 28 (L): CB 42.650 42.650 43.042 -0.392 RESID 28 (L): H 8.230 8.230 8.336 -0.106 RESID 29 (E): N 123.420 123.420 119.786 3.634 RESID 29 (E): HA 4.300 4.300 4.444 -0.144 RESID 29 (E): CA 57.130 57.130 56.402 0.728 RESID 29 (E): CB 30.340 30.340 30.666 -0.326 RESID 29 (E): H 8.360 8.360 8.203 0.157 RESID 30 (Q): N 122.830 122.830 120.009 2.821 RESID 30 (Q): HA 4.540 4.540 4.660 -0.120 RESID 30 (Q): CA 55.920 55.920 55.109 0.810 RESID 30 (Q): CB 31.300 31.300 29.963 1.337 RESID 30 (Q): H 8.090 8.090 7.980 0.110 RESID 31 (S): N 120.590 120.590 119.585 1.005 RESID 31 (S): HA 4.700 4.700 4.649 0.051 RESID 31 (S): CA 57.610 57.610 56.247 1.363 RESID 31 (S): CB 65.900 65.900 65.076 0.824 RESID 31 (S): H 8.760 8.760 8.585 0.175 RESID 32 (V): N 124.160 124.160 122.486 1.674 RESID 32 (V): HA 3.770 3.770 4.013 -0.243 RESID 32 (V): CA 67.630 67.630 67.433 0.197 RESID 32 (V): CB 32.270 32.270 31.860 0.409 RESID 32 (V): H 9.030 9.030 8.896 0.134 RESID 33 (G): N 110.070 110.070 107.128 2.942 RESID 33 (G): CA 48.200 48.200 47.886 0.314 RESID 33 (G): H 9.020 9.020 8.124 0.896 RESID 34 (E): N 124.850 124.850 123.190 1.660 RESID 34 (E): HA 4.080 4.080 4.090 -0.010 RESID 34 (E): CA 59.420 59.420 58.636 0.784 RESID 34 (E): CB 30.340 30.340 28.648 1.692 RESID 34 (E): H 7.960 7.960 8.338 -0.378 RESID 35 (W): N 125.670 125.670 121.097 4.573 RESID 35 (W): HA 4.240 4.240 4.303 -0.063 RESID 35 (W): CA 61.710 61.710 60.427 1.283 RESID 35 (W): CB 28.280 28.280 29.205 -0.925 RESID 35 (W): H 8.580 8.580 8.277 0.303 RESID 36 (L): N 121.440 121.440 117.436 4.004 RESID 36 (L): HA 3.350 3.350 3.402 -0.052 RESID 36 (L): CA 57.370 57.370 57.706 -0.337 RESID 36 (L): CB 41.920 41.920 41.293 0.627 RESID 36 (L): H 9.130 9.130 8.291 0.839 RESID 37 (E): N 122.290 122.290 119.652 2.638 RESID 37 (E): HA 4.010 4.010 3.997 0.013 RESID 37 (E): CA 59.060 59.060 59.242 -0.182 RESID 37 (E): CB 29.060 29.060 29.375 -0.315 RESID 37 (E): H 8.250 8.250 8.470 -0.220 RESID 38 (S): N 118.850 118.850 112.902 5.948 RESID 38 (S): HA 4.280 4.280 4.295 -0.015 RESID 38 (S): CA 61.820 61.820 60.626 1.194 RESID 38 (S): CB 63.650 63.650 63.522 0.128 RESID 38 (S): H 7.850 7.850 7.794 0.056 RESID 39 (I): N 115.190 115.190 111.874 3.316 RESID 39 (I): HA 4.510 4.510 4.448 0.062 RESID 39 (I): CA 60.990 60.990 60.875 0.115 RESID 39 (I): CB 38.660 38.660 39.201 -0.541 RESID 39 (I): H 6.940 6.940 7.151 -0.211 RESID 40 (G): N 112.250 112.250 108.659 3.591 RESID 40 (G): CA 47.180 47.180 45.532 1.648 RESID 40 (G): H 7.630 7.630 8.109 -0.479 RESID 41 (L): N 121.470 121.470 119.862 1.608 RESID 41 (L): HA 4.770 4.770 4.503 0.267 RESID 41 (L): CA 53.630 53.630 53.392 0.237 RESID 41 (L): CB 43.130 43.130 42.580 0.550 RESID 41 (L): H 7.810 7.810 8.299 -0.489 RESID 42 (Q): N 122.310 122.310 120.023 2.287 RESID 42 (Q): HA 3.890 3.890 3.845 0.045 RESID 42 (Q): CA 59.410 59.410 59.534 -0.124 RESID 42 (Q): CB 27.560 27.560 28.279 -0.719 RESID 42 (Q): H 9.070 9.070 7.916 1.154 RESID 43 (Q): HA 4.240 4.240 4.027 0.213 RESID 43 (Q): CA 58.000 58.000 58.440 -0.440 RESID 43 (Q): CB 27.320 27.320 27.843 -0.523 RESID 44 (Y): N 121.180 121.180 119.545 1.635 RESID 44 (Y): HA 4.790 4.790 4.535 0.255 RESID 44 (Y): CA 58.580 58.580 56.439 2.141 RESID 44 (Y): CB 38.300 38.300 38.224 0.076 RESID 44 (Y): H 7.640 7.640 8.029 -0.389 RESID 45 (E): N 124.810 124.810 121.255 3.555 RESID 45 (E): HA 3.610 3.610 3.877 -0.267 RESID 45 (E): CA 61.590 61.590 59.878 1.712 RESID 45 (E): CB 30.090 30.090 29.264 0.826 RESID 45 (E): H 7.850 7.850 7.693 0.157 RESID 46 (S): N 114.660 114.660 114.631 0.029 RESID 46 (S): HA 4.000 4.000 4.182 -0.182 RESID 46 (S): CA 62.920 62.920 61.743 1.177 RESID 46 (S): H 8.790 8.790 8.382 0.408 RESID 47 (K): N 122.810 122.810 120.441 2.369 RESID 47 (K): HA 4.120 4.120 4.149 -0.029 RESID 47 (K): CA 59.560 59.560 59.255 0.305 RESID 47 (K): CB 32.950 32.950 32.384 0.566 RESID 47 (K): H 7.810 7.810 7.677 0.133 RESID 48 (L): N 121.420 121.420 118.886 2.534 RESID 48 (L): HA 4.210 4.210 4.304 -0.094 RESID 48 (L): CA 59.420 59.420 56.661 2.759 RESID 48 (L): CB 40.350 40.350 41.759 -1.409 RESID 48 (L): H 8.010 8.010 7.429 0.581 RESID 49 (L): N 121.260 121.260 120.853 0.407 RESID 49 (L): HA 3.890 3.890 4.416 -0.526 RESID 49 (L): CA 59.060 59.060 57.538 1.522 RESID 49 (L): CB 41.920 41.920 42.531 -0.611 RESID 49 (L): H 8.520 8.520 7.663 0.857 RESID 50 (L): N 121.260 121.260 120.345 0.915 RESID 50 (L): HA 4.220 4.220 4.151 0.069 RESID 50 (L): CA 57.010 57.010 56.958 0.052 RESID 50 (L): CB 42.160 42.160 42.049 0.111 RESID 50 (L): H 8.530 8.530 8.526 0.004 RESID 51 (N): N 116.660 116.660 116.261 0.399 RESID 51 (N): HA 4.840 4.840 4.831 0.009 RESID 51 (N): CA 54.110 54.110 53.243 0.867 RESID 51 (N): CB 40.960 40.960 38.814 2.146 RESID 51 (N): H 7.280 7.280 7.657 -0.377 RESID 52 (G): N 107.530 107.530 106.952 0.578 RESID 52 (G): CA 46.130 46.130 46.396 -0.266 RESID 52 (G): H 7.720 7.720 7.755 -0.035 RESID 53 (F): N 123.430 123.430 118.474 4.956 RESID 53 (F): HA 4.800 4.800 4.879 -0.079 RESID 53 (F): CA 56.650 56.650 55.976 0.674 RESID 53 (F): CB 38.100 38.100 40.006 -1.906 RESID 53 (F): H 8.210 8.210 7.612 0.599 RESID 54 (D): N 117.170 117.170 120.157 -2.987 RESID 54 (D): HA 4.570 4.570 4.512 0.058 RESID 54 (D): CA 53.990 53.990 55.653 -1.663 RESID 54 (D): CB 41.800 41.800 40.781 1.019 RESID 54 (D): H 7.720 7.720 8.307 -0.587 RESID 55 (D): N 121.390 121.390 120.629 0.761 RESID 55 (D): HA 4.660 4.660 4.558 0.102 RESID 55 (D): CB 39.270 39.270 40.130 -0.860 RESID 55 (D): H 7.830 7.830 8.081 -0.251 RESID 56 (V): HA 3.410 3.410 3.765 -0.355 RESID 56 (V): CA 66.060 66.060 64.354 1.706 RESID 56 (V): CB 31.780 31.780 31.500 0.281 RESID 56 (V): H 8.800 8.800 8.425 0.375 RESID 57 (H): N 121.390 121.390 115.648 5.742 RESID 57 (H): HA 4.200 4.200 4.586 -0.386 RESID 57 (H): CB 29.130 29.130 29.104 0.026 RESID 57 (H): H 8.390 8.390 8.180 0.210 RESID 58 (F): N 121.980 121.980 117.755 4.225 RESID 58 (F): HA 4.360 4.360 4.705 -0.345 RESID 58 (F): CA 60.150 60.150 57.624 2.526 RESID 58 (F): CB 39.870 39.870 41.176 -1.306 RESID 58 (F): H 7.930 7.930 7.709 0.221 RESID 59 (L): N 121.800 121.800 120.052 1.748 RESID 59 (L): HA 4.040 4.040 4.074 -0.034 RESID 59 (L): CA 57.730 57.730 57.633 0.097 RESID 59 (L): CB 41.920 41.920 41.184 0.736 RESID 59 (L): H 7.730 7.730 7.501 0.229 RESID 60 (G): N 106.180 106.180 101.466 4.714 RESID 60 (G): CA 46.100 46.100 44.831 1.269 RESID 60 (G): H 7.800 7.800 8.216 -0.416 RESID 61 (S): N 116.150 116.150 115.351 0.799 RESID 61 (S): HA 4.770 4.770 4.286 0.484 RESID 61 (S): CA 59.370 59.370 58.977 0.393 RESID 61 (S): CB 64.450 64.450 63.476 0.974 RESID 61 (S): H 7.610 7.610 7.620 -0.010 RESID 62 (N): HA 4.670 4.670 4.422 0.248 RESID 62 (N): CA 53.870 53.870 54.239 -0.369 RESID 62 (N): CB 39.150 39.150 39.700 -0.550 RESID 63 (V): N 120.030 120.030 121.053 -1.023 RESID 63 (V): HA 4.090 4.090 3.762 0.328 RESID 63 (V): CA 62.680 62.680 64.286 -1.606 RESID 63 (V): CB 32.870 32.870 32.196 0.674 RESID 63 (V): H 7.770 7.770 8.465 -0.695 RESID 64 (M): N 125.400 125.400 115.242 10.158 RESID 64 (M): HA 4.460 4.460 4.138 0.322 RESID 64 (M): CA 55.610 55.610 56.102 -0.492 RESID 64 (M): CB 34.400 34.400 30.124 4.276 RESID 64 (M): H 7.900 7.900 8.157 -0.257 RESID 65 (E): N 124.210 124.210 118.869 5.341 RESID 65 (E): HA 4.680 4.680 4.423 0.257 RESID 65 (E): CA 54.720 54.720 55.416 -0.696 RESID 65 (E): CB 33.000 33.000 31.698 1.302 RESID 65 (E): H 8.810 8.810 7.797 1.013 RESID 66 (E): N 125.500 125.500 120.094 5.406 RESID 66 (E): HA 3.660 3.660 3.913 -0.253 RESID 66 (E): CA 61.620 61.620 61.101 0.519 RESID 66 (E): CB 29.250 29.250 29.582 -0.332 RESID 66 (E): H 9.290 9.290 8.852 0.438 RESID 67 (Q): N 119.780 119.780 117.601 2.179 RESID 67 (Q): HA 3.740 3.740 3.967 -0.227 RESID 67 (Q): CA 59.060 59.060 59.846 -0.785 RESID 67 (Q): CB 29.080 29.080 27.782 1.298 RESID 67 (Q): H 9.090 9.090 8.680 0.410 RESID 68 (D): N 119.450 119.450 119.448 0.002 RESID 68 (D): HA 4.460 4.460 4.433 0.027 RESID 68 (D): CA 57.800 57.800 57.204 0.596 RESID 68 (D): CB 41.390 41.390 40.263 1.127 RESID 68 (D): H 7.400 7.400 8.306 -0.906 RESID 69 (L): N 116.950 116.950 118.627 -1.677 RESID 69 (L): HA 4.140 4.140 3.990 0.150 RESID 69 (L): CA 56.530 56.530 56.738 -0.208 RESID 69 (L): CB 41.560 41.560 41.519 0.041 RESID 69 (L): H 7.180 7.180 7.701 -0.521 RESID 70 (R): N 123.140 123.140 119.555 3.585 RESID 70 (R): HA 3.920 3.920 4.067 -0.147 RESID 70 (R): CA 59.780 59.780 58.842 0.938 RESID 70 (R): CB 30.220 30.220 30.207 0.013 RESID 70 (R): H 7.990 7.990 7.824 0.166 RESID 71 (D): N 121.960 121.960 118.625 3.335 RESID 71 (D): HA 4.450 4.450 4.452 -0.002 RESID 71 (D): CA 57.360 57.360 56.849 0.511 RESID 71 (D): CB 40.550 40.550 41.313 -0.763 RESID 71 (D): H 8.460 8.460 8.306 0.154 RESID 72 (I): N 112.900 112.900 111.516 1.384 RESID 72 (I): HA 4.490 4.490 4.196 0.294 RESID 72 (I): CA 61.960 61.960 62.523 -0.563 RESID 72 (I): CB 38.300 38.300 38.548 -0.248 RESID 72 (I): H 7.180 7.180 7.465 -0.285 RESID 73 (G): N 108.400 108.400 106.830 1.570 RESID 73 (G): CA 46.150 46.150 44.799 1.351 RESID 73 (G): H 7.650 7.650 7.273 0.377 RESID 74 (I): N 123.110 123.110 124.567 -1.457 RESID 74 (I): HA 4.130 4.130 3.320 0.810 RESID 74 (I): CA 61.230 61.230 61.940 -0.710 RESID 74 (I): CB 34.440 34.440 36.223 -1.783 RESID 74 (I): H 7.860 7.860 7.560 0.300 RESID 75 (S): HA 3.820 3.820 4.572 -0.752 RESID 75 (S): CA 59.540 59.540 57.502 2.038 RESID 75 (S): CB 63.630 63.630 64.121 -0.491 RESID 76 (D): N 127.640 127.640 124.307 3.333 RESID 76 (D): HA 4.800 4.800 4.893 -0.093 RESID 76 (D): CA 52.300 52.300 51.841 0.459 RESID 76 (D): CB 42.040 42.040 42.564 -0.524 RESID 76 (D): H 8.000 8.000 7.965 0.035 RESID 77 (P): HA 3.990 3.990 4.293 -0.303 RESID 77 (P): CA 65.580 65.580 65.321 0.259 RESID 77 (P): CB 34.440 34.440 32.135 2.305 RESID 78 (Q): N 120.390 120.390 115.772 4.618 RESID 78 (Q): HA 4.150 4.150 4.124 0.026 RESID 78 (Q): CA 59.180 59.180 58.073 1.107 RESID 78 (Q): CB 27.800 27.800 28.263 -0.463 RESID 78 (Q): H 8.200 8.200 8.791 -0.591 RESID 79 (H): N 123.160 123.160 114.955 8.205 RESID 79 (H): HA 4.400 4.400 4.659 -0.259 RESID 79 (H): CA 57.490 57.490 56.302 1.188 RESID 79 (H): CB 31.180 31.180 30.429 0.751 RESID 79 (H): H 8.060 8.060 7.879 0.181 RESID 80 (R): N 118.250 118.250 120.643 -2.393 RESID 80 (R): HA 3.760 3.760 4.190 -0.430 RESID 80 (R): CA 61.840 61.840 59.544 2.296 RESID 80 (R): CB 31.780 31.780 30.582 1.198 RESID 80 (R): H 8.060 8.060 8.129 -0.068 RESID 81 (R): N 118.850 118.850 119.175 -0.325 RESID 81 (R): HA 3.930 3.930 4.152 -0.222 RESID 81 (R): CA 60.270 60.270 58.598 1.672 RESID 81 (R): CB 30.220 30.220 29.987 0.233 RESID 81 (R): H 7.700 7.700 8.140 -0.440 RESID 82 (K): N 121.700 121.700 119.838 1.862 RESID 82 (K): HA 4.050 4.050 4.124 -0.074 RESID 82 (K): CA 59.660 59.660 59.521 0.139 RESID 82 (K): CB 33.110 33.110 32.160 0.950 RESID 82 (K): H 8.030 8.030 7.987 0.043 RESID 83 (L): N 122.310 122.310 120.258 2.052 RESID 83 (L): HA 3.810 3.810 4.062 -0.252 RESID 83 (L): CA 58.460 58.460 57.366 1.094 RESID 83 (L): CB 42.650 42.650 41.306 1.344 RESID 83 (L): H 8.130 8.130 7.516 0.614 RESID 84 (L): N 119.760 119.760 118.686 1.074 RESID 84 (L): HA 3.970 3.970 4.177 -0.207 RESID 84 (L): CA 58.340 58.340 57.007 1.333 RESID 84 (L): CB 42.040 42.040 41.566 0.473 RESID 84 (L): H 8.030 8.030 7.755 0.275 RESID 85 (Q): N 119.520 119.520 119.994 -0.474 RESID 85 (Q): HA 4.000 4.000 4.145 -0.145 RESID 85 (Q): CA 59.000 59.000 59.075 -0.075 RESID 85 (Q): CB 28.890 28.890 28.734 0.156 RESID 85 (Q): H 8.340 8.340 7.763 0.577 RESID 86 (A): N 124.280 124.280 120.618 3.662 RESID 86 (A): HA 4.290 4.290 4.402 -0.112 RESID 86 (A): CA 55.200 55.200 53.946 1.254 RESID 86 (A): CB 19.350 19.350 18.675 0.675 RESID 86 (A): H 8.320 8.320 8.014 0.306 RESID 87 (A): N 124.840 124.840 121.072 3.768 RESID 87 (A): HA 4.050 4.050 4.155 -0.105 RESID 87 (A): CA 55.320 55.320 53.958 1.362 RESID 87 (A): CB 18.150 18.150 19.250 -1.100 RESID 87 (A): H 8.770 8.770 7.609 1.161 RESID 88 (R): N 118.020 118.020 117.440 0.580 RESID 88 (R): HA 4.240 4.240 4.155 0.085 RESID 88 (R): CA 58.090 58.090 58.117 -0.027 RESID 88 (R): CB 30.440 30.440 30.204 0.236 RESID 88 (R): H 8.010 8.010 7.739 0.271 RESID 89 (S): N 115.060 115.060 112.886 2.174 RESID 89 (S): HA 4.530 4.530 4.311 0.219 RESID 89 (S): CA 58.630 58.630 59.077 -0.447 RESID 89 (S): CB 64.370 64.370 63.403 0.967 RESID 89 (S): H 7.620 7.620 7.726 -0.106 RESID 90 (L): N 126.540 126.540 123.809 2.731 RESID 90 (L): HA 4.410 4.410 4.387 0.023 RESID 90 (L): CA 54.470 54.470 53.731 0.739 RESID 90 (L): CB 41.440 41.440 42.028 -0.588 RESID 90 (L): H 7.350 7.350 7.124 0.226 RESID 91 (P): HA 4.390 4.390 4.518 -0.128 RESID 91 (P): CA 63.280 63.280 62.127 1.153 RESID 91 (P): CB 32.510 32.510 32.079 0.431 RESID 92 (K): N 122.480 122.480 122.355 0.125 RESID 92 (K): HA 4.320 4.320 4.215 0.105 RESID 92 (K): CA 56.280 56.280 55.139 1.141 RESID 92 (K): CB 33.350 33.350 32.319 1.031 RESID 92 (K): H 8.330 8.330 8.362 -0.032 RESID 93 (V): N 122.310 122.310 122.221 0.089 RESID 93 (V): HA 4.070 4.070 3.946 0.124 RESID 93 (V): CA 63.130 63.130 63.370 -0.240 RESID 93 (V): CB 33.230 33.230 32.541 0.689 RESID 93 (V): H 8.060 8.060 8.495 -0.435 RESID 94 (K): N 127.330 127.330 126.904 0.426 RESID 94 (K): HA 4.290 4.290 4.473 -0.183 RESID 94 (K): CA 56.530 56.530 55.612 0.918 RESID 94 (K): CB 33.470 33.470 31.844 1.626 RESID 94 (K): H 8.340 8.340 8.484 -0.144 RESID 95 (A): N 127.620 127.620 123.023 4.597 RESID 95 (A): HA 4.270 4.270 4.553 -0.283 RESID 95 (A): CA 52.980 52.980 52.123 0.857 RESID 95 (A): CB 19.350 19.350 18.130 1.220 RESID 95 (A): H 8.290 8.290 8.285 0.005 RESID 96 (L): N 123.670 123.670 120.100 3.570 RESID 96 (L): HA 4.300 4.300 4.455 -0.155 RESID 96 (L): CA 56.530 56.530 54.703 1.827 RESID 96 (L): CB 42.650 42.650 43.714 -1.064 RESID 96 (L): H 8.240 8.240 7.638 0.602 RESID 97 (G): N 111.540 111.540 113.712 -2.172 RESID 97 (G): CA 45.780 45.780 46.000 -0.220 RESID 97 (G): H 8.400 8.400 8.765 -0.365 RESID 98 (Y): N 122.570 122.570 120.952 1.618 RESID 98 (Y): HA 4.590 4.590 4.748 -0.158 RESID 98 (Y): CA 58.340 58.340 58.570 -0.230 RESID 98 (Y): CB 39.150 39.150 40.475 -1.325 RESID 98 (Y): H 8.060 8.060 8.520 -0.460 RESID 99 (D): N 124.880 124.880 117.643 7.237 RESID 99 (D): HA 4.560 4.560 4.762 -0.202 RESID 99 (D): CA 55.400 55.400 54.342 1.058 RESID 99 (D): CB 41.650 41.650 42.943 -1.293 RESID 99 (D): H 8.350 8.350 8.260 0.090 RESID 100 (G): N 110.340 110.340 110.515 -0.175 RESID 100 (G): CA 45.610 45.610 45.435 0.175 RESID 100 (G): H 7.540 7.540 8.293 -0.753 N HA C CA CB H RESID 23 (S): 2.182 -0.319 ----- ----- ----- 0.251 RESID 26 (R): 3.508 -0.016 ----- -0.059 -0.741 -0.758 RESID 27 (T): 4.141 -0.496 ----- 0.385 -1.490 0.332 RESID 28 (L): 4.297 -0.329 ----- 0.366 -0.392 -0.106 RESID 29 (E): 3.634 -0.144 ----- 0.728 -0.326 0.157 RESID 30 (Q): 2.821 -0.120 ----- 0.810 1.337 0.110 RESID 31 (S): 1.005 0.051 ----- 1.363 0.824 0.175 RESID 32 (V): 1.674 -0.243 ----- 0.197 0.409 0.134 RESID 33 (G): 2.942 ----- ----- 0.314 ----- 0.896 RESID 34 (E): 1.660 -0.010 ----- 0.784 1.692 -0.378 RESID 35 (W): 4.573 -0.063 ----- 1.283 -0.925 0.303 RESID 36 (L): 4.004 -0.052 ----- -0.337 0.627 0.839 RESID 37 (E): 2.638 0.013 ----- -0.182 -0.315 -0.220 RESID 38 (S): 5.948 -0.015 ----- 1.194 0.128 0.056 RESID 39 (I): 3.316 0.062 ----- 0.115 -0.541 -0.211 RESID 40 (G): 3.591 ----- ----- 1.648 ----- -0.479 RESID 41 (L): 1.608 0.267 ----- 0.237 0.550 -0.489 RESID 42 (Q): 2.287 0.045 ----- -0.124 -0.719 1.154 RESID 43 (Q): ----- 0.213 ----- -0.440 -0.523 ----- RESID 44 (Y): 1.635 0.255 ----- 2.141 0.076 -0.389 RESID 45 (E): 3.555 -0.267 ----- 1.712 0.826 0.157 RESID 46 (S): 0.029 -0.182 ----- 1.177 ----- 0.408 RESID 47 (K): 2.369 -0.029 ----- 0.305 0.566 0.133 RESID 48 (L): 2.534 -0.094 ----- 2.759 -1.409 0.581 RESID 49 (L): 0.407 -0.526 ----- 1.522 -0.611 0.857 RESID 50 (L): 0.915 0.069 ----- 0.052 0.111 0.004 RESID 51 (N): 0.399 0.009 ----- 0.867 2.146 -0.377 RESID 52 (G): 0.578 ----- ----- -0.266 ----- -0.035 RESID 53 (F): 4.956 -0.079 ----- 0.674 -1.906 0.599 RESID 54 (D): -2.987 0.058 ----- -1.663 1.019 -0.587 RESID 55 (D): 0.761 0.102 ----- ----- -0.860 -0.251 RESID 56 (V): ----- -0.355 ----- 1.706 0.281 0.375 RESID 57 (H): 5.742 -0.386 ----- ----- 0.026 0.210 RESID 58 (F): 4.225 -0.345 ----- 2.526 -1.306 0.221 RESID 59 (L): 1.748 -0.034 ----- 0.097 0.736 0.229 RESID 60 (G): 4.714 ----- ----- 1.269 ----- -0.416 RESID 61 (S): 0.799 0.484 ----- 0.393 0.974 -0.010 RESID 62 (N): ----- 0.248 ----- -0.369 -0.550 ----- RESID 63 (V): -1.023 0.328 ----- -1.606 0.674 -0.695 RESID 64 (M): 10.158 0.322 ----- -0.492 4.276 -0.257 RESID 65 (E): 5.341 0.257 ----- -0.696 1.302 1.013 RESID 66 (E): 5.406 -0.253 ----- 0.519 -0.332 0.438 RESID 67 (Q): 2.179 -0.227 ----- -0.785 1.298 0.410 RESID 68 (D): 0.002 0.027 ----- 0.596 1.127 -0.906 RESID 69 (L): -1.677 0.150 ----- -0.208 0.041 -0.521 RESID 70 (R): 3.585 -0.147 ----- 0.938 0.013 0.166 RESID 71 (D): 3.335 -0.002 ----- 0.511 -0.763 0.154 RESID 72 (I): 1.384 0.294 ----- -0.563 -0.248 -0.285 RESID 73 (G): 1.570 ----- ----- 1.351 ----- 0.377 RESID 74 (I): -1.457 0.810 ----- -0.710 -1.783 0.300 RESID 75 (S): ----- -0.752 ----- 2.038 -0.491 ----- RESID 76 (D): 3.333 -0.093 ----- 0.459 -0.524 0.035 RESID 77 (P): ----- -0.303 ----- 0.259 2.305 ----- RESID 78 (Q): 4.618 0.026 ----- 1.107 -0.463 -0.591 RESID 79 (H): 8.205 -0.259 ----- 1.188 0.751 0.181 RESID 80 (R): -2.393 -0.430 ----- 2.296 1.198 -0.068 RESID 81 (R): -0.325 -0.222 ----- 1.672 0.233 -0.440 RESID 82 (K): 1.862 -0.074 ----- 0.139 0.950 0.043 RESID 83 (L): 2.052 -0.252 ----- 1.094 1.344 0.614 RESID 84 (L): 1.074 -0.207 ----- 1.333 0.473 0.275 RESID 85 (Q): -0.474 -0.145 ----- -0.075 0.156 0.577 RESID 86 (A): 3.662 -0.112 ----- 1.254 0.675 0.306 RESID 87 (A): 3.768 -0.105 ----- 1.362 -1.100 1.161 RESID 88 (R): 0.580 0.085 ----- -0.027 0.236 0.271 RESID 89 (S): 2.174 0.219 ----- -0.447 0.967 -0.106 RESID 90 (L): 2.731 0.023 ----- 0.739 -0.588 0.226 RESID 91 (P): ----- -0.128 ----- 1.153 0.431 ----- RESID 92 (K): 0.125 0.105 ----- 1.141 1.031 -0.032 RESID 93 (V): 0.089 0.124 ----- -0.240 0.689 -0.435 RESID 94 (K): 0.426 -0.183 ----- 0.918 1.626 -0.144 RESID 95 (A): 4.597 -0.283 ----- 0.857 1.220 0.005 RESID 96 (L): 3.570 -0.155 ----- 1.827 -1.064 0.602 RESID 97 (G): -2.172 ----- ----- -0.220 ----- -0.365 RESID 98 (Y): 1.618 -0.158 ----- -0.230 -1.325 -0.460 RESID 99 (D): 7.237 -0.202 ----- 1.058 -1.293 0.090 RESID 100 (G): -0.175 ----- ----- 0.175 ----- -0.753 DATA CS_STAT_INFO N RMS: 3.356 ppm Count: 70 Average Difference: -2.331 +/- 2.431 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 84 Average Difference: 0.012 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 74 Average Difference: -0.605 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 68 Average Difference: -0.227 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 71 Average Difference: -0.066 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.894 -0.384 RESID 22 (I): CA 63.400 63.400 60.658 2.742 RESID 22 (I): CB 39.150 39.150 40.626 -1.476 RESID 23 (S): N 120.770 120.770 118.177 2.593 RESID 23 (S): HA 4.170 4.170 5.402 -1.232 RESID 23 (S): H 8.370 8.370 9.319 -0.949 RESID 26 (R): N 123.960 123.960 121.691 2.269 RESID 26 (R): HA 4.420 4.420 4.536 -0.116 RESID 26 (R): CA 56.400 56.400 56.431 -0.031 RESID 26 (R): CB 30.220 30.220 30.431 -0.211 RESID 26 (R): H 8.160 8.160 8.359 -0.199 RESID 27 (T): N 117.400 117.400 112.705 4.695 RESID 27 (T): HA 4.240 4.240 4.396 -0.156 RESID 27 (T): CA 61.710 61.710 60.830 0.881 RESID 27 (T): CB 70.280 70.280 70.496 -0.216 RESID 27 (T): H 8.150 8.150 8.062 0.088 RESID 28 (L): N 125.240 125.240 120.399 4.841 RESID 28 (L): HA 4.300 4.300 3.910 0.390 RESID 28 (L): CA 55.800 55.800 55.426 0.374 RESID 28 (L): CB 42.650 42.650 41.473 1.177 RESID 28 (L): H 8.230 8.230 8.236 -0.006 RESID 29 (E): N 123.420 123.420 118.638 4.782 RESID 29 (E): HA 4.300 4.300 4.068 0.232 RESID 29 (E): CA 57.130 57.130 58.343 -1.213 RESID 29 (E): CB 30.340 30.340 28.999 1.341 RESID 29 (E): H 8.360 8.360 8.755 -0.395 RESID 30 (Q): N 122.830 122.830 117.952 4.878 RESID 30 (Q): HA 4.540 4.540 4.553 -0.013 RESID 30 (Q): CA 55.920 55.920 54.891 1.029 RESID 30 (Q): CB 31.300 31.300 30.877 0.423 RESID 30 (Q): H 8.090 8.090 7.832 0.258 RESID 31 (S): N 120.590 120.590 115.277 5.313 RESID 31 (S): HA 4.700 4.700 4.764 -0.064 RESID 31 (S): CA 57.610 57.610 56.094 1.516 RESID 31 (S): CB 65.900 65.900 65.350 0.550 RESID 31 (S): H 8.760 8.760 8.320 0.440 RESID 32 (V): N 124.160 124.160 122.246 1.914 RESID 32 (V): HA 3.770 3.770 4.067 -0.297 RESID 32 (V): CA 67.630 67.630 66.887 0.743 RESID 32 (V): CB 32.270 32.270 31.901 0.369 RESID 32 (V): H 9.030 9.030 9.011 0.019 RESID 33 (G): N 110.070 110.070 107.083 2.987 RESID 33 (G): CA 48.200 48.200 47.678 0.521 RESID 33 (G): H 9.020 9.020 8.439 0.581 RESID 34 (E): N 124.850 124.850 123.171 1.679 RESID 34 (E): HA 4.080 4.080 4.122 -0.042 RESID 34 (E): CA 59.420 59.420 59.197 0.223 RESID 34 (E): CB 30.340 30.340 29.051 1.289 RESID 34 (E): H 7.960 7.960 8.573 -0.613 RESID 35 (W): N 125.670 125.670 121.599 4.071 RESID 35 (W): HA 4.240 4.240 4.259 -0.019 RESID 35 (W): CA 61.710 61.710 60.754 0.956 RESID 35 (W): CB 28.280 28.280 29.153 -0.873 RESID 35 (W): H 8.580 8.580 8.286 0.294 RESID 36 (L): N 121.440 121.440 117.407 4.033 RESID 36 (L): HA 3.350 3.350 3.399 -0.049 RESID 36 (L): CA 57.370 57.370 57.712 -0.342 RESID 36 (L): CB 41.920 41.920 41.304 0.616 RESID 36 (L): H 9.130 9.130 8.390 0.740 RESID 37 (E): N 122.290 122.290 119.770 2.520 RESID 37 (E): HA 4.010 4.010 4.017 -0.007 RESID 37 (E): CA 59.060 59.060 59.313 -0.253 RESID 37 (E): CB 29.060 29.060 29.249 -0.189 RESID 37 (E): H 8.250 8.250 8.398 -0.148 RESID 38 (S): N 118.850 118.850 113.483 5.367 RESID 38 (S): HA 4.280 4.280 4.335 -0.055 RESID 38 (S): CA 61.820 61.820 61.202 0.618 RESID 38 (S): CB 63.650 63.650 63.521 0.129 RESID 38 (S): H 7.850 7.850 7.776 0.074 RESID 39 (I): N 115.190 115.190 113.714 1.476 RESID 39 (I): HA 4.510 4.510 4.460 0.050 RESID 39 (I): CA 60.990 60.990 60.877 0.113 RESID 39 (I): CB 38.660 38.660 39.264 -0.604 RESID 39 (I): H 6.940 6.940 7.235 -0.295 RESID 40 (G): N 112.250 112.250 108.704 3.546 RESID 40 (G): CA 47.180 47.180 45.237 1.943 RESID 40 (G): H 7.630 7.630 8.019 -0.389 RESID 41 (L): N 121.470 121.470 120.023 1.447 RESID 41 (L): HA 4.770 4.770 4.498 0.272 RESID 41 (L): CA 53.630 53.630 53.919 -0.289 RESID 41 (L): CB 43.130 43.130 41.355 1.775 RESID 41 (L): H 7.810 7.810 8.334 -0.524 RESID 42 (Q): N 122.310 122.310 120.034 2.276 RESID 42 (Q): HA 3.890 3.890 3.888 0.002 RESID 42 (Q): CA 59.410 59.410 59.546 -0.136 RESID 42 (Q): CB 27.560 27.560 28.369 -0.809 RESID 42 (Q): H 9.070 9.070 7.920 1.150 RESID 43 (Q): HA 4.240 4.240 4.076 0.164 RESID 43 (Q): CA 58.000 58.000 58.396 -0.396 RESID 43 (Q): CB 27.320 27.320 27.619 -0.299 RESID 44 (Y): N 121.180 121.180 120.627 0.553 RESID 44 (Y): HA 4.790 4.790 4.470 0.320 RESID 44 (Y): CA 58.580 58.580 57.057 1.523 RESID 44 (Y): CB 38.300 38.300 38.082 0.218 RESID 44 (Y): H 7.640 7.640 8.038 -0.398 RESID 45 (E): N 124.810 124.810 120.754 4.056 RESID 45 (E): HA 3.610 3.610 3.880 -0.270 RESID 45 (E): CA 61.590 61.590 60.000 1.590 RESID 45 (E): CB 30.090 30.090 29.175 0.914 RESID 45 (E): H 7.850 7.850 7.657 0.193 RESID 46 (S): N 114.660 114.660 115.016 -0.356 RESID 46 (S): HA 4.000 4.000 4.207 -0.207 RESID 46 (S): CA 62.920 62.920 61.843 1.077 RESID 46 (S): H 8.790 8.790 8.161 0.629 RESID 47 (K): N 122.810 122.810 120.589 2.221 RESID 47 (K): HA 4.120 4.120 4.169 -0.049 RESID 47 (K): CA 59.560 59.560 58.381 1.179 RESID 47 (K): CB 32.950 32.950 32.373 0.577 RESID 47 (K): H 7.810 7.810 7.753 0.057 RESID 48 (L): N 121.420 121.420 119.014 2.406 RESID 48 (L): HA 4.210 4.210 4.276 -0.066 RESID 48 (L): CA 59.420 59.420 56.495 2.925 RESID 48 (L): CB 40.350 40.350 41.841 -1.491 RESID 48 (L): H 8.010 8.010 7.393 0.617 RESID 49 (L): N 121.260 121.260 121.015 0.245 RESID 49 (L): HA 3.890 3.890 4.387 -0.497 RESID 49 (L): CA 59.060 59.060 57.548 1.512 RESID 49 (L): CB 41.920 41.920 42.522 -0.602 RESID 49 (L): H 8.520 8.520 7.699 0.821 RESID 50 (L): N 121.260 121.260 120.553 0.707 RESID 50 (L): HA 4.220 4.220 4.069 0.151 RESID 50 (L): CA 57.010 57.010 57.333 -0.323 RESID 50 (L): CB 42.160 42.160 41.904 0.256 RESID 50 (L): H 8.530 8.530 8.550 -0.020 RESID 51 (N): N 116.660 116.660 115.684 0.976 RESID 51 (N): HA 4.840 4.840 4.802 0.038 RESID 51 (N): CA 54.110 54.110 53.197 0.913 RESID 51 (N): CB 40.960 40.960 38.936 2.024 RESID 51 (N): H 7.280 7.280 7.702 -0.422 RESID 52 (G): N 107.530 107.530 107.737 -0.207 RESID 52 (G): CA 46.130 46.130 46.346 -0.216 RESID 52 (G): H 7.720 7.720 7.747 -0.027 RESID 53 (F): N 123.430 123.430 118.631 4.799 RESID 53 (F): HA 4.800 4.800 4.698 0.102 RESID 53 (F): CA 56.650 56.650 55.870 0.780 RESID 53 (F): CB 38.100 38.100 39.837 -1.737 RESID 53 (F): H 8.210 8.210 7.561 0.649 RESID 54 (D): N 117.170 117.170 118.964 -1.794 RESID 54 (D): HA 4.570 4.570 4.492 0.078 RESID 54 (D): CA 53.990 53.990 55.307 -1.317 RESID 54 (D): CB 41.800 41.800 40.722 1.078 RESID 54 (D): H 7.720 7.720 8.271 -0.551 RESID 55 (D): N 121.390 121.390 121.650 -0.260 RESID 55 (D): HA 4.660 4.660 4.297 0.363 RESID 55 (D): CB 39.270 39.270 40.474 -1.204 RESID 55 (D): H 7.830 7.830 8.196 -0.366 RESID 56 (V): HA 3.410 3.410 3.806 -0.396 RESID 56 (V): CA 66.060 66.060 64.648 1.412 RESID 56 (V): CB 31.780 31.780 31.436 0.344 RESID 56 (V): H 8.800 8.800 8.420 0.380 RESID 57 (H): N 121.390 121.390 114.564 6.826 RESID 57 (H): HA 4.200 4.200 4.590 -0.390 RESID 57 (H): CB 29.130 29.130 28.627 0.503 RESID 57 (H): H 8.390 8.390 7.816 0.574 RESID 58 (F): N 121.980 121.980 118.609 3.371 RESID 58 (F): HA 4.360 4.360 4.794 -0.434 RESID 58 (F): CA 60.150 60.150 58.292 1.858 RESID 58 (F): CB 39.870 39.870 41.566 -1.696 RESID 58 (F): H 7.930 7.930 7.418 0.512 RESID 59 (L): N 121.800 121.800 120.077 1.723 RESID 59 (L): HA 4.040 4.040 4.114 -0.074 RESID 59 (L): CA 57.730 57.730 57.625 0.105 RESID 59 (L): CB 41.920 41.920 41.326 0.594 RESID 59 (L): H 7.730 7.730 7.447 0.283 RESID 60 (G): N 106.180 106.180 101.110 5.070 RESID 60 (G): CA 46.100 46.100 44.311 1.789 RESID 60 (G): H 7.800 7.800 8.162 -0.362 RESID 61 (S): N 116.150 116.150 114.863 1.287 RESID 61 (S): HA 4.770 4.770 4.493 0.277 RESID 61 (S): CA 59.370 59.370 58.359 1.011 RESID 61 (S): CB 64.450 64.450 64.418 0.032 RESID 61 (S): H 7.610 7.610 8.130 -0.520 RESID 62 (N): HA 4.670 4.670 4.907 -0.237 RESID 62 (N): CA 53.870 53.870 54.802 -0.932 RESID 62 (N): CB 39.150 39.150 39.757 -0.607 RESID 63 (V): N 120.030 120.030 121.402 -1.372 RESID 63 (V): HA 4.090 4.090 3.962 0.128 RESID 63 (V): CA 62.680 62.680 64.230 -1.550 RESID 63 (V): CB 32.870 32.870 32.854 0.016 RESID 63 (V): H 7.770 7.770 8.678 -0.908 RESID 64 (M): N 125.400 125.400 115.711 9.689 RESID 64 (M): HA 4.460 4.460 4.128 0.332 RESID 64 (M): CA 55.610 55.610 56.200 -0.590 RESID 64 (M): CB 34.400 34.400 30.196 4.204 RESID 64 (M): H 7.900 7.900 8.068 -0.168 RESID 65 (E): N 124.210 124.210 118.546 5.664 RESID 65 (E): HA 4.680 4.680 4.431 0.249 RESID 65 (E): CA 54.720 54.720 56.354 -1.634 RESID 65 (E): CB 33.000 33.000 31.108 1.892 RESID 65 (E): H 8.810 8.810 8.048 0.762 RESID 66 (E): N 125.500 125.500 119.727 5.773 RESID 66 (E): HA 3.660 3.660 3.934 -0.274 RESID 66 (E): CA 61.620 61.620 59.950 1.671 RESID 66 (E): CB 29.250 29.250 29.361 -0.111 RESID 66 (E): H 9.290 9.290 8.906 0.384 RESID 67 (Q): N 119.780 119.780 119.071 0.709 RESID 67 (Q): HA 3.740 3.740 4.079 -0.339 RESID 67 (Q): CA 59.060 59.060 59.722 -0.662 RESID 67 (Q): CB 29.080 29.080 28.078 1.002 RESID 67 (Q): H 9.090 9.090 8.429 0.661 RESID 68 (D): N 119.450 119.450 118.979 0.471 RESID 68 (D): HA 4.460 4.460 4.425 0.035 RESID 68 (D): CA 57.800 57.800 57.423 0.376 RESID 68 (D): CB 41.390 41.390 40.542 0.848 RESID 68 (D): H 7.400 7.400 8.439 -1.039 RESID 69 (L): N 116.950 116.950 118.178 -1.228 RESID 69 (L): HA 4.140 4.140 3.976 0.164 RESID 69 (L): CA 56.530 56.530 57.384 -0.854 RESID 69 (L): CB 41.560 41.560 41.793 -0.233 RESID 69 (L): H 7.180 7.180 7.737 -0.557 RESID 70 (R): N 123.140 123.140 119.162 3.978 RESID 70 (R): HA 3.920 3.920 4.044 -0.124 RESID 70 (R): CA 59.780 59.780 58.802 0.978 RESID 70 (R): CB 30.220 30.220 29.940 0.280 RESID 70 (R): H 7.990 7.990 7.344 0.646 RESID 71 (D): N 121.960 121.960 118.598 3.362 RESID 71 (D): HA 4.450 4.450 4.443 0.007 RESID 71 (D): CA 57.360 57.360 56.684 0.675 RESID 71 (D): CB 40.550 40.550 40.854 -0.304 RESID 71 (D): H 8.460 8.460 8.398 0.062 RESID 72 (I): N 112.900 112.900 111.463 1.437 RESID 72 (I): HA 4.490 4.490 4.306 0.184 RESID 72 (I): CA 61.960 61.960 62.334 -0.374 RESID 72 (I): CB 38.300 38.300 38.598 -0.298 RESID 72 (I): H 7.180 7.180 7.359 -0.179 RESID 73 (G): N 108.400 108.400 106.887 1.513 RESID 73 (G): CA 46.150 46.150 44.812 1.338 RESID 73 (G): H 7.650 7.650 7.389 0.261 RESID 74 (I): N 123.110 123.110 124.484 -1.374 RESID 74 (I): HA 4.130 4.130 3.344 0.786 RESID 74 (I): CA 61.230 61.230 62.234 -1.004 RESID 74 (I): CB 34.440 34.440 36.810 -2.370 RESID 74 (I): H 7.860 7.860 7.625 0.235 RESID 75 (S): HA 3.820 3.820 4.492 -0.672 RESID 75 (S): CA 59.540 59.540 57.457 2.083 RESID 75 (S): CB 63.630 63.630 64.494 -0.864 RESID 76 (D): N 127.640 127.640 124.074 3.566 RESID 76 (D): HA 4.800 4.800 4.910 -0.110 RESID 76 (D): CA 52.300 52.300 52.291 0.009 RESID 76 (D): CB 42.040 42.040 42.247 -0.207 RESID 76 (D): H 8.000 8.000 7.793 0.207 RESID 77 (P): HA 3.990 3.990 4.297 -0.307 RESID 77 (P): CA 65.580 65.580 65.582 -0.002 RESID 77 (P): CB 34.440 34.440 32.082 2.358 RESID 78 (Q): N 120.390 120.390 116.615 3.775 RESID 78 (Q): HA 4.150 4.150 4.231 -0.081 RESID 78 (Q): CA 59.180 59.180 57.972 1.208 RESID 78 (Q): CB 27.800 27.800 27.948 -0.148 RESID 78 (Q): H 8.200 8.200 8.721 -0.521 RESID 79 (H): N 123.160 123.160 115.733 7.427 RESID 79 (H): HA 4.400 4.400 4.617 -0.217 RESID 79 (H): CA 57.490 57.490 56.206 1.284 RESID 79 (H): CB 31.180 31.180 30.478 0.702 RESID 79 (H): H 8.060 8.060 7.901 0.159 RESID 80 (R): N 118.250 118.250 120.699 -2.449 RESID 80 (R): HA 3.760 3.760 4.222 -0.462 RESID 80 (R): CA 61.840 61.840 59.299 2.541 RESID 80 (R): CB 31.780 31.780 30.663 1.117 RESID 80 (R): H 8.060 8.060 8.072 -0.012 RESID 81 (R): N 118.850 118.850 119.733 -0.883 RESID 81 (R): HA 3.930 3.930 4.121 -0.191 RESID 81 (R): CA 60.270 60.270 59.243 1.027 RESID 81 (R): CB 30.220 30.220 30.061 0.159 RESID 81 (R): H 7.700 7.700 8.069 -0.369 RESID 82 (K): N 121.700 121.700 119.493 2.207 RESID 82 (K): HA 4.050 4.050 4.094 -0.044 RESID 82 (K): CA 59.660 59.660 59.862 -0.202 RESID 82 (K): CB 33.110 33.110 32.096 1.014 RESID 82 (K): H 8.030 8.030 8.158 -0.128 RESID 83 (L): N 122.310 122.310 119.488 2.822 RESID 83 (L): HA 3.810 3.810 4.032 -0.222 RESID 83 (L): CA 58.460 58.460 57.427 1.033 RESID 83 (L): CB 42.650 42.650 42.077 0.573 RESID 83 (L): H 8.130 8.130 7.503 0.627 RESID 84 (L): N 119.760 119.760 117.876 1.884 RESID 84 (L): HA 3.970 3.970 4.282 -0.312 RESID 84 (L): CA 58.340 58.340 56.819 1.521 RESID 84 (L): CB 42.040 42.040 42.048 -0.008 RESID 84 (L): H 8.030 8.030 7.471 0.559 RESID 85 (Q): N 119.520 119.520 120.098 -0.578 RESID 85 (Q): HA 4.000 4.000 4.154 -0.154 RESID 85 (Q): CA 59.000 59.000 59.073 -0.073 RESID 85 (Q): CB 28.890 28.890 29.130 -0.240 RESID 85 (Q): H 8.340 8.340 8.110 0.230 RESID 86 (A): N 124.280 124.280 120.421 3.859 RESID 86 (A): HA 4.290 4.290 4.419 -0.129 RESID 86 (A): CA 55.200 55.200 54.017 1.183 RESID 86 (A): CB 19.350 19.350 19.067 0.283 RESID 86 (A): H 8.320 8.320 8.331 -0.011 RESID 87 (A): N 124.840 124.840 120.033 4.807 RESID 87 (A): HA 4.050 4.050 4.056 -0.006 RESID 87 (A): CA 55.320 55.320 53.923 1.397 RESID 87 (A): CB 18.150 18.150 18.955 -0.805 RESID 87 (A): H 8.770 8.770 7.797 0.973 RESID 88 (R): N 118.020 118.020 116.980 1.040 RESID 88 (R): HA 4.240 4.240 4.156 0.084 RESID 88 (R): CA 58.090 58.090 58.085 0.005 RESID 88 (R): CB 30.440 30.440 30.630 -0.190 RESID 88 (R): H 8.010 8.010 7.791 0.219 RESID 89 (S): N 115.060 115.060 112.762 2.298 RESID 89 (S): HA 4.530 4.530 4.303 0.227 RESID 89 (S): CA 58.630 58.630 59.081 -0.452 RESID 89 (S): CB 64.370 64.370 63.399 0.971 RESID 89 (S): H 7.620 7.620 7.734 -0.114 RESID 90 (L): N 126.540 126.540 123.874 2.666 RESID 90 (L): HA 4.410 4.410 4.241 0.169 RESID 90 (L): CA 54.470 54.470 54.227 0.243 RESID 90 (L): CB 41.440 41.440 41.587 -0.147 RESID 90 (L): H 7.350 7.350 7.125 0.225 RESID 91 (P): HA 4.390 4.390 4.539 -0.149 RESID 91 (P): CA 63.280 63.280 62.161 1.119 RESID 91 (P): CB 32.510 32.510 32.181 0.329 RESID 92 (K): N 122.480 122.480 120.144 2.336 RESID 92 (K): HA 4.320 4.320 4.207 0.113 RESID 92 (K): CA 56.280 56.280 55.852 0.428 RESID 92 (K): CB 33.350 33.350 32.574 0.776 RESID 92 (K): H 8.330 8.330 8.154 0.176 RESID 93 (V): N 122.310 122.310 120.819 1.491 RESID 93 (V): HA 4.070 4.070 4.124 -0.054 RESID 93 (V): CA 63.130 63.130 61.861 1.269 RESID 93 (V): CB 33.230 33.230 33.129 0.101 RESID 93 (V): H 8.060 8.060 8.330 -0.270 RESID 94 (K): N 127.330 127.330 128.115 -0.785 RESID 94 (K): HA 4.290 4.290 3.990 0.300 RESID 94 (K): CA 56.530 56.530 56.735 -0.205 RESID 94 (K): CB 33.470 33.470 32.081 1.389 RESID 94 (K): H 8.340 8.340 8.782 -0.442 RESID 95 (A): N 127.620 127.620 120.225 7.395 RESID 95 (A): HA 4.270 4.270 3.834 0.436 RESID 95 (A): CA 52.980 52.980 52.612 0.368 RESID 95 (A): CB 19.350 19.350 18.095 1.255 RESID 95 (A): H 8.290 8.290 7.633 0.657 RESID 96 (L): N 123.670 123.670 118.611 5.059 RESID 96 (L): HA 4.300 4.300 3.947 0.353 RESID 96 (L): CA 56.530 56.530 54.515 2.015 RESID 96 (L): CB 42.650 42.650 40.847 1.803 RESID 96 (L): H 8.240 8.240 8.528 -0.288 RESID 97 (G): N 111.540 111.540 107.888 3.652 RESID 97 (G): CA 45.780 45.780 45.250 0.530 RESID 97 (G): H 8.400 8.400 7.895 0.505 RESID 98 (Y): N 122.570 122.570 119.137 3.433 RESID 98 (Y): HA 4.590 4.590 4.814 -0.224 RESID 98 (Y): CA 58.340 58.340 56.840 1.500 RESID 98 (Y): CB 39.150 39.150 39.400 -0.250 RESID 98 (Y): H 8.060 8.060 7.396 0.664 RESID 99 (D): N 124.880 124.880 121.852 3.028 RESID 99 (D): HA 4.560 4.560 4.684 -0.124 RESID 99 (D): CA 55.400 55.400 54.037 1.363 RESID 99 (D): CB 41.650 41.650 42.624 -0.974 RESID 99 (D): H 8.350 8.350 8.721 -0.371 RESID 100 (G): N 110.340 110.340 109.316 1.024 RESID 100 (G): CA 45.610 45.610 44.596 1.014 RESID 100 (G): H 7.540 7.540 8.427 -0.887 N HA C CA CB H RESID 23 (S): 2.593 -1.232 ----- ----- ----- -0.949 RESID 26 (R): 2.269 -0.116 ----- -0.031 -0.211 -0.199 RESID 27 (T): 4.695 -0.156 ----- 0.881 -0.216 0.088 RESID 28 (L): 4.841 0.390 ----- 0.374 1.177 -0.006 RESID 29 (E): 4.782 0.232 ----- -1.213 1.341 -0.395 RESID 30 (Q): 4.878 -0.013 ----- 1.029 0.423 0.258 RESID 31 (S): 5.313 -0.064 ----- 1.516 0.550 0.440 RESID 32 (V): 1.914 -0.297 ----- 0.743 0.369 0.019 RESID 33 (G): 2.987 ----- ----- 0.521 ----- 0.581 RESID 34 (E): 1.679 -0.042 ----- 0.223 1.289 -0.613 RESID 35 (W): 4.071 -0.019 ----- 0.956 -0.873 0.294 RESID 36 (L): 4.033 -0.049 ----- -0.342 0.616 0.740 RESID 37 (E): 2.520 -0.007 ----- -0.253 -0.189 -0.148 RESID 38 (S): 5.367 -0.055 ----- 0.618 0.129 0.074 RESID 39 (I): 1.476 0.050 ----- 0.113 -0.604 -0.295 RESID 40 (G): 3.546 ----- ----- 1.943 ----- -0.389 RESID 41 (L): 1.447 0.272 ----- -0.289 1.775 -0.524 RESID 42 (Q): 2.276 0.002 ----- -0.136 -0.809 1.150 RESID 43 (Q): ----- 0.164 ----- -0.396 -0.299 ----- RESID 44 (Y): 0.553 0.320 ----- 1.523 0.218 -0.398 RESID 45 (E): 4.056 -0.270 ----- 1.590 0.914 0.193 RESID 46 (S): -0.356 -0.207 ----- 1.077 ----- 0.629 RESID 47 (K): 2.221 -0.049 ----- 1.179 0.577 0.057 RESID 48 (L): 2.406 -0.066 ----- 2.925 -1.491 0.617 RESID 49 (L): 0.245 -0.497 ----- 1.512 -0.602 0.821 RESID 50 (L): 0.707 0.151 ----- -0.323 0.256 -0.020 RESID 51 (N): 0.976 0.038 ----- 0.913 2.024 -0.422 RESID 52 (G): -0.207 ----- ----- -0.216 ----- -0.027 RESID 53 (F): 4.799 0.102 ----- 0.780 -1.737 0.649 RESID 54 (D): -1.794 0.078 ----- -1.317 1.078 -0.551 RESID 55 (D): -0.260 0.363 ----- ----- -1.204 -0.366 RESID 56 (V): ----- -0.396 ----- 1.412 0.344 0.380 RESID 57 (H): 6.826 -0.390 ----- ----- 0.503 0.574 RESID 58 (F): 3.371 -0.434 ----- 1.858 -1.696 0.512 RESID 59 (L): 1.723 -0.074 ----- 0.105 0.594 0.283 RESID 60 (G): 5.070 ----- ----- 1.789 ----- -0.362 RESID 61 (S): 1.287 0.277 ----- 1.011 0.032 -0.520 RESID 62 (N): ----- -0.237 ----- -0.932 -0.607 ----- RESID 63 (V): -1.372 0.128 ----- -1.550 0.016 -0.908 RESID 64 (M): 9.689 0.332 ----- -0.590 4.204 -0.168 RESID 65 (E): 5.664 0.249 ----- -1.634 1.892 0.762 RESID 66 (E): 5.773 -0.274 ----- 1.671 -0.111 0.384 RESID 67 (Q): 0.709 -0.339 ----- -0.662 1.002 0.661 RESID 68 (D): 0.471 0.035 ----- 0.376 0.848 -1.039 RESID 69 (L): -1.228 0.164 ----- -0.854 -0.233 -0.557 RESID 70 (R): 3.978 -0.124 ----- 0.978 0.280 0.646 RESID 71 (D): 3.362 0.007 ----- 0.675 -0.304 0.062 RESID 72 (I): 1.437 0.184 ----- -0.374 -0.298 -0.179 RESID 73 (G): 1.513 ----- ----- 1.338 ----- 0.261 RESID 74 (I): -1.374 0.786 ----- -1.004 -2.370 0.235 RESID 75 (S): ----- -0.672 ----- 2.083 -0.864 ----- RESID 76 (D): 3.566 -0.110 ----- 0.009 -0.207 0.207 RESID 77 (P): ----- -0.307 ----- -0.002 2.358 ----- RESID 78 (Q): 3.775 -0.081 ----- 1.208 -0.148 -0.521 RESID 79 (H): 7.427 -0.217 ----- 1.284 0.702 0.159 RESID 80 (R): -2.449 -0.462 ----- 2.541 1.117 -0.012 RESID 81 (R): -0.883 -0.191 ----- 1.027 0.159 -0.369 RESID 82 (K): 2.207 -0.044 ----- -0.202 1.014 -0.128 RESID 83 (L): 2.822 -0.222 ----- 1.033 0.573 0.627 RESID 84 (L): 1.884 -0.312 ----- 1.521 -0.008 0.559 RESID 85 (Q): -0.578 -0.154 ----- -0.073 -0.240 0.230 RESID 86 (A): 3.859 -0.129 ----- 1.183 0.283 -0.011 RESID 87 (A): 4.807 -0.006 ----- 1.397 -0.805 0.973 RESID 88 (R): 1.040 0.084 ----- 0.005 -0.190 0.219 RESID 89 (S): 2.298 0.227 ----- -0.452 0.971 -0.114 RESID 90 (L): 2.666 0.169 ----- 0.243 -0.147 0.225 RESID 91 (P): ----- -0.149 ----- 1.119 0.329 ----- RESID 92 (K): 2.336 0.113 ----- 0.428 0.776 0.176 RESID 93 (V): 1.491 -0.054 ----- 1.269 0.101 -0.270 RESID 94 (K): -0.785 0.300 ----- -0.205 1.389 -0.442 RESID 95 (A): 7.395 0.436 ----- 0.368 1.255 0.657 RESID 96 (L): 5.059 0.353 ----- 2.015 1.803 -0.288 RESID 97 (G): 3.652 ----- ----- 0.530 ----- 0.505 RESID 98 (Y): 3.433 -0.224 ----- 1.500 -0.250 0.664 RESID 99 (D): 3.028 -0.124 ----- 1.363 -0.974 -0.371 RESID 100 (G): 1.024 ----- ----- 1.014 ----- -0.887 DATA CS_STAT_INFO N RMS: 3.503 ppm Count: 70 Average Difference: -2.572 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 84 Average Difference: 0.022 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 74 Average Difference: -0.601 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 68 Average Difference: -0.237 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 71 Average Difference: -0.058 +/- 0.492 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.712 -0.202 RESID 22 (I): CA 63.400 63.400 61.309 2.091 RESID 22 (I): CB 39.150 39.150 39.543 -0.393 RESID 23 (S): N 120.770 120.770 121.935 -1.165 RESID 23 (S): HA 4.170 4.170 4.417 -0.247 RESID 23 (S): H 8.370 8.370 8.841 -0.471 RESID 26 (R): N 123.960 123.960 119.667 4.293 RESID 26 (R): HA 4.420 4.420 4.499 -0.079 RESID 26 (R): CA 56.400 56.400 55.110 1.290 RESID 26 (R): CB 30.220 30.220 30.916 -0.696 RESID 26 (R): H 8.160 8.160 8.295 -0.135 RESID 27 (T): N 117.400 117.400 111.479 5.921 RESID 27 (T): HA 4.240 4.240 4.621 -0.381 RESID 27 (T): CA 61.710 61.710 61.113 0.597 RESID 27 (T): CB 70.280 70.280 69.851 0.429 RESID 27 (T): H 8.150 8.150 8.285 -0.135 RESID 28 (L): N 125.240 125.240 120.948 4.292 RESID 28 (L): HA 4.300 4.300 4.548 -0.248 RESID 28 (L): CA 55.800 55.800 54.308 1.492 RESID 28 (L): CB 42.650 42.650 43.833 -1.183 RESID 28 (L): H 8.230 8.230 7.552 0.678 RESID 29 (E): N 123.420 123.420 116.771 6.649 RESID 29 (E): HA 4.300 4.300 4.077 0.223 RESID 29 (E): CA 57.130 57.130 57.641 -0.511 RESID 29 (E): CB 30.340 30.340 28.370 1.970 RESID 29 (E): H 8.360 8.360 8.479 -0.119 RESID 30 (Q): N 122.830 122.830 117.045 5.785 RESID 30 (Q): HA 4.540 4.540 4.550 -0.010 RESID 30 (Q): CA 55.920 55.920 54.627 1.293 RESID 30 (Q): CB 31.300 31.300 31.807 -0.507 RESID 30 (Q): H 8.090 8.090 7.874 0.216 RESID 31 (S): N 120.590 120.590 114.574 6.016 RESID 31 (S): HA 4.700 4.700 4.741 -0.041 RESID 31 (S): CA 57.610 57.610 56.420 1.190 RESID 31 (S): CB 65.900 65.900 65.091 0.809 RESID 31 (S): H 8.760 8.760 8.368 0.392 RESID 32 (V): N 124.160 124.160 122.767 1.393 RESID 32 (V): HA 3.770 3.770 4.061 -0.291 RESID 32 (V): CA 67.630 67.630 66.884 0.746 RESID 32 (V): CB 32.270 32.270 31.898 0.372 RESID 32 (V): H 9.030 9.030 8.994 0.036 RESID 33 (G): N 110.070 110.070 107.175 2.895 RESID 33 (G): CA 48.200 48.200 47.874 0.326 RESID 33 (G): H 9.020 9.020 8.076 0.944 RESID 34 (E): N 124.850 124.850 123.541 1.309 RESID 34 (E): HA 4.080 4.080 4.064 0.016 RESID 34 (E): CA 59.420 59.420 58.818 0.602 RESID 34 (E): CB 30.340 30.340 28.910 1.430 RESID 34 (E): H 7.960 7.960 8.327 -0.367 RESID 35 (W): N 125.670 125.670 120.967 4.703 RESID 35 (W): HA 4.240 4.240 4.296 -0.056 RESID 35 (W): CA 61.710 61.710 60.422 1.288 RESID 35 (W): CB 28.280 28.280 29.172 -0.892 RESID 35 (W): H 8.580 8.580 8.358 0.222 RESID 36 (L): N 121.440 121.440 117.448 3.992 RESID 36 (L): HA 3.350 3.350 3.382 -0.032 RESID 36 (L): CA 57.370 57.370 57.711 -0.341 RESID 36 (L): CB 41.920 41.920 41.289 0.631 RESID 36 (L): H 9.130 9.130 8.387 0.743 RESID 37 (E): N 122.290 122.290 119.896 2.394 RESID 37 (E): HA 4.010 4.010 3.992 0.018 RESID 37 (E): CA 59.060 59.060 59.375 -0.315 RESID 37 (E): CB 29.060 29.060 29.202 -0.142 RESID 37 (E): H 8.250 8.250 8.397 -0.147 RESID 38 (S): N 118.850 118.850 113.525 5.325 RESID 38 (S): HA 4.280 4.280 4.306 -0.026 RESID 38 (S): CA 61.820 61.820 60.659 1.161 RESID 38 (S): CB 63.650 63.650 63.435 0.214 RESID 38 (S): H 7.850 7.850 7.754 0.096 RESID 39 (I): N 115.190 115.190 113.722 1.468 RESID 39 (I): HA 4.510 4.510 4.465 0.045 RESID 39 (I): CA 60.990 60.990 60.753 0.237 RESID 39 (I): CB 38.660 38.660 39.203 -0.543 RESID 39 (I): H 6.940 6.940 7.182 -0.242 RESID 40 (G): N 112.250 112.250 108.226 4.024 RESID 40 (G): CA 47.180 47.180 45.355 1.825 RESID 40 (G): H 7.630 7.630 7.868 -0.238 RESID 41 (L): N 121.470 121.470 120.199 1.271 RESID 41 (L): HA 4.770 4.770 4.522 0.248 RESID 41 (L): CA 53.630 53.630 53.311 0.319 RESID 41 (L): CB 43.130 43.130 42.429 0.701 RESID 41 (L): H 7.810 7.810 8.286 -0.476 RESID 42 (Q): N 122.310 122.310 119.967 2.343 RESID 42 (Q): HA 3.890 3.890 3.858 0.032 RESID 42 (Q): CA 59.410 59.410 59.534 -0.124 RESID 42 (Q): CB 27.560 27.560 28.273 -0.713 RESID 42 (Q): H 9.070 9.070 7.949 1.121 RESID 43 (Q): HA 4.240 4.240 4.073 0.167 RESID 43 (Q): CA 58.000 58.000 58.389 -0.389 RESID 43 (Q): CB 27.320 27.320 27.745 -0.425 RESID 44 (Y): N 121.180 121.180 120.422 0.758 RESID 44 (Y): HA 4.790 4.790 4.454 0.336 RESID 44 (Y): CA 58.580 58.580 58.418 0.162 RESID 44 (Y): CB 38.300 38.300 38.271 0.029 RESID 44 (Y): H 7.640 7.640 8.100 -0.460 RESID 45 (E): N 124.810 124.810 121.226 3.584 RESID 45 (E): HA 3.610 3.610 3.816 -0.206 RESID 45 (E): CA 61.590 61.590 60.102 1.488 RESID 45 (E): CB 30.090 30.090 29.149 0.941 RESID 45 (E): H 7.850 7.850 7.757 0.093 RESID 46 (S): N 114.660 114.660 114.873 -0.213 RESID 46 (S): HA 4.000 4.000 4.103 -0.103 RESID 46 (S): CA 62.920 62.920 61.679 1.241 RESID 46 (S): H 8.790 8.790 8.276 0.514 RESID 47 (K): N 122.810 122.810 121.735 1.075 RESID 47 (K): HA 4.120 4.120 4.090 0.030 RESID 47 (K): CA 59.560 59.560 59.031 0.529 RESID 47 (K): CB 32.950 32.950 32.512 0.438 RESID 47 (K): H 7.810 7.810 8.131 -0.321 RESID 48 (L): N 121.420 121.420 118.585 2.835 RESID 48 (L): HA 4.210 4.210 4.332 -0.122 RESID 48 (L): CA 59.420 59.420 56.145 3.275 RESID 48 (L): CB 40.350 40.350 42.089 -1.739 RESID 48 (L): H 8.010 8.010 8.050 -0.040 RESID 49 (L): N 121.260 121.260 120.540 0.720 RESID 49 (L): HA 3.890 3.890 4.423 -0.533 RESID 49 (L): CA 59.060 59.060 57.252 1.808 RESID 49 (L): CB 41.920 41.920 42.622 -0.702 RESID 49 (L): H 8.520 8.520 7.547 0.973 RESID 50 (L): N 121.260 121.260 120.508 0.752 RESID 50 (L): HA 4.220 4.220 4.104 0.116 RESID 50 (L): CA 57.010 57.010 57.161 -0.151 RESID 50 (L): CB 42.160 42.160 41.902 0.258 RESID 50 (L): H 8.530 8.530 8.631 -0.101 RESID 51 (N): N 116.660 116.660 115.846 0.814 RESID 51 (N): HA 4.840 4.840 4.814 0.026 RESID 51 (N): CA 54.110 54.110 53.116 0.994 RESID 51 (N): CB 40.960 40.960 38.973 1.987 RESID 51 (N): H 7.280 7.280 7.746 -0.466 RESID 52 (G): N 107.530 107.530 107.694 -0.164 RESID 52 (G): CA 46.130 46.130 46.378 -0.248 RESID 52 (G): H 7.720 7.720 7.746 -0.026 RESID 53 (F): N 123.430 123.430 118.391 5.039 RESID 53 (F): HA 4.800 4.800 4.585 0.215 RESID 53 (F): CA 56.650 56.650 56.058 0.592 RESID 53 (F): CB 38.100 38.100 39.441 -1.341 RESID 53 (F): H 8.210 8.210 7.540 0.670 RESID 54 (D): N 117.170 117.170 118.443 -1.273 RESID 54 (D): HA 4.570 4.570 4.554 0.016 RESID 54 (D): CA 53.990 53.990 55.128 -1.138 RESID 54 (D): CB 41.800 41.800 40.859 0.941 RESID 54 (D): H 7.720 7.720 8.259 -0.539 RESID 55 (D): N 121.390 121.390 120.408 0.982 RESID 55 (D): HA 4.660 4.660 4.490 0.170 RESID 55 (D): CB 39.270 39.270 39.592 -0.322 RESID 55 (D): H 7.830 7.830 8.077 -0.247 RESID 56 (V): HA 3.410 3.410 3.675 -0.265 RESID 56 (V): CA 66.060 66.060 65.108 0.952 RESID 56 (V): CB 31.780 31.780 31.840 -0.060 RESID 56 (V): H 8.800 8.800 8.239 0.561 RESID 57 (H): N 121.390 121.390 113.145 8.245 RESID 57 (H): HA 4.200 4.200 4.525 -0.325 RESID 57 (H): CB 29.130 29.130 28.240 0.890 RESID 57 (H): H 8.390 8.390 8.027 0.363 RESID 58 (F): N 121.980 121.980 118.764 3.216 RESID 58 (F): HA 4.360 4.360 4.686 -0.326 RESID 58 (F): CA 60.150 60.150 57.477 2.673 RESID 58 (F): CB 39.870 39.870 40.930 -1.060 RESID 58 (F): H 7.930 7.930 7.757 0.173 RESID 59 (L): N 121.800 121.800 121.631 0.169 RESID 59 (L): HA 4.040 4.040 4.390 -0.350 RESID 59 (L): CA 57.730 57.730 57.557 0.173 RESID 59 (L): CB 41.920 41.920 41.277 0.643 RESID 59 (L): H 7.730 7.730 7.480 0.250 RESID 60 (G): N 106.180 106.180 103.383 2.797 RESID 60 (G): CA 46.100 46.100 45.761 0.338 RESID 60 (G): H 7.800 7.800 8.625 -0.825 RESID 61 (S): N 116.150 116.150 115.174 0.976 RESID 61 (S): HA 4.770 4.770 4.497 0.273 RESID 61 (S): CA 59.370 59.370 59.193 0.177 RESID 61 (S): CB 64.450 64.450 63.846 0.604 RESID 61 (S): H 7.610 7.610 7.788 -0.178 RESID 62 (N): HA 4.670 4.670 4.703 -0.033 RESID 62 (N): CA 53.870 53.870 54.425 -0.555 RESID 62 (N): CB 39.150 39.150 39.598 -0.448 RESID 63 (V): N 120.030 120.030 122.491 -2.461 RESID 63 (V): HA 4.090 4.090 3.888 0.202 RESID 63 (V): CA 62.680 62.680 64.518 -1.838 RESID 63 (V): CB 32.870 32.870 32.266 0.604 RESID 63 (V): H 7.770 7.770 8.507 -0.737 RESID 64 (M): N 125.400 125.400 116.622 8.778 RESID 64 (M): HA 4.460 4.460 4.101 0.359 RESID 64 (M): CA 55.610 55.610 55.897 -0.286 RESID 64 (M): CB 34.400 34.400 31.037 3.363 RESID 64 (M): H 7.900 7.900 8.093 -0.193 RESID 65 (E): N 124.210 124.210 118.175 6.035 RESID 65 (E): HA 4.680 4.680 4.363 0.317 RESID 65 (E): CA 54.720 54.720 55.850 -1.130 RESID 65 (E): CB 33.000 33.000 31.605 1.395 RESID 65 (E): H 8.810 8.810 8.159 0.651 RESID 66 (E): N 125.500 125.500 120.194 5.306 RESID 66 (E): HA 3.660 3.660 3.923 -0.263 RESID 66 (E): CA 61.620 61.620 59.788 1.832 RESID 66 (E): CB 29.250 29.250 29.351 -0.101 RESID 66 (E): H 9.290 9.290 8.833 0.457 RESID 67 (Q): N 119.780 119.780 119.841 -0.061 RESID 67 (Q): HA 3.740 3.740 4.148 -0.408 RESID 67 (Q): CA 59.060 59.060 58.810 0.250 RESID 67 (Q): CB 29.080 29.080 27.854 1.226 RESID 67 (Q): H 9.090 9.090 8.437 0.653 RESID 68 (D): N 119.450 119.450 118.533 0.917 RESID 68 (D): HA 4.460 4.460 4.439 0.021 RESID 68 (D): CA 57.800 57.800 57.828 -0.028 RESID 68 (D): CB 41.390 41.390 40.506 0.884 RESID 68 (D): H 7.400 7.400 8.603 -1.203 RESID 69 (L): N 116.950 116.950 117.719 -0.769 RESID 69 (L): HA 4.140 4.140 4.006 0.134 RESID 69 (L): CA 56.530 56.530 57.777 -1.247 RESID 69 (L): CB 41.560 41.560 41.799 -0.239 RESID 69 (L): H 7.180 7.180 7.577 -0.397 RESID 70 (R): N 123.140 123.140 119.313 3.827 RESID 70 (R): HA 3.920 3.920 4.036 -0.116 RESID 70 (R): CA 59.780 59.780 58.888 0.892 RESID 70 (R): CB 30.220 30.220 29.970 0.250 RESID 70 (R): H 7.990 7.990 7.421 0.569 RESID 71 (D): N 121.960 121.960 118.336 3.624 RESID 71 (D): HA 4.450 4.450 4.435 0.015 RESID 71 (D): CA 57.360 57.360 57.039 0.321 RESID 71 (D): CB 40.550 40.550 40.939 -0.389 RESID 71 (D): H 8.460 8.460 8.377 0.083 RESID 72 (I): N 112.900 112.900 112.059 0.841 RESID 72 (I): HA 4.490 4.490 4.297 0.193 RESID 72 (I): CA 61.960 61.960 61.652 0.308 RESID 72 (I): CB 38.300 38.300 38.396 -0.096 RESID 72 (I): H 7.180 7.180 7.428 -0.248 RESID 73 (G): N 108.400 108.400 107.702 0.698 RESID 73 (G): CA 46.150 46.150 44.878 1.272 RESID 73 (G): H 7.650 7.650 7.450 0.200 RESID 74 (I): N 123.110 123.110 124.880 -1.770 RESID 74 (I): HA 4.130 4.130 3.280 0.850 RESID 74 (I): CA 61.230 61.230 62.475 -1.245 RESID 74 (I): CB 34.440 34.440 36.571 -2.131 RESID 74 (I): H 7.860 7.860 7.828 0.032 RESID 75 (S): HA 3.820 3.820 4.525 -0.705 RESID 75 (S): CA 59.540 59.540 57.690 1.850 RESID 75 (S): CB 63.630 63.630 64.409 -0.779 RESID 76 (D): N 127.640 127.640 123.736 3.904 RESID 76 (D): HA 4.800 4.800 4.793 0.007 RESID 76 (D): CA 52.300 52.300 52.304 -0.004 RESID 76 (D): CB 42.040 42.040 41.999 0.041 RESID 76 (D): H 8.000 8.000 7.948 0.052 RESID 77 (P): HA 3.990 3.990 4.221 -0.231 RESID 77 (P): CA 65.580 65.580 65.262 0.318 RESID 77 (P): CB 34.440 34.440 32.102 2.338 RESID 78 (Q): N 120.390 120.390 115.689 4.701 RESID 78 (Q): HA 4.150 4.150 4.162 -0.012 RESID 78 (Q): CA 59.180 59.180 58.369 0.811 RESID 78 (Q): CB 27.800 27.800 27.796 0.004 RESID 78 (Q): H 8.200 8.200 8.891 -0.691 RESID 79 (H): N 123.160 123.160 116.560 6.600 RESID 79 (H): HA 4.400 4.400 4.583 -0.183 RESID 79 (H): CA 57.490 57.490 56.379 1.111 RESID 79 (H): CB 31.180 31.180 30.166 1.014 RESID 79 (H): H 8.060 8.060 7.991 0.069 RESID 80 (R): N 118.250 118.250 120.568 -2.318 RESID 80 (R): HA 3.760 3.760 4.178 -0.418 RESID 80 (R): CA 61.840 61.840 59.268 2.572 RESID 80 (R): CB 31.780 31.780 30.621 1.159 RESID 80 (R): H 8.060 8.060 7.934 0.126 RESID 81 (R): N 118.850 118.850 119.073 -0.223 RESID 81 (R): HA 3.930 3.930 4.140 -0.210 RESID 81 (R): CA 60.270 60.270 58.868 1.402 RESID 81 (R): CB 30.220 30.220 30.084 0.136 RESID 81 (R): H 7.700 7.700 7.994 -0.294 RESID 82 (K): N 121.700 121.700 119.667 2.033 RESID 82 (K): HA 4.050 4.050 4.112 -0.062 RESID 82 (K): CA 59.660 59.660 59.504 0.156 RESID 82 (K): CB 33.110 33.110 32.128 0.982 RESID 82 (K): H 8.030 8.030 8.034 -0.004 RESID 83 (L): N 122.310 122.310 119.421 2.889 RESID 83 (L): HA 3.810 3.810 4.054 -0.244 RESID 83 (L): CA 58.460 58.460 57.054 1.406 RESID 83 (L): CB 42.650 42.650 41.241 1.409 RESID 83 (L): H 8.130 8.130 7.510 0.620 RESID 84 (L): N 119.760 119.760 118.215 1.545 RESID 84 (L): HA 3.970 3.970 4.317 -0.347 RESID 84 (L): CA 58.340 58.340 56.475 1.865 RESID 84 (L): CB 42.040 42.040 42.175 -0.135 RESID 84 (L): H 8.030 8.030 7.500 0.530 RESID 85 (Q): N 119.520 119.520 120.173 -0.653 RESID 85 (Q): HA 4.000 4.000 4.149 -0.149 RESID 85 (Q): CA 59.000 59.000 59.142 -0.142 RESID 85 (Q): CB 28.890 28.890 28.893 -0.003 RESID 85 (Q): H 8.340 8.340 8.030 0.310 RESID 86 (A): N 124.280 124.280 120.463 3.817 RESID 86 (A): HA 4.290 4.290 4.441 -0.151 RESID 86 (A): CA 55.200 55.200 54.058 1.142 RESID 86 (A): CB 19.350 19.350 19.110 0.240 RESID 86 (A): H 8.320 8.320 7.801 0.519 RESID 87 (A): N 124.840 124.840 120.210 4.630 RESID 87 (A): HA 4.050 4.050 4.220 -0.170 RESID 87 (A): CA 55.320 55.320 54.094 1.226 RESID 87 (A): CB 18.150 18.150 18.865 -0.715 RESID 87 (A): H 8.770 8.770 7.750 1.020 RESID 88 (R): N 118.020 118.020 117.991 0.029 RESID 88 (R): HA 4.240 4.240 4.159 0.081 RESID 88 (R): CA 58.090 58.090 58.308 -0.218 RESID 88 (R): CB 30.440 30.440 30.524 -0.084 RESID 88 (R): H 8.010 8.010 7.824 0.186 RESID 89 (S): N 115.060 115.060 113.162 1.898 RESID 89 (S): HA 4.530 4.530 4.340 0.190 RESID 89 (S): CA 58.630 58.630 59.467 -0.837 RESID 89 (S): CB 64.370 64.370 63.419 0.951 RESID 89 (S): H 7.620 7.620 7.670 -0.050 RESID 90 (L): N 126.540 126.540 122.972 3.568 RESID 90 (L): HA 4.410 4.410 4.352 0.058 RESID 90 (L): CA 54.470 54.470 53.607 0.863 RESID 90 (L): CB 41.440 41.440 42.077 -0.637 RESID 90 (L): H 7.350 7.350 7.026 0.324 RESID 91 (P): HA 4.390 4.390 4.575 -0.185 RESID 91 (P): CA 63.280 63.280 62.194 1.086 RESID 91 (P): CB 32.510 32.510 32.144 0.366 RESID 92 (K): N 122.480 122.480 123.033 -0.553 RESID 92 (K): HA 4.320 4.320 4.115 0.205 RESID 92 (K): CA 56.280 56.280 55.914 0.366 RESID 92 (K): CB 33.350 33.350 32.330 1.020 RESID 92 (K): H 8.330 8.330 8.240 0.090 RESID 93 (V): N 122.310 122.310 121.164 1.146 RESID 93 (V): HA 4.070 4.070 4.001 0.069 RESID 93 (V): CA 63.130 63.130 62.511 0.619 RESID 93 (V): CB 33.230 33.230 32.603 0.627 RESID 93 (V): H 8.060 8.060 8.331 -0.271 RESID 94 (K): N 127.330 127.330 129.060 -1.730 RESID 94 (K): HA 4.290 4.290 4.181 0.109 RESID 94 (K): CA 56.530 56.530 56.758 -0.228 RESID 94 (K): CB 33.470 33.470 32.694 0.776 RESID 94 (K): H 8.340 8.340 8.180 0.160 RESID 95 (A): N 127.620 127.620 124.882 2.738 RESID 95 (A): HA 4.270 4.270 4.543 -0.273 RESID 95 (A): CA 52.980 52.980 51.386 1.594 RESID 95 (A): CB 19.350 19.350 19.173 0.177 RESID 95 (A): H 8.290 8.290 8.317 -0.027 RESID 96 (L): N 123.670 123.670 124.828 -1.158 RESID 96 (L): HA 4.300 4.300 4.264 0.036 RESID 96 (L): CA 56.530 56.530 54.851 1.679 RESID 96 (L): CB 42.650 42.650 42.746 -0.096 RESID 96 (L): H 8.240 8.240 8.549 -0.309 RESID 97 (G): N 111.540 111.540 114.313 -2.773 RESID 97 (G): CA 45.780 45.780 45.152 0.628 RESID 97 (G): H 8.400 8.400 8.820 -0.420 RESID 98 (Y): N 122.570 122.570 114.296 8.274 RESID 98 (Y): HA 4.590 4.590 4.463 0.127 RESID 98 (Y): CA 58.340 58.340 56.135 2.205 RESID 98 (Y): CB 39.150 39.150 38.844 0.306 RESID 98 (Y): H 8.060 8.060 7.778 0.282 RESID 99 (D): N 124.880 124.880 121.165 3.715 RESID 99 (D): HA 4.560 4.560 4.398 0.162 RESID 99 (D): CA 55.400 55.400 54.240 1.160 RESID 99 (D): CB 41.650 41.650 40.698 0.952 RESID 99 (D): H 8.350 8.350 8.369 -0.019 RESID 100 (G): N 110.340 110.340 109.656 0.684 RESID 100 (G): CA 45.610 45.610 44.435 1.175 RESID 100 (G): H 7.540 7.540 7.840 -0.300 N HA C CA CB H RESID 23 (S): -1.165 -0.247 ----- ----- ----- -0.471 RESID 26 (R): 4.293 -0.079 ----- 1.290 -0.696 -0.135 RESID 27 (T): 5.921 -0.381 ----- 0.597 0.429 -0.135 RESID 28 (L): 4.292 -0.248 ----- 1.492 -1.183 0.678 RESID 29 (E): 6.649 0.223 ----- -0.511 1.970 -0.119 RESID 30 (Q): 5.785 -0.010 ----- 1.293 -0.507 0.216 RESID 31 (S): 6.016 -0.041 ----- 1.190 0.809 0.392 RESID 32 (V): 1.393 -0.291 ----- 0.746 0.372 0.036 RESID 33 (G): 2.895 ----- ----- 0.326 ----- 0.944 RESID 34 (E): 1.309 0.016 ----- 0.602 1.430 -0.367 RESID 35 (W): 4.703 -0.056 ----- 1.288 -0.892 0.222 RESID 36 (L): 3.992 -0.032 ----- -0.341 0.631 0.743 RESID 37 (E): 2.394 0.018 ----- -0.315 -0.142 -0.147 RESID 38 (S): 5.325 -0.026 ----- 1.161 0.214 0.096 RESID 39 (I): 1.468 0.045 ----- 0.237 -0.543 -0.242 RESID 40 (G): 4.024 ----- ----- 1.825 ----- -0.238 RESID 41 (L): 1.271 0.248 ----- 0.319 0.701 -0.476 RESID 42 (Q): 2.343 0.032 ----- -0.124 -0.713 1.121 RESID 43 (Q): ----- 0.167 ----- -0.389 -0.425 ----- RESID 44 (Y): 0.758 0.336 ----- 0.162 0.029 -0.460 RESID 45 (E): 3.584 -0.206 ----- 1.488 0.941 0.093 RESID 46 (S): -0.213 -0.103 ----- 1.241 ----- 0.514 RESID 47 (K): 1.075 0.030 ----- 0.529 0.438 -0.321 RESID 48 (L): 2.835 -0.122 ----- 3.275 -1.739 -0.040 RESID 49 (L): 0.720 -0.533 ----- 1.808 -0.702 0.973 RESID 50 (L): 0.752 0.116 ----- -0.151 0.258 -0.101 RESID 51 (N): 0.814 0.026 ----- 0.994 1.987 -0.466 RESID 52 (G): -0.164 ----- ----- -0.248 ----- -0.026 RESID 53 (F): 5.039 0.215 ----- 0.592 -1.341 0.670 RESID 54 (D): -1.273 0.016 ----- -1.138 0.941 -0.539 RESID 55 (D): 0.982 0.170 ----- ----- -0.322 -0.247 RESID 56 (V): ----- -0.265 ----- 0.952 -0.060 0.561 RESID 57 (H): 8.245 -0.325 ----- ----- 0.890 0.363 RESID 58 (F): 3.216 -0.326 ----- 2.673 -1.060 0.173 RESID 59 (L): 0.169 -0.350 ----- 0.173 0.643 0.250 RESID 60 (G): 2.797 ----- ----- 0.338 ----- -0.825 RESID 61 (S): 0.976 0.273 ----- 0.177 0.604 -0.178 RESID 62 (N): ----- -0.033 ----- -0.555 -0.448 ----- RESID 63 (V): -2.461 0.202 ----- -1.838 0.604 -0.737 RESID 64 (M): 8.778 0.359 ----- -0.286 3.363 -0.193 RESID 65 (E): 6.035 0.317 ----- -1.130 1.395 0.651 RESID 66 (E): 5.306 -0.263 ----- 1.832 -0.101 0.457 RESID 67 (Q): -0.061 -0.408 ----- 0.250 1.226 0.653 RESID 68 (D): 0.917 0.021 ----- -0.028 0.884 -1.203 RESID 69 (L): -0.769 0.134 ----- -1.247 -0.239 -0.397 RESID 70 (R): 3.827 -0.116 ----- 0.892 0.250 0.569 RESID 71 (D): 3.624 0.015 ----- 0.321 -0.389 0.083 RESID 72 (I): 0.841 0.193 ----- 0.308 -0.096 -0.248 RESID 73 (G): 0.698 ----- ----- 1.272 ----- 0.200 RESID 74 (I): -1.770 0.850 ----- -1.245 -2.131 0.032 RESID 75 (S): ----- -0.705 ----- 1.850 -0.779 ----- RESID 76 (D): 3.904 0.007 ----- -0.004 0.041 0.052 RESID 77 (P): ----- -0.231 ----- 0.318 2.338 ----- RESID 78 (Q): 4.701 -0.012 ----- 0.811 0.004 -0.691 RESID 79 (H): 6.600 -0.183 ----- 1.111 1.014 0.069 RESID 80 (R): -2.318 -0.418 ----- 2.572 1.159 0.126 RESID 81 (R): -0.223 -0.210 ----- 1.402 0.136 -0.294 RESID 82 (K): 2.033 -0.062 ----- 0.156 0.982 -0.004 RESID 83 (L): 2.889 -0.244 ----- 1.406 1.409 0.620 RESID 84 (L): 1.545 -0.347 ----- 1.865 -0.135 0.530 RESID 85 (Q): -0.653 -0.149 ----- -0.142 -0.003 0.310 RESID 86 (A): 3.817 -0.151 ----- 1.142 0.240 0.519 RESID 87 (A): 4.630 -0.170 ----- 1.226 -0.715 1.020 RESID 88 (R): 0.029 0.081 ----- -0.218 -0.084 0.186 RESID 89 (S): 1.898 0.190 ----- -0.837 0.951 -0.050 RESID 90 (L): 3.568 0.058 ----- 0.863 -0.637 0.324 RESID 91 (P): ----- -0.185 ----- 1.086 0.366 ----- RESID 92 (K): -0.553 0.205 ----- 0.366 1.020 0.090 RESID 93 (V): 1.146 0.069 ----- 0.619 0.627 -0.271 RESID 94 (K): -1.730 0.109 ----- -0.228 0.776 0.160 RESID 95 (A): 2.738 -0.273 ----- 1.594 0.177 -0.027 RESID 96 (L): -1.158 0.036 ----- 1.679 -0.096 -0.309 RESID 97 (G): -2.773 ----- ----- 0.628 ----- -0.420 RESID 98 (Y): 8.274 0.127 ----- 2.205 0.306 0.282 RESID 99 (D): 3.715 0.162 ----- 1.160 0.952 -0.019 RESID 100 (G): 0.684 ----- ----- 1.175 ----- -0.300 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 70 Average Difference: -2.299 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 84 Average Difference: 0.012 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 74 Average Difference: -0.649 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 68 Average Difference: -0.249 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 71 Average Difference: -0.060 +/- 0.459 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.999 -0.489 RESID 22 (I): CA 63.400 63.400 60.670 2.730 RESID 22 (I): CB 39.150 39.150 40.609 -1.459 RESID 23 (S): N 120.770 120.770 115.733 5.037 RESID 23 (S): HA 4.170 4.170 4.599 -0.429 RESID 23 (S): H 8.370 8.370 8.702 -0.332 RESID 26 (R): N 123.960 123.960 119.709 4.251 RESID 26 (R): HA 4.420 4.420 4.632 -0.212 RESID 26 (R): CA 56.400 56.400 54.966 1.434 RESID 26 (R): CB 30.220 30.220 31.434 -1.214 RESID 26 (R): H 8.160 8.160 8.386 -0.226 RESID 27 (T): N 117.400 117.400 111.182 6.218 RESID 27 (T): HA 4.240 4.240 4.796 -0.556 RESID 27 (T): CA 61.710 61.710 60.861 0.849 RESID 27 (T): CB 70.280 70.280 71.106 -0.826 RESID 27 (T): H 8.150 8.150 8.121 0.029 RESID 28 (L): N 125.240 125.240 116.169 9.071 RESID 28 (L): HA 4.300 4.300 4.581 -0.281 RESID 28 (L): CA 55.800 55.800 54.836 0.964 RESID 28 (L): CB 42.650 42.650 42.858 -0.208 RESID 28 (L): H 8.230 8.230 8.200 0.030 RESID 29 (E): N 123.420 123.420 119.264 4.156 RESID 29 (E): HA 4.300 4.300 4.098 0.202 RESID 29 (E): CA 57.130 57.130 56.805 0.325 RESID 29 (E): CB 30.340 30.340 29.159 1.181 RESID 29 (E): H 8.360 8.360 8.464 -0.104 RESID 30 (Q): N 122.830 122.830 117.394 5.436 RESID 30 (Q): HA 4.540 4.540 4.353 0.187 RESID 30 (Q): CA 55.920 55.920 56.492 -0.573 RESID 30 (Q): CB 31.300 31.300 29.470 1.830 RESID 30 (Q): H 8.090 8.090 7.963 0.127 RESID 31 (S): N 120.590 120.590 116.656 3.934 RESID 31 (S): HA 4.700 4.700 4.639 0.061 RESID 31 (S): CA 57.610 57.610 56.282 1.328 RESID 31 (S): CB 65.900 65.900 65.006 0.894 RESID 31 (S): H 8.760 8.760 8.260 0.500 RESID 32 (V): N 124.160 124.160 122.067 2.093 RESID 32 (V): HA 3.770 3.770 4.078 -0.308 RESID 32 (V): CA 67.630 67.630 67.297 0.333 RESID 32 (V): CB 32.270 32.270 31.823 0.447 RESID 32 (V): H 9.030 9.030 9.006 0.024 RESID 33 (G): N 110.070 110.070 107.032 3.038 RESID 33 (G): CA 48.200 48.200 47.861 0.339 RESID 33 (G): H 9.020 9.020 8.307 0.713 RESID 34 (E): N 124.850 124.850 123.458 1.392 RESID 34 (E): HA 4.080 4.080 4.053 0.027 RESID 34 (E): CA 59.420 59.420 58.750 0.670 RESID 34 (E): CB 30.340 30.340 28.889 1.451 RESID 34 (E): H 7.960 7.960 8.290 -0.330 RESID 35 (W): N 125.670 125.670 121.411 4.259 RESID 35 (W): HA 4.240 4.240 4.501 -0.261 RESID 35 (W): CA 61.710 61.710 60.103 1.607 RESID 35 (W): CB 28.280 28.280 29.006 -0.726 RESID 35 (W): H 8.580 8.580 8.327 0.253 RESID 36 (L): N 121.440 121.440 117.357 4.083 RESID 36 (L): HA 3.350 3.350 3.406 -0.056 RESID 36 (L): CA 57.370 57.370 57.711 -0.341 RESID 36 (L): CB 41.920 41.920 41.290 0.630 RESID 36 (L): H 9.130 9.130 8.344 0.786 RESID 37 (E): N 122.290 122.290 119.656 2.634 RESID 37 (E): HA 4.010 4.010 4.020 -0.010 RESID 37 (E): CA 59.060 59.060 59.315 -0.254 RESID 37 (E): CB 29.060 29.060 29.278 -0.218 RESID 37 (E): H 8.250 8.250 8.390 -0.140 RESID 38 (S): N 118.850 118.850 113.173 5.677 RESID 38 (S): HA 4.280 4.280 4.332 -0.052 RESID 38 (S): CA 61.820 61.820 60.501 1.319 RESID 38 (S): CB 63.650 63.650 63.333 0.317 RESID 38 (S): H 7.850 7.850 7.910 -0.060 RESID 39 (I): N 115.190 115.190 112.257 2.933 RESID 39 (I): HA 4.510 4.510 4.401 0.109 RESID 39 (I): CA 60.990 60.990 61.049 -0.059 RESID 39 (I): CB 38.660 38.660 39.309 -0.649 RESID 39 (I): H 6.940 6.940 7.191 -0.251 RESID 40 (G): N 112.250 112.250 108.590 3.660 RESID 40 (G): CA 47.180 47.180 45.331 1.849 RESID 40 (G): H 7.630 7.630 8.007 -0.377 RESID 41 (L): N 121.470 121.470 120.161 1.309 RESID 41 (L): HA 4.770 4.770 4.514 0.256 RESID 41 (L): CA 53.630 53.630 53.330 0.300 RESID 41 (L): CB 43.130 43.130 42.433 0.697 RESID 41 (L): H 7.810 7.810 8.279 -0.469 RESID 42 (Q): N 122.310 122.310 119.978 2.332 RESID 42 (Q): HA 3.890 3.890 3.857 0.033 RESID 42 (Q): CA 59.410 59.410 59.492 -0.082 RESID 42 (Q): CB 27.560 27.560 28.277 -0.718 RESID 42 (Q): H 9.070 9.070 7.895 1.175 RESID 43 (Q): HA 4.240 4.240 4.014 0.226 RESID 43 (Q): CA 58.000 58.000 58.293 -0.293 RESID 43 (Q): CB 27.320 27.320 27.808 -0.488 RESID 44 (Y): N 121.180 121.180 119.473 1.707 RESID 44 (Y): HA 4.790 4.790 4.518 0.272 RESID 44 (Y): CA 58.580 58.580 57.763 0.817 RESID 44 (Y): CB 38.300 38.300 37.916 0.384 RESID 44 (Y): H 7.640 7.640 7.967 -0.327 RESID 45 (E): N 124.810 124.810 120.799 4.011 RESID 45 (E): HA 3.610 3.610 3.858 -0.248 RESID 45 (E): CA 61.590 61.590 59.889 1.701 RESID 45 (E): CB 30.090 30.090 29.416 0.674 RESID 45 (E): H 7.850 7.850 7.676 0.174 RESID 46 (S): N 114.660 114.660 114.342 0.318 RESID 46 (S): HA 4.000 4.000 4.168 -0.168 RESID 46 (S): CA 62.920 62.920 61.217 1.703 RESID 46 (S): H 8.790 8.790 8.171 0.619 RESID 47 (K): N 122.810 122.810 121.861 0.949 RESID 47 (K): HA 4.120 4.120 4.200 -0.080 RESID 47 (K): CA 59.560 59.560 58.669 0.891 RESID 47 (K): CB 32.950 32.950 32.231 0.719 RESID 47 (K): H 7.810 7.810 7.790 0.020 RESID 48 (L): N 121.420 121.420 119.015 2.405 RESID 48 (L): HA 4.210 4.210 4.267 -0.057 RESID 48 (L): CA 59.420 59.420 56.713 2.707 RESID 48 (L): CB 40.350 40.350 41.865 -1.516 RESID 48 (L): H 8.010 8.010 7.439 0.571 RESID 49 (L): N 121.260 121.260 120.671 0.589 RESID 49 (L): HA 3.890 3.890 4.395 -0.505 RESID 49 (L): CA 59.060 59.060 57.485 1.575 RESID 49 (L): CB 41.920 41.920 42.469 -0.549 RESID 49 (L): H 8.520 8.520 7.575 0.945 RESID 50 (L): N 121.260 121.260 120.629 0.631 RESID 50 (L): HA 4.220 4.220 4.084 0.136 RESID 50 (L): CA 57.010 57.010 57.296 -0.286 RESID 50 (L): CB 42.160 42.160 42.031 0.129 RESID 50 (L): H 8.530 8.530 8.557 -0.027 RESID 51 (N): N 116.660 116.660 115.730 0.930 RESID 51 (N): HA 4.840 4.840 4.819 0.021 RESID 51 (N): CA 54.110 54.110 53.218 0.893 RESID 51 (N): CB 40.960 40.960 38.815 2.145 RESID 51 (N): H 7.280 7.280 7.657 -0.377 RESID 52 (G): N 107.530 107.530 107.436 0.094 RESID 52 (G): CA 46.130 46.130 46.370 -0.240 RESID 52 (G): H 7.720 7.720 7.745 -0.025 RESID 53 (F): N 123.430 123.430 118.533 4.897 RESID 53 (F): HA 4.800 4.800 4.509 0.291 RESID 53 (F): CA 56.650 56.650 57.073 -0.423 RESID 53 (F): CB 38.100 38.100 39.477 -1.377 RESID 53 (F): H 8.210 8.210 7.495 0.715 RESID 54 (D): N 117.170 117.170 118.915 -1.745 RESID 54 (D): HA 4.570 4.570 4.476 0.094 RESID 54 (D): CA 53.990 53.990 55.734 -1.744 RESID 54 (D): CB 41.800 41.800 40.830 0.970 RESID 54 (D): H 7.720 7.720 8.290 -0.570 RESID 55 (D): N 121.390 121.390 121.340 0.050 RESID 55 (D): HA 4.660 4.660 4.704 -0.044 RESID 55 (D): CB 39.270 39.270 39.717 -0.447 RESID 55 (D): H 7.830 7.830 7.888 -0.058 RESID 56 (V): HA 3.410 3.410 3.701 -0.291 RESID 56 (V): CA 66.060 66.060 65.126 0.934 RESID 56 (V): CB 31.780 31.780 31.832 -0.052 RESID 56 (V): H 8.800 8.800 8.124 0.676 RESID 57 (H): N 121.390 121.390 113.372 8.018 RESID 57 (H): HA 4.200 4.200 4.597 -0.397 RESID 57 (H): CB 29.130 29.130 28.862 0.268 RESID 57 (H): H 8.390 8.390 8.433 -0.043 RESID 58 (F): N 121.980 121.980 118.452 3.528 RESID 58 (F): HA 4.360 4.360 4.290 0.070 RESID 58 (F): CA 60.150 60.150 58.690 1.460 RESID 58 (F): CB 39.870 39.870 40.156 -0.286 RESID 58 (F): H 7.930 7.930 7.940 -0.010 RESID 59 (L): N 121.800 121.800 120.318 1.482 RESID 59 (L): HA 4.040 4.040 4.362 -0.322 RESID 59 (L): CA 57.730 57.730 57.952 -0.222 RESID 59 (L): CB 41.920 41.920 41.868 0.052 RESID 59 (L): H 7.730 7.730 7.824 -0.094 RESID 60 (G): N 106.180 106.180 103.219 2.961 RESID 60 (G): CA 46.100 46.100 45.238 0.862 RESID 60 (G): H 7.800 7.800 8.551 -0.751 RESID 61 (S): N 116.150 116.150 117.285 -1.135 RESID 61 (S): HA 4.770 4.770 4.432 0.338 RESID 61 (S): CA 59.370 59.370 58.856 0.513 RESID 61 (S): CB 64.450 64.450 64.436 0.014 RESID 61 (S): H 7.610 7.610 7.936 -0.326 RESID 62 (N): HA 4.670 4.670 4.630 0.040 RESID 62 (N): CA 53.870 53.870 53.232 0.638 RESID 62 (N): CB 39.150 39.150 38.897 0.253 RESID 63 (V): N 120.030 120.030 117.750 2.280 RESID 63 (V): HA 4.090 4.090 3.850 0.240 RESID 63 (V): CA 62.680 62.680 64.098 -1.418 RESID 63 (V): CB 32.870 32.870 31.922 0.948 RESID 63 (V): H 7.770 7.770 8.369 -0.599 RESID 64 (M): N 125.400 125.400 115.867 9.533 RESID 64 (M): HA 4.460 4.460 4.374 0.086 RESID 64 (M): CA 55.610 55.610 55.975 -0.365 RESID 64 (M): CB 34.400 34.400 30.285 4.114 RESID 64 (M): H 7.900 7.900 8.081 -0.181 RESID 65 (E): N 124.210 124.210 118.446 5.764 RESID 65 (E): HA 4.680 4.680 4.434 0.246 RESID 65 (E): CA 54.720 54.720 55.136 -0.416 RESID 65 (E): CB 33.000 33.000 32.189 0.811 RESID 65 (E): H 8.810 8.810 7.971 0.839 RESID 66 (E): N 125.500 125.500 121.933 3.567 RESID 66 (E): HA 3.660 3.660 3.792 -0.132 RESID 66 (E): CA 61.620 61.620 61.108 0.512 RESID 66 (E): CB 29.250 29.250 29.768 -0.518 RESID 66 (E): H 9.290 9.290 8.830 0.460 RESID 67 (Q): N 119.780 119.780 117.289 2.491 RESID 67 (Q): HA 3.740 3.740 4.011 -0.271 RESID 67 (Q): CA 59.060 59.060 59.120 -0.060 RESID 67 (Q): CB 29.080 29.080 28.109 0.971 RESID 67 (Q): H 9.090 9.090 8.583 0.507 RESID 68 (D): N 119.450 119.450 120.291 -0.841 RESID 68 (D): HA 4.460 4.460 4.466 -0.006 RESID 68 (D): CA 57.800 57.800 56.995 0.805 RESID 68 (D): CB 41.390 41.390 40.810 0.580 RESID 68 (D): H 7.400 7.400 7.509 -0.109 RESID 69 (L): N 116.950 116.950 119.537 -2.587 RESID 69 (L): HA 4.140 4.140 3.877 0.263 RESID 69 (L): CA 56.530 56.530 56.992 -0.462 RESID 69 (L): CB 41.560 41.560 41.604 -0.044 RESID 69 (L): H 7.180 7.180 7.910 -0.730 RESID 70 (R): N 123.140 123.140 119.125 4.015 RESID 70 (R): HA 3.920 3.920 4.027 -0.107 RESID 70 (R): CA 59.780 59.780 58.941 0.838 RESID 70 (R): CB 30.220 30.220 30.182 0.038 RESID 70 (R): H 7.990 7.990 8.248 -0.258 RESID 71 (D): N 121.960 121.960 118.563 3.397 RESID 71 (D): HA 4.450 4.450 4.436 0.014 RESID 71 (D): CA 57.360 57.360 56.757 0.603 RESID 71 (D): CB 40.550 40.550 41.206 -0.656 RESID 71 (D): H 8.460 8.460 7.944 0.516 RESID 72 (I): N 112.900 112.900 111.452 1.448 RESID 72 (I): HA 4.490 4.490 4.265 0.225 RESID 72 (I): CA 61.960 61.960 62.278 -0.318 RESID 72 (I): CB 38.300 38.300 38.541 -0.241 RESID 72 (I): H 7.180 7.180 7.440 -0.260 RESID 73 (G): N 108.400 108.400 107.146 1.254 RESID 73 (G): CA 46.150 46.150 44.754 1.396 RESID 73 (G): H 7.650 7.650 7.336 0.314 RESID 74 (I): N 123.110 123.110 125.067 -1.957 RESID 74 (I): HA 4.130 4.130 3.252 0.878 RESID 74 (I): CA 61.230 61.230 62.127 -0.897 RESID 74 (I): CB 34.440 34.440 36.586 -2.146 RESID 74 (I): H 7.860 7.860 7.638 0.222 RESID 75 (S): HA 3.820 3.820 4.571 -0.751 RESID 75 (S): CA 59.540 59.540 57.435 2.105 RESID 75 (S): CB 63.630 63.630 64.425 -0.795 RESID 76 (D): N 127.640 127.640 123.057 4.583 RESID 76 (D): HA 4.800 4.800 4.904 -0.104 RESID 76 (D): CA 52.300 52.300 51.534 0.766 RESID 76 (D): CB 42.040 42.040 42.467 -0.427 RESID 76 (D): H 8.000 8.000 7.682 0.318 RESID 77 (P): HA 3.990 3.990 4.267 -0.277 RESID 77 (P): CA 65.580 65.580 65.581 -0.000 RESID 77 (P): CB 34.440 34.440 32.173 2.267 RESID 78 (Q): N 120.390 120.390 115.452 4.938 RESID 78 (Q): HA 4.150 4.150 4.187 -0.037 RESID 78 (Q): CA 59.180 59.180 58.090 1.090 RESID 78 (Q): CB 27.800 27.800 28.001 -0.201 RESID 78 (Q): H 8.200 8.200 8.843 -0.643 RESID 79 (H): N 123.160 123.160 116.380 6.780 RESID 79 (H): HA 4.400 4.400 4.643 -0.243 RESID 79 (H): CA 57.490 57.490 56.859 0.631 RESID 79 (H): CB 31.180 31.180 30.282 0.898 RESID 79 (H): H 8.060 8.060 7.885 0.175 RESID 80 (R): N 118.250 118.250 120.569 -2.319 RESID 80 (R): HA 3.760 3.760 4.120 -0.360 RESID 80 (R): CA 61.840 61.840 59.651 2.189 RESID 80 (R): CB 31.780 31.780 30.399 1.381 RESID 80 (R): H 8.060 8.060 8.335 -0.275 RESID 81 (R): N 118.850 118.850 119.082 -0.232 RESID 81 (R): HA 3.930 3.930 4.205 -0.275 RESID 81 (R): CA 60.270 60.270 58.485 1.785 RESID 81 (R): CB 30.220 30.220 29.877 0.343 RESID 81 (R): H 7.700 7.700 8.094 -0.394 RESID 82 (K): N 121.700 121.700 120.458 1.242 RESID 82 (K): HA 4.050 4.050 4.077 -0.027 RESID 82 (K): CA 59.660 59.660 59.911 -0.251 RESID 82 (K): CB 33.110 33.110 32.024 1.086 RESID 82 (K): H 8.030 8.030 7.883 0.147 RESID 83 (L): N 122.310 122.310 119.726 2.584 RESID 83 (L): HA 3.810 3.810 4.013 -0.203 RESID 83 (L): CA 58.460 58.460 57.536 0.924 RESID 83 (L): CB 42.650 42.650 42.039 0.611 RESID 83 (L): H 8.130 8.130 7.622 0.508 RESID 84 (L): N 119.760 119.760 118.673 1.087 RESID 84 (L): HA 3.970 3.970 4.209 -0.239 RESID 84 (L): CA 58.340 58.340 56.958 1.382 RESID 84 (L): CB 42.040 42.040 41.622 0.418 RESID 84 (L): H 8.030 8.030 7.451 0.579 RESID 85 (Q): N 119.520 119.520 120.047 -0.527 RESID 85 (Q): HA 4.000 4.000 4.144 -0.144 RESID 85 (Q): CA 59.000 59.000 59.065 -0.065 RESID 85 (Q): CB 28.890 28.890 28.978 -0.088 RESID 85 (Q): H 8.340 8.340 7.751 0.589 RESID 86 (A): N 124.280 124.280 120.319 3.961 RESID 86 (A): HA 4.290 4.290 4.401 -0.111 RESID 86 (A): CA 55.200 55.200 54.045 1.155 RESID 86 (A): CB 19.350 19.350 18.783 0.567 RESID 86 (A): H 8.320 8.320 8.095 0.225 RESID 87 (A): N 124.840 124.840 121.294 3.546 RESID 87 (A): HA 4.050 4.050 4.281 -0.231 RESID 87 (A): CA 55.320 55.320 53.732 1.588 RESID 87 (A): CB 18.150 18.150 19.622 -1.472 RESID 87 (A): H 8.770 8.770 7.644 1.126 RESID 88 (R): N 118.020 118.020 117.558 0.462 RESID 88 (R): HA 4.240 4.240 4.149 0.091 RESID 88 (R): CA 58.090 58.090 58.345 -0.255 RESID 88 (R): CB 30.440 30.440 29.677 0.763 RESID 88 (R): H 8.010 8.010 7.927 0.083 RESID 89 (S): N 115.060 115.060 114.858 0.202 RESID 89 (S): HA 4.530 4.530 4.334 0.196 RESID 89 (S): CA 58.630 58.630 59.596 -0.966 RESID 89 (S): CB 64.370 64.370 63.679 0.691 RESID 89 (S): H 7.620 7.620 7.721 -0.101 RESID 90 (L): N 126.540 126.540 123.287 3.253 RESID 90 (L): HA 4.410 4.410 4.417 -0.007 RESID 90 (L): CA 54.470 54.470 53.632 0.838 RESID 90 (L): CB 41.440 41.440 41.761 -0.321 RESID 90 (L): H 7.350 7.350 7.152 0.198 RESID 91 (P): HA 4.390 4.390 4.566 -0.176 RESID 91 (P): CA 63.280 63.280 62.368 0.912 RESID 91 (P): CB 32.510 32.510 32.234 0.276 RESID 92 (K): N 122.480 122.480 117.824 4.656 RESID 92 (K): HA 4.320 4.320 4.480 -0.160 RESID 92 (K): CA 56.280 56.280 54.667 1.613 RESID 92 (K): CB 33.350 33.350 33.693 -0.343 RESID 92 (K): H 8.330 8.330 8.030 0.300 RESID 93 (V): N 122.310 122.310 123.195 -0.885 RESID 93 (V): HA 4.070 4.070 3.828 0.242 RESID 93 (V): CA 63.130 63.130 63.001 0.129 RESID 93 (V): CB 33.230 33.230 32.875 0.355 RESID 93 (V): H 8.060 8.060 8.255 -0.195 RESID 94 (K): N 127.330 127.330 127.597 -0.267 RESID 94 (K): HA 4.290 4.290 4.188 0.102 RESID 94 (K): CA 56.530 56.530 56.402 0.128 RESID 94 (K): CB 33.470 33.470 31.831 1.639 RESID 94 (K): H 8.340 8.340 8.409 -0.069 RESID 95 (A): N 127.620 127.620 126.480 1.140 RESID 95 (A): HA 4.270 4.270 4.118 0.152 RESID 95 (A): CA 52.980 52.980 52.323 0.657 RESID 95 (A): CB 19.350 19.350 19.608 -0.258 RESID 95 (A): H 8.290 8.290 8.168 0.122 RESID 96 (L): N 123.670 123.670 121.369 2.301 RESID 96 (L): HA 4.300 4.300 3.834 0.466 RESID 96 (L): CA 56.530 56.530 55.531 0.999 RESID 96 (L): CB 42.650 42.650 42.120 0.530 RESID 96 (L): H 8.240 8.240 8.493 -0.253 RESID 97 (G): N 111.540 111.540 107.276 4.264 RESID 97 (G): CA 45.780 45.780 45.789 -0.009 RESID 97 (G): H 8.400 8.400 8.774 -0.374 RESID 98 (Y): N 122.570 122.570 123.399 -0.829 RESID 98 (Y): HA 4.590 4.590 4.726 -0.136 RESID 98 (Y): CA 58.340 58.340 58.941 -0.601 RESID 98 (Y): CB 39.150 39.150 40.001 -0.851 RESID 98 (Y): H 8.060 8.060 8.487 -0.427 RESID 99 (D): N 124.880 124.880 117.432 7.448 RESID 99 (D): HA 4.560 4.560 4.774 -0.214 RESID 99 (D): CA 55.400 55.400 52.638 2.762 RESID 99 (D): CB 41.650 41.650 43.163 -1.513 RESID 99 (D): H 8.350 8.350 8.045 0.305 RESID 100 (G): N 110.340 110.340 106.042 4.298 RESID 100 (G): CA 45.610 45.610 44.175 1.435 RESID 100 (G): H 7.540 7.540 8.365 -0.825 N HA C CA CB H RESID 23 (S): 5.037 -0.429 ----- ----- ----- -0.332 RESID 26 (R): 4.251 -0.212 ----- 1.434 -1.214 -0.226 RESID 27 (T): 6.218 -0.556 ----- 0.849 -0.826 0.029 RESID 28 (L): 9.071 -0.281 ----- 0.964 -0.208 0.030 RESID 29 (E): 4.156 0.202 ----- 0.325 1.181 -0.104 RESID 30 (Q): 5.436 0.187 ----- -0.573 1.830 0.127 RESID 31 (S): 3.934 0.061 ----- 1.328 0.894 0.500 RESID 32 (V): 2.093 -0.308 ----- 0.333 0.447 0.024 RESID 33 (G): 3.038 ----- ----- 0.339 ----- 0.713 RESID 34 (E): 1.392 0.027 ----- 0.670 1.451 -0.330 RESID 35 (W): 4.259 -0.261 ----- 1.607 -0.726 0.253 RESID 36 (L): 4.083 -0.056 ----- -0.341 0.630 0.786 RESID 37 (E): 2.634 -0.010 ----- -0.254 -0.218 -0.140 RESID 38 (S): 5.677 -0.052 ----- 1.319 0.317 -0.060 RESID 39 (I): 2.933 0.109 ----- -0.059 -0.649 -0.251 RESID 40 (G): 3.660 ----- ----- 1.849 ----- -0.377 RESID 41 (L): 1.309 0.256 ----- 0.300 0.697 -0.469 RESID 42 (Q): 2.332 0.033 ----- -0.082 -0.718 1.175 RESID 43 (Q): ----- 0.226 ----- -0.293 -0.488 ----- RESID 44 (Y): 1.707 0.272 ----- 0.817 0.384 -0.327 RESID 45 (E): 4.011 -0.248 ----- 1.701 0.674 0.174 RESID 46 (S): 0.318 -0.168 ----- 1.703 ----- 0.619 RESID 47 (K): 0.949 -0.080 ----- 0.891 0.719 0.020 RESID 48 (L): 2.405 -0.057 ----- 2.707 -1.516 0.571 RESID 49 (L): 0.589 -0.505 ----- 1.575 -0.549 0.945 RESID 50 (L): 0.631 0.136 ----- -0.286 0.129 -0.027 RESID 51 (N): 0.930 0.021 ----- 0.893 2.145 -0.377 RESID 52 (G): 0.094 ----- ----- -0.240 ----- -0.025 RESID 53 (F): 4.897 0.291 ----- -0.423 -1.377 0.715 RESID 54 (D): -1.745 0.094 ----- -1.744 0.970 -0.570 RESID 55 (D): 0.050 -0.044 ----- ----- -0.447 -0.058 RESID 56 (V): ----- -0.291 ----- 0.934 -0.052 0.676 RESID 57 (H): 8.018 -0.397 ----- ----- 0.268 -0.043 RESID 58 (F): 3.528 0.070 ----- 1.460 -0.286 -0.010 RESID 59 (L): 1.482 -0.322 ----- -0.222 0.052 -0.094 RESID 60 (G): 2.961 ----- ----- 0.862 ----- -0.751 RESID 61 (S): -1.135 0.338 ----- 0.513 0.014 -0.326 RESID 62 (N): ----- 0.040 ----- 0.638 0.253 ----- RESID 63 (V): 2.280 0.240 ----- -1.418 0.948 -0.599 RESID 64 (M): 9.533 0.086 ----- -0.365 4.114 -0.181 RESID 65 (E): 5.764 0.246 ----- -0.416 0.811 0.839 RESID 66 (E): 3.567 -0.132 ----- 0.512 -0.518 0.460 RESID 67 (Q): 2.491 -0.271 ----- -0.060 0.971 0.507 RESID 68 (D): -0.841 -0.006 ----- 0.805 0.580 -0.109 RESID 69 (L): -2.587 0.263 ----- -0.462 -0.044 -0.730 RESID 70 (R): 4.015 -0.107 ----- 0.838 0.038 -0.258 RESID 71 (D): 3.397 0.014 ----- 0.603 -0.656 0.516 RESID 72 (I): 1.448 0.225 ----- -0.318 -0.241 -0.260 RESID 73 (G): 1.254 ----- ----- 1.396 ----- 0.314 RESID 74 (I): -1.957 0.878 ----- -0.897 -2.146 0.222 RESID 75 (S): ----- -0.751 ----- 2.105 -0.795 ----- RESID 76 (D): 4.583 -0.104 ----- 0.766 -0.427 0.318 RESID 77 (P): ----- -0.277 ----- -0.000 2.267 ----- RESID 78 (Q): 4.938 -0.037 ----- 1.090 -0.201 -0.643 RESID 79 (H): 6.780 -0.243 ----- 0.631 0.898 0.175 RESID 80 (R): -2.319 -0.360 ----- 2.189 1.381 -0.275 RESID 81 (R): -0.232 -0.275 ----- 1.785 0.343 -0.394 RESID 82 (K): 1.242 -0.027 ----- -0.251 1.086 0.147 RESID 83 (L): 2.584 -0.203 ----- 0.924 0.611 0.508 RESID 84 (L): 1.087 -0.239 ----- 1.382 0.418 0.579 RESID 85 (Q): -0.527 -0.144 ----- -0.065 -0.088 0.589 RESID 86 (A): 3.961 -0.111 ----- 1.155 0.567 0.225 RESID 87 (A): 3.546 -0.231 ----- 1.588 -1.472 1.126 RESID 88 (R): 0.462 0.091 ----- -0.255 0.763 0.083 RESID 89 (S): 0.202 0.196 ----- -0.966 0.691 -0.101 RESID 90 (L): 3.253 -0.007 ----- 0.838 -0.321 0.198 RESID 91 (P): ----- -0.176 ----- 0.912 0.276 ----- RESID 92 (K): 4.656 -0.160 ----- 1.613 -0.343 0.300 RESID 93 (V): -0.885 0.242 ----- 0.129 0.355 -0.195 RESID 94 (K): -0.267 0.102 ----- 0.128 1.639 -0.069 RESID 95 (A): 1.140 0.152 ----- 0.657 -0.258 0.122 RESID 96 (L): 2.301 0.466 ----- 0.999 0.530 -0.253 RESID 97 (G): 4.264 ----- ----- -0.009 ----- -0.374 RESID 98 (Y): -0.829 -0.136 ----- -0.601 -0.851 -0.427 RESID 99 (D): 7.448 -0.214 ----- 2.762 -1.513 0.305 RESID 100 (G): 4.298 ----- ----- 1.435 ----- -0.825 DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 70 Average Difference: -2.589 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 84 Average Difference: 0.016 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 74 Average Difference: -0.613 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 68 Average Difference: -0.173 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 71 Average Difference: -0.061 +/- 0.451 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.399 0.111 RESID 22 (I): CA 63.400 63.400 60.931 2.469 RESID 22 (I): CB 39.150 39.150 38.964 0.186 RESID 23 (S): N 120.770 120.770 115.747 5.023 RESID 23 (S): HA 4.170 4.170 4.468 -0.298 RESID 23 (S): H 8.370 8.370 7.915 0.455 RESID 26 (R): N 123.960 123.960 120.007 3.953 RESID 26 (R): HA 4.420 4.420 4.134 0.286 RESID 26 (R): CA 56.400 56.400 57.985 -1.585 RESID 26 (R): CB 30.220 30.220 29.861 0.359 RESID 26 (R): H 8.160 8.160 8.605 -0.445 RESID 27 (T): N 117.400 117.400 112.638 4.762 RESID 27 (T): HA 4.240 4.240 4.944 -0.704 RESID 27 (T): CA 61.710 61.710 61.189 0.521 RESID 27 (T): CB 70.280 70.280 70.566 -0.286 RESID 27 (T): H 8.150 8.150 8.341 -0.191 RESID 28 (L): N 125.240 125.240 119.111 6.129 RESID 28 (L): HA 4.300 4.300 4.387 -0.087 RESID 28 (L): CA 55.800 55.800 54.795 1.005 RESID 28 (L): CB 42.650 42.650 44.252 -1.603 RESID 28 (L): H 8.230 8.230 7.798 0.432 RESID 29 (E): N 123.420 123.420 120.461 2.959 RESID 29 (E): HA 4.300 4.300 4.475 -0.175 RESID 29 (E): CA 57.130 57.130 55.566 1.564 RESID 29 (E): CB 30.340 30.340 29.741 0.599 RESID 29 (E): H 8.360 8.360 8.524 -0.164 RESID 30 (Q): N 122.830 122.830 120.361 2.469 RESID 30 (Q): HA 4.540 4.540 4.199 0.341 RESID 30 (Q): CA 55.920 55.920 56.309 -0.389 RESID 30 (Q): CB 31.300 31.300 29.065 2.235 RESID 30 (Q): H 8.090 8.090 7.941 0.149 RESID 31 (S): N 120.590 120.590 118.485 2.105 RESID 31 (S): HA 4.700 4.700 4.331 0.369 RESID 31 (S): CA 57.610 57.610 58.596 -0.986 RESID 31 (S): CB 65.900 65.900 63.870 2.030 RESID 31 (S): H 8.760 8.760 8.269 0.491 RESID 32 (V): N 124.160 124.160 122.438 1.722 RESID 32 (V): HA 3.770 3.770 4.112 -0.342 RESID 32 (V): CA 67.630 67.630 67.292 0.338 RESID 32 (V): CB 32.270 32.270 31.276 0.994 RESID 32 (V): H 9.030 9.030 9.026 0.004 RESID 33 (G): N 110.070 110.070 107.057 3.013 RESID 33 (G): CA 48.200 48.200 47.790 0.410 RESID 33 (G): H 9.020 9.020 8.752 0.268 RESID 34 (E): N 124.850 124.850 123.427 1.423 RESID 34 (E): HA 4.080 4.080 4.079 0.001 RESID 34 (E): CA 59.420 59.420 58.641 0.779 RESID 34 (E): CB 30.340 30.340 28.881 1.460 RESID 34 (E): H 7.960 7.960 8.208 -0.248 RESID 35 (W): N 125.670 125.670 121.017 4.653 RESID 35 (W): HA 4.240 4.240 4.311 -0.071 RESID 35 (W): CA 61.710 61.710 60.446 1.264 RESID 35 (W): CB 28.280 28.280 29.197 -0.917 RESID 35 (W): H 8.580 8.580 8.324 0.256 RESID 36 (L): N 121.440 121.440 117.466 3.974 RESID 36 (L): HA 3.350 3.350 3.398 -0.048 RESID 36 (L): CA 57.370 57.370 57.723 -0.353 RESID 36 (L): CB 41.920 41.920 41.303 0.617 RESID 36 (L): H 9.130 9.130 8.357 0.773 RESID 37 (E): N 122.290 122.290 119.923 2.367 RESID 37 (E): HA 4.010 4.010 4.001 0.009 RESID 37 (E): CA 59.060 59.060 59.388 -0.327 RESID 37 (E): CB 29.060 29.060 29.229 -0.169 RESID 37 (E): H 8.250 8.250 8.466 -0.216 RESID 38 (S): N 118.850 118.850 112.632 6.218 RESID 38 (S): HA 4.280 4.280 4.282 -0.002 RESID 38 (S): CA 61.820 61.820 60.657 1.163 RESID 38 (S): CB 63.650 63.650 63.585 0.065 RESID 38 (S): H 7.850 7.850 7.811 0.039 RESID 39 (I): N 115.190 115.190 112.168 3.022 RESID 39 (I): HA 4.510 4.510 4.379 0.131 RESID 39 (I): CA 60.990 60.990 60.812 0.178 RESID 39 (I): CB 38.660 38.660 39.114 -0.454 RESID 39 (I): H 6.940 6.940 7.159 -0.219 RESID 40 (G): N 112.250 112.250 108.339 3.911 RESID 40 (G): CA 47.180 47.180 45.533 1.647 RESID 40 (G): H 7.630 7.630 7.972 -0.342 RESID 41 (L): N 121.470 121.470 120.283 1.187 RESID 41 (L): HA 4.770 4.770 4.524 0.246 RESID 41 (L): CA 53.630 53.630 53.250 0.380 RESID 41 (L): CB 43.130 43.130 42.353 0.777 RESID 41 (L): H 7.810 7.810 8.290 -0.480 RESID 42 (Q): N 122.310 122.310 119.963 2.347 RESID 42 (Q): HA 3.890 3.890 3.864 0.026 RESID 42 (Q): CA 59.410 59.410 59.529 -0.118 RESID 42 (Q): CB 27.560 27.560 28.276 -0.716 RESID 42 (Q): H 9.070 9.070 7.951 1.119 RESID 43 (Q): HA 4.240 4.240 4.059 0.181 RESID 43 (Q): CA 58.000 58.000 58.278 -0.278 RESID 43 (Q): CB 27.320 27.320 27.831 -0.511 RESID 44 (Y): N 121.180 121.180 120.592 0.588 RESID 44 (Y): HA 4.790 4.790 4.423 0.367 RESID 44 (Y): CA 58.580 58.580 58.644 -0.064 RESID 44 (Y): CB 38.300 38.300 38.262 0.038 RESID 44 (Y): H 7.640 7.640 8.148 -0.508 RESID 45 (E): N 124.810 124.810 121.083 3.727 RESID 45 (E): HA 3.610 3.610 3.838 -0.228 RESID 45 (E): CA 61.590 61.590 60.042 1.548 RESID 45 (E): CB 30.090 30.090 29.221 0.869 RESID 45 (E): H 7.850 7.850 7.735 0.115 RESID 46 (S): N 114.660 114.660 114.849 -0.189 RESID 46 (S): HA 4.000 4.000 4.163 -0.163 RESID 46 (S): CA 62.920 62.920 61.944 0.976 RESID 46 (S): H 8.790 8.790 8.287 0.503 RESID 47 (K): N 122.810 122.810 122.068 0.742 RESID 47 (K): HA 4.120 4.120 4.145 -0.025 RESID 47 (K): CA 59.560 59.560 58.891 0.669 RESID 47 (K): CB 32.950 32.950 32.352 0.598 RESID 47 (K): H 7.810 7.810 7.414 0.396 RESID 48 (L): N 121.420 121.420 119.761 1.659 RESID 48 (L): HA 4.210 4.210 4.327 -0.117 RESID 48 (L): CA 59.420 59.420 56.682 2.738 RESID 48 (L): CB 40.350 40.350 42.006 -1.656 RESID 48 (L): H 8.010 8.010 8.162 -0.152 RESID 49 (L): N 121.260 121.260 120.644 0.616 RESID 49 (L): HA 3.890 3.890 4.463 -0.573 RESID 49 (L): CA 59.060 59.060 57.643 1.417 RESID 49 (L): CB 41.920 41.920 42.767 -0.847 RESID 49 (L): H 8.520 8.520 7.656 0.864 RESID 50 (L): N 121.260 121.260 120.563 0.697 RESID 50 (L): HA 4.220 4.220 4.184 0.036 RESID 50 (L): CA 57.010 57.010 56.902 0.108 RESID 50 (L): CB 42.160 42.160 41.308 0.852 RESID 50 (L): H 8.530 8.530 8.650 -0.120 RESID 51 (N): N 116.660 116.660 116.101 0.559 RESID 51 (N): HA 4.840 4.840 4.855 -0.015 RESID 51 (N): CA 54.110 54.110 53.162 0.948 RESID 51 (N): CB 40.960 40.960 38.991 1.969 RESID 51 (N): H 7.280 7.280 7.602 -0.322 RESID 52 (G): N 107.530 107.530 107.174 0.356 RESID 52 (G): CA 46.130 46.130 46.295 -0.165 RESID 52 (G): H 7.720 7.720 7.761 -0.041 RESID 53 (F): N 123.430 123.430 118.624 4.806 RESID 53 (F): HA 4.800 4.800 4.684 0.116 RESID 53 (F): CA 56.650 56.650 56.851 -0.201 RESID 53 (F): CB 38.100 38.100 40.273 -2.172 RESID 53 (F): H 8.210 8.210 7.538 0.672 RESID 54 (D): N 117.170 117.170 120.491 -3.321 RESID 54 (D): HA 4.570 4.570 4.546 0.024 RESID 54 (D): CA 53.990 53.990 55.691 -1.701 RESID 54 (D): CB 41.800 41.800 40.751 1.049 RESID 54 (D): H 7.720 7.720 8.372 -0.652 RESID 55 (D): N 121.390 121.390 120.946 0.444 RESID 55 (D): HA 4.660 4.660 4.648 0.012 RESID 55 (D): CB 39.270 39.270 40.474 -1.204 RESID 55 (D): H 7.830 7.830 8.058 -0.228 RESID 56 (V): HA 3.410 3.410 3.791 -0.381 RESID 56 (V): CA 66.060 66.060 64.815 1.245 RESID 56 (V): CB 31.780 31.780 31.683 0.097 RESID 56 (V): H 8.800 8.800 8.200 0.600 RESID 57 (H): N 121.390 121.390 116.416 4.974 RESID 57 (H): HA 4.200 4.200 4.488 -0.288 RESID 57 (H): CB 29.130 29.130 28.811 0.319 RESID 57 (H): H 8.390 8.390 8.251 0.140 RESID 58 (F): N 121.980 121.980 117.319 4.661 RESID 58 (F): HA 4.360 4.360 4.618 -0.258 RESID 58 (F): CA 60.150 60.150 59.171 0.979 RESID 58 (F): CB 39.870 39.870 41.117 -1.247 RESID 58 (F): H 7.930 7.930 7.874 0.056 RESID 59 (L): N 121.800 121.800 119.575 2.225 RESID 59 (L): HA 4.040 4.040 4.309 -0.269 RESID 59 (L): CA 57.730 57.730 57.706 0.024 RESID 59 (L): CB 41.920 41.920 41.342 0.578 RESID 59 (L): H 7.730 7.730 7.849 -0.119 RESID 60 (G): N 106.180 106.180 102.385 3.795 RESID 60 (G): CA 46.100 46.100 44.855 1.245 RESID 60 (G): H 7.800 7.800 8.337 -0.537 RESID 61 (S): N 116.150 116.150 115.794 0.356 RESID 61 (S): HA 4.770 4.770 4.502 0.268 RESID 61 (S): CA 59.370 59.370 58.995 0.375 RESID 61 (S): CB 64.450 64.450 64.174 0.276 RESID 61 (S): H 7.610 7.610 8.030 -0.420 RESID 62 (N): HA 4.670 4.670 4.790 -0.120 RESID 62 (N): CA 53.870 53.870 54.784 -0.914 RESID 62 (N): CB 39.150 39.150 39.483 -0.334 RESID 63 (V): N 120.030 120.030 121.543 -1.513 RESID 63 (V): HA 4.090 4.090 3.912 0.178 RESID 63 (V): CA 62.680 62.680 64.287 -1.607 RESID 63 (V): CB 32.870 32.870 32.208 0.662 RESID 63 (V): H 7.770 7.770 8.541 -0.771 RESID 64 (M): N 125.400 125.400 116.674 8.726 RESID 64 (M): HA 4.460 4.460 4.070 0.390 RESID 64 (M): CA 55.610 55.610 56.092 -0.482 RESID 64 (M): CB 34.400 34.400 30.449 3.951 RESID 64 (M): H 7.900 7.900 7.942 -0.042 RESID 65 (E): N 124.210 124.210 119.049 5.161 RESID 65 (E): HA 4.680 4.680 4.578 0.102 RESID 65 (E): CA 54.720 54.720 54.739 -0.019 RESID 65 (E): CB 33.000 33.000 32.761 0.239 RESID 65 (E): H 8.810 8.810 7.888 0.922 RESID 66 (E): N 125.500 125.500 121.162 4.338 RESID 66 (E): HA 3.660 3.660 3.814 -0.154 RESID 66 (E): CA 61.620 61.620 59.762 1.858 RESID 66 (E): CB 29.250 29.250 29.400 -0.150 RESID 66 (E): H 9.290 9.290 8.887 0.403 RESID 67 (Q): N 119.780 119.780 119.270 0.510 RESID 67 (Q): HA 3.740 3.740 4.152 -0.412 RESID 67 (Q): CA 59.060 59.060 59.078 -0.018 RESID 67 (Q): CB 29.080 29.080 28.257 0.823 RESID 67 (Q): H 9.090 9.090 8.390 0.700 RESID 68 (D): N 119.450 119.450 119.708 -0.258 RESID 68 (D): HA 4.460 4.460 4.426 0.034 RESID 68 (D): CA 57.800 57.800 57.109 0.691 RESID 68 (D): CB 41.390 41.390 40.404 0.986 RESID 68 (D): H 7.400 7.400 8.337 -0.937 RESID 69 (L): N 116.950 116.950 118.776 -1.826 RESID 69 (L): HA 4.140 4.140 3.929 0.211 RESID 69 (L): CA 56.530 56.530 57.366 -0.836 RESID 69 (L): CB 41.560 41.560 41.757 -0.197 RESID 69 (L): H 7.180 7.180 7.840 -0.660 RESID 70 (R): N 123.140 123.140 119.429 3.711 RESID 70 (R): HA 3.920 3.920 4.025 -0.105 RESID 70 (R): CA 59.780 59.780 58.962 0.818 RESID 70 (R): CB 30.220 30.220 30.058 0.162 RESID 70 (R): H 7.990 7.990 7.483 0.507 RESID 71 (D): N 121.960 121.960 118.427 3.533 RESID 71 (D): HA 4.450 4.450 4.433 0.017 RESID 71 (D): CA 57.360 57.360 57.201 0.159 RESID 71 (D): CB 40.550 40.550 41.014 -0.464 RESID 71 (D): H 8.460 8.460 8.348 0.112 RESID 72 (I): N 112.900 112.900 111.113 1.787 RESID 72 (I): HA 4.490 4.490 4.342 0.148 RESID 72 (I): CA 61.960 61.960 61.578 0.382 RESID 72 (I): CB 38.300 38.300 38.296 0.004 RESID 72 (I): H 7.180 7.180 7.486 -0.306 RESID 73 (G): N 108.400 108.400 107.968 0.432 RESID 73 (G): CA 46.150 46.150 44.819 1.331 RESID 73 (G): H 7.650 7.650 7.565 0.085 RESID 74 (I): N 123.110 123.110 124.765 -1.655 RESID 74 (I): HA 4.130 4.130 3.297 0.833 RESID 74 (I): CA 61.230 61.230 62.385 -1.155 RESID 74 (I): CB 34.440 34.440 36.317 -1.877 RESID 74 (I): H 7.860 7.860 7.822 0.038 RESID 75 (S): HA 3.820 3.820 4.583 -0.763 RESID 75 (S): CA 59.540 59.540 58.142 1.398 RESID 75 (S): CB 63.630 63.630 64.718 -1.088 RESID 76 (D): N 127.640 127.640 123.007 4.633 RESID 76 (D): HA 4.800 4.800 4.789 0.011 RESID 76 (D): CA 52.300 52.300 51.849 0.451 RESID 76 (D): CB 42.040 42.040 42.105 -0.065 RESID 76 (D): H 8.000 8.000 7.760 0.240 RESID 77 (P): HA 3.990 3.990 4.282 -0.292 RESID 77 (P): CA 65.580 65.580 65.264 0.316 RESID 77 (P): CB 34.440 34.440 32.136 2.304 RESID 78 (Q): N 120.390 120.390 116.046 4.344 RESID 78 (Q): HA 4.150 4.150 4.156 -0.006 RESID 78 (Q): CA 59.180 59.180 58.038 1.142 RESID 78 (Q): CB 27.800 27.800 28.281 -0.481 RESID 78 (Q): H 8.200 8.200 8.830 -0.630 RESID 79 (H): N 123.160 123.160 114.940 8.220 RESID 79 (H): HA 4.400 4.400 4.613 -0.213 RESID 79 (H): CA 57.490 57.490 56.336 1.154 RESID 79 (H): CB 31.180 31.180 30.237 0.943 RESID 79 (H): H 8.060 8.060 7.884 0.176 RESID 80 (R): N 118.250 118.250 120.670 -2.420 RESID 80 (R): HA 3.760 3.760 4.162 -0.402 RESID 80 (R): CA 61.840 61.840 59.241 2.599 RESID 80 (R): CB 31.780 31.780 30.605 1.175 RESID 80 (R): H 8.060 8.060 7.949 0.111 RESID 81 (R): N 118.850 118.850 119.272 -0.422 RESID 81 (R): HA 3.930 3.930 4.148 -0.218 RESID 81 (R): CA 60.270 60.270 58.750 1.520 RESID 81 (R): CB 30.220 30.220 29.761 0.459 RESID 81 (R): H 7.700 7.700 7.960 -0.260 RESID 82 (K): N 121.700 121.700 119.829 1.871 RESID 82 (K): HA 4.050 4.050 4.092 -0.042 RESID 82 (K): CA 59.660 59.660 59.633 0.028 RESID 82 (K): CB 33.110 33.110 31.854 1.256 RESID 82 (K): H 8.030 8.030 7.952 0.078 RESID 83 (L): N 122.310 122.310 119.044 3.266 RESID 83 (L): HA 3.810 3.810 4.083 -0.273 RESID 83 (L): CA 58.460 58.460 56.972 1.488 RESID 83 (L): CB 42.650 42.650 41.300 1.350 RESID 83 (L): H 8.130 8.130 7.542 0.588 RESID 84 (L): N 119.760 119.760 118.116 1.644 RESID 84 (L): HA 3.970 3.970 4.442 -0.472 RESID 84 (L): CA 58.340 58.340 55.996 2.344 RESID 84 (L): CB 42.040 42.040 42.297 -0.257 RESID 84 (L): H 8.030 8.030 7.465 0.565 RESID 85 (Q): N 119.520 119.520 120.359 -0.839 RESID 85 (Q): HA 4.000 4.000 4.183 -0.183 RESID 85 (Q): CA 59.000 59.000 59.088 -0.088 RESID 85 (Q): CB 28.890 28.890 28.812 0.077 RESID 85 (Q): H 8.340 8.340 8.340 0.000 RESID 86 (A): N 124.280 124.280 120.846 3.434 RESID 86 (A): HA 4.290 4.290 4.443 -0.153 RESID 86 (A): CA 55.200 55.200 54.251 0.950 RESID 86 (A): CB 19.350 19.350 18.909 0.441 RESID 86 (A): H 8.320 8.320 7.818 0.502 RESID 87 (A): N 124.840 124.840 120.643 4.197 RESID 87 (A): HA 4.050 4.050 4.179 -0.129 RESID 87 (A): CA 55.320 55.320 54.222 1.097 RESID 87 (A): CB 18.150 18.150 19.062 -0.912 RESID 87 (A): H 8.770 8.770 8.030 0.740 RESID 88 (R): N 118.020 118.020 117.454 0.566 RESID 88 (R): HA 4.240 4.240 4.144 0.096 RESID 88 (R): CA 58.090 58.090 58.194 -0.104 RESID 88 (R): CB 30.440 30.440 30.472 -0.032 RESID 88 (R): H 8.010 8.010 7.764 0.246 RESID 89 (S): N 115.060 115.060 113.321 1.739 RESID 89 (S): HA 4.530 4.530 4.328 0.202 RESID 89 (S): CA 58.630 58.630 59.111 -0.481 RESID 89 (S): CB 64.370 64.370 63.393 0.977 RESID 89 (S): H 7.620 7.620 7.797 -0.177 RESID 90 (L): N 126.540 126.540 124.742 1.798 RESID 90 (L): HA 4.410 4.410 4.581 -0.171 RESID 90 (L): CA 54.470 54.470 52.743 1.727 RESID 90 (L): CB 41.440 41.440 41.919 -0.479 RESID 90 (L): H 7.350 7.350 7.280 0.070 RESID 91 (P): HA 4.390 4.390 4.511 -0.121 RESID 91 (P): CA 63.280 63.280 62.326 0.954 RESID 91 (P): CB 32.510 32.510 32.295 0.215 RESID 92 (K): N 122.480 122.480 119.760 2.720 RESID 92 (K): HA 4.320 4.320 4.252 0.068 RESID 92 (K): CA 56.280 56.280 55.858 0.422 RESID 92 (K): CB 33.350 33.350 32.856 0.494 RESID 92 (K): H 8.330 8.330 8.215 0.115 RESID 93 (V): N 122.310 122.310 123.473 -1.163 RESID 93 (V): HA 4.070 4.070 3.629 0.441 RESID 93 (V): CA 63.130 63.130 62.344 0.785 RESID 93 (V): CB 33.230 33.230 32.642 0.588 RESID 93 (V): H 8.060 8.060 7.793 0.267 RESID 94 (K): N 127.330 127.330 127.224 0.106 RESID 94 (K): HA 4.290 4.290 3.920 0.370 RESID 94 (K): CA 56.530 56.530 58.565 -2.035 RESID 94 (K): CB 33.470 33.470 32.494 0.976 RESID 94 (K): H 8.340 8.340 8.649 -0.309 RESID 95 (A): N 127.620 127.620 121.256 6.364 RESID 95 (A): HA 4.270 4.270 4.145 0.125 RESID 95 (A): CA 52.980 52.980 52.122 0.858 RESID 95 (A): CB 19.350 19.350 19.063 0.287 RESID 95 (A): H 8.290 8.290 7.945 0.345 RESID 96 (L): N 123.670 123.670 123.487 0.183 RESID 96 (L): HA 4.300 4.300 4.015 0.285 RESID 96 (L): CA 56.530 56.530 55.979 0.551 RESID 96 (L): CB 42.650 42.650 42.261 0.389 RESID 96 (L): H 8.240 8.240 8.274 -0.034 RESID 97 (G): N 111.540 111.540 108.746 2.794 RESID 97 (G): CA 45.780 45.780 44.831 0.949 RESID 97 (G): H 8.400 8.400 8.046 0.354 RESID 98 (Y): N 122.570 122.570 123.485 -0.915 RESID 98 (Y): HA 4.590 4.590 4.468 0.122 RESID 98 (Y): CA 58.340 58.340 57.992 0.348 RESID 98 (Y): CB 39.150 39.150 37.604 1.546 RESID 98 (Y): H 8.060 8.060 8.789 -0.729 RESID 99 (D): N 124.880 124.880 125.850 -0.970 RESID 99 (D): HA 4.560 4.560 4.751 -0.191 RESID 99 (D): CA 55.400 55.400 52.835 2.565 RESID 99 (D): CB 41.650 41.650 43.279 -1.629 RESID 99 (D): H 8.350 8.350 7.828 0.522 RESID 100 (G): N 110.340 110.340 109.114 1.226 RESID 100 (G): CA 45.610 45.610 44.862 0.748 RESID 100 (G): H 7.540 7.540 8.579 -1.039 N HA C CA CB H RESID 23 (S): 5.023 -0.298 ----- ----- ----- 0.455 RESID 26 (R): 3.953 0.286 ----- -1.585 0.359 -0.445 RESID 27 (T): 4.762 -0.704 ----- 0.521 -0.286 -0.191 RESID 28 (L): 6.129 -0.087 ----- 1.005 -1.603 0.432 RESID 29 (E): 2.959 -0.175 ----- 1.564 0.599 -0.164 RESID 30 (Q): 2.469 0.341 ----- -0.389 2.235 0.149 RESID 31 (S): 2.105 0.369 ----- -0.986 2.030 0.491 RESID 32 (V): 1.722 -0.342 ----- 0.338 0.994 0.004 RESID 33 (G): 3.013 ----- ----- 0.410 ----- 0.268 RESID 34 (E): 1.423 0.001 ----- 0.779 1.460 -0.248 RESID 35 (W): 4.653 -0.071 ----- 1.264 -0.917 0.256 RESID 36 (L): 3.974 -0.048 ----- -0.353 0.617 0.773 RESID 37 (E): 2.367 0.009 ----- -0.327 -0.169 -0.216 RESID 38 (S): 6.218 -0.002 ----- 1.163 0.065 0.039 RESID 39 (I): 3.022 0.131 ----- 0.178 -0.454 -0.219 RESID 40 (G): 3.911 ----- ----- 1.647 ----- -0.342 RESID 41 (L): 1.187 0.246 ----- 0.380 0.777 -0.480 RESID 42 (Q): 2.347 0.026 ----- -0.118 -0.716 1.119 RESID 43 (Q): ----- 0.181 ----- -0.278 -0.511 ----- RESID 44 (Y): 0.588 0.367 ----- -0.064 0.038 -0.508 RESID 45 (E): 3.727 -0.228 ----- 1.548 0.869 0.115 RESID 46 (S): -0.189 -0.163 ----- 0.976 ----- 0.503 RESID 47 (K): 0.742 -0.025 ----- 0.669 0.598 0.396 RESID 48 (L): 1.659 -0.117 ----- 2.738 -1.656 -0.152 RESID 49 (L): 0.616 -0.573 ----- 1.417 -0.847 0.864 RESID 50 (L): 0.697 0.036 ----- 0.108 0.852 -0.120 RESID 51 (N): 0.559 -0.015 ----- 0.948 1.969 -0.322 RESID 52 (G): 0.356 ----- ----- -0.165 ----- -0.041 RESID 53 (F): 4.806 0.116 ----- -0.201 -2.172 0.672 RESID 54 (D): -3.321 0.024 ----- -1.701 1.049 -0.652 RESID 55 (D): 0.444 0.012 ----- ----- -1.204 -0.228 RESID 56 (V): ----- -0.381 ----- 1.245 0.097 0.600 RESID 57 (H): 4.974 -0.288 ----- ----- 0.319 0.140 RESID 58 (F): 4.661 -0.258 ----- 0.979 -1.247 0.056 RESID 59 (L): 2.225 -0.269 ----- 0.024 0.578 -0.119 RESID 60 (G): 3.795 ----- ----- 1.245 ----- -0.537 RESID 61 (S): 0.356 0.268 ----- 0.375 0.276 -0.420 RESID 62 (N): ----- -0.120 ----- -0.914 -0.334 ----- RESID 63 (V): -1.513 0.178 ----- -1.607 0.662 -0.771 RESID 64 (M): 8.726 0.390 ----- -0.482 3.951 -0.042 RESID 65 (E): 5.161 0.102 ----- -0.019 0.239 0.922 RESID 66 (E): 4.338 -0.154 ----- 1.858 -0.150 0.403 RESID 67 (Q): 0.510 -0.412 ----- -0.018 0.823 0.700 RESID 68 (D): -0.258 0.034 ----- 0.691 0.986 -0.937 RESID 69 (L): -1.826 0.211 ----- -0.836 -0.197 -0.660 RESID 70 (R): 3.711 -0.105 ----- 0.818 0.162 0.507 RESID 71 (D): 3.533 0.017 ----- 0.159 -0.464 0.112 RESID 72 (I): 1.787 0.148 ----- 0.382 0.004 -0.306 RESID 73 (G): 0.432 ----- ----- 1.331 ----- 0.085 RESID 74 (I): -1.655 0.833 ----- -1.155 -1.877 0.038 RESID 75 (S): ----- -0.763 ----- 1.398 -1.088 ----- RESID 76 (D): 4.633 0.011 ----- 0.451 -0.065 0.240 RESID 77 (P): ----- -0.292 ----- 0.316 2.304 ----- RESID 78 (Q): 4.344 -0.006 ----- 1.142 -0.481 -0.630 RESID 79 (H): 8.220 -0.213 ----- 1.154 0.943 0.176 RESID 80 (R): -2.420 -0.402 ----- 2.599 1.175 0.111 RESID 81 (R): -0.422 -0.218 ----- 1.520 0.459 -0.260 RESID 82 (K): 1.871 -0.042 ----- 0.028 1.256 0.078 RESID 83 (L): 3.266 -0.273 ----- 1.488 1.350 0.588 RESID 84 (L): 1.644 -0.472 ----- 2.344 -0.257 0.565 RESID 85 (Q): -0.839 -0.183 ----- -0.088 0.077 0.000 RESID 86 (A): 3.434 -0.153 ----- 0.950 0.441 0.502 RESID 87 (A): 4.197 -0.129 ----- 1.097 -0.912 0.740 RESID 88 (R): 0.566 0.096 ----- -0.104 -0.032 0.246 RESID 89 (S): 1.739 0.202 ----- -0.481 0.977 -0.177 RESID 90 (L): 1.798 -0.171 ----- 1.727 -0.479 0.070 RESID 91 (P): ----- -0.121 ----- 0.954 0.215 ----- RESID 92 (K): 2.720 0.068 ----- 0.422 0.494 0.115 RESID 93 (V): -1.163 0.441 ----- 0.785 0.588 0.267 RESID 94 (K): 0.106 0.370 ----- -2.035 0.976 -0.309 RESID 95 (A): 6.364 0.125 ----- 0.858 0.287 0.345 RESID 96 (L): 0.183 0.285 ----- 0.551 0.389 -0.034 RESID 97 (G): 2.794 ----- ----- 0.949 ----- 0.354 RESID 98 (Y): -0.915 0.122 ----- 0.348 1.546 -0.729 RESID 99 (D): -0.970 -0.191 ----- 2.565 -1.629 0.522 RESID 100 (G): 1.226 ----- ----- 0.748 ----- -1.039 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 70 Average Difference: -2.189 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 84 Average Difference: 0.009 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 74 Average Difference: -0.537 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 68 Average Difference: -0.243 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 71 Average Difference: -0.052 +/- 0.460 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.408 0.102 RESID 22 (I): CA 63.400 63.400 61.011 2.389 RESID 22 (I): CB 39.150 39.150 38.168 0.982 RESID 23 (S): N 120.770 120.770 116.973 3.797 RESID 23 (S): HA 4.170 4.170 4.255 -0.085 RESID 23 (S): H 8.370 8.370 8.274 0.096 RESID 26 (R): N 123.960 123.960 119.339 4.621 RESID 26 (R): HA 4.420 4.420 4.367 0.053 RESID 26 (R): CA 56.400 56.400 56.398 0.002 RESID 26 (R): CB 30.220 30.220 30.404 -0.184 RESID 26 (R): H 8.160 8.160 8.063 0.097 RESID 27 (T): N 117.400 117.400 112.288 5.112 RESID 27 (T): HA 4.240 4.240 3.925 0.315 RESID 27 (T): CA 61.710 61.710 62.466 -0.756 RESID 27 (T): CB 70.280 70.280 68.680 1.600 RESID 27 (T): H 8.150 8.150 7.695 0.455 RESID 28 (L): N 125.240 125.240 123.391 1.849 RESID 28 (L): HA 4.300 4.300 4.272 0.028 RESID 28 (L): CA 55.800 55.800 55.756 0.044 RESID 28 (L): CB 42.650 42.650 39.644 3.006 RESID 28 (L): H 8.230 8.230 8.485 -0.255 RESID 29 (E): N 123.420 123.420 120.862 2.558 RESID 29 (E): HA 4.300 4.300 4.416 -0.116 RESID 29 (E): CA 57.130 57.130 56.713 0.417 RESID 29 (E): CB 30.340 30.340 30.370 -0.030 RESID 29 (E): H 8.360 8.360 8.379 -0.019 RESID 30 (Q): N 122.830 122.830 117.313 5.517 RESID 30 (Q): HA 4.540 4.540 4.741 -0.201 RESID 30 (Q): CA 55.920 55.920 54.673 1.247 RESID 30 (Q): CB 31.300 31.300 30.820 0.480 RESID 30 (Q): H 8.090 8.090 7.896 0.194 RESID 31 (S): N 120.590 120.590 115.860 4.730 RESID 31 (S): HA 4.700 4.700 4.754 -0.054 RESID 31 (S): CA 57.610 57.610 56.071 1.539 RESID 31 (S): CB 65.900 65.900 65.155 0.745 RESID 31 (S): H 8.760 8.760 8.479 0.281 RESID 32 (V): N 124.160 124.160 122.272 1.888 RESID 32 (V): HA 3.770 3.770 4.049 -0.279 RESID 32 (V): CA 67.630 67.630 67.124 0.506 RESID 32 (V): CB 32.270 32.270 31.897 0.373 RESID 32 (V): H 9.030 9.030 8.941 0.089 RESID 33 (G): N 110.070 110.070 107.206 2.864 RESID 33 (G): CA 48.200 48.200 47.912 0.288 RESID 33 (G): H 9.020 9.020 8.103 0.917 RESID 34 (E): N 124.850 124.850 123.398 1.452 RESID 34 (E): HA 4.080 4.080 4.207 -0.127 RESID 34 (E): CA 59.420 59.420 58.641 0.779 RESID 34 (E): CB 30.340 30.340 28.863 1.477 RESID 34 (E): H 7.960 7.960 8.240 -0.280 RESID 35 (W): N 125.670 125.670 121.521 4.149 RESID 35 (W): HA 4.240 4.240 4.551 -0.311 RESID 35 (W): CA 61.710 61.710 60.156 1.554 RESID 35 (W): CB 28.280 28.280 28.951 -0.670 RESID 35 (W): H 8.580 8.580 8.277 0.303 RESID 36 (L): N 121.440 121.440 117.324 4.116 RESID 36 (L): HA 3.350 3.350 3.371 -0.021 RESID 36 (L): CA 57.370 57.370 57.637 -0.267 RESID 36 (L): CB 41.920 41.920 41.259 0.661 RESID 36 (L): H 9.130 9.130 8.402 0.728 RESID 37 (E): N 122.290 122.290 119.984 2.306 RESID 37 (E): HA 4.010 4.010 3.977 0.033 RESID 37 (E): CA 59.060 59.060 59.190 -0.129 RESID 37 (E): CB 29.060 29.060 29.346 -0.286 RESID 37 (E): H 8.250 8.250 8.493 -0.243 RESID 38 (S): N 118.850 118.850 112.565 6.285 RESID 38 (S): HA 4.280 4.280 4.264 0.016 RESID 38 (S): CA 61.820 61.820 61.073 0.747 RESID 38 (S): CB 63.650 63.650 63.558 0.092 RESID 38 (S): H 7.850 7.850 7.787 0.063 RESID 39 (I): N 115.190 115.190 112.084 3.106 RESID 39 (I): HA 4.510 4.510 4.413 0.097 RESID 39 (I): CA 60.990 60.990 60.974 0.016 RESID 39 (I): CB 38.660 38.660 39.122 -0.462 RESID 39 (I): H 6.940 6.940 7.093 -0.153 RESID 40 (G): N 112.250 112.250 108.534 3.716 RESID 40 (G): CA 47.180 47.180 45.545 1.635 RESID 40 (G): H 7.630 7.630 8.059 -0.429 RESID 41 (L): N 121.470 121.470 120.100 1.370 RESID 41 (L): HA 4.770 4.770 4.523 0.247 RESID 41 (L): CA 53.630 53.630 53.368 0.262 RESID 41 (L): CB 43.130 43.130 42.467 0.663 RESID 41 (L): H 7.810 7.810 8.263 -0.453 RESID 42 (Q): N 122.310 122.310 120.014 2.296 RESID 42 (Q): HA 3.890 3.890 3.854 0.036 RESID 42 (Q): CA 59.410 59.410 59.505 -0.095 RESID 42 (Q): CB 27.560 27.560 28.268 -0.709 RESID 42 (Q): H 9.070 9.070 7.906 1.164 RESID 43 (Q): HA 4.240 4.240 4.059 0.181 RESID 43 (Q): CA 58.000 58.000 58.401 -0.401 RESID 43 (Q): CB 27.320 27.320 27.715 -0.395 RESID 44 (Y): N 121.180 121.180 120.249 0.931 RESID 44 (Y): HA 4.790 4.790 4.561 0.229 RESID 44 (Y): CA 58.580 58.580 56.214 2.366 RESID 44 (Y): CB 38.300 38.300 37.906 0.394 RESID 44 (Y): H 7.640 7.640 7.977 -0.337 RESID 45 (E): N 124.810 124.810 121.220 3.590 RESID 45 (E): HA 3.610 3.610 3.844 -0.234 RESID 45 (E): CA 61.590 61.590 59.847 1.743 RESID 45 (E): CB 30.090 30.090 29.239 0.851 RESID 45 (E): H 7.850 7.850 7.666 0.184 RESID 46 (S): N 114.660 114.660 114.223 0.437 RESID 46 (S): HA 4.000 4.000 4.197 -0.197 RESID 46 (S): CA 62.920 62.920 61.412 1.508 RESID 46 (S): H 8.790 8.790 8.332 0.458 RESID 47 (K): N 122.810 122.810 120.950 1.860 RESID 47 (K): HA 4.120 4.120 4.171 -0.051 RESID 47 (K): CA 59.560 59.560 58.732 0.828 RESID 47 (K): CB 32.950 32.950 32.441 0.508 RESID 47 (K): H 7.810 7.810 7.686 0.124 RESID 48 (L): N 121.420 121.420 118.537 2.883 RESID 48 (L): HA 4.210 4.210 4.333 -0.123 RESID 48 (L): CA 59.420 59.420 56.199 3.221 RESID 48 (L): CB 40.350 40.350 41.980 -1.630 RESID 48 (L): H 8.010 8.010 7.673 0.337 RESID 49 (L): N 121.260 121.260 120.379 0.881 RESID 49 (L): HA 3.890 3.890 4.409 -0.519 RESID 49 (L): CA 59.060 59.060 57.307 1.753 RESID 49 (L): CB 41.920 41.920 42.518 -0.598 RESID 49 (L): H 8.520 8.520 7.264 1.256 RESID 50 (L): N 121.260 121.260 120.984 0.276 RESID 50 (L): HA 4.220 4.220 4.055 0.165 RESID 50 (L): CA 57.010 57.010 57.547 -0.537 RESID 50 (L): CB 42.160 42.160 41.990 0.170 RESID 50 (L): H 8.530 8.530 8.532 -0.002 RESID 51 (N): N 116.660 116.660 115.683 0.977 RESID 51 (N): HA 4.840 4.840 4.778 0.062 RESID 51 (N): CA 54.110 54.110 53.083 1.028 RESID 51 (N): CB 40.960 40.960 38.989 1.972 RESID 51 (N): H 7.280 7.280 7.696 -0.416 RESID 52 (G): N 107.530 107.530 107.627 -0.097 RESID 52 (G): CA 46.130 46.130 46.402 -0.272 RESID 52 (G): H 7.720 7.720 7.724 -0.004 RESID 53 (F): N 123.430 123.430 118.625 4.805 RESID 53 (F): HA 4.800 4.800 4.590 0.210 RESID 53 (F): CA 56.650 56.650 56.128 0.522 RESID 53 (F): CB 38.100 38.100 39.178 -1.079 RESID 53 (F): H 8.210 8.210 7.540 0.670 RESID 54 (D): N 117.170 117.170 118.334 -1.164 RESID 54 (D): HA 4.570 4.570 4.504 0.066 RESID 54 (D): CA 53.990 53.990 55.443 -1.452 RESID 54 (D): CB 41.800 41.800 40.965 0.835 RESID 54 (D): H 7.720 7.720 8.382 -0.662 RESID 55 (D): N 121.390 121.390 121.660 -0.270 RESID 55 (D): HA 4.660 4.660 4.587 0.073 RESID 55 (D): CB 39.270 39.270 40.290 -1.020 RESID 55 (D): H 7.830 7.830 8.102 -0.272 RESID 56 (V): HA 3.410 3.410 3.791 -0.381 RESID 56 (V): CA 66.060 66.060 65.300 0.760 RESID 56 (V): CB 31.780 31.780 31.913 -0.133 RESID 56 (V): H 8.800 8.800 8.336 0.464 RESID 57 (H): N 121.390 121.390 117.443 3.947 RESID 57 (H): HA 4.200 4.200 4.555 -0.355 RESID 57 (H): CB 29.130 29.130 29.133 -0.003 RESID 57 (H): H 8.390 8.390 8.521 -0.131 RESID 58 (F): N 121.980 121.980 117.556 4.424 RESID 58 (F): HA 4.360 4.360 4.672 -0.312 RESID 58 (F): CA 60.150 60.150 58.411 1.739 RESID 58 (F): CB 39.870 39.870 40.534 -0.664 RESID 58 (F): H 7.930 7.930 7.919 0.011 RESID 59 (L): N 121.800 121.800 119.710 2.090 RESID 59 (L): HA 4.040 4.040 4.231 -0.191 RESID 59 (L): CA 57.730 57.730 57.214 0.516 RESID 59 (L): CB 41.920 41.920 41.433 0.487 RESID 59 (L): H 7.730 7.730 7.523 0.207 RESID 60 (G): N 106.180 106.180 101.773 4.407 RESID 60 (G): CA 46.100 46.100 44.597 1.503 RESID 60 (G): H 7.800 7.800 8.197 -0.397 RESID 61 (S): N 116.150 116.150 115.177 0.973 RESID 61 (S): HA 4.770 4.770 4.438 0.332 RESID 61 (S): CA 59.370 59.370 59.162 0.208 RESID 61 (S): CB 64.450 64.450 63.848 0.602 RESID 61 (S): H 7.610 7.610 7.637 -0.027 RESID 62 (N): HA 4.670 4.670 4.741 -0.071 RESID 62 (N): CA 53.870 53.870 54.674 -0.804 RESID 62 (N): CB 39.150 39.150 39.577 -0.427 RESID 63 (V): N 120.030 120.030 121.944 -1.914 RESID 63 (V): HA 4.090 4.090 3.933 0.157 RESID 63 (V): CA 62.680 62.680 64.004 -1.323 RESID 63 (V): CB 32.870 32.870 32.391 0.479 RESID 63 (V): H 7.770 7.770 8.547 -0.777 RESID 64 (M): N 125.400 125.400 117.821 7.579 RESID 64 (M): HA 4.460 4.460 4.220 0.240 RESID 64 (M): CA 55.610 55.610 55.928 -0.318 RESID 64 (M): CB 34.400 34.400 31.194 3.206 RESID 64 (M): H 7.900 7.900 8.206 -0.306 RESID 65 (E): N 124.210 124.210 118.799 5.411 RESID 65 (E): HA 4.680 4.680 4.492 0.188 RESID 65 (E): CA 54.720 54.720 55.578 -0.858 RESID 65 (E): CB 33.000 33.000 32.168 0.832 RESID 65 (E): H 8.810 8.810 8.121 0.689 RESID 66 (E): N 125.500 125.500 121.221 4.279 RESID 66 (E): HA 3.660 3.660 3.883 -0.223 RESID 66 (E): CA 61.620 61.620 60.031 1.589 RESID 66 (E): CB 29.250 29.250 29.267 -0.017 RESID 66 (E): H 9.290 9.290 8.913 0.377 RESID 67 (Q): N 119.780 119.780 119.382 0.398 RESID 67 (Q): HA 3.740 3.740 4.121 -0.381 RESID 67 (Q): CA 59.060 59.060 59.084 -0.024 RESID 67 (Q): CB 29.080 29.080 28.064 1.016 RESID 67 (Q): H 9.090 9.090 8.536 0.554 RESID 68 (D): N 119.450 119.450 119.525 -0.075 RESID 68 (D): HA 4.460 4.460 4.451 0.009 RESID 68 (D): CA 57.800 57.800 57.479 0.321 RESID 68 (D): CB 41.390 41.390 40.646 0.744 RESID 68 (D): H 7.400 7.400 8.481 -1.081 RESID 69 (L): N 116.950 116.950 117.956 -1.006 RESID 69 (L): HA 4.140 4.140 3.973 0.167 RESID 69 (L): CA 56.530 56.530 58.018 -1.488 RESID 69 (L): CB 41.560 41.560 41.716 -0.156 RESID 69 (L): H 7.180 7.180 8.040 -0.860 RESID 70 (R): N 123.140 123.140 119.017 4.123 RESID 70 (R): HA 3.920 3.920 4.002 -0.082 RESID 70 (R): CA 59.780 59.780 58.832 0.948 RESID 70 (R): CB 30.220 30.220 29.921 0.299 RESID 70 (R): H 7.990 7.990 7.343 0.647 RESID 71 (D): N 121.960 121.960 118.480 3.480 RESID 71 (D): HA 4.450 4.450 4.419 0.031 RESID 71 (D): CA 57.360 57.360 57.052 0.308 RESID 71 (D): CB 40.550 40.550 40.916 -0.367 RESID 71 (D): H 8.460 8.460 8.377 0.083 RESID 72 (I): N 112.900 112.900 112.229 0.671 RESID 72 (I): HA 4.490 4.490 4.086 0.404 RESID 72 (I): CA 61.960 61.960 62.358 -0.398 RESID 72 (I): CB 38.300 38.300 38.280 0.020 RESID 72 (I): H 7.180 7.180 7.478 -0.298 RESID 73 (G): N 108.400 108.400 106.539 1.861 RESID 73 (G): CA 46.150 46.150 44.715 1.435 RESID 73 (G): H 7.650 7.650 7.073 0.577 RESID 74 (I): N 123.110 123.110 124.571 -1.461 RESID 74 (I): HA 4.130 4.130 3.456 0.674 RESID 74 (I): CA 61.230 61.230 62.372 -1.142 RESID 74 (I): CB 34.440 34.440 36.825 -2.385 RESID 74 (I): H 7.860 7.860 7.625 0.235 RESID 75 (S): HA 3.820 3.820 4.505 -0.685 RESID 75 (S): CA 59.540 59.540 58.114 1.426 RESID 75 (S): CB 63.630 63.630 64.463 -0.833 RESID 76 (D): N 127.640 127.640 124.043 3.597 RESID 76 (D): HA 4.800 4.800 4.730 0.070 RESID 76 (D): CA 52.300 52.300 53.303 -1.003 RESID 76 (D): CB 42.040 42.040 41.717 0.323 RESID 76 (D): H 8.000 8.000 8.039 -0.039 RESID 77 (P): HA 3.990 3.990 4.225 -0.235 RESID 77 (P): CA 65.580 65.580 65.385 0.196 RESID 77 (P): CB 34.440 34.440 32.159 2.281 RESID 78 (Q): N 120.390 120.390 115.697 4.693 RESID 78 (Q): HA 4.150 4.150 4.239 -0.089 RESID 78 (Q): CA 59.180 59.180 57.643 1.537 RESID 78 (Q): CB 27.800 27.800 27.843 -0.043 RESID 78 (Q): H 8.200 8.200 8.953 -0.753 RESID 79 (H): N 123.160 123.160 114.916 8.244 RESID 79 (H): HA 4.400 4.400 4.684 -0.284 RESID 79 (H): CA 57.490 57.490 56.493 0.997 RESID 79 (H): CB 31.180 31.180 30.466 0.714 RESID 79 (H): H 8.060 8.060 7.897 0.163 RESID 80 (R): N 118.250 118.250 120.644 -2.394 RESID 80 (R): HA 3.760 3.760 4.199 -0.439 RESID 80 (R): CA 61.840 61.840 59.439 2.401 RESID 80 (R): CB 31.780 31.780 30.611 1.169 RESID 80 (R): H 8.060 8.060 8.071 -0.011 RESID 81 (R): N 118.850 118.850 118.812 0.038 RESID 81 (R): HA 3.930 3.930 4.093 -0.163 RESID 81 (R): CA 60.270 60.270 58.918 1.352 RESID 81 (R): CB 30.220 30.220 30.238 -0.019 RESID 81 (R): H 7.700 7.700 8.007 -0.307 RESID 82 (K): N 121.700 121.700 119.781 1.919 RESID 82 (K): HA 4.050 4.050 4.111 -0.061 RESID 82 (K): CA 59.660 59.660 59.575 0.084 RESID 82 (K): CB 33.110 33.110 31.890 1.220 RESID 82 (K): H 8.030 8.030 7.890 0.140 RESID 83 (L): N 122.310 122.310 119.454 2.856 RESID 83 (L): HA 3.810 3.810 4.028 -0.218 RESID 83 (L): CA 58.460 58.460 57.418 1.042 RESID 83 (L): CB 42.650 42.650 42.082 0.568 RESID 83 (L): H 8.130 8.130 7.484 0.646 RESID 84 (L): N 119.760 119.760 118.367 1.393 RESID 84 (L): HA 3.970 3.970 4.247 -0.277 RESID 84 (L): CA 58.340 58.340 56.806 1.534 RESID 84 (L): CB 42.040 42.040 41.895 0.145 RESID 84 (L): H 8.030 8.030 7.507 0.523 RESID 85 (Q): N 119.520 119.520 120.131 -0.611 RESID 85 (Q): HA 4.000 4.000 4.166 -0.166 RESID 85 (Q): CA 59.000 59.000 58.956 0.044 RESID 85 (Q): CB 28.890 28.890 28.768 0.121 RESID 85 (Q): H 8.340 8.340 8.294 0.046 RESID 86 (A): N 124.280 124.280 120.856 3.424 RESID 86 (A): HA 4.290 4.290 4.456 -0.166 RESID 86 (A): CA 55.200 55.200 54.157 1.043 RESID 86 (A): CB 19.350 19.350 18.916 0.434 RESID 86 (A): H 8.320 8.320 8.257 0.063 RESID 87 (A): N 124.840 124.840 121.816 3.024 RESID 87 (A): HA 4.050 4.050 4.094 -0.044 RESID 87 (A): CA 55.320 55.320 54.306 1.014 RESID 87 (A): CB 18.150 18.150 18.834 -0.684 RESID 87 (A): H 8.770 8.770 7.773 0.997 RESID 88 (R): N 118.020 118.020 117.041 0.979 RESID 88 (R): HA 4.240 4.240 4.150 0.090 RESID 88 (R): CA 58.090 58.090 58.259 -0.169 RESID 88 (R): CB 30.440 30.440 30.224 0.216 RESID 88 (R): H 8.010 8.010 7.872 0.138 RESID 89 (S): N 115.060 115.060 114.115 0.945 RESID 89 (S): HA 4.530 4.530 4.363 0.167 RESID 89 (S): CA 58.630 58.630 59.380 -0.750 RESID 89 (S): CB 64.370 64.370 63.115 1.255 RESID 89 (S): H 7.620 7.620 7.736 -0.116 RESID 90 (L): N 126.540 126.540 124.080 2.460 RESID 90 (L): HA 4.410 4.410 4.284 0.126 RESID 90 (L): CA 54.470 54.470 54.429 0.041 RESID 90 (L): CB 41.440 41.440 41.874 -0.434 RESID 90 (L): H 7.350 7.350 7.151 0.199 RESID 91 (P): HA 4.390 4.390 4.460 -0.070 RESID 91 (P): CA 63.280 63.280 62.118 1.162 RESID 91 (P): CB 32.510 32.510 32.072 0.438 RESID 92 (K): N 122.480 122.480 120.477 2.003 RESID 92 (K): HA 4.320 4.320 4.304 0.016 RESID 92 (K): CA 56.280 56.280 55.527 0.753 RESID 92 (K): CB 33.350 33.350 32.512 0.838 RESID 92 (K): H 8.330 8.330 8.257 0.073 RESID 93 (V): N 122.310 122.310 120.175 2.135 RESID 93 (V): HA 4.070 4.070 4.101 -0.031 RESID 93 (V): CA 63.130 63.130 61.316 1.814 RESID 93 (V): CB 33.230 33.230 32.745 0.485 RESID 93 (V): H 8.060 8.060 8.277 -0.217 RESID 94 (K): N 127.330 127.330 127.612 -0.282 RESID 94 (K): HA 4.290 4.290 4.303 -0.013 RESID 94 (K): CA 56.530 56.530 56.210 0.320 RESID 94 (K): CB 33.470 33.470 33.384 0.086 RESID 94 (K): H 8.340 8.340 8.367 -0.027 RESID 95 (A): N 127.620 127.620 124.212 3.408 RESID 95 (A): HA 4.270 4.270 4.529 -0.259 RESID 95 (A): CA 52.980 52.980 51.519 1.461 RESID 95 (A): CB 19.350 19.350 19.342 0.008 RESID 95 (A): H 8.290 8.290 8.253 0.037 RESID 96 (L): N 123.670 123.670 119.545 4.125 RESID 96 (L): HA 4.300 4.300 3.904 0.396 RESID 96 (L): CA 56.530 56.530 55.646 0.884 RESID 96 (L): CB 42.650 42.650 40.970 1.680 RESID 96 (L): H 8.240 8.240 8.226 0.014 RESID 97 (G): N 111.540 111.540 104.874 6.666 RESID 97 (G): CA 45.780 45.780 44.773 1.006 RESID 97 (G): H 8.400 8.400 8.471 -0.071 RESID 98 (Y): N 122.570 122.570 120.969 1.601 RESID 98 (Y): HA 4.590 4.590 4.794 -0.204 RESID 98 (Y): CA 58.340 58.340 57.239 1.101 RESID 98 (Y): CB 39.150 39.150 39.763 -0.613 RESID 98 (Y): H 8.060 8.060 7.872 0.188 RESID 99 (D): N 124.880 124.880 120.332 4.548 RESID 99 (D): HA 4.560 4.560 4.893 -0.333 RESID 99 (D): CA 55.400 55.400 54.049 1.351 RESID 99 (D): CB 41.650 41.650 43.398 -1.748 RESID 99 (D): H 8.350 8.350 8.081 0.269 RESID 100 (G): N 110.340 110.340 110.347 -0.007 RESID 100 (G): CA 45.610 45.610 45.629 -0.019 RESID 100 (G): H 7.540 7.540 8.598 -1.058 N HA C CA CB H RESID 23 (S): 3.797 -0.085 ----- ----- ----- 0.096 RESID 26 (R): 4.621 0.053 ----- 0.002 -0.184 0.097 RESID 27 (T): 5.112 0.315 ----- -0.756 1.600 0.455 RESID 28 (L): 1.849 0.028 ----- 0.044 3.006 -0.255 RESID 29 (E): 2.558 -0.116 ----- 0.417 -0.030 -0.019 RESID 30 (Q): 5.517 -0.201 ----- 1.247 0.480 0.194 RESID 31 (S): 4.730 -0.054 ----- 1.539 0.745 0.281 RESID 32 (V): 1.888 -0.279 ----- 0.506 0.373 0.089 RESID 33 (G): 2.864 ----- ----- 0.288 ----- 0.917 RESID 34 (E): 1.452 -0.127 ----- 0.779 1.477 -0.280 RESID 35 (W): 4.149 -0.311 ----- 1.554 -0.670 0.303 RESID 36 (L): 4.116 -0.021 ----- -0.267 0.661 0.728 RESID 37 (E): 2.306 0.033 ----- -0.129 -0.286 -0.243 RESID 38 (S): 6.285 0.016 ----- 0.747 0.092 0.063 RESID 39 (I): 3.106 0.097 ----- 0.016 -0.462 -0.153 RESID 40 (G): 3.716 ----- ----- 1.635 ----- -0.429 RESID 41 (L): 1.370 0.247 ----- 0.262 0.663 -0.453 RESID 42 (Q): 2.296 0.036 ----- -0.095 -0.709 1.164 RESID 43 (Q): ----- 0.181 ----- -0.401 -0.395 ----- RESID 44 (Y): 0.931 0.229 ----- 2.366 0.394 -0.337 RESID 45 (E): 3.590 -0.234 ----- 1.743 0.851 0.184 RESID 46 (S): 0.437 -0.197 ----- 1.508 ----- 0.458 RESID 47 (K): 1.860 -0.051 ----- 0.828 0.508 0.124 RESID 48 (L): 2.883 -0.123 ----- 3.221 -1.630 0.337 RESID 49 (L): 0.881 -0.519 ----- 1.753 -0.598 1.256 RESID 50 (L): 0.276 0.165 ----- -0.537 0.170 -0.002 RESID 51 (N): 0.977 0.062 ----- 1.028 1.972 -0.416 RESID 52 (G): -0.097 ----- ----- -0.272 ----- -0.004 RESID 53 (F): 4.805 0.210 ----- 0.522 -1.079 0.670 RESID 54 (D): -1.164 0.066 ----- -1.452 0.835 -0.662 RESID 55 (D): -0.270 0.073 ----- ----- -1.020 -0.272 RESID 56 (V): ----- -0.381 ----- 0.760 -0.133 0.464 RESID 57 (H): 3.947 -0.355 ----- ----- -0.003 -0.131 RESID 58 (F): 4.424 -0.312 ----- 1.739 -0.664 0.011 RESID 59 (L): 2.090 -0.191 ----- 0.516 0.487 0.207 RESID 60 (G): 4.407 ----- ----- 1.503 ----- -0.397 RESID 61 (S): 0.973 0.332 ----- 0.208 0.602 -0.027 RESID 62 (N): ----- -0.071 ----- -0.804 -0.427 ----- RESID 63 (V): -1.914 0.157 ----- -1.323 0.479 -0.777 RESID 64 (M): 7.579 0.240 ----- -0.318 3.206 -0.306 RESID 65 (E): 5.411 0.188 ----- -0.858 0.832 0.689 RESID 66 (E): 4.279 -0.223 ----- 1.589 -0.017 0.377 RESID 67 (Q): 0.398 -0.381 ----- -0.024 1.016 0.554 RESID 68 (D): -0.075 0.009 ----- 0.321 0.744 -1.081 RESID 69 (L): -1.006 0.167 ----- -1.488 -0.156 -0.860 RESID 70 (R): 4.123 -0.082 ----- 0.948 0.299 0.647 RESID 71 (D): 3.480 0.031 ----- 0.308 -0.367 0.083 RESID 72 (I): 0.671 0.404 ----- -0.398 0.020 -0.298 RESID 73 (G): 1.861 ----- ----- 1.435 ----- 0.577 RESID 74 (I): -1.461 0.674 ----- -1.142 -2.385 0.235 RESID 75 (S): ----- -0.685 ----- 1.426 -0.833 ----- RESID 76 (D): 3.597 0.070 ----- -1.003 0.323 -0.039 RESID 77 (P): ----- -0.235 ----- 0.196 2.281 ----- RESID 78 (Q): 4.693 -0.089 ----- 1.537 -0.043 -0.753 RESID 79 (H): 8.244 -0.284 ----- 0.997 0.714 0.163 RESID 80 (R): -2.394 -0.439 ----- 2.401 1.169 -0.011 RESID 81 (R): 0.038 -0.163 ----- 1.352 -0.019 -0.307 RESID 82 (K): 1.919 -0.061 ----- 0.084 1.220 0.140 RESID 83 (L): 2.856 -0.218 ----- 1.042 0.568 0.646 RESID 84 (L): 1.393 -0.277 ----- 1.534 0.145 0.523 RESID 85 (Q): -0.611 -0.166 ----- 0.044 0.121 0.046 RESID 86 (A): 3.424 -0.166 ----- 1.043 0.434 0.063 RESID 87 (A): 3.024 -0.044 ----- 1.014 -0.684 0.997 RESID 88 (R): 0.979 0.090 ----- -0.169 0.216 0.138 RESID 89 (S): 0.945 0.167 ----- -0.750 1.255 -0.116 RESID 90 (L): 2.460 0.126 ----- 0.041 -0.434 0.199 RESID 91 (P): ----- -0.070 ----- 1.162 0.438 ----- RESID 92 (K): 2.003 0.016 ----- 0.753 0.838 0.073 RESID 93 (V): 2.135 -0.031 ----- 1.814 0.485 -0.217 RESID 94 (K): -0.282 -0.013 ----- 0.320 0.086 -0.027 RESID 95 (A): 3.408 -0.259 ----- 1.461 0.008 0.037 RESID 96 (L): 4.125 0.396 ----- 0.884 1.680 0.014 RESID 97 (G): 6.666 ----- ----- 1.006 ----- -0.071 RESID 98 (Y): 1.601 -0.204 ----- 1.101 -0.613 0.188 RESID 99 (D): 4.548 -0.333 ----- 1.351 -1.748 0.269 RESID 100 (G): -0.007 ----- ----- -0.019 ----- -1.058 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 70 Average Difference: -2.440 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 84 Average Difference: 0.013 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 74 Average Difference: -0.596 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 68 Average Difference: -0.278 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 71 Average Difference: -0.067 +/- 0.467 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.341 0.169 RESID 22 (I): CA 63.400 63.400 61.507 1.893 RESID 22 (I): CB 39.150 39.150 38.288 0.862 RESID 23 (S): N 120.770 120.770 121.856 -1.086 RESID 23 (S): HA 4.170 4.170 4.537 -0.367 RESID 23 (S): H 8.370 8.370 8.996 -0.626 RESID 26 (R): N 123.960 123.960 120.735 3.225 RESID 26 (R): HA 4.420 4.420 4.548 -0.128 RESID 26 (R): CA 56.400 56.400 55.752 0.648 RESID 26 (R): CB 30.220 30.220 30.908 -0.688 RESID 26 (R): H 8.160 8.160 8.274 -0.114 RESID 27 (T): N 117.400 117.400 114.212 3.188 RESID 27 (T): HA 4.240 4.240 4.434 -0.194 RESID 27 (T): CA 61.710 61.710 61.868 -0.158 RESID 27 (T): CB 70.280 70.280 69.563 0.717 RESID 27 (T): H 8.150 8.150 7.586 0.564 RESID 28 (L): N 125.240 125.240 121.078 4.162 RESID 28 (L): HA 4.300 4.300 4.472 -0.172 RESID 28 (L): CA 55.800 55.800 55.239 0.561 RESID 28 (L): CB 42.650 42.650 42.397 0.253 RESID 28 (L): H 8.230 8.230 8.142 0.088 RESID 29 (E): N 123.420 123.420 117.972 5.448 RESID 29 (E): HA 4.300 4.300 4.474 -0.174 RESID 29 (E): CA 57.130 57.130 55.661 1.469 RESID 29 (E): CB 30.340 30.340 29.123 1.217 RESID 29 (E): H 8.360 8.360 8.567 -0.207 RESID 30 (Q): N 122.830 122.830 120.145 2.685 RESID 30 (Q): HA 4.540 4.540 4.270 0.270 RESID 30 (Q): CA 55.920 55.920 55.831 0.089 RESID 30 (Q): CB 31.300 31.300 29.218 2.082 RESID 30 (Q): H 8.090 8.090 8.168 -0.078 RESID 31 (S): N 120.590 120.590 116.707 3.883 RESID 31 (S): HA 4.700 4.700 4.593 0.107 RESID 31 (S): CA 57.610 57.610 57.052 0.558 RESID 31 (S): CB 65.900 65.900 64.645 1.254 RESID 31 (S): H 8.760 8.760 8.308 0.452 RESID 32 (V): N 124.160 124.160 122.548 1.612 RESID 32 (V): HA 3.770 3.770 4.037 -0.267 RESID 32 (V): CA 67.630 67.630 67.354 0.276 RESID 32 (V): CB 32.270 32.270 31.872 0.398 RESID 32 (V): H 9.030 9.030 8.987 0.043 RESID 33 (G): N 110.070 110.070 107.172 2.898 RESID 33 (G): CA 48.200 48.200 47.833 0.367 RESID 33 (G): H 9.020 9.020 8.207 0.813 RESID 34 (E): N 124.850 124.850 122.809 2.041 RESID 34 (E): HA 4.080 4.080 4.054 0.026 RESID 34 (E): CA 59.420 59.420 58.679 0.741 RESID 34 (E): CB 30.340 30.340 28.924 1.416 RESID 34 (E): H 7.960 7.960 8.142 -0.182 RESID 35 (W): N 125.670 125.670 121.338 4.332 RESID 35 (W): HA 4.240 4.240 4.360 -0.120 RESID 35 (W): CA 61.710 61.710 60.130 1.580 RESID 35 (W): CB 28.280 28.280 29.038 -0.758 RESID 35 (W): H 8.580 8.580 8.340 0.240 RESID 36 (L): N 121.440 121.440 117.401 4.039 RESID 36 (L): HA 3.350 3.350 3.426 -0.076 RESID 36 (L): CA 57.370 57.370 57.731 -0.361 RESID 36 (L): CB 41.920 41.920 41.111 0.809 RESID 36 (L): H 9.130 9.130 8.400 0.730 RESID 37 (E): N 122.290 122.290 119.762 2.528 RESID 37 (E): HA 4.010 4.010 3.995 0.015 RESID 37 (E): CA 59.060 59.060 59.368 -0.308 RESID 37 (E): CB 29.060 29.060 29.407 -0.347 RESID 37 (E): H 8.250 8.250 8.498 -0.248 RESID 38 (S): N 118.850 118.850 112.454 6.396 RESID 38 (S): HA 4.280 4.280 4.286 -0.006 RESID 38 (S): CA 61.820 61.820 60.677 1.143 RESID 38 (S): CB 63.650 63.650 63.534 0.116 RESID 38 (S): H 7.850 7.850 7.893 -0.043 RESID 39 (I): N 115.190 115.190 112.753 2.437 RESID 39 (I): HA 4.510 4.510 4.349 0.161 RESID 39 (I): CA 60.990 60.990 60.977 0.014 RESID 39 (I): CB 38.660 38.660 38.901 -0.241 RESID 39 (I): H 6.940 6.940 7.172 -0.232 RESID 40 (G): N 112.250 112.250 108.439 3.811 RESID 40 (G): CA 47.180 47.180 45.254 1.926 RESID 40 (G): H 7.630 7.630 7.880 -0.250 RESID 41 (L): N 121.470 121.470 119.807 1.663 RESID 41 (L): HA 4.770 4.770 4.511 0.259 RESID 41 (L): CA 53.630 53.630 53.473 0.157 RESID 41 (L): CB 43.130 43.130 42.636 0.494 RESID 41 (L): H 7.810 7.810 8.288 -0.478 RESID 42 (Q): N 122.310 122.310 120.002 2.308 RESID 42 (Q): HA 3.890 3.890 3.860 0.030 RESID 42 (Q): CA 59.410 59.410 59.485 -0.075 RESID 42 (Q): CB 27.560 27.560 28.294 -0.734 RESID 42 (Q): H 9.070 9.070 7.908 1.162 RESID 43 (Q): HA 4.240 4.240 4.075 0.165 RESID 43 (Q): CA 58.000 58.000 58.396 -0.396 RESID 43 (Q): CB 27.320 27.320 27.662 -0.342 RESID 44 (Y): N 121.180 121.180 120.403 0.777 RESID 44 (Y): HA 4.790 4.790 4.501 0.289 RESID 44 (Y): CA 58.580 58.580 57.458 1.123 RESID 44 (Y): CB 38.300 38.300 37.911 0.389 RESID 44 (Y): H 7.640 7.640 8.121 -0.481 RESID 45 (E): N 124.810 124.810 121.206 3.604 RESID 45 (E): HA 3.610 3.610 3.848 -0.237 RESID 45 (E): CA 61.590 61.590 59.924 1.666 RESID 45 (E): CB 30.090 30.090 29.200 0.890 RESID 45 (E): H 7.850 7.850 7.716 0.134 RESID 46 (S): N 114.660 114.660 115.175 -0.515 RESID 46 (S): HA 4.000 4.000 4.110 -0.110 RESID 46 (S): CA 62.920 62.920 62.185 0.735 RESID 46 (S): H 8.790 8.790 8.147 0.643 RESID 47 (K): N 122.810 122.810 121.620 1.190 RESID 47 (K): HA 4.120 4.120 4.102 0.018 RESID 47 (K): CA 59.560 59.560 58.765 0.795 RESID 47 (K): CB 32.950 32.950 32.242 0.708 RESID 47 (K): H 7.810 7.810 8.268 -0.458 RESID 48 (L): N 121.420 121.420 118.796 2.624 RESID 48 (L): HA 4.210 4.210 4.242 -0.032 RESID 48 (L): CA 59.420 59.420 56.354 3.066 RESID 48 (L): CB 40.350 40.350 42.105 -1.755 RESID 48 (L): H 8.010 8.010 7.720 0.290 RESID 49 (L): N 121.260 121.260 120.707 0.553 RESID 49 (L): HA 3.890 3.890 4.425 -0.534 RESID 49 (L): CA 59.060 59.060 57.363 1.697 RESID 49 (L): CB 41.920 41.920 42.672 -0.752 RESID 49 (L): H 8.520 8.520 7.832 0.688 RESID 50 (L): N 121.260 121.260 120.538 0.722 RESID 50 (L): HA 4.220 4.220 4.153 0.067 RESID 50 (L): CA 57.010 57.010 56.950 0.060 RESID 50 (L): CB 42.160 42.160 42.119 0.041 RESID 50 (L): H 8.530 8.530 8.746 -0.216 RESID 51 (N): N 116.660 116.660 116.407 0.253 RESID 51 (N): HA 4.840 4.840 4.820 0.020 RESID 51 (N): CA 54.110 54.110 53.020 1.090 RESID 51 (N): CB 40.960 40.960 38.477 2.483 RESID 51 (N): H 7.280 7.280 7.673 -0.393 RESID 52 (G): N 107.530 107.530 106.764 0.766 RESID 52 (G): CA 46.130 46.130 46.345 -0.215 RESID 52 (G): H 7.720 7.720 7.701 0.019 RESID 53 (F): N 123.430 123.430 118.552 4.878 RESID 53 (F): HA 4.800 4.800 4.683 0.117 RESID 53 (F): CA 56.650 56.650 56.333 0.317 RESID 53 (F): CB 38.100 38.100 39.846 -1.746 RESID 53 (F): H 8.210 8.210 7.509 0.701 RESID 54 (D): N 117.170 117.170 120.184 -3.014 RESID 54 (D): HA 4.570 4.570 4.541 0.029 RESID 54 (D): CA 53.990 53.990 55.473 -1.483 RESID 54 (D): CB 41.800 41.800 40.817 0.983 RESID 54 (D): H 7.720 7.720 8.319 -0.599 RESID 55 (D): N 121.390 121.390 120.802 0.588 RESID 55 (D): HA 4.660 4.660 4.646 0.014 RESID 55 (D): CB 39.270 39.270 40.433 -1.163 RESID 55 (D): H 7.830 7.830 8.008 -0.178 RESID 56 (V): HA 3.410 3.410 3.823 -0.413 RESID 56 (V): CA 66.060 66.060 64.957 1.103 RESID 56 (V): CB 31.780 31.780 31.754 0.026 RESID 56 (V): H 8.800 8.800 8.253 0.547 RESID 57 (H): N 121.390 121.390 115.709 5.681 RESID 57 (H): HA 4.200 4.200 4.588 -0.388 RESID 57 (H): CB 29.130 29.130 28.399 0.731 RESID 57 (H): H 8.390 8.390 8.417 -0.027 RESID 58 (F): N 121.980 121.980 117.334 4.646 RESID 58 (F): HA 4.360 4.360 4.700 -0.340 RESID 58 (F): CA 60.150 60.150 58.877 1.273 RESID 58 (F): CB 39.870 39.870 41.448 -1.578 RESID 58 (F): H 7.930 7.930 8.079 -0.149 RESID 59 (L): N 121.800 121.800 120.202 1.598 RESID 59 (L): HA 4.040 4.040 4.226 -0.186 RESID 59 (L): CA 57.730 57.730 57.624 0.106 RESID 59 (L): CB 41.920 41.920 41.462 0.458 RESID 59 (L): H 7.730 7.730 7.646 0.084 RESID 60 (G): N 106.180 106.180 101.422 4.758 RESID 60 (G): CA 46.100 46.100 44.700 1.399 RESID 60 (G): H 7.800 7.800 8.108 -0.308 RESID 61 (S): N 116.150 116.150 115.363 0.787 RESID 61 (S): HA 4.770 4.770 4.494 0.276 RESID 61 (S): CA 59.370 59.370 58.112 1.258 RESID 61 (S): CB 64.450 64.450 64.248 0.202 RESID 61 (S): H 7.610 7.610 8.131 -0.521 RESID 62 (N): HA 4.670 4.670 4.748 -0.078 RESID 62 (N): CA 53.870 53.870 54.797 -0.927 RESID 62 (N): CB 39.150 39.150 39.529 -0.379 RESID 63 (V): N 120.030 120.030 121.396 -1.366 RESID 63 (V): HA 4.090 4.090 3.971 0.119 RESID 63 (V): CA 62.680 62.680 64.144 -1.464 RESID 63 (V): CB 32.870 32.870 32.741 0.129 RESID 63 (V): H 7.770 7.770 8.576 -0.806 RESID 64 (M): N 125.400 125.400 116.239 9.161 RESID 64 (M): HA 4.460 4.460 4.161 0.299 RESID 64 (M): CA 55.610 55.610 56.234 -0.624 RESID 64 (M): CB 34.400 34.400 30.266 4.134 RESID 64 (M): H 7.900 7.900 8.225 -0.325 RESID 65 (E): N 124.210 124.210 118.860 5.350 RESID 65 (E): HA 4.680 4.680 4.459 0.221 RESID 65 (E): CA 54.720 54.720 55.587 -0.866 RESID 65 (E): CB 33.000 33.000 31.733 1.266 RESID 65 (E): H 8.810 8.810 7.889 0.921 RESID 66 (E): N 125.500 125.500 120.756 4.744 RESID 66 (E): HA 3.660 3.660 3.916 -0.256 RESID 66 (E): CA 61.620 61.620 60.432 1.188 RESID 66 (E): CB 29.250 29.250 29.478 -0.228 RESID 66 (E): H 9.290 9.290 8.817 0.473 RESID 67 (Q): N 119.780 119.780 118.796 0.984 RESID 67 (Q): HA 3.740 3.740 4.069 -0.329 RESID 67 (Q): CA 59.060 59.060 59.324 -0.264 RESID 67 (Q): CB 29.080 29.080 27.878 1.202 RESID 67 (Q): H 9.090 9.090 8.621 0.469 RESID 68 (D): N 119.450 119.450 119.399 0.051 RESID 68 (D): HA 4.460 4.460 4.447 0.013 RESID 68 (D): CA 57.800 57.800 57.160 0.640 RESID 68 (D): CB 41.390 41.390 40.521 0.869 RESID 68 (D): H 7.400 7.400 8.445 -1.045 RESID 69 (L): N 116.950 116.950 119.654 -2.704 RESID 69 (L): HA 4.140 4.140 3.849 0.291 RESID 69 (L): CA 56.530 56.530 57.525 -0.995 RESID 69 (L): CB 41.560 41.560 41.790 -0.230 RESID 69 (L): H 7.180 7.180 7.710 -0.530 RESID 70 (R): N 123.140 123.140 119.365 3.775 RESID 70 (R): HA 3.920 3.920 3.994 -0.074 RESID 70 (R): CA 59.780 59.780 59.074 0.706 RESID 70 (R): CB 30.220 30.220 30.020 0.200 RESID 70 (R): H 7.990 7.990 8.171 -0.181 RESID 71 (D): N 121.960 121.960 121.259 0.701 RESID 71 (D): HA 4.450 4.450 4.437 0.013 RESID 71 (D): CA 57.360 57.360 56.929 0.431 RESID 71 (D): CB 40.550 40.550 40.970 -0.420 RESID 71 (D): H 8.460 8.460 8.389 0.071 RESID 72 (I): N 112.900 112.900 112.569 0.331 RESID 72 (I): HA 4.490 4.490 4.264 0.226 RESID 72 (I): CA 61.960 61.960 60.824 1.136 RESID 72 (I): CB 38.300 38.300 37.534 0.766 RESID 72 (I): H 7.180 7.180 7.340 -0.160 RESID 73 (G): N 108.400 108.400 108.254 0.146 RESID 73 (G): CA 46.150 46.150 44.827 1.323 RESID 73 (G): H 7.650 7.650 7.660 -0.010 RESID 74 (I): N 123.110 123.110 124.706 -1.596 RESID 74 (I): HA 4.130 4.130 3.629 0.501 RESID 74 (I): CA 61.230 61.230 62.362 -1.132 RESID 74 (I): CB 34.440 34.440 36.234 -1.794 RESID 74 (I): H 7.860 7.860 7.351 0.509 RESID 75 (S): HA 3.820 3.820 4.517 -0.697 RESID 75 (S): CA 59.540 59.540 57.879 1.661 RESID 75 (S): CB 63.630 63.630 64.428 -0.798 RESID 76 (D): N 127.640 127.640 124.798 2.842 RESID 76 (D): HA 4.800 4.800 4.636 0.164 RESID 76 (D): CA 52.300 52.300 53.715 -1.415 RESID 76 (D): CB 42.040 42.040 41.285 0.755 RESID 76 (D): H 8.000 8.000 8.253 -0.253 RESID 77 (P): HA 3.990 3.990 4.259 -0.269 RESID 77 (P): CA 65.580 65.580 65.539 0.041 RESID 77 (P): CB 34.440 34.440 32.168 2.272 RESID 78 (Q): N 120.390 120.390 115.966 4.424 RESID 78 (Q): HA 4.150 4.150 4.221 -0.071 RESID 78 (Q): CA 59.180 59.180 57.961 1.219 RESID 78 (Q): CB 27.800 27.800 28.457 -0.657 RESID 78 (Q): H 8.200 8.200 8.945 -0.745 RESID 79 (H): N 123.160 123.160 115.575 7.585 RESID 79 (H): HA 4.400 4.400 4.672 -0.272 RESID 79 (H): CA 57.490 57.490 56.799 0.691 RESID 79 (H): CB 31.180 31.180 30.492 0.688 RESID 79 (H): H 8.060 8.060 7.884 0.176 RESID 80 (R): N 118.250 118.250 120.781 -2.531 RESID 80 (R): HA 3.760 3.760 4.157 -0.397 RESID 80 (R): CA 61.840 61.840 59.608 2.232 RESID 80 (R): CB 31.780 31.780 30.544 1.236 RESID 80 (R): H 8.060 8.060 8.325 -0.265 RESID 81 (R): N 118.850 118.850 119.363 -0.513 RESID 81 (R): HA 3.930 3.930 4.117 -0.187 RESID 81 (R): CA 60.270 60.270 59.468 0.802 RESID 81 (R): CB 30.220 30.220 30.096 0.124 RESID 81 (R): H 7.700 7.700 8.087 -0.387 RESID 82 (K): N 121.700 121.700 119.930 1.770 RESID 82 (K): HA 4.050 4.050 4.053 -0.003 RESID 82 (K): CA 59.660 59.660 59.874 -0.214 RESID 82 (K): CB 33.110 33.110 31.982 1.128 RESID 82 (K): H 8.030 8.030 7.928 0.102 RESID 83 (L): N 122.310 122.310 119.010 3.300 RESID 83 (L): HA 3.810 3.810 4.061 -0.251 RESID 83 (L): CA 58.460 58.460 57.209 1.251 RESID 83 (L): CB 42.650 42.650 41.212 1.438 RESID 83 (L): H 8.130 8.130 7.521 0.609 RESID 84 (L): N 119.760 119.760 117.271 2.489 RESID 84 (L): HA 3.970 3.970 4.407 -0.437 RESID 84 (L): CA 58.340 58.340 56.159 2.181 RESID 84 (L): CB 42.040 42.040 42.446 -0.406 RESID 84 (L): H 8.030 8.030 7.431 0.599 RESID 85 (Q): N 119.520 119.520 120.299 -0.779 RESID 85 (Q): HA 4.000 4.000 4.194 -0.194 RESID 85 (Q): CA 59.000 59.000 58.849 0.151 RESID 85 (Q): CB 28.890 28.890 29.145 -0.255 RESID 85 (Q): H 8.340 8.340 8.267 0.073 RESID 86 (A): N 124.280 124.280 121.154 3.126 RESID 86 (A): HA 4.290 4.290 4.433 -0.143 RESID 86 (A): CA 55.200 55.200 54.276 0.924 RESID 86 (A): CB 19.350 19.350 19.088 0.262 RESID 86 (A): H 8.320 8.320 8.135 0.185 RESID 87 (A): N 124.840 124.840 120.721 4.119 RESID 87 (A): HA 4.050 4.050 4.154 -0.104 RESID 87 (A): CA 55.320 55.320 54.174 1.146 RESID 87 (A): CB 18.150 18.150 18.642 -0.492 RESID 87 (A): H 8.770 8.770 8.113 0.657 RESID 88 (R): N 118.020 118.020 117.330 0.690 RESID 88 (R): HA 4.240 4.240 4.163 0.077 RESID 88 (R): CA 58.090 58.090 58.387 -0.297 RESID 88 (R): CB 30.440 30.440 30.602 -0.162 RESID 88 (R): H 8.010 8.010 7.757 0.253 RESID 89 (S): N 115.060 115.060 112.918 2.142 RESID 89 (S): HA 4.530 4.530 4.339 0.191 RESID 89 (S): CA 58.630 58.630 59.358 -0.728 RESID 89 (S): CB 64.370 64.370 63.200 1.170 RESID 89 (S): H 7.620 7.620 7.667 -0.047 RESID 90 (L): N 126.540 126.540 123.788 2.752 RESID 90 (L): HA 4.410 4.410 4.397 0.013 RESID 90 (L): CA 54.470 54.470 53.842 0.628 RESID 90 (L): CB 41.440 41.440 42.091 -0.651 RESID 90 (L): H 7.350 7.350 7.188 0.162 RESID 91 (P): HA 4.390 4.390 4.474 -0.084 RESID 91 (P): CA 63.280 63.280 62.471 0.809 RESID 91 (P): CB 32.510 32.510 32.384 0.126 RESID 92 (K): N 122.480 122.480 114.589 7.891 RESID 92 (K): HA 4.320 4.320 3.957 0.363 RESID 92 (K): CA 56.280 56.280 56.693 -0.413 RESID 92 (K): CB 33.350 33.350 30.786 2.564 RESID 92 (K): H 8.330 8.330 8.557 -0.227 RESID 93 (V): N 122.310 122.310 117.820 4.490 RESID 93 (V): HA 4.070 4.070 4.309 -0.239 RESID 93 (V): CA 63.130 63.130 59.401 3.729 RESID 93 (V): CB 33.230 33.230 34.860 -1.630 RESID 93 (V): H 8.060 8.060 7.793 0.267 RESID 94 (K): N 127.330 127.330 126.570 0.760 RESID 94 (K): HA 4.290 4.290 4.493 -0.203 RESID 94 (K): CA 56.530 56.530 56.145 0.385 RESID 94 (K): CB 33.470 33.470 32.285 1.185 RESID 94 (K): H 8.340 8.340 8.266 0.074 RESID 95 (A): N 127.620 127.620 122.319 5.301 RESID 95 (A): HA 4.270 4.270 4.374 -0.104 RESID 95 (A): CA 52.980 52.980 52.143 0.837 RESID 95 (A): CB 19.350 19.350 19.552 -0.202 RESID 95 (A): H 8.290 8.290 7.804 0.486 RESID 96 (L): N 123.670 123.670 121.683 1.987 RESID 96 (L): HA 4.300 4.300 4.093 0.207 RESID 96 (L): CA 56.530 56.530 55.244 1.286 RESID 96 (L): CB 42.650 42.650 42.311 0.339 RESID 96 (L): H 8.240 8.240 8.444 -0.204 RESID 97 (G): N 111.540 111.540 106.504 5.036 RESID 97 (G): CA 45.780 45.780 44.779 1.001 RESID 97 (G): H 8.400 8.400 8.011 0.389 RESID 98 (Y): N 122.570 122.570 116.350 6.220 RESID 98 (Y): HA 4.590 4.590 4.932 -0.342 RESID 98 (Y): CA 58.340 58.340 57.014 1.325 RESID 98 (Y): CB 39.150 39.150 40.130 -0.980 RESID 98 (Y): H 8.060 8.060 7.284 0.776 RESID 99 (D): N 124.880 124.880 124.117 0.763 RESID 99 (D): HA 4.560 4.560 4.653 -0.093 RESID 99 (D): CA 55.400 55.400 54.323 1.077 RESID 99 (D): CB 41.650 41.650 41.390 0.260 RESID 99 (D): H 8.350 8.350 8.939 -0.589 RESID 100 (G): N 110.340 110.340 110.299 0.041 RESID 100 (G): CA 45.610 45.610 44.562 1.048 RESID 100 (G): H 7.540 7.540 8.184 -0.644 N HA C CA CB H RESID 23 (S): -1.086 -0.367 ----- ----- ----- -0.626 RESID 26 (R): 3.225 -0.128 ----- 0.648 -0.688 -0.114 RESID 27 (T): 3.188 -0.194 ----- -0.158 0.717 0.564 RESID 28 (L): 4.162 -0.172 ----- 0.561 0.253 0.088 RESID 29 (E): 5.448 -0.174 ----- 1.469 1.217 -0.207 RESID 30 (Q): 2.685 0.270 ----- 0.089 2.082 -0.078 RESID 31 (S): 3.883 0.107 ----- 0.558 1.254 0.452 RESID 32 (V): 1.612 -0.267 ----- 0.276 0.398 0.043 RESID 33 (G): 2.898 ----- ----- 0.367 ----- 0.813 RESID 34 (E): 2.041 0.026 ----- 0.741 1.416 -0.182 RESID 35 (W): 4.332 -0.120 ----- 1.580 -0.758 0.240 RESID 36 (L): 4.039 -0.076 ----- -0.361 0.809 0.730 RESID 37 (E): 2.528 0.015 ----- -0.308 -0.347 -0.248 RESID 38 (S): 6.396 -0.006 ----- 1.143 0.116 -0.043 RESID 39 (I): 2.437 0.161 ----- 0.014 -0.241 -0.232 RESID 40 (G): 3.811 ----- ----- 1.926 ----- -0.250 RESID 41 (L): 1.663 0.259 ----- 0.157 0.494 -0.478 RESID 42 (Q): 2.308 0.030 ----- -0.075 -0.734 1.162 RESID 43 (Q): ----- 0.165 ----- -0.396 -0.342 ----- RESID 44 (Y): 0.777 0.289 ----- 1.123 0.389 -0.481 RESID 45 (E): 3.604 -0.237 ----- 1.666 0.890 0.134 RESID 46 (S): -0.515 -0.110 ----- 0.735 ----- 0.643 RESID 47 (K): 1.190 0.018 ----- 0.795 0.708 -0.458 RESID 48 (L): 2.624 -0.032 ----- 3.066 -1.755 0.290 RESID 49 (L): 0.553 -0.534 ----- 1.697 -0.752 0.688 RESID 50 (L): 0.722 0.067 ----- 0.060 0.041 -0.216 RESID 51 (N): 0.253 0.020 ----- 1.090 2.483 -0.393 RESID 52 (G): 0.766 ----- ----- -0.215 ----- 0.019 RESID 53 (F): 4.878 0.117 ----- 0.317 -1.746 0.701 RESID 54 (D): -3.014 0.029 ----- -1.483 0.983 -0.599 RESID 55 (D): 0.588 0.014 ----- ----- -1.163 -0.178 RESID 56 (V): ----- -0.413 ----- 1.103 0.026 0.547 RESID 57 (H): 5.681 -0.388 ----- ----- 0.731 -0.027 RESID 58 (F): 4.646 -0.340 ----- 1.273 -1.578 -0.149 RESID 59 (L): 1.598 -0.186 ----- 0.106 0.458 0.084 RESID 60 (G): 4.758 ----- ----- 1.399 ----- -0.308 RESID 61 (S): 0.787 0.276 ----- 1.258 0.202 -0.521 RESID 62 (N): ----- -0.078 ----- -0.927 -0.379 ----- RESID 63 (V): -1.366 0.119 ----- -1.464 0.129 -0.806 RESID 64 (M): 9.161 0.299 ----- -0.624 4.134 -0.325 RESID 65 (E): 5.350 0.221 ----- -0.866 1.266 0.921 RESID 66 (E): 4.744 -0.256 ----- 1.188 -0.228 0.473 RESID 67 (Q): 0.984 -0.329 ----- -0.264 1.202 0.469 RESID 68 (D): 0.051 0.013 ----- 0.640 0.869 -1.045 RESID 69 (L): -2.704 0.291 ----- -0.995 -0.230 -0.530 RESID 70 (R): 3.775 -0.074 ----- 0.706 0.200 -0.181 RESID 71 (D): 0.701 0.013 ----- 0.431 -0.420 0.071 RESID 72 (I): 0.331 0.226 ----- 1.136 0.766 -0.160 RESID 73 (G): 0.146 ----- ----- 1.323 ----- -0.010 RESID 74 (I): -1.596 0.501 ----- -1.132 -1.794 0.509 RESID 75 (S): ----- -0.697 ----- 1.661 -0.798 ----- RESID 76 (D): 2.842 0.164 ----- -1.415 0.755 -0.253 RESID 77 (P): ----- -0.269 ----- 0.041 2.272 ----- RESID 78 (Q): 4.424 -0.071 ----- 1.219 -0.657 -0.745 RESID 79 (H): 7.585 -0.272 ----- 0.691 0.688 0.176 RESID 80 (R): -2.531 -0.397 ----- 2.232 1.236 -0.265 RESID 81 (R): -0.513 -0.187 ----- 0.802 0.124 -0.387 RESID 82 (K): 1.770 -0.003 ----- -0.214 1.128 0.102 RESID 83 (L): 3.300 -0.251 ----- 1.251 1.438 0.609 RESID 84 (L): 2.489 -0.437 ----- 2.181 -0.406 0.599 RESID 85 (Q): -0.779 -0.194 ----- 0.151 -0.255 0.073 RESID 86 (A): 3.126 -0.143 ----- 0.924 0.262 0.185 RESID 87 (A): 4.119 -0.104 ----- 1.146 -0.492 0.657 RESID 88 (R): 0.690 0.077 ----- -0.297 -0.162 0.253 RESID 89 (S): 2.142 0.191 ----- -0.728 1.170 -0.047 RESID 90 (L): 2.752 0.013 ----- 0.628 -0.651 0.162 RESID 91 (P): ----- -0.084 ----- 0.809 0.126 ----- RESID 92 (K): 7.891 0.363 ----- -0.413 2.564 -0.227 RESID 93 (V): 4.490 -0.239 ----- 3.729 -1.630 0.267 RESID 94 (K): 0.760 -0.203 ----- 0.385 1.185 0.074 RESID 95 (A): 5.301 -0.104 ----- 0.837 -0.202 0.486 RESID 96 (L): 1.987 0.207 ----- 1.286 0.339 -0.204 RESID 97 (G): 5.036 ----- ----- 1.001 ----- 0.389 RESID 98 (Y): 6.220 -0.342 ----- 1.325 -0.980 0.776 RESID 99 (D): 0.763 -0.093 ----- 1.077 0.260 -0.589 RESID 100 (G): 0.041 ----- ----- 1.048 ----- -0.644 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 70 Average Difference: -2.414 +/- 2.526 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 84 Average Difference: 0.021 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 74 Average Difference: -0.603 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 68 Average Difference: -0.283 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 71 Average Difference: -0.032 +/- 0.463 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.449 0.061 RESID 22 (I): CA 63.400 63.400 61.821 1.579 RESID 22 (I): CB 39.150 39.150 39.186 -0.036 RESID 23 (S): N 120.770 120.770 121.024 -0.254 RESID 23 (S): HA 4.170 4.170 4.550 -0.380 RESID 23 (S): H 8.370 8.370 8.874 -0.504 RESID 26 (R): N 123.960 123.960 118.673 5.287 RESID 26 (R): HA 4.420 4.420 4.484 -0.064 RESID 26 (R): CA 56.400 56.400 56.174 0.226 RESID 26 (R): CB 30.220 30.220 31.108 -0.888 RESID 26 (R): H 8.160 8.160 8.434 -0.274 RESID 27 (T): N 117.400 117.400 110.501 6.899 RESID 27 (T): HA 4.240 4.240 4.555 -0.315 RESID 27 (T): CA 61.710 61.710 60.619 1.091 RESID 27 (T): CB 70.280 70.280 71.295 -1.015 RESID 27 (T): H 8.150 8.150 7.648 0.502 RESID 28 (L): N 125.240 125.240 120.494 4.746 RESID 28 (L): HA 4.300 4.300 4.502 -0.202 RESID 28 (L): CA 55.800 55.800 55.349 0.451 RESID 28 (L): CB 42.650 42.650 43.199 -0.549 RESID 28 (L): H 8.230 8.230 8.094 0.136 RESID 29 (E): N 123.420 123.420 119.185 4.235 RESID 29 (E): HA 4.300 4.300 4.064 0.236 RESID 29 (E): CA 57.130 57.130 57.018 0.112 RESID 29 (E): CB 30.340 30.340 28.893 1.447 RESID 29 (E): H 8.360 8.360 8.277 0.083 RESID 30 (Q): N 122.830 122.830 116.662 6.168 RESID 30 (Q): HA 4.540 4.540 4.302 0.238 RESID 30 (Q): CA 55.920 55.920 56.158 -0.238 RESID 30 (Q): CB 31.300 31.300 29.453 1.847 RESID 30 (Q): H 8.090 8.090 7.922 0.168 RESID 31 (S): N 120.590 120.590 117.099 3.491 RESID 31 (S): HA 4.700 4.700 4.562 0.138 RESID 31 (S): CA 57.610 57.610 56.674 0.936 RESID 31 (S): CB 65.900 65.900 64.644 1.256 RESID 31 (S): H 8.760 8.760 8.323 0.437 RESID 32 (V): N 124.160 124.160 122.556 1.604 RESID 32 (V): HA 3.770 3.770 4.075 -0.305 RESID 32 (V): CA 67.630 67.630 67.215 0.415 RESID 32 (V): CB 32.270 32.270 31.896 0.374 RESID 32 (V): H 9.030 9.030 9.015 0.015 RESID 33 (G): N 110.070 110.070 107.086 2.984 RESID 33 (G): CA 48.200 48.200 47.656 0.545 RESID 33 (G): H 9.020 9.020 8.392 0.628 RESID 34 (E): N 124.850 124.850 123.195 1.655 RESID 34 (E): HA 4.080 4.080 4.113 -0.033 RESID 34 (E): CA 59.420 59.420 59.153 0.267 RESID 34 (E): CB 30.340 30.340 29.050 1.290 RESID 34 (E): H 7.960 7.960 8.546 -0.586 RESID 35 (W): N 125.670 125.670 120.684 4.986 RESID 35 (W): HA 4.240 4.240 4.303 -0.063 RESID 35 (W): CA 61.710 61.710 60.408 1.302 RESID 35 (W): CB 28.280 28.280 29.157 -0.877 RESID 35 (W): H 8.580 8.580 8.328 0.252 RESID 36 (L): N 121.440 121.440 118.640 2.800 RESID 36 (L): HA 3.350 3.350 3.409 -0.059 RESID 36 (L): CA 57.370 57.370 57.795 -0.425 RESID 36 (L): CB 41.920 41.920 41.247 0.673 RESID 36 (L): H 9.130 9.130 8.421 0.709 RESID 37 (E): N 122.290 122.290 119.749 2.541 RESID 37 (E): HA 4.010 4.010 4.005 0.005 RESID 37 (E): CA 59.060 59.060 59.289 -0.229 RESID 37 (E): CB 29.060 29.060 29.201 -0.141 RESID 37 (E): H 8.250 8.250 8.463 -0.213 RESID 38 (S): N 118.850 118.850 113.045 5.805 RESID 38 (S): HA 4.280 4.280 4.323 -0.043 RESID 38 (S): CA 61.820 61.820 60.666 1.154 RESID 38 (S): CB 63.650 63.650 63.437 0.214 RESID 38 (S): H 7.850 7.850 7.772 0.078 RESID 39 (I): N 115.190 115.190 113.502 1.688 RESID 39 (I): HA 4.510 4.510 4.480 0.030 RESID 39 (I): CA 60.990 60.990 60.708 0.282 RESID 39 (I): CB 38.660 38.660 39.417 -0.757 RESID 39 (I): H 6.940 6.940 7.209 -0.269 RESID 40 (G): N 112.250 112.250 108.344 3.906 RESID 40 (G): CA 47.180 47.180 45.239 1.940 RESID 40 (G): H 7.630 7.630 7.944 -0.314 RESID 41 (L): N 121.470 121.470 120.209 1.261 RESID 41 (L): HA 4.770 4.770 4.513 0.257 RESID 41 (L): CA 53.630 53.630 53.308 0.322 RESID 41 (L): CB 43.130 43.130 42.414 0.716 RESID 41 (L): H 7.810 7.810 8.274 -0.464 RESID 42 (Q): N 122.310 122.310 119.945 2.365 RESID 42 (Q): HA 3.890 3.890 3.862 0.028 RESID 42 (Q): CA 59.410 59.410 59.427 -0.017 RESID 42 (Q): CB 27.560 27.560 28.256 -0.697 RESID 42 (Q): H 9.070 9.070 7.916 1.154 RESID 43 (Q): HA 4.240 4.240 4.046 0.194 RESID 43 (Q): CA 58.000 58.000 58.284 -0.284 RESID 43 (Q): CB 27.320 27.320 27.756 -0.436 RESID 44 (Y): N 121.180 121.180 120.039 1.141 RESID 44 (Y): HA 4.790 4.790 4.530 0.260 RESID 44 (Y): CA 58.580 58.580 57.548 1.032 RESID 44 (Y): CB 38.300 38.300 38.228 0.072 RESID 44 (Y): H 7.640 7.640 8.002 -0.362 RESID 45 (E): N 124.810 124.810 120.734 4.076 RESID 45 (E): HA 3.610 3.610 3.872 -0.262 RESID 45 (E): CA 61.590 61.590 60.066 1.524 RESID 45 (E): CB 30.090 30.090 29.269 0.821 RESID 45 (E): H 7.850 7.850 7.664 0.186 RESID 46 (S): N 114.660 114.660 114.896 -0.236 RESID 46 (S): HA 4.000 4.000 4.163 -0.163 RESID 46 (S): CA 62.920 62.920 61.041 1.879 RESID 46 (S): H 8.790 8.790 8.171 0.619 RESID 47 (K): N 122.810 122.810 121.529 1.281 RESID 47 (K): HA 4.120 4.120 4.181 -0.061 RESID 47 (K): CA 59.560 59.560 58.751 0.809 RESID 47 (K): CB 32.950 32.950 32.354 0.596 RESID 47 (K): H 7.810 7.810 7.815 -0.005 RESID 48 (L): N 121.420 121.420 119.134 2.286 RESID 48 (L): HA 4.210 4.210 4.291 -0.081 RESID 48 (L): CA 59.420 59.420 56.567 2.853 RESID 48 (L): CB 40.350 40.350 41.783 -1.433 RESID 48 (L): H 8.010 8.010 7.406 0.604 RESID 49 (L): N 121.260 121.260 120.926 0.334 RESID 49 (L): HA 3.890 3.890 4.384 -0.494 RESID 49 (L): CA 59.060 59.060 57.541 1.519 RESID 49 (L): CB 41.920 41.920 42.526 -0.607 RESID 49 (L): H 8.520 8.520 7.657 0.863 RESID 50 (L): N 121.260 121.260 120.497 0.763 RESID 50 (L): HA 4.220 4.220 4.081 0.139 RESID 50 (L): CA 57.010 57.010 57.257 -0.247 RESID 50 (L): CB 42.160 42.160 41.940 0.220 RESID 50 (L): H 8.530 8.530 8.551 -0.021 RESID 51 (N): N 116.660 116.660 115.819 0.841 RESID 51 (N): HA 4.840 4.840 4.815 0.025 RESID 51 (N): CA 54.110 54.110 53.223 0.887 RESID 51 (N): CB 40.960 40.960 38.865 2.095 RESID 51 (N): H 7.280 7.280 7.689 -0.409 RESID 52 (G): N 107.530 107.530 107.646 -0.116 RESID 52 (G): CA 46.130 46.130 46.335 -0.205 RESID 52 (G): H 7.720 7.720 7.766 -0.046 RESID 53 (F): N 123.430 123.430 118.643 4.787 RESID 53 (F): HA 4.800 4.800 4.612 0.188 RESID 53 (F): CA 56.650 56.650 56.502 0.148 RESID 53 (F): CB 38.100 38.100 39.670 -1.571 RESID 53 (F): H 8.210 8.210 7.533 0.677 RESID 54 (D): N 117.170 117.170 119.369 -2.199 RESID 54 (D): HA 4.570 4.570 4.479 0.091 RESID 54 (D): CA 53.990 53.990 55.620 -1.630 RESID 54 (D): CB 41.800 41.800 40.867 0.933 RESID 54 (D): H 7.720 7.720 8.229 -0.509 RESID 55 (D): N 121.390 121.390 121.207 0.183 RESID 55 (D): HA 4.660 4.660 4.553 0.107 RESID 55 (D): CB 39.270 39.270 40.000 -0.730 RESID 55 (D): H 7.830 7.830 8.059 -0.229 RESID 56 (V): HA 3.410 3.410 3.621 -0.211 RESID 56 (V): CA 66.060 66.060 64.933 1.127 RESID 56 (V): CB 31.780 31.780 31.815 -0.035 RESID 56 (V): H 8.800 8.800 8.019 0.781 RESID 57 (H): N 121.390 121.390 116.271 5.119 RESID 57 (H): HA 4.200 4.200 4.540 -0.340 RESID 57 (H): CB 29.130 29.130 29.326 -0.196 RESID 57 (H): H 8.390 8.390 8.294 0.096 RESID 58 (F): N 121.980 121.980 118.931 3.049 RESID 58 (F): HA 4.360 4.360 4.575 -0.215 RESID 58 (F): CA 60.150 60.150 59.615 0.535 RESID 58 (F): CB 39.870 39.870 40.923 -1.053 RESID 58 (F): H 7.930 7.930 8.174 -0.244 RESID 59 (L): N 121.800 121.800 117.858 3.942 RESID 59 (L): HA 4.040 4.040 4.350 -0.310 RESID 59 (L): CA 57.730 57.730 58.025 -0.295 RESID 59 (L): CB 41.920 41.920 41.170 0.750 RESID 59 (L): H 7.730 7.730 7.684 0.046 RESID 60 (G): N 106.180 106.180 103.431 2.749 RESID 60 (G): CA 46.100 46.100 44.822 1.278 RESID 60 (G): H 7.800 7.800 8.303 -0.503 RESID 61 (S): N 116.150 116.150 114.423 1.727 RESID 61 (S): HA 4.770 4.770 4.519 0.251 RESID 61 (S): CA 59.370 59.370 58.952 0.418 RESID 61 (S): CB 64.450 64.450 64.589 -0.139 RESID 61 (S): H 7.610 7.610 7.973 -0.363 RESID 62 (N): HA 4.670 4.670 4.883 -0.213 RESID 62 (N): CA 53.870 53.870 53.275 0.595 RESID 62 (N): CB 39.150 39.150 39.468 -0.318 RESID 63 (V): N 120.030 120.030 120.780 -0.750 RESID 63 (V): HA 4.090 4.090 3.942 0.148 RESID 63 (V): CA 62.680 62.680 64.330 -1.650 RESID 63 (V): CB 32.870 32.870 32.088 0.782 RESID 63 (V): H 7.770 7.770 8.502 -0.732 RESID 64 (M): N 125.400 125.400 116.455 8.945 RESID 64 (M): HA 4.460 4.460 4.073 0.387 RESID 64 (M): CA 55.610 55.610 55.864 -0.254 RESID 64 (M): CB 34.400 34.400 30.375 4.026 RESID 64 (M): H 7.900 7.900 8.122 -0.222 RESID 65 (E): N 124.210 124.210 118.401 5.809 RESID 65 (E): HA 4.680 4.680 4.416 0.264 RESID 65 (E): CA 54.720 54.720 55.513 -0.792 RESID 65 (E): CB 33.000 33.000 31.600 1.400 RESID 65 (E): H 8.810 8.810 7.915 0.895 RESID 66 (E): N 125.500 125.500 121.763 3.737 RESID 66 (E): HA 3.660 3.660 3.782 -0.122 RESID 66 (E): CA 61.620 61.620 60.044 1.576 RESID 66 (E): CB 29.250 29.250 29.093 0.157 RESID 66 (E): H 9.290 9.290 8.860 0.430 RESID 67 (Q): N 119.780 119.780 118.916 0.864 RESID 67 (Q): HA 3.740 3.740 4.032 -0.292 RESID 67 (Q): CA 59.060 59.060 59.344 -0.284 RESID 67 (Q): CB 29.080 29.080 28.193 0.887 RESID 67 (Q): H 9.090 9.090 8.525 0.565 RESID 68 (D): N 119.450 119.450 120.231 -0.781 RESID 68 (D): HA 4.460 4.460 4.466 -0.006 RESID 68 (D): CA 57.800 57.800 56.985 0.815 RESID 68 (D): CB 41.390 41.390 40.772 0.618 RESID 68 (D): H 7.400 7.400 7.754 -0.354 RESID 69 (L): N 116.950 116.950 118.837 -1.887 RESID 69 (L): HA 4.140 4.140 3.991 0.149 RESID 69 (L): CA 56.530 56.530 56.688 -0.158 RESID 69 (L): CB 41.560 41.560 41.570 -0.010 RESID 69 (L): H 7.180 7.180 7.686 -0.506 RESID 70 (R): N 123.140 123.140 119.774 3.366 RESID 70 (R): HA 3.920 3.920 4.072 -0.152 RESID 70 (R): CA 59.780 59.780 58.951 0.829 RESID 70 (R): CB 30.220 30.220 30.204 0.016 RESID 70 (R): H 7.990 7.990 8.161 -0.171 RESID 71 (D): N 121.960 121.960 118.369 3.591 RESID 71 (D): HA 4.450 4.450 4.447 0.003 RESID 71 (D): CA 57.360 57.360 56.808 0.552 RESID 71 (D): CB 40.550 40.550 40.909 -0.359 RESID 71 (D): H 8.460 8.460 8.206 0.254 RESID 72 (I): N 112.900 112.900 112.564 0.336 RESID 72 (I): HA 4.490 4.490 4.150 0.340 RESID 72 (I): CA 61.960 61.960 62.232 -0.272 RESID 72 (I): CB 38.300 38.300 38.496 -0.196 RESID 72 (I): H 7.180 7.180 7.362 -0.182 RESID 73 (G): N 108.400 108.400 107.132 1.268 RESID 73 (G): CA 46.150 46.150 44.813 1.337 RESID 73 (G): H 7.650 7.650 7.314 0.336 RESID 74 (I): N 123.110 123.110 124.842 -1.732 RESID 74 (I): HA 4.130 4.130 3.183 0.947 RESID 74 (I): CA 61.230 61.230 61.875 -0.645 RESID 74 (I): CB 34.440 34.440 36.606 -2.166 RESID 74 (I): H 7.860 7.860 7.624 0.236 RESID 75 (S): HA 3.820 3.820 4.608 -0.788 RESID 75 (S): CA 59.540 59.540 56.679 2.861 RESID 75 (S): CB 63.630 63.630 64.047 -0.417 RESID 76 (D): N 127.640 127.640 123.666 3.974 RESID 76 (D): HA 4.800 4.800 4.877 -0.077 RESID 76 (D): CA 52.300 52.300 51.939 0.361 RESID 76 (D): CB 42.040 42.040 42.441 -0.401 RESID 76 (D): H 8.000 8.000 8.011 -0.011 RESID 77 (P): HA 3.990 3.990 4.300 -0.310 RESID 77 (P): CA 65.580 65.580 65.391 0.189 RESID 77 (P): CB 34.440 34.440 32.036 2.404 RESID 78 (Q): N 120.390 120.390 116.158 4.232 RESID 78 (Q): HA 4.150 4.150 4.128 0.022 RESID 78 (Q): CA 59.180 59.180 58.083 1.097 RESID 78 (Q): CB 27.800 27.800 27.820 -0.020 RESID 78 (Q): H 8.200 8.200 8.849 -0.649 RESID 79 (H): N 123.160 123.160 116.246 6.914 RESID 79 (H): HA 4.400 4.400 4.622 -0.222 RESID 79 (H): CA 57.490 57.490 56.794 0.696 RESID 79 (H): CB 31.180 31.180 30.541 0.639 RESID 79 (H): H 8.060 8.060 7.855 0.205 RESID 80 (R): N 118.250 118.250 120.495 -2.245 RESID 80 (R): HA 3.760 3.760 4.089 -0.329 RESID 80 (R): CA 61.840 61.840 59.981 1.859 RESID 80 (R): CB 31.780 31.780 30.442 1.338 RESID 80 (R): H 8.060 8.060 8.523 -0.463 RESID 81 (R): N 118.850 118.850 119.035 -0.185 RESID 81 (R): HA 3.930 3.930 4.060 -0.130 RESID 81 (R): CA 60.270 60.270 59.232 1.038 RESID 81 (R): CB 30.220 30.220 30.137 0.083 RESID 81 (R): H 7.700 7.700 8.243 -0.543 RESID 82 (K): N 121.700 121.700 119.926 1.774 RESID 82 (K): HA 4.050 4.050 4.064 -0.014 RESID 82 (K): CA 59.660 59.660 59.661 -0.001 RESID 82 (K): CB 33.110 33.110 31.965 1.145 RESID 82 (K): H 8.030 8.030 7.735 0.295 RESID 83 (L): N 122.310 122.310 120.203 2.107 RESID 83 (L): HA 3.810 3.810 3.972 -0.162 RESID 83 (L): CA 58.460 58.460 57.877 0.583 RESID 83 (L): CB 42.650 42.650 41.857 0.793 RESID 83 (L): H 8.130 8.130 7.710 0.420 RESID 84 (L): N 119.760 119.760 118.109 1.651 RESID 84 (L): HA 3.970 3.970 4.150 -0.180 RESID 84 (L): CA 58.340 58.340 57.367 0.973 RESID 84 (L): CB 42.040 42.040 41.496 0.544 RESID 84 (L): H 8.030 8.030 7.589 0.441 RESID 85 (Q): N 119.520 119.520 119.614 -0.094 RESID 85 (Q): HA 4.000 4.000 4.168 -0.168 RESID 85 (Q): CA 59.000 59.000 58.796 0.204 RESID 85 (Q): CB 28.890 28.890 28.529 0.361 RESID 85 (Q): H 8.340 8.340 7.521 0.819 RESID 86 (A): N 124.280 124.280 120.758 3.522 RESID 86 (A): HA 4.290 4.290 4.424 -0.134 RESID 86 (A): CA 55.200 55.200 53.900 1.300 RESID 86 (A): CB 19.350 19.350 18.684 0.666 RESID 86 (A): H 8.320 8.320 8.249 0.071 RESID 87 (A): N 124.840 124.840 121.630 3.210 RESID 87 (A): HA 4.050 4.050 4.181 -0.131 RESID 87 (A): CA 55.320 55.320 54.108 1.212 RESID 87 (A): CB 18.150 18.150 19.201 -1.051 RESID 87 (A): H 8.770 8.770 7.711 1.059 RESID 88 (R): N 118.020 118.020 116.815 1.205 RESID 88 (R): HA 4.240 4.240 4.162 0.078 RESID 88 (R): CA 58.090 58.090 58.156 -0.066 RESID 88 (R): CB 30.440 30.440 30.108 0.332 RESID 88 (R): H 8.010 8.010 7.794 0.216 RESID 89 (S): N 115.060 115.060 113.409 1.651 RESID 89 (S): HA 4.530 4.530 4.312 0.218 RESID 89 (S): CA 58.630 58.630 59.336 -0.706 RESID 89 (S): CB 64.370 64.370 63.534 0.836 RESID 89 (S): H 7.620 7.620 7.762 -0.142 RESID 90 (L): N 126.540 126.540 123.566 2.974 RESID 90 (L): HA 4.410 4.410 4.315 0.095 RESID 90 (L): CA 54.470 54.470 54.499 -0.029 RESID 90 (L): CB 41.440 41.440 41.502 -0.062 RESID 90 (L): H 7.350 7.350 7.211 0.139 RESID 91 (P): HA 4.390 4.390 4.522 -0.132 RESID 91 (P): CA 63.280 63.280 62.331 0.949 RESID 91 (P): CB 32.510 32.510 32.197 0.313 RESID 92 (K): N 122.480 122.480 119.448 3.032 RESID 92 (K): HA 4.320 4.320 4.503 -0.183 RESID 92 (K): CA 56.280 56.280 55.479 0.801 RESID 92 (K): CB 33.350 33.350 33.195 0.155 RESID 92 (K): H 8.330 8.330 8.170 0.160 RESID 93 (V): N 122.310 122.310 121.289 1.021 RESID 93 (V): HA 4.070 4.070 4.227 -0.157 RESID 93 (V): CA 63.130 63.130 61.785 1.345 RESID 93 (V): CB 33.230 33.230 34.023 -0.793 RESID 93 (V): H 8.060 8.060 8.424 -0.364 RESID 94 (K): N 127.330 127.330 128.018 -0.688 RESID 94 (K): HA 4.290 4.290 4.346 -0.056 RESID 94 (K): CA 56.530 56.530 55.687 0.843 RESID 94 (K): CB 33.470 33.470 29.959 3.511 RESID 94 (K): H 8.340 8.340 8.688 -0.348 RESID 95 (A): N 127.620 127.620 124.431 3.189 RESID 95 (A): HA 4.270 4.270 4.382 -0.112 RESID 95 (A): CA 52.980 52.980 52.470 0.510 RESID 95 (A): CB 19.350 19.350 18.876 0.474 RESID 95 (A): H 8.290 8.290 7.945 0.345 RESID 96 (L): N 123.670 123.670 120.383 3.287 RESID 96 (L): HA 4.300 4.300 4.650 -0.350 RESID 96 (L): CA 56.530 56.530 54.508 2.022 RESID 96 (L): CB 42.650 42.650 41.611 1.039 RESID 96 (L): H 8.240 8.240 8.217 0.023 RESID 97 (G): N 111.540 111.540 108.337 3.203 RESID 97 (G): CA 45.780 45.780 44.708 1.072 RESID 97 (G): H 8.400 8.400 8.056 0.344 RESID 98 (Y): N 122.570 122.570 119.788 2.782 RESID 98 (Y): HA 4.590 4.590 4.526 0.064 RESID 98 (Y): CA 58.340 58.340 59.550 -1.210 RESID 98 (Y): CB 39.150 39.150 38.262 0.888 RESID 98 (Y): H 8.060 8.060 8.174 -0.114 RESID 99 (D): N 124.880 124.880 118.808 6.072 RESID 99 (D): HA 4.560 4.560 4.347 0.213 RESID 99 (D): CA 55.400 55.400 56.043 -0.643 RESID 99 (D): CB 41.650 41.650 40.490 1.160 RESID 99 (D): H 8.350 8.350 8.294 0.056 RESID 100 (G): N 110.340 110.340 109.281 1.059 RESID 100 (G): CA 45.610 45.610 45.555 0.055 RESID 100 (G): H 7.540 7.540 8.317 -0.777 N HA C CA CB H RESID 23 (S): -0.254 -0.380 ----- ----- ----- -0.504 RESID 26 (R): 5.287 -0.064 ----- 0.226 -0.888 -0.274 RESID 27 (T): 6.899 -0.315 ----- 1.091 -1.015 0.502 RESID 28 (L): 4.746 -0.202 ----- 0.451 -0.549 0.136 RESID 29 (E): 4.235 0.236 ----- 0.112 1.447 0.083 RESID 30 (Q): 6.168 0.238 ----- -0.238 1.847 0.168 RESID 31 (S): 3.491 0.138 ----- 0.936 1.256 0.437 RESID 32 (V): 1.604 -0.305 ----- 0.415 0.374 0.015 RESID 33 (G): 2.984 ----- ----- 0.545 ----- 0.628 RESID 34 (E): 1.655 -0.033 ----- 0.267 1.290 -0.586 RESID 35 (W): 4.986 -0.063 ----- 1.302 -0.877 0.252 RESID 36 (L): 2.800 -0.059 ----- -0.425 0.673 0.709 RESID 37 (E): 2.541 0.005 ----- -0.229 -0.141 -0.213 RESID 38 (S): 5.805 -0.043 ----- 1.154 0.214 0.078 RESID 39 (I): 1.688 0.030 ----- 0.282 -0.757 -0.269 RESID 40 (G): 3.906 ----- ----- 1.940 ----- -0.314 RESID 41 (L): 1.261 0.257 ----- 0.322 0.716 -0.464 RESID 42 (Q): 2.365 0.028 ----- -0.017 -0.697 1.154 RESID 43 (Q): ----- 0.194 ----- -0.284 -0.436 ----- RESID 44 (Y): 1.141 0.260 ----- 1.032 0.072 -0.362 RESID 45 (E): 4.076 -0.262 ----- 1.524 0.821 0.186 RESID 46 (S): -0.236 -0.163 ----- 1.879 ----- 0.619 RESID 47 (K): 1.281 -0.061 ----- 0.809 0.596 -0.005 RESID 48 (L): 2.286 -0.081 ----- 2.853 -1.433 0.604 RESID 49 (L): 0.334 -0.494 ----- 1.519 -0.607 0.863 RESID 50 (L): 0.763 0.139 ----- -0.247 0.220 -0.021 RESID 51 (N): 0.841 0.025 ----- 0.887 2.095 -0.409 RESID 52 (G): -0.116 ----- ----- -0.205 ----- -0.046 RESID 53 (F): 4.787 0.188 ----- 0.148 -1.571 0.677 RESID 54 (D): -2.199 0.091 ----- -1.630 0.933 -0.509 RESID 55 (D): 0.183 0.107 ----- ----- -0.730 -0.229 RESID 56 (V): ----- -0.211 ----- 1.127 -0.035 0.781 RESID 57 (H): 5.119 -0.340 ----- ----- -0.196 0.096 RESID 58 (F): 3.049 -0.215 ----- 0.535 -1.053 -0.244 RESID 59 (L): 3.942 -0.310 ----- -0.295 0.750 0.046 RESID 60 (G): 2.749 ----- ----- 1.278 ----- -0.503 RESID 61 (S): 1.727 0.251 ----- 0.418 -0.139 -0.363 RESID 62 (N): ----- -0.213 ----- 0.595 -0.318 ----- RESID 63 (V): -0.750 0.148 ----- -1.650 0.782 -0.732 RESID 64 (M): 8.945 0.387 ----- -0.254 4.026 -0.222 RESID 65 (E): 5.809 0.264 ----- -0.792 1.400 0.895 RESID 66 (E): 3.737 -0.122 ----- 1.576 0.157 0.430 RESID 67 (Q): 0.864 -0.292 ----- -0.284 0.887 0.565 RESID 68 (D): -0.781 -0.006 ----- 0.815 0.618 -0.354 RESID 69 (L): -1.887 0.149 ----- -0.158 -0.010 -0.506 RESID 70 (R): 3.366 -0.152 ----- 0.829 0.016 -0.171 RESID 71 (D): 3.591 0.003 ----- 0.552 -0.359 0.254 RESID 72 (I): 0.336 0.340 ----- -0.272 -0.196 -0.182 RESID 73 (G): 1.268 ----- ----- 1.337 ----- 0.336 RESID 74 (I): -1.732 0.947 ----- -0.645 -2.166 0.236 RESID 75 (S): ----- -0.788 ----- 2.861 -0.417 ----- RESID 76 (D): 3.974 -0.077 ----- 0.361 -0.401 -0.011 RESID 77 (P): ----- -0.310 ----- 0.189 2.404 ----- RESID 78 (Q): 4.232 0.022 ----- 1.097 -0.020 -0.649 RESID 79 (H): 6.914 -0.222 ----- 0.696 0.639 0.205 RESID 80 (R): -2.245 -0.329 ----- 1.859 1.338 -0.463 RESID 81 (R): -0.185 -0.130 ----- 1.038 0.083 -0.543 RESID 82 (K): 1.774 -0.014 ----- -0.001 1.145 0.295 RESID 83 (L): 2.107 -0.162 ----- 0.583 0.793 0.420 RESID 84 (L): 1.651 -0.180 ----- 0.973 0.544 0.441 RESID 85 (Q): -0.094 -0.168 ----- 0.204 0.361 0.819 RESID 86 (A): 3.522 -0.134 ----- 1.300 0.666 0.071 RESID 87 (A): 3.210 -0.131 ----- 1.212 -1.051 1.059 RESID 88 (R): 1.205 0.078 ----- -0.066 0.332 0.216 RESID 89 (S): 1.651 0.218 ----- -0.706 0.836 -0.142 RESID 90 (L): 2.974 0.095 ----- -0.029 -0.062 0.139 RESID 91 (P): ----- -0.132 ----- 0.949 0.313 ----- RESID 92 (K): 3.032 -0.183 ----- 0.801 0.155 0.160 RESID 93 (V): 1.021 -0.157 ----- 1.345 -0.793 -0.364 RESID 94 (K): -0.688 -0.056 ----- 0.843 3.511 -0.348 RESID 95 (A): 3.189 -0.112 ----- 0.510 0.474 0.345 RESID 96 (L): 3.287 -0.350 ----- 2.022 1.039 0.023 RESID 97 (G): 3.203 ----- ----- 1.072 ----- 0.344 RESID 98 (Y): 2.782 0.064 ----- -1.210 0.888 -0.114 RESID 99 (D): 6.072 0.213 ----- -0.643 1.160 0.056 RESID 100 (G): 1.059 ----- ----- 0.055 ----- -0.777 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 70 Average Difference: -2.404 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 84 Average Difference: 0.014 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 74 Average Difference: -0.541 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 68 Average Difference: -0.308 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 71 Average Difference: -0.063 +/- 0.452 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.455 0.055 RESID 22 (I): CA 63.400 63.400 61.439 1.961 RESID 22 (I): CB 39.150 39.150 38.813 0.337 RESID 23 (S): N 120.770 120.770 116.232 4.538 RESID 23 (S): HA 4.170 4.170 4.710 -0.540 RESID 23 (S): H 8.370 8.370 7.847 0.523 RESID 26 (R): N 123.960 123.960 123.454 0.506 RESID 26 (R): HA 4.420 4.420 4.624 -0.204 RESID 26 (R): CA 56.400 56.400 55.878 0.522 RESID 26 (R): CB 30.220 30.220 31.502 -1.282 RESID 26 (R): H 8.160 8.160 8.886 -0.726 RESID 27 (T): N 117.400 117.400 113.355 4.045 RESID 27 (T): HA 4.240 4.240 4.653 -0.413 RESID 27 (T): CA 61.710 61.710 61.984 -0.274 RESID 27 (T): CB 70.280 70.280 71.178 -0.898 RESID 27 (T): H 8.150 8.150 7.856 0.294 RESID 28 (L): N 125.240 125.240 120.540 4.700 RESID 28 (L): HA 4.300 4.300 4.381 -0.081 RESID 28 (L): CA 55.800 55.800 54.962 0.838 RESID 28 (L): CB 42.650 42.650 45.118 -2.468 RESID 28 (L): H 8.230 8.230 8.007 0.223 RESID 29 (E): N 123.420 123.420 119.917 3.503 RESID 29 (E): HA 4.300 4.300 4.193 0.107 RESID 29 (E): CA 57.130 57.130 57.158 -0.028 RESID 29 (E): CB 30.340 30.340 29.304 1.036 RESID 29 (E): H 8.360 8.360 8.414 -0.054 RESID 30 (Q): N 122.830 122.830 117.111 5.719 RESID 30 (Q): HA 4.540 4.540 4.641 -0.101 RESID 30 (Q): CA 55.920 55.920 54.709 1.210 RESID 30 (Q): CB 31.300 31.300 30.008 1.292 RESID 30 (Q): H 8.090 8.090 7.896 0.194 RESID 31 (S): N 120.590 120.590 118.543 2.047 RESID 31 (S): HA 4.700 4.700 4.488 0.212 RESID 31 (S): CA 57.610 57.610 57.567 0.043 RESID 31 (S): CB 65.900 65.900 64.259 1.641 RESID 31 (S): H 8.760 8.760 8.662 0.098 RESID 32 (V): N 124.160 124.160 122.235 1.925 RESID 32 (V): HA 3.770 3.770 4.045 -0.275 RESID 32 (V): CA 67.630 67.630 67.190 0.440 RESID 32 (V): CB 32.270 32.270 31.904 0.366 RESID 32 (V): H 9.030 9.030 8.941 0.089 RESID 33 (G): N 110.070 110.070 107.203 2.867 RESID 33 (G): CA 48.200 48.200 47.876 0.324 RESID 33 (G): H 9.020 9.020 8.223 0.797 RESID 34 (E): N 124.850 124.850 123.317 1.533 RESID 34 (E): HA 4.080 4.080 4.064 0.016 RESID 34 (E): CA 59.420 59.420 58.949 0.471 RESID 34 (E): CB 30.340 30.340 28.892 1.448 RESID 34 (E): H 7.960 7.960 8.383 -0.423 RESID 35 (W): N 125.670 125.670 121.300 4.370 RESID 35 (W): HA 4.240 4.240 4.382 -0.142 RESID 35 (W): CA 61.710 61.710 60.001 1.710 RESID 35 (W): CB 28.280 28.280 29.017 -0.737 RESID 35 (W): H 8.580 8.580 8.349 0.231 RESID 36 (L): N 121.440 121.440 118.620 2.820 RESID 36 (L): HA 3.350 3.350 3.415 -0.065 RESID 36 (L): CA 57.370 57.370 57.819 -0.449 RESID 36 (L): CB 41.920 41.920 41.245 0.675 RESID 36 (L): H 9.130 9.130 8.522 0.608 RESID 37 (E): N 122.290 122.290 119.493 2.797 RESID 37 (E): HA 4.010 4.010 3.995 0.015 RESID 37 (E): CA 59.060 59.060 59.300 -0.240 RESID 37 (E): CB 29.060 29.060 29.286 -0.226 RESID 37 (E): H 8.250 8.250 8.468 -0.218 RESID 38 (S): N 118.850 118.850 112.730 6.120 RESID 38 (S): HA 4.280 4.280 4.297 -0.017 RESID 38 (S): CA 61.820 61.820 60.513 1.308 RESID 38 (S): CB 63.650 63.650 63.351 0.299 RESID 38 (S): H 7.850 7.850 7.897 -0.047 RESID 39 (I): N 115.190 115.190 112.080 3.110 RESID 39 (I): HA 4.510 4.510 4.418 0.092 RESID 39 (I): CA 60.990 60.990 61.090 -0.100 RESID 39 (I): CB 38.660 38.660 39.450 -0.790 RESID 39 (I): H 6.940 6.940 7.177 -0.237 RESID 40 (G): N 112.250 112.250 108.545 3.705 RESID 40 (G): CA 47.180 47.180 45.445 1.735 RESID 40 (G): H 7.630 7.630 7.986 -0.356 RESID 41 (L): N 121.470 121.470 120.170 1.300 RESID 41 (L): HA 4.770 4.770 4.526 0.244 RESID 41 (L): CA 53.630 53.630 53.348 0.282 RESID 41 (L): CB 43.130 43.130 42.475 0.655 RESID 41 (L): H 7.810 7.810 8.283 -0.473 RESID 42 (Q): N 122.310 122.310 119.959 2.351 RESID 42 (Q): HA 3.890 3.890 3.864 0.026 RESID 42 (Q): CA 59.410 59.410 59.481 -0.071 RESID 42 (Q): CB 27.560 27.560 28.275 -0.715 RESID 42 (Q): H 9.070 9.070 7.918 1.152 RESID 43 (Q): HA 4.240 4.240 4.063 0.177 RESID 43 (Q): CA 58.000 58.000 58.406 -0.406 RESID 43 (Q): CB 27.320 27.320 27.747 -0.427 RESID 44 (Y): N 121.180 121.180 120.147 1.033 RESID 44 (Y): HA 4.790 4.790 4.591 0.199 RESID 44 (Y): CA 58.580 58.580 57.343 1.237 RESID 44 (Y): CB 38.300 38.300 37.819 0.481 RESID 44 (Y): H 7.640 7.640 8.052 -0.412 RESID 45 (E): N 124.810 124.810 120.997 3.813 RESID 45 (E): HA 3.610 3.610 3.892 -0.282 RESID 45 (E): CA 61.590 61.590 59.900 1.690 RESID 45 (E): CB 30.090 30.090 29.424 0.666 RESID 45 (E): H 7.850 7.850 7.730 0.120 RESID 46 (S): N 114.660 114.660 115.268 -0.608 RESID 46 (S): HA 4.000 4.000 4.151 -0.151 RESID 46 (S): CA 62.920 62.920 61.346 1.574 RESID 46 (S): H 8.790 8.790 8.246 0.544 RESID 47 (K): N 122.810 122.810 121.886 0.924 RESID 47 (K): HA 4.120 4.120 4.197 -0.077 RESID 47 (K): CA 59.560 59.560 58.158 1.402 RESID 47 (K): CB 32.950 32.950 31.990 0.960 RESID 47 (K): H 7.810 7.810 7.578 0.232 RESID 48 (L): N 121.420 121.420 119.539 1.881 RESID 48 (L): HA 4.210 4.210 4.297 -0.087 RESID 48 (L): CA 59.420 59.420 56.589 2.831 RESID 48 (L): CB 40.350 40.350 41.939 -1.589 RESID 48 (L): H 8.010 8.010 7.643 0.367 RESID 49 (L): N 121.260 121.260 120.516 0.744 RESID 49 (L): HA 3.890 3.890 4.460 -0.570 RESID 49 (L): CA 59.060 59.060 57.595 1.465 RESID 49 (L): CB 41.920 41.920 42.802 -0.882 RESID 49 (L): H 8.520 8.520 7.643 0.877 RESID 50 (L): N 121.260 121.260 120.412 0.848 RESID 50 (L): HA 4.220 4.220 4.218 0.002 RESID 50 (L): CA 57.010 57.010 56.708 0.302 RESID 50 (L): CB 42.160 42.160 41.432 0.728 RESID 50 (L): H 8.530 8.530 8.644 -0.114 RESID 51 (N): N 116.660 116.660 117.180 -0.520 RESID 51 (N): HA 4.840 4.840 4.792 0.048 RESID 51 (N): CA 54.110 54.110 52.946 1.164 RESID 51 (N): CB 40.960 40.960 38.800 2.160 RESID 51 (N): H 7.280 7.280 7.712 -0.431 RESID 52 (G): N 107.530 107.530 107.469 0.061 RESID 52 (G): CA 46.130 46.130 46.137 -0.007 RESID 52 (G): H 7.720 7.720 7.948 -0.228 RESID 53 (F): N 123.430 123.430 119.207 4.223 RESID 53 (F): HA 4.800 4.800 4.840 -0.040 RESID 53 (F): CA 56.650 56.650 56.365 0.285 RESID 53 (F): CB 38.100 38.100 39.965 -1.865 RESID 53 (F): H 8.210 8.210 7.694 0.516 RESID 54 (D): N 117.170 117.170 120.555 -3.385 RESID 54 (D): HA 4.570 4.570 4.542 0.028 RESID 54 (D): CA 53.990 53.990 55.426 -1.436 RESID 54 (D): CB 41.800 41.800 40.911 0.889 RESID 54 (D): H 7.720 7.720 8.333 -0.613 RESID 55 (D): N 121.390 121.390 120.276 1.114 RESID 55 (D): HA 4.660 4.660 4.558 0.102 RESID 55 (D): CB 39.270 39.270 39.464 -0.194 RESID 55 (D): H 7.830 7.830 8.057 -0.227 RESID 56 (V): HA 3.410 3.410 3.764 -0.354 RESID 56 (V): CA 66.060 66.060 64.639 1.421 RESID 56 (V): CB 31.780 31.780 32.001 -0.221 RESID 56 (V): H 8.800 8.800 8.302 0.498 RESID 57 (H): N 121.390 121.390 114.039 7.351 RESID 57 (H): HA 4.200 4.200 4.537 -0.337 RESID 57 (H): CB 29.130 29.130 28.816 0.314 RESID 57 (H): H 8.390 8.390 8.175 0.215 RESID 58 (F): N 121.980 121.980 118.595 3.385 RESID 58 (F): HA 4.360 4.360 4.507 -0.147 RESID 58 (F): CA 60.150 60.150 57.861 2.289 RESID 58 (F): CB 39.870 39.870 41.371 -1.501 RESID 58 (F): H 7.930 7.930 7.489 0.441 RESID 59 (L): N 121.800 121.800 120.306 1.494 RESID 59 (L): HA 4.040 4.040 4.079 -0.039 RESID 59 (L): CA 57.730 57.730 57.581 0.149 RESID 59 (L): CB 41.920 41.920 41.260 0.660 RESID 59 (L): H 7.730 7.730 7.654 0.076 RESID 60 (G): N 106.180 106.180 103.012 3.168 RESID 60 (G): CA 46.100 46.100 45.622 0.478 RESID 60 (G): H 7.800 7.800 8.305 -0.505 RESID 61 (S): N 116.150 116.150 116.367 -0.217 RESID 61 (S): HA 4.770 4.770 4.249 0.521 RESID 61 (S): CA 59.370 59.370 59.413 -0.043 RESID 61 (S): CB 64.450 64.450 63.618 0.832 RESID 61 (S): H 7.610 7.610 7.635 -0.025 RESID 62 (N): HA 4.670 4.670 4.454 0.216 RESID 62 (N): CA 53.870 53.870 53.915 -0.045 RESID 62 (N): CB 39.150 39.150 39.274 -0.124 RESID 63 (V): N 120.030 120.030 123.097 -3.067 RESID 63 (V): HA 4.090 4.090 3.790 0.300 RESID 63 (V): CA 62.680 62.680 64.592 -1.912 RESID 63 (V): CB 32.870 32.870 32.200 0.670 RESID 63 (V): H 7.770 7.770 8.518 -0.748 RESID 64 (M): N 125.400 125.400 116.193 9.207 RESID 64 (M): HA 4.460 4.460 4.191 0.269 RESID 64 (M): CA 55.610 55.610 55.678 -0.068 RESID 64 (M): CB 34.400 34.400 31.161 3.239 RESID 64 (M): H 7.900 7.900 7.871 0.029 RESID 65 (E): N 124.210 124.210 118.793 5.417 RESID 65 (E): HA 4.680 4.680 4.356 0.324 RESID 65 (E): CA 54.720 54.720 55.790 -1.070 RESID 65 (E): CB 33.000 33.000 31.410 1.590 RESID 65 (E): H 8.810 8.810 8.150 0.660 RESID 66 (E): N 125.500 125.500 120.796 4.704 RESID 66 (E): HA 3.660 3.660 3.845 -0.185 RESID 66 (E): CA 61.620 61.620 59.724 1.896 RESID 66 (E): CB 29.250 29.250 29.279 -0.028 RESID 66 (E): H 9.290 9.290 8.881 0.409 RESID 67 (Q): N 119.780 119.780 118.940 0.840 RESID 67 (Q): HA 3.740 3.740 4.034 -0.294 RESID 67 (Q): CA 59.060 59.060 59.404 -0.344 RESID 67 (Q): CB 29.080 29.080 28.115 0.965 RESID 67 (Q): H 9.090 9.090 8.520 0.570 RESID 68 (D): N 119.450 119.450 120.135 -0.685 RESID 68 (D): HA 4.460 4.460 4.460 -0.000 RESID 68 (D): CA 57.800 57.800 57.075 0.725 RESID 68 (D): CB 41.390 41.390 40.497 0.893 RESID 68 (D): H 7.400 7.400 7.648 -0.248 RESID 69 (L): N 116.950 116.950 118.651 -1.701 RESID 69 (L): HA 4.140 4.140 3.968 0.172 RESID 69 (L): CA 56.530 56.530 56.995 -0.465 RESID 69 (L): CB 41.560 41.560 41.384 0.176 RESID 69 (L): H 7.180 7.180 7.538 -0.358 RESID 70 (R): N 123.140 123.140 119.865 3.275 RESID 70 (R): HA 3.920 3.920 4.059 -0.139 RESID 70 (R): CA 59.780 59.780 58.888 0.892 RESID 70 (R): CB 30.220 30.220 30.274 -0.054 RESID 70 (R): H 7.990 7.990 8.111 -0.121 RESID 71 (D): N 121.960 121.960 118.542 3.418 RESID 71 (D): HA 4.450 4.450 4.435 0.015 RESID 71 (D): CA 57.360 57.360 56.833 0.527 RESID 71 (D): CB 40.550 40.550 40.920 -0.371 RESID 71 (D): H 8.460 8.460 8.264 0.196 RESID 72 (I): N 112.900 112.900 111.321 1.579 RESID 72 (I): HA 4.490 4.490 4.372 0.118 RESID 72 (I): CA 61.960 61.960 62.209 -0.249 RESID 72 (I): CB 38.300 38.300 38.670 -0.370 RESID 72 (I): H 7.180 7.180 7.384 -0.204 RESID 73 (G): N 108.400 108.400 107.055 1.345 RESID 73 (G): CA 46.150 46.150 44.802 1.348 RESID 73 (G): H 7.650 7.650 7.258 0.392 RESID 74 (I): N 123.110 123.110 124.769 -1.659 RESID 74 (I): HA 4.130 4.130 3.465 0.665 RESID 74 (I): CA 61.230 61.230 62.019 -0.789 RESID 74 (I): CB 34.440 34.440 36.375 -1.935 RESID 74 (I): H 7.860 7.860 7.486 0.374 RESID 75 (S): HA 3.820 3.820 4.557 -0.737 RESID 75 (S): CA 59.540 59.540 57.788 1.752 RESID 75 (S): CB 63.630 63.630 64.453 -0.823 RESID 76 (D): N 127.640 127.640 123.598 4.042 RESID 76 (D): HA 4.800 4.800 4.726 0.074 RESID 76 (D): CA 52.300 52.300 52.754 -0.454 RESID 76 (D): CB 42.040 42.040 41.713 0.327 RESID 76 (D): H 8.000 8.000 8.032 -0.032 RESID 77 (P): HA 3.990 3.990 4.234 -0.244 RESID 77 (P): CA 65.580 65.580 65.657 -0.077 RESID 77 (P): CB 34.440 34.440 32.145 2.295 RESID 78 (Q): N 120.390 120.390 116.285 4.105 RESID 78 (Q): HA 4.150 4.150 4.211 -0.061 RESID 78 (Q): CA 59.180 59.180 58.111 1.069 RESID 78 (Q): CB 27.800 27.800 28.445 -0.645 RESID 78 (Q): H 8.200 8.200 8.938 -0.738 RESID 79 (H): N 123.160 123.160 116.407 6.753 RESID 79 (H): HA 4.400 4.400 4.620 -0.220 RESID 79 (H): CA 57.490 57.490 57.187 0.303 RESID 79 (H): CB 31.180 31.180 30.364 0.816 RESID 79 (H): H 8.060 8.060 7.905 0.154 RESID 80 (R): N 118.250 118.250 120.497 -2.247 RESID 80 (R): HA 3.760 3.760 4.106 -0.346 RESID 80 (R): CA 61.840 61.840 59.847 1.993 RESID 80 (R): CB 31.780 31.780 30.455 1.325 RESID 80 (R): H 8.060 8.060 8.464 -0.404 RESID 81 (R): N 118.850 118.850 118.883 -0.033 RESID 81 (R): HA 3.930 3.930 4.027 -0.097 RESID 81 (R): CA 60.270 60.270 59.010 1.260 RESID 81 (R): CB 30.220 30.220 29.993 0.227 RESID 81 (R): H 7.700 7.700 8.374 -0.674 RESID 82 (K): N 121.700 121.700 119.912 1.788 RESID 82 (K): HA 4.050 4.050 4.068 -0.018 RESID 82 (K): CA 59.660 59.660 60.155 -0.495 RESID 82 (K): CB 33.110 33.110 31.893 1.217 RESID 82 (K): H 8.030 8.030 7.880 0.150 RESID 83 (L): N 122.310 122.310 119.982 2.328 RESID 83 (L): HA 3.810 3.810 3.996 -0.186 RESID 83 (L): CA 58.460 58.460 57.807 0.653 RESID 83 (L): CB 42.650 42.650 41.920 0.730 RESID 83 (L): H 8.130 8.130 7.631 0.499 RESID 84 (L): N 119.760 119.760 119.118 0.642 RESID 84 (L): HA 3.970 3.970 4.142 -0.172 RESID 84 (L): CA 58.340 58.340 57.422 0.918 RESID 84 (L): CB 42.040 42.040 41.620 0.420 RESID 84 (L): H 8.030 8.030 7.590 0.440 RESID 85 (Q): N 119.520 119.520 119.384 0.136 RESID 85 (Q): HA 4.000 4.000 4.072 -0.072 RESID 85 (Q): CA 59.000 59.000 58.938 0.062 RESID 85 (Q): CB 28.890 28.890 29.084 -0.194 RESID 85 (Q): H 8.340 8.340 8.268 0.072 RESID 86 (A): N 124.280 124.280 120.368 3.912 RESID 86 (A): HA 4.290 4.290 4.212 0.078 RESID 86 (A): CA 55.200 55.200 53.825 1.375 RESID 86 (A): CB 19.350 19.350 18.991 0.359 RESID 86 (A): H 8.320 8.320 8.536 -0.216 RESID 87 (A): N 124.840 124.840 120.269 4.571 RESID 87 (A): HA 4.050 4.050 4.098 -0.048 RESID 87 (A): CA 55.320 55.320 53.830 1.490 RESID 87 (A): CB 18.150 18.150 19.193 -1.043 RESID 87 (A): H 8.770 8.770 7.590 1.180 RESID 88 (R): N 118.020 118.020 118.530 -0.510 RESID 88 (R): HA 4.240 4.240 4.194 0.046 RESID 88 (R): CA 58.090 58.090 58.233 -0.143 RESID 88 (R): CB 30.440 30.440 30.304 0.136 RESID 88 (R): H 8.010 8.010 7.985 0.025 RESID 89 (S): N 115.060 115.060 113.961 1.099 RESID 89 (S): HA 4.530 4.530 4.320 0.210 RESID 89 (S): CA 58.630 58.630 59.789 -1.159 RESID 89 (S): CB 64.370 64.370 63.694 0.676 RESID 89 (S): H 7.620 7.620 7.734 -0.114 RESID 90 (L): N 126.540 126.540 122.988 3.552 RESID 90 (L): HA 4.410 4.410 4.227 0.183 RESID 90 (L): CA 54.470 54.470 54.983 -0.513 RESID 90 (L): CB 41.440 41.440 41.526 -0.086 RESID 90 (L): H 7.350 7.350 7.029 0.321 RESID 91 (P): HA 4.390 4.390 4.282 0.108 RESID 91 (P): CA 63.280 63.280 63.542 -0.262 RESID 91 (P): CB 32.510 32.510 31.811 0.698 RESID 92 (K): N 122.480 122.480 118.849 3.631 RESID 92 (K): HA 4.320 4.320 4.072 0.248 RESID 92 (K): CA 56.280 56.280 56.042 0.238 RESID 92 (K): CB 33.350 33.350 32.291 1.059 RESID 92 (K): H 8.330 8.330 7.513 0.817 RESID 93 (V): N 122.310 122.310 120.743 1.567 RESID 93 (V): HA 4.070 4.070 3.851 0.219 RESID 93 (V): CA 63.130 63.130 63.719 -0.589 RESID 93 (V): CB 33.230 33.230 32.330 0.900 RESID 93 (V): H 8.060 8.060 8.304 -0.244 RESID 94 (K): N 127.330 127.330 125.530 1.800 RESID 94 (K): HA 4.290 4.290 4.342 -0.052 RESID 94 (K): CA 56.530 56.530 55.501 1.029 RESID 94 (K): CB 33.470 33.470 34.995 -1.524 RESID 94 (K): H 8.340 8.340 8.071 0.269 RESID 95 (A): N 127.620 127.620 124.556 3.064 RESID 95 (A): HA 4.270 4.270 4.466 -0.197 RESID 95 (A): CA 52.980 52.980 52.322 0.658 RESID 95 (A): CB 19.350 19.350 16.744 2.606 RESID 95 (A): H 8.290 8.290 8.308 -0.018 RESID 96 (L): N 123.670 123.670 118.753 4.917 RESID 96 (L): HA 4.300 4.300 4.587 -0.287 RESID 96 (L): CA 56.530 56.530 55.301 1.229 RESID 96 (L): CB 42.650 42.650 42.729 -0.079 RESID 96 (L): H 8.240 8.240 7.699 0.541 RESID 97 (G): N 111.540 111.540 107.266 4.274 RESID 97 (G): CA 45.780 45.780 44.964 0.816 RESID 97 (G): H 8.400 8.400 8.102 0.298 RESID 98 (Y): N 122.570 122.570 122.008 0.562 RESID 98 (Y): HA 4.590 4.590 3.986 0.604 RESID 98 (Y): CA 58.340 58.340 59.266 -0.926 RESID 98 (Y): CB 39.150 39.150 38.609 0.541 RESID 98 (Y): H 8.060 8.060 8.468 -0.408 RESID 99 (D): N 124.880 124.880 118.666 6.214 RESID 99 (D): HA 4.560 4.560 4.477 0.083 RESID 99 (D): CA 55.400 55.400 54.911 0.489 RESID 99 (D): CB 41.650 41.650 41.103 0.547 RESID 99 (D): H 8.350 8.350 8.318 0.032 RESID 100 (G): N 110.340 110.340 107.812 2.528 RESID 100 (G): CA 45.610 45.610 45.278 0.332 RESID 100 (G): H 7.540 7.540 9.095 -1.555 N HA C CA CB H RESID 23 (S): 4.538 -0.540 ----- ----- ----- 0.523 RESID 26 (R): 0.506 -0.204 ----- 0.522 -1.282 -0.726 RESID 27 (T): 4.045 -0.413 ----- -0.274 -0.898 0.294 RESID 28 (L): 4.700 -0.081 ----- 0.838 -2.468 0.223 RESID 29 (E): 3.503 0.107 ----- -0.028 1.036 -0.054 RESID 30 (Q): 5.719 -0.101 ----- 1.210 1.292 0.194 RESID 31 (S): 2.047 0.212 ----- 0.043 1.641 0.098 RESID 32 (V): 1.925 -0.275 ----- 0.440 0.366 0.089 RESID 33 (G): 2.867 ----- ----- 0.324 ----- 0.797 RESID 34 (E): 1.533 0.016 ----- 0.471 1.448 -0.423 RESID 35 (W): 4.370 -0.142 ----- 1.710 -0.737 0.231 RESID 36 (L): 2.820 -0.065 ----- -0.449 0.675 0.608 RESID 37 (E): 2.797 0.015 ----- -0.240 -0.226 -0.218 RESID 38 (S): 6.120 -0.017 ----- 1.308 0.299 -0.047 RESID 39 (I): 3.110 0.092 ----- -0.100 -0.790 -0.237 RESID 40 (G): 3.705 ----- ----- 1.735 ----- -0.356 RESID 41 (L): 1.300 0.244 ----- 0.282 0.655 -0.473 RESID 42 (Q): 2.351 0.026 ----- -0.071 -0.715 1.152 RESID 43 (Q): ----- 0.177 ----- -0.406 -0.427 ----- RESID 44 (Y): 1.033 0.199 ----- 1.237 0.481 -0.412 RESID 45 (E): 3.813 -0.282 ----- 1.690 0.666 0.120 RESID 46 (S): -0.608 -0.151 ----- 1.574 ----- 0.544 RESID 47 (K): 0.924 -0.077 ----- 1.402 0.960 0.232 RESID 48 (L): 1.881 -0.087 ----- 2.831 -1.589 0.367 RESID 49 (L): 0.744 -0.570 ----- 1.465 -0.882 0.877 RESID 50 (L): 0.848 0.002 ----- 0.302 0.728 -0.114 RESID 51 (N): -0.520 0.048 ----- 1.164 2.160 -0.431 RESID 52 (G): 0.061 ----- ----- -0.007 ----- -0.228 RESID 53 (F): 4.223 -0.040 ----- 0.285 -1.865 0.516 RESID 54 (D): -3.385 0.028 ----- -1.436 0.889 -0.613 RESID 55 (D): 1.114 0.102 ----- ----- -0.194 -0.227 RESID 56 (V): ----- -0.354 ----- 1.421 -0.221 0.498 RESID 57 (H): 7.351 -0.337 ----- ----- 0.314 0.215 RESID 58 (F): 3.385 -0.147 ----- 2.289 -1.501 0.441 RESID 59 (L): 1.494 -0.039 ----- 0.149 0.660 0.076 RESID 60 (G): 3.168 ----- ----- 0.478 ----- -0.505 RESID 61 (S): -0.217 0.521 ----- -0.043 0.832 -0.025 RESID 62 (N): ----- 0.216 ----- -0.045 -0.124 ----- RESID 63 (V): -3.067 0.300 ----- -1.912 0.670 -0.748 RESID 64 (M): 9.207 0.269 ----- -0.068 3.239 0.029 RESID 65 (E): 5.417 0.324 ----- -1.070 1.590 0.660 RESID 66 (E): 4.704 -0.185 ----- 1.896 -0.028 0.409 RESID 67 (Q): 0.840 -0.294 ----- -0.344 0.965 0.570 RESID 68 (D): -0.685 -0.000 ----- 0.725 0.893 -0.248 RESID 69 (L): -1.701 0.172 ----- -0.465 0.176 -0.358 RESID 70 (R): 3.275 -0.139 ----- 0.892 -0.054 -0.121 RESID 71 (D): 3.418 0.015 ----- 0.527 -0.371 0.196 RESID 72 (I): 1.579 0.118 ----- -0.249 -0.370 -0.204 RESID 73 (G): 1.345 ----- ----- 1.348 ----- 0.392 RESID 74 (I): -1.659 0.665 ----- -0.789 -1.935 0.374 RESID 75 (S): ----- -0.737 ----- 1.752 -0.823 ----- RESID 76 (D): 4.042 0.074 ----- -0.454 0.327 -0.032 RESID 77 (P): ----- -0.244 ----- -0.077 2.295 ----- RESID 78 (Q): 4.105 -0.061 ----- 1.069 -0.645 -0.738 RESID 79 (H): 6.753 -0.220 ----- 0.303 0.816 0.154 RESID 80 (R): -2.247 -0.346 ----- 1.993 1.325 -0.404 RESID 81 (R): -0.033 -0.097 ----- 1.260 0.227 -0.674 RESID 82 (K): 1.788 -0.018 ----- -0.495 1.217 0.150 RESID 83 (L): 2.328 -0.186 ----- 0.653 0.730 0.499 RESID 84 (L): 0.642 -0.172 ----- 0.918 0.420 0.440 RESID 85 (Q): 0.136 -0.072 ----- 0.062 -0.194 0.072 RESID 86 (A): 3.912 0.078 ----- 1.375 0.359 -0.216 RESID 87 (A): 4.571 -0.048 ----- 1.490 -1.043 1.180 RESID 88 (R): -0.510 0.046 ----- -0.143 0.136 0.025 RESID 89 (S): 1.099 0.210 ----- -1.159 0.676 -0.114 RESID 90 (L): 3.552 0.183 ----- -0.513 -0.086 0.321 RESID 91 (P): ----- 0.108 ----- -0.262 0.698 ----- RESID 92 (K): 3.631 0.248 ----- 0.238 1.059 0.817 RESID 93 (V): 1.567 0.219 ----- -0.589 0.900 -0.244 RESID 94 (K): 1.800 -0.052 ----- 1.029 -1.524 0.269 RESID 95 (A): 3.064 -0.197 ----- 0.658 2.606 -0.018 RESID 96 (L): 4.917 -0.287 ----- 1.229 -0.079 0.541 RESID 97 (G): 4.274 ----- ----- 0.816 ----- 0.298 RESID 98 (Y): 0.562 0.604 ----- -0.926 0.541 -0.408 RESID 99 (D): 6.214 0.083 ----- 0.489 0.547 0.032 RESID 100 (G): 2.528 ----- ----- 0.332 ----- -1.555 DATA CS_STAT_INFO N RMS: 3.369 ppm Count: 70 Average Difference: -2.352 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 84 Average Difference: -0.003 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 74 Average Difference: -0.481 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.094 ppm Count: 68 Average Difference: -0.247 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 71 Average Difference: -0.061 +/- 0.477 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.118 0.392 RESID 22 (I): CA 63.400 63.400 62.276 1.124 RESID 22 (I): CB 39.150 39.150 37.738 1.412 RESID 23 (S): N 120.770 120.770 116.077 4.693 RESID 23 (S): HA 4.170 4.170 4.567 -0.397 RESID 23 (S): H 8.370 8.370 7.665 0.705 RESID 26 (R): N 123.960 123.960 118.158 5.802 RESID 26 (R): HA 4.420 4.420 4.448 -0.028 RESID 26 (R): CA 56.400 56.400 56.110 0.290 RESID 26 (R): CB 30.220 30.220 31.592 -1.372 RESID 26 (R): H 8.160 8.160 8.408 -0.248 RESID 27 (T): N 117.400 117.400 112.939 4.461 RESID 27 (T): HA 4.240 4.240 4.637 -0.397 RESID 27 (T): CA 61.710 61.710 61.027 0.683 RESID 27 (T): CB 70.280 70.280 71.143 -0.863 RESID 27 (T): H 8.150 8.150 7.799 0.351 RESID 28 (L): N 125.240 125.240 121.493 3.747 RESID 28 (L): HA 4.300 4.300 4.514 -0.214 RESID 28 (L): CA 55.800 55.800 54.494 1.306 RESID 28 (L): CB 42.650 42.650 42.334 0.316 RESID 28 (L): H 8.230 8.230 8.435 -0.205 RESID 29 (E): N 123.420 123.420 117.573 5.847 RESID 29 (E): HA 4.300 4.300 4.087 0.213 RESID 29 (E): CA 57.130 57.130 56.624 0.506 RESID 29 (E): CB 30.340 30.340 29.108 1.232 RESID 29 (E): H 8.360 8.360 8.199 0.161 RESID 30 (Q): N 122.830 122.830 118.636 4.194 RESID 30 (Q): HA 4.540 4.540 4.221 0.319 RESID 30 (Q): CA 55.920 55.920 56.605 -0.686 RESID 30 (Q): CB 31.300 31.300 29.834 1.466 RESID 30 (Q): H 8.090 8.090 8.077 0.013 RESID 31 (S): N 120.590 120.590 112.266 8.324 RESID 31 (S): HA 4.700 4.700 4.549 0.151 RESID 31 (S): CA 57.610 57.610 56.780 0.830 RESID 31 (S): CB 65.900 65.900 64.579 1.321 RESID 31 (S): H 8.760 8.760 8.001 0.759 RESID 32 (V): N 124.160 124.160 122.576 1.584 RESID 32 (V): HA 3.770 3.770 4.147 -0.377 RESID 32 (V): CA 67.630 67.630 66.626 1.004 RESID 32 (V): CB 32.270 32.270 31.609 0.661 RESID 32 (V): H 9.030 9.030 8.980 0.050 RESID 33 (G): N 110.070 110.070 107.601 2.469 RESID 33 (G): CA 48.200 48.200 47.845 0.355 RESID 33 (G): H 9.020 9.020 8.630 0.390 RESID 34 (E): N 124.850 124.850 122.674 2.176 RESID 34 (E): HA 4.080 4.080 4.143 -0.063 RESID 34 (E): CA 59.420 59.420 58.999 0.421 RESID 34 (E): CB 30.340 30.340 28.990 1.350 RESID 34 (E): H 7.960 7.960 8.448 -0.488 RESID 35 (W): N 125.670 125.670 121.417 4.253 RESID 35 (W): HA 4.240 4.240 4.318 -0.078 RESID 35 (W): CA 61.710 61.710 60.487 1.223 RESID 35 (W): CB 28.280 28.280 29.140 -0.859 RESID 35 (W): H 8.580 8.580 8.273 0.307 RESID 36 (L): N 121.440 121.440 117.428 4.012 RESID 36 (L): HA 3.350 3.350 3.387 -0.037 RESID 36 (L): CA 57.370 57.370 57.783 -0.413 RESID 36 (L): CB 41.920 41.920 41.301 0.619 RESID 36 (L): H 9.130 9.130 8.463 0.667 RESID 37 (E): N 122.290 122.290 119.788 2.502 RESID 37 (E): HA 4.010 4.010 3.999 0.011 RESID 37 (E): CA 59.060 59.060 59.286 -0.226 RESID 37 (E): CB 29.060 29.060 29.210 -0.150 RESID 37 (E): H 8.250 8.250 8.432 -0.182 RESID 38 (S): N 118.850 118.850 112.711 6.139 RESID 38 (S): HA 4.280 4.280 4.321 -0.041 RESID 38 (S): CA 61.820 61.820 60.503 1.317 RESID 38 (S): CB 63.650 63.650 63.548 0.102 RESID 38 (S): H 7.850 7.850 7.848 0.002 RESID 39 (I): N 115.190 115.190 112.523 2.667 RESID 39 (I): HA 4.510 4.510 4.355 0.155 RESID 39 (I): CA 60.990 60.990 60.918 0.072 RESID 39 (I): CB 38.660 38.660 39.394 -0.734 RESID 39 (I): H 6.940 6.940 7.220 -0.280 RESID 40 (G): N 112.250 112.250 109.002 3.248 RESID 40 (G): CA 47.180 47.180 45.513 1.667 RESID 40 (G): H 7.630 7.630 7.924 -0.294 RESID 41 (L): N 121.470 121.470 119.602 1.868 RESID 41 (L): HA 4.770 4.770 4.537 0.233 RESID 41 (L): CA 53.630 53.630 53.871 -0.241 RESID 41 (L): CB 43.130 43.130 41.725 1.405 RESID 41 (L): H 7.810 7.810 8.328 -0.518 RESID 42 (Q): N 122.310 122.310 120.061 2.249 RESID 42 (Q): HA 3.890 3.890 3.876 0.014 RESID 42 (Q): CA 59.410 59.410 59.465 -0.055 RESID 42 (Q): CB 27.560 27.560 28.329 -0.769 RESID 42 (Q): H 9.070 9.070 7.928 1.142 RESID 43 (Q): HA 4.240 4.240 4.064 0.176 RESID 43 (Q): CA 58.000 58.000 58.227 -0.227 RESID 43 (Q): CB 27.320 27.320 27.520 -0.200 RESID 44 (Y): N 121.180 121.180 120.712 0.468 RESID 44 (Y): HA 4.790 4.790 4.490 0.300 RESID 44 (Y): CA 58.580 58.580 56.755 1.825 RESID 44 (Y): CB 38.300 38.300 37.958 0.342 RESID 44 (Y): H 7.640 7.640 8.069 -0.429 RESID 45 (E): N 124.810 124.810 121.020 3.790 RESID 45 (E): HA 3.610 3.610 3.837 -0.227 RESID 45 (E): CA 61.590 61.590 59.952 1.638 RESID 45 (E): CB 30.090 30.090 29.143 0.947 RESID 45 (E): H 7.850 7.850 7.712 0.138 RESID 46 (S): N 114.660 114.660 114.658 0.002 RESID 46 (S): HA 4.000 4.000 4.190 -0.190 RESID 46 (S): CA 62.920 62.920 61.307 1.613 RESID 46 (S): H 8.790 8.790 8.159 0.631 RESID 47 (K): N 122.810 122.810 121.872 0.938 RESID 47 (K): HA 4.120 4.120 4.141 -0.021 RESID 47 (K): CA 59.560 59.560 58.848 0.712 RESID 47 (K): CB 32.950 32.950 32.394 0.556 RESID 47 (K): H 7.810 7.810 7.717 0.093 RESID 48 (L): N 121.420 121.420 119.627 1.793 RESID 48 (L): HA 4.210 4.210 4.272 -0.062 RESID 48 (L): CA 59.420 59.420 56.753 2.667 RESID 48 (L): CB 40.350 40.350 41.949 -1.599 RESID 48 (L): H 8.010 8.010 7.710 0.300 RESID 49 (L): N 121.260 121.260 120.949 0.311 RESID 49 (L): HA 3.890 3.890 4.391 -0.501 RESID 49 (L): CA 59.060 59.060 57.575 1.485 RESID 49 (L): CB 41.920 41.920 42.441 -0.521 RESID 49 (L): H 8.520 8.520 7.713 0.807 RESID 50 (L): N 121.260 121.260 120.557 0.703 RESID 50 (L): HA 4.220 4.220 4.106 0.114 RESID 50 (L): CA 57.010 57.010 57.151 -0.141 RESID 50 (L): CB 42.160 42.160 42.008 0.152 RESID 50 (L): H 8.530 8.530 8.518 0.012 RESID 51 (N): N 116.660 116.660 115.839 0.821 RESID 51 (N): HA 4.840 4.840 4.804 0.036 RESID 51 (N): CA 54.110 54.110 53.199 0.911 RESID 51 (N): CB 40.960 40.960 38.793 2.167 RESID 51 (N): H 7.280 7.280 7.642 -0.362 RESID 52 (G): N 107.530 107.530 107.682 -0.152 RESID 52 (G): CA 46.130 46.130 46.353 -0.223 RESID 52 (G): H 7.720 7.720 7.720 -0.000 RESID 53 (F): N 123.430 123.430 118.558 4.872 RESID 53 (F): HA 4.800 4.800 4.622 0.178 RESID 53 (F): CA 56.650 56.650 56.302 0.348 RESID 53 (F): CB 38.100 38.100 39.577 -1.477 RESID 53 (F): H 8.210 8.210 7.551 0.659 RESID 54 (D): N 117.170 117.170 118.933 -1.763 RESID 54 (D): HA 4.570 4.570 4.527 0.043 RESID 54 (D): CA 53.990 53.990 55.391 -1.401 RESID 54 (D): CB 41.800 41.800 40.874 0.926 RESID 54 (D): H 7.720 7.720 8.293 -0.573 RESID 55 (D): N 121.390 121.390 121.295 0.095 RESID 55 (D): HA 4.660 4.660 4.461 0.199 RESID 55 (D): CB 39.270 39.270 39.683 -0.413 RESID 55 (D): H 7.830 7.830 8.110 -0.280 RESID 56 (V): HA 3.410 3.410 3.705 -0.295 RESID 56 (V): CA 66.060 66.060 65.082 0.978 RESID 56 (V): CB 31.780 31.780 31.382 0.398 RESID 56 (V): H 8.800 8.800 8.323 0.477 RESID 57 (H): N 121.390 121.390 114.826 6.564 RESID 57 (H): HA 4.200 4.200 4.536 -0.336 RESID 57 (H): CB 29.130 29.130 28.508 0.622 RESID 57 (H): H 8.390 8.390 8.137 0.253 RESID 58 (F): N 121.980 121.980 119.663 2.317 RESID 58 (F): HA 4.360 4.360 4.737 -0.378 RESID 58 (F): CA 60.150 60.150 57.169 2.981 RESID 58 (F): CB 39.870 39.870 41.155 -1.285 RESID 58 (F): H 7.930 7.930 7.742 0.188 RESID 59 (L): N 121.800 121.800 120.588 1.212 RESID 59 (L): HA 4.040 4.040 4.259 -0.219 RESID 59 (L): CA 57.730 57.730 57.792 -0.062 RESID 59 (L): CB 41.920 41.920 41.584 0.336 RESID 59 (L): H 7.730 7.730 7.428 0.302 RESID 60 (G): N 106.180 106.180 102.600 3.580 RESID 60 (G): CA 46.100 46.100 45.182 0.918 RESID 60 (G): H 7.800 7.800 8.378 -0.578 RESID 61 (S): N 116.150 116.150 115.715 0.435 RESID 61 (S): HA 4.770 4.770 4.607 0.163 RESID 61 (S): CA 59.370 59.370 58.606 0.764 RESID 61 (S): CB 64.450 64.450 64.541 -0.091 RESID 61 (S): H 7.610 7.610 7.575 0.035 RESID 62 (N): HA 4.670 4.670 4.724 -0.054 RESID 62 (N): CA 53.870 53.870 54.662 -0.792 RESID 62 (N): CB 39.150 39.150 39.646 -0.496 RESID 63 (V): N 120.030 120.030 121.888 -1.858 RESID 63 (V): HA 4.090 4.090 3.873 0.217 RESID 63 (V): CA 62.680 62.680 64.466 -1.786 RESID 63 (V): CB 32.870 32.870 32.475 0.395 RESID 63 (V): H 7.770 7.770 8.506 -0.736 RESID 64 (M): N 125.400 125.400 115.553 9.847 RESID 64 (M): HA 4.460 4.460 4.075 0.385 RESID 64 (M): CA 55.610 55.610 56.026 -0.416 RESID 64 (M): CB 34.400 34.400 30.246 4.154 RESID 64 (M): H 7.900 7.900 8.177 -0.277 RESID 65 (E): N 124.210 124.210 118.313 5.897 RESID 65 (E): HA 4.680 4.680 4.466 0.214 RESID 65 (E): CA 54.720 54.720 55.590 -0.870 RESID 65 (E): CB 33.000 33.000 31.954 1.046 RESID 65 (E): H 8.810 8.810 8.013 0.797 RESID 66 (E): N 125.500 125.500 120.976 4.524 RESID 66 (E): HA 3.660 3.660 3.912 -0.252 RESID 66 (E): CA 61.620 61.620 59.848 1.772 RESID 66 (E): CB 29.250 29.250 29.379 -0.129 RESID 66 (E): H 9.290 9.290 8.897 0.393 RESID 67 (Q): N 119.780 119.780 118.947 0.833 RESID 67 (Q): HA 3.740 3.740 4.073 -0.333 RESID 67 (Q): CA 59.060 59.060 59.404 -0.344 RESID 67 (Q): CB 29.080 29.080 28.157 0.923 RESID 67 (Q): H 9.090 9.090 8.385 0.705 RESID 68 (D): N 119.450 119.450 119.739 -0.289 RESID 68 (D): HA 4.460 4.460 4.404 0.056 RESID 68 (D): CA 57.800 57.800 57.593 0.207 RESID 68 (D): CB 41.390 41.390 40.370 1.020 RESID 68 (D): H 7.400 7.400 8.540 -1.140 RESID 69 (L): N 116.950 116.950 118.288 -1.338 RESID 69 (L): HA 4.140 4.140 3.935 0.205 RESID 69 (L): CA 56.530 56.530 57.586 -1.056 RESID 69 (L): CB 41.560 41.560 41.826 -0.266 RESID 69 (L): H 7.180 7.180 7.715 -0.535 RESID 70 (R): N 123.140 123.140 119.045 4.095 RESID 70 (R): HA 3.920 3.920 3.997 -0.077 RESID 70 (R): CA 59.780 59.780 58.785 0.995 RESID 70 (R): CB 30.220 30.220 29.972 0.248 RESID 70 (R): H 7.990 7.990 7.319 0.671 RESID 71 (D): N 121.960 121.960 118.689 3.271 RESID 71 (D): HA 4.450 4.450 4.420 0.030 RESID 71 (D): CA 57.360 57.360 56.785 0.575 RESID 71 (D): CB 40.550 40.550 40.803 -0.254 RESID 71 (D): H 8.460 8.460 8.382 0.078 RESID 72 (I): N 112.900 112.900 110.734 2.166 RESID 72 (I): HA 4.490 4.490 4.297 0.193 RESID 72 (I): CA 61.960 61.960 62.032 -0.072 RESID 72 (I): CB 38.300 38.300 38.623 -0.323 RESID 72 (I): H 7.180 7.180 7.415 -0.235 RESID 73 (G): N 108.400 108.400 106.968 1.432 RESID 73 (G): CA 46.150 46.150 44.809 1.341 RESID 73 (G): H 7.650 7.650 7.312 0.338 RESID 74 (I): N 123.110 123.110 124.685 -1.575 RESID 74 (I): HA 4.130 4.130 3.434 0.696 RESID 74 (I): CA 61.230 61.230 62.267 -1.037 RESID 74 (I): CB 34.440 34.440 36.781 -2.341 RESID 74 (I): H 7.860 7.860 7.587 0.273 RESID 75 (S): HA 3.820 3.820 4.502 -0.682 RESID 75 (S): CA 59.540 59.540 58.037 1.503 RESID 75 (S): CB 63.630 63.630 64.376 -0.746 RESID 76 (D): N 127.640 127.640 123.922 3.718 RESID 76 (D): HA 4.800 4.800 4.691 0.109 RESID 76 (D): CA 52.300 52.300 53.919 -1.619 RESID 76 (D): CB 42.040 42.040 41.832 0.208 RESID 76 (D): H 8.000 8.000 8.045 -0.045 RESID 77 (P): HA 3.990 3.990 4.250 -0.260 RESID 77 (P): CA 65.580 65.580 65.381 0.199 RESID 77 (P): CB 34.440 34.440 32.214 2.226 RESID 78 (Q): N 120.390 120.390 115.964 4.426 RESID 78 (Q): HA 4.150 4.150 4.173 -0.023 RESID 78 (Q): CA 59.180 59.180 58.040 1.140 RESID 78 (Q): CB 27.800 27.800 28.320 -0.520 RESID 78 (Q): H 8.200 8.200 8.890 -0.690 RESID 79 (H): N 123.160 123.160 115.275 7.885 RESID 79 (H): HA 4.400 4.400 4.669 -0.269 RESID 79 (H): CA 57.490 57.490 56.564 0.926 RESID 79 (H): CB 31.180 31.180 30.403 0.777 RESID 79 (H): H 8.060 8.060 7.939 0.121 RESID 80 (R): N 118.250 118.250 120.613 -2.363 RESID 80 (R): HA 3.760 3.760 4.191 -0.431 RESID 80 (R): CA 61.840 61.840 59.340 2.500 RESID 80 (R): CB 31.780 31.780 30.601 1.179 RESID 80 (R): H 8.060 8.060 8.040 0.020 RESID 81 (R): N 118.850 118.850 119.160 -0.310 RESID 81 (R): HA 3.930 3.930 4.166 -0.236 RESID 81 (R): CA 60.270 60.270 58.373 1.897 RESID 81 (R): CB 30.220 30.220 30.019 0.201 RESID 81 (R): H 7.700 7.700 7.995 -0.295 RESID 82 (K): N 121.700 121.700 119.871 1.829 RESID 82 (K): HA 4.050 4.050 4.130 -0.080 RESID 82 (K): CA 59.660 59.660 59.703 -0.043 RESID 82 (K): CB 33.110 33.110 31.905 1.205 RESID 82 (K): H 8.030 8.030 7.909 0.121 RESID 83 (L): N 122.310 122.310 119.164 3.146 RESID 83 (L): HA 3.810 3.810 4.056 -0.246 RESID 83 (L): CA 58.460 58.460 57.107 1.353 RESID 83 (L): CB 42.650 42.650 41.205 1.445 RESID 83 (L): H 8.130 8.130 7.511 0.619 RESID 84 (L): N 119.760 119.760 118.178 1.582 RESID 84 (L): HA 3.970 3.970 4.351 -0.381 RESID 84 (L): CA 58.340 58.340 56.552 1.788 RESID 84 (L): CB 42.040 42.040 42.327 -0.287 RESID 84 (L): H 8.030 8.030 7.439 0.591 RESID 85 (Q): N 119.520 119.520 119.825 -0.305 RESID 85 (Q): HA 4.000 4.000 4.073 -0.073 RESID 85 (Q): CA 59.000 59.000 59.014 -0.014 RESID 85 (Q): CB 28.890 28.890 29.032 -0.142 RESID 85 (Q): H 8.340 8.340 8.379 -0.039 RESID 86 (A): N 124.280 124.280 120.542 3.738 RESID 86 (A): HA 4.290 4.290 4.307 -0.017 RESID 86 (A): CA 55.200 55.200 54.657 0.543 RESID 86 (A): CB 19.350 19.350 18.981 0.369 RESID 86 (A): H 8.320 8.320 8.081 0.239 RESID 87 (A): N 124.840 124.840 120.310 4.530 RESID 87 (A): HA 4.050 4.050 4.118 -0.068 RESID 87 (A): CA 55.320 55.320 54.244 1.076 RESID 87 (A): CB 18.150 18.150 18.621 -0.471 RESID 87 (A): H 8.770 8.770 7.980 0.790 RESID 88 (R): N 118.020 118.020 117.199 0.821 RESID 88 (R): HA 4.240 4.240 4.159 0.081 RESID 88 (R): CA 58.090 58.090 58.230 -0.140 RESID 88 (R): CB 30.440 30.440 30.731 -0.291 RESID 88 (R): H 8.010 8.010 7.792 0.218 RESID 89 (S): N 115.060 115.060 113.862 1.198 RESID 89 (S): HA 4.530 4.530 4.640 -0.110 RESID 89 (S): CA 58.630 58.630 57.341 1.289 RESID 89 (S): CB 64.370 64.370 63.641 0.729 RESID 89 (S): H 7.620 7.620 7.685 -0.065 RESID 90 (L): N 126.540 126.540 123.956 2.584 RESID 90 (L): HA 4.410 4.410 4.380 0.030 RESID 90 (L): CA 54.470 54.470 54.908 -0.438 RESID 90 (L): CB 41.440 41.440 41.797 -0.358 RESID 90 (L): H 7.350 7.350 7.377 -0.027 RESID 91 (P): HA 4.390 4.390 4.540 -0.150 RESID 91 (P): CA 63.280 63.280 64.058 -0.778 RESID 91 (P): CB 32.510 32.510 32.133 0.377 RESID 92 (K): N 122.480 122.480 115.703 6.777 RESID 92 (K): HA 4.320 4.320 4.473 -0.153 RESID 92 (K): CA 56.280 56.280 54.675 1.605 RESID 92 (K): CB 33.350 33.350 30.730 2.620 RESID 92 (K): H 8.330 8.330 7.759 0.571 RESID 93 (V): N 122.310 122.310 121.541 0.769 RESID 93 (V): HA 4.070 4.070 4.041 0.029 RESID 93 (V): CA 63.130 63.130 61.609 1.521 RESID 93 (V): CB 33.230 33.230 33.934 -0.704 RESID 93 (V): H 8.060 8.060 7.410 0.650 RESID 94 (K): N 127.330 127.330 127.373 -0.043 RESID 94 (K): HA 4.290 4.290 4.175 0.115 RESID 94 (K): CA 56.530 56.530 57.337 -0.807 RESID 94 (K): CB 33.470 33.470 31.896 1.574 RESID 94 (K): H 8.340 8.340 8.402 -0.062 RESID 95 (A): N 127.620 127.620 122.765 4.855 RESID 95 (A): HA 4.270 4.270 4.293 -0.023 RESID 95 (A): CA 52.980 52.980 51.504 1.476 RESID 95 (A): CB 19.350 19.350 19.631 -0.281 RESID 95 (A): H 8.290 8.290 7.691 0.599 RESID 96 (L): N 123.670 123.670 121.757 1.913 RESID 96 (L): HA 4.300 4.300 4.084 0.216 RESID 96 (L): CA 56.530 56.530 55.154 1.376 RESID 96 (L): CB 42.650 42.650 40.829 1.821 RESID 96 (L): H 8.240 8.240 8.340 -0.100 RESID 97 (G): N 111.540 111.540 111.231 0.309 RESID 97 (G): CA 45.780 45.780 44.936 0.844 RESID 97 (G): H 8.400 8.400 7.830 0.570 RESID 98 (Y): N 122.570 122.570 119.337 3.233 RESID 98 (Y): HA 4.590 4.590 4.734 -0.144 RESID 98 (Y): CA 58.340 58.340 57.800 0.540 RESID 98 (Y): CB 39.150 39.150 42.646 -3.496 RESID 98 (Y): H 8.060 8.060 8.424 -0.364 RESID 99 (D): N 124.880 124.880 121.746 3.134 RESID 99 (D): HA 4.560 4.560 4.831 -0.271 RESID 99 (D): CA 55.400 55.400 52.447 2.953 RESID 99 (D): CB 41.650 41.650 42.699 -1.049 RESID 99 (D): H 8.350 8.350 8.730 -0.380 RESID 100 (G): N 110.340 110.340 108.075 2.265 RESID 100 (G): CA 45.610 45.610 44.901 0.709 RESID 100 (G): H 7.540 7.540 8.586 -1.046 N HA C CA CB H RESID 23 (S): 4.693 -0.397 ----- ----- ----- 0.705 RESID 26 (R): 5.802 -0.028 ----- 0.290 -1.372 -0.248 RESID 27 (T): 4.461 -0.397 ----- 0.683 -0.863 0.351 RESID 28 (L): 3.747 -0.214 ----- 1.306 0.316 -0.205 RESID 29 (E): 5.847 0.213 ----- 0.506 1.232 0.161 RESID 30 (Q): 4.194 0.319 ----- -0.686 1.466 0.013 RESID 31 (S): 8.324 0.151 ----- 0.830 1.321 0.759 RESID 32 (V): 1.584 -0.377 ----- 1.004 0.661 0.050 RESID 33 (G): 2.469 ----- ----- 0.355 ----- 0.390 RESID 34 (E): 2.176 -0.063 ----- 0.421 1.350 -0.488 RESID 35 (W): 4.253 -0.078 ----- 1.223 -0.859 0.307 RESID 36 (L): 4.012 -0.037 ----- -0.413 0.619 0.667 RESID 37 (E): 2.502 0.011 ----- -0.226 -0.150 -0.182 RESID 38 (S): 6.139 -0.041 ----- 1.317 0.102 0.002 RESID 39 (I): 2.667 0.155 ----- 0.072 -0.734 -0.280 RESID 40 (G): 3.248 ----- ----- 1.667 ----- -0.294 RESID 41 (L): 1.868 0.233 ----- -0.241 1.405 -0.518 RESID 42 (Q): 2.249 0.014 ----- -0.055 -0.769 1.142 RESID 43 (Q): ----- 0.176 ----- -0.227 -0.200 ----- RESID 44 (Y): 0.468 0.300 ----- 1.825 0.342 -0.429 RESID 45 (E): 3.790 -0.227 ----- 1.638 0.947 0.138 RESID 46 (S): 0.002 -0.190 ----- 1.613 ----- 0.631 RESID 47 (K): 0.938 -0.021 ----- 0.712 0.556 0.093 RESID 48 (L): 1.793 -0.062 ----- 2.667 -1.599 0.300 RESID 49 (L): 0.311 -0.501 ----- 1.485 -0.521 0.807 RESID 50 (L): 0.703 0.114 ----- -0.141 0.152 0.012 RESID 51 (N): 0.821 0.036 ----- 0.911 2.167 -0.362 RESID 52 (G): -0.152 ----- ----- -0.223 ----- -0.000 RESID 53 (F): 4.872 0.178 ----- 0.348 -1.477 0.659 RESID 54 (D): -1.763 0.043 ----- -1.401 0.926 -0.573 RESID 55 (D): 0.095 0.199 ----- ----- -0.413 -0.280 RESID 56 (V): ----- -0.295 ----- 0.978 0.398 0.477 RESID 57 (H): 6.564 -0.336 ----- ----- 0.622 0.253 RESID 58 (F): 2.317 -0.378 ----- 2.981 -1.285 0.188 RESID 59 (L): 1.212 -0.219 ----- -0.062 0.336 0.302 RESID 60 (G): 3.580 ----- ----- 0.918 ----- -0.578 RESID 61 (S): 0.435 0.163 ----- 0.764 -0.091 0.035 RESID 62 (N): ----- -0.054 ----- -0.792 -0.496 ----- RESID 63 (V): -1.858 0.217 ----- -1.786 0.395 -0.736 RESID 64 (M): 9.847 0.385 ----- -0.416 4.154 -0.277 RESID 65 (E): 5.897 0.214 ----- -0.870 1.046 0.797 RESID 66 (E): 4.524 -0.252 ----- 1.772 -0.129 0.393 RESID 67 (Q): 0.833 -0.333 ----- -0.344 0.923 0.705 RESID 68 (D): -0.289 0.056 ----- 0.207 1.020 -1.140 RESID 69 (L): -1.338 0.205 ----- -1.056 -0.266 -0.535 RESID 70 (R): 4.095 -0.077 ----- 0.995 0.248 0.671 RESID 71 (D): 3.271 0.030 ----- 0.575 -0.254 0.078 RESID 72 (I): 2.166 0.193 ----- -0.072 -0.323 -0.235 RESID 73 (G): 1.432 ----- ----- 1.341 ----- 0.338 RESID 74 (I): -1.575 0.696 ----- -1.037 -2.341 0.273 RESID 75 (S): ----- -0.682 ----- 1.503 -0.746 ----- RESID 76 (D): 3.718 0.109 ----- -1.619 0.208 -0.045 RESID 77 (P): ----- -0.260 ----- 0.199 2.226 ----- RESID 78 (Q): 4.426 -0.023 ----- 1.140 -0.520 -0.690 RESID 79 (H): 7.885 -0.269 ----- 0.926 0.777 0.121 RESID 80 (R): -2.363 -0.431 ----- 2.500 1.179 0.020 RESID 81 (R): -0.310 -0.236 ----- 1.897 0.201 -0.295 RESID 82 (K): 1.829 -0.080 ----- -0.043 1.205 0.121 RESID 83 (L): 3.146 -0.246 ----- 1.353 1.445 0.619 RESID 84 (L): 1.582 -0.381 ----- 1.788 -0.287 0.591 RESID 85 (Q): -0.305 -0.073 ----- -0.014 -0.142 -0.039 RESID 86 (A): 3.738 -0.017 ----- 0.543 0.369 0.239 RESID 87 (A): 4.530 -0.068 ----- 1.076 -0.471 0.790 RESID 88 (R): 0.821 0.081 ----- -0.140 -0.291 0.218 RESID 89 (S): 1.198 -0.110 ----- 1.289 0.729 -0.065 RESID 90 (L): 2.584 0.030 ----- -0.438 -0.358 -0.027 RESID 91 (P): ----- -0.150 ----- -0.778 0.377 ----- RESID 92 (K): 6.777 -0.153 ----- 1.605 2.620 0.571 RESID 93 (V): 0.769 0.029 ----- 1.521 -0.704 0.650 RESID 94 (K): -0.043 0.115 ----- -0.807 1.574 -0.062 RESID 95 (A): 4.855 -0.023 ----- 1.476 -0.281 0.599 RESID 96 (L): 1.913 0.216 ----- 1.376 1.821 -0.100 RESID 97 (G): 0.309 ----- ----- 0.844 ----- 0.570 RESID 98 (Y): 3.233 -0.144 ----- 0.540 -3.496 -0.364 RESID 99 (D): 3.134 -0.271 ----- 2.953 -1.049 -0.380 RESID 100 (G): 2.265 ----- ----- 0.709 ----- -1.046 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 70 Average Difference: -2.556 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 84 Average Difference: 0.026 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 74 Average Difference: -0.593 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 68 Average Difference: -0.241 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 71 Average Difference: -0.089 +/- 0.472 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.304 0.206 RESID 22 (I): CA 63.400 63.400 61.625 1.775 RESID 22 (I): CB 39.150 39.150 38.347 0.803 RESID 23 (S): N 120.770 120.770 115.130 5.640 RESID 23 (S): HA 4.170 4.170 4.292 -0.122 RESID 23 (S): H 8.370 8.370 8.205 0.165 RESID 26 (R): N 123.960 123.960 122.191 1.769 RESID 26 (R): HA 4.420 4.420 4.676 -0.256 RESID 26 (R): CA 56.400 56.400 56.210 0.190 RESID 26 (R): CB 30.220 30.220 31.669 -1.449 RESID 26 (R): H 8.160 8.160 8.033 0.127 RESID 27 (T): N 117.400 117.400 115.095 2.305 RESID 27 (T): HA 4.240 4.240 4.678 -0.438 RESID 27 (T): CA 61.710 61.710 61.179 0.531 RESID 27 (T): CB 70.280 70.280 69.805 0.475 RESID 27 (T): H 8.150 8.150 7.978 0.172 RESID 28 (L): N 125.240 125.240 120.867 4.373 RESID 28 (L): HA 4.300 4.300 4.934 -0.634 RESID 28 (L): CA 55.800 55.800 54.133 1.667 RESID 28 (L): CB 42.650 42.650 42.789 -0.139 RESID 28 (L): H 8.230 8.230 8.770 -0.540 RESID 29 (E): N 123.420 123.420 117.471 5.949 RESID 29 (E): HA 4.300 4.300 4.344 -0.044 RESID 29 (E): CA 57.130 57.130 55.532 1.599 RESID 29 (E): CB 30.340 30.340 29.221 1.119 RESID 29 (E): H 8.360 8.360 8.595 -0.235 RESID 30 (Q): N 122.830 122.830 119.883 2.947 RESID 30 (Q): HA 4.540 4.540 4.235 0.305 RESID 30 (Q): CA 55.920 55.920 56.619 -0.699 RESID 30 (Q): CB 31.300 31.300 29.482 1.818 RESID 30 (Q): H 8.090 8.090 7.907 0.183 RESID 31 (S): N 120.590 120.590 118.237 2.353 RESID 31 (S): HA 4.700 4.700 4.713 -0.013 RESID 31 (S): CA 57.610 57.610 56.215 1.395 RESID 31 (S): CB 65.900 65.900 65.263 0.637 RESID 31 (S): H 8.760 8.760 8.335 0.425 RESID 32 (V): N 124.160 124.160 122.580 1.580 RESID 32 (V): HA 3.770 3.770 4.065 -0.295 RESID 32 (V): CA 67.630 67.630 67.150 0.480 RESID 32 (V): CB 32.270 32.270 31.577 0.693 RESID 32 (V): H 9.030 9.030 8.969 0.061 RESID 33 (G): N 110.070 110.070 107.788 2.282 RESID 33 (G): CA 48.200 48.200 47.804 0.396 RESID 33 (G): H 9.020 9.020 8.432 0.588 RESID 34 (E): N 124.850 124.850 123.316 1.534 RESID 34 (E): HA 4.080 4.080 4.065 0.015 RESID 34 (E): CA 59.420 59.420 58.758 0.662 RESID 34 (E): CB 30.340 30.340 28.787 1.554 RESID 34 (E): H 7.960 7.960 8.354 -0.394 RESID 35 (W): N 125.670 125.670 121.355 4.315 RESID 35 (W): HA 4.240 4.240 4.599 -0.359 RESID 35 (W): CA 61.710 61.710 59.945 1.765 RESID 35 (W): CB 28.280 28.280 29.044 -0.764 RESID 35 (W): H 8.580 8.580 8.455 0.125 RESID 36 (L): N 121.440 121.440 118.657 2.783 RESID 36 (L): HA 3.350 3.350 3.417 -0.067 RESID 36 (L): CA 57.370 57.370 57.781 -0.411 RESID 36 (L): CB 41.920 41.920 41.252 0.668 RESID 36 (L): H 9.130 9.130 8.386 0.744 RESID 37 (E): N 122.290 122.290 119.678 2.612 RESID 37 (E): HA 4.010 4.010 4.010 0.000 RESID 37 (E): CA 59.060 59.060 59.279 -0.219 RESID 37 (E): CB 29.060 29.060 29.211 -0.151 RESID 37 (E): H 8.250 8.250 8.440 -0.190 RESID 38 (S): N 118.850 118.850 112.930 5.920 RESID 38 (S): HA 4.280 4.280 4.329 -0.049 RESID 38 (S): CA 61.820 61.820 60.526 1.294 RESID 38 (S): CB 63.650 63.650 63.332 0.318 RESID 38 (S): H 7.850 7.850 7.735 0.115 RESID 39 (I): N 115.190 115.190 113.993 1.197 RESID 39 (I): HA 4.510 4.510 4.491 0.019 RESID 39 (I): CA 60.990 60.990 60.979 0.011 RESID 39 (I): CB 38.660 38.660 39.959 -1.299 RESID 39 (I): H 6.940 6.940 7.256 -0.316 RESID 40 (G): N 112.250 112.250 108.977 3.273 RESID 40 (G): CA 47.180 47.180 45.264 1.916 RESID 40 (G): H 7.630 7.630 8.047 -0.417 RESID 41 (L): N 121.470 121.470 120.249 1.221 RESID 41 (L): HA 4.770 4.770 4.539 0.231 RESID 41 (L): CA 53.630 53.630 53.364 0.266 RESID 41 (L): CB 43.130 43.130 42.469 0.661 RESID 41 (L): H 7.810 7.810 8.289 -0.479 RESID 42 (Q): N 122.310 122.310 119.937 2.373 RESID 42 (Q): HA 3.890 3.890 3.872 0.018 RESID 42 (Q): CA 59.410 59.410 59.438 -0.028 RESID 42 (Q): CB 27.560 27.560 28.267 -0.708 RESID 42 (Q): H 9.070 9.070 7.960 1.110 RESID 43 (Q): HA 4.240 4.240 4.069 0.171 RESID 43 (Q): CA 58.000 58.000 58.424 -0.424 RESID 43 (Q): CB 27.320 27.320 27.746 -0.426 RESID 44 (Y): N 121.180 121.180 120.532 0.648 RESID 44 (Y): HA 4.790 4.790 4.439 0.351 RESID 44 (Y): CA 58.580 58.580 58.527 0.053 RESID 44 (Y): CB 38.300 38.300 38.275 0.025 RESID 44 (Y): H 7.640 7.640 8.051 -0.411 RESID 45 (E): N 124.810 124.810 121.448 3.362 RESID 45 (E): HA 3.610 3.610 3.831 -0.221 RESID 45 (E): CA 61.590 61.590 60.277 1.313 RESID 45 (E): CB 30.090 30.090 29.401 0.689 RESID 45 (E): H 7.850 7.850 7.809 0.041 RESID 46 (S): N 114.660 114.660 114.960 -0.300 RESID 46 (S): HA 4.000 4.000 4.111 -0.111 RESID 46 (S): CA 62.920 62.920 61.086 1.834 RESID 46 (S): H 8.790 8.790 8.284 0.506 RESID 47 (K): N 122.810 122.810 122.103 0.707 RESID 47 (K): HA 4.120 4.120 4.131 -0.011 RESID 47 (K): CA 59.560 59.560 59.160 0.400 RESID 47 (K): CB 32.950 32.950 32.527 0.423 RESID 47 (K): H 7.810 7.810 8.024 -0.214 RESID 48 (L): N 121.420 121.420 119.421 1.999 RESID 48 (L): HA 4.210 4.210 4.299 -0.089 RESID 48 (L): CA 59.420 59.420 56.558 2.862 RESID 48 (L): CB 40.350 40.350 42.162 -1.812 RESID 48 (L): H 8.010 8.010 8.197 -0.187 RESID 49 (L): N 121.260 121.260 120.469 0.791 RESID 49 (L): HA 3.890 3.890 4.506 -0.616 RESID 49 (L): CA 59.060 59.060 57.552 1.508 RESID 49 (L): CB 41.920 41.920 42.747 -0.827 RESID 49 (L): H 8.520 8.520 7.630 0.890 RESID 50 (L): N 121.260 121.260 120.642 0.618 RESID 50 (L): HA 4.220 4.220 4.197 0.022 RESID 50 (L): CA 57.010 57.010 56.902 0.108 RESID 50 (L): CB 42.160 42.160 41.339 0.821 RESID 50 (L): H 8.530 8.530 8.683 -0.153 RESID 51 (N): N 116.660 116.660 117.100 -0.440 RESID 51 (N): HA 4.840 4.840 4.817 0.023 RESID 51 (N): CA 54.110 54.110 53.137 0.973 RESID 51 (N): CB 40.960 40.960 38.901 2.059 RESID 51 (N): H 7.280 7.280 7.699 -0.419 RESID 52 (G): N 107.530 107.530 107.490 0.040 RESID 52 (G): CA 46.130 46.130 46.124 0.006 RESID 52 (G): H 7.720 7.720 7.831 -0.111 RESID 53 (F): N 123.430 123.430 118.431 4.999 RESID 53 (F): HA 4.800 4.800 4.606 0.194 RESID 53 (F): CA 56.650 56.650 57.121 -0.471 RESID 53 (F): CB 38.100 38.100 40.220 -2.120 RESID 53 (F): H 8.210 8.210 7.695 0.515 RESID 54 (D): N 117.170 117.170 120.355 -3.185 RESID 54 (D): HA 4.570 4.570 4.850 -0.280 RESID 54 (D): CA 53.990 53.990 54.517 -0.527 RESID 54 (D): CB 41.800 41.800 41.319 0.481 RESID 54 (D): H 7.720 7.720 8.258 -0.538 RESID 55 (D): N 121.390 121.390 119.345 2.045 RESID 55 (D): HA 4.660 4.660 4.818 -0.158 RESID 55 (D): CB 39.270 39.270 40.483 -1.213 RESID 55 (D): H 7.830 7.830 7.960 -0.130 RESID 56 (V): HA 3.410 3.410 3.650 -0.240 RESID 56 (V): CA 66.060 66.060 65.252 0.808 RESID 56 (V): CB 31.780 31.780 31.898 -0.118 RESID 56 (V): H 8.800 8.800 8.673 0.127 RESID 57 (H): N 121.390 121.390 114.043 7.347 RESID 57 (H): HA 4.200 4.200 4.459 -0.259 RESID 57 (H): CB 29.130 29.130 28.385 0.745 RESID 57 (H): H 8.390 8.390 7.897 0.493 RESID 58 (F): N 121.980 121.980 118.882 3.098 RESID 58 (F): HA 4.360 4.360 4.604 -0.244 RESID 58 (F): CA 60.150 60.150 58.406 1.744 RESID 58 (F): CB 39.870 39.870 41.469 -1.599 RESID 58 (F): H 7.930 7.930 7.903 0.027 RESID 59 (L): N 121.800 121.800 120.339 1.461 RESID 59 (L): HA 4.040 4.040 4.234 -0.194 RESID 59 (L): CA 57.730 57.730 57.880 -0.150 RESID 59 (L): CB 41.920 41.920 41.050 0.870 RESID 59 (L): H 7.730 7.730 7.577 0.153 RESID 60 (G): N 106.180 106.180 104.064 2.116 RESID 60 (G): CA 46.100 46.100 45.215 0.885 RESID 60 (G): H 7.800 7.800 8.452 -0.652 RESID 61 (S): N 116.150 116.150 114.923 1.227 RESID 61 (S): HA 4.770 4.770 4.521 0.249 RESID 61 (S): CA 59.370 59.370 59.126 0.244 RESID 61 (S): CB 64.450 64.450 64.423 0.027 RESID 61 (S): H 7.610 7.610 7.884 -0.274 RESID 62 (N): HA 4.670 4.670 4.705 -0.035 RESID 62 (N): CA 53.870 53.870 54.780 -0.910 RESID 62 (N): CB 39.150 39.150 39.386 -0.236 RESID 63 (V): N 120.030 120.030 120.296 -0.266 RESID 63 (V): HA 4.090 4.090 3.936 0.154 RESID 63 (V): CA 62.680 62.680 64.034 -1.355 RESID 63 (V): CB 32.870 32.870 32.599 0.271 RESID 63 (V): H 7.770 7.770 8.450 -0.680 RESID 64 (M): N 125.400 125.400 116.303 9.097 RESID 64 (M): HA 4.460 4.460 4.136 0.324 RESID 64 (M): CA 55.610 55.610 56.049 -0.439 RESID 64 (M): CB 34.400 34.400 30.412 3.988 RESID 64 (M): H 7.900 7.900 8.038 -0.138 RESID 65 (E): N 124.210 124.210 119.065 5.145 RESID 65 (E): HA 4.680 4.680 4.455 0.225 RESID 65 (E): CA 54.720 54.720 56.146 -1.426 RESID 65 (E): CB 33.000 33.000 31.488 1.512 RESID 65 (E): H 8.810 8.810 7.971 0.839 RESID 66 (E): N 125.500 125.500 120.519 4.981 RESID 66 (E): HA 3.660 3.660 3.801 -0.141 RESID 66 (E): CA 61.620 61.620 59.897 1.723 RESID 66 (E): CB 29.250 29.250 29.276 -0.026 RESID 66 (E): H 9.290 9.290 8.827 0.463 RESID 67 (Q): N 119.780 119.780 119.334 0.446 RESID 67 (Q): HA 3.740 3.740 4.135 -0.395 RESID 67 (Q): CA 59.060 59.060 59.150 -0.090 RESID 67 (Q): CB 29.080 29.080 27.990 1.090 RESID 67 (Q): H 9.090 9.090 8.408 0.682 RESID 68 (D): N 119.450 119.450 119.286 0.164 RESID 68 (D): HA 4.460 4.460 4.412 0.048 RESID 68 (D): CA 57.800 57.800 57.121 0.679 RESID 68 (D): CB 41.390 41.390 40.351 1.039 RESID 68 (D): H 7.400 7.400 8.420 -1.020 RESID 69 (L): N 116.950 116.950 118.640 -1.690 RESID 69 (L): HA 4.140 4.140 3.876 0.264 RESID 69 (L): CA 56.530 56.530 57.695 -1.165 RESID 69 (L): CB 41.560 41.560 41.651 -0.091 RESID 69 (L): H 7.180 7.180 7.877 -0.697 RESID 70 (R): N 123.140 123.140 119.350 3.790 RESID 70 (R): HA 3.920 3.920 4.068 -0.148 RESID 70 (R): CA 59.780 59.780 59.015 0.765 RESID 70 (R): CB 30.220 30.220 30.014 0.206 RESID 70 (R): H 7.990 7.990 7.530 0.460 RESID 71 (D): N 121.960 121.960 120.434 1.526 RESID 71 (D): HA 4.450 4.450 4.447 0.003 RESID 71 (D): CA 57.360 57.360 56.936 0.424 RESID 71 (D): CB 40.550 40.550 41.054 -0.504 RESID 71 (D): H 8.460 8.460 8.550 -0.090 RESID 72 (I): N 112.900 112.900 112.099 0.801 RESID 72 (I): HA 4.490 4.490 4.263 0.227 RESID 72 (I): CA 61.960 61.960 61.689 0.271 RESID 72 (I): CB 38.300 38.300 38.164 0.136 RESID 72 (I): H 7.180 7.180 7.467 -0.287 RESID 73 (G): N 108.400 108.400 108.084 0.316 RESID 73 (G): CA 46.150 46.150 44.854 1.296 RESID 73 (G): H 7.650 7.650 7.540 0.110 RESID 74 (I): N 123.110 123.110 124.897 -1.787 RESID 74 (I): HA 4.130 4.130 3.422 0.708 RESID 74 (I): CA 61.230 61.230 62.234 -1.004 RESID 74 (I): CB 34.440 34.440 36.418 -1.978 RESID 74 (I): H 7.860 7.860 7.698 0.162 RESID 75 (S): HA 3.820 3.820 4.531 -0.711 RESID 75 (S): CA 59.540 59.540 57.484 2.055 RESID 75 (S): CB 63.630 63.630 64.489 -0.859 RESID 76 (D): N 127.640 127.640 123.709 3.931 RESID 76 (D): HA 4.800 4.800 4.856 -0.056 RESID 76 (D): CA 52.300 52.300 51.788 0.511 RESID 76 (D): CB 42.040 42.040 42.484 -0.445 RESID 76 (D): H 8.000 8.000 7.919 0.081 RESID 77 (P): HA 3.990 3.990 4.270 -0.280 RESID 77 (P): CA 65.580 65.580 65.439 0.141 RESID 77 (P): CB 34.440 34.440 31.988 2.452 RESID 78 (Q): N 120.390 120.390 116.141 4.249 RESID 78 (Q): HA 4.150 4.150 4.187 -0.037 RESID 78 (Q): CA 59.180 59.180 58.342 0.838 RESID 78 (Q): CB 27.800 27.800 27.749 0.051 RESID 78 (Q): H 8.200 8.200 8.906 -0.706 RESID 79 (H): N 123.160 123.160 117.267 5.893 RESID 79 (H): HA 4.400 4.400 4.566 -0.166 RESID 79 (H): CA 57.490 57.490 56.536 0.954 RESID 79 (H): CB 31.180 31.180 30.281 0.899 RESID 79 (H): H 8.060 8.060 8.043 0.017 RESID 80 (R): N 118.250 118.250 120.639 -2.389 RESID 80 (R): HA 3.760 3.760 4.177 -0.417 RESID 80 (R): CA 61.840 61.840 59.364 2.476 RESID 80 (R): CB 31.780 31.780 30.599 1.181 RESID 80 (R): H 8.060 8.060 8.004 0.056 RESID 81 (R): N 118.850 118.850 119.077 -0.227 RESID 81 (R): HA 3.930 3.930 4.140 -0.210 RESID 81 (R): CA 60.270 60.270 58.971 1.299 RESID 81 (R): CB 30.220 30.220 30.073 0.147 RESID 81 (R): H 7.700 7.700 8.009 -0.309 RESID 82 (K): N 121.700 121.700 120.065 1.635 RESID 82 (K): HA 4.050 4.050 4.099 -0.049 RESID 82 (K): CA 59.660 59.660 59.653 0.007 RESID 82 (K): CB 33.110 33.110 31.986 1.124 RESID 82 (K): H 8.030 8.030 8.019 0.011 RESID 83 (L): N 122.310 122.310 119.389 2.921 RESID 83 (L): HA 3.810 3.810 4.024 -0.214 RESID 83 (L): CA 58.460 58.460 57.479 0.981 RESID 83 (L): CB 42.650 42.650 42.062 0.588 RESID 83 (L): H 8.130 8.130 7.471 0.659 RESID 84 (L): N 119.760 119.760 118.020 1.740 RESID 84 (L): HA 3.970 3.970 4.273 -0.303 RESID 84 (L): CA 58.340 58.340 56.831 1.509 RESID 84 (L): CB 42.040 42.040 41.990 0.050 RESID 84 (L): H 8.030 8.030 7.479 0.551 RESID 85 (Q): N 119.520 119.520 120.183 -0.663 RESID 85 (Q): HA 4.000 4.000 4.150 -0.150 RESID 85 (Q): CA 59.000 59.000 59.134 -0.134 RESID 85 (Q): CB 28.890 28.890 28.982 -0.092 RESID 85 (Q): H 8.340 8.340 8.289 0.051 RESID 86 (A): N 124.280 124.280 121.607 2.673 RESID 86 (A): HA 4.290 4.290 4.351 -0.061 RESID 86 (A): CA 55.200 55.200 54.490 0.710 RESID 86 (A): CB 19.350 19.350 18.689 0.661 RESID 86 (A): H 8.320 8.320 8.461 -0.141 RESID 87 (A): N 124.840 124.840 121.164 3.676 RESID 87 (A): HA 4.050 4.050 4.219 -0.169 RESID 87 (A): CA 55.320 55.320 54.131 1.189 RESID 87 (A): CB 18.150 18.150 19.208 -1.058 RESID 87 (A): H 8.770 8.770 7.805 0.965 RESID 88 (R): N 118.020 118.020 118.831 -0.811 RESID 88 (R): HA 4.240 4.240 4.223 0.017 RESID 88 (R): CA 58.090 58.090 58.209 -0.119 RESID 88 (R): CB 30.440 30.440 30.388 0.052 RESID 88 (R): H 8.010 8.010 7.927 0.083 RESID 89 (S): N 115.060 115.060 114.212 0.848 RESID 89 (S): HA 4.530 4.530 4.307 0.223 RESID 89 (S): CA 58.630 58.630 58.923 -0.293 RESID 89 (S): CB 64.370 64.370 63.431 0.940 RESID 89 (S): H 7.620 7.620 7.765 -0.145 RESID 90 (L): N 126.540 126.540 123.816 2.724 RESID 90 (L): HA 4.410 4.410 4.276 0.134 RESID 90 (L): CA 54.470 54.470 54.382 0.088 RESID 90 (L): CB 41.440 41.440 41.810 -0.370 RESID 90 (L): H 7.350 7.350 7.131 0.219 RESID 91 (P): HA 4.390 4.390 4.486 -0.096 RESID 91 (P): CA 63.280 63.280 62.360 0.920 RESID 91 (P): CB 32.510 32.510 32.157 0.353 RESID 92 (K): N 122.480 122.480 119.799 2.681 RESID 92 (K): HA 4.320 4.320 4.050 0.270 RESID 92 (K): CA 56.280 56.280 56.585 -0.305 RESID 92 (K): CB 33.350 33.350 32.373 0.977 RESID 92 (K): H 8.330 8.330 8.397 -0.067 RESID 93 (V): N 122.310 122.310 120.004 2.306 RESID 93 (V): HA 4.070 4.070 4.277 -0.207 RESID 93 (V): CA 63.130 63.130 61.253 1.877 RESID 93 (V): CB 33.230 33.230 33.710 -0.480 RESID 93 (V): H 8.060 8.060 7.940 0.120 RESID 94 (K): N 127.330 127.330 123.977 3.353 RESID 94 (K): HA 4.290 4.290 4.080 0.210 RESID 94 (K): CA 56.530 56.530 57.127 -0.597 RESID 94 (K): CB 33.470 33.470 31.683 1.787 RESID 94 (K): H 8.340 8.340 8.703 -0.363 RESID 95 (A): N 127.620 127.620 120.440 7.180 RESID 95 (A): HA 4.270 4.270 4.444 -0.174 RESID 95 (A): CA 52.980 52.980 52.172 0.808 RESID 95 (A): CB 19.350 19.350 19.340 0.010 RESID 95 (A): H 8.290 8.290 8.314 -0.024 RESID 96 (L): N 123.670 123.670 120.753 2.917 RESID 96 (L): HA 4.300 4.300 4.313 -0.013 RESID 96 (L): CA 56.530 56.530 54.503 2.027 RESID 96 (L): CB 42.650 42.650 42.934 -0.284 RESID 96 (L): H 8.240 8.240 7.584 0.656 RESID 97 (G): N 111.540 111.540 108.139 3.401 RESID 97 (G): CA 45.780 45.780 46.399 -0.619 RESID 97 (G): H 8.400 8.400 8.332 0.068 RESID 98 (Y): N 122.570 122.570 125.340 -2.770 RESID 98 (Y): HA 4.590 4.590 4.471 0.119 RESID 98 (Y): CA 58.340 58.340 56.758 1.583 RESID 98 (Y): CB 39.150 39.150 41.127 -1.977 RESID 98 (Y): H 8.060 8.060 7.936 0.124 RESID 99 (D): N 124.880 124.880 123.533 1.347 RESID 99 (D): HA 4.560 4.560 4.468 0.092 RESID 99 (D): CA 55.400 55.400 53.230 2.170 RESID 99 (D): CB 41.650 41.650 41.037 0.613 RESID 99 (D): H 8.350 8.350 7.893 0.457 RESID 100 (G): N 110.340 110.340 110.619 -0.279 RESID 100 (G): CA 45.610 45.610 44.440 1.170 RESID 100 (G): H 7.540 7.540 8.216 -0.676 N HA C CA CB H RESID 23 (S): 5.640 -0.122 ----- ----- ----- 0.165 RESID 26 (R): 1.769 -0.256 ----- 0.190 -1.449 0.127 RESID 27 (T): 2.305 -0.438 ----- 0.531 0.475 0.172 RESID 28 (L): 4.373 -0.634 ----- 1.667 -0.139 -0.540 RESID 29 (E): 5.949 -0.044 ----- 1.599 1.119 -0.235 RESID 30 (Q): 2.947 0.305 ----- -0.699 1.818 0.183 RESID 31 (S): 2.353 -0.013 ----- 1.395 0.637 0.425 RESID 32 (V): 1.580 -0.295 ----- 0.480 0.693 0.061 RESID 33 (G): 2.282 ----- ----- 0.396 ----- 0.588 RESID 34 (E): 1.534 0.015 ----- 0.662 1.554 -0.394 RESID 35 (W): 4.315 -0.359 ----- 1.765 -0.764 0.125 RESID 36 (L): 2.783 -0.067 ----- -0.411 0.668 0.744 RESID 37 (E): 2.612 0.000 ----- -0.219 -0.151 -0.190 RESID 38 (S): 5.920 -0.049 ----- 1.294 0.318 0.115 RESID 39 (I): 1.197 0.019 ----- 0.011 -1.299 -0.316 RESID 40 (G): 3.273 ----- ----- 1.916 ----- -0.417 RESID 41 (L): 1.221 0.231 ----- 0.266 0.661 -0.479 RESID 42 (Q): 2.373 0.018 ----- -0.028 -0.708 1.110 RESID 43 (Q): ----- 0.171 ----- -0.424 -0.426 ----- RESID 44 (Y): 0.648 0.351 ----- 0.053 0.025 -0.411 RESID 45 (E): 3.362 -0.221 ----- 1.313 0.689 0.041 RESID 46 (S): -0.300 -0.111 ----- 1.834 ----- 0.506 RESID 47 (K): 0.707 -0.011 ----- 0.400 0.423 -0.214 RESID 48 (L): 1.999 -0.089 ----- 2.862 -1.812 -0.187 RESID 49 (L): 0.791 -0.616 ----- 1.508 -0.827 0.890 RESID 50 (L): 0.618 0.022 ----- 0.108 0.821 -0.153 RESID 51 (N): -0.440 0.023 ----- 0.973 2.059 -0.419 RESID 52 (G): 0.040 ----- ----- 0.006 ----- -0.111 RESID 53 (F): 4.999 0.194 ----- -0.471 -2.120 0.515 RESID 54 (D): -3.185 -0.280 ----- -0.527 0.481 -0.538 RESID 55 (D): 2.045 -0.158 ----- ----- -1.213 -0.130 RESID 56 (V): ----- -0.240 ----- 0.808 -0.118 0.127 RESID 57 (H): 7.347 -0.259 ----- ----- 0.745 0.493 RESID 58 (F): 3.098 -0.244 ----- 1.744 -1.599 0.027 RESID 59 (L): 1.461 -0.194 ----- -0.150 0.870 0.153 RESID 60 (G): 2.116 ----- ----- 0.885 ----- -0.652 RESID 61 (S): 1.227 0.249 ----- 0.244 0.027 -0.274 RESID 62 (N): ----- -0.035 ----- -0.910 -0.236 ----- RESID 63 (V): -0.266 0.154 ----- -1.355 0.271 -0.680 RESID 64 (M): 9.097 0.324 ----- -0.439 3.988 -0.138 RESID 65 (E): 5.145 0.225 ----- -1.426 1.512 0.839 RESID 66 (E): 4.981 -0.141 ----- 1.723 -0.026 0.463 RESID 67 (Q): 0.446 -0.395 ----- -0.090 1.090 0.682 RESID 68 (D): 0.164 0.048 ----- 0.679 1.039 -1.020 RESID 69 (L): -1.690 0.264 ----- -1.165 -0.091 -0.697 RESID 70 (R): 3.790 -0.148 ----- 0.765 0.206 0.460 RESID 71 (D): 1.526 0.003 ----- 0.424 -0.504 -0.090 RESID 72 (I): 0.801 0.227 ----- 0.271 0.136 -0.287 RESID 73 (G): 0.316 ----- ----- 1.296 ----- 0.110 RESID 74 (I): -1.787 0.708 ----- -1.004 -1.978 0.162 RESID 75 (S): ----- -0.711 ----- 2.055 -0.859 ----- RESID 76 (D): 3.931 -0.056 ----- 0.511 -0.445 0.081 RESID 77 (P): ----- -0.280 ----- 0.141 2.452 ----- RESID 78 (Q): 4.249 -0.037 ----- 0.838 0.051 -0.706 RESID 79 (H): 5.893 -0.166 ----- 0.954 0.899 0.017 RESID 80 (R): -2.389 -0.417 ----- 2.476 1.181 0.056 RESID 81 (R): -0.227 -0.210 ----- 1.299 0.147 -0.309 RESID 82 (K): 1.635 -0.049 ----- 0.007 1.124 0.011 RESID 83 (L): 2.921 -0.214 ----- 0.981 0.588 0.659 RESID 84 (L): 1.740 -0.303 ----- 1.509 0.050 0.551 RESID 85 (Q): -0.663 -0.150 ----- -0.134 -0.092 0.051 RESID 86 (A): 2.673 -0.061 ----- 0.710 0.661 -0.141 RESID 87 (A): 3.676 -0.169 ----- 1.189 -1.058 0.965 RESID 88 (R): -0.811 0.017 ----- -0.119 0.052 0.083 RESID 89 (S): 0.848 0.223 ----- -0.293 0.940 -0.145 RESID 90 (L): 2.724 0.134 ----- 0.088 -0.370 0.219 RESID 91 (P): ----- -0.096 ----- 0.920 0.353 ----- RESID 92 (K): 2.681 0.270 ----- -0.305 0.977 -0.067 RESID 93 (V): 2.306 -0.207 ----- 1.877 -0.480 0.120 RESID 94 (K): 3.353 0.210 ----- -0.597 1.787 -0.363 RESID 95 (A): 7.180 -0.174 ----- 0.808 0.010 -0.024 RESID 96 (L): 2.917 -0.013 ----- 2.027 -0.284 0.656 RESID 97 (G): 3.401 ----- ----- -0.619 ----- 0.068 RESID 98 (Y): -2.770 0.119 ----- 1.583 -1.977 0.124 RESID 99 (D): 1.347 0.092 ----- 2.170 0.613 0.457 RESID 100 (G): -0.279 ----- ----- 1.170 ----- -0.676 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 70 Average Difference: -2.140 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 84 Average Difference: 0.023 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 74 Average Difference: -0.592 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 68 Average Difference: -0.206 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 71 Average Difference: -0.034 +/- 0.442 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.658 -0.148 RESID 22 (I): CA 63.400 63.400 61.556 1.844 RESID 22 (I): CB 39.150 39.150 38.676 0.474 RESID 23 (S): N 120.770 120.770 116.044 4.726 RESID 23 (S): HA 4.170 4.170 4.263 -0.093 RESID 23 (S): H 8.370 8.370 8.152 0.218 RESID 26 (R): N 123.960 123.960 120.518 3.442 RESID 26 (R): HA 4.420 4.420 4.566 -0.146 RESID 26 (R): CA 56.400 56.400 55.992 0.408 RESID 26 (R): CB 30.220 30.220 31.565 -1.345 RESID 26 (R): H 8.160 8.160 8.097 0.063 RESID 27 (T): N 117.400 117.400 114.122 3.278 RESID 27 (T): HA 4.240 4.240 4.673 -0.433 RESID 27 (T): CA 61.710 61.710 61.220 0.490 RESID 27 (T): CB 70.280 70.280 70.549 -0.269 RESID 27 (T): H 8.150 8.150 8.221 -0.071 RESID 28 (L): N 125.240 125.240 121.899 3.341 RESID 28 (L): HA 4.300 4.300 4.470 -0.170 RESID 28 (L): CA 55.800 55.800 54.824 0.976 RESID 28 (L): CB 42.650 42.650 41.821 0.829 RESID 28 (L): H 8.230 8.230 8.245 -0.015 RESID 29 (E): N 123.420 123.420 115.264 8.156 RESID 29 (E): HA 4.300 4.300 4.059 0.241 RESID 29 (E): CA 57.130 57.130 57.153 -0.023 RESID 29 (E): CB 30.340 30.340 27.971 2.369 RESID 29 (E): H 8.360 8.360 8.188 0.172 RESID 30 (Q): N 122.830 122.830 116.597 6.233 RESID 30 (Q): HA 4.540 4.540 4.547 -0.007 RESID 30 (Q): CA 55.920 55.920 54.754 1.166 RESID 30 (Q): CB 31.300 31.300 30.849 0.451 RESID 30 (Q): H 8.090 8.090 7.802 0.288 RESID 31 (S): N 120.590 120.590 113.857 6.733 RESID 31 (S): HA 4.700 4.700 4.682 0.018 RESID 31 (S): CA 57.610 57.610 56.270 1.341 RESID 31 (S): CB 65.900 65.900 65.246 0.654 RESID 31 (S): H 8.760 8.760 7.927 0.833 RESID 32 (V): N 124.160 124.160 122.716 1.444 RESID 32 (V): HA 3.770 3.770 4.079 -0.309 RESID 32 (V): CA 67.630 67.630 67.293 0.337 RESID 32 (V): CB 32.270 32.270 31.814 0.456 RESID 32 (V): H 9.030 9.030 8.984 0.046 RESID 33 (G): N 110.070 110.070 107.589 2.481 RESID 33 (G): CA 48.200 48.200 47.898 0.302 RESID 33 (G): H 9.020 9.020 8.641 0.379 RESID 34 (E): N 124.850 124.850 123.064 1.786 RESID 34 (E): HA 4.080 4.080 4.120 -0.040 RESID 34 (E): CA 59.420 59.420 59.244 0.176 RESID 34 (E): CB 30.340 30.340 29.064 1.276 RESID 34 (E): H 7.960 7.960 8.597 -0.637 RESID 35 (W): N 125.670 125.670 121.233 4.437 RESID 35 (W): HA 4.240 4.240 4.330 -0.090 RESID 35 (W): CA 61.710 61.710 60.342 1.368 RESID 35 (W): CB 28.280 28.280 29.100 -0.820 RESID 35 (W): H 8.580 8.580 8.296 0.284 RESID 36 (L): N 121.440 121.440 118.621 2.819 RESID 36 (L): HA 3.350 3.350 3.405 -0.055 RESID 36 (L): CA 57.370 57.370 57.810 -0.440 RESID 36 (L): CB 41.920 41.920 41.237 0.683 RESID 36 (L): H 9.130 9.130 8.501 0.629 RESID 37 (E): N 122.290 122.290 119.818 2.472 RESID 37 (E): HA 4.010 4.010 4.002 0.008 RESID 37 (E): CA 59.060 59.060 59.333 -0.273 RESID 37 (E): CB 29.060 29.060 29.236 -0.176 RESID 37 (E): H 8.250 8.250 8.463 -0.213 RESID 38 (S): N 118.850 118.850 113.176 5.674 RESID 38 (S): HA 4.280 4.280 4.324 -0.044 RESID 38 (S): CA 61.820 61.820 60.789 1.031 RESID 38 (S): CB 63.650 63.650 63.445 0.205 RESID 38 (S): H 7.850 7.850 7.780 0.070 RESID 39 (I): N 115.190 115.190 114.128 1.062 RESID 39 (I): HA 4.510 4.510 4.526 -0.016 RESID 39 (I): CA 60.990 60.990 60.974 0.016 RESID 39 (I): CB 38.660 38.660 39.647 -0.987 RESID 39 (I): H 6.940 6.940 7.229 -0.289 RESID 40 (G): N 112.250 112.250 108.965 3.285 RESID 40 (G): CA 47.180 47.180 45.300 1.881 RESID 40 (G): H 7.630 7.630 8.019 -0.389 RESID 41 (L): N 121.470 121.470 120.167 1.303 RESID 41 (L): HA 4.770 4.770 4.521 0.249 RESID 41 (L): CA 53.630 53.630 53.333 0.297 RESID 41 (L): CB 43.130 43.130 42.461 0.669 RESID 41 (L): H 7.810 7.810 8.289 -0.479 RESID 42 (Q): N 122.310 122.310 119.979 2.331 RESID 42 (Q): HA 3.890 3.890 3.855 0.035 RESID 42 (Q): CA 59.410 59.410 59.505 -0.095 RESID 42 (Q): CB 27.560 27.560 28.272 -0.712 RESID 42 (Q): H 9.070 9.070 7.901 1.169 RESID 43 (Q): HA 4.240 4.240 4.043 0.197 RESID 43 (Q): CA 58.000 58.000 58.252 -0.252 RESID 43 (Q): CB 27.320 27.320 27.768 -0.448 RESID 44 (Y): N 121.180 121.180 120.069 1.111 RESID 44 (Y): HA 4.790 4.790 4.559 0.231 RESID 44 (Y): CA 58.580 58.580 56.743 1.837 RESID 44 (Y): CB 38.300 38.300 38.189 0.111 RESID 44 (Y): H 7.640 7.640 7.935 -0.295 RESID 45 (E): N 124.810 124.810 121.028 3.782 RESID 45 (E): HA 3.610 3.610 3.878 -0.268 RESID 45 (E): CA 61.590 61.590 60.047 1.544 RESID 45 (E): CB 30.090 30.090 29.227 0.863 RESID 45 (E): H 7.850 7.850 7.691 0.159 RESID 46 (S): N 114.660 114.660 114.649 0.011 RESID 46 (S): HA 4.000 4.000 4.181 -0.181 RESID 46 (S): CA 62.920 62.920 61.916 1.004 RESID 46 (S): H 8.790 8.790 8.318 0.472 RESID 47 (K): N 122.810 122.810 120.517 2.293 RESID 47 (K): HA 4.120 4.120 4.155 -0.035 RESID 47 (K): CA 59.560 59.560 59.113 0.447 RESID 47 (K): CB 32.950 32.950 32.429 0.521 RESID 47 (K): H 7.810 7.810 7.562 0.248 RESID 48 (L): N 121.420 121.420 119.273 2.147 RESID 48 (L): HA 4.210 4.210 4.319 -0.109 RESID 48 (L): CA 59.420 59.420 56.569 2.851 RESID 48 (L): CB 40.350 40.350 41.789 -1.439 RESID 48 (L): H 8.010 8.010 7.440 0.570 RESID 49 (L): N 121.260 121.260 120.957 0.303 RESID 49 (L): HA 3.890 3.890 4.412 -0.522 RESID 49 (L): CA 59.060 59.060 57.566 1.494 RESID 49 (L): CB 41.920 41.920 42.550 -0.630 RESID 49 (L): H 8.520 8.520 7.694 0.826 RESID 50 (L): N 121.260 121.260 120.457 0.803 RESID 50 (L): HA 4.220 4.220 4.109 0.111 RESID 50 (L): CA 57.010 57.010 57.217 -0.207 RESID 50 (L): CB 42.160 42.160 41.971 0.189 RESID 50 (L): H 8.530 8.530 8.535 -0.005 RESID 51 (N): N 116.660 116.660 115.976 0.684 RESID 51 (N): HA 4.840 4.840 4.821 0.019 RESID 51 (N): CA 54.110 54.110 53.219 0.891 RESID 51 (N): CB 40.960 40.960 38.993 1.966 RESID 51 (N): H 7.280 7.280 7.702 -0.422 RESID 52 (G): N 107.530 107.530 107.736 -0.206 RESID 52 (G): CA 46.130 46.130 46.356 -0.226 RESID 52 (G): H 7.720 7.720 7.736 -0.016 RESID 53 (F): N 123.430 123.430 118.761 4.669 RESID 53 (F): HA 4.800 4.800 4.754 0.046 RESID 53 (F): CA 56.650 56.650 56.179 0.471 RESID 53 (F): CB 38.100 38.100 39.744 -1.644 RESID 53 (F): H 8.210 8.210 7.592 0.618 RESID 54 (D): N 117.170 117.170 119.279 -2.109 RESID 54 (D): HA 4.570 4.570 4.523 0.047 RESID 54 (D): CA 53.990 53.990 55.529 -1.539 RESID 54 (D): CB 41.800 41.800 40.882 0.918 RESID 54 (D): H 7.720 7.720 8.303 -0.583 RESID 55 (D): N 121.390 121.390 121.115 0.275 RESID 55 (D): HA 4.660 4.660 4.550 0.110 RESID 55 (D): CB 39.270 39.270 39.965 -0.695 RESID 55 (D): H 7.830 7.830 8.330 -0.500 RESID 56 (V): HA 3.410 3.410 3.761 -0.351 RESID 56 (V): CA 66.060 66.060 64.989 1.071 RESID 56 (V): CB 31.780 31.780 31.919 -0.139 RESID 56 (V): H 8.800 8.800 8.347 0.453 RESID 57 (H): N 121.390 121.390 117.281 4.109 RESID 57 (H): HA 4.200 4.200 4.590 -0.390 RESID 57 (H): CB 29.130 29.130 28.858 0.272 RESID 57 (H): H 8.390 8.390 8.525 -0.135 RESID 58 (F): N 121.980 121.980 117.528 4.452 RESID 58 (F): HA 4.360 4.360 4.727 -0.367 RESID 58 (F): CA 60.150 60.150 57.315 2.836 RESID 58 (F): CB 39.870 39.870 40.981 -1.111 RESID 58 (F): H 7.930 7.930 7.657 0.273 RESID 59 (L): N 121.800 121.800 121.047 0.753 RESID 59 (L): HA 4.040 4.040 4.037 0.003 RESID 59 (L): CA 57.730 57.730 58.266 -0.536 RESID 59 (L): CB 41.920 41.920 41.647 0.273 RESID 59 (L): H 7.730 7.730 7.479 0.251 RESID 60 (G): N 106.180 106.180 102.404 3.776 RESID 60 (G): CA 46.100 46.100 45.236 0.863 RESID 60 (G): H 7.800 7.800 8.502 -0.702 RESID 61 (S): N 116.150 116.150 114.673 1.477 RESID 61 (S): HA 4.770 4.770 4.093 0.677 RESID 61 (S): CA 59.370 59.370 59.260 0.110 RESID 61 (S): CB 64.450 64.450 63.273 1.177 RESID 61 (S): H 7.610 7.610 7.590 0.020 RESID 62 (N): HA 4.670 4.670 4.501 0.169 RESID 62 (N): CA 53.870 53.870 54.279 -0.409 RESID 62 (N): CB 39.150 39.150 39.634 -0.484 RESID 63 (V): N 120.030 120.030 122.586 -2.556 RESID 63 (V): HA 4.090 4.090 3.809 0.281 RESID 63 (V): CA 62.680 62.680 64.156 -1.476 RESID 63 (V): CB 32.870 32.870 32.317 0.553 RESID 63 (V): H 7.770 7.770 8.482 -0.712 RESID 64 (M): N 125.400 125.400 115.609 9.791 RESID 64 (M): HA 4.460 4.460 4.155 0.305 RESID 64 (M): CA 55.610 55.610 56.017 -0.407 RESID 64 (M): CB 34.400 34.400 29.904 4.496 RESID 64 (M): H 7.900 7.900 8.162 -0.262 RESID 65 (E): N 124.210 124.210 118.720 5.490 RESID 65 (E): HA 4.680 4.680 4.451 0.229 RESID 65 (E): CA 54.720 54.720 55.575 -0.855 RESID 65 (E): CB 33.000 33.000 32.207 0.793 RESID 65 (E): H 8.810 8.810 7.812 0.998 RESID 66 (E): N 125.500 125.500 120.762 4.738 RESID 66 (E): HA 3.660 3.660 3.908 -0.248 RESID 66 (E): CA 61.620 61.620 59.769 1.851 RESID 66 (E): CB 29.250 29.250 29.327 -0.077 RESID 66 (E): H 9.290 9.290 8.919 0.371 RESID 67 (Q): N 119.780 119.780 118.651 1.129 RESID 67 (Q): HA 3.740 3.740 4.032 -0.292 RESID 67 (Q): CA 59.060 59.060 59.389 -0.329 RESID 67 (Q): CB 29.080 29.080 28.210 0.870 RESID 67 (Q): H 9.090 9.090 8.529 0.561 RESID 68 (D): N 119.450 119.450 119.976 -0.526 RESID 68 (D): HA 4.460 4.460 4.489 -0.029 RESID 68 (D): CA 57.800 57.800 57.385 0.415 RESID 68 (D): CB 41.390 41.390 40.741 0.649 RESID 68 (D): H 7.400 7.400 7.492 -0.092 RESID 69 (L): N 116.950 116.950 118.548 -1.598 RESID 69 (L): HA 4.140 4.140 3.969 0.171 RESID 69 (L): CA 56.530 56.530 57.115 -0.585 RESID 69 (L): CB 41.560 41.560 41.403 0.157 RESID 69 (L): H 7.180 7.180 7.640 -0.460 RESID 70 (R): N 123.140 123.140 119.483 3.657 RESID 70 (R): HA 3.920 3.920 4.062 -0.142 RESID 70 (R): CA 59.780 59.780 58.868 0.912 RESID 70 (R): CB 30.220 30.220 30.280 -0.060 RESID 70 (R): H 7.990 7.990 7.927 0.063 RESID 71 (D): N 121.960 121.960 118.871 3.089 RESID 71 (D): HA 4.450 4.450 4.455 -0.005 RESID 71 (D): CA 57.360 57.360 56.660 0.701 RESID 71 (D): CB 40.550 40.550 41.180 -0.630 RESID 71 (D): H 8.460 8.460 8.208 0.252 RESID 72 (I): N 112.900 112.900 112.856 0.044 RESID 72 (I): HA 4.490 4.490 4.022 0.468 RESID 72 (I): CA 61.960 61.960 62.565 -0.605 RESID 72 (I): CB 38.300 38.300 38.490 -0.190 RESID 72 (I): H 7.180 7.180 7.462 -0.282 RESID 73 (G): N 108.400 108.400 106.926 1.474 RESID 73 (G): CA 46.150 46.150 44.825 1.325 RESID 73 (G): H 7.650 7.650 7.319 0.331 RESID 74 (I): N 123.110 123.110 124.619 -1.509 RESID 74 (I): HA 4.130 4.130 3.247 0.883 RESID 74 (I): CA 61.230 61.230 61.997 -0.767 RESID 74 (I): CB 34.440 34.440 36.273 -1.833 RESID 74 (I): H 7.860 7.860 7.574 0.286 RESID 75 (S): HA 3.820 3.820 4.568 -0.748 RESID 75 (S): CA 59.540 59.540 57.545 1.995 RESID 75 (S): CB 63.630 63.630 64.242 -0.612 RESID 76 (D): N 127.640 127.640 124.420 3.220 RESID 76 (D): HA 4.800 4.800 4.930 -0.130 RESID 76 (D): CA 52.300 52.300 51.730 0.570 RESID 76 (D): CB 42.040 42.040 42.560 -0.520 RESID 76 (D): H 8.000 8.000 8.068 -0.068 RESID 77 (P): HA 3.990 3.990 4.225 -0.235 RESID 77 (P): CA 65.580 65.580 65.339 0.241 RESID 77 (P): CB 34.440 34.440 32.048 2.392 RESID 78 (Q): N 120.390 120.390 115.870 4.520 RESID 78 (Q): HA 4.150 4.150 4.211 -0.061 RESID 78 (Q): CA 59.180 59.180 57.715 1.464 RESID 78 (Q): CB 27.800 27.800 27.860 -0.060 RESID 78 (Q): H 8.200 8.200 8.910 -0.710 RESID 79 (H): N 123.160 123.160 115.234 7.926 RESID 79 (H): HA 4.400 4.400 4.659 -0.259 RESID 79 (H): CA 57.490 57.490 56.376 1.114 RESID 79 (H): CB 31.180 31.180 30.472 0.708 RESID 79 (H): H 8.060 8.060 7.955 0.105 RESID 80 (R): N 118.250 118.250 120.576 -2.326 RESID 80 (R): HA 3.760 3.760 4.201 -0.441 RESID 80 (R): CA 61.840 61.840 59.453 2.387 RESID 80 (R): CB 31.780 31.780 30.613 1.167 RESID 80 (R): H 8.060 8.060 8.100 -0.040 RESID 81 (R): N 118.850 118.850 119.274 -0.424 RESID 81 (R): HA 3.930 3.930 4.151 -0.221 RESID 81 (R): CA 60.270 60.270 58.532 1.738 RESID 81 (R): CB 30.220 30.220 30.005 0.215 RESID 81 (R): H 7.700 7.700 8.128 -0.428 RESID 82 (K): N 121.700 121.700 119.433 2.267 RESID 82 (K): HA 4.050 4.050 4.111 -0.061 RESID 82 (K): CA 59.660 59.660 59.865 -0.205 RESID 82 (K): CB 33.110 33.110 32.006 1.104 RESID 82 (K): H 8.030 8.030 8.147 -0.117 RESID 83 (L): N 122.310 122.310 120.046 2.264 RESID 83 (L): HA 3.810 3.810 4.020 -0.210 RESID 83 (L): CA 58.460 58.460 57.465 0.994 RESID 83 (L): CB 42.650 42.650 42.057 0.593 RESID 83 (L): H 8.130 8.130 7.491 0.639 RESID 84 (L): N 119.760 119.760 118.588 1.172 RESID 84 (L): HA 3.970 3.970 4.183 -0.213 RESID 84 (L): CA 58.340 58.340 57.081 1.259 RESID 84 (L): CB 42.040 42.040 41.607 0.433 RESID 84 (L): H 8.030 8.030 7.588 0.442 RESID 85 (Q): N 119.520 119.520 119.909 -0.389 RESID 85 (Q): HA 4.000 4.000 4.144 -0.144 RESID 85 (Q): CA 59.000 59.000 58.821 0.179 RESID 85 (Q): CB 28.890 28.890 28.904 -0.014 RESID 85 (Q): H 8.340 8.340 7.882 0.458 RESID 86 (A): N 124.280 124.280 120.465 3.815 RESID 86 (A): HA 4.290 4.290 4.366 -0.076 RESID 86 (A): CA 55.200 55.200 54.064 1.136 RESID 86 (A): CB 19.350 19.350 18.759 0.591 RESID 86 (A): H 8.320 8.320 8.132 0.188 RESID 87 (A): N 124.840 124.840 120.843 3.997 RESID 87 (A): HA 4.050 4.050 4.139 -0.089 RESID 87 (A): CA 55.320 55.320 53.947 1.373 RESID 87 (A): CB 18.150 18.150 19.109 -0.959 RESID 87 (A): H 8.770 8.770 7.608 1.162 RESID 88 (R): N 118.020 118.020 117.209 0.811 RESID 88 (R): HA 4.240 4.240 4.160 0.080 RESID 88 (R): CA 58.090 58.090 57.935 0.155 RESID 88 (R): CB 30.440 30.440 30.211 0.229 RESID 88 (R): H 8.010 8.010 7.758 0.252 RESID 89 (S): N 115.060 115.060 113.224 1.836 RESID 89 (S): HA 4.530 4.530 4.304 0.226 RESID 89 (S): CA 58.630 58.630 59.259 -0.629 RESID 89 (S): CB 64.370 64.370 63.519 0.851 RESID 89 (S): H 7.620 7.620 7.781 -0.161 RESID 90 (L): N 126.540 126.540 123.764 2.776 RESID 90 (L): HA 4.410 4.410 4.291 0.119 RESID 90 (L): CA 54.470 54.470 54.298 0.172 RESID 90 (L): CB 41.440 41.440 41.821 -0.381 RESID 90 (L): H 7.350 7.350 7.116 0.234 RESID 91 (P): HA 4.390 4.390 4.384 0.006 RESID 91 (P): CA 63.280 63.280 62.486 0.794 RESID 91 (P): CB 32.510 32.510 32.362 0.147 RESID 92 (K): N 122.480 122.480 115.005 7.475 RESID 92 (K): HA 4.320 4.320 3.860 0.460 RESID 92 (K): CA 56.280 56.280 56.827 -0.547 RESID 92 (K): CB 33.350 33.350 30.732 2.618 RESID 92 (K): H 8.330 8.330 8.534 -0.204 RESID 93 (V): N 122.310 122.310 119.207 3.103 RESID 93 (V): HA 4.070 4.070 4.080 -0.010 RESID 93 (V): CA 63.130 63.130 61.679 1.451 RESID 93 (V): CB 33.230 33.230 33.856 -0.626 RESID 93 (V): H 8.060 8.060 7.851 0.209 RESID 94 (K): N 127.330 127.330 124.826 2.504 RESID 94 (K): HA 4.290 4.290 3.972 0.318 RESID 94 (K): CA 56.530 56.530 57.680 -1.150 RESID 94 (K): CB 33.470 33.470 31.178 2.292 RESID 94 (K): H 8.340 8.340 8.425 -0.085 RESID 95 (A): N 127.620 127.620 123.608 4.012 RESID 95 (A): HA 4.270 4.270 4.545 -0.275 RESID 95 (A): CA 52.980 52.980 51.678 1.302 RESID 95 (A): CB 19.350 19.350 17.946 1.404 RESID 95 (A): H 8.290 8.290 8.445 -0.155 RESID 96 (L): N 123.670 123.670 120.205 3.465 RESID 96 (L): HA 4.300 4.300 4.508 -0.208 RESID 96 (L): CA 56.530 56.530 55.335 1.195 RESID 96 (L): CB 42.650 42.650 45.096 -2.446 RESID 96 (L): H 8.240 8.240 7.430 0.810 RESID 97 (G): N 111.540 111.540 110.612 0.928 RESID 97 (G): CA 45.780 45.780 45.001 0.779 RESID 97 (G): H 8.400 8.400 7.994 0.406 RESID 98 (Y): N 122.570 122.570 118.893 3.677 RESID 98 (Y): HA 4.590 4.590 4.813 -0.223 RESID 98 (Y): CA 58.340 58.340 56.227 2.113 RESID 98 (Y): CB 39.150 39.150 39.186 -0.036 RESID 98 (Y): H 8.060 8.060 7.508 0.552 RESID 99 (D): N 124.880 124.880 123.237 1.643 RESID 99 (D): HA 4.560 4.560 4.490 0.070 RESID 99 (D): CA 55.400 55.400 55.216 0.184 RESID 99 (D): CB 41.650 41.650 41.595 0.055 RESID 99 (D): H 8.350 8.350 8.201 0.149 RESID 100 (G): N 110.340 110.340 111.961 -1.621 RESID 100 (G): CA 45.610 45.610 44.900 0.710 RESID 100 (G): H 7.540 7.540 8.488 -0.948 N HA C CA CB H RESID 23 (S): 4.726 -0.093 ----- ----- ----- 0.218 RESID 26 (R): 3.442 -0.146 ----- 0.408 -1.345 0.063 RESID 27 (T): 3.278 -0.433 ----- 0.490 -0.269 -0.071 RESID 28 (L): 3.341 -0.170 ----- 0.976 0.829 -0.015 RESID 29 (E): 8.156 0.241 ----- -0.023 2.369 0.172 RESID 30 (Q): 6.233 -0.007 ----- 1.166 0.451 0.288 RESID 31 (S): 6.733 0.018 ----- 1.341 0.654 0.833 RESID 32 (V): 1.444 -0.309 ----- 0.337 0.456 0.046 RESID 33 (G): 2.481 ----- ----- 0.302 ----- 0.379 RESID 34 (E): 1.786 -0.040 ----- 0.176 1.276 -0.637 RESID 35 (W): 4.437 -0.090 ----- 1.368 -0.820 0.284 RESID 36 (L): 2.819 -0.055 ----- -0.440 0.683 0.629 RESID 37 (E): 2.472 0.008 ----- -0.273 -0.176 -0.213 RESID 38 (S): 5.674 -0.044 ----- 1.031 0.205 0.070 RESID 39 (I): 1.062 -0.016 ----- 0.016 -0.987 -0.289 RESID 40 (G): 3.285 ----- ----- 1.881 ----- -0.389 RESID 41 (L): 1.303 0.249 ----- 0.297 0.669 -0.479 RESID 42 (Q): 2.331 0.035 ----- -0.095 -0.712 1.169 RESID 43 (Q): ----- 0.197 ----- -0.252 -0.448 ----- RESID 44 (Y): 1.111 0.231 ----- 1.837 0.111 -0.295 RESID 45 (E): 3.782 -0.268 ----- 1.544 0.863 0.159 RESID 46 (S): 0.011 -0.181 ----- 1.004 ----- 0.472 RESID 47 (K): 2.293 -0.035 ----- 0.447 0.521 0.248 RESID 48 (L): 2.147 -0.109 ----- 2.851 -1.439 0.570 RESID 49 (L): 0.303 -0.522 ----- 1.494 -0.630 0.826 RESID 50 (L): 0.803 0.111 ----- -0.207 0.189 -0.005 RESID 51 (N): 0.684 0.019 ----- 0.891 1.966 -0.422 RESID 52 (G): -0.206 ----- ----- -0.226 ----- -0.016 RESID 53 (F): 4.669 0.046 ----- 0.471 -1.644 0.618 RESID 54 (D): -2.109 0.047 ----- -1.539 0.918 -0.583 RESID 55 (D): 0.275 0.110 ----- ----- -0.695 -0.500 RESID 56 (V): ----- -0.351 ----- 1.071 -0.139 0.453 RESID 57 (H): 4.109 -0.390 ----- ----- 0.272 -0.135 RESID 58 (F): 4.452 -0.367 ----- 2.836 -1.111 0.273 RESID 59 (L): 0.753 0.003 ----- -0.536 0.273 0.251 RESID 60 (G): 3.776 ----- ----- 0.863 ----- -0.702 RESID 61 (S): 1.477 0.677 ----- 0.110 1.177 0.020 RESID 62 (N): ----- 0.169 ----- -0.409 -0.484 ----- RESID 63 (V): -2.556 0.281 ----- -1.476 0.553 -0.712 RESID 64 (M): 9.791 0.305 ----- -0.407 4.496 -0.262 RESID 65 (E): 5.490 0.229 ----- -0.855 0.793 0.998 RESID 66 (E): 4.738 -0.248 ----- 1.851 -0.077 0.371 RESID 67 (Q): 1.129 -0.292 ----- -0.329 0.870 0.561 RESID 68 (D): -0.526 -0.029 ----- 0.415 0.649 -0.092 RESID 69 (L): -1.598 0.171 ----- -0.585 0.157 -0.460 RESID 70 (R): 3.657 -0.142 ----- 0.912 -0.060 0.063 RESID 71 (D): 3.089 -0.005 ----- 0.701 -0.630 0.252 RESID 72 (I): 0.044 0.468 ----- -0.605 -0.190 -0.282 RESID 73 (G): 1.474 ----- ----- 1.325 ----- 0.331 RESID 74 (I): -1.509 0.883 ----- -0.767 -1.833 0.286 RESID 75 (S): ----- -0.748 ----- 1.995 -0.612 ----- RESID 76 (D): 3.220 -0.130 ----- 0.570 -0.520 -0.068 RESID 77 (P): ----- -0.235 ----- 0.241 2.392 ----- RESID 78 (Q): 4.520 -0.061 ----- 1.464 -0.060 -0.710 RESID 79 (H): 7.926 -0.259 ----- 1.114 0.708 0.105 RESID 80 (R): -2.326 -0.441 ----- 2.387 1.167 -0.040 RESID 81 (R): -0.424 -0.221 ----- 1.738 0.215 -0.428 RESID 82 (K): 2.267 -0.061 ----- -0.205 1.104 -0.117 RESID 83 (L): 2.264 -0.210 ----- 0.994 0.593 0.639 RESID 84 (L): 1.172 -0.213 ----- 1.259 0.433 0.442 RESID 85 (Q): -0.389 -0.144 ----- 0.179 -0.014 0.458 RESID 86 (A): 3.815 -0.076 ----- 1.136 0.591 0.188 RESID 87 (A): 3.997 -0.089 ----- 1.373 -0.959 1.162 RESID 88 (R): 0.811 0.080 ----- 0.155 0.229 0.252 RESID 89 (S): 1.836 0.226 ----- -0.629 0.851 -0.161 RESID 90 (L): 2.776 0.119 ----- 0.172 -0.381 0.234 RESID 91 (P): ----- 0.006 ----- 0.794 0.147 ----- RESID 92 (K): 7.475 0.460 ----- -0.547 2.618 -0.204 RESID 93 (V): 3.103 -0.010 ----- 1.451 -0.626 0.209 RESID 94 (K): 2.504 0.318 ----- -1.150 2.292 -0.085 RESID 95 (A): 4.012 -0.275 ----- 1.302 1.404 -0.155 RESID 96 (L): 3.465 -0.208 ----- 1.195 -2.446 0.810 RESID 97 (G): 0.928 ----- ----- 0.779 ----- 0.406 RESID 98 (Y): 3.677 -0.223 ----- 2.113 -0.036 0.552 RESID 99 (D): 1.643 0.070 ----- 0.184 0.055 0.149 RESID 100 (G): -1.621 ----- ----- 0.710 ----- -0.948 DATA CS_STAT_INFO N RMS: 3.524 ppm Count: 70 Average Difference: -2.474 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 84 Average Difference: 0.010 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 74 Average Difference: -0.595 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 68 Average Difference: -0.255 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 71 Average Difference: -0.099 +/- 0.452 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.484 0.026 RESID 22 (I): CA 63.400 63.400 61.273 2.127 RESID 22 (I): CB 39.150 39.150 37.454 1.696 RESID 23 (S): N 120.770 120.770 122.109 -1.339 RESID 23 (S): HA 4.170 4.170 4.784 -0.614 RESID 23 (S): H 8.370 8.370 8.783 -0.413 RESID 26 (R): N 123.960 123.960 120.716 3.244 RESID 26 (R): HA 4.420 4.420 4.512 -0.092 RESID 26 (R): CA 56.400 56.400 56.014 0.386 RESID 26 (R): CB 30.220 30.220 30.729 -0.509 RESID 26 (R): H 8.160 8.160 8.415 -0.255 RESID 27 (T): N 117.400 117.400 113.031 4.369 RESID 27 (T): HA 4.240 4.240 4.617 -0.377 RESID 27 (T): CA 61.710 61.710 60.860 0.850 RESID 27 (T): CB 70.280 70.280 70.409 -0.130 RESID 27 (T): H 8.150 8.150 8.365 -0.215 RESID 28 (L): N 125.240 125.240 118.875 6.365 RESID 28 (L): HA 4.300 4.300 4.553 -0.253 RESID 28 (L): CA 55.800 55.800 54.548 1.252 RESID 28 (L): CB 42.650 42.650 43.744 -1.094 RESID 28 (L): H 8.230 8.230 7.479 0.751 RESID 29 (E): N 123.420 123.420 116.323 7.097 RESID 29 (E): HA 4.300 4.300 3.948 0.352 RESID 29 (E): CA 57.130 57.130 57.362 -0.232 RESID 29 (E): CB 30.340 30.340 28.654 1.686 RESID 29 (E): H 8.360 8.360 8.355 0.005 RESID 30 (Q): N 122.830 122.830 119.218 3.612 RESID 30 (Q): HA 4.540 4.540 4.498 0.042 RESID 30 (Q): CA 55.920 55.920 55.108 0.812 RESID 30 (Q): CB 31.300 31.300 30.445 0.855 RESID 30 (Q): H 8.090 8.090 7.814 0.276 RESID 31 (S): N 120.590 120.590 117.330 3.260 RESID 31 (S): HA 4.700 4.700 4.677 0.023 RESID 31 (S): CA 57.610 57.610 56.212 1.398 RESID 31 (S): CB 65.900 65.900 65.187 0.713 RESID 31 (S): H 8.760 8.760 8.435 0.325 RESID 32 (V): N 124.160 124.160 122.361 1.799 RESID 32 (V): HA 3.770 3.770 4.009 -0.239 RESID 32 (V): CA 67.630 67.630 67.106 0.523 RESID 32 (V): CB 32.270 32.270 31.863 0.407 RESID 32 (V): H 9.030 9.030 8.940 0.090 RESID 33 (G): N 110.070 110.070 106.990 3.080 RESID 33 (G): CA 48.200 48.200 47.840 0.360 RESID 33 (G): H 9.020 9.020 8.559 0.461 RESID 34 (E): N 124.850 124.850 123.327 1.523 RESID 34 (E): HA 4.080 4.080 4.056 0.024 RESID 34 (E): CA 59.420 59.420 58.559 0.861 RESID 34 (E): CB 30.340 30.340 28.803 1.537 RESID 34 (E): H 7.960 7.960 8.237 -0.277 RESID 35 (W): N 125.670 125.670 121.060 4.610 RESID 35 (W): HA 4.240 4.240 4.447 -0.207 RESID 35 (W): CA 61.710 61.710 60.406 1.304 RESID 35 (W): CB 28.280 28.280 29.178 -0.898 RESID 35 (W): H 8.580 8.580 8.193 0.387 RESID 36 (L): N 121.440 121.440 117.343 4.097 RESID 36 (L): HA 3.350 3.350 3.400 -0.050 RESID 36 (L): CA 57.370 57.370 57.696 -0.326 RESID 36 (L): CB 41.920 41.920 41.279 0.641 RESID 36 (L): H 9.130 9.130 8.349 0.781 RESID 37 (E): N 122.290 122.290 119.684 2.606 RESID 37 (E): HA 4.010 4.010 4.000 0.010 RESID 37 (E): CA 59.060 59.060 59.297 -0.237 RESID 37 (E): CB 29.060 29.060 29.203 -0.143 RESID 37 (E): H 8.250 8.250 8.430 -0.180 RESID 38 (S): N 118.850 118.850 113.034 5.816 RESID 38 (S): HA 4.280 4.280 4.322 -0.042 RESID 38 (S): CA 61.820 61.820 60.813 1.007 RESID 38 (S): CB 63.650 63.650 63.342 0.308 RESID 38 (S): H 7.850 7.850 7.737 0.113 RESID 39 (I): N 115.190 115.190 113.166 2.024 RESID 39 (I): HA 4.510 4.510 4.472 0.038 RESID 39 (I): CA 60.990 60.990 60.910 0.080 RESID 39 (I): CB 38.660 38.660 39.638 -0.978 RESID 39 (I): H 6.940 6.940 7.197 -0.257 RESID 40 (G): N 112.250 112.250 108.800 3.450 RESID 40 (G): CA 47.180 47.180 45.375 1.805 RESID 40 (G): H 7.630 7.630 8.015 -0.385 RESID 41 (L): N 121.470 121.470 119.769 1.701 RESID 41 (L): HA 4.770 4.770 4.500 0.270 RESID 41 (L): CA 53.630 53.630 53.447 0.183 RESID 41 (L): CB 43.130 43.130 42.563 0.567 RESID 41 (L): H 7.810 7.810 8.301 -0.491 RESID 42 (Q): N 122.310 122.310 120.017 2.293 RESID 42 (Q): HA 3.890 3.890 3.851 0.039 RESID 42 (Q): CA 59.410 59.410 59.474 -0.064 RESID 42 (Q): CB 27.560 27.560 28.286 -0.726 RESID 42 (Q): H 9.070 9.070 7.919 1.151 RESID 43 (Q): HA 4.240 4.240 4.021 0.219 RESID 43 (Q): CA 58.000 58.000 58.422 -0.422 RESID 43 (Q): CB 27.320 27.320 27.829 -0.509 RESID 44 (Y): N 121.180 121.180 119.532 1.648 RESID 44 (Y): HA 4.790 4.790 4.547 0.243 RESID 44 (Y): CA 58.580 58.580 57.507 1.073 RESID 44 (Y): CB 38.300 38.300 37.853 0.447 RESID 44 (Y): H 7.640 7.640 7.990 -0.350 RESID 45 (E): N 124.810 124.810 120.934 3.876 RESID 45 (E): HA 3.610 3.610 3.849 -0.239 RESID 45 (E): CA 61.590 61.590 59.942 1.648 RESID 45 (E): CB 30.090 30.090 29.408 0.682 RESID 45 (E): H 7.850 7.850 7.728 0.122 RESID 46 (S): N 114.660 114.660 114.466 0.194 RESID 46 (S): HA 4.000 4.000 4.158 -0.158 RESID 46 (S): CA 62.920 62.920 61.259 1.661 RESID 46 (S): H 8.790 8.790 8.266 0.524 RESID 47 (K): N 122.810 122.810 122.224 0.586 RESID 47 (K): HA 4.120 4.120 4.138 -0.018 RESID 47 (K): CA 59.560 59.560 58.634 0.926 RESID 47 (K): CB 32.950 32.950 32.239 0.711 RESID 47 (K): H 7.810 7.810 7.503 0.307 RESID 48 (L): N 121.420 121.420 119.462 1.958 RESID 48 (L): HA 4.210 4.210 4.259 -0.049 RESID 48 (L): CA 59.420 59.420 56.374 3.046 RESID 48 (L): CB 40.350 40.350 42.141 -1.791 RESID 48 (L): H 8.010 8.010 7.587 0.423 RESID 49 (L): N 121.260 121.260 120.363 0.897 RESID 49 (L): HA 3.890 3.890 4.499 -0.609 RESID 49 (L): CA 59.060 59.060 57.331 1.729 RESID 49 (L): CB 41.920 41.920 42.982 -1.062 RESID 49 (L): H 8.520 8.520 7.581 0.939 RESID 50 (L): N 121.260 121.260 121.209 0.051 RESID 50 (L): HA 4.220 4.220 4.285 -0.065 RESID 50 (L): CA 57.010 57.010 56.200 0.810 RESID 50 (L): CB 42.160 42.160 40.917 1.243 RESID 50 (L): H 8.530 8.530 8.443 0.087 RESID 51 (N): N 116.660 116.660 117.212 -0.552 RESID 51 (N): HA 4.840 4.840 4.849 -0.009 RESID 51 (N): CA 54.110 54.110 53.081 1.029 RESID 51 (N): CB 40.960 40.960 39.022 1.938 RESID 51 (N): H 7.280 7.280 7.789 -0.509 RESID 52 (G): N 107.530 107.530 107.580 -0.050 RESID 52 (G): CA 46.130 46.130 46.267 -0.136 RESID 52 (G): H 7.720 7.720 8.125 -0.405 RESID 53 (F): N 123.430 123.430 118.256 5.174 RESID 53 (F): HA 4.800 4.800 4.848 -0.048 RESID 53 (F): CA 56.650 56.650 56.558 0.092 RESID 53 (F): CB 38.100 38.100 40.127 -2.027 RESID 53 (F): H 8.210 8.210 7.630 0.580 RESID 54 (D): N 117.170 117.170 120.570 -3.400 RESID 54 (D): HA 4.570 4.570 4.509 0.061 RESID 54 (D): CA 53.990 53.990 55.592 -1.602 RESID 54 (D): CB 41.800 41.800 40.916 0.884 RESID 54 (D): H 7.720 7.720 8.370 -0.650 RESID 55 (D): N 121.390 121.390 120.511 0.879 RESID 55 (D): HA 4.660 4.660 4.500 0.160 RESID 55 (D): CB 39.270 39.270 40.391 -1.121 RESID 55 (D): H 7.830 7.830 7.959 -0.129 RESID 56 (V): HA 3.410 3.410 3.697 -0.287 RESID 56 (V): CA 66.060 66.060 64.306 1.754 RESID 56 (V): CB 31.780 31.780 31.583 0.197 RESID 56 (V): H 8.800 8.800 8.134 0.666 RESID 57 (H): N 121.390 121.390 115.579 5.811 RESID 57 (H): HA 4.200 4.200 4.699 -0.499 RESID 57 (H): CB 29.130 29.130 28.826 0.304 RESID 57 (H): H 8.390 8.390 8.074 0.316 RESID 58 (F): N 121.980 121.980 117.776 4.204 RESID 58 (F): HA 4.360 4.360 4.733 -0.373 RESID 58 (F): CA 60.150 60.150 57.180 2.970 RESID 58 (F): CB 39.870 39.870 40.279 -0.409 RESID 58 (F): H 7.930 7.930 8.316 -0.386 RESID 59 (L): N 121.800 121.800 119.807 1.993 RESID 59 (L): HA 4.040 4.040 4.298 -0.258 RESID 59 (L): CA 57.730 57.730 57.827 -0.097 RESID 59 (L): CB 41.920 41.920 41.429 0.491 RESID 59 (L): H 7.730 7.730 7.566 0.164 RESID 60 (G): N 106.180 106.180 102.595 3.585 RESID 60 (G): CA 46.100 46.100 44.667 1.433 RESID 60 (G): H 7.800 7.800 8.560 -0.760 RESID 61 (S): N 116.150 116.150 115.465 0.685 RESID 61 (S): HA 4.770 4.770 4.369 0.401 RESID 61 (S): CA 59.370 59.370 59.557 -0.187 RESID 61 (S): CB 64.450 64.450 64.426 0.024 RESID 61 (S): H 7.610 7.610 7.778 -0.168 RESID 62 (N): HA 4.670 4.670 4.480 0.190 RESID 62 (N): CA 53.870 53.870 53.919 -0.049 RESID 62 (N): CB 39.150 39.150 39.176 -0.026 RESID 63 (V): N 120.030 120.030 121.503 -1.473 RESID 63 (V): HA 4.090 4.090 3.838 0.252 RESID 63 (V): CA 62.680 62.680 64.327 -1.647 RESID 63 (V): CB 32.870 32.870 32.262 0.608 RESID 63 (V): H 7.770 7.770 8.413 -0.643 RESID 64 (M): N 125.400 125.400 116.750 8.650 RESID 64 (M): HA 4.460 4.460 4.245 0.215 RESID 64 (M): CA 55.610 55.610 56.031 -0.421 RESID 64 (M): CB 34.400 34.400 31.352 3.048 RESID 64 (M): H 7.900 7.900 7.999 -0.099 RESID 65 (E): N 124.210 124.210 118.950 5.260 RESID 65 (E): HA 4.680 4.680 4.445 0.235 RESID 65 (E): CA 54.720 54.720 55.191 -0.471 RESID 65 (E): CB 33.000 33.000 31.308 1.692 RESID 65 (E): H 8.810 8.810 7.909 0.901 RESID 66 (E): N 125.500 125.500 120.444 5.056 RESID 66 (E): HA 3.660 3.660 3.887 -0.227 RESID 66 (E): CA 61.620 61.620 60.025 1.595 RESID 66 (E): CB 29.250 29.250 29.336 -0.086 RESID 66 (E): H 9.290 9.290 8.761 0.529 RESID 67 (Q): N 119.780 119.780 119.373 0.407 RESID 67 (Q): HA 3.740 3.740 4.154 -0.414 RESID 67 (Q): CA 59.060 59.060 59.080 -0.020 RESID 67 (Q): CB 29.080 29.080 27.919 1.161 RESID 67 (Q): H 9.090 9.090 8.419 0.671 RESID 68 (D): N 119.450 119.450 119.132 0.318 RESID 68 (D): HA 4.460 4.460 4.466 -0.006 RESID 68 (D): CA 57.800 57.800 57.172 0.627 RESID 68 (D): CB 41.390 41.390 40.456 0.934 RESID 68 (D): H 7.400 7.400 8.546 -1.146 RESID 69 (L): N 116.950 116.950 117.858 -0.908 RESID 69 (L): HA 4.140 4.140 4.017 0.123 RESID 69 (L): CA 56.530 56.530 57.627 -1.097 RESID 69 (L): CB 41.560 41.560 41.708 -0.148 RESID 69 (L): H 7.180 7.180 7.664 -0.484 RESID 70 (R): N 123.140 123.140 119.374 3.766 RESID 70 (R): HA 3.920 3.920 4.035 -0.115 RESID 70 (R): CA 59.780 59.780 58.828 0.952 RESID 70 (R): CB 30.220 30.220 30.003 0.217 RESID 70 (R): H 7.990 7.990 7.462 0.528 RESID 71 (D): N 121.960 121.960 118.547 3.413 RESID 71 (D): HA 4.450 4.450 4.430 0.020 RESID 71 (D): CA 57.360 57.360 56.827 0.534 RESID 71 (D): CB 40.550 40.550 40.861 -0.311 RESID 71 (D): H 8.460 8.460 8.391 0.069 RESID 72 (I): N 112.900 112.900 111.475 1.425 RESID 72 (I): HA 4.490 4.490 4.334 0.156 RESID 72 (I): CA 61.960 61.960 62.047 -0.087 RESID 72 (I): CB 38.300 38.300 38.445 -0.145 RESID 72 (I): H 7.180 7.180 7.423 -0.243 RESID 73 (G): N 108.400 108.400 106.562 1.838 RESID 73 (G): CA 46.150 46.150 44.631 1.519 RESID 73 (G): H 7.650 7.650 7.085 0.565 RESID 74 (I): N 123.110 123.110 124.693 -1.583 RESID 74 (I): HA 4.130 4.130 3.505 0.625 RESID 74 (I): CA 61.230 61.230 62.351 -1.121 RESID 74 (I): CB 34.440 34.440 36.655 -2.215 RESID 74 (I): H 7.860 7.860 7.644 0.216 RESID 75 (S): HA 3.820 3.820 4.488 -0.668 RESID 75 (S): CA 59.540 59.540 57.615 1.925 RESID 75 (S): CB 63.630 63.630 64.539 -0.909 RESID 76 (D): N 127.640 127.640 123.923 3.717 RESID 76 (D): HA 4.800 4.800 4.838 -0.038 RESID 76 (D): CA 52.300 52.300 53.013 -0.713 RESID 76 (D): CB 42.040 42.040 42.310 -0.270 RESID 76 (D): H 8.000 8.000 7.862 0.138 RESID 77 (P): HA 3.990 3.990 4.250 -0.260 RESID 77 (P): CA 65.580 65.580 65.281 0.299 RESID 77 (P): CB 34.440 34.440 32.200 2.240 RESID 78 (Q): N 120.390 120.390 116.296 4.094 RESID 78 (Q): HA 4.150 4.150 4.192 -0.042 RESID 78 (Q): CA 59.180 59.180 57.996 1.183 RESID 78 (Q): CB 27.800 27.800 27.639 0.161 RESID 78 (Q): H 8.200 8.200 8.807 -0.607 RESID 79 (H): N 123.160 123.160 115.812 7.348 RESID 79 (H): HA 4.400 4.400 4.615 -0.215 RESID 79 (H): CA 57.490 57.490 56.260 1.230 RESID 79 (H): CB 31.180 31.180 30.486 0.694 RESID 79 (H): H 8.060 8.060 7.899 0.161 RESID 80 (R): N 118.250 118.250 120.702 -2.452 RESID 80 (R): HA 3.760 3.760 4.230 -0.470 RESID 80 (R): CA 61.840 61.840 59.326 2.514 RESID 80 (R): CB 31.780 31.780 30.637 1.143 RESID 80 (R): H 8.060 8.060 8.056 0.004 RESID 81 (R): N 118.850 118.850 119.564 -0.714 RESID 81 (R): HA 3.930 3.930 4.153 -0.223 RESID 81 (R): CA 60.270 60.270 58.551 1.719 RESID 81 (R): CB 30.220 30.220 29.851 0.369 RESID 81 (R): H 7.700 7.700 8.079 -0.379 RESID 82 (K): N 121.700 121.700 119.974 1.726 RESID 82 (K): HA 4.050 4.050 4.093 -0.043 RESID 82 (K): CA 59.660 59.660 59.746 -0.086 RESID 82 (K): CB 33.110 33.110 32.068 1.042 RESID 82 (K): H 8.030 8.030 8.022 0.008 RESID 83 (L): N 122.310 122.310 119.498 2.812 RESID 83 (L): HA 3.810 3.810 4.014 -0.204 RESID 83 (L): CA 58.460 58.460 57.436 1.024 RESID 83 (L): CB 42.650 42.650 42.063 0.587 RESID 83 (L): H 8.130 8.130 7.489 0.641 RESID 84 (L): N 119.760 119.760 117.930 1.830 RESID 84 (L): HA 3.970 3.970 4.257 -0.287 RESID 84 (L): CA 58.340 58.340 56.965 1.375 RESID 84 (L): CB 42.040 42.040 41.882 0.159 RESID 84 (L): H 8.030 8.030 7.453 0.577 RESID 85 (Q): N 119.520 119.520 120.078 -0.558 RESID 85 (Q): HA 4.000 4.000 4.177 -0.177 RESID 85 (Q): CA 59.000 59.000 58.678 0.322 RESID 85 (Q): CB 28.890 28.890 28.937 -0.047 RESID 85 (Q): H 8.340 8.340 8.091 0.249 RESID 86 (A): N 124.280 124.280 121.384 2.896 RESID 86 (A): HA 4.290 4.290 4.339 -0.049 RESID 86 (A): CA 55.200 55.200 54.434 0.766 RESID 86 (A): CB 19.350 19.350 18.747 0.603 RESID 86 (A): H 8.320 8.320 8.402 -0.082 RESID 87 (A): N 124.840 124.840 121.898 2.942 RESID 87 (A): HA 4.050 4.050 4.053 -0.003 RESID 87 (A): CA 55.320 55.320 54.105 1.215 RESID 87 (A): CB 18.150 18.150 19.144 -0.994 RESID 87 (A): H 8.770 8.770 7.989 0.781 RESID 88 (R): N 118.020 118.020 117.026 0.994 RESID 88 (R): HA 4.240 4.240 4.150 0.090 RESID 88 (R): CA 58.090 58.090 58.227 -0.137 RESID 88 (R): CB 30.440 30.440 29.749 0.691 RESID 88 (R): H 8.010 8.010 7.783 0.227 RESID 89 (S): N 115.060 115.060 114.306 0.754 RESID 89 (S): HA 4.530 4.530 4.335 0.195 RESID 89 (S): CA 58.630 58.630 59.133 -0.503 RESID 89 (S): CB 64.370 64.370 63.584 0.786 RESID 89 (S): H 7.620 7.620 7.743 -0.123 RESID 90 (L): N 126.540 126.540 123.063 3.477 RESID 90 (L): HA 4.410 4.410 4.270 0.140 RESID 90 (L): CA 54.470 54.470 54.356 0.114 RESID 90 (L): CB 41.440 41.440 41.250 0.190 RESID 90 (L): H 7.350 7.350 7.064 0.286 RESID 91 (P): HA 4.390 4.390 4.233 0.157 RESID 91 (P): CA 63.280 63.280 62.403 0.877 RESID 91 (P): CB 32.510 32.510 32.265 0.245 RESID 92 (K): N 122.480 122.480 115.382 7.098 RESID 92 (K): HA 4.320 4.320 3.786 0.534 RESID 92 (K): CA 56.280 56.280 56.684 -0.404 RESID 92 (K): CB 33.350 33.350 30.193 3.157 RESID 92 (K): H 8.330 8.330 7.584 0.746 RESID 93 (V): N 122.310 122.310 117.577 4.733 RESID 93 (V): HA 4.070 4.070 4.265 -0.195 RESID 93 (V): CA 63.130 63.130 60.434 2.696 RESID 93 (V): CB 33.230 33.230 34.383 -1.153 RESID 93 (V): H 8.060 8.060 7.693 0.367 RESID 94 (K): N 127.330 127.330 128.541 -1.211 RESID 94 (K): HA 4.290 4.290 4.232 0.058 RESID 94 (K): CA 56.530 56.530 56.747 -0.217 RESID 94 (K): CB 33.470 33.470 30.938 2.532 RESID 94 (K): H 8.340 8.340 8.718 -0.378 RESID 95 (A): N 127.620 127.620 126.585 1.035 RESID 95 (A): HA 4.270 4.270 4.566 -0.296 RESID 95 (A): CA 52.980 52.980 51.443 1.537 RESID 95 (A): CB 19.350 19.350 20.818 -1.468 RESID 95 (A): H 8.290 8.290 8.036 0.254 RESID 96 (L): N 123.670 123.670 122.127 1.543 RESID 96 (L): HA 4.300 4.300 4.107 0.193 RESID 96 (L): CA 56.530 56.530 55.926 0.604 RESID 96 (L): CB 42.650 42.650 41.223 1.427 RESID 96 (L): H 8.240 8.240 8.426 -0.186 RESID 97 (G): N 111.540 111.540 114.240 -2.700 RESID 97 (G): CA 45.780 45.780 44.824 0.956 RESID 97 (G): H 8.400 8.400 8.454 -0.054 RESID 98 (Y): N 122.570 122.570 125.968 -3.398 RESID 98 (Y): HA 4.590 4.590 4.552 0.038 RESID 98 (Y): CA 58.340 58.340 58.031 0.309 RESID 98 (Y): CB 39.150 39.150 38.427 0.723 RESID 98 (Y): H 8.060 8.060 8.437 -0.377 RESID 99 (D): N 124.880 124.880 125.661 -0.781 RESID 99 (D): HA 4.560 4.560 4.680 -0.120 RESID 99 (D): CA 55.400 55.400 54.204 1.196 RESID 99 (D): CB 41.650 41.650 42.038 -0.388 RESID 99 (D): H 8.350 8.350 8.033 0.317 RESID 100 (G): N 110.340 110.340 111.156 -0.816 RESID 100 (G): CA 45.610 45.610 45.300 0.310 RESID 100 (G): H 7.540 7.540 8.455 -0.915 N HA C CA CB H RESID 23 (S): -1.339 -0.614 ----- ----- ----- -0.413 RESID 26 (R): 3.244 -0.092 ----- 0.386 -0.509 -0.255 RESID 27 (T): 4.369 -0.377 ----- 0.850 -0.130 -0.215 RESID 28 (L): 6.365 -0.253 ----- 1.252 -1.094 0.751 RESID 29 (E): 7.097 0.352 ----- -0.232 1.686 0.005 RESID 30 (Q): 3.612 0.042 ----- 0.812 0.855 0.276 RESID 31 (S): 3.260 0.023 ----- 1.398 0.713 0.325 RESID 32 (V): 1.799 -0.239 ----- 0.523 0.407 0.090 RESID 33 (G): 3.080 ----- ----- 0.360 ----- 0.461 RESID 34 (E): 1.523 0.024 ----- 0.861 1.537 -0.277 RESID 35 (W): 4.610 -0.207 ----- 1.304 -0.898 0.387 RESID 36 (L): 4.097 -0.050 ----- -0.326 0.641 0.781 RESID 37 (E): 2.606 0.010 ----- -0.237 -0.143 -0.180 RESID 38 (S): 5.816 -0.042 ----- 1.007 0.308 0.113 RESID 39 (I): 2.024 0.038 ----- 0.080 -0.978 -0.257 RESID 40 (G): 3.450 ----- ----- 1.805 ----- -0.385 RESID 41 (L): 1.701 0.270 ----- 0.183 0.567 -0.491 RESID 42 (Q): 2.293 0.039 ----- -0.064 -0.726 1.151 RESID 43 (Q): ----- 0.219 ----- -0.422 -0.509 ----- RESID 44 (Y): 1.648 0.243 ----- 1.073 0.447 -0.350 RESID 45 (E): 3.876 -0.239 ----- 1.648 0.682 0.122 RESID 46 (S): 0.194 -0.158 ----- 1.661 ----- 0.524 RESID 47 (K): 0.586 -0.018 ----- 0.926 0.711 0.307 RESID 48 (L): 1.958 -0.049 ----- 3.046 -1.791 0.423 RESID 49 (L): 0.897 -0.609 ----- 1.729 -1.062 0.939 RESID 50 (L): 0.051 -0.065 ----- 0.810 1.243 0.087 RESID 51 (N): -0.552 -0.009 ----- 1.029 1.938 -0.509 RESID 52 (G): -0.050 ----- ----- -0.136 ----- -0.405 RESID 53 (F): 5.174 -0.048 ----- 0.092 -2.027 0.580 RESID 54 (D): -3.400 0.061 ----- -1.602 0.884 -0.650 RESID 55 (D): 0.879 0.160 ----- ----- -1.121 -0.129 RESID 56 (V): ----- -0.287 ----- 1.754 0.197 0.666 RESID 57 (H): 5.811 -0.499 ----- ----- 0.304 0.316 RESID 58 (F): 4.204 -0.373 ----- 2.970 -0.409 -0.386 RESID 59 (L): 1.993 -0.258 ----- -0.097 0.491 0.164 RESID 60 (G): 3.585 ----- ----- 1.433 ----- -0.760 RESID 61 (S): 0.685 0.401 ----- -0.187 0.024 -0.168 RESID 62 (N): ----- 0.190 ----- -0.049 -0.026 ----- RESID 63 (V): -1.473 0.252 ----- -1.647 0.608 -0.643 RESID 64 (M): 8.650 0.215 ----- -0.421 3.048 -0.099 RESID 65 (E): 5.260 0.235 ----- -0.471 1.692 0.901 RESID 66 (E): 5.056 -0.227 ----- 1.595 -0.086 0.529 RESID 67 (Q): 0.407 -0.414 ----- -0.020 1.161 0.671 RESID 68 (D): 0.318 -0.006 ----- 0.627 0.934 -1.146 RESID 69 (L): -0.908 0.123 ----- -1.097 -0.148 -0.484 RESID 70 (R): 3.766 -0.115 ----- 0.952 0.217 0.528 RESID 71 (D): 3.413 0.020 ----- 0.534 -0.311 0.069 RESID 72 (I): 1.425 0.156 ----- -0.087 -0.145 -0.243 RESID 73 (G): 1.838 ----- ----- 1.519 ----- 0.565 RESID 74 (I): -1.583 0.625 ----- -1.121 -2.215 0.216 RESID 75 (S): ----- -0.668 ----- 1.925 -0.909 ----- RESID 76 (D): 3.717 -0.038 ----- -0.713 -0.270 0.138 RESID 77 (P): ----- -0.260 ----- 0.299 2.240 ----- RESID 78 (Q): 4.094 -0.042 ----- 1.183 0.161 -0.607 RESID 79 (H): 7.348 -0.215 ----- 1.230 0.694 0.161 RESID 80 (R): -2.452 -0.470 ----- 2.514 1.143 0.004 RESID 81 (R): -0.714 -0.223 ----- 1.719 0.369 -0.379 RESID 82 (K): 1.726 -0.043 ----- -0.086 1.042 0.008 RESID 83 (L): 2.812 -0.204 ----- 1.024 0.587 0.641 RESID 84 (L): 1.830 -0.287 ----- 1.375 0.159 0.577 RESID 85 (Q): -0.558 -0.177 ----- 0.322 -0.047 0.249 RESID 86 (A): 2.896 -0.049 ----- 0.766 0.603 -0.082 RESID 87 (A): 2.942 -0.003 ----- 1.215 -0.994 0.781 RESID 88 (R): 0.994 0.090 ----- -0.137 0.691 0.227 RESID 89 (S): 0.754 0.195 ----- -0.503 0.786 -0.123 RESID 90 (L): 3.477 0.140 ----- 0.114 0.190 0.286 RESID 91 (P): ----- 0.157 ----- 0.877 0.245 ----- RESID 92 (K): 7.098 0.534 ----- -0.404 3.157 0.746 RESID 93 (V): 4.733 -0.195 ----- 2.696 -1.153 0.367 RESID 94 (K): -1.211 0.058 ----- -0.217 2.532 -0.378 RESID 95 (A): 1.035 -0.296 ----- 1.537 -1.468 0.254 RESID 96 (L): 1.543 0.193 ----- 0.604 1.427 -0.186 RESID 97 (G): -2.700 ----- ----- 0.956 ----- -0.054 RESID 98 (Y): -3.398 0.038 ----- 0.309 0.723 -0.377 RESID 99 (D): -0.781 -0.120 ----- 1.196 -0.388 0.317 RESID 100 (G): -0.816 ----- ----- 0.310 ----- -0.915 DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 70 Average Difference: -2.110 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 84 Average Difference: 0.018 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 74 Average Difference: -0.652 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 68 Average Difference: -0.297 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 71 Average Difference: -0.073 +/- 0.478 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.052 0.458 RESID 22 (I): CA 63.400 63.400 62.778 0.623 RESID 22 (I): CB 39.150 39.150 38.325 0.826 RESID 23 (S): N 120.770 120.770 113.725 7.045 RESID 23 (S): HA 4.170 4.170 4.198 -0.028 RESID 23 (S): H 8.370 8.370 7.862 0.508 RESID 26 (R): N 123.960 123.960 121.449 2.511 RESID 26 (R): HA 4.420 4.420 4.782 -0.362 RESID 26 (R): CA 56.400 56.400 55.752 0.648 RESID 26 (R): CB 30.220 30.220 31.195 -0.975 RESID 26 (R): H 8.160 8.160 8.457 -0.297 RESID 27 (T): N 117.400 117.400 115.190 2.210 RESID 27 (T): HA 4.240 4.240 4.543 -0.303 RESID 27 (T): CA 61.710 61.710 61.385 0.325 RESID 27 (T): CB 70.280 70.280 69.900 0.380 RESID 27 (T): H 8.150 8.150 8.146 0.004 RESID 28 (L): N 125.240 125.240 120.372 4.868 RESID 28 (L): HA 4.300 4.300 4.570 -0.270 RESID 28 (L): CA 55.800 55.800 54.459 1.341 RESID 28 (L): CB 42.650 42.650 45.624 -2.974 RESID 28 (L): H 8.230 8.230 8.532 -0.302 RESID 29 (E): N 123.420 123.420 120.611 2.809 RESID 29 (E): HA 4.300 4.300 4.494 -0.194 RESID 29 (E): CA 57.130 57.130 55.649 1.481 RESID 29 (E): CB 30.340 30.340 30.194 0.146 RESID 29 (E): H 8.360 8.360 8.359 0.001 RESID 30 (Q): N 122.830 122.830 120.020 2.810 RESID 30 (Q): HA 4.540 4.540 4.229 0.311 RESID 30 (Q): CA 55.920 55.920 56.457 -0.537 RESID 30 (Q): CB 31.300 31.300 28.832 2.468 RESID 30 (Q): H 8.090 8.090 7.885 0.205 RESID 31 (S): N 120.590 120.590 117.447 3.143 RESID 31 (S): HA 4.700 4.700 4.290 0.410 RESID 31 (S): CA 57.610 57.610 57.439 0.171 RESID 31 (S): CB 65.900 65.900 63.981 1.919 RESID 31 (S): H 8.760 8.760 8.135 0.625 RESID 32 (V): N 124.160 124.160 122.115 2.045 RESID 32 (V): HA 3.770 3.770 4.087 -0.317 RESID 32 (V): CA 67.630 67.630 67.319 0.312 RESID 32 (V): CB 32.270 32.270 31.844 0.426 RESID 32 (V): H 9.030 9.030 8.982 0.048 RESID 33 (G): N 110.070 110.070 107.160 2.910 RESID 33 (G): CA 48.200 48.200 47.665 0.535 RESID 33 (G): H 9.020 9.020 8.358 0.662 RESID 34 (E): N 124.850 124.850 123.357 1.493 RESID 34 (E): HA 4.080 4.080 4.119 -0.039 RESID 34 (E): CA 59.420 59.420 58.977 0.443 RESID 34 (E): CB 30.340 30.340 29.003 1.337 RESID 34 (E): H 7.960 7.960 8.550 -0.590 RESID 35 (W): N 125.670 125.670 120.738 4.932 RESID 35 (W): HA 4.240 4.240 4.319 -0.079 RESID 35 (W): CA 61.710 61.710 60.454 1.256 RESID 35 (W): CB 28.280 28.280 29.177 -0.897 RESID 35 (W): H 8.580 8.580 8.317 0.263 RESID 36 (L): N 121.440 121.440 118.611 2.829 RESID 36 (L): HA 3.350 3.350 3.412 -0.062 RESID 36 (L): CA 57.370 57.370 57.795 -0.425 RESID 36 (L): CB 41.920 41.920 41.245 0.675 RESID 36 (L): H 9.130 9.130 8.458 0.672 RESID 37 (E): N 122.290 122.290 119.639 2.651 RESID 37 (E): HA 4.010 4.010 3.963 0.047 RESID 37 (E): CA 59.060 59.060 59.421 -0.361 RESID 37 (E): CB 29.060 29.060 29.257 -0.197 RESID 37 (E): H 8.250 8.250 8.509 -0.259 RESID 38 (S): N 118.850 118.850 113.017 5.833 RESID 38 (S): HA 4.280 4.280 4.331 -0.051 RESID 38 (S): CA 61.820 61.820 60.446 1.374 RESID 38 (S): CB 63.650 63.650 63.538 0.112 RESID 38 (S): H 7.850 7.850 7.830 0.020 RESID 39 (I): N 115.190 115.190 112.132 3.058 RESID 39 (I): HA 4.510 4.510 4.442 0.068 RESID 39 (I): CA 60.990 60.990 60.913 0.077 RESID 39 (I): CB 38.660 38.660 39.434 -0.775 RESID 39 (I): H 6.940 6.940 7.226 -0.286 RESID 40 (G): N 112.250 112.250 108.880 3.370 RESID 40 (G): CA 47.180 47.180 45.524 1.656 RESID 40 (G): H 7.630 7.630 7.971 -0.341 RESID 41 (L): N 121.470 121.470 119.393 2.077 RESID 41 (L): HA 4.770 4.770 4.660 0.111 RESID 41 (L): CA 53.630 53.630 53.343 0.287 RESID 41 (L): CB 43.130 43.130 42.578 0.552 RESID 41 (L): H 7.810 7.810 8.268 -0.458 RESID 42 (Q): N 122.310 122.310 120.080 2.230 RESID 42 (Q): HA 3.890 3.890 3.868 0.022 RESID 42 (Q): CA 59.410 59.410 59.564 -0.154 RESID 42 (Q): CB 27.560 27.560 28.284 -0.724 RESID 42 (Q): H 9.070 9.070 7.948 1.122 RESID 43 (Q): HA 4.240 4.240 4.038 0.202 RESID 43 (Q): CA 58.000 58.000 58.267 -0.267 RESID 43 (Q): CB 27.320 27.320 27.379 -0.059 RESID 44 (Y): N 121.180 121.180 120.850 0.330 RESID 44 (Y): HA 4.790 4.790 4.540 0.250 RESID 44 (Y): CA 58.580 58.580 56.712 1.867 RESID 44 (Y): CB 38.300 38.300 38.112 0.188 RESID 44 (Y): H 7.640 7.640 7.723 -0.083 RESID 45 (E): N 124.810 124.810 120.952 3.858 RESID 45 (E): HA 3.610 3.610 3.864 -0.254 RESID 45 (E): CA 61.590 61.590 59.940 1.650 RESID 45 (E): CB 30.090 30.090 29.200 0.890 RESID 45 (E): H 7.850 7.850 7.725 0.125 RESID 46 (S): N 114.660 114.660 114.719 -0.059 RESID 46 (S): HA 4.000 4.000 4.182 -0.182 RESID 46 (S): CA 62.920 62.920 61.789 1.131 RESID 46 (S): H 8.790 8.790 8.152 0.638 RESID 47 (K): N 122.810 122.810 120.983 1.827 RESID 47 (K): HA 4.120 4.120 4.118 0.002 RESID 47 (K): CA 59.560 59.560 58.764 0.796 RESID 47 (K): CB 32.950 32.950 32.484 0.466 RESID 47 (K): H 7.810 7.810 7.607 0.203 RESID 48 (L): N 121.420 121.420 119.396 2.024 RESID 48 (L): HA 4.210 4.210 4.295 -0.085 RESID 48 (L): CA 59.420 59.420 56.270 3.151 RESID 48 (L): CB 40.350 40.350 42.153 -1.802 RESID 48 (L): H 8.010 8.010 7.521 0.489 RESID 49 (L): N 121.260 121.260 120.491 0.769 RESID 49 (L): HA 3.890 3.890 4.499 -0.609 RESID 49 (L): CA 59.060 59.060 57.418 1.642 RESID 49 (L): CB 41.920 41.920 43.018 -1.098 RESID 49 (L): H 8.520 8.520 7.605 0.915 RESID 50 (L): N 121.260 121.260 121.196 0.064 RESID 50 (L): HA 4.220 4.220 4.281 -0.061 RESID 50 (L): CA 57.010 57.010 56.318 0.692 RESID 50 (L): CB 42.160 42.160 40.998 1.162 RESID 50 (L): H 8.530 8.530 8.512 0.018 RESID 51 (N): N 116.660 116.660 117.227 -0.567 RESID 51 (N): HA 4.840 4.840 4.831 0.009 RESID 51 (N): CA 54.110 54.110 53.028 1.082 RESID 51 (N): CB 40.960 40.960 38.952 2.008 RESID 51 (N): H 7.280 7.280 7.801 -0.521 RESID 52 (G): N 107.530 107.530 107.713 -0.183 RESID 52 (G): CA 46.130 46.130 46.252 -0.122 RESID 52 (G): H 7.720 7.720 8.065 -0.345 RESID 53 (F): N 123.430 123.430 118.526 4.904 RESID 53 (F): HA 4.800 4.800 4.859 -0.059 RESID 53 (F): CA 56.650 56.650 56.454 0.196 RESID 53 (F): CB 38.100 38.100 40.048 -1.948 RESID 53 (F): H 8.210 8.210 7.654 0.556 RESID 54 (D): N 117.170 117.170 120.295 -3.125 RESID 54 (D): HA 4.570 4.570 4.560 0.010 RESID 54 (D): CA 53.990 53.990 55.467 -1.477 RESID 54 (D): CB 41.800 41.800 40.764 1.036 RESID 54 (D): H 7.720 7.720 8.383 -0.663 RESID 55 (D): N 121.390 121.390 120.748 0.642 RESID 55 (D): HA 4.660 4.660 4.607 0.053 RESID 55 (D): CB 39.270 39.270 40.081 -0.811 RESID 55 (D): H 7.830 7.830 8.001 -0.171 RESID 56 (V): HA 3.410 3.410 3.741 -0.331 RESID 56 (V): CA 66.060 66.060 64.749 1.311 RESID 56 (V): CB 31.780 31.780 31.723 0.057 RESID 56 (V): H 8.800 8.800 8.258 0.542 RESID 57 (H): N 121.390 121.390 115.764 5.626 RESID 57 (H): HA 4.200 4.200 4.510 -0.310 RESID 57 (H): CB 29.130 29.130 29.802 -0.672 RESID 57 (H): H 8.390 8.390 8.081 0.310 RESID 58 (F): N 121.980 121.980 117.174 4.806 RESID 58 (F): HA 4.360 4.360 4.607 -0.247 RESID 58 (F): CA 60.150 60.150 57.727 2.422 RESID 58 (F): CB 39.870 39.870 41.022 -1.152 RESID 58 (F): H 7.930 7.930 8.200 -0.270 RESID 59 (L): N 121.800 121.800 119.748 2.052 RESID 59 (L): HA 4.040 4.040 4.223 -0.183 RESID 59 (L): CA 57.730 57.730 57.774 -0.044 RESID 59 (L): CB 41.920 41.920 41.422 0.498 RESID 59 (L): H 7.730 7.730 7.542 0.188 RESID 60 (G): N 106.180 106.180 103.218 2.962 RESID 60 (G): CA 46.100 46.100 44.827 1.274 RESID 60 (G): H 7.800 7.800 8.480 -0.680 RESID 61 (S): N 116.150 116.150 115.305 0.845 RESID 61 (S): HA 4.770 4.770 4.149 0.621 RESID 61 (S): CA 59.370 59.370 59.534 -0.164 RESID 61 (S): CB 64.450 64.450 63.029 1.421 RESID 61 (S): H 7.610 7.610 7.600 0.010 RESID 62 (N): HA 4.670 4.670 4.377 0.293 RESID 62 (N): CA 53.870 53.870 54.145 -0.275 RESID 62 (N): CB 39.150 39.150 39.474 -0.324 RESID 63 (V): N 120.030 120.030 120.758 -0.728 RESID 63 (V): HA 4.090 4.090 3.867 0.223 RESID 63 (V): CA 62.680 62.680 64.215 -1.534 RESID 63 (V): CB 32.870 32.870 32.561 0.309 RESID 63 (V): H 7.770 7.770 8.434 -0.664 RESID 64 (M): N 125.400 125.400 117.276 8.124 RESID 64 (M): HA 4.460 4.460 4.159 0.301 RESID 64 (M): CA 55.610 55.610 56.034 -0.424 RESID 64 (M): CB 34.400 34.400 30.960 3.440 RESID 64 (M): H 7.900 7.900 8.231 -0.331 RESID 65 (E): N 124.210 124.210 118.777 5.433 RESID 65 (E): HA 4.680 4.680 4.448 0.232 RESID 65 (E): CA 54.720 54.720 55.492 -0.772 RESID 65 (E): CB 33.000 33.000 32.215 0.785 RESID 65 (E): H 8.810 8.810 8.154 0.656 RESID 66 (E): N 125.500 125.500 119.643 5.857 RESID 66 (E): HA 3.660 3.660 3.858 -0.198 RESID 66 (E): CA 61.620 61.620 60.083 1.537 RESID 66 (E): CB 29.250 29.250 29.365 -0.115 RESID 66 (E): H 9.290 9.290 8.919 0.371 RESID 67 (Q): N 119.780 119.780 119.439 0.341 RESID 67 (Q): HA 3.740 3.740 4.025 -0.285 RESID 67 (Q): CA 59.060 59.060 59.362 -0.302 RESID 67 (Q): CB 29.080 29.080 28.209 0.872 RESID 67 (Q): H 9.090 9.090 8.539 0.551 RESID 68 (D): N 119.450 119.450 120.212 -0.762 RESID 68 (D): HA 4.460 4.460 4.487 -0.027 RESID 68 (D): CA 57.800 57.800 57.479 0.321 RESID 68 (D): CB 41.390 41.390 40.693 0.697 RESID 68 (D): H 7.400 7.400 7.456 -0.056 RESID 69 (L): N 116.950 116.950 118.794 -1.844 RESID 69 (L): HA 4.140 4.140 3.949 0.191 RESID 69 (L): CA 56.530 56.530 57.403 -0.873 RESID 69 (L): CB 41.560 41.560 41.500 0.060 RESID 69 (L): H 7.180 7.180 8.070 -0.890 RESID 70 (R): N 123.140 123.140 119.582 3.558 RESID 70 (R): HA 3.920 3.920 4.101 -0.181 RESID 70 (R): CA 59.780 59.780 58.921 0.859 RESID 70 (R): CB 30.220 30.220 30.277 -0.057 RESID 70 (R): H 7.990 7.990 8.201 -0.211 RESID 71 (D): N 121.960 121.960 118.603 3.357 RESID 71 (D): HA 4.450 4.450 4.446 0.004 RESID 71 (D): CA 57.360 57.360 56.891 0.469 RESID 71 (D): CB 40.550 40.550 40.979 -0.429 RESID 71 (D): H 8.460 8.460 8.125 0.335 RESID 72 (I): N 112.900 112.900 110.893 2.007 RESID 72 (I): HA 4.490 4.490 4.305 0.185 RESID 72 (I): CA 61.960 61.960 62.250 -0.290 RESID 72 (I): CB 38.300 38.300 38.660 -0.360 RESID 72 (I): H 7.180 7.180 7.516 -0.336 RESID 73 (G): N 108.400 108.400 107.006 1.394 RESID 73 (G): CA 46.150 46.150 44.751 1.399 RESID 73 (G): H 7.650 7.650 7.337 0.313 RESID 74 (I): N 123.110 123.110 125.069 -1.959 RESID 74 (I): HA 4.130 4.130 3.415 0.715 RESID 74 (I): CA 61.230 61.230 62.258 -1.028 RESID 74 (I): CB 34.440 34.440 36.641 -2.201 RESID 74 (I): H 7.860 7.860 7.656 0.204 RESID 75 (S): HA 3.820 3.820 4.581 -0.761 RESID 75 (S): CA 59.540 59.540 57.206 2.334 RESID 75 (S): CB 63.630 63.630 64.396 -0.766 RESID 76 (D): N 127.640 127.640 123.118 4.522 RESID 76 (D): HA 4.800 4.800 4.964 -0.164 RESID 76 (D): CA 52.300 52.300 51.048 1.252 RESID 76 (D): CB 42.040 42.040 42.699 -0.659 RESID 76 (D): H 8.000 8.000 7.757 0.243 RESID 77 (P): HA 3.990 3.990 4.294 -0.304 RESID 77 (P): CA 65.580 65.580 65.397 0.183 RESID 77 (P): CB 34.440 34.440 32.109 2.331 RESID 78 (Q): N 120.390 120.390 116.738 3.652 RESID 78 (Q): HA 4.150 4.150 4.138 0.012 RESID 78 (Q): CA 59.180 59.180 58.424 0.756 RESID 78 (Q): CB 27.800 27.800 28.385 -0.585 RESID 78 (Q): H 8.200 8.200 8.795 -0.595 RESID 79 (H): N 123.160 123.160 119.133 4.027 RESID 79 (H): HA 4.400 4.400 4.521 -0.121 RESID 79 (H): CA 57.490 57.490 57.613 -0.123 RESID 79 (H): CB 31.180 31.180 30.158 1.022 RESID 79 (H): H 8.060 8.060 7.933 0.127 RESID 80 (R): N 118.250 118.250 119.365 -1.115 RESID 80 (R): HA 3.760 3.760 3.990 -0.230 RESID 80 (R): CA 61.840 61.840 59.981 1.859 RESID 80 (R): CB 31.780 31.780 30.241 1.538 RESID 80 (R): H 8.060 8.060 8.554 -0.494 RESID 81 (R): N 118.850 118.850 118.803 0.047 RESID 81 (R): HA 3.930 3.930 4.224 -0.294 RESID 81 (R): CA 60.270 60.270 58.857 1.413 RESID 81 (R): CB 30.220 30.220 30.133 0.087 RESID 81 (R): H 7.700 7.700 7.857 -0.157 RESID 82 (K): N 121.700 121.700 121.200 0.500 RESID 82 (K): HA 4.050 4.050 4.044 0.006 RESID 82 (K): CA 59.660 59.660 59.690 -0.030 RESID 82 (K): CB 33.110 33.110 32.162 0.948 RESID 82 (K): H 8.030 8.030 7.577 0.453 RESID 83 (L): N 122.310 122.310 119.510 2.800 RESID 83 (L): HA 3.810 3.810 4.059 -0.249 RESID 83 (L): CA 58.460 58.460 57.754 0.706 RESID 83 (L): CB 42.650 42.650 41.337 1.313 RESID 83 (L): H 8.130 8.130 8.329 -0.199 RESID 84 (L): N 119.760 119.760 119.251 0.509 RESID 84 (L): HA 3.970 3.970 4.110 -0.140 RESID 84 (L): CA 58.340 58.340 57.354 0.986 RESID 84 (L): CB 42.040 42.040 41.644 0.396 RESID 84 (L): H 8.030 8.030 7.494 0.536 RESID 85 (Q): N 119.520 119.520 119.593 -0.073 RESID 85 (Q): HA 4.000 4.000 4.162 -0.162 RESID 85 (Q): CA 59.000 59.000 59.006 -0.006 RESID 85 (Q): CB 28.890 28.890 28.869 0.021 RESID 85 (Q): H 8.340 8.340 8.263 0.077 RESID 86 (A): N 124.280 124.280 120.337 3.943 RESID 86 (A): HA 4.290 4.290 4.486 -0.196 RESID 86 (A): CA 55.200 55.200 53.980 1.220 RESID 86 (A): CB 19.350 19.350 18.980 0.370 RESID 86 (A): H 8.320 8.320 8.205 0.115 RESID 87 (A): N 124.840 124.840 121.035 3.805 RESID 87 (A): HA 4.050 4.050 4.158 -0.108 RESID 87 (A): CA 55.320 55.320 54.305 1.015 RESID 87 (A): CB 18.150 18.150 19.241 -1.091 RESID 87 (A): H 8.770 8.770 7.839 0.931 RESID 88 (R): N 118.020 118.020 117.082 0.938 RESID 88 (R): HA 4.240 4.240 4.152 0.088 RESID 88 (R): CA 58.090 58.090 57.942 0.148 RESID 88 (R): CB 30.440 30.440 30.480 -0.040 RESID 88 (R): H 8.010 8.010 7.804 0.206 RESID 89 (S): N 115.060 115.060 112.551 2.509 RESID 89 (S): HA 4.530 4.530 4.333 0.197 RESID 89 (S): CA 58.630 58.630 59.199 -0.569 RESID 89 (S): CB 64.370 64.370 63.378 0.992 RESID 89 (S): H 7.620 7.620 7.716 -0.096 RESID 90 (L): N 126.540 126.540 123.621 2.919 RESID 90 (L): HA 4.410 4.410 4.327 0.083 RESID 90 (L): CA 54.470 54.470 53.706 0.764 RESID 90 (L): CB 41.440 41.440 41.952 -0.512 RESID 90 (L): H 7.350 7.350 7.128 0.222 RESID 91 (P): HA 4.390 4.390 4.496 -0.106 RESID 91 (P): CA 63.280 63.280 62.677 0.603 RESID 91 (P): CB 32.510 32.510 31.391 1.119 RESID 92 (K): N 122.480 122.480 124.999 -2.519 RESID 92 (K): HA 4.320 4.320 4.165 0.155 RESID 92 (K): CA 56.280 56.280 56.236 0.044 RESID 92 (K): CB 33.350 33.350 32.911 0.439 RESID 92 (K): H 8.330 8.330 8.489 -0.159 RESID 93 (V): N 122.310 122.310 119.526 2.784 RESID 93 (V): HA 4.070 4.070 4.277 -0.207 RESID 93 (V): CA 63.130 63.130 61.246 1.884 RESID 93 (V): CB 33.230 33.230 33.633 -0.403 RESID 93 (V): H 8.060 8.060 8.285 -0.225 RESID 94 (K): N 127.330 127.330 127.851 -0.521 RESID 94 (K): HA 4.290 4.290 4.386 -0.096 RESID 94 (K): CA 56.530 56.530 55.663 0.866 RESID 94 (K): CB 33.470 33.470 29.466 4.004 RESID 94 (K): H 8.340 8.340 8.703 -0.363 RESID 95 (A): N 127.620 127.620 122.338 5.282 RESID 95 (A): HA 4.270 4.270 4.421 -0.151 RESID 95 (A): CA 52.980 52.980 51.348 1.632 RESID 95 (A): CB 19.350 19.350 19.991 -0.641 RESID 95 (A): H 8.290 8.290 7.599 0.691 RESID 96 (L): N 123.670 123.670 119.908 3.762 RESID 96 (L): HA 4.300 4.300 4.042 0.258 RESID 96 (L): CA 56.530 56.530 54.380 2.150 RESID 96 (L): CB 42.650 42.650 42.250 0.400 RESID 96 (L): H 8.240 8.240 8.616 -0.376 RESID 97 (G): N 111.540 111.540 111.995 -0.455 RESID 97 (G): CA 45.780 45.780 45.045 0.735 RESID 97 (G): H 8.400 8.400 8.174 0.226 RESID 98 (Y): N 122.570 122.570 120.159 2.411 RESID 98 (Y): HA 4.590 4.590 4.119 0.471 RESID 98 (Y): CA 58.340 58.340 58.467 -0.127 RESID 98 (Y): CB 39.150 39.150 37.562 1.588 RESID 98 (Y): H 8.060 8.060 7.966 0.094 RESID 99 (D): N 124.880 124.880 118.849 6.031 RESID 99 (D): HA 4.560 4.560 4.922 -0.362 RESID 99 (D): CA 55.400 55.400 55.724 -0.324 RESID 99 (D): CB 41.650 41.650 41.741 -0.091 RESID 99 (D): H 8.350 8.350 8.584 -0.234 RESID 100 (G): N 110.340 110.340 108.316 2.024 RESID 100 (G): CA 45.610 45.610 44.979 0.631 RESID 100 (G): H 7.540 7.540 7.896 -0.356 N HA C CA CB H RESID 23 (S): 7.045 -0.028 ----- ----- ----- 0.508 RESID 26 (R): 2.511 -0.362 ----- 0.648 -0.975 -0.297 RESID 27 (T): 2.210 -0.303 ----- 0.325 0.380 0.004 RESID 28 (L): 4.868 -0.270 ----- 1.341 -2.974 -0.302 RESID 29 (E): 2.809 -0.194 ----- 1.481 0.146 0.001 RESID 30 (Q): 2.810 0.311 ----- -0.537 2.468 0.205 RESID 31 (S): 3.143 0.410 ----- 0.171 1.919 0.625 RESID 32 (V): 2.045 -0.317 ----- 0.312 0.426 0.048 RESID 33 (G): 2.910 ----- ----- 0.535 ----- 0.662 RESID 34 (E): 1.493 -0.039 ----- 0.443 1.337 -0.590 RESID 35 (W): 4.932 -0.079 ----- 1.256 -0.897 0.263 RESID 36 (L): 2.829 -0.062 ----- -0.425 0.675 0.672 RESID 37 (E): 2.651 0.047 ----- -0.361 -0.197 -0.259 RESID 38 (S): 5.833 -0.051 ----- 1.374 0.112 0.020 RESID 39 (I): 3.058 0.068 ----- 0.077 -0.775 -0.286 RESID 40 (G): 3.370 ----- ----- 1.656 ----- -0.341 RESID 41 (L): 2.077 0.111 ----- 0.287 0.552 -0.458 RESID 42 (Q): 2.230 0.022 ----- -0.154 -0.724 1.122 RESID 43 (Q): ----- 0.202 ----- -0.267 -0.059 ----- RESID 44 (Y): 0.330 0.250 ----- 1.867 0.188 -0.083 RESID 45 (E): 3.858 -0.254 ----- 1.650 0.890 0.125 RESID 46 (S): -0.059 -0.182 ----- 1.131 ----- 0.638 RESID 47 (K): 1.827 0.002 ----- 0.796 0.466 0.203 RESID 48 (L): 2.024 -0.085 ----- 3.151 -1.802 0.489 RESID 49 (L): 0.769 -0.609 ----- 1.642 -1.098 0.915 RESID 50 (L): 0.064 -0.061 ----- 0.692 1.162 0.018 RESID 51 (N): -0.567 0.009 ----- 1.082 2.008 -0.521 RESID 52 (G): -0.183 ----- ----- -0.122 ----- -0.345 RESID 53 (F): 4.904 -0.059 ----- 0.196 -1.948 0.556 RESID 54 (D): -3.125 0.010 ----- -1.477 1.036 -0.663 RESID 55 (D): 0.642 0.053 ----- ----- -0.811 -0.171 RESID 56 (V): ----- -0.331 ----- 1.311 0.057 0.542 RESID 57 (H): 5.626 -0.310 ----- ----- -0.672 0.310 RESID 58 (F): 4.806 -0.247 ----- 2.422 -1.152 -0.270 RESID 59 (L): 2.052 -0.183 ----- -0.044 0.498 0.188 RESID 60 (G): 2.962 ----- ----- 1.274 ----- -0.680 RESID 61 (S): 0.845 0.621 ----- -0.164 1.421 0.010 RESID 62 (N): ----- 0.293 ----- -0.275 -0.324 ----- RESID 63 (V): -0.728 0.223 ----- -1.534 0.309 -0.664 RESID 64 (M): 8.124 0.301 ----- -0.424 3.440 -0.331 RESID 65 (E): 5.433 0.232 ----- -0.772 0.785 0.656 RESID 66 (E): 5.857 -0.198 ----- 1.537 -0.115 0.371 RESID 67 (Q): 0.341 -0.285 ----- -0.302 0.872 0.551 RESID 68 (D): -0.762 -0.027 ----- 0.321 0.697 -0.056 RESID 69 (L): -1.844 0.191 ----- -0.873 0.060 -0.890 RESID 70 (R): 3.558 -0.181 ----- 0.859 -0.057 -0.211 RESID 71 (D): 3.357 0.004 ----- 0.469 -0.429 0.335 RESID 72 (I): 2.007 0.185 ----- -0.290 -0.360 -0.336 RESID 73 (G): 1.394 ----- ----- 1.399 ----- 0.313 RESID 74 (I): -1.959 0.715 ----- -1.028 -2.201 0.204 RESID 75 (S): ----- -0.761 ----- 2.334 -0.766 ----- RESID 76 (D): 4.522 -0.164 ----- 1.252 -0.659 0.243 RESID 77 (P): ----- -0.304 ----- 0.183 2.331 ----- RESID 78 (Q): 3.652 0.012 ----- 0.756 -0.585 -0.595 RESID 79 (H): 4.027 -0.121 ----- -0.123 1.022 0.127 RESID 80 (R): -1.115 -0.230 ----- 1.859 1.538 -0.494 RESID 81 (R): 0.047 -0.294 ----- 1.413 0.087 -0.157 RESID 82 (K): 0.500 0.006 ----- -0.030 0.948 0.453 RESID 83 (L): 2.800 -0.249 ----- 0.706 1.313 -0.199 RESID 84 (L): 0.509 -0.140 ----- 0.986 0.396 0.536 RESID 85 (Q): -0.073 -0.162 ----- -0.006 0.021 0.077 RESID 86 (A): 3.943 -0.196 ----- 1.220 0.370 0.115 RESID 87 (A): 3.805 -0.108 ----- 1.015 -1.091 0.931 RESID 88 (R): 0.938 0.088 ----- 0.148 -0.040 0.206 RESID 89 (S): 2.509 0.197 ----- -0.569 0.992 -0.096 RESID 90 (L): 2.919 0.083 ----- 0.764 -0.512 0.222 RESID 91 (P): ----- -0.106 ----- 0.603 1.119 ----- RESID 92 (K): -2.519 0.155 ----- 0.044 0.439 -0.159 RESID 93 (V): 2.784 -0.207 ----- 1.884 -0.403 -0.225 RESID 94 (K): -0.521 -0.096 ----- 0.866 4.004 -0.363 RESID 95 (A): 5.282 -0.151 ----- 1.632 -0.641 0.691 RESID 96 (L): 3.762 0.258 ----- 2.150 0.400 -0.376 RESID 97 (G): -0.455 ----- ----- 0.735 ----- 0.226 RESID 98 (Y): 2.411 0.471 ----- -0.127 1.588 0.094 RESID 99 (D): 6.031 -0.362 ----- -0.324 -0.091 -0.234 RESID 100 (G): 2.024 ----- ----- 0.631 ----- -0.356 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 70 Average Difference: -2.259 +/- 2.327 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 84 Average Difference: 0.016 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 74 Average Difference: -0.585 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.218 ppm Count: 68 Average Difference: -0.249 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 71 Average Difference: -0.049 +/- 0.437 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 5.210 -0.700 RESID 22 (I): CA 63.400 63.400 60.517 2.883 RESID 22 (I): CB 39.150 39.150 40.461 -1.311 RESID 23 (S): N 120.770 120.770 115.769 5.001 RESID 23 (S): HA 4.170 4.170 5.114 -0.944 RESID 23 (S): H 8.370 8.370 9.038 -0.668 RESID 26 (R): N 123.960 123.960 118.865 5.095 RESID 26 (R): HA 4.420 4.420 4.509 -0.089 RESID 26 (R): CA 56.400 56.400 55.664 0.736 RESID 26 (R): CB 30.220 30.220 30.310 -0.090 RESID 26 (R): H 8.160 8.160 8.374 -0.214 RESID 27 (T): N 117.400 117.400 114.476 2.924 RESID 27 (T): HA 4.240 4.240 4.502 -0.262 RESID 27 (T): CA 61.710 61.710 61.912 -0.202 RESID 27 (T): CB 70.280 70.280 69.974 0.306 RESID 27 (T): H 8.150 8.150 8.044 0.106 RESID 28 (L): N 125.240 125.240 117.956 7.284 RESID 28 (L): HA 4.300 4.300 4.403 -0.103 RESID 28 (L): CA 55.800 55.800 54.737 1.063 RESID 28 (L): CB 42.650 42.650 44.322 -1.672 RESID 28 (L): H 8.230 8.230 7.755 0.475 RESID 29 (E): N 123.420 123.420 114.820 8.600 RESID 29 (E): HA 4.300 4.300 4.007 0.293 RESID 29 (E): CA 57.130 57.130 57.343 -0.213 RESID 29 (E): CB 30.340 30.340 27.855 2.485 RESID 29 (E): H 8.360 8.360 8.348 0.012 RESID 30 (Q): N 122.830 122.830 116.897 5.933 RESID 30 (Q): HA 4.540 4.540 4.567 -0.028 RESID 30 (Q): CA 55.920 55.920 54.349 1.571 RESID 30 (Q): CB 31.300 31.300 30.300 1.000 RESID 30 (Q): H 8.090 8.090 7.703 0.387 RESID 31 (S): N 120.590 120.590 119.589 1.001 RESID 31 (S): HA 4.700 4.700 4.341 0.359 RESID 31 (S): CA 57.610 57.610 58.034 -0.424 RESID 31 (S): CB 65.900 65.900 63.774 2.126 RESID 31 (S): H 8.760 8.760 8.680 0.080 RESID 32 (V): N 124.160 124.160 122.152 2.008 RESID 32 (V): HA 3.770 3.770 4.051 -0.281 RESID 32 (V): CA 67.630 67.630 66.972 0.659 RESID 32 (V): CB 32.270 32.270 31.114 1.155 RESID 32 (V): H 9.030 9.030 9.010 0.020 RESID 33 (G): N 110.070 110.070 107.175 2.895 RESID 33 (G): CA 48.200 48.200 47.785 0.415 RESID 33 (G): H 9.020 9.020 8.593 0.427 RESID 34 (E): N 124.850 124.850 122.744 2.106 RESID 34 (E): HA 4.080 4.080 4.051 0.029 RESID 34 (E): CA 59.420 59.420 58.595 0.825 RESID 34 (E): CB 30.340 30.340 28.895 1.446 RESID 34 (E): H 7.960 7.960 8.071 -0.111 RESID 35 (W): N 125.670 125.670 121.391 4.279 RESID 35 (W): HA 4.240 4.240 4.631 -0.391 RESID 35 (W): CA 61.710 61.710 59.935 1.774 RESID 35 (W): CB 28.280 28.280 29.005 -0.725 RESID 35 (W): H 8.580 8.580 8.383 0.197 RESID 36 (L): N 121.440 121.440 117.379 4.061 RESID 36 (L): HA 3.350 3.350 3.395 -0.045 RESID 36 (L): CA 57.370 57.370 57.662 -0.292 RESID 36 (L): CB 41.920 41.920 41.305 0.615 RESID 36 (L): H 9.130 9.130 8.314 0.816 RESID 37 (E): N 122.290 122.290 119.486 2.804 RESID 37 (E): HA 4.010 4.010 3.999 0.011 RESID 37 (E): CA 59.060 59.060 59.274 -0.214 RESID 37 (E): CB 29.060 29.060 29.261 -0.201 RESID 37 (E): H 8.250 8.250 8.410 -0.160 RESID 38 (S): N 118.850 118.850 113.060 5.790 RESID 38 (S): HA 4.280 4.280 4.294 -0.014 RESID 38 (S): CA 61.820 61.820 60.618 1.202 RESID 38 (S): CB 63.650 63.650 63.317 0.333 RESID 38 (S): H 7.850 7.850 7.862 -0.012 RESID 39 (I): N 115.190 115.190 112.563 2.627 RESID 39 (I): HA 4.510 4.510 4.366 0.144 RESID 39 (I): CA 60.990 60.990 61.202 -0.212 RESID 39 (I): CB 38.660 38.660 39.757 -1.097 RESID 39 (I): H 6.940 6.940 7.195 -0.255 RESID 40 (G): N 112.250 112.250 108.801 3.449 RESID 40 (G): CA 47.180 47.180 45.301 1.879 RESID 40 (G): H 7.630 7.630 8.028 -0.398 RESID 41 (L): N 121.470 121.470 118.784 2.686 RESID 41 (L): HA 4.770 4.770 4.440 0.330 RESID 41 (L): CA 53.630 53.630 53.477 0.153 RESID 41 (L): CB 43.130 43.130 41.579 1.551 RESID 41 (L): H 7.810 7.810 8.280 -0.470 RESID 42 (Q): N 122.310 122.310 120.402 1.908 RESID 42 (Q): HA 3.890 3.890 3.857 0.033 RESID 42 (Q): CA 59.410 59.410 59.565 -0.154 RESID 42 (Q): CB 27.560 27.560 28.314 -0.754 RESID 42 (Q): H 9.070 9.070 7.964 1.106 RESID 43 (Q): HA 4.240 4.240 4.042 0.198 RESID 43 (Q): CA 58.000 58.000 58.443 -0.443 RESID 43 (Q): CB 27.320 27.320 27.777 -0.457 RESID 44 (Y): N 121.180 121.180 120.095 1.085 RESID 44 (Y): HA 4.790 4.790 4.423 0.367 RESID 44 (Y): CA 58.580 58.580 58.303 0.277 RESID 44 (Y): CB 38.300 38.300 38.296 0.004 RESID 44 (Y): H 7.640 7.640 8.101 -0.461 RESID 45 (E): N 124.810 124.810 121.154 3.656 RESID 45 (E): HA 3.610 3.610 3.848 -0.238 RESID 45 (E): CA 61.590 61.590 60.210 1.380 RESID 45 (E): CB 30.090 30.090 29.409 0.681 RESID 45 (E): H 7.850 7.850 7.832 0.018 RESID 46 (S): N 114.660 114.660 114.770 -0.110 RESID 46 (S): HA 4.000 4.000 4.147 -0.147 RESID 46 (S): CA 62.920 62.920 61.839 1.081 RESID 46 (S): H 8.790 8.790 8.365 0.425 RESID 47 (K): N 122.810 122.810 122.143 0.667 RESID 47 (K): HA 4.120 4.120 4.108 0.012 RESID 47 (K): CA 59.560 59.560 58.849 0.711 RESID 47 (K): CB 32.950 32.950 32.362 0.588 RESID 47 (K): H 7.810 7.810 8.130 -0.320 RESID 48 (L): N 121.420 121.420 118.496 2.924 RESID 48 (L): HA 4.210 4.210 4.298 -0.088 RESID 48 (L): CA 59.420 59.420 56.326 3.094 RESID 48 (L): CB 40.350 40.350 42.096 -1.746 RESID 48 (L): H 8.010 8.010 8.397 -0.387 RESID 49 (L): N 121.260 121.260 120.093 1.167 RESID 49 (L): HA 3.890 3.890 4.418 -0.528 RESID 49 (L): CA 59.060 59.060 57.195 1.865 RESID 49 (L): CB 41.920 41.920 42.695 -0.775 RESID 49 (L): H 8.520 8.520 7.737 0.783 RESID 50 (L): N 121.260 121.260 120.011 1.249 RESID 50 (L): HA 4.220 4.220 4.223 -0.003 RESID 50 (L): CA 57.010 57.010 56.494 0.516 RESID 50 (L): CB 42.160 42.160 42.179 -0.020 RESID 50 (L): H 8.530 8.530 8.597 -0.067 RESID 51 (N): N 116.660 116.660 117.616 -0.956 RESID 51 (N): HA 4.840 4.840 4.807 0.033 RESID 51 (N): CA 54.110 54.110 53.096 1.014 RESID 51 (N): CB 40.960 40.960 38.706 2.254 RESID 51 (N): H 7.280 7.280 7.728 -0.448 RESID 52 (G): N 107.530 107.530 107.653 -0.123 RESID 52 (G): CA 46.130 46.130 46.055 0.075 RESID 52 (G): H 7.720 7.720 7.966 -0.246 RESID 53 (F): N 123.430 123.430 119.288 4.142 RESID 53 (F): HA 4.800 4.800 4.735 0.065 RESID 53 (F): CA 56.650 56.650 56.802 -0.152 RESID 53 (F): CB 38.100 38.100 40.217 -2.117 RESID 53 (F): H 8.210 8.210 7.787 0.423 RESID 54 (D): N 117.170 117.170 119.518 -2.348 RESID 54 (D): HA 4.570 4.570 4.614 -0.044 RESID 54 (D): CA 53.990 53.990 54.815 -0.825 RESID 54 (D): CB 41.800 41.800 41.092 0.708 RESID 54 (D): H 7.720 7.720 8.381 -0.661 RESID 55 (D): N 121.390 121.390 120.611 0.779 RESID 55 (D): HA 4.660 4.660 4.643 0.017 RESID 55 (D): CB 39.270 39.270 40.815 -1.545 RESID 55 (D): H 7.830 7.830 7.888 -0.058 RESID 56 (V): HA 3.410 3.410 3.677 -0.267 RESID 56 (V): CA 66.060 66.060 64.747 1.313 RESID 56 (V): CB 31.780 31.780 31.451 0.329 RESID 56 (V): H 8.800 8.800 8.341 0.459 RESID 57 (H): N 121.390 121.390 115.454 5.936 RESID 57 (H): HA 4.200 4.200 4.519 -0.319 RESID 57 (H): CB 29.130 29.130 28.864 0.266 RESID 57 (H): H 8.390 8.390 8.220 0.170 RESID 58 (F): N 121.980 121.980 117.829 4.151 RESID 58 (F): HA 4.360 4.360 4.652 -0.292 RESID 58 (F): CA 60.150 60.150 58.892 1.258 RESID 58 (F): CB 39.870 39.870 41.385 -1.515 RESID 58 (F): H 7.930 7.930 8.128 -0.198 RESID 59 (L): N 121.800 121.800 121.141 0.659 RESID 59 (L): HA 4.040 4.040 4.454 -0.414 RESID 59 (L): CA 57.730 57.730 57.978 -0.248 RESID 59 (L): CB 41.920 41.920 41.810 0.110 RESID 59 (L): H 7.730 7.730 7.651 0.079 RESID 60 (G): N 106.180 106.180 102.825 3.355 RESID 60 (G): CA 46.100 46.100 45.228 0.871 RESID 60 (G): H 7.800 7.800 8.504 -0.704 RESID 61 (S): N 116.150 116.150 114.865 1.285 RESID 61 (S): HA 4.770 4.770 4.493 0.277 RESID 61 (S): CA 59.370 59.370 58.182 1.188 RESID 61 (S): CB 64.450 64.450 63.935 0.515 RESID 61 (S): H 7.610 7.610 7.819 -0.209 RESID 62 (N): HA 4.670 4.670 4.546 0.124 RESID 62 (N): CA 53.870 53.870 53.256 0.614 RESID 62 (N): CB 39.150 39.150 38.657 0.493 RESID 63 (V): N 120.030 120.030 119.335 0.695 RESID 63 (V): HA 4.090 4.090 3.842 0.248 RESID 63 (V): CA 62.680 62.680 63.820 -1.140 RESID 63 (V): CB 32.870 32.870 32.148 0.723 RESID 63 (V): H 7.770 7.770 8.315 -0.545 RESID 64 (M): N 125.400 125.400 117.243 8.157 RESID 64 (M): HA 4.460 4.460 4.286 0.174 RESID 64 (M): CA 55.610 55.610 56.154 -0.544 RESID 64 (M): CB 34.400 34.400 31.704 2.696 RESID 64 (M): H 7.900 7.900 8.285 -0.385 RESID 65 (E): N 124.210 124.210 119.447 4.763 RESID 65 (E): HA 4.680 4.680 4.592 0.088 RESID 65 (E): CA 54.720 54.720 55.159 -0.439 RESID 65 (E): CB 33.000 33.000 31.966 1.034 RESID 65 (E): H 8.810 8.810 7.975 0.835 RESID 66 (E): N 125.500 125.500 121.046 4.454 RESID 66 (E): HA 3.660 3.660 3.806 -0.146 RESID 66 (E): CA 61.620 61.620 59.679 1.941 RESID 66 (E): CB 29.250 29.250 29.479 -0.229 RESID 66 (E): H 9.290 9.290 8.885 0.405 RESID 67 (Q): N 119.780 119.780 119.050 0.730 RESID 67 (Q): HA 3.740 3.740 4.061 -0.321 RESID 67 (Q): CA 59.060 59.060 59.330 -0.270 RESID 67 (Q): CB 29.080 29.080 28.270 0.810 RESID 67 (Q): H 9.090 9.090 8.516 0.574 RESID 68 (D): N 119.450 119.450 120.629 -1.179 RESID 68 (D): HA 4.460 4.460 4.501 -0.041 RESID 68 (D): CA 57.800 57.800 57.258 0.542 RESID 68 (D): CB 41.390 41.390 41.000 0.390 RESID 68 (D): H 7.400 7.400 7.785 -0.385 RESID 69 (L): N 116.950 116.950 118.725 -1.775 RESID 69 (L): HA 4.140 4.140 3.935 0.205 RESID 69 (L): CA 56.530 56.530 57.193 -0.663 RESID 69 (L): CB 41.560 41.560 41.448 0.112 RESID 69 (L): H 7.180 7.180 7.886 -0.706 RESID 70 (R): N 123.140 123.140 119.602 3.538 RESID 70 (R): HA 3.920 3.920 4.082 -0.162 RESID 70 (R): CA 59.780 59.780 58.956 0.824 RESID 70 (R): CB 30.220 30.220 30.167 0.053 RESID 70 (R): H 7.990 7.990 8.123 -0.133 RESID 71 (D): N 121.960 121.960 118.655 3.305 RESID 71 (D): HA 4.450 4.450 4.452 -0.002 RESID 71 (D): CA 57.360 57.360 56.758 0.602 RESID 71 (D): CB 40.550 40.550 40.862 -0.312 RESID 71 (D): H 8.460 8.460 8.144 0.316 RESID 72 (I): N 112.900 112.900 111.006 1.894 RESID 72 (I): HA 4.490 4.490 4.457 0.033 RESID 72 (I): CA 61.960 61.960 62.548 -0.588 RESID 72 (I): CB 38.300 38.300 38.613 -0.313 RESID 72 (I): H 7.180 7.180 7.529 -0.349 RESID 73 (G): N 108.400 108.400 107.983 0.417 RESID 73 (G): CA 46.150 46.150 45.116 1.034 RESID 73 (G): H 7.650 7.650 7.182 0.468 RESID 74 (I): N 123.110 123.110 125.205 -2.095 RESID 74 (I): HA 4.130 4.130 3.591 0.539 RESID 74 (I): CA 61.230 61.230 62.177 -0.947 RESID 74 (I): CB 34.440 34.440 36.214 -1.774 RESID 74 (I): H 7.860 7.860 7.722 0.138 RESID 75 (S): HA 3.820 3.820 4.548 -0.728 RESID 75 (S): CA 59.540 59.540 57.540 2.000 RESID 75 (S): CB 63.630 63.630 64.427 -0.796 RESID 76 (D): N 127.640 127.640 124.336 3.304 RESID 76 (D): HA 4.800 4.800 4.769 0.031 RESID 76 (D): CA 52.300 52.300 52.802 -0.502 RESID 76 (D): CB 42.040 42.040 41.744 0.296 RESID 76 (D): H 8.000 8.000 8.089 -0.089 RESID 77 (P): HA 3.990 3.990 4.233 -0.243 RESID 77 (P): CA 65.580 65.580 65.578 0.002 RESID 77 (P): CB 34.440 34.440 32.133 2.307 RESID 78 (Q): N 120.390 120.390 116.378 4.012 RESID 78 (Q): HA 4.150 4.150 4.144 0.006 RESID 78 (Q): CA 59.180 59.180 58.243 0.937 RESID 78 (Q): CB 27.800 27.800 28.189 -0.389 RESID 78 (Q): H 8.200 8.200 8.852 -0.652 RESID 79 (H): N 123.160 123.160 116.224 6.936 RESID 79 (H): HA 4.400 4.400 4.589 -0.189 RESID 79 (H): CA 57.490 57.490 57.043 0.447 RESID 79 (H): CB 31.180 31.180 30.338 0.842 RESID 79 (H): H 8.060 8.060 7.860 0.200 RESID 80 (R): N 118.250 118.250 120.535 -2.285 RESID 80 (R): HA 3.760 3.760 4.096 -0.336 RESID 80 (R): CA 61.840 61.840 59.793 2.047 RESID 80 (R): CB 31.780 31.780 30.480 1.300 RESID 80 (R): H 8.060 8.060 8.331 -0.271 RESID 81 (R): N 118.850 118.850 119.339 -0.489 RESID 81 (R): HA 3.930 3.930 4.110 -0.180 RESID 81 (R): CA 60.270 60.270 59.200 1.070 RESID 81 (R): CB 30.220 30.220 29.926 0.294 RESID 81 (R): H 7.700 7.700 8.216 -0.516 RESID 82 (K): N 121.700 121.700 119.843 1.857 RESID 82 (K): HA 4.050 4.050 4.069 -0.019 RESID 82 (K): CA 59.660 59.660 59.711 -0.051 RESID 82 (K): CB 33.110 33.110 31.850 1.260 RESID 82 (K): H 8.030 8.030 7.772 0.258 RESID 83 (L): N 122.310 122.310 119.977 2.333 RESID 83 (L): HA 3.810 3.810 3.990 -0.180 RESID 83 (L): CA 58.460 58.460 57.695 0.765 RESID 83 (L): CB 42.650 42.650 41.859 0.791 RESID 83 (L): H 8.130 8.130 7.560 0.570 RESID 84 (L): N 119.760 119.760 118.996 0.764 RESID 84 (L): HA 3.970 3.970 4.123 -0.153 RESID 84 (L): CA 58.340 58.340 57.367 0.973 RESID 84 (L): CB 42.040 42.040 41.655 0.385 RESID 84 (L): H 8.030 8.030 7.651 0.379 RESID 85 (Q): N 119.520 119.520 119.720 -0.200 RESID 85 (Q): HA 4.000 4.000 4.147 -0.147 RESID 85 (Q): CA 59.000 59.000 59.004 -0.004 RESID 85 (Q): CB 28.890 28.890 28.972 -0.082 RESID 85 (Q): H 8.340 8.340 8.178 0.162 RESID 86 (A): N 124.280 124.280 119.989 4.291 RESID 86 (A): HA 4.290 4.290 4.298 -0.008 RESID 86 (A): CA 55.200 55.200 53.813 1.387 RESID 86 (A): CB 19.350 19.350 18.968 0.382 RESID 86 (A): H 8.320 8.320 8.450 -0.130 RESID 87 (A): N 124.840 124.840 121.542 3.298 RESID 87 (A): HA 4.050 4.050 4.175 -0.125 RESID 87 (A): CA 55.320 55.320 53.962 1.358 RESID 87 (A): CB 18.150 18.150 19.403 -1.253 RESID 87 (A): H 8.770 8.770 7.581 1.189 RESID 88 (R): N 118.020 118.020 117.121 0.899 RESID 88 (R): HA 4.240 4.240 4.148 0.092 RESID 88 (R): CA 58.090 58.090 58.255 -0.165 RESID 88 (R): CB 30.440 30.440 29.720 0.721 RESID 88 (R): H 8.010 8.010 7.800 0.210 RESID 89 (S): N 115.060 115.060 114.935 0.125 RESID 89 (S): HA 4.530 4.530 4.367 0.163 RESID 89 (S): CA 58.630 58.630 59.304 -0.674 RESID 89 (S): CB 64.370 64.370 63.752 0.618 RESID 89 (S): H 7.620 7.620 7.687 -0.067 RESID 90 (L): N 126.540 126.540 123.888 2.652 RESID 90 (L): HA 4.410 4.410 4.338 0.072 RESID 90 (L): CA 54.470 54.470 54.427 0.043 RESID 90 (L): CB 41.440 41.440 41.665 -0.225 RESID 90 (L): H 7.350 7.350 7.003 0.347 RESID 91 (P): HA 4.390 4.390 4.552 -0.162 RESID 91 (P): CA 63.280 63.280 62.201 1.079 RESID 91 (P): CB 32.510 32.510 32.206 0.304 RESID 92 (K): N 122.480 122.480 120.840 1.640 RESID 92 (K): HA 4.320 4.320 4.080 0.240 RESID 92 (K): CA 56.280 56.280 56.093 0.187 RESID 92 (K): CB 33.350 33.350 32.175 1.175 RESID 92 (K): H 8.330 8.330 8.198 0.132 RESID 93 (V): N 122.310 122.310 122.909 -0.599 RESID 93 (V): HA 4.070 4.070 4.046 0.024 RESID 93 (V): CA 63.130 63.130 62.345 0.785 RESID 93 (V): CB 33.230 33.230 32.691 0.539 RESID 93 (V): H 8.060 8.060 8.421 -0.361 RESID 94 (K): N 127.330 127.330 126.979 0.351 RESID 94 (K): HA 4.290 4.290 4.043 0.247 RESID 94 (K): CA 56.530 56.530 57.812 -1.282 RESID 94 (K): CB 33.470 33.470 32.233 1.238 RESID 94 (K): H 8.340 8.340 8.735 -0.395 RESID 95 (A): N 127.620 127.620 123.228 4.392 RESID 95 (A): HA 4.270 4.270 4.205 0.065 RESID 95 (A): CA 52.980 52.980 52.498 0.482 RESID 95 (A): CB 19.350 19.350 19.414 -0.064 RESID 95 (A): H 8.290 8.290 7.740 0.550 RESID 96 (L): N 123.670 123.670 116.826 6.844 RESID 96 (L): HA 4.300 4.300 4.865 -0.565 RESID 96 (L): CA 56.530 56.530 55.038 1.492 RESID 96 (L): CB 42.650 42.650 42.611 0.039 RESID 96 (L): H 8.240 8.240 8.053 0.187 RESID 97 (G): N 111.540 111.540 109.397 2.143 RESID 97 (G): CA 45.780 45.780 46.008 -0.228 RESID 97 (G): H 8.400 8.400 8.149 0.251 RESID 98 (Y): N 122.570 122.570 120.762 1.808 RESID 98 (Y): HA 4.590 4.590 4.744 -0.154 RESID 98 (Y): CA 58.340 58.340 55.221 3.119 RESID 98 (Y): CB 39.150 39.150 39.272 -0.122 RESID 98 (Y): H 8.060 8.060 8.272 -0.212 RESID 99 (D): N 124.880 124.880 119.024 5.856 RESID 99 (D): HA 4.560 4.560 4.644 -0.084 RESID 99 (D): CA 55.400 55.400 53.544 1.856 RESID 99 (D): CB 41.650 41.650 41.487 0.163 RESID 99 (D): H 8.350 8.350 7.660 0.690 RESID 100 (G): N 110.340 110.340 108.338 2.002 RESID 100 (G): CA 45.610 45.610 45.254 0.356 RESID 100 (G): H 7.540 7.540 8.512 -0.972 N HA C CA CB H RESID 23 (S): 5.001 -0.944 ----- ----- ----- -0.668 RESID 26 (R): 5.095 -0.089 ----- 0.736 -0.090 -0.214 RESID 27 (T): 2.924 -0.262 ----- -0.202 0.306 0.106 RESID 28 (L): 7.284 -0.103 ----- 1.063 -1.672 0.475 RESID 29 (E): 8.600 0.293 ----- -0.213 2.485 0.012 RESID 30 (Q): 5.933 -0.028 ----- 1.571 1.000 0.387 RESID 31 (S): 1.001 0.359 ----- -0.424 2.126 0.080 RESID 32 (V): 2.008 -0.281 ----- 0.659 1.155 0.020 RESID 33 (G): 2.895 ----- ----- 0.415 ----- 0.427 RESID 34 (E): 2.106 0.029 ----- 0.825 1.446 -0.111 RESID 35 (W): 4.279 -0.391 ----- 1.774 -0.725 0.197 RESID 36 (L): 4.061 -0.045 ----- -0.292 0.615 0.816 RESID 37 (E): 2.804 0.011 ----- -0.214 -0.201 -0.160 RESID 38 (S): 5.790 -0.014 ----- 1.202 0.333 -0.012 RESID 39 (I): 2.627 0.144 ----- -0.212 -1.097 -0.255 RESID 40 (G): 3.449 ----- ----- 1.879 ----- -0.398 RESID 41 (L): 2.686 0.330 ----- 0.153 1.551 -0.470 RESID 42 (Q): 1.908 0.033 ----- -0.154 -0.754 1.106 RESID 43 (Q): ----- 0.198 ----- -0.443 -0.457 ----- RESID 44 (Y): 1.085 0.367 ----- 0.277 0.004 -0.461 RESID 45 (E): 3.656 -0.238 ----- 1.380 0.681 0.018 RESID 46 (S): -0.110 -0.147 ----- 1.081 ----- 0.425 RESID 47 (K): 0.667 0.012 ----- 0.711 0.588 -0.320 RESID 48 (L): 2.924 -0.088 ----- 3.094 -1.746 -0.387 RESID 49 (L): 1.167 -0.528 ----- 1.865 -0.775 0.783 RESID 50 (L): 1.249 -0.003 ----- 0.516 -0.020 -0.067 RESID 51 (N): -0.956 0.033 ----- 1.014 2.254 -0.448 RESID 52 (G): -0.123 ----- ----- 0.075 ----- -0.246 RESID 53 (F): 4.142 0.065 ----- -0.152 -2.117 0.423 RESID 54 (D): -2.348 -0.044 ----- -0.825 0.708 -0.661 RESID 55 (D): 0.779 0.017 ----- ----- -1.545 -0.058 RESID 56 (V): ----- -0.267 ----- 1.313 0.329 0.459 RESID 57 (H): 5.936 -0.319 ----- ----- 0.266 0.170 RESID 58 (F): 4.151 -0.292 ----- 1.258 -1.515 -0.198 RESID 59 (L): 0.659 -0.414 ----- -0.248 0.110 0.079 RESID 60 (G): 3.355 ----- ----- 0.871 ----- -0.704 RESID 61 (S): 1.285 0.277 ----- 1.188 0.515 -0.209 RESID 62 (N): ----- 0.124 ----- 0.614 0.493 ----- RESID 63 (V): 0.695 0.248 ----- -1.140 0.723 -0.545 RESID 64 (M): 8.157 0.174 ----- -0.544 2.696 -0.385 RESID 65 (E): 4.763 0.088 ----- -0.439 1.034 0.835 RESID 66 (E): 4.454 -0.146 ----- 1.941 -0.229 0.405 RESID 67 (Q): 0.730 -0.321 ----- -0.270 0.810 0.574 RESID 68 (D): -1.179 -0.041 ----- 0.542 0.390 -0.385 RESID 69 (L): -1.775 0.205 ----- -0.663 0.112 -0.706 RESID 70 (R): 3.538 -0.162 ----- 0.824 0.053 -0.133 RESID 71 (D): 3.305 -0.002 ----- 0.602 -0.312 0.316 RESID 72 (I): 1.894 0.033 ----- -0.588 -0.313 -0.349 RESID 73 (G): 0.417 ----- ----- 1.034 ----- 0.468 RESID 74 (I): -2.095 0.539 ----- -0.947 -1.774 0.138 RESID 75 (S): ----- -0.728 ----- 2.000 -0.796 ----- RESID 76 (D): 3.304 0.031 ----- -0.502 0.296 -0.089 RESID 77 (P): ----- -0.243 ----- 0.002 2.307 ----- RESID 78 (Q): 4.012 0.006 ----- 0.937 -0.389 -0.652 RESID 79 (H): 6.936 -0.189 ----- 0.447 0.842 0.200 RESID 80 (R): -2.285 -0.336 ----- 2.047 1.300 -0.271 RESID 81 (R): -0.489 -0.180 ----- 1.070 0.294 -0.516 RESID 82 (K): 1.857 -0.019 ----- -0.051 1.260 0.258 RESID 83 (L): 2.333 -0.180 ----- 0.765 0.791 0.570 RESID 84 (L): 0.764 -0.153 ----- 0.973 0.385 0.379 RESID 85 (Q): -0.200 -0.147 ----- -0.004 -0.082 0.162 RESID 86 (A): 4.291 -0.008 ----- 1.387 0.382 -0.130 RESID 87 (A): 3.298 -0.125 ----- 1.358 -1.253 1.189 RESID 88 (R): 0.899 0.092 ----- -0.165 0.721 0.210 RESID 89 (S): 0.125 0.163 ----- -0.674 0.618 -0.067 RESID 90 (L): 2.652 0.072 ----- 0.043 -0.225 0.347 RESID 91 (P): ----- -0.162 ----- 1.079 0.304 ----- RESID 92 (K): 1.640 0.240 ----- 0.187 1.175 0.132 RESID 93 (V): -0.599 0.024 ----- 0.785 0.539 -0.361 RESID 94 (K): 0.351 0.247 ----- -1.282 1.238 -0.395 RESID 95 (A): 4.392 0.065 ----- 0.482 -0.064 0.550 RESID 96 (L): 6.844 -0.565 ----- 1.492 0.039 0.187 RESID 97 (G): 2.143 ----- ----- -0.228 ----- 0.251 RESID 98 (Y): 1.808 -0.154 ----- 3.119 -0.122 -0.212 RESID 99 (D): 5.856 -0.084 ----- 1.856 0.163 0.690 RESID 100 (G): 2.002 ----- ----- 0.356 ----- -0.972 DATA CS_STAT_INFO N RMS: 3.486 ppm Count: 70 Average Difference: -2.469 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 84 Average Difference: 0.032 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 74 Average Difference: -0.579 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 68 Average Difference: -0.233 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 71 Average Difference: -0.023 +/- 0.452 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.375 0.135 RESID 22 (I): CA 63.400 63.400 61.310 2.090 RESID 22 (I): CB 39.150 39.150 39.434 -0.284 RESID 23 (S): N 120.770 120.770 116.737 4.033 RESID 23 (S): HA 4.170 4.170 4.565 -0.395 RESID 23 (S): H 8.370 8.370 8.550 -0.180 RESID 26 (R): N 123.960 123.960 121.299 2.661 RESID 26 (R): HA 4.420 4.420 4.106 0.314 RESID 26 (R): CA 56.400 56.400 56.417 -0.017 RESID 26 (R): CB 30.220 30.220 28.697 1.523 RESID 26 (R): H 8.160 8.160 8.146 0.014 RESID 27 (T): N 117.400 117.400 112.429 4.971 RESID 27 (T): HA 4.240 4.240 4.412 -0.172 RESID 27 (T): CA 61.710 61.710 61.085 0.625 RESID 27 (T): CB 70.280 70.280 69.879 0.401 RESID 27 (T): H 8.150 8.150 8.067 0.083 RESID 28 (L): N 125.240 125.240 122.760 2.480 RESID 28 (L): HA 4.300 4.300 4.444 -0.144 RESID 28 (L): CA 55.800 55.800 55.036 0.764 RESID 28 (L): CB 42.650 42.650 41.739 0.911 RESID 28 (L): H 8.230 8.230 8.127 0.103 RESID 29 (E): N 123.420 123.420 117.122 6.298 RESID 29 (E): HA 4.300 4.300 4.041 0.259 RESID 29 (E): CA 57.130 57.130 56.986 0.144 RESID 29 (E): CB 30.340 30.340 27.796 2.544 RESID 29 (E): H 8.360 8.360 8.149 0.211 RESID 30 (Q): N 122.830 122.830 119.113 3.717 RESID 30 (Q): HA 4.540 4.540 4.199 0.341 RESID 30 (Q): CA 55.920 55.920 56.283 -0.363 RESID 30 (Q): CB 31.300 31.300 29.064 2.236 RESID 30 (Q): H 8.090 8.090 8.169 -0.079 RESID 31 (S): N 120.590 120.590 119.000 1.590 RESID 31 (S): HA 4.700 4.700 4.270 0.430 RESID 31 (S): CA 57.610 57.610 58.283 -0.673 RESID 31 (S): CB 65.900 65.900 63.845 2.055 RESID 31 (S): H 8.760 8.760 8.423 0.337 RESID 32 (V): N 124.160 124.160 122.284 1.876 RESID 32 (V): HA 3.770 3.770 4.004 -0.234 RESID 32 (V): CA 67.630 67.630 67.328 0.302 RESID 32 (V): CB 32.270 32.270 31.453 0.818 RESID 32 (V): H 9.030 9.030 8.926 0.104 RESID 33 (G): N 110.070 110.070 107.154 2.916 RESID 33 (G): CA 48.200 48.200 47.555 0.645 RESID 33 (G): H 9.020 9.020 8.471 0.549 RESID 34 (E): N 124.850 124.850 123.310 1.540 RESID 34 (E): HA 4.080 4.080 4.125 -0.045 RESID 34 (E): CA 59.420 59.420 59.069 0.351 RESID 34 (E): CB 30.340 30.340 29.026 1.315 RESID 34 (E): H 7.960 7.960 8.542 -0.582 RESID 35 (W): N 125.670 125.670 121.006 4.664 RESID 35 (W): HA 4.240 4.240 4.304 -0.064 RESID 35 (W): CA 61.710 61.710 60.427 1.283 RESID 35 (W): CB 28.280 28.280 29.193 -0.913 RESID 35 (W): H 8.580 8.580 8.311 0.269 RESID 36 (L): N 121.440 121.440 117.402 4.038 RESID 36 (L): HA 3.350 3.350 3.404 -0.054 RESID 36 (L): CA 57.370 57.370 57.685 -0.315 RESID 36 (L): CB 41.920 41.920 41.300 0.620 RESID 36 (L): H 9.130 9.130 8.360 0.770 RESID 37 (E): N 122.290 122.290 119.641 2.649 RESID 37 (E): HA 4.010 4.010 3.973 0.037 RESID 37 (E): CA 59.060 59.060 59.372 -0.312 RESID 37 (E): CB 29.060 29.060 29.316 -0.256 RESID 37 (E): H 8.250 8.250 8.399 -0.149 RESID 38 (S): N 118.850 118.850 113.192 5.658 RESID 38 (S): HA 4.280 4.280 4.318 -0.038 RESID 38 (S): CA 61.820 61.820 60.744 1.076 RESID 38 (S): CB 63.650 63.650 63.459 0.191 RESID 38 (S): H 7.850 7.850 7.740 0.110 RESID 39 (I): N 115.190 115.190 113.968 1.222 RESID 39 (I): HA 4.510 4.510 4.527 -0.017 RESID 39 (I): CA 60.990 60.990 60.708 0.282 RESID 39 (I): CB 38.660 38.660 39.326 -0.666 RESID 39 (I): H 6.940 6.940 7.224 -0.284 RESID 40 (G): N 112.250 112.250 108.770 3.480 RESID 40 (G): CA 47.180 47.180 45.431 1.748 RESID 40 (G): H 7.630 7.630 7.944 -0.314 RESID 41 (L): N 121.470 121.470 119.426 2.044 RESID 41 (L): HA 4.770 4.770 4.681 0.089 RESID 41 (L): CA 53.630 53.630 53.321 0.309 RESID 41 (L): CB 43.130 43.130 42.580 0.550 RESID 41 (L): H 7.810 7.810 8.263 -0.453 RESID 42 (Q): N 122.310 122.310 120.114 2.196 RESID 42 (Q): HA 3.890 3.890 3.871 0.019 RESID 42 (Q): CA 59.410 59.410 59.592 -0.182 RESID 42 (Q): CB 27.560 27.560 28.269 -0.709 RESID 42 (Q): H 9.070 9.070 7.953 1.117 RESID 43 (Q): HA 4.240 4.240 4.043 0.197 RESID 43 (Q): CA 58.000 58.000 58.280 -0.280 RESID 43 (Q): CB 27.320 27.320 27.381 -0.061 RESID 44 (Y): N 121.180 121.180 120.812 0.368 RESID 44 (Y): HA 4.790 4.790 4.547 0.243 RESID 44 (Y): CA 58.580 58.580 56.716 1.864 RESID 44 (Y): CB 38.300 38.300 38.114 0.186 RESID 44 (Y): H 7.640 7.640 7.729 -0.089 RESID 45 (E): N 124.810 124.810 120.905 3.905 RESID 45 (E): HA 3.610 3.610 3.921 -0.311 RESID 45 (E): CA 61.590 61.590 59.902 1.688 RESID 45 (E): CB 30.090 30.090 29.250 0.840 RESID 45 (E): H 7.850 7.850 7.696 0.154 RESID 46 (S): N 114.660 114.660 115.042 -0.382 RESID 46 (S): HA 4.000 4.000 4.222 -0.222 RESID 46 (S): CA 62.920 62.920 61.733 1.187 RESID 46 (S): H 8.790 8.790 8.155 0.635 RESID 47 (K): N 122.810 122.810 120.985 1.825 RESID 47 (K): HA 4.120 4.120 4.198 -0.078 RESID 47 (K): CA 59.560 59.560 58.495 1.065 RESID 47 (K): CB 32.950 32.950 32.436 0.514 RESID 47 (K): H 7.810 7.810 7.663 0.147 RESID 48 (L): N 121.420 121.420 119.554 1.866 RESID 48 (L): HA 4.210 4.210 4.345 -0.135 RESID 48 (L): CA 59.420 59.420 56.453 2.967 RESID 48 (L): CB 40.350 40.350 41.894 -1.544 RESID 48 (L): H 8.010 8.010 7.629 0.381 RESID 49 (L): N 121.260 121.260 120.788 0.472 RESID 49 (L): HA 3.890 3.890 4.420 -0.530 RESID 49 (L): CA 59.060 59.060 57.495 1.565 RESID 49 (L): CB 41.920 41.920 42.594 -0.674 RESID 49 (L): H 8.520 8.520 7.640 0.880 RESID 50 (L): N 121.260 121.260 120.669 0.591 RESID 50 (L): HA 4.220 4.220 4.070 0.150 RESID 50 (L): CA 57.010 57.010 57.419 -0.409 RESID 50 (L): CB 42.160 42.160 41.922 0.238 RESID 50 (L): H 8.530 8.530 8.578 -0.048 RESID 51 (N): N 116.660 116.660 115.543 1.117 RESID 51 (N): HA 4.840 4.840 4.816 0.024 RESID 51 (N): CA 54.110 54.110 53.183 0.927 RESID 51 (N): CB 40.960 40.960 38.943 2.017 RESID 51 (N): H 7.280 7.280 7.778 -0.498 RESID 52 (G): N 107.530 107.530 107.717 -0.187 RESID 52 (G): CA 46.130 46.130 46.423 -0.293 RESID 52 (G): H 7.720 7.720 7.802 -0.082 RESID 53 (F): N 123.430 123.430 118.707 4.723 RESID 53 (F): HA 4.800 4.800 4.695 0.105 RESID 53 (F): CA 56.650 56.650 56.203 0.448 RESID 53 (F): CB 38.100 38.100 39.313 -1.213 RESID 53 (F): H 8.210 8.210 7.581 0.629 RESID 54 (D): N 117.170 117.170 119.201 -2.031 RESID 54 (D): HA 4.570 4.570 4.512 0.058 RESID 54 (D): CA 53.990 53.990 55.493 -1.503 RESID 54 (D): CB 41.800 41.800 40.834 0.966 RESID 54 (D): H 7.720 7.720 8.385 -0.665 RESID 55 (D): N 121.390 121.390 121.535 -0.145 RESID 55 (D): HA 4.660 4.660 4.518 0.142 RESID 55 (D): CB 39.270 39.270 40.340 -1.070 RESID 55 (D): H 7.830 7.830 8.133 -0.303 RESID 56 (V): HA 3.410 3.410 3.799 -0.389 RESID 56 (V): CA 66.060 66.060 64.807 1.253 RESID 56 (V): CB 31.780 31.780 32.048 -0.268 RESID 56 (V): H 8.800 8.800 8.432 0.368 RESID 57 (H): N 121.390 121.390 116.586 4.804 RESID 57 (H): HA 4.200 4.200 4.552 -0.352 RESID 57 (H): CB 29.130 29.130 29.560 -0.430 RESID 57 (H): H 8.390 8.390 8.281 0.109 RESID 58 (F): N 121.980 121.980 117.351 4.629 RESID 58 (F): HA 4.360 4.360 4.713 -0.353 RESID 58 (F): CA 60.150 60.150 57.388 2.762 RESID 58 (F): CB 39.870 39.870 41.226 -1.356 RESID 58 (F): H 7.930 7.930 7.727 0.203 RESID 59 (L): N 121.800 121.800 120.773 1.027 RESID 59 (L): HA 4.040 4.040 4.258 -0.218 RESID 59 (L): CA 57.730 57.730 57.067 0.663 RESID 59 (L): CB 41.920 41.920 41.377 0.543 RESID 59 (L): H 7.730 7.730 7.542 0.188 RESID 60 (G): N 106.180 106.180 102.805 3.375 RESID 60 (G): CA 46.100 46.100 44.544 1.556 RESID 60 (G): H 7.800 7.800 8.308 -0.508 RESID 61 (S): N 116.150 116.150 115.530 0.620 RESID 61 (S): HA 4.770 4.770 4.199 0.571 RESID 61 (S): CA 59.370 59.370 58.866 0.504 RESID 61 (S): CB 64.450 64.450 63.361 1.089 RESID 61 (S): H 7.610 7.610 7.821 -0.211 RESID 62 (N): HA 4.670 4.670 4.418 0.252 RESID 62 (N): CA 53.870 53.870 54.248 -0.378 RESID 62 (N): CB 39.150 39.150 39.584 -0.434 RESID 63 (V): N 120.030 120.030 122.111 -2.081 RESID 63 (V): HA 4.090 4.090 3.814 0.276 RESID 63 (V): CA 62.680 62.680 64.513 -1.833 RESID 63 (V): CB 32.870 32.870 32.357 0.513 RESID 63 (V): H 7.770 7.770 8.415 -0.645 RESID 64 (M): N 125.400 125.400 116.197 9.203 RESID 64 (M): HA 4.460 4.460 4.181 0.279 RESID 64 (M): CA 55.610 55.610 55.891 -0.281 RESID 64 (M): CB 34.400 34.400 31.076 3.324 RESID 64 (M): H 7.900 7.900 8.161 -0.261 RESID 65 (E): N 124.210 124.210 118.491 5.719 RESID 65 (E): HA 4.680 4.680 4.486 0.194 RESID 65 (E): CA 54.720 54.720 55.993 -1.273 RESID 65 (E): CB 33.000 33.000 31.128 1.873 RESID 65 (E): H 8.810 8.810 8.088 0.722 RESID 66 (E): N 125.500 125.500 119.606 5.894 RESID 66 (E): HA 3.660 3.660 3.950 -0.290 RESID 66 (E): CA 61.620 61.620 60.074 1.546 RESID 66 (E): CB 29.250 29.250 29.409 -0.159 RESID 66 (E): H 9.290 9.290 8.868 0.422 RESID 67 (Q): N 119.780 119.780 119.648 0.132 RESID 67 (Q): HA 3.740 3.740 4.060 -0.320 RESID 67 (Q): CA 59.060 59.060 59.578 -0.518 RESID 67 (Q): CB 29.080 29.080 28.125 0.956 RESID 67 (Q): H 9.090 9.090 8.370 0.720 RESID 68 (D): N 119.450 119.450 118.798 0.652 RESID 68 (D): HA 4.460 4.460 4.459 0.001 RESID 68 (D): CA 57.800 57.800 57.809 -0.009 RESID 68 (D): CB 41.390 41.390 40.558 0.832 RESID 68 (D): H 7.400 7.400 8.563 -1.163 RESID 69 (L): N 116.950 116.950 117.642 -0.692 RESID 69 (L): HA 4.140 4.140 4.041 0.099 RESID 69 (L): CA 56.530 56.530 57.716 -1.186 RESID 69 (L): CB 41.560 41.560 41.804 -0.244 RESID 69 (L): H 7.180 7.180 7.681 -0.501 RESID 70 (R): N 123.140 123.140 119.417 3.723 RESID 70 (R): HA 3.920 3.920 4.041 -0.121 RESID 70 (R): CA 59.780 59.780 58.830 0.950 RESID 70 (R): CB 30.220 30.220 30.025 0.195 RESID 70 (R): H 7.990 7.990 7.485 0.505 RESID 71 (D): N 121.960 121.960 118.551 3.409 RESID 71 (D): HA 4.450 4.450 4.435 0.015 RESID 71 (D): CA 57.360 57.360 56.963 0.397 RESID 71 (D): CB 40.550 40.550 40.939 -0.389 RESID 71 (D): H 8.460 8.460 8.382 0.078 RESID 72 (I): N 112.900 112.900 112.280 0.620 RESID 72 (I): HA 4.490 4.490 4.265 0.225 RESID 72 (I): CA 61.960 61.960 62.407 -0.447 RESID 72 (I): CB 38.300 38.300 38.291 0.009 RESID 72 (I): H 7.180 7.180 7.455 -0.275 RESID 73 (G): N 108.400 108.400 106.501 1.899 RESID 73 (G): CA 46.150 46.150 44.682 1.468 RESID 73 (G): H 7.650 7.650 7.109 0.541 RESID 74 (I): N 123.110 123.110 125.328 -2.218 RESID 74 (I): HA 4.130 4.130 3.513 0.617 RESID 74 (I): CA 61.230 61.230 62.127 -0.897 RESID 74 (I): CB 34.440 34.440 36.759 -2.319 RESID 74 (I): H 7.860 7.860 7.716 0.144 RESID 75 (S): HA 3.820 3.820 4.591 -0.771 RESID 75 (S): CA 59.540 59.540 57.335 2.205 RESID 75 (S): CB 63.630 63.630 64.468 -0.838 RESID 76 (D): N 127.640 127.640 122.625 5.015 RESID 76 (D): HA 4.800 4.800 4.875 -0.075 RESID 76 (D): CA 52.300 52.300 51.748 0.551 RESID 76 (D): CB 42.040 42.040 42.682 -0.642 RESID 76 (D): H 8.000 8.000 7.915 0.085 RESID 77 (P): HA 3.990 3.990 4.303 -0.313 RESID 77 (P): CA 65.580 65.580 65.406 0.174 RESID 77 (P): CB 34.440 34.440 31.982 2.458 RESID 78 (Q): N 120.390 120.390 117.016 3.374 RESID 78 (Q): HA 4.150 4.150 4.235 -0.085 RESID 78 (Q): CA 59.180 59.180 58.013 1.167 RESID 78 (Q): CB 27.800 27.800 27.856 -0.056 RESID 78 (Q): H 8.200 8.200 8.793 -0.593 RESID 79 (H): N 123.160 123.160 116.556 6.604 RESID 79 (H): HA 4.400 4.400 4.634 -0.234 RESID 79 (H): CA 57.490 57.490 56.151 1.339 RESID 79 (H): CB 31.180 31.180 30.663 0.517 RESID 79 (H): H 8.060 8.060 7.890 0.170 RESID 80 (R): N 118.250 118.250 120.634 -2.384 RESID 80 (R): HA 3.760 3.760 4.225 -0.465 RESID 80 (R): CA 61.840 61.840 59.334 2.506 RESID 80 (R): CB 31.780 31.780 30.659 1.121 RESID 80 (R): H 8.060 8.060 7.997 0.063 RESID 81 (R): N 118.850 118.850 118.849 0.001 RESID 81 (R): HA 3.930 3.930 4.120 -0.190 RESID 81 (R): CA 60.270 60.270 58.545 1.724 RESID 81 (R): CB 30.220 30.220 30.077 0.143 RESID 81 (R): H 7.700 7.700 8.025 -0.325 RESID 82 (K): N 121.700 121.700 120.049 1.651 RESID 82 (K): HA 4.050 4.050 4.119 -0.069 RESID 82 (K): CA 59.660 59.660 59.527 0.133 RESID 82 (K): CB 33.110 33.110 32.074 1.036 RESID 82 (K): H 8.030 8.030 8.002 0.028 RESID 83 (L): N 122.310 122.310 119.608 2.702 RESID 83 (L): HA 3.810 3.810 4.041 -0.231 RESID 83 (L): CA 58.460 58.460 57.439 1.021 RESID 83 (L): CB 42.650 42.650 42.086 0.564 RESID 83 (L): H 8.130 8.130 7.513 0.617 RESID 84 (L): N 119.760 119.760 118.020 1.740 RESID 84 (L): HA 3.970 3.970 4.256 -0.286 RESID 84 (L): CA 58.340 58.340 56.770 1.570 RESID 84 (L): CB 42.040 42.040 41.969 0.071 RESID 84 (L): H 8.030 8.030 7.506 0.524 RESID 85 (Q): N 119.520 119.520 119.862 -0.342 RESID 85 (Q): HA 4.000 4.000 4.090 -0.090 RESID 85 (Q): CA 59.000 59.000 59.066 -0.066 RESID 85 (Q): CB 28.890 28.890 28.831 0.059 RESID 85 (Q): H 8.340 8.340 8.063 0.277 RESID 86 (A): N 124.280 124.280 121.528 2.752 RESID 86 (A): HA 4.290 4.290 4.374 -0.084 RESID 86 (A): CA 55.200 55.200 54.414 0.786 RESID 86 (A): CB 19.350 19.350 18.649 0.701 RESID 86 (A): H 8.320 8.320 8.374 -0.054 RESID 87 (A): N 124.840 124.840 121.813 3.027 RESID 87 (A): HA 4.050 4.050 4.026 0.024 RESID 87 (A): CA 55.320 55.320 54.053 1.267 RESID 87 (A): CB 18.150 18.150 19.175 -1.025 RESID 87 (A): H 8.770 8.770 7.975 0.795 RESID 88 (R): N 118.020 118.020 116.794 1.226 RESID 88 (R): HA 4.240 4.240 4.153 0.087 RESID 88 (R): CA 58.090 58.090 58.287 -0.197 RESID 88 (R): CB 30.440 30.440 29.863 0.577 RESID 88 (R): H 8.010 8.010 7.718 0.292 RESID 89 (S): N 115.060 115.060 114.174 0.886 RESID 89 (S): HA 4.530 4.530 4.357 0.173 RESID 89 (S): CA 58.630 58.630 59.772 -1.142 RESID 89 (S): CB 64.370 64.370 63.506 0.864 RESID 89 (S): H 7.620 7.620 7.723 -0.103 RESID 90 (L): N 126.540 126.540 123.109 3.431 RESID 90 (L): HA 4.410 4.410 4.274 0.136 RESID 90 (L): CA 54.470 54.470 54.179 0.291 RESID 90 (L): CB 41.440 41.440 41.949 -0.509 RESID 90 (L): H 7.350 7.350 7.061 0.289 RESID 91 (P): HA 4.390 4.390 4.426 -0.036 RESID 91 (P): CA 63.280 63.280 62.396 0.884 RESID 91 (P): CB 32.510 32.510 32.120 0.390 RESID 92 (K): N 122.480 122.480 119.834 2.646 RESID 92 (K): HA 4.320 4.320 4.196 0.124 RESID 92 (K): CA 56.280 56.280 56.041 0.239 RESID 92 (K): CB 33.350 33.350 32.579 0.771 RESID 92 (K): H 8.330 8.330 8.260 0.070 RESID 93 (V): N 122.310 122.310 120.140 2.170 RESID 93 (V): HA 4.070 4.070 4.041 0.029 RESID 93 (V): CA 63.130 63.130 60.633 2.498 RESID 93 (V): CB 33.230 33.230 34.549 -1.319 RESID 93 (V): H 8.060 8.060 8.174 -0.114 RESID 94 (K): N 127.330 127.330 129.398 -2.068 RESID 94 (K): HA 4.290 4.290 4.239 0.051 RESID 94 (K): CA 56.530 56.530 56.267 0.262 RESID 94 (K): CB 33.470 33.470 30.291 3.179 RESID 94 (K): H 8.340 8.340 8.643 -0.303 RESID 95 (A): N 127.620 127.620 125.539 2.081 RESID 95 (A): HA 4.270 4.270 4.597 -0.327 RESID 95 (A): CA 52.980 52.980 52.511 0.469 RESID 95 (A): CB 19.350 19.350 18.933 0.417 RESID 95 (A): H 8.290 8.290 8.232 0.058 RESID 96 (L): N 123.670 123.670 117.430 6.240 RESID 96 (L): HA 4.300 4.300 4.428 -0.128 RESID 96 (L): CA 56.530 56.530 55.755 0.775 RESID 96 (L): CB 42.650 42.650 42.836 -0.186 RESID 96 (L): H 8.240 8.240 7.874 0.366 RESID 97 (G): N 111.540 111.540 107.999 3.541 RESID 97 (G): CA 45.780 45.780 45.046 0.734 RESID 97 (G): H 8.400 8.400 7.872 0.528 RESID 98 (Y): N 122.570 122.570 118.432 4.138 RESID 98 (Y): HA 4.590 4.590 4.693 -0.103 RESID 98 (Y): CA 58.340 58.340 57.281 1.059 RESID 98 (Y): CB 39.150 39.150 39.011 0.139 RESID 98 (Y): H 8.060 8.060 8.357 -0.297 RESID 99 (D): N 124.880 124.880 117.689 7.191 RESID 99 (D): HA 4.560 4.560 4.711 -0.151 RESID 99 (D): CA 55.400 55.400 52.983 2.417 RESID 99 (D): CB 41.650 41.650 43.012 -1.362 RESID 99 (D): H 8.350 8.350 7.950 0.400 RESID 100 (G): N 110.340 110.340 109.357 0.983 RESID 100 (G): CA 45.610 45.610 44.481 1.129 RESID 100 (G): H 7.540 7.540 8.279 -0.739 N HA C CA CB H RESID 23 (S): 4.033 -0.395 ----- ----- ----- -0.180 RESID 26 (R): 2.661 0.314 ----- -0.017 1.523 0.014 RESID 27 (T): 4.971 -0.172 ----- 0.625 0.401 0.083 RESID 28 (L): 2.480 -0.144 ----- 0.764 0.911 0.103 RESID 29 (E): 6.298 0.259 ----- 0.144 2.544 0.211 RESID 30 (Q): 3.717 0.341 ----- -0.363 2.236 -0.079 RESID 31 (S): 1.590 0.430 ----- -0.673 2.055 0.337 RESID 32 (V): 1.876 -0.234 ----- 0.302 0.818 0.104 RESID 33 (G): 2.916 ----- ----- 0.645 ----- 0.549 RESID 34 (E): 1.540 -0.045 ----- 0.351 1.315 -0.582 RESID 35 (W): 4.664 -0.064 ----- 1.283 -0.913 0.269 RESID 36 (L): 4.038 -0.054 ----- -0.315 0.620 0.770 RESID 37 (E): 2.649 0.037 ----- -0.312 -0.256 -0.149 RESID 38 (S): 5.658 -0.038 ----- 1.076 0.191 0.110 RESID 39 (I): 1.222 -0.017 ----- 0.282 -0.666 -0.284 RESID 40 (G): 3.480 ----- ----- 1.748 ----- -0.314 RESID 41 (L): 2.044 0.089 ----- 0.309 0.550 -0.453 RESID 42 (Q): 2.196 0.019 ----- -0.182 -0.709 1.117 RESID 43 (Q): ----- 0.197 ----- -0.280 -0.061 ----- RESID 44 (Y): 0.368 0.243 ----- 1.864 0.186 -0.089 RESID 45 (E): 3.905 -0.311 ----- 1.688 0.840 0.154 RESID 46 (S): -0.382 -0.222 ----- 1.187 ----- 0.635 RESID 47 (K): 1.825 -0.078 ----- 1.065 0.514 0.147 RESID 48 (L): 1.866 -0.135 ----- 2.967 -1.544 0.381 RESID 49 (L): 0.472 -0.530 ----- 1.565 -0.674 0.880 RESID 50 (L): 0.591 0.150 ----- -0.409 0.238 -0.048 RESID 51 (N): 1.117 0.024 ----- 0.927 2.017 -0.498 RESID 52 (G): -0.187 ----- ----- -0.293 ----- -0.082 RESID 53 (F): 4.723 0.105 ----- 0.448 -1.213 0.629 RESID 54 (D): -2.031 0.058 ----- -1.503 0.966 -0.665 RESID 55 (D): -0.145 0.142 ----- ----- -1.070 -0.303 RESID 56 (V): ----- -0.389 ----- 1.253 -0.268 0.368 RESID 57 (H): 4.804 -0.352 ----- ----- -0.430 0.109 RESID 58 (F): 4.629 -0.353 ----- 2.762 -1.356 0.203 RESID 59 (L): 1.027 -0.218 ----- 0.663 0.543 0.188 RESID 60 (G): 3.375 ----- ----- 1.556 ----- -0.508 RESID 61 (S): 0.620 0.571 ----- 0.504 1.089 -0.211 RESID 62 (N): ----- 0.252 ----- -0.378 -0.434 ----- RESID 63 (V): -2.081 0.276 ----- -1.833 0.513 -0.645 RESID 64 (M): 9.203 0.279 ----- -0.281 3.324 -0.261 RESID 65 (E): 5.719 0.194 ----- -1.273 1.873 0.722 RESID 66 (E): 5.894 -0.290 ----- 1.546 -0.159 0.422 RESID 67 (Q): 0.132 -0.320 ----- -0.518 0.956 0.720 RESID 68 (D): 0.652 0.001 ----- -0.009 0.832 -1.163 RESID 69 (L): -0.692 0.099 ----- -1.186 -0.244 -0.501 RESID 70 (R): 3.723 -0.121 ----- 0.950 0.195 0.505 RESID 71 (D): 3.409 0.015 ----- 0.397 -0.389 0.078 RESID 72 (I): 0.620 0.225 ----- -0.447 0.009 -0.275 RESID 73 (G): 1.899 ----- ----- 1.468 ----- 0.541 RESID 74 (I): -2.218 0.617 ----- -0.897 -2.319 0.144 RESID 75 (S): ----- -0.771 ----- 2.205 -0.838 ----- RESID 76 (D): 5.015 -0.075 ----- 0.551 -0.642 0.085 RESID 77 (P): ----- -0.313 ----- 0.174 2.458 ----- RESID 78 (Q): 3.374 -0.085 ----- 1.167 -0.056 -0.593 RESID 79 (H): 6.604 -0.234 ----- 1.339 0.517 0.170 RESID 80 (R): -2.384 -0.465 ----- 2.506 1.121 0.063 RESID 81 (R): 0.001 -0.190 ----- 1.724 0.143 -0.325 RESID 82 (K): 1.651 -0.069 ----- 0.133 1.036 0.028 RESID 83 (L): 2.702 -0.231 ----- 1.021 0.564 0.617 RESID 84 (L): 1.740 -0.286 ----- 1.570 0.071 0.524 RESID 85 (Q): -0.342 -0.090 ----- -0.066 0.059 0.277 RESID 86 (A): 2.752 -0.084 ----- 0.786 0.701 -0.054 RESID 87 (A): 3.027 0.024 ----- 1.267 -1.025 0.795 RESID 88 (R): 1.226 0.087 ----- -0.197 0.577 0.292 RESID 89 (S): 0.886 0.173 ----- -1.142 0.864 -0.103 RESID 90 (L): 3.431 0.136 ----- 0.291 -0.509 0.289 RESID 91 (P): ----- -0.036 ----- 0.884 0.390 ----- RESID 92 (K): 2.646 0.124 ----- 0.239 0.771 0.070 RESID 93 (V): 2.170 0.029 ----- 2.498 -1.319 -0.114 RESID 94 (K): -2.068 0.051 ----- 0.262 3.179 -0.303 RESID 95 (A): 2.081 -0.327 ----- 0.469 0.417 0.058 RESID 96 (L): 6.240 -0.128 ----- 0.775 -0.186 0.366 RESID 97 (G): 3.541 ----- ----- 0.734 ----- 0.528 RESID 98 (Y): 4.138 -0.103 ----- 1.059 0.139 -0.297 RESID 99 (D): 7.191 -0.151 ----- 2.417 -1.362 0.400 RESID 100 (G): 0.983 ----- ----- 1.129 ----- -0.739 DATA CS_STAT_INFO N RMS: 3.371 ppm Count: 70 Average Difference: -2.392 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 84 Average Difference: 0.015 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 74 Average Difference: -0.609 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 68 Average Difference: -0.314 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 71 Average Difference: -0.074 +/- 0.435 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.120 0.390 RESID 22 (I): CA 63.400 63.400 62.228 1.172 RESID 22 (I): CB 39.150 39.150 37.708 1.442 RESID 23 (S): N 120.770 120.770 116.054 4.716 RESID 23 (S): HA 4.170 4.170 4.190 -0.020 RESID 23 (S): H 8.370 8.370 7.925 0.445 RESID 26 (R): N 123.960 123.960 123.242 0.718 RESID 26 (R): HA 4.420 4.420 4.397 0.023 RESID 26 (R): CA 56.400 56.400 56.191 0.210 RESID 26 (R): CB 30.220 30.220 30.957 -0.737 RESID 26 (R): H 8.160 8.160 8.772 -0.612 RESID 27 (T): N 117.400 117.400 113.394 4.006 RESID 27 (T): HA 4.240 4.240 4.691 -0.451 RESID 27 (T): CA 61.710 61.710 61.525 0.185 RESID 27 (T): CB 70.280 70.280 70.570 -0.290 RESID 27 (T): H 8.150 8.150 7.635 0.515 RESID 28 (L): N 125.240 125.240 117.553 7.687 RESID 28 (L): HA 4.300 4.300 4.611 -0.311 RESID 28 (L): CA 55.800 55.800 55.598 0.202 RESID 28 (L): CB 42.650 42.650 42.151 0.499 RESID 28 (L): H 8.230 8.230 8.318 -0.088 RESID 29 (E): N 123.420 123.420 118.382 5.038 RESID 29 (E): HA 4.300 4.300 4.507 -0.207 RESID 29 (E): CA 57.130 57.130 55.999 1.131 RESID 29 (E): CB 30.340 30.340 30.396 -0.056 RESID 29 (E): H 8.360 8.360 8.431 -0.071 RESID 30 (Q): N 122.830 122.830 119.858 2.972 RESID 30 (Q): HA 4.540 4.540 4.637 -0.097 RESID 30 (Q): CA 55.920 55.920 54.895 1.025 RESID 30 (Q): CB 31.300 31.300 30.233 1.067 RESID 30 (Q): H 8.090 8.090 7.970 0.120 RESID 31 (S): N 120.590 120.590 115.547 5.043 RESID 31 (S): HA 4.700 4.700 4.582 0.118 RESID 31 (S): CA 57.610 57.610 56.217 1.393 RESID 31 (S): CB 65.900 65.900 64.683 1.217 RESID 31 (S): H 8.760 8.760 8.433 0.327 RESID 32 (V): N 124.160 124.160 122.190 1.970 RESID 32 (V): HA 3.770 3.770 4.030 -0.260 RESID 32 (V): CA 67.630 67.630 66.937 0.693 RESID 32 (V): CB 32.270 32.270 31.899 0.371 RESID 32 (V): H 9.030 9.030 8.964 0.066 RESID 33 (G): N 110.070 110.070 107.047 3.023 RESID 33 (G): CA 48.200 48.200 47.709 0.491 RESID 33 (G): H 9.020 9.020 8.475 0.545 RESID 34 (E): N 124.850 124.850 123.693 1.157 RESID 34 (E): HA 4.080 4.080 4.263 -0.183 RESID 34 (E): CA 59.420 59.420 58.931 0.489 RESID 34 (E): CB 30.340 30.340 29.017 1.323 RESID 34 (E): H 7.960 7.960 8.506 -0.546 RESID 35 (W): N 125.670 125.670 120.953 4.717 RESID 35 (W): HA 4.240 4.240 4.284 -0.044 RESID 35 (W): CA 61.710 61.710 60.389 1.321 RESID 35 (W): CB 28.280 28.280 29.151 -0.871 RESID 35 (W): H 8.580 8.580 8.187 0.393 RESID 36 (L): N 121.440 121.440 117.337 4.103 RESID 36 (L): HA 3.350 3.350 3.364 -0.014 RESID 36 (L): CA 57.370 57.370 57.591 -0.221 RESID 36 (L): CB 41.920 41.920 41.234 0.686 RESID 36 (L): H 9.130 9.130 8.435 0.695 RESID 37 (E): N 122.290 122.290 119.744 2.546 RESID 37 (E): HA 4.010 4.010 3.943 0.067 RESID 37 (E): CA 59.060 59.060 59.280 -0.220 RESID 37 (E): CB 29.060 29.060 29.436 -0.376 RESID 37 (E): H 8.250 8.250 8.434 -0.184 RESID 38 (S): N 118.850 118.850 112.626 6.224 RESID 38 (S): HA 4.280 4.280 4.274 0.006 RESID 38 (S): CA 61.820 61.820 60.935 0.885 RESID 38 (S): CB 63.650 63.650 63.604 0.046 RESID 38 (S): H 7.850 7.850 7.770 0.080 RESID 39 (I): N 115.190 115.190 113.619 1.571 RESID 39 (I): HA 4.510 4.510 4.370 0.140 RESID 39 (I): CA 60.990 60.990 60.845 0.145 RESID 39 (I): CB 38.660 38.660 38.826 -0.166 RESID 39 (I): H 6.940 6.940 7.169 -0.229 RESID 40 (G): N 112.250 112.250 109.146 3.104 RESID 40 (G): CA 47.180 47.180 45.752 1.427 RESID 40 (G): H 7.630 7.630 7.798 -0.168 RESID 41 (L): N 121.470 121.470 119.685 1.785 RESID 41 (L): HA 4.770 4.770 4.486 0.284 RESID 41 (L): CA 53.630 53.630 53.490 0.140 RESID 41 (L): CB 43.130 43.130 42.403 0.727 RESID 41 (L): H 7.810 7.810 8.219 -0.409 RESID 42 (Q): N 122.310 122.310 120.106 2.204 RESID 42 (Q): HA 3.890 3.890 3.830 0.060 RESID 42 (Q): CA 59.410 59.410 59.747 -0.337 RESID 42 (Q): CB 27.560 27.560 28.393 -0.833 RESID 42 (Q): H 9.070 9.070 7.829 1.241 RESID 43 (Q): HA 4.240 4.240 4.032 0.208 RESID 43 (Q): CA 58.000 58.000 58.227 -0.228 RESID 43 (Q): CB 27.320 27.320 27.486 -0.166 RESID 44 (Y): N 121.180 121.180 119.706 1.474 RESID 44 (Y): HA 4.790 4.790 4.520 0.270 RESID 44 (Y): CA 58.580 58.580 56.248 2.332 RESID 44 (Y): CB 38.300 38.300 38.422 -0.122 RESID 44 (Y): H 7.640 7.640 8.109 -0.469 RESID 45 (E): N 124.810 124.810 120.891 3.919 RESID 45 (E): HA 3.610 3.610 3.866 -0.256 RESID 45 (E): CA 61.590 61.590 60.118 1.472 RESID 45 (E): CB 30.090 30.090 29.210 0.880 RESID 45 (E): H 7.850 7.850 7.994 -0.144 RESID 46 (S): N 114.660 114.660 115.019 -0.359 RESID 46 (S): HA 4.000 4.000 4.212 -0.212 RESID 46 (S): CA 62.920 62.920 61.714 1.206 RESID 46 (S): H 8.790 8.790 8.225 0.565 RESID 47 (K): N 122.810 122.810 121.978 0.832 RESID 47 (K): HA 4.120 4.120 4.146 -0.026 RESID 47 (K): CA 59.560 59.560 58.674 0.886 RESID 47 (K): CB 32.950 32.950 32.333 0.617 RESID 47 (K): H 7.810 7.810 7.751 0.059 RESID 48 (L): N 121.420 121.420 119.702 1.718 RESID 48 (L): HA 4.210 4.210 4.269 -0.059 RESID 48 (L): CA 59.420 59.420 56.623 2.797 RESID 48 (L): CB 40.350 40.350 41.901 -1.551 RESID 48 (L): H 8.010 8.010 7.582 0.428 RESID 49 (L): N 121.260 121.260 120.844 0.416 RESID 49 (L): HA 3.890 3.890 4.391 -0.500 RESID 49 (L): CA 59.060 59.060 57.508 1.552 RESID 49 (L): CB 41.920 41.920 42.468 -0.548 RESID 49 (L): H 8.520 8.520 7.660 0.860 RESID 50 (L): N 121.260 121.260 120.630 0.630 RESID 50 (L): HA 4.220 4.220 4.098 0.122 RESID 50 (L): CA 57.010 57.010 57.243 -0.234 RESID 50 (L): CB 42.160 42.160 41.985 0.175 RESID 50 (L): H 8.530 8.530 8.476 0.054 RESID 51 (N): N 116.660 116.660 116.277 0.383 RESID 51 (N): HA 4.840 4.840 4.774 0.066 RESID 51 (N): CA 54.110 54.110 53.049 1.061 RESID 51 (N): CB 40.960 40.960 38.971 1.989 RESID 51 (N): H 7.280 7.280 7.687 -0.407 RESID 52 (G): N 107.530 107.530 107.727 -0.197 RESID 52 (G): CA 46.130 46.130 46.360 -0.230 RESID 52 (G): H 7.720 7.720 7.692 0.028 RESID 53 (F): N 123.430 123.430 118.275 5.155 RESID 53 (F): HA 4.800 4.800 4.771 0.029 RESID 53 (F): CA 56.650 56.650 55.528 1.122 RESID 53 (F): CB 38.100 38.100 39.937 -1.837 RESID 53 (F): H 8.210 8.210 7.575 0.635 RESID 54 (D): N 117.170 117.170 118.616 -1.446 RESID 54 (D): HA 4.570 4.570 4.545 0.025 RESID 54 (D): CA 53.990 53.990 55.113 -1.123 RESID 54 (D): CB 41.800 41.800 40.855 0.945 RESID 54 (D): H 7.720 7.720 8.256 -0.536 RESID 55 (D): N 121.390 121.390 120.679 0.711 RESID 55 (D): HA 4.660 4.660 4.612 0.048 RESID 55 (D): CB 39.270 39.270 40.129 -0.859 RESID 55 (D): H 7.830 7.830 8.204 -0.374 RESID 56 (V): HA 3.410 3.410 3.689 -0.279 RESID 56 (V): CA 66.060 66.060 65.078 0.982 RESID 56 (V): CB 31.780 31.780 31.338 0.442 RESID 56 (V): H 8.800 8.800 8.131 0.669 RESID 57 (H): N 121.390 121.390 116.208 5.182 RESID 57 (H): HA 4.200 4.200 4.629 -0.429 RESID 57 (H): CB 29.130 29.130 28.151 0.979 RESID 57 (H): H 8.390 8.390 8.185 0.205 RESID 58 (F): N 121.980 121.980 118.713 3.267 RESID 58 (F): HA 4.360 4.360 4.811 -0.451 RESID 58 (F): CA 60.150 60.150 57.340 2.810 RESID 58 (F): CB 39.870 39.870 40.710 -0.840 RESID 58 (F): H 7.930 7.930 8.181 -0.251 RESID 59 (L): N 121.800 121.800 121.643 0.157 RESID 59 (L): HA 4.040 4.040 4.154 -0.114 RESID 59 (L): CA 57.730 57.730 58.226 -0.496 RESID 59 (L): CB 41.920 41.920 41.407 0.513 RESID 59 (L): H 7.730 7.730 7.586 0.144 RESID 60 (G): N 106.180 106.180 103.765 2.415 RESID 60 (G): CA 46.100 46.100 45.924 0.176 RESID 60 (G): H 7.800 7.800 8.509 -0.709 RESID 61 (S): N 116.150 116.150 115.856 0.294 RESID 61 (S): HA 4.770 4.770 4.366 0.404 RESID 61 (S): CA 59.370 59.370 59.309 0.060 RESID 61 (S): CB 64.450 64.450 63.802 0.648 RESID 61 (S): H 7.610 7.610 7.791 -0.181 RESID 62 (N): HA 4.670 4.670 4.685 -0.015 RESID 62 (N): CA 53.870 53.870 54.614 -0.744 RESID 62 (N): CB 39.150 39.150 39.278 -0.128 RESID 63 (V): N 120.030 120.030 121.016 -0.986 RESID 63 (V): HA 4.090 4.090 3.857 0.233 RESID 63 (V): CA 62.680 62.680 64.524 -1.844 RESID 63 (V): CB 32.870 32.870 32.186 0.684 RESID 63 (V): H 7.770 7.770 8.427 -0.657 RESID 64 (M): N 125.400 125.400 114.919 10.481 RESID 64 (M): HA 4.460 4.460 4.270 0.190 RESID 64 (M): CA 55.610 55.610 56.003 -0.393 RESID 64 (M): CB 34.400 34.400 30.216 4.184 RESID 64 (M): H 7.900 7.900 8.087 -0.187 RESID 65 (E): N 124.210 124.210 118.578 5.632 RESID 65 (E): HA 4.680 4.680 4.336 0.344 RESID 65 (E): CA 54.720 54.720 56.325 -1.605 RESID 65 (E): CB 33.000 33.000 31.016 1.984 RESID 65 (E): H 8.810 8.810 7.990 0.820 RESID 66 (E): N 125.500 125.500 120.028 5.472 RESID 66 (E): HA 3.660 3.660 3.981 -0.321 RESID 66 (E): CA 61.620 61.620 60.630 0.990 RESID 66 (E): CB 29.250 29.250 29.627 -0.376 RESID 66 (E): H 9.290 9.290 8.709 0.581 RESID 67 (Q): N 119.780 119.780 118.146 1.634 RESID 67 (Q): HA 3.740 3.740 4.004 -0.264 RESID 67 (Q): CA 59.060 59.060 59.597 -0.537 RESID 67 (Q): CB 29.080 29.080 28.360 0.720 RESID 67 (Q): H 9.090 9.090 8.585 0.505 RESID 68 (D): N 119.450 119.450 118.165 1.285 RESID 68 (D): HA 4.460 4.460 4.455 0.005 RESID 68 (D): CA 57.800 57.800 57.469 0.331 RESID 68 (D): CB 41.390 41.390 40.533 0.857 RESID 68 (D): H 7.400 7.400 8.686 -1.286 RESID 69 (L): N 116.950 116.950 118.189 -1.239 RESID 69 (L): HA 4.140 4.140 4.038 0.102 RESID 69 (L): CA 56.530 56.530 57.026 -0.496 RESID 69 (L): CB 41.560 41.560 41.902 -0.342 RESID 69 (L): H 7.180 7.180 7.746 -0.566 RESID 70 (R): N 123.140 123.140 119.527 3.613 RESID 70 (R): HA 3.920 3.920 4.037 -0.117 RESID 70 (R): CA 59.780 59.780 58.835 0.945 RESID 70 (R): CB 30.220 30.220 30.072 0.148 RESID 70 (R): H 7.990 7.990 7.502 0.488 RESID 71 (D): N 121.960 121.960 118.325 3.635 RESID 71 (D): HA 4.450 4.450 4.418 0.032 RESID 71 (D): CA 57.360 57.360 57.021 0.339 RESID 71 (D): CB 40.550 40.550 40.982 -0.432 RESID 71 (D): H 8.460 8.460 8.365 0.095 RESID 72 (I): N 112.900 112.900 112.449 0.451 RESID 72 (I): HA 4.490 4.490 4.028 0.462 RESID 72 (I): CA 61.960 61.960 62.016 -0.056 RESID 72 (I): CB 38.300 38.300 38.524 -0.224 RESID 72 (I): H 7.180 7.180 7.364 -0.184 RESID 73 (G): N 108.400 108.400 107.013 1.387 RESID 73 (G): CA 46.150 46.150 44.697 1.453 RESID 73 (G): H 7.650 7.650 7.283 0.367 RESID 74 (I): N 123.110 123.110 125.089 -1.979 RESID 74 (I): HA 4.130 4.130 3.500 0.630 RESID 74 (I): CA 61.230 61.230 62.144 -0.914 RESID 74 (I): CB 34.440 34.440 36.734 -2.294 RESID 74 (I): H 7.860 7.860 7.638 0.222 RESID 75 (S): HA 3.820 3.820 4.558 -0.738 RESID 75 (S): CA 59.540 59.540 57.610 1.930 RESID 75 (S): CB 63.630 63.630 64.559 -0.929 RESID 76 (D): N 127.640 127.640 123.109 4.531 RESID 76 (D): HA 4.800 4.800 4.850 -0.050 RESID 76 (D): CA 52.300 52.300 52.157 0.143 RESID 76 (D): CB 42.040 42.040 42.342 -0.302 RESID 76 (D): H 8.000 8.000 7.830 0.170 RESID 77 (P): HA 3.990 3.990 4.318 -0.328 RESID 77 (P): CA 65.580 65.580 65.268 0.312 RESID 77 (P): CB 34.440 34.440 32.105 2.336 RESID 78 (Q): N 120.390 120.390 115.275 5.115 RESID 78 (Q): HA 4.150 4.150 4.135 0.015 RESID 78 (Q): CA 59.180 59.180 58.183 0.997 RESID 78 (Q): CB 27.800 27.800 27.686 0.115 RESID 78 (Q): H 8.200 8.200 8.698 -0.498 RESID 79 (H): N 123.160 123.160 115.141 8.019 RESID 79 (H): HA 4.400 4.400 4.654 -0.254 RESID 79 (H): CA 57.490 57.490 56.263 1.227 RESID 79 (H): CB 31.180 31.180 30.215 0.965 RESID 79 (H): H 8.060 8.060 7.931 0.129 RESID 80 (R): N 118.250 118.250 120.509 -2.259 RESID 80 (R): HA 3.760 3.760 4.245 -0.485 RESID 80 (R): CA 61.840 61.840 59.248 2.592 RESID 80 (R): CB 31.780 31.780 30.695 1.085 RESID 80 (R): H 8.060 8.060 8.022 0.038 RESID 81 (R): N 118.850 118.850 119.251 -0.401 RESID 81 (R): HA 3.930 3.930 4.144 -0.214 RESID 81 (R): CA 60.270 60.270 58.203 2.067 RESID 81 (R): CB 30.220 30.220 29.996 0.224 RESID 81 (R): H 7.700 7.700 8.067 -0.367 RESID 82 (K): N 121.700 121.700 119.260 2.440 RESID 82 (K): HA 4.050 4.050 4.133 -0.083 RESID 82 (K): CA 59.660 59.660 59.515 0.145 RESID 82 (K): CB 33.110 33.110 32.123 0.987 RESID 82 (K): H 8.030 8.030 8.069 -0.039 RESID 83 (L): N 122.310 122.310 119.663 2.647 RESID 83 (L): HA 3.810 3.810 4.090 -0.280 RESID 83 (L): CA 58.460 58.460 57.147 1.313 RESID 83 (L): CB 42.650 42.650 41.303 1.347 RESID 83 (L): H 8.130 8.130 7.541 0.589 RESID 84 (L): N 119.760 119.760 118.153 1.607 RESID 84 (L): HA 3.970 3.970 4.264 -0.294 RESID 84 (L): CA 58.340 58.340 56.717 1.623 RESID 84 (L): CB 42.040 42.040 41.885 0.155 RESID 84 (L): H 8.030 8.030 7.504 0.526 RESID 85 (Q): N 119.520 119.520 119.559 -0.039 RESID 85 (Q): HA 4.000 4.000 4.105 -0.105 RESID 85 (Q): CA 59.000 59.000 58.861 0.139 RESID 85 (Q): CB 28.890 28.890 29.041 -0.151 RESID 85 (Q): H 8.340 8.340 7.836 0.504 RESID 86 (A): N 124.280 124.280 121.190 3.090 RESID 86 (A): HA 4.290 4.290 4.400 -0.110 RESID 86 (A): CA 55.200 55.200 54.246 0.954 RESID 86 (A): CB 19.350 19.350 18.770 0.581 RESID 86 (A): H 8.320 8.320 8.080 0.240 RESID 87 (A): N 124.840 124.840 121.094 3.746 RESID 87 (A): HA 4.050 4.050 4.285 -0.235 RESID 87 (A): CA 55.320 55.320 53.979 1.341 RESID 87 (A): CB 18.150 18.150 19.255 -1.105 RESID 87 (A): H 8.770 8.770 7.913 0.857 RESID 88 (R): N 118.020 118.020 117.200 0.820 RESID 88 (R): HA 4.240 4.240 4.169 0.071 RESID 88 (R): CA 58.090 58.090 58.168 -0.078 RESID 88 (R): CB 30.440 30.440 30.318 0.122 RESID 88 (R): H 8.010 8.010 7.657 0.353 RESID 89 (S): N 115.060 115.060 113.199 1.861 RESID 89 (S): HA 4.530 4.530 4.307 0.223 RESID 89 (S): CA 58.630 58.630 59.472 -0.842 RESID 89 (S): CB 64.370 64.370 63.539 0.831 RESID 89 (S): H 7.620 7.620 7.725 -0.105 RESID 90 (L): N 126.540 126.540 122.494 4.046 RESID 90 (L): HA 4.410 4.410 4.184 0.226 RESID 90 (L): CA 54.470 54.470 54.193 0.278 RESID 90 (L): CB 41.440 41.440 41.870 -0.430 RESID 90 (L): H 7.350 7.350 7.111 0.239 RESID 91 (P): HA 4.390 4.390 4.139 0.251 RESID 91 (P): CA 63.280 63.280 63.624 -0.344 RESID 91 (P): CB 32.510 32.510 31.793 0.717 RESID 92 (K): N 122.480 122.480 118.987 3.493 RESID 92 (K): HA 4.320 4.320 4.182 0.138 RESID 92 (K): CA 56.280 56.280 56.886 -0.606 RESID 92 (K): CB 33.350 33.350 32.353 0.997 RESID 92 (K): H 8.330 8.330 7.797 0.533 RESID 93 (V): N 122.310 122.310 124.119 -1.809 RESID 93 (V): HA 4.070 4.070 4.287 -0.217 RESID 93 (V): CA 63.130 63.130 60.765 2.365 RESID 93 (V): CB 33.230 33.230 33.986 -0.756 RESID 93 (V): H 8.060 8.060 8.420 -0.360 RESID 94 (K): N 127.330 127.330 128.908 -1.578 RESID 94 (K): HA 4.290 4.290 4.096 0.194 RESID 94 (K): CA 56.530 56.530 57.965 -1.435 RESID 94 (K): CB 33.470 33.470 32.700 0.770 RESID 94 (K): H 8.340 8.340 8.703 -0.363 RESID 95 (A): N 127.620 127.620 121.018 6.602 RESID 95 (A): HA 4.270 4.270 4.222 0.048 RESID 95 (A): CA 52.980 52.980 51.974 1.006 RESID 95 (A): CB 19.350 19.350 19.160 0.190 RESID 95 (A): H 8.290 8.290 8.056 0.234 RESID 96 (L): N 123.670 123.670 119.009 4.661 RESID 96 (L): HA 4.300 4.300 3.941 0.359 RESID 96 (L): CA 56.530 56.530 56.933 -0.403 RESID 96 (L): CB 42.650 42.650 42.148 0.502 RESID 96 (L): H 8.240 8.240 8.278 -0.038 RESID 97 (G): N 111.540 111.540 109.202 2.338 RESID 97 (G): CA 45.780 45.780 45.451 0.329 RESID 97 (G): H 8.400 8.400 8.575 -0.175 RESID 98 (Y): N 122.570 122.570 119.771 2.799 RESID 98 (Y): HA 4.590 4.590 4.764 -0.174 RESID 98 (Y): CA 58.340 58.340 59.224 -0.884 RESID 98 (Y): CB 39.150 39.150 40.653 -1.503 RESID 98 (Y): H 8.060 8.060 8.408 -0.348 RESID 99 (D): N 124.880 124.880 116.104 8.776 RESID 99 (D): HA 4.560 4.560 4.612 -0.052 RESID 99 (D): CA 55.400 55.400 54.486 0.915 RESID 99 (D): CB 41.650 41.650 42.549 -0.899 RESID 99 (D): H 8.350 8.350 8.333 0.017 RESID 100 (G): N 110.340 110.340 110.723 -0.383 RESID 100 (G): CA 45.610 45.610 45.109 0.500 RESID 100 (G): H 7.540 7.540 8.069 -0.529 N HA C CA CB H RESID 23 (S): 4.716 -0.020 ----- ----- ----- 0.445 RESID 26 (R): 0.718 0.023 ----- 0.210 -0.737 -0.612 RESID 27 (T): 4.006 -0.451 ----- 0.185 -0.290 0.515 RESID 28 (L): 7.687 -0.311 ----- 0.202 0.499 -0.088 RESID 29 (E): 5.038 -0.207 ----- 1.131 -0.056 -0.071 RESID 30 (Q): 2.972 -0.097 ----- 1.025 1.067 0.120 RESID 31 (S): 5.043 0.118 ----- 1.393 1.217 0.327 RESID 32 (V): 1.970 -0.260 ----- 0.693 0.371 0.066 RESID 33 (G): 3.023 ----- ----- 0.491 ----- 0.545 RESID 34 (E): 1.157 -0.183 ----- 0.489 1.323 -0.546 RESID 35 (W): 4.717 -0.044 ----- 1.321 -0.871 0.393 RESID 36 (L): 4.103 -0.014 ----- -0.221 0.686 0.695 RESID 37 (E): 2.546 0.067 ----- -0.220 -0.376 -0.184 RESID 38 (S): 6.224 0.006 ----- 0.885 0.046 0.080 RESID 39 (I): 1.571 0.140 ----- 0.145 -0.166 -0.229 RESID 40 (G): 3.104 ----- ----- 1.427 ----- -0.168 RESID 41 (L): 1.785 0.284 ----- 0.140 0.727 -0.409 RESID 42 (Q): 2.204 0.060 ----- -0.337 -0.833 1.241 RESID 43 (Q): ----- 0.208 ----- -0.228 -0.166 ----- RESID 44 (Y): 1.474 0.270 ----- 2.332 -0.122 -0.469 RESID 45 (E): 3.919 -0.256 ----- 1.472 0.880 -0.144 RESID 46 (S): -0.359 -0.212 ----- 1.206 ----- 0.565 RESID 47 (K): 0.832 -0.026 ----- 0.886 0.617 0.059 RESID 48 (L): 1.718 -0.059 ----- 2.797 -1.551 0.428 RESID 49 (L): 0.416 -0.500 ----- 1.552 -0.548 0.860 RESID 50 (L): 0.630 0.122 ----- -0.234 0.175 0.054 RESID 51 (N): 0.383 0.066 ----- 1.061 1.989 -0.407 RESID 52 (G): -0.197 ----- ----- -0.230 ----- 0.028 RESID 53 (F): 5.155 0.029 ----- 1.122 -1.837 0.635 RESID 54 (D): -1.446 0.025 ----- -1.123 0.945 -0.536 RESID 55 (D): 0.711 0.048 ----- ----- -0.859 -0.374 RESID 56 (V): ----- -0.279 ----- 0.982 0.442 0.669 RESID 57 (H): 5.182 -0.429 ----- ----- 0.979 0.205 RESID 58 (F): 3.267 -0.451 ----- 2.810 -0.840 -0.251 RESID 59 (L): 0.157 -0.114 ----- -0.496 0.513 0.144 RESID 60 (G): 2.415 ----- ----- 0.176 ----- -0.709 RESID 61 (S): 0.294 0.404 ----- 0.060 0.648 -0.181 RESID 62 (N): ----- -0.015 ----- -0.744 -0.128 ----- RESID 63 (V): -0.986 0.233 ----- -1.844 0.684 -0.657 RESID 64 (M): 10.481 0.190 ----- -0.393 4.184 -0.187 RESID 65 (E): 5.632 0.344 ----- -1.605 1.984 0.820 RESID 66 (E): 5.472 -0.321 ----- 0.990 -0.376 0.581 RESID 67 (Q): 1.634 -0.264 ----- -0.537 0.720 0.505 RESID 68 (D): 1.285 0.005 ----- 0.331 0.857 -1.286 RESID 69 (L): -1.239 0.102 ----- -0.496 -0.342 -0.566 RESID 70 (R): 3.613 -0.117 ----- 0.945 0.148 0.488 RESID 71 (D): 3.635 0.032 ----- 0.339 -0.432 0.095 RESID 72 (I): 0.451 0.462 ----- -0.056 -0.224 -0.184 RESID 73 (G): 1.387 ----- ----- 1.453 ----- 0.367 RESID 74 (I): -1.979 0.630 ----- -0.914 -2.294 0.222 RESID 75 (S): ----- -0.738 ----- 1.930 -0.929 ----- RESID 76 (D): 4.531 -0.050 ----- 0.143 -0.302 0.170 RESID 77 (P): ----- -0.328 ----- 0.312 2.336 ----- RESID 78 (Q): 5.115 0.015 ----- 0.997 0.115 -0.498 RESID 79 (H): 8.019 -0.254 ----- 1.227 0.965 0.129 RESID 80 (R): -2.259 -0.485 ----- 2.592 1.085 0.038 RESID 81 (R): -0.401 -0.214 ----- 2.067 0.224 -0.367 RESID 82 (K): 2.440 -0.083 ----- 0.145 0.987 -0.039 RESID 83 (L): 2.647 -0.280 ----- 1.313 1.347 0.589 RESID 84 (L): 1.607 -0.294 ----- 1.623 0.155 0.526 RESID 85 (Q): -0.039 -0.105 ----- 0.139 -0.151 0.504 RESID 86 (A): 3.090 -0.110 ----- 0.954 0.581 0.240 RESID 87 (A): 3.746 -0.235 ----- 1.341 -1.105 0.857 RESID 88 (R): 0.820 0.071 ----- -0.078 0.122 0.353 RESID 89 (S): 1.861 0.223 ----- -0.842 0.831 -0.105 RESID 90 (L): 4.046 0.226 ----- 0.278 -0.430 0.239 RESID 91 (P): ----- 0.251 ----- -0.344 0.717 ----- RESID 92 (K): 3.493 0.138 ----- -0.606 0.997 0.533 RESID 93 (V): -1.809 -0.217 ----- 2.365 -0.756 -0.360 RESID 94 (K): -1.578 0.194 ----- -1.435 0.770 -0.363 RESID 95 (A): 6.602 0.048 ----- 1.006 0.190 0.234 RESID 96 (L): 4.661 0.359 ----- -0.403 0.502 -0.038 RESID 97 (G): 2.338 ----- ----- 0.329 ----- -0.175 RESID 98 (Y): 2.799 -0.174 ----- -0.884 -1.503 -0.348 RESID 99 (D): 8.776 -0.052 ----- 0.915 -0.899 0.017 RESID 100 (G): -0.383 ----- ----- 0.500 ----- -0.529 DATA CS_STAT_INFO N RMS: 3.648 ppm Count: 70 Average Difference: -2.523 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 84 Average Difference: -0.007 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 74 Average Difference: -0.504 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 68 Average Difference: -0.235 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 71 Average Difference: -0.063 +/- 0.461 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 22 (I): HA 4.510 4.510 4.400 0.110 RESID 22 (I): CA 63.400 63.400 61.481 1.919 RESID 22 (I): CB 39.150 39.150 38.578 0.572 RESID 23 (S): N 120.770 120.770 115.377 5.393 RESID 23 (S): HA 4.170 4.170 4.554 -0.384 RESID 23 (S): H 8.370 8.370 7.908 0.462 RESID 26 (R): N 123.960 123.960 120.087 3.873 RESID 26 (R): HA 4.420 4.420 4.656 -0.236 RESID 26 (R): CA 56.400 56.400 55.365 1.035 RESID 26 (R): CB 30.220 30.220 30.784 -0.564 RESID 26 (R): H 8.160 8.160 8.644 -0.484 RESID 27 (T): N 117.400 117.400 112.404 4.996 RESID 27 (T): HA 4.240 4.240 4.236 0.004 RESID 27 (T): CA 61.710 61.710 62.243 -0.533 RESID 27 (T): CB 70.280 70.280 69.389 0.891 RESID 27 (T): H 8.150 8.150 8.279 -0.129 RESID 28 (L): N 125.240 125.240 114.340 10.900 RESID 28 (L): HA 4.300 4.300 4.815 -0.515 RESID 28 (L): CA 55.800 55.800 54.766 1.034 RESID 28 (L): CB 42.650 42.650 41.553 1.097 RESID 28 (L): H 8.230 8.230 8.145 0.085 RESID 29 (E): N 123.420 123.420 118.737 4.683 RESID 29 (E): HA 4.300 4.300 4.442 -0.142 RESID 29 (E): CA 57.130 57.130 56.155 0.975 RESID 29 (E): CB 30.340 30.340 30.148 0.192 RESID 29 (E): H 8.360 8.360 8.524 -0.164 RESID 30 (Q): N 122.830 122.830 119.633 3.197 RESID 30 (Q): HA 4.540 4.540 4.693 -0.153 RESID 30 (Q): CA 55.920 55.920 55.024 0.896 RESID 30 (Q): CB 31.300 31.300 30.561 0.739 RESID 30 (Q): H 8.090 8.090 8.123 -0.033 RESID 31 (S): N 120.590 120.590 115.186 5.404 RESID 31 (S): HA 4.700 4.700 4.697 0.003 RESID 31 (S): CA 57.610 57.610 56.762 0.848 RESID 31 (S): CB 65.900 65.900 65.149 0.751 RESID 31 (S): H 8.760 8.760 8.279 0.481 RESID 32 (V): N 124.160 124.160 122.813 1.347 RESID 32 (V): HA 3.770 3.770 4.034 -0.264 RESID 32 (V): CA 67.630 67.630 67.162 0.468 RESID 32 (V): CB 32.270 32.270 31.961 0.309 RESID 32 (V): H 9.030 9.030 8.964 0.066 RESID 33 (G): N 110.070 110.070 107.711 2.359 RESID 33 (G): CA 48.200 48.200 47.916 0.284 RESID 33 (G): H 9.020 9.020 8.680 0.340 RESID 34 (E): N 124.850 124.850 122.411 2.439 RESID 34 (E): HA 4.080 4.080 4.057 0.023 RESID 34 (E): CA 59.420 59.420 58.603 0.817 RESID 34 (E): CB 30.340 30.340 28.948 1.392 RESID 34 (E): H 7.960 7.960 7.912 0.048 RESID 35 (W): N 125.670 125.670 120.828 4.842 RESID 35 (W): HA 4.240 4.240 4.317 -0.077 RESID 35 (W): CA 61.710 61.710 60.393 1.317 RESID 35 (W): CB 28.280 28.280 29.191 -0.911 RESID 35 (W): H 8.580 8.580 8.208 0.372 RESID 36 (L): N 121.440 121.440 118.580 2.860 RESID 36 (L): HA 3.350 3.350 3.419 -0.069 RESID 36 (L): CA 57.370 57.370 57.798 -0.428 RESID 36 (L): CB 41.920 41.920 41.235 0.685 RESID 36 (L): H 9.130 9.130 8.520 0.610 RESID 37 (E): N 122.290 122.290 119.783 2.507 RESID 37 (E): HA 4.010 4.010 3.964 0.046 RESID 37 (E): CA 59.060 59.060 59.340 -0.280 RESID 37 (E): CB 29.060 29.060 29.247 -0.187 RESID 37 (E): H 8.250 8.250 8.369 -0.119 RESID 38 (S): N 118.850 118.850 112.904 5.946 RESID 38 (S): HA 4.280 4.280 4.289 -0.009 RESID 38 (S): CA 61.820 61.820 60.426 1.393 RESID 38 (S): CB 63.650 63.650 63.559 0.091 RESID 38 (S): H 7.850 7.850 7.745 0.105 RESID 39 (I): N 115.190 115.190 112.204 2.986 RESID 39 (I): HA 4.510 4.510 4.458 0.052 RESID 39 (I): CA 60.990 60.990 60.835 0.155 RESID 39 (I): CB 38.660 38.660 39.339 -0.679 RESID 39 (I): H 6.940 6.940 7.233 -0.293 RESID 40 (G): N 112.250 112.250 108.917 3.333 RESID 40 (G): CA 47.180 47.180 45.927 1.253 RESID 40 (G): H 7.630 7.630 7.835 -0.205 RESID 41 (L): N 121.470 121.470 119.746 1.724 RESID 41 (L): HA 4.770 4.770 4.479 0.291 RESID 41 (L): CA 53.630 53.630 53.509 0.121 RESID 41 (L): CB 43.130 43.130 42.397 0.734 RESID 41 (L): H 7.810 7.810 8.250 -0.440 RESID 42 (Q): N 122.310 122.310 120.083 2.227 RESID 42 (Q): HA 3.890 3.890 3.836 0.054 RESID 42 (Q): CA 59.410 59.410 59.745 -0.335 RESID 42 (Q): CB 27.560 27.560 28.387 -0.827 RESID 42 (Q): H 9.070 9.070 7.849 1.221 RESID 43 (Q): HA 4.240 4.240 4.067 0.173 RESID 43 (Q): CA 58.000 58.000 58.247 -0.247 RESID 43 (Q): CB 27.320 27.320 27.309 0.011 RESID 44 (Y): N 121.180 121.180 119.606 1.574 RESID 44 (Y): HA 4.790 4.790 4.513 0.277 RESID 44 (Y): CA 58.580 58.580 56.444 2.136 RESID 44 (Y): CB 38.300 38.300 38.488 -0.188 RESID 44 (Y): H 7.640 7.640 8.108 -0.468 RESID 45 (E): N 124.810 124.810 120.778 4.032 RESID 45 (E): HA 3.610 3.610 3.879 -0.269 RESID 45 (E): CA 61.590 61.590 60.020 1.570 RESID 45 (E): CB 30.090 30.090 29.157 0.933 RESID 45 (E): H 7.850 7.850 8.034 -0.184 RESID 46 (S): N 114.660 114.660 115.080 -0.420 RESID 46 (S): HA 4.000 4.000 4.198 -0.198 RESID 46 (S): CA 62.920 62.920 61.826 1.094 RESID 46 (S): H 8.790 8.790 8.087 0.703 RESID 47 (K): N 122.810 122.810 121.216 1.594 RESID 47 (K): HA 4.120 4.120 4.147 -0.027 RESID 47 (K): CA 59.560 59.560 58.273 1.287 RESID 47 (K): CB 32.950 32.950 32.131 0.819 RESID 47 (K): H 7.810 7.810 7.822 -0.012 RESID 48 (L): N 121.420 121.420 118.399 3.021 RESID 48 (L): HA 4.210 4.210 4.303 -0.093 RESID 48 (L): CA 59.420 59.420 55.954 3.466 RESID 48 (L): CB 40.350 40.350 41.952 -1.602 RESID 48 (L): H 8.010 8.010 7.585 0.425 RESID 49 (L): N 121.260 121.260 120.586 0.674 RESID 49 (L): HA 3.890 3.890 4.410 -0.520 RESID 49 (L): CA 59.060 59.060 57.384 1.676 RESID 49 (L): CB 41.920 41.920 42.742 -0.822 RESID 49 (L): H 8.520 8.520 7.401 1.119 RESID 50 (L): N 121.260 121.260 120.395 0.865 RESID 50 (L): HA 4.220 4.220 4.127 0.093 RESID 50 (L): CA 57.010 57.010 57.071 -0.061 RESID 50 (L): CB 42.160 42.160 42.012 0.148 RESID 50 (L): H 8.530 8.530 8.579 -0.049 RESID 51 (N): N 116.660 116.660 116.116 0.544 RESID 51 (N): HA 4.840 4.840 4.818 0.022 RESID 51 (N): CA 54.110 54.110 53.233 0.877 RESID 51 (N): CB 40.960 40.960 38.818 2.142 RESID 51 (N): H 7.280 7.280 7.651 -0.371 RESID 52 (G): N 107.530 107.530 106.981 0.549 RESID 52 (G): CA 46.130 46.130 46.405 -0.275 RESID 52 (G): H 7.720 7.720 7.764 -0.044 RESID 53 (F): N 123.430 123.430 118.690 4.740 RESID 53 (F): HA 4.800 4.800 4.755 0.045 RESID 53 (F): CA 56.650 56.650 56.154 0.497 RESID 53 (F): CB 38.100 38.100 39.737 -1.637 RESID 53 (F): H 8.210 8.210 7.555 0.655 RESID 54 (D): N 117.170 117.170 119.893 -2.723 RESID 54 (D): HA 4.570 4.570 4.509 0.061 RESID 54 (D): CA 53.990 53.990 55.481 -1.491 RESID 54 (D): CB 41.800 41.800 40.809 0.991 RESID 54 (D): H 7.720 7.720 8.245 -0.525 RESID 55 (D): N 121.390 121.390 120.405 0.985 RESID 55 (D): HA 4.660 4.660 4.350 0.310 RESID 55 (D): CB 39.270 39.270 39.233 0.037 RESID 55 (D): H 7.830 7.830 7.972 -0.142 RESID 56 (V): HA 3.410 3.410 3.639 -0.229 RESID 56 (V): CA 66.060 66.060 65.351 0.709 RESID 56 (V): CB 31.780 31.780 31.782 -0.002 RESID 56 (V): H 8.800 8.800 8.181 0.619 RESID 57 (H): N 121.390 121.390 114.477 6.913 RESID 57 (H): HA 4.200 4.200 4.668 -0.468 RESID 57 (H): CB 29.130 29.130 28.834 0.296 RESID 57 (H): H 8.390 8.390 8.146 0.244 RESID 58 (F): N 121.980 121.980 118.488 3.492 RESID 58 (F): HA 4.360 4.360 4.767 -0.407 RESID 58 (F): CA 60.150 60.150 57.010 3.140 RESID 58 (F): CB 39.870 39.870 40.341 -0.471 RESID 58 (F): H 7.930 7.930 7.904 0.026 RESID 59 (L): N 121.800 121.800 121.420 0.380 RESID 59 (L): HA 4.040 4.040 4.102 -0.062 RESID 59 (L): CA 57.730 57.730 58.086 -0.356 RESID 59 (L): CB 41.920 41.920 41.712 0.208 RESID 59 (L): H 7.730 7.730 7.441 0.289 RESID 60 (G): N 106.180 106.180 103.182 2.998 RESID 60 (G): CA 46.100 46.100 45.650 0.450 RESID 60 (G): H 7.800 7.800 8.458 -0.658 RESID 61 (S): N 116.150 116.150 113.963 2.187 RESID 61 (S): HA 4.770 4.770 4.123 0.647 RESID 61 (S): CA 59.370 59.370 59.969 -0.599 RESID 61 (S): CB 64.450 64.450 63.048 1.402 RESID 61 (S): H 7.610 7.610 7.715 -0.105 RESID 62 (N): HA 4.670 4.670 4.426 0.244 RESID 62 (N): CA 53.870 53.870 54.136 -0.267 RESID 62 (N): CB 39.150 39.150 39.578 -0.427 RESID 63 (V): N 120.030 120.030 121.554 -1.524 RESID 63 (V): HA 4.090 4.090 3.789 0.301 RESID 63 (V): CA 62.680 62.680 64.513 -1.833 RESID 63 (V): CB 32.870 32.870 32.268 0.602 RESID 63 (V): H 7.770 7.770 8.411 -0.641 RESID 64 (M): N 125.400 125.400 115.190 10.210 RESID 64 (M): HA 4.460 4.460 4.200 0.260 RESID 64 (M): CA 55.610 55.610 56.294 -0.684 RESID 64 (M): CB 34.400 34.400 29.537 4.863 RESID 64 (M): H 7.900 7.900 7.971 -0.071 RESID 65 (E): N 124.210 124.210 118.928 5.282 RESID 65 (E): HA 4.680 4.680 4.468 0.212 RESID 65 (E): CA 54.720 54.720 55.911 -1.191 RESID 65 (E): CB 33.000 33.000 32.164 0.836 RESID 65 (E): H 8.810 8.810 7.779 1.031 RESID 66 (E): N 125.500 125.500 120.977 4.523 RESID 66 (E): HA 3.660 3.660 3.947 -0.287 RESID 66 (E): CA 61.620 61.620 60.969 0.651 RESID 66 (E): CB 29.250 29.250 29.598 -0.348 RESID 66 (E): H 9.290 9.290 8.796 0.494 RESID 67 (Q): N 119.780 119.780 118.250 1.530 RESID 67 (Q): HA 3.740 3.740 4.030 -0.290 RESID 67 (Q): CA 59.060 59.060 59.728 -0.668 RESID 67 (Q): CB 29.080 29.080 27.938 1.142 RESID 67 (Q): H 9.090 9.090 8.575 0.515 RESID 68 (D): N 119.450 119.450 117.930 1.520 RESID 68 (D): HA 4.460 4.460 4.504 -0.044 RESID 68 (D): CA 57.800 57.800 57.344 0.456 RESID 68 (D): CB 41.390 41.390 40.600 0.790 RESID 68 (D): H 7.400 7.400 8.499 -1.099 RESID 69 (L): N 116.950 116.950 118.762 -1.812 RESID 69 (L): HA 4.140 4.140 3.987 0.153 RESID 69 (L): CA 56.530 56.530 56.917 -0.387 RESID 69 (L): CB 41.560 41.560 41.501 0.059 RESID 69 (L): H 7.180 7.180 7.624 -0.444 RESID 70 (R): N 123.140 123.140 119.583 3.557 RESID 70 (R): HA 3.920 3.920 4.087 -0.167 RESID 70 (R): CA 59.780 59.780 58.899 0.881 RESID 70 (R): CB 30.220 30.220 30.260 -0.040 RESID 70 (R): H 7.990 7.990 7.851 0.139 RESID 71 (D): N 121.960 121.960 118.749 3.211 RESID 71 (D): HA 4.450 4.450 4.450 -0.000 RESID 71 (D): CA 57.360 57.360 56.639 0.721 RESID 71 (D): CB 40.550 40.550 40.830 -0.279 RESID 71 (D): H 8.460 8.460 8.207 0.253 RESID 72 (I): N 112.900 112.900 110.704 2.196 RESID 72 (I): HA 4.490 4.490 4.320 0.170 RESID 72 (I): CA 61.960 61.960 62.282 -0.322 RESID 72 (I): CB 38.300 38.300 38.630 -0.330 RESID 72 (I): H 7.180 7.180 7.451 -0.271 RESID 73 (G): N 108.400 108.400 106.805 1.595 RESID 73 (G): CA 46.150 46.150 44.751 1.399 RESID 73 (G): H 7.650 7.650 7.321 0.329 RESID 74 (I): N 123.110 123.110 124.947 -1.837 RESID 74 (I): HA 4.130 4.130 3.397 0.733 RESID 74 (I): CA 61.230 61.230 62.003 -0.773 RESID 74 (I): CB 34.440 34.440 36.543 -2.103 RESID 74 (I): H 7.860 7.860 7.663 0.197 RESID 75 (S): HA 3.820 3.820 4.593 -0.773 RESID 75 (S): CA 59.540 59.540 57.342 2.198 RESID 75 (S): CB 63.630 63.630 64.342 -0.712 RESID 76 (D): N 127.640 127.640 122.549 5.091 RESID 76 (D): HA 4.800 4.800 4.933 -0.133 RESID 76 (D): CA 52.300 52.300 51.121 1.179 RESID 76 (D): CB 42.040 42.040 43.440 -1.400 RESID 76 (D): H 8.000 8.000 7.655 0.345 RESID 77 (P): HA 3.990 3.990 4.261 -0.271 RESID 77 (P): CA 65.580 65.580 65.363 0.217 RESID 77 (P): CB 34.440 34.440 32.073 2.367 RESID 78 (Q): N 120.390 120.390 115.649 4.741 RESID 78 (Q): HA 4.150 4.150 4.138 0.012 RESID 78 (Q): CA 59.180 59.180 58.334 0.846 RESID 78 (Q): CB 27.800 27.800 27.721 0.079 RESID 78 (Q): H 8.200 8.200 8.908 -0.708 RESID 79 (H): N 123.160 123.160 116.775 6.385 RESID 79 (H): HA 4.400 4.400 4.690 -0.290 RESID 79 (H): CA 57.490 57.490 56.773 0.717 RESID 79 (H): CB 31.180 31.180 30.470 0.710 RESID 79 (H): H 8.060 8.060 7.794 0.266 RESID 80 (R): N 118.250 118.250 120.672 -2.422 RESID 80 (R): HA 3.760 3.760 4.125 -0.365 RESID 80 (R): CA 61.840 61.840 59.925 1.915 RESID 80 (R): CB 31.780 31.780 30.447 1.333 RESID 80 (R): H 8.060 8.060 8.375 -0.315 RESID 81 (R): N 118.850 118.850 119.104 -0.254 RESID 81 (R): HA 3.930 3.930 4.161 -0.231 RESID 81 (R): CA 60.270 60.270 58.997 1.273 RESID 81 (R): CB 30.220 30.220 30.129 0.091 RESID 81 (R): H 7.700 7.700 8.079 -0.379 RESID 82 (K): N 121.700 121.700 119.826 1.874 RESID 82 (K): HA 4.050 4.050 4.082 -0.032 RESID 82 (K): CA 59.660 59.660 59.970 -0.310 RESID 82 (K): CB 33.110 33.110 31.931 1.179 RESID 82 (K): H 8.030 8.030 7.936 0.094 RESID 83 (L): N 122.310 122.310 120.288 2.022 RESID 83 (L): HA 3.810 3.810 3.993 -0.183 RESID 83 (L): CA 58.460 58.460 57.886 0.574 RESID 83 (L): CB 42.650 42.650 42.021 0.629 RESID 83 (L): H 8.130 8.130 7.574 0.556 RESID 84 (L): N 119.760 119.760 118.770 0.990 RESID 84 (L): HA 3.970 3.970 4.055 -0.085 RESID 84 (L): CA 58.340 58.340 57.522 0.818 RESID 84 (L): CB 42.040 42.040 41.573 0.467 RESID 84 (L): H 8.030 8.030 7.657 0.373 RESID 85 (Q): N 119.520 119.520 119.145 0.375 RESID 85 (Q): HA 4.000 4.000 4.055 -0.055 RESID 85 (Q): CA 59.000 59.000 58.934 0.066 RESID 85 (Q): CB 28.890 28.890 29.004 -0.114 RESID 85 (Q): H 8.340 8.340 8.019 0.321 RESID 86 (A): N 124.280 124.280 120.807 3.473 RESID 86 (A): HA 4.290 4.290 4.402 -0.112 RESID 86 (A): CA 55.200 55.200 54.170 1.030 RESID 86 (A): CB 19.350 19.350 18.711 0.639 RESID 86 (A): H 8.320 8.320 8.338 -0.018 RESID 87 (A): N 124.840 124.840 120.122 4.718 RESID 87 (A): HA 4.050 4.050 4.347 -0.297 RESID 87 (A): CA 55.320 55.320 54.047 1.273 RESID 87 (A): CB 18.150 18.150 19.376 -1.226 RESID 87 (A): H 8.770 8.770 7.727 1.043 RESID 88 (R): N 118.020 118.020 116.775 1.245 RESID 88 (R): HA 4.240 4.240 4.324 -0.084 RESID 88 (R): CA 58.090 58.090 57.387 0.703 RESID 88 (R): CB 30.440 30.440 30.523 -0.082 RESID 88 (R): H 8.010 8.010 7.729 0.281 RESID 89 (S): N 115.060 115.060 113.989 1.071 RESID 89 (S): HA 4.530 4.530 4.332 0.198 RESID 89 (S): CA 58.630 58.630 58.946 -0.316 RESID 89 (S): CB 64.370 64.370 63.576 0.794 RESID 89 (S): H 7.620 7.620 7.712 -0.092 RESID 90 (L): N 126.540 126.540 122.620 3.920 RESID 90 (L): HA 4.410 4.410 4.212 0.198 RESID 90 (L): CA 54.470 54.470 55.416 -0.946 RESID 90 (L): CB 41.440 41.440 41.982 -0.542 RESID 90 (L): H 7.350 7.350 7.221 0.129 RESID 91 (P): HA 4.390 4.390 4.363 0.027 RESID 91 (P): CA 63.280 63.280 64.485 -1.205 RESID 91 (P): CB 32.510 32.510 31.757 0.753 RESID 92 (K): N 122.480 122.480 115.754 6.726 RESID 92 (K): HA 4.320 4.320 4.528 -0.208 RESID 92 (K): CA 56.280 56.280 54.493 1.787 RESID 92 (K): CB 33.350 33.350 31.022 2.328 RESID 92 (K): H 8.330 8.330 7.800 0.530 RESID 93 (V): N 122.310 122.310 121.482 0.828 RESID 93 (V): HA 4.070 4.070 3.735 0.335 RESID 93 (V): CA 63.130 63.130 63.194 -0.064 RESID 93 (V): CB 33.230 33.230 32.751 0.479 RESID 93 (V): H 8.060 8.060 7.271 0.789 RESID 94 (K): N 127.330 127.330 127.555 -0.225 RESID 94 (K): HA 4.290 4.290 3.984 0.306 RESID 94 (K): CA 56.530 56.530 58.314 -1.784 RESID 94 (K): CB 33.470 33.470 32.728 0.742 RESID 94 (K): H 8.340 8.340 8.467 -0.127 RESID 95 (A): N 127.620 127.620 120.142 7.478 RESID 95 (A): HA 4.270 4.270 4.060 0.210 RESID 95 (A): CA 52.980 52.980 52.365 0.615 RESID 95 (A): CB 19.350 19.350 18.214 1.136 RESID 95 (A): H 8.290 8.290 7.756 0.534 RESID 96 (L): N 123.670 123.670 119.496 4.174 RESID 96 (L): HA 4.300 4.300 4.131 0.169 RESID 96 (L): CA 56.530 56.530 55.641 0.889 RESID 96 (L): CB 42.650 42.650 42.751 -0.101 RESID 96 (L): H 8.240 8.240 8.187 0.053 RESID 97 (G): N 111.540 111.540 107.748 3.792 RESID 97 (G): CA 45.780 45.780 46.135 -0.355 RESID 97 (G): H 8.400 8.400 8.323 0.077 RESID 98 (Y): N 122.570 122.570 120.818 1.752 RESID 98 (Y): HA 4.590 4.590 4.592 -0.002 RESID 98 (Y): CA 58.340 58.340 59.163 -0.823 RESID 98 (Y): CB 39.150 39.150 39.252 -0.102 RESID 98 (Y): H 8.060 8.060 8.242 -0.182 RESID 99 (D): N 124.880 124.880 122.267 2.613 RESID 99 (D): HA 4.560 4.560 4.689 -0.129 RESID 99 (D): CA 55.400 55.400 53.165 2.235 RESID 99 (D): CB 41.650 41.650 43.616 -1.966 RESID 99 (D): H 8.350 8.350 7.852 0.498 RESID 100 (G): N 110.340 110.340 108.328 2.012 RESID 100 (G): CA 45.610 45.610 45.340 0.270 RESID 100 (G): H 7.540 7.540 8.347 -0.807 N HA C CA CB H RESID 23 (S): 5.393 -0.384 ----- ----- ----- 0.462 RESID 26 (R): 3.873 -0.236 ----- 1.035 -0.564 -0.484 RESID 27 (T): 4.996 0.004 ----- -0.533 0.891 -0.129 RESID 28 (L): 10.900 -0.515 ----- 1.034 1.097 0.085 RESID 29 (E): 4.683 -0.142 ----- 0.975 0.192 -0.164 RESID 30 (Q): 3.197 -0.153 ----- 0.896 0.739 -0.033 RESID 31 (S): 5.404 0.003 ----- 0.848 0.751 0.481 RESID 32 (V): 1.347 -0.264 ----- 0.468 0.309 0.066 RESID 33 (G): 2.359 ----- ----- 0.284 ----- 0.340 RESID 34 (E): 2.439 0.023 ----- 0.817 1.392 0.048 RESID 35 (W): 4.842 -0.077 ----- 1.317 -0.911 0.372 RESID 36 (L): 2.860 -0.069 ----- -0.428 0.685 0.610 RESID 37 (E): 2.507 0.046 ----- -0.280 -0.187 -0.119 RESID 38 (S): 5.946 -0.009 ----- 1.393 0.091 0.105 RESID 39 (I): 2.986 0.052 ----- 0.155 -0.679 -0.293 RESID 40 (G): 3.333 ----- ----- 1.253 ----- -0.205 RESID 41 (L): 1.724 0.291 ----- 0.121 0.734 -0.440 RESID 42 (Q): 2.227 0.054 ----- -0.335 -0.827 1.221 RESID 43 (Q): ----- 0.173 ----- -0.247 0.011 ----- RESID 44 (Y): 1.574 0.277 ----- 2.136 -0.188 -0.468 RESID 45 (E): 4.032 -0.269 ----- 1.570 0.933 -0.184 RESID 46 (S): -0.420 -0.198 ----- 1.094 ----- 0.703 RESID 47 (K): 1.594 -0.027 ----- 1.287 0.819 -0.012 RESID 48 (L): 3.021 -0.093 ----- 3.466 -1.602 0.425 RESID 49 (L): 0.674 -0.520 ----- 1.676 -0.822 1.119 RESID 50 (L): 0.865 0.093 ----- -0.061 0.148 -0.049 RESID 51 (N): 0.544 0.022 ----- 0.877 2.142 -0.371 RESID 52 (G): 0.549 ----- ----- -0.275 ----- -0.044 RESID 53 (F): 4.740 0.045 ----- 0.497 -1.637 0.655 RESID 54 (D): -2.723 0.061 ----- -1.491 0.991 -0.525 RESID 55 (D): 0.985 0.310 ----- ----- 0.037 -0.142 RESID 56 (V): ----- -0.229 ----- 0.709 -0.002 0.619 RESID 57 (H): 6.913 -0.468 ----- ----- 0.296 0.244 RESID 58 (F): 3.492 -0.407 ----- 3.140 -0.471 0.026 RESID 59 (L): 0.380 -0.062 ----- -0.356 0.208 0.289 RESID 60 (G): 2.998 ----- ----- 0.450 ----- -0.658 RESID 61 (S): 2.187 0.647 ----- -0.599 1.402 -0.105 RESID 62 (N): ----- 0.244 ----- -0.267 -0.427 ----- RESID 63 (V): -1.524 0.301 ----- -1.833 0.602 -0.641 RESID 64 (M): 10.210 0.260 ----- -0.684 4.863 -0.071 RESID 65 (E): 5.282 0.212 ----- -1.191 0.836 1.031 RESID 66 (E): 4.523 -0.287 ----- 0.651 -0.348 0.494 RESID 67 (Q): 1.530 -0.290 ----- -0.668 1.142 0.515 RESID 68 (D): 1.520 -0.044 ----- 0.456 0.790 -1.099 RESID 69 (L): -1.812 0.153 ----- -0.387 0.059 -0.444 RESID 70 (R): 3.557 -0.167 ----- 0.881 -0.040 0.139 RESID 71 (D): 3.211 -0.000 ----- 0.721 -0.279 0.253 RESID 72 (I): 2.196 0.170 ----- -0.322 -0.330 -0.271 RESID 73 (G): 1.595 ----- ----- 1.399 ----- 0.329 RESID 74 (I): -1.837 0.733 ----- -0.773 -2.103 0.197 RESID 75 (S): ----- -0.773 ----- 2.198 -0.712 ----- RESID 76 (D): 5.091 -0.133 ----- 1.179 -1.400 0.345 RESID 77 (P): ----- -0.271 ----- 0.217 2.367 ----- RESID 78 (Q): 4.741 0.012 ----- 0.846 0.079 -0.708 RESID 79 (H): 6.385 -0.290 ----- 0.717 0.710 0.266 RESID 80 (R): -2.422 -0.365 ----- 1.915 1.333 -0.315 RESID 81 (R): -0.254 -0.231 ----- 1.273 0.091 -0.379 RESID 82 (K): 1.874 -0.032 ----- -0.310 1.179 0.094 RESID 83 (L): 2.022 -0.183 ----- 0.574 0.629 0.556 RESID 84 (L): 0.990 -0.085 ----- 0.818 0.467 0.373 RESID 85 (Q): 0.375 -0.055 ----- 0.066 -0.114 0.321 RESID 86 (A): 3.473 -0.112 ----- 1.030 0.639 -0.018 RESID 87 (A): 4.718 -0.297 ----- 1.273 -1.226 1.043 RESID 88 (R): 1.245 -0.084 ----- 0.703 -0.082 0.281 RESID 89 (S): 1.071 0.198 ----- -0.316 0.794 -0.092 RESID 90 (L): 3.920 0.198 ----- -0.946 -0.542 0.129 RESID 91 (P): ----- 0.027 ----- -1.205 0.753 ----- RESID 92 (K): 6.726 -0.208 ----- 1.787 2.328 0.530 RESID 93 (V): 0.828 0.335 ----- -0.064 0.479 0.789 RESID 94 (K): -0.225 0.306 ----- -1.784 0.742 -0.127 RESID 95 (A): 7.478 0.210 ----- 0.615 1.136 0.534 RESID 96 (L): 4.174 0.169 ----- 0.889 -0.101 0.053 RESID 97 (G): 3.792 ----- ----- -0.355 ----- 0.077 RESID 98 (Y): 1.752 -0.002 ----- -0.823 -0.102 -0.182 RESID 99 (D): 2.613 -0.129 ----- 2.235 -1.966 0.498 RESID 100 (G): 2.012 ----- ----- 0.270 ----- -0.807 DATA CS_STAT_INFO N RMS: 3.782 ppm Count: 70 Average Difference: -2.761 +/- 2.604 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 84 Average Difference: 0.003 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 74 Average Difference: -0.481 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 68 Average Difference: -0.276 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 71 Average Difference: -0.101 +/- 0.463 ppm