For BMRB entry 19286: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 124.510 -2.990 RESID 4 (M): H 8.450 8.450 7.980 0.470 RESID 5 (T): N 115.270 115.270 112.047 3.223 RESID 5 (T): H 8.090 8.090 8.049 0.041 RESID 6 (E): N 123.580 123.580 121.742 1.838 RESID 6 (E): H 8.430 8.430 8.460 -0.030 RESID 7 (R): N 120.850 120.850 121.265 -0.415 RESID 7 (R): H 8.030 8.030 7.886 0.144 RESID 8 (R): N 125.410 125.410 120.358 5.052 RESID 8 (R): HA 4.370 4.370 4.306 0.064 RESID 8 (R): H 8.310 8.310 8.254 0.056 RESID 9 (L): N 130.330 130.330 121.536 8.794 RESID 9 (L): HA 4.610 4.610 4.475 0.135 RESID 9 (L): H 11.100 11.100 7.868 3.232 RESID 10 (R): N 121.420 121.420 124.150 -2.730 RESID 10 (R): HA 5.010 5.010 4.472 0.538 RESID 10 (R): CA 55.940 55.940 53.386 2.554 RESID 10 (R): H 9.620 9.620 8.181 1.439 RESID 11 (V): N 125.110 125.110 118.218 6.892 RESID 11 (V): HA 4.970 4.970 4.831 0.139 RESID 11 (V): H 9.210 9.210 8.259 0.951 RESID 12 (L): N 130.050 130.050 128.243 1.807 RESID 12 (L): HA 4.780 4.780 4.900 -0.120 RESID 12 (L): H 8.260 8.260 8.983 -0.723 RESID 13 (V): N 128.060 128.060 125.004 3.056 RESID 13 (V): HA 4.610 4.610 4.406 0.204 RESID 13 (V): H 8.330 8.330 7.976 0.354 RESID 14 (V): N 128.470 128.470 120.933 7.537 RESID 14 (V): HA 4.700 4.700 4.646 0.054 RESID 14 (V): H 8.840 8.840 8.939 -0.099 RESID 15 (E): N 124.840 124.840 119.316 5.524 RESID 15 (E): HA 4.620 4.620 4.651 -0.030 RESID 15 (E): H 7.950 7.950 7.923 0.027 RESID 16 (D): N 125.840 125.840 120.431 5.409 RESID 16 (D): HA 4.540 4.540 4.261 0.279 RESID 16 (D): H 9.360 9.360 8.847 0.513 RESID 17 (E): HA 4.290 4.290 4.248 0.042 RESID 17 (E): CA 55.540 55.540 56.228 -0.688 RESID 18 (S): N 124.990 124.990 112.903 12.087 RESID 18 (S): HA 4.610 4.610 4.340 0.270 RESID 18 (S): H 8.820 8.820 8.648 0.172 RESID 19 (M): N 119.940 119.940 121.884 -1.944 RESID 19 (M): H 9.030 9.030 8.412 0.618 RESID 20 (I): N 118.700 118.700 116.320 2.380 RESID 20 (I): H 7.200 7.200 7.622 -0.422 RESID 21 (A): N 123.500 123.500 123.958 -0.458 RESID 21 (A): CB 18.860 18.860 18.246 0.614 RESID 21 (A): H 8.370 8.370 8.041 0.329 RESID 22 (M): N 115.790 115.790 119.343 -3.553 RESID 22 (M): HA 4.160 4.160 4.232 -0.072 RESID 22 (M): CA 58.440 58.440 58.412 0.028 RESID 22 (M): H 8.090 8.090 8.262 -0.172 RESID 23 (L): N 120.400 120.400 118.644 1.756 RESID 23 (L): H 7.490 7.490 7.875 -0.385 RESID 24 (I): N 120.840 120.840 119.658 1.182 RESID 24 (I): HA 3.520 3.520 4.199 -0.679 RESID 24 (I): CA 67.190 67.190 62.621 4.569 RESID 24 (I): CB 38.440 38.440 39.791 -1.351 RESID 24 (I): H 8.630 8.630 8.587 0.043 RESID 25 (E): N 119.380 119.380 119.621 -0.241 RESID 25 (E): H 8.550 8.550 7.758 0.792 RESID 26 (D): N 119.700 119.700 116.615 3.085 RESID 26 (D): H 8.890 8.890 7.814 1.076 RESID 27 (T): N 117.460 117.460 113.454 4.006 RESID 27 (T): HA 4.270 4.270 4.060 0.210 RESID 27 (T): CA 68.890 68.890 65.338 3.552 RESID 27 (T): H 8.100 8.100 7.969 0.131 RESID 28 (L): N 120.440 120.440 121.899 -1.459 RESID 28 (L): HA 3.920 3.920 4.278 -0.358 RESID 28 (L): CA 58.440 58.440 57.346 1.094 RESID 28 (L): H 8.610 8.610 8.208 0.402 RESID 29 (C): N 116.920 116.920 117.929 -1.009 RESID 29 (C): H 8.180 8.180 8.006 0.174 RESID 30 (E): N 122.820 122.820 120.627 2.193 RESID 30 (E): HA 4.160 4.160 4.217 -0.057 RESID 30 (E): CA 59.690 59.690 58.386 1.304 RESID 30 (E): H 8.060 8.060 7.647 0.413 RESID 31 (L): N 116.980 116.980 118.364 -1.384 RESID 31 (L): H 7.660 7.660 8.120 -0.460 RESID 32 (G): N 105.410 105.410 104.285 1.125 RESID 32 (G): H 7.600 7.600 7.959 -0.359 RESID 33 (H): N 119.380 119.380 117.682 1.698 RESID 33 (H): HA 5.130 5.130 4.322 0.808 RESID 33 (H): CA 56.350 56.350 57.569 -1.218 RESID 33 (H): CB 33.470 33.470 30.047 3.422 RESID 33 (H): H 7.780 7.780 7.666 0.114 RESID 34 (E): N 117.930 117.930 121.212 -3.282 RESID 34 (E): H 8.870 8.870 8.292 0.578 RESID 35 (V): N 125.860 125.860 117.499 8.361 RESID 35 (V): HA 4.710 4.710 4.246 0.464 RESID 35 (V): H 8.870 8.870 8.115 0.755 RESID 36 (A): N 132.950 132.950 130.561 2.389 RESID 36 (A): HA 4.200 4.200 5.005 -0.805 RESID 36 (A): CB 23.860 23.860 20.999 2.861 RESID 36 (A): H 9.110 9.110 8.210 0.900 RESID 37 (A): N 115.420 115.420 120.796 -5.376 RESID 37 (A): H 7.480 7.480 8.064 -0.584 RESID 38 (T): N 112.980 112.980 118.072 -5.092 RESID 38 (T): H 8.170 8.170 8.600 -0.430 RESID 39 (A): CB 22.610 22.610 19.074 3.536 RESID 40 (S): N 113.630 113.630 115.576 -1.946 RESID 40 (S): HA 4.450 4.450 4.399 0.051 RESID 40 (S): CA 57.480 57.480 59.059 -1.579 RESID 40 (S): H 8.980 8.980 8.630 0.350 RESID 41 (R): N 117.890 117.890 127.808 -9.918 RESID 41 (R): CB 34.110 34.110 32.487 1.623 RESID 41 (R): H 7.340 7.340 8.701 -1.361 RESID 42 (M): N 123.460 123.460 125.217 -1.757 RESID 42 (M): HA 4.040 4.040 3.545 0.495 RESID 42 (M): H 9.340 9.340 8.801 0.539 RESID 43 (Q): N 117.010 117.010 119.821 -2.811 RESID 43 (Q): H 8.940 8.940 8.303 0.637 RESID 44 (E): N 117.430 117.430 119.048 -1.618 RESID 44 (E): CB 26.690 26.690 29.429 -2.739 RESID 44 (E): H 7.160 7.160 8.507 -1.347 RESID 45 (A): N 121.060 121.060 122.096 -1.036 RESID 45 (A): HA 3.680 3.680 4.035 -0.355 RESID 45 (A): CA 55.940 55.940 55.034 0.906 RESID 45 (A): CB 20.940 20.940 18.506 2.434 RESID 45 (A): H 8.220 8.220 8.697 -0.477 RESID 46 (L): N 116.750 116.750 117.951 -1.201 RESID 46 (L): H 8.350 8.350 7.524 0.826 RESID 47 (D): N 117.760 117.760 119.984 -2.224 RESID 47 (D): H 7.400 7.400 7.849 -0.449 RESID 48 (I): N 118.660 118.660 116.572 2.088 RESID 48 (I): H 8.220 8.220 7.462 0.758 RESID 49 (A): N 123.150 123.150 123.314 -0.164 RESID 49 (A): HA 4.040 4.040 3.985 0.055 RESID 49 (A): CA 55.940 55.940 53.786 2.154 RESID 49 (A): CB 18.120 18.120 18.980 -0.860 RESID 49 (A): H 8.610 8.610 7.164 1.446 RESID 50 (R): N 113.110 113.110 118.339 -5.229 RESID 50 (R): CB 26.570 26.570 30.091 -3.521 RESID 50 (R): H 7.440 7.440 8.356 -0.916 RESID 51 (K): N 114.910 114.910 117.723 -2.813 RESID 51 (K): H 7.550 7.550 7.600 -0.050 RESID 52 (G): N 108.150 108.150 106.860 1.290 RESID 52 (G): H 8.920 8.920 8.240 0.680 RESID 53 (Q): N 120.450 120.450 119.014 1.436 RESID 53 (Q): H 8.320 8.320 7.806 0.514 RESID 54 (F): N 119.090 119.090 118.484 0.606 RESID 54 (F): H 7.180 7.180 7.834 -0.654 RESID 55 (D): N 117.290 117.290 118.457 -1.167 RESID 55 (D): H 9.330 9.330 8.109 1.221 RESID 56 (I): N 109.550 109.550 117.442 -7.892 RESID 56 (I): HA 5.220 5.220 4.505 0.715 RESID 56 (I): CA 59.690 59.690 60.570 -0.880 RESID 56 (I): H 7.690 7.690 8.003 -0.313 RESID 57 (A): N 122.390 122.390 125.691 -3.301 RESID 57 (A): HA 5.480 5.480 5.577 -0.097 RESID 57 (A): CA 50.940 50.940 51.431 -0.491 RESID 57 (A): H 8.000 8.000 8.612 -0.612 RESID 59 (I): N 122.950 122.950 129.559 -6.609 RESID 59 (I): HA 4.990 4.990 4.374 0.616 RESID 59 (I): CA 57.190 57.190 59.910 -2.720 RESID 59 (I): H 8.930 8.930 7.909 1.021 RESID 60 (D): N 127.320 127.320 123.046 4.274 RESID 60 (D): HA 5.100 5.100 4.299 0.801 RESID 60 (D): CA 55.100 55.100 53.688 1.412 RESID 60 (D): H 8.360 8.360 7.506 0.854 RESID 61 (V): N 121.040 121.040 118.803 2.237 RESID 61 (V): HA 3.700 3.700 3.788 -0.088 RESID 61 (V): CA 64.630 64.630 63.687 0.943 RESID 61 (V): CB 31.590 31.590 31.352 0.238 RESID 61 (V): H 8.540 8.540 8.632 -0.092 RESID 63 (L): N 121.830 121.830 120.683 1.147 RESID 63 (L): HA 4.400 4.400 4.579 -0.179 RESID 63 (L): CA 52.810 52.810 54.278 -1.468 RESID 63 (L): H 8.960 8.960 7.638 1.322 RESID 64 (D): N 128.450 128.450 118.956 9.494 RESID 64 (D): HA 4.290 4.290 4.368 -0.078 RESID 64 (D): CA 55.940 55.940 55.543 0.397 RESID 64 (D): CB 40.390 40.390 40.439 -0.049 RESID 64 (D): H 9.840 9.840 8.750 1.090 RESID 65 (G): N 133.580 133.580 104.363 29.217 RESID 65 (G): H 8.400 8.400 7.593 0.807 RESID 66 (E): N 121.110 121.110 119.766 1.344 RESID 66 (E): HA 4.920 4.920 4.192 0.728 RESID 66 (E): CA 53.100 53.100 56.134 -3.034 RESID 66 (E): H 7.790 7.790 8.324 -0.534 RESID 69 (Y): N 120.020 120.020 118.168 1.852 RESID 69 (Y): HA 4.410 4.410 4.117 0.293 RESID 69 (Y): CA 60.970 60.970 57.904 3.066 RESID 69 (Y): H 6.480 6.480 7.311 -0.831 RESID 71 (V): N 115.000 115.000 118.514 -3.514 RESID 71 (V): H 7.640 7.640 7.731 -0.091 RESID 72 (A): N 122.000 122.000 123.714 -1.714 RESID 72 (A): CB 20.110 20.110 19.033 1.077 RESID 72 (A): H 6.890 6.890 7.588 -0.698 RESID 73 (D): N 116.020 116.020 118.939 -2.919 RESID 73 (D): H 8.610 8.610 7.559 1.051 RESID 74 (I): N 120.950 120.950 119.340 1.610 RESID 74 (I): H 7.060 7.060 7.330 -0.270 RESID 75 (L): N 119.760 119.760 118.873 0.887 RESID 75 (L): H 7.460 7.460 7.449 0.011 RESID 76 (A): N 121.160 121.160 120.720 0.440 RESID 76 (A): H 8.910 8.910 7.740 1.170 RESID 77 (E): N 120.340 120.340 118.773 1.567 RESID 77 (E): H 7.800 7.800 7.974 -0.174 RESID 78 (R): N 116.210 116.210 115.364 0.846 RESID 78 (R): H 7.740 7.740 7.384 0.356 RESID 79 (N): N 116.230 116.230 118.737 -2.507 RESID 79 (N): H 8.030 8.030 7.795 0.235 RESID 80 (V): N 121.200 121.200 117.431 3.769 RESID 80 (V): H 8.200 8.200 7.707 0.493 RESID 82 (F): N 113.440 113.440 119.046 -5.606 RESID 82 (F): HA 5.690 5.690 5.016 0.674 RESID 82 (F): CA 55.480 55.480 56.494 -1.014 RESID 82 (F): CB 43.610 43.610 40.018 3.592 RESID 82 (F): H 7.310 7.310 7.715 -0.405 RESID 83 (I): N 115.230 115.230 117.795 -2.565 RESID 83 (I): HA 4.260 4.260 3.660 0.600 RESID 83 (I): CA 59.690 59.690 60.477 -0.787 RESID 83 (I): H 7.880 7.880 8.288 -0.408 RESID 84 (F): N 122.680 122.680 122.503 0.177 RESID 84 (F): HA 6.190 6.190 5.021 1.169 RESID 84 (F): CA 55.470 55.470 57.205 -1.735 RESID 84 (F): H 8.360 8.360 8.623 -0.263 RESID 85 (A): N 123.760 123.760 123.107 0.653 RESID 85 (A): HA 5.540 5.540 5.143 0.397 RESID 85 (A): CA 50.940 50.940 52.196 -1.256 RESID 85 (A): H 8.570 8.570 7.884 0.686 RESID 86 (T): N 114.260 114.260 115.070 -0.810 RESID 86 (T): HA 4.290 4.290 4.638 -0.348 RESID 86 (T): CA 56.720 56.720 59.860 -3.140 RESID 86 (T): CB 69.610 69.610 71.984 -2.373 RESID 86 (T): H 8.640 8.640 8.482 0.158 RESID 87 (G): N 112.830 112.830 107.238 5.592 RESID 87 (G): H 8.590 8.590 8.727 -0.137 RESID 89 (G): N 111.750 111.750 107.938 3.812 RESID 89 (G): H 8.300 8.300 8.195 0.105 RESID 90 (S): CA 57.970 57.970 58.938 -0.968 RESID 90 (S): H 4.990 4.990 8.332 -3.342 RESID 91 (K): N 122.950 122.950 121.943 1.007 RESID 91 (K): H 8.180 8.180 8.121 0.059 RESID 92 (G): N 109.390 109.390 108.285 1.105 RESID 92 (G): H 8.320 8.320 8.140 0.180 RESID 93 (L): N 121.760 121.760 119.699 2.061 RESID 93 (L): CB 42.970 42.970 42.007 0.963 RESID 93 (L): H 7.910 7.910 7.709 0.201 RESID 94 (D): N 122.710 122.710 122.600 0.110 RESID 94 (D): H 7.650 7.650 8.737 -1.087 RESID 95 (T): N 117.650 117.650 115.878 1.772 RESID 95 (T): H 8.210 8.210 7.716 0.494 RESID 96 (R): N 122.360 122.360 121.630 0.730 RESID 96 (R): H 8.700 8.700 8.630 0.070 RESID 97 (Y): N 117.080 117.080 118.628 -1.548 RESID 97 (Y): CB 39.220 39.220 39.353 -0.133 RESID 97 (Y): H 8.000 8.000 7.260 0.740 RESID 98 (S): N 114.730 114.730 109.317 5.413 RESID 98 (S): H 7.580 7.580 8.613 -1.033 RESID 99 (N): N 117.230 117.230 115.502 1.728 RESID 99 (N): H 8.600 8.600 8.723 -0.123 RESID 100 (I): N 124.250 124.250 110.868 13.382 RESID 100 (I): H 7.520 7.520 7.797 -0.277 RESID 102 (L): N 121.060 121.060 115.407 5.653 RESID 102 (L): H 7.870 7.870 7.531 0.339 RESID 103 (L): N 126.970 126.970 118.799 8.171 RESID 103 (L): HA 4.620 4.620 4.575 0.045 RESID 103 (L): CA 54.690 54.690 55.145 -0.455 RESID 103 (L): H 9.080 9.080 8.013 1.067 RESID 104 (T): N 118.430 118.430 113.480 4.950 RESID 104 (T): HA 4.760 4.760 4.510 0.250 RESID 104 (T): CA 63.440 63.440 60.944 2.495 RESID 104 (T): H 8.430 8.430 8.261 0.169 RESID 105 (K): N 122.030 122.030 120.737 1.293 RESID 105 (K): HA 4.290 4.290 3.762 0.528 RESID 105 (K): CA 54.690 54.690 57.110 -2.420 RESID 105 (K): H 8.170 8.170 7.674 0.496 RESID 107 (F): N 118.490 118.490 117.137 1.353 RESID 107 (F): H 7.470 7.470 7.695 -0.225 RESID 109 (D): N 124.810 124.810 118.105 6.705 RESID 109 (D): HA 4.710 4.710 4.657 0.053 RESID 109 (D): H 9.130 9.130 8.391 0.739 RESID 110 (S): HA 4.270 4.270 4.228 0.042 RESID 110 (S): CA 59.690 59.690 60.366 -0.676 RESID 111 (E): N 123.780 123.780 120.865 2.915 RESID 111 (E): HA 4.060 4.060 3.938 0.122 RESID 111 (E): CA 58.440 58.440 60.153 -1.713 RESID 111 (E): H 7.410 7.410 8.517 -1.107 RESID 112 (L): N 120.180 120.180 115.690 4.490 RESID 112 (L): HA 3.900 3.900 3.929 -0.029 RESID 112 (L): CA 58.440 58.440 58.041 0.399 RESID 112 (L): H 7.670 7.670 7.911 -0.241 RESID 113 (E): N 118.380 118.380 120.415 -2.035 RESID 113 (E): HA 3.730 3.730 3.781 -0.051 RESID 113 (E): CA 60.940 60.940 59.423 1.517 RESID 113 (E): H 8.530 8.530 8.178 0.352 RESID 114 (A): N 117.790 117.790 119.410 -1.620 RESID 114 (A): HA 4.140 4.140 4.106 0.034 RESID 114 (A): CA 55.540 55.540 54.611 0.930 RESID 114 (A): CB 18.440 18.440 18.875 -0.435 RESID 114 (A): H 7.480 7.480 7.741 -0.261 RESID 115 (V): N 116.000 116.000 114.844 1.156 RESID 115 (V): HA 4.030 4.030 4.125 -0.095 RESID 115 (V): CA 65.940 65.940 64.266 1.674 RESID 115 (V): H 7.540 7.540 7.508 0.032 RESID 116 (L): HA 4.280 4.280 4.249 0.031 RESID 116 (L): CA 57.570 57.570 57.801 -0.231 RESID 117 (V): N 119.140 119.140 115.738 3.402 RESID 117 (V): H 8.200 8.200 8.199 0.001 RESID 120 (S): N 115.730 115.730 112.867 2.863 RESID 120 (S): H 7.780 7.780 8.460 -0.680 RESID 121 (K): N 120.870 120.870 119.007 1.863 RESID 121 (K): H 7.540 7.540 8.065 -0.525 RESID 122 (E): N 120.160 120.160 118.529 1.631 RESID 122 (E): H 8.140 8.140 8.263 -0.123 N HA C CA CB H RESID 5 (T): 3.223 ----- ----- ----- ----- 0.041 RESID 6 (E): 1.838 ----- ----- ----- ----- -0.030 RESID 7 (R): -0.415 ----- ----- ----- ----- 0.144 RESID 8 (R): 5.052 0.064 ----- ----- ----- 0.056 RESID 9 (L): 8.794 0.135 ----- ----- ----- 3.232 RESID 10 (R): -2.730 0.538 ----- 2.554 ----- 1.439 RESID 11 (V): 6.892 0.139 ----- ----- ----- 0.951 RESID 12 (L): 1.807 -0.120 ----- ----- ----- -0.723 RESID 13 (V): 3.056 0.204 ----- ----- ----- 0.354 RESID 14 (V): 7.537 0.054 ----- ----- ----- -0.099 RESID 15 (E): 5.524 -0.030 ----- ----- ----- 0.027 RESID 16 (D): 5.409 0.279 ----- ----- ----- 0.513 RESID 17 (E): ----- 0.042 ----- -0.688 ----- ----- RESID 18 (S): 12.087 0.270 ----- ----- ----- 0.172 RESID 19 (M): -1.944 ----- ----- ----- ----- 0.618 RESID 20 (I): 2.380 ----- ----- ----- ----- -0.422 RESID 21 (A): -0.458 ----- ----- ----- 0.614 0.329 RESID 22 (M): -3.553 -0.072 ----- 0.028 ----- -0.172 RESID 23 (L): 1.756 ----- ----- ----- ----- -0.385 RESID 24 (I): 1.182 -0.679 ----- 4.569 -1.351 0.043 RESID 25 (E): -0.241 ----- ----- ----- ----- 0.792 RESID 26 (D): 3.085 ----- ----- ----- ----- 1.076 RESID 27 (T): 4.006 0.210 ----- 3.552 ----- 0.131 RESID 28 (L): -1.459 -0.358 ----- 1.094 ----- 0.402 RESID 29 (C): -1.009 ----- ----- ----- ----- 0.174 RESID 30 (E): 2.193 -0.057 ----- 1.304 ----- 0.413 RESID 31 (L): -1.384 ----- ----- ----- ----- -0.460 RESID 32 (G): 1.125 ----- ----- ----- ----- -0.359 RESID 33 (H): 1.698 0.808 ----- -1.218 3.422 0.114 RESID 34 (E): -3.282 ----- ----- ----- ----- 0.578 RESID 35 (V): 8.361 0.464 ----- ----- ----- 0.755 RESID 36 (A): 2.389 -0.805 ----- ----- 2.861 0.900 RESID 37 (A): -5.376 ----- ----- ----- ----- -0.584 RESID 38 (T): -5.092 ----- ----- ----- ----- -0.430 RESID 39 (A): ----- ----- ----- ----- 3.536 ----- RESID 40 (S): -1.946 0.051 ----- -1.579 ----- 0.350 RESID 41 (R): -9.918 ----- ----- ----- 1.623 -1.361 RESID 42 (M): -1.757 0.495 ----- ----- ----- 0.539 RESID 43 (Q): -2.811 ----- ----- ----- ----- 0.637 RESID 44 (E): -1.618 ----- ----- ----- -2.739 -1.347 RESID 45 (A): -1.036 -0.355 ----- 0.906 2.434 -0.477 RESID 46 (L): -1.201 ----- ----- ----- ----- 0.826 RESID 47 (D): -2.224 ----- ----- ----- ----- -0.449 RESID 48 (I): 2.088 ----- ----- ----- ----- 0.758 RESID 49 (A): -0.164 0.055 ----- 2.154 -0.860 1.446 RESID 50 (R): -5.229 ----- ----- ----- -3.521 -0.916 RESID 51 (K): -2.813 ----- ----- ----- ----- -0.050 RESID 52 (G): 1.290 ----- ----- ----- ----- 0.680 RESID 53 (Q): 1.436 ----- ----- ----- ----- 0.514 RESID 54 (F): 0.606 ----- ----- ----- ----- -0.654 RESID 55 (D): -1.167 ----- ----- ----- ----- 1.221 RESID 56 (I): -7.892 0.715 ----- -0.880 ----- -0.313 RESID 57 (A): -3.301 -0.097 ----- -0.491 ----- -0.612 RESID 59 (I): -6.609 0.616 ----- -2.720 ----- 1.021 RESID 60 (D): 4.274 0.801 ----- 1.412 ----- 0.854 RESID 61 (V): 2.237 -0.088 ----- 0.943 0.238 -0.092 RESID 63 (L): 1.147 -0.179 ----- -1.468 ----- 1.322 RESID 64 (D): 9.494 -0.078 ----- 0.397 -0.049 1.090 RESID 65 (G): 29.217 ----- ----- ----- ----- 0.807 RESID 66 (E): 1.344 0.728 ----- -3.034 ----- -0.534 RESID 69 (Y): 1.852 0.293 ----- 3.066 ----- -0.831 RESID 71 (V): -3.514 ----- ----- ----- ----- -0.091 RESID 72 (A): -1.714 ----- ----- ----- 1.077 -0.698 RESID 73 (D): -2.919 ----- ----- ----- ----- 1.051 RESID 74 (I): 1.610 ----- ----- ----- ----- -0.270 RESID 75 (L): 0.887 ----- ----- ----- ----- 0.011 RESID 76 (A): 0.440 ----- ----- ----- ----- 1.170 RESID 77 (E): 1.567 ----- ----- ----- ----- -0.174 RESID 78 (R): 0.846 ----- ----- ----- ----- 0.356 RESID 79 (N): -2.507 ----- ----- ----- ----- 0.235 RESID 80 (V): 3.769 ----- ----- ----- ----- 0.493 RESID 82 (F): -5.606 0.674 ----- -1.014 3.592 -0.405 RESID 83 (I): -2.565 0.600 ----- -0.787 ----- -0.408 RESID 84 (F): 0.177 1.169 ----- -1.735 ----- -0.263 RESID 85 (A): 0.653 0.397 ----- -1.256 ----- 0.686 RESID 86 (T): -0.810 -0.348 ----- -3.140 -2.373 0.158 RESID 87 (G): 5.592 ----- ----- ----- ----- -0.137 RESID 89 (G): 3.812 ----- ----- ----- ----- 0.105 RESID 90 (S): ----- ----- ----- -0.968 ----- -3.342 RESID 91 (K): 1.007 ----- ----- ----- ----- 0.059 RESID 92 (G): 1.105 ----- ----- ----- ----- 0.180 RESID 93 (L): 2.061 ----- ----- ----- 0.963 0.201 RESID 94 (D): 0.110 ----- ----- ----- ----- -1.087 RESID 95 (T): 1.772 ----- ----- ----- ----- 0.494 RESID 96 (R): 0.730 ----- ----- ----- ----- 0.070 RESID 97 (Y): -1.548 ----- ----- ----- -0.133 0.740 RESID 98 (S): 5.413 ----- ----- ----- ----- -1.033 RESID 99 (N): 1.728 ----- ----- ----- ----- -0.123 RESID 100 (I): 13.382 ----- ----- ----- ----- -0.277 RESID 102 (L): 5.653 ----- ----- ----- ----- 0.339 RESID 103 (L): 8.171 0.045 ----- -0.455 ----- 1.067 RESID 104 (T): 4.950 0.250 ----- 2.495 ----- 0.169 RESID 105 (K): 1.293 0.528 ----- -2.420 ----- 0.496 RESID 107 (F): 1.353 ----- ----- ----- ----- -0.225 RESID 109 (D): 6.705 0.053 ----- ----- ----- 0.739 RESID 110 (S): ----- 0.042 ----- -0.676 ----- ----- RESID 111 (E): 2.915 0.122 ----- -1.713 ----- -1.107 RESID 112 (L): 4.490 -0.029 ----- 0.399 ----- -0.241 RESID 113 (E): -2.035 -0.051 ----- 1.517 ----- 0.352 RESID 114 (A): -1.620 0.034 ----- 0.930 -0.435 -0.261 RESID 115 (V): 1.156 -0.095 ----- 1.674 ----- 0.032 RESID 116 (L): ----- 0.031 ----- -0.231 ----- ----- RESID 117 (V): 3.402 ----- ----- ----- ----- 0.001 RESID 120 (S): 2.863 ----- ----- ----- ----- -0.680 RESID 121 (K): 1.863 ----- ----- ----- ----- -0.525 RESID 122 (E): 1.631 ----- ----- ----- ----- -0.123 DATA CS_STAT_INFO N RMS: 4.967 ppm Count: 102 Average Difference: -1.304 +/- 4.817 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 50 Average Difference: -0.154 +/- 0.382 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: 1.855 ppm Count: 36 Average Difference: -0.070 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 2.169 ppm Count: 18 Average Difference: -0.494 +/- 2.173 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 103 Average Difference: -0.119 +/- 0.770 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 121.385 0.135 RESID 4 (M): H 8.450 8.450 8.456 -0.006 RESID 5 (T): N 115.270 115.270 117.183 -1.913 RESID 5 (T): H 8.090 8.090 8.320 -0.230 RESID 6 (E): N 123.580 123.580 118.859 4.721 RESID 6 (E): H 8.430 8.430 8.769 -0.339 RESID 7 (R): N 120.850 120.850 115.103 5.747 RESID 7 (R): H 8.030 8.030 7.874 0.156 RESID 8 (R): N 125.410 125.410 121.378 4.032 RESID 8 (R): HA 4.370 4.370 4.315 0.055 RESID 8 (R): H 8.310 8.310 8.122 0.188 RESID 9 (L): N 130.330 130.330 117.836 12.494 RESID 9 (L): HA 4.610 4.610 4.442 0.168 RESID 9 (L): H 11.100 11.100 7.987 3.113 RESID 10 (R): N 121.420 121.420 114.117 7.303 RESID 10 (R): HA 5.010 5.010 4.185 0.825 RESID 10 (R): CA 55.940 55.940 53.648 2.292 RESID 10 (R): H 9.620 9.620 7.741 1.879 RESID 11 (V): N 125.110 125.110 116.623 8.487 RESID 11 (V): HA 4.970 4.970 4.578 0.392 RESID 11 (V): H 9.210 9.210 8.368 0.842 RESID 12 (L): N 130.050 130.050 128.720 1.330 RESID 12 (L): HA 4.780 4.780 4.580 0.200 RESID 12 (L): H 8.260 8.260 8.944 -0.684 RESID 13 (V): N 128.060 128.060 124.923 3.137 RESID 13 (V): HA 4.610 4.610 4.288 0.322 RESID 13 (V): H 8.330 8.330 8.159 0.171 RESID 14 (V): N 128.470 128.470 120.710 7.760 RESID 14 (V): HA 4.700 4.700 4.703 -0.003 RESID 14 (V): H 8.840 8.840 8.956 -0.116 RESID 15 (E): N 124.840 124.840 124.947 -0.107 RESID 15 (E): HA 4.620 4.620 4.629 -0.009 RESID 15 (E): H 7.950 7.950 8.447 -0.497 RESID 16 (D): N 125.840 125.840 124.243 1.597 RESID 16 (D): HA 4.540 4.540 4.398 0.142 RESID 16 (D): H 9.360 9.360 8.710 0.650 RESID 17 (E): HA 4.290 4.290 4.334 -0.044 RESID 17 (E): CA 55.540 55.540 55.531 0.009 RESID 18 (S): N 124.990 124.990 115.271 9.719 RESID 18 (S): HA 4.610 4.610 4.376 0.234 RESID 18 (S): H 8.820 8.820 8.896 -0.076 RESID 19 (M): N 119.940 119.940 120.426 -0.486 RESID 19 (M): H 9.030 9.030 8.012 1.018 RESID 20 (I): N 118.700 118.700 116.870 1.830 RESID 20 (I): H 7.200 7.200 7.485 -0.285 RESID 21 (A): N 123.500 123.500 124.685 -1.185 RESID 21 (A): CB 18.860 18.860 18.900 -0.040 RESID 21 (A): H 8.370 8.370 7.849 0.521 RESID 22 (M): N 115.790 115.790 120.275 -4.485 RESID 22 (M): HA 4.160 4.160 4.221 -0.061 RESID 22 (M): CA 58.440 58.440 58.386 0.053 RESID 22 (M): H 8.090 8.090 7.796 0.294 RESID 23 (L): N 120.400 120.400 118.667 1.733 RESID 23 (L): H 7.490 7.490 7.845 -0.355 RESID 24 (I): N 120.840 120.840 120.452 0.388 RESID 24 (I): HA 3.520 3.520 4.367 -0.847 RESID 24 (I): CA 67.190 67.190 62.513 4.677 RESID 24 (I): CB 38.440 38.440 40.117 -1.677 RESID 24 (I): H 8.630 8.630 8.615 0.015 RESID 25 (E): N 119.380 119.380 119.804 -0.424 RESID 25 (E): H 8.550 8.550 7.768 0.782 RESID 26 (D): N 119.700 119.700 116.906 2.794 RESID 26 (D): H 8.890 8.890 7.802 1.088 RESID 27 (T): N 117.460 117.460 115.423 2.037 RESID 27 (T): HA 4.270 4.270 4.053 0.217 RESID 27 (T): CA 68.890 68.890 65.573 3.317 RESID 27 (T): H 8.100 8.100 7.208 0.892 RESID 28 (L): N 120.440 120.440 123.285 -2.845 RESID 28 (L): HA 3.920 3.920 4.089 -0.169 RESID 28 (L): CA 58.440 58.440 57.878 0.562 RESID 28 (L): H 8.610 8.610 8.162 0.448 RESID 29 (C): N 116.920 116.920 117.742 -0.822 RESID 29 (C): H 8.180 8.180 7.727 0.453 RESID 30 (E): N 122.820 122.820 119.867 2.953 RESID 30 (E): HA 4.160 4.160 4.210 -0.050 RESID 30 (E): CA 59.690 59.690 58.378 1.312 RESID 30 (E): H 8.060 8.060 7.923 0.137 RESID 31 (L): N 116.980 116.980 118.225 -1.245 RESID 31 (L): H 7.660 7.660 7.656 0.004 RESID 32 (G): N 105.410 105.410 106.340 -0.930 RESID 32 (G): H 7.600 7.600 8.151 -0.551 RESID 33 (H): N 119.380 119.380 117.878 1.502 RESID 33 (H): HA 5.130 5.130 4.293 0.838 RESID 33 (H): CA 56.350 56.350 57.650 -1.300 RESID 33 (H): CB 33.470 33.470 30.241 3.229 RESID 33 (H): H 7.780 7.780 7.782 -0.002 RESID 34 (E): N 117.930 117.930 119.070 -1.140 RESID 34 (E): H 8.870 8.870 8.127 0.743 RESID 35 (V): N 125.860 125.860 113.705 12.155 RESID 35 (V): HA 4.710 4.710 4.319 0.391 RESID 35 (V): H 8.870 8.870 7.852 1.018 RESID 36 (A): N 132.950 132.950 128.976 3.974 RESID 36 (A): HA 4.200 4.200 4.368 -0.168 RESID 36 (A): CB 23.860 23.860 19.974 3.886 RESID 36 (A): H 9.110 9.110 8.044 1.066 RESID 37 (A): N 115.420 115.420 119.860 -4.440 RESID 37 (A): H 7.480 7.480 7.942 -0.462 RESID 38 (T): N 112.980 112.980 111.086 1.894 RESID 38 (T): H 8.170 8.170 8.060 0.110 RESID 39 (A): CB 22.610 22.610 19.105 3.505 RESID 40 (S): N 113.630 113.630 116.325 -2.695 RESID 40 (S): HA 4.450 4.450 4.430 0.020 RESID 40 (S): CA 57.480 57.480 58.576 -1.096 RESID 40 (S): H 8.980 8.980 8.348 0.632 RESID 41 (R): N 117.890 117.890 127.852 -9.962 RESID 41 (R): CB 34.110 34.110 32.551 1.559 RESID 41 (R): H 7.340 7.340 8.143 -0.803 RESID 42 (M): N 123.460 123.460 124.887 -1.427 RESID 42 (M): HA 4.040 4.040 3.392 0.648 RESID 42 (M): H 9.340 9.340 8.873 0.467 RESID 43 (Q): N 117.010 117.010 119.888 -2.878 RESID 43 (Q): H 8.940 8.940 8.254 0.686 RESID 44 (E): N 117.430 117.430 119.265 -1.835 RESID 44 (E): CB 26.690 26.690 29.262 -2.572 RESID 44 (E): H 7.160 7.160 8.648 -1.488 RESID 45 (A): N 121.060 121.060 121.899 -0.839 RESID 45 (A): HA 3.680 3.680 4.085 -0.405 RESID 45 (A): CA 55.940 55.940 55.193 0.747 RESID 45 (A): CB 20.940 20.940 18.543 2.397 RESID 45 (A): H 8.220 8.220 8.387 -0.167 RESID 46 (L): N 116.750 116.750 118.873 -2.123 RESID 46 (L): H 8.350 8.350 7.907 0.443 RESID 47 (D): N 117.760 117.760 116.833 0.927 RESID 47 (D): H 7.400 7.400 7.618 -0.218 RESID 48 (I): N 118.660 118.660 114.215 4.445 RESID 48 (I): H 8.220 8.220 7.386 0.834 RESID 49 (A): N 123.150 123.150 123.758 -0.608 RESID 49 (A): HA 4.040 4.040 3.968 0.072 RESID 49 (A): CA 55.940 55.940 53.827 2.114 RESID 49 (A): CB 18.120 18.120 18.862 -0.742 RESID 49 (A): H 8.610 8.610 7.446 1.164 RESID 50 (R): N 113.110 113.110 118.610 -5.500 RESID 50 (R): CB 26.570 26.570 29.779 -3.209 RESID 50 (R): H 7.440 7.440 7.886 -0.446 RESID 51 (K): N 114.910 114.910 117.463 -2.553 RESID 51 (K): H 7.550 7.550 7.612 -0.062 RESID 52 (G): N 108.150 108.150 106.605 1.545 RESID 52 (G): H 8.920 8.920 8.162 0.758 RESID 53 (Q): N 120.450 120.450 119.447 1.003 RESID 53 (Q): H 8.320 8.320 8.156 0.164 RESID 54 (F): N 119.090 119.090 117.193 1.897 RESID 54 (F): H 7.180 7.180 8.375 -1.195 RESID 55 (D): N 117.290 117.290 112.330 4.960 RESID 55 (D): H 9.330 9.330 6.675 2.655 RESID 56 (I): N 109.550 109.550 120.365 -10.815 RESID 56 (I): HA 5.220 5.220 4.448 0.772 RESID 56 (I): CA 59.690 59.690 60.411 -0.721 RESID 56 (I): H 7.690 7.690 7.434 0.256 RESID 57 (A): N 122.390 122.390 125.570 -3.180 RESID 57 (A): HA 5.480 5.480 5.458 0.022 RESID 57 (A): CA 50.940 50.940 51.553 -0.613 RESID 57 (A): H 8.000 8.000 8.453 -0.453 RESID 59 (I): N 122.950 122.950 128.760 -5.810 RESID 59 (I): HA 4.990 4.990 4.457 0.533 RESID 59 (I): CA 57.190 57.190 60.272 -3.082 RESID 59 (I): H 8.930 8.930 7.766 1.164 RESID 60 (D): N 127.320 127.320 124.895 2.425 RESID 60 (D): HA 5.100 5.100 4.352 0.748 RESID 60 (D): CA 55.100 55.100 54.289 0.811 RESID 60 (D): H 8.360 8.360 7.685 0.675 RESID 61 (V): N 121.040 121.040 119.850 1.190 RESID 61 (V): HA 3.700 3.700 3.981 -0.281 RESID 61 (V): CA 64.630 64.630 62.405 2.225 RESID 61 (V): CB 31.590 31.590 31.416 0.174 RESID 61 (V): H 8.540 8.540 8.106 0.434 RESID 63 (L): N 121.830 121.830 121.640 0.190 RESID 63 (L): HA 4.400 4.400 4.573 -0.173 RESID 63 (L): CA 52.810 52.810 55.056 -2.246 RESID 63 (L): H 8.960 8.960 7.768 1.192 RESID 64 (D): N 128.450 128.450 121.965 6.485 RESID 64 (D): HA 4.290 4.290 4.447 -0.157 RESID 64 (D): CA 55.940 55.940 55.633 0.307 RESID 64 (D): CB 40.390 40.390 40.575 -0.185 RESID 64 (D): H 9.840 9.840 9.010 0.830 RESID 65 (G): N 133.580 133.580 103.141 30.439 RESID 65 (G): H 8.400 8.400 7.818 0.582 RESID 66 (E): N 121.110 121.110 120.076 1.034 RESID 66 (E): HA 4.920 4.920 4.115 0.805 RESID 66 (E): CA 53.100 53.100 56.289 -3.189 RESID 66 (E): H 7.790 7.790 7.782 0.008 RESID 69 (Y): N 120.020 120.020 117.581 2.439 RESID 69 (Y): HA 4.410 4.410 4.121 0.289 RESID 69 (Y): CA 60.970 60.970 57.268 3.702 RESID 69 (Y): H 6.480 6.480 7.542 -1.062 RESID 71 (V): N 115.000 115.000 119.065 -4.065 RESID 71 (V): H 7.640 7.640 7.549 0.091 RESID 72 (A): N 122.000 122.000 123.983 -1.983 RESID 72 (A): CB 20.110 20.110 18.544 1.566 RESID 72 (A): H 6.890 6.890 7.870 -0.980 RESID 73 (D): N 116.020 116.020 118.487 -2.467 RESID 73 (D): H 8.610 8.610 7.532 1.078 RESID 74 (I): N 120.950 120.950 120.046 0.904 RESID 74 (I): H 7.060 7.060 7.310 -0.250 RESID 75 (L): N 119.760 119.760 118.728 1.032 RESID 75 (L): H 7.460 7.460 7.923 -0.464 RESID 76 (A): N 121.160 121.160 120.430 0.730 RESID 76 (A): H 8.910 8.910 7.567 1.343 RESID 77 (E): N 120.340 120.340 118.157 2.183 RESID 77 (E): H 7.800 7.800 8.386 -0.586 RESID 78 (R): N 116.210 116.210 115.578 0.632 RESID 78 (R): H 7.740 7.740 7.351 0.389 RESID 79 (N): N 116.230 116.230 117.306 -1.076 RESID 79 (N): H 8.030 8.030 7.549 0.481 RESID 80 (V): N 121.200 121.200 115.037 6.163 RESID 80 (V): H 8.200 8.200 7.591 0.609 RESID 82 (F): N 113.440 113.440 119.719 -6.279 RESID 82 (F): HA 5.690 5.690 5.080 0.610 RESID 82 (F): CA 55.480 55.480 55.983 -0.503 RESID 82 (F): CB 43.610 43.610 40.215 3.394 RESID 82 (F): H 7.310 7.310 8.237 -0.927 RESID 83 (I): N 115.230 115.230 118.438 -3.208 RESID 83 (I): HA 4.260 4.260 3.360 0.900 RESID 83 (I): CA 59.690 59.690 61.069 -1.379 RESID 83 (I): H 7.880 7.880 7.822 0.058 RESID 84 (F): N 122.680 122.680 124.165 -1.485 RESID 84 (F): HA 6.190 6.190 4.983 1.207 RESID 84 (F): CA 55.470 55.470 57.208 -1.738 RESID 84 (F): H 8.360 8.360 8.393 -0.033 RESID 85 (A): N 123.760 123.760 123.461 0.299 RESID 85 (A): HA 5.540 5.540 5.093 0.447 RESID 85 (A): CA 50.940 50.940 51.768 -0.828 RESID 85 (A): H 8.570 8.570 7.375 1.195 RESID 86 (T): N 114.260 114.260 114.485 -0.225 RESID 86 (T): HA 4.290 4.290 4.624 -0.334 RESID 86 (T): CA 56.720 56.720 60.818 -4.098 RESID 86 (T): CB 69.610 69.610 69.675 -0.065 RESID 86 (T): H 8.640 8.640 8.401 0.239 RESID 87 (G): N 112.830 112.830 107.478 5.352 RESID 87 (G): H 8.590 8.590 8.107 0.483 RESID 89 (G): N 111.750 111.750 110.023 1.727 RESID 89 (G): H 8.300 8.300 7.127 1.173 RESID 90 (S): CA 57.970 57.970 59.689 -1.719 RESID 90 (S): H 4.990 4.990 8.074 -3.084 RESID 91 (K): N 122.950 122.950 121.504 1.446 RESID 91 (K): H 8.180 8.180 8.419 -0.239 RESID 92 (G): N 109.390 109.390 110.214 -0.824 RESID 92 (G): H 8.320 8.320 8.364 -0.044 RESID 93 (L): N 121.760 121.760 117.074 4.686 RESID 93 (L): CB 42.970 42.970 43.707 -0.737 RESID 93 (L): H 7.910 7.910 7.687 0.223 RESID 94 (D): N 122.710 122.710 117.234 5.476 RESID 94 (D): H 7.650 7.650 8.481 -0.831 RESID 95 (T): N 117.650 117.650 112.913 4.737 RESID 95 (T): H 8.210 8.210 8.274 -0.064 RESID 96 (R): N 122.360 122.360 122.116 0.244 RESID 96 (R): H 8.700 8.700 8.956 -0.256 RESID 97 (Y): N 117.080 117.080 118.783 -1.703 RESID 97 (Y): CB 39.220 39.220 38.845 0.375 RESID 97 (Y): H 8.000 8.000 7.730 0.270 RESID 98 (S): N 114.730 114.730 111.305 3.425 RESID 98 (S): H 7.580 7.580 8.151 -0.571 RESID 99 (N): N 117.230 117.230 117.328 -0.098 RESID 99 (N): H 8.600 8.600 8.466 0.134 RESID 100 (I): N 124.250 124.250 111.903 12.347 RESID 100 (I): H 7.520 7.520 7.797 -0.277 RESID 102 (L): N 121.060 121.060 119.829 1.231 RESID 102 (L): H 7.870 7.870 7.838 0.032 RESID 103 (L): N 126.970 126.970 114.714 12.256 RESID 103 (L): HA 4.620 4.620 4.730 -0.110 RESID 103 (L): CA 54.690 54.690 54.908 -0.218 RESID 103 (L): H 9.080 9.080 8.066 1.014 RESID 104 (T): N 118.430 118.430 114.128 4.302 RESID 104 (T): HA 4.760 4.760 4.267 0.493 RESID 104 (T): CA 63.440 63.440 60.078 3.362 RESID 104 (T): H 8.430 8.430 8.210 0.220 RESID 105 (K): N 122.030 122.030 119.865 2.165 RESID 105 (K): HA 4.290 4.290 3.735 0.555 RESID 105 (K): CA 54.690 54.690 56.801 -2.111 RESID 105 (K): H 8.170 8.170 8.072 0.098 RESID 107 (F): N 118.490 118.490 115.234 3.256 RESID 107 (F): H 7.470 7.470 7.413 0.057 RESID 109 (D): N 124.810 124.810 113.617 11.193 RESID 109 (D): HA 4.710 4.710 4.528 0.182 RESID 109 (D): H 9.130 9.130 8.370 0.760 RESID 110 (S): HA 4.270 4.270 4.314 -0.044 RESID 110 (S): CA 59.690 59.690 60.223 -0.533 RESID 111 (E): N 123.780 123.780 121.441 2.339 RESID 111 (E): HA 4.060 4.060 3.908 0.152 RESID 111 (E): CA 58.440 58.440 59.561 -1.121 RESID 111 (E): H 7.410 7.410 8.535 -1.125 RESID 112 (L): N 120.180 120.180 117.923 2.257 RESID 112 (L): HA 3.900 3.900 4.056 -0.156 RESID 112 (L): CA 58.440 58.440 57.442 0.998 RESID 112 (L): H 7.670 7.670 7.860 -0.190 RESID 113 (E): N 118.380 118.380 120.020 -1.640 RESID 113 (E): HA 3.730 3.730 3.842 -0.112 RESID 113 (E): CA 60.940 60.940 59.410 1.530 RESID 113 (E): H 8.530 8.530 7.794 0.736 RESID 114 (A): N 117.790 117.790 123.093 -5.303 RESID 114 (A): HA 4.140 4.140 4.261 -0.121 RESID 114 (A): CA 55.540 55.540 54.800 0.740 RESID 114 (A): CB 18.440 18.440 18.763 -0.323 RESID 114 (A): H 7.480 7.480 8.205 -0.725 RESID 115 (V): N 116.000 116.000 115.522 0.478 RESID 115 (V): HA 4.030 4.030 4.140 -0.110 RESID 115 (V): CA 65.940 65.940 64.467 1.473 RESID 115 (V): H 7.540 7.540 7.628 -0.088 RESID 116 (L): HA 4.280 4.280 4.320 -0.040 RESID 116 (L): CA 57.570 57.570 57.645 -0.076 RESID 117 (V): N 119.140 119.140 117.655 1.485 RESID 117 (V): H 8.200 8.200 8.525 -0.325 RESID 120 (S): N 115.730 115.730 117.550 -1.820 RESID 120 (S): H 7.780 7.780 7.660 0.120 RESID 121 (K): N 120.870 120.870 124.844 -3.974 RESID 121 (K): H 7.540 7.540 8.037 -0.497 RESID 122 (E): N 120.160 120.160 118.884 1.276 RESID 122 (E): H 8.140 8.140 8.504 -0.364 N HA C CA CB H RESID 5 (T): -1.913 ----- ----- ----- ----- -0.230 RESID 6 (E): 4.721 ----- ----- ----- ----- -0.339 RESID 7 (R): 5.747 ----- ----- ----- ----- 0.156 RESID 8 (R): 4.032 0.055 ----- ----- ----- 0.188 RESID 9 (L): 12.494 0.168 ----- ----- ----- 3.113 RESID 10 (R): 7.303 0.825 ----- 2.292 ----- 1.879 RESID 11 (V): 8.487 0.392 ----- ----- ----- 0.842 RESID 12 (L): 1.330 0.200 ----- ----- ----- -0.684 RESID 13 (V): 3.137 0.322 ----- ----- ----- 0.171 RESID 14 (V): 7.760 -0.003 ----- ----- ----- -0.116 RESID 15 (E): -0.107 -0.009 ----- ----- ----- -0.497 RESID 16 (D): 1.597 0.142 ----- ----- ----- 0.650 RESID 17 (E): ----- -0.044 ----- 0.009 ----- ----- RESID 18 (S): 9.719 0.234 ----- ----- ----- -0.076 RESID 19 (M): -0.486 ----- ----- ----- ----- 1.018 RESID 20 (I): 1.830 ----- ----- ----- ----- -0.285 RESID 21 (A): -1.185 ----- ----- ----- -0.040 0.521 RESID 22 (M): -4.485 -0.061 ----- 0.053 ----- 0.294 RESID 23 (L): 1.733 ----- ----- ----- ----- -0.355 RESID 24 (I): 0.388 -0.847 ----- 4.677 -1.677 0.015 RESID 25 (E): -0.424 ----- ----- ----- ----- 0.782 RESID 26 (D): 2.794 ----- ----- ----- ----- 1.088 RESID 27 (T): 2.037 0.217 ----- 3.317 ----- 0.892 RESID 28 (L): -2.845 -0.169 ----- 0.562 ----- 0.448 RESID 29 (C): -0.822 ----- ----- ----- ----- 0.453 RESID 30 (E): 2.953 -0.050 ----- 1.312 ----- 0.137 RESID 31 (L): -1.245 ----- ----- ----- ----- 0.004 RESID 32 (G): -0.930 ----- ----- ----- ----- -0.551 RESID 33 (H): 1.502 0.838 ----- -1.300 3.229 -0.002 RESID 34 (E): -1.140 ----- ----- ----- ----- 0.743 RESID 35 (V): 12.155 0.391 ----- ----- ----- 1.018 RESID 36 (A): 3.974 -0.168 ----- ----- 3.886 1.066 RESID 37 (A): -4.440 ----- ----- ----- ----- -0.462 RESID 38 (T): 1.894 ----- ----- ----- ----- 0.110 RESID 39 (A): ----- ----- ----- ----- 3.505 ----- RESID 40 (S): -2.695 0.020 ----- -1.096 ----- 0.632 RESID 41 (R): -9.962 ----- ----- ----- 1.559 -0.803 RESID 42 (M): -1.427 0.648 ----- ----- ----- 0.467 RESID 43 (Q): -2.878 ----- ----- ----- ----- 0.686 RESID 44 (E): -1.835 ----- ----- ----- -2.572 -1.488 RESID 45 (A): -0.839 -0.405 ----- 0.747 2.397 -0.167 RESID 46 (L): -2.123 ----- ----- ----- ----- 0.443 RESID 47 (D): 0.927 ----- ----- ----- ----- -0.218 RESID 48 (I): 4.445 ----- ----- ----- ----- 0.834 RESID 49 (A): -0.608 0.072 ----- 2.114 -0.742 1.164 RESID 50 (R): -5.500 ----- ----- ----- -3.209 -0.446 RESID 51 (K): -2.553 ----- ----- ----- ----- -0.062 RESID 52 (G): 1.545 ----- ----- ----- ----- 0.758 RESID 53 (Q): 1.003 ----- ----- ----- ----- 0.164 RESID 54 (F): 1.897 ----- ----- ----- ----- -1.195 RESID 55 (D): 4.960 ----- ----- ----- ----- 2.655 RESID 56 (I): -10.815 0.772 ----- -0.721 ----- 0.256 RESID 57 (A): -3.180 0.022 ----- -0.613 ----- -0.453 RESID 59 (I): -5.810 0.533 ----- -3.082 ----- 1.164 RESID 60 (D): 2.425 0.748 ----- 0.811 ----- 0.675 RESID 61 (V): 1.190 -0.281 ----- 2.225 0.174 0.434 RESID 63 (L): 0.190 -0.173 ----- -2.246 ----- 1.192 RESID 64 (D): 6.485 -0.157 ----- 0.307 -0.185 0.830 RESID 65 (G): 30.439 ----- ----- ----- ----- 0.582 RESID 66 (E): 1.034 0.805 ----- -3.189 ----- 0.008 RESID 69 (Y): 2.439 0.289 ----- 3.702 ----- -1.062 RESID 71 (V): -4.065 ----- ----- ----- ----- 0.091 RESID 72 (A): -1.983 ----- ----- ----- 1.566 -0.980 RESID 73 (D): -2.467 ----- ----- ----- ----- 1.078 RESID 74 (I): 0.904 ----- ----- ----- ----- -0.250 RESID 75 (L): 1.032 ----- ----- ----- ----- -0.464 RESID 76 (A): 0.730 ----- ----- ----- ----- 1.343 RESID 77 (E): 2.183 ----- ----- ----- ----- -0.586 RESID 78 (R): 0.632 ----- ----- ----- ----- 0.389 RESID 79 (N): -1.076 ----- ----- ----- ----- 0.481 RESID 80 (V): 6.163 ----- ----- ----- ----- 0.609 RESID 82 (F): -6.279 0.610 ----- -0.503 3.394 -0.927 RESID 83 (I): -3.208 0.900 ----- -1.379 ----- 0.058 RESID 84 (F): -1.485 1.207 ----- -1.738 ----- -0.033 RESID 85 (A): 0.299 0.447 ----- -0.828 ----- 1.195 RESID 86 (T): -0.225 -0.334 ----- -4.098 -0.065 0.239 RESID 87 (G): 5.352 ----- ----- ----- ----- 0.483 RESID 89 (G): 1.727 ----- ----- ----- ----- 1.173 RESID 90 (S): ----- ----- ----- -1.719 ----- -3.084 RESID 91 (K): 1.446 ----- ----- ----- ----- -0.239 RESID 92 (G): -0.824 ----- ----- ----- ----- -0.044 RESID 93 (L): 4.686 ----- ----- ----- -0.737 0.223 RESID 94 (D): 5.476 ----- ----- ----- ----- -0.831 RESID 95 (T): 4.737 ----- ----- ----- ----- -0.064 RESID 96 (R): 0.244 ----- ----- ----- ----- -0.256 RESID 97 (Y): -1.703 ----- ----- ----- 0.375 0.270 RESID 98 (S): 3.425 ----- ----- ----- ----- -0.571 RESID 99 (N): -0.098 ----- ----- ----- ----- 0.134 RESID 100 (I): 12.347 ----- ----- ----- ----- -0.277 RESID 102 (L): 1.231 ----- ----- ----- ----- 0.032 RESID 103 (L): 12.256 -0.110 ----- -0.218 ----- 1.014 RESID 104 (T): 4.302 0.493 ----- 3.362 ----- 0.220 RESID 105 (K): 2.165 0.555 ----- -2.111 ----- 0.098 RESID 107 (F): 3.256 ----- ----- ----- ----- 0.057 RESID 109 (D): 11.193 0.182 ----- ----- ----- 0.760 RESID 110 (S): ----- -0.044 ----- -0.533 ----- ----- RESID 111 (E): 2.339 0.152 ----- -1.121 ----- -1.125 RESID 112 (L): 2.257 -0.156 ----- 0.998 ----- -0.190 RESID 113 (E): -1.640 -0.112 ----- 1.530 ----- 0.736 RESID 114 (A): -5.303 -0.121 ----- 0.740 -0.323 -0.725 RESID 115 (V): 0.478 -0.110 ----- 1.473 ----- -0.088 RESID 116 (L): ----- -0.040 ----- -0.076 ----- ----- RESID 117 (V): 1.485 ----- ----- ----- ----- -0.325 RESID 120 (S): -1.820 ----- ----- ----- ----- 0.120 RESID 121 (K): -3.974 ----- ----- ----- ----- -0.497 RESID 122 (E): 1.276 ----- ----- ----- ----- -0.364 DATA CS_STAT_INFO N RMS: 5.343 ppm Count: 102 Average Difference: -1.411 +/- 5.178 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 50 Average Difference: -0.181 +/- 0.401 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: 1.987 ppm Count: 36 Average Difference: -0.102 +/- 2.012 ppm DATA CS_STAT_INFO CB RMS: 2.123 ppm Count: 18 Average Difference: -0.585 +/- 2.100 ppm DATA CS_STAT_INFO HN RMS: 0.820 ppm Count: 103 Average Difference: -0.174 +/- 0.805 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.613 2.907 RESID 4 (M): H 8.450 8.450 7.890 0.560 RESID 5 (T): N 115.270 115.270 108.163 7.107 RESID 5 (T): H 8.090 8.090 7.821 0.269 RESID 6 (E): N 123.580 123.580 117.073 6.507 RESID 6 (E): H 8.430 8.430 8.595 -0.166 RESID 7 (R): N 120.850 120.850 117.654 3.196 RESID 7 (R): H 8.030 8.030 7.890 0.140 RESID 8 (R): N 125.410 125.410 120.255 5.155 RESID 8 (R): HA 4.370 4.370 4.342 0.028 RESID 8 (R): H 8.310 8.310 8.069 0.241 RESID 9 (L): N 130.330 130.330 121.995 8.335 RESID 9 (L): HA 4.610 4.610 4.470 0.140 RESID 9 (L): H 11.100 11.100 7.990 3.110 RESID 10 (R): N 121.420 121.420 123.736 -2.316 RESID 10 (R): HA 5.010 5.010 4.393 0.617 RESID 10 (R): CA 55.940 55.940 54.493 1.447 RESID 10 (R): H 9.620 9.620 8.050 1.570 RESID 11 (V): N 125.110 125.110 118.690 6.420 RESID 11 (V): HA 4.970 4.970 5.066 -0.096 RESID 11 (V): H 9.210 9.210 8.392 0.818 RESID 12 (L): N 130.050 130.050 128.764 1.286 RESID 12 (L): HA 4.780 4.780 4.719 0.061 RESID 12 (L): H 8.260 8.260 9.200 -0.940 RESID 13 (V): N 128.060 128.060 124.359 3.701 RESID 13 (V): HA 4.610 4.610 4.264 0.346 RESID 13 (V): H 8.330 8.330 8.001 0.329 RESID 14 (V): N 128.470 128.470 118.269 10.201 RESID 14 (V): HA 4.700 4.700 4.567 0.133 RESID 14 (V): H 8.840 8.840 8.793 0.047 RESID 15 (E): N 124.840 124.840 124.156 0.684 RESID 15 (E): HA 4.620 4.620 4.645 -0.025 RESID 15 (E): H 7.950 7.950 8.507 -0.557 RESID 16 (D): N 125.840 125.840 127.621 -1.781 RESID 16 (D): HA 4.540 4.540 4.210 0.330 RESID 16 (D): H 9.360 9.360 9.012 0.348 RESID 17 (E): HA 4.290 4.290 4.287 0.003 RESID 17 (E): CA 55.540 55.540 56.492 -0.952 RESID 18 (S): N 124.990 124.990 114.942 10.048 RESID 18 (S): HA 4.610 4.610 4.519 0.091 RESID 18 (S): H 8.820 8.820 8.801 0.019 RESID 19 (M): N 119.940 119.940 120.825 -0.885 RESID 19 (M): H 9.030 9.030 8.128 0.902 RESID 20 (I): N 118.700 118.700 116.943 1.757 RESID 20 (I): H 7.200 7.200 7.741 -0.541 RESID 21 (A): N 123.500 123.500 125.099 -1.599 RESID 21 (A): CB 18.860 18.860 19.031 -0.171 RESID 21 (A): H 8.370 8.370 8.557 -0.187 RESID 22 (M): N 115.790 115.790 120.558 -4.768 RESID 22 (M): HA 4.160 4.160 4.240 -0.080 RESID 22 (M): CA 58.440 58.440 58.442 -0.002 RESID 22 (M): H 8.090 8.090 8.224 -0.134 RESID 23 (L): N 120.400 120.400 119.447 0.953 RESID 23 (L): H 7.490 7.490 8.098 -0.608 RESID 24 (I): N 120.840 120.840 117.539 3.301 RESID 24 (I): HA 3.520 3.520 4.068 -0.548 RESID 24 (I): CA 67.190 67.190 62.700 4.490 RESID 24 (I): CB 38.440 38.440 39.764 -1.323 RESID 24 (I): H 8.630 8.630 8.396 0.234 RESID 25 (E): N 119.380 119.380 120.007 -0.627 RESID 25 (E): H 8.550 8.550 7.780 0.770 RESID 26 (D): N 119.700 119.700 116.748 2.952 RESID 26 (D): H 8.890 8.890 7.946 0.944 RESID 27 (T): N 117.460 117.460 116.276 1.184 RESID 27 (T): HA 4.270 4.270 3.965 0.305 RESID 27 (T): CA 68.890 68.890 65.677 3.213 RESID 27 (T): H 8.100 8.100 7.440 0.660 RESID 28 (L): N 120.440 120.440 122.920 -2.480 RESID 28 (L): HA 3.920 3.920 4.119 -0.199 RESID 28 (L): CA 58.440 58.440 57.972 0.468 RESID 28 (L): H 8.610 8.610 8.558 0.052 RESID 29 (C): N 116.920 116.920 117.357 -0.437 RESID 29 (C): H 8.180 8.180 7.749 0.431 RESID 30 (E): N 122.820 122.820 120.544 2.276 RESID 30 (E): HA 4.160 4.160 4.251 -0.091 RESID 30 (E): CA 59.690 59.690 58.275 1.415 RESID 30 (E): H 8.060 8.060 7.819 0.241 RESID 31 (L): N 116.980 116.980 118.083 -1.103 RESID 31 (L): H 7.660 7.660 8.018 -0.358 RESID 32 (G): N 105.410 105.410 105.693 -0.283 RESID 32 (G): H 7.600 7.600 8.125 -0.525 RESID 33 (H): N 119.380 119.380 117.799 1.581 RESID 33 (H): HA 5.130 5.130 4.298 0.832 RESID 33 (H): CA 56.350 56.350 57.890 -1.540 RESID 33 (H): CB 33.470 33.470 30.224 3.246 RESID 33 (H): H 7.780 7.780 7.715 0.065 RESID 34 (E): N 117.930 117.930 119.713 -1.783 RESID 34 (E): H 8.870 8.870 8.397 0.473 RESID 35 (V): N 125.860 125.860 115.399 10.461 RESID 35 (V): HA 4.710 4.710 4.396 0.314 RESID 35 (V): H 8.870 8.870 7.903 0.967 RESID 36 (A): N 132.950 132.950 130.413 2.537 RESID 36 (A): HA 4.200 4.200 4.655 -0.455 RESID 36 (A): CB 23.860 23.860 20.590 3.270 RESID 36 (A): H 9.110 9.110 8.355 0.755 RESID 37 (A): N 115.420 115.420 123.747 -8.327 RESID 37 (A): H 7.480 7.480 7.997 -0.517 RESID 38 (T): N 112.980 112.980 112.079 0.901 RESID 38 (T): H 8.170 8.170 8.459 -0.289 RESID 39 (A): CB 22.610 22.610 18.962 3.648 RESID 40 (S): N 113.630 113.630 115.592 -1.962 RESID 40 (S): HA 4.450 4.450 4.469 -0.019 RESID 40 (S): CA 57.480 57.480 58.147 -0.667 RESID 40 (S): H 8.980 8.980 8.398 0.582 RESID 41 (R): N 117.890 117.890 128.264 -10.374 RESID 41 (R): CB 34.110 34.110 32.247 1.863 RESID 41 (R): H 7.340 7.340 8.480 -1.140 RESID 42 (M): N 123.460 123.460 125.072 -1.612 RESID 42 (M): HA 4.040 4.040 3.540 0.500 RESID 42 (M): H 9.340 9.340 8.954 0.386 RESID 43 (Q): N 117.010 117.010 119.616 -2.606 RESID 43 (Q): H 8.940 8.940 8.415 0.525 RESID 44 (E): N 117.430 117.430 119.287 -1.857 RESID 44 (E): CB 26.690 26.690 29.322 -2.631 RESID 44 (E): H 7.160 7.160 8.607 -1.447 RESID 45 (A): N 121.060 121.060 122.482 -1.422 RESID 45 (A): HA 3.680 3.680 3.982 -0.302 RESID 45 (A): CA 55.940 55.940 55.219 0.721 RESID 45 (A): CB 20.940 20.940 18.260 2.680 RESID 45 (A): H 8.220 8.220 8.277 -0.057 RESID 46 (L): N 116.750 116.750 118.358 -1.608 RESID 46 (L): H 8.350 8.350 7.520 0.830 RESID 47 (D): N 117.760 117.760 118.126 -0.366 RESID 47 (D): H 7.400 7.400 8.130 -0.730 RESID 48 (I): N 118.660 118.660 114.038 4.622 RESID 48 (I): H 8.220 8.220 7.660 0.560 RESID 49 (A): N 123.150 123.150 123.892 -0.742 RESID 49 (A): HA 4.040 4.040 4.092 -0.052 RESID 49 (A): CA 55.940 55.940 53.865 2.075 RESID 49 (A): CB 18.120 18.120 19.151 -1.031 RESID 49 (A): H 8.610 8.610 7.090 1.520 RESID 50 (R): N 113.110 113.110 118.094 -4.984 RESID 50 (R): CB 26.570 26.570 30.046 -3.476 RESID 50 (R): H 7.440 7.440 7.734 -0.294 RESID 51 (K): N 114.910 114.910 117.910 -3.000 RESID 51 (K): H 7.550 7.550 7.601 -0.051 RESID 52 (G): N 108.150 108.150 107.863 0.287 RESID 52 (G): H 8.920 8.920 8.478 0.442 RESID 53 (Q): N 120.450 120.450 120.789 -0.339 RESID 53 (Q): H 8.320 8.320 8.111 0.209 RESID 54 (F): N 119.090 119.090 114.181 4.909 RESID 54 (F): H 7.180 7.180 7.561 -0.381 RESID 55 (D): N 117.290 117.290 119.383 -2.093 RESID 55 (D): H 9.330 9.330 7.777 1.553 RESID 56 (I): N 109.550 109.550 118.925 -9.375 RESID 56 (I): HA 5.220 5.220 4.453 0.767 RESID 56 (I): CA 59.690 59.690 60.205 -0.515 RESID 56 (I): H 7.690 7.690 8.288 -0.598 RESID 57 (A): N 122.390 122.390 125.608 -3.218 RESID 57 (A): HA 5.480 5.480 5.219 0.261 RESID 57 (A): CA 50.940 50.940 51.621 -0.681 RESID 57 (A): H 8.000 8.000 8.494 -0.494 RESID 59 (I): N 122.950 122.950 128.633 -5.683 RESID 59 (I): HA 4.990 4.990 4.406 0.584 RESID 59 (I): CA 57.190 57.190 60.504 -3.314 RESID 59 (I): H 8.930 8.930 8.450 0.480 RESID 60 (D): N 127.320 127.320 124.169 3.151 RESID 60 (D): HA 5.100 5.100 4.395 0.705 RESID 60 (D): CA 55.100 55.100 53.621 1.479 RESID 60 (D): H 8.360 8.360 7.699 0.661 RESID 61 (V): N 121.040 121.040 116.358 4.682 RESID 61 (V): HA 3.700 3.700 3.742 -0.042 RESID 61 (V): CA 64.630 64.630 63.050 1.580 RESID 61 (V): CB 31.590 31.590 31.118 0.472 RESID 61 (V): H 8.540 8.540 8.542 -0.002 RESID 63 (L): N 121.830 121.830 120.686 1.144 RESID 63 (L): HA 4.400 4.400 4.456 -0.056 RESID 63 (L): CA 52.810 52.810 54.918 -2.108 RESID 63 (L): H 8.960 8.960 7.353 1.607 RESID 64 (D): N 128.450 128.450 120.370 8.080 RESID 64 (D): HA 4.290 4.290 4.446 -0.156 RESID 64 (D): CA 55.940 55.940 55.251 0.689 RESID 64 (D): CB 40.390 40.390 40.884 -0.494 RESID 64 (D): H 9.840 9.840 8.611 1.229 RESID 65 (G): N 133.580 133.580 105.921 27.659 RESID 65 (G): H 8.400 8.400 7.805 0.595 RESID 66 (E): N 121.110 121.110 120.562 0.548 RESID 66 (E): HA 4.920 4.920 4.002 0.918 RESID 66 (E): CA 53.100 53.100 56.149 -3.049 RESID 66 (E): H 7.790 7.790 8.342 -0.552 RESID 69 (Y): N 120.020 120.020 117.543 2.477 RESID 69 (Y): HA 4.410 4.410 4.171 0.239 RESID 69 (Y): CA 60.970 60.970 57.320 3.650 RESID 69 (Y): H 6.480 6.480 7.532 -1.052 RESID 71 (V): N 115.000 115.000 116.691 -1.691 RESID 71 (V): H 7.640 7.640 7.493 0.147 RESID 72 (A): N 122.000 122.000 123.459 -1.459 RESID 72 (A): CB 20.110 20.110 17.962 2.148 RESID 72 (A): H 6.890 6.890 8.094 -1.204 RESID 73 (D): N 116.020 116.020 118.178 -2.158 RESID 73 (D): H 8.610 8.610 7.636 0.974 RESID 74 (I): N 120.950 120.950 120.298 0.652 RESID 74 (I): H 7.060 7.060 7.334 -0.274 RESID 75 (L): N 119.760 119.760 119.603 0.157 RESID 75 (L): H 7.460 7.460 8.735 -1.275 RESID 76 (A): N 121.160 121.160 119.452 1.708 RESID 76 (A): H 8.910 8.910 7.658 1.252 RESID 77 (E): N 120.340 120.340 119.205 1.135 RESID 77 (E): H 7.800 7.800 8.083 -0.283 RESID 78 (R): N 116.210 116.210 115.369 0.841 RESID 78 (R): H 7.740 7.740 7.728 0.012 RESID 79 (N): N 116.230 116.230 117.411 -1.181 RESID 79 (N): H 8.030 8.030 7.596 0.434 RESID 80 (V): N 121.200 121.200 120.738 0.462 RESID 80 (V): H 8.200 8.200 7.244 0.956 RESID 82 (F): N 113.440 113.440 118.708 -5.268 RESID 82 (F): HA 5.690 5.690 5.004 0.686 RESID 82 (F): CA 55.480 55.480 55.473 0.007 RESID 82 (F): CB 43.610 43.610 40.373 3.237 RESID 82 (F): H 7.310 7.310 7.201 0.109 RESID 83 (I): N 115.230 115.230 118.706 -3.476 RESID 83 (I): HA 4.260 4.260 4.056 0.204 RESID 83 (I): CA 59.690 59.690 60.935 -1.245 RESID 83 (I): H 7.880 7.880 7.890 -0.010 RESID 84 (F): N 122.680 122.680 123.803 -1.123 RESID 84 (F): HA 6.190 6.190 4.958 1.232 RESID 84 (F): CA 55.470 55.470 56.991 -1.521 RESID 84 (F): H 8.360 8.360 8.557 -0.197 RESID 85 (A): N 123.760 123.760 123.245 0.515 RESID 85 (A): HA 5.540 5.540 4.668 0.872 RESID 85 (A): CA 50.940 50.940 52.016 -1.076 RESID 85 (A): H 8.570 8.570 7.059 1.511 RESID 86 (T): N 114.260 114.260 116.256 -1.996 RESID 86 (T): HA 4.290 4.290 4.271 0.019 RESID 86 (T): CA 56.720 56.720 61.584 -4.864 RESID 86 (T): CB 69.610 69.610 69.966 -0.356 RESID 86 (T): H 8.640 8.640 7.981 0.659 RESID 87 (G): N 112.830 112.830 117.168 -4.338 RESID 87 (G): H 8.590 8.590 9.168 -0.578 RESID 89 (G): N 111.750 111.750 110.856 0.894 RESID 89 (G): H 8.300 8.300 7.306 0.994 RESID 90 (S): CA 57.970 57.970 58.998 -1.028 RESID 90 (S): H 4.990 4.990 8.033 -3.043 RESID 91 (K): N 122.950 122.950 122.156 0.794 RESID 91 (K): H 8.180 8.180 8.570 -0.390 RESID 92 (G): N 109.390 109.390 106.315 3.075 RESID 92 (G): H 8.320 8.320 8.408 -0.088 RESID 93 (L): N 121.760 121.760 120.757 1.003 RESID 93 (L): CB 42.970 42.970 42.875 0.095 RESID 93 (L): H 7.910 7.910 7.926 -0.016 RESID 94 (D): N 122.710 122.710 122.937 -0.227 RESID 94 (D): H 7.650 7.650 8.368 -0.718 RESID 95 (T): N 117.650 117.650 113.111 4.539 RESID 95 (T): H 8.210 8.210 8.037 0.173 RESID 96 (R): N 122.360 122.360 121.637 0.723 RESID 96 (R): H 8.700 8.700 8.585 0.115 RESID 97 (Y): N 117.080 117.080 117.223 -0.143 RESID 97 (Y): CB 39.220 39.220 38.568 0.652 RESID 97 (Y): H 8.000 8.000 8.149 -0.149 RESID 98 (S): N 114.730 114.730 110.040 4.690 RESID 98 (S): H 7.580 7.580 8.379 -0.799 RESID 99 (N): N 117.230 117.230 117.563 -0.333 RESID 99 (N): H 8.600 8.600 8.682 -0.082 RESID 100 (I): N 124.250 124.250 116.094 8.156 RESID 100 (I): H 7.520 7.520 8.104 -0.584 RESID 102 (L): N 121.060 121.060 121.210 -0.150 RESID 102 (L): H 7.870 7.870 7.617 0.253 RESID 103 (L): N 126.970 126.970 118.557 8.413 RESID 103 (L): HA 4.620 4.620 4.660 -0.040 RESID 103 (L): CA 54.690 54.690 54.663 0.027 RESID 103 (L): H 9.080 9.080 8.252 0.828 RESID 104 (T): N 118.430 118.430 115.385 3.045 RESID 104 (T): HA 4.760 4.760 4.404 0.356 RESID 104 (T): CA 63.440 63.440 59.522 3.918 RESID 104 (T): H 8.430 8.430 8.034 0.396 RESID 105 (K): N 122.030 122.030 123.326 -1.296 RESID 105 (K): HA 4.290 4.290 4.256 0.034 RESID 105 (K): CA 54.690 54.690 57.305 -2.615 RESID 105 (K): H 8.170 8.170 8.372 -0.202 RESID 107 (F): N 118.490 118.490 117.678 0.812 RESID 107 (F): H 7.470 7.470 8.115 -0.645 RESID 109 (D): N 124.810 124.810 116.469 8.341 RESID 109 (D): HA 4.710 4.710 4.954 -0.244 RESID 109 (D): H 9.130 9.130 8.370 0.760 RESID 110 (S): HA 4.270 4.270 4.293 -0.023 RESID 110 (S): CA 59.690 59.690 60.381 -0.691 RESID 111 (E): N 123.780 123.780 121.619 2.161 RESID 111 (E): HA 4.060 4.060 3.941 0.119 RESID 111 (E): CA 58.440 58.440 59.366 -0.926 RESID 111 (E): H 7.410 7.410 8.520 -1.110 RESID 112 (L): N 120.180 120.180 119.111 1.069 RESID 112 (L): HA 3.900 3.900 4.066 -0.166 RESID 112 (L): CA 58.440 58.440 58.419 0.021 RESID 112 (L): H 7.670 7.670 7.664 0.006 RESID 113 (E): N 118.380 118.380 119.525 -1.145 RESID 113 (E): HA 3.730 3.730 3.944 -0.214 RESID 113 (E): CA 60.940 60.940 59.387 1.553 RESID 113 (E): H 8.530 8.530 8.490 0.040 RESID 114 (A): N 117.790 117.790 122.167 -4.377 RESID 114 (A): HA 4.140 4.140 4.119 0.021 RESID 114 (A): CA 55.540 55.540 55.050 0.490 RESID 114 (A): CB 18.440 18.440 18.850 -0.410 RESID 114 (A): H 7.480 7.480 8.359 -0.879 RESID 115 (V): N 116.000 116.000 114.857 1.143 RESID 115 (V): HA 4.030 4.030 4.140 -0.110 RESID 115 (V): CA 65.940 65.940 63.313 2.627 RESID 115 (V): H 7.540 7.540 7.616 -0.076 RESID 116 (L): HA 4.280 4.280 4.336 -0.056 RESID 116 (L): CA 57.570 57.570 56.763 0.807 RESID 117 (V): N 119.140 119.140 117.749 1.391 RESID 117 (V): H 8.200 8.200 7.214 0.986 RESID 120 (S): N 115.730 115.730 116.435 -0.705 RESID 120 (S): H 7.780 7.780 7.603 0.177 RESID 121 (K): N 120.870 120.870 119.709 1.161 RESID 121 (K): H 7.540 7.540 8.450 -0.910 RESID 122 (E): N 120.160 120.160 116.893 3.267 RESID 122 (E): H 8.140 8.140 8.357 -0.217 N HA C CA CB H RESID 5 (T): 7.107 ----- ----- ----- ----- 0.269 RESID 6 (E): 6.507 ----- ----- ----- ----- -0.166 RESID 7 (R): 3.196 ----- ----- ----- ----- 0.140 RESID 8 (R): 5.155 0.028 ----- ----- ----- 0.241 RESID 9 (L): 8.335 0.140 ----- ----- ----- 3.110 RESID 10 (R): -2.316 0.617 ----- 1.447 ----- 1.570 RESID 11 (V): 6.420 -0.096 ----- ----- ----- 0.818 RESID 12 (L): 1.286 0.061 ----- ----- ----- -0.940 RESID 13 (V): 3.701 0.346 ----- ----- ----- 0.329 RESID 14 (V): 10.201 0.133 ----- ----- ----- 0.047 RESID 15 (E): 0.684 -0.025 ----- ----- ----- -0.557 RESID 16 (D): -1.781 0.330 ----- ----- ----- 0.348 RESID 17 (E): ----- 0.003 ----- -0.952 ----- ----- RESID 18 (S): 10.048 0.091 ----- ----- ----- 0.019 RESID 19 (M): -0.885 ----- ----- ----- ----- 0.902 RESID 20 (I): 1.757 ----- ----- ----- ----- -0.541 RESID 21 (A): -1.599 ----- ----- ----- -0.171 -0.187 RESID 22 (M): -4.768 -0.080 ----- -0.002 ----- -0.134 RESID 23 (L): 0.953 ----- ----- ----- ----- -0.608 RESID 24 (I): 3.301 -0.548 ----- 4.490 -1.323 0.234 RESID 25 (E): -0.627 ----- ----- ----- ----- 0.770 RESID 26 (D): 2.952 ----- ----- ----- ----- 0.944 RESID 27 (T): 1.184 0.305 ----- 3.213 ----- 0.660 RESID 28 (L): -2.480 -0.199 ----- 0.468 ----- 0.052 RESID 29 (C): -0.437 ----- ----- ----- ----- 0.431 RESID 30 (E): 2.276 -0.091 ----- 1.415 ----- 0.241 RESID 31 (L): -1.103 ----- ----- ----- ----- -0.358 RESID 32 (G): -0.283 ----- ----- ----- ----- -0.525 RESID 33 (H): 1.581 0.832 ----- -1.540 3.246 0.065 RESID 34 (E): -1.783 ----- ----- ----- ----- 0.473 RESID 35 (V): 10.461 0.314 ----- ----- ----- 0.967 RESID 36 (A): 2.537 -0.455 ----- ----- 3.270 0.755 RESID 37 (A): -8.327 ----- ----- ----- ----- -0.517 RESID 38 (T): 0.901 ----- ----- ----- ----- -0.289 RESID 39 (A): ----- ----- ----- ----- 3.648 ----- RESID 40 (S): -1.962 -0.019 ----- -0.667 ----- 0.582 RESID 41 (R): -10.374 ----- ----- ----- 1.863 -1.140 RESID 42 (M): -1.612 0.500 ----- ----- ----- 0.386 RESID 43 (Q): -2.606 ----- ----- ----- ----- 0.525 RESID 44 (E): -1.857 ----- ----- ----- -2.631 -1.447 RESID 45 (A): -1.422 -0.302 ----- 0.721 2.680 -0.057 RESID 46 (L): -1.608 ----- ----- ----- ----- 0.830 RESID 47 (D): -0.366 ----- ----- ----- ----- -0.730 RESID 48 (I): 4.622 ----- ----- ----- ----- 0.560 RESID 49 (A): -0.742 -0.052 ----- 2.075 -1.031 1.520 RESID 50 (R): -4.984 ----- ----- ----- -3.476 -0.294 RESID 51 (K): -3.000 ----- ----- ----- ----- -0.051 RESID 52 (G): 0.287 ----- ----- ----- ----- 0.442 RESID 53 (Q): -0.339 ----- ----- ----- ----- 0.209 RESID 54 (F): 4.909 ----- ----- ----- ----- -0.381 RESID 55 (D): -2.093 ----- ----- ----- ----- 1.553 RESID 56 (I): -9.375 0.767 ----- -0.515 ----- -0.598 RESID 57 (A): -3.218 0.261 ----- -0.681 ----- -0.494 RESID 59 (I): -5.683 0.584 ----- -3.314 ----- 0.480 RESID 60 (D): 3.151 0.705 ----- 1.479 ----- 0.661 RESID 61 (V): 4.682 -0.042 ----- 1.580 0.472 -0.002 RESID 63 (L): 1.144 -0.056 ----- -2.108 ----- 1.607 RESID 64 (D): 8.080 -0.156 ----- 0.689 -0.494 1.229 RESID 65 (G): 27.659 ----- ----- ----- ----- 0.595 RESID 66 (E): 0.548 0.918 ----- -3.049 ----- -0.552 RESID 69 (Y): 2.477 0.239 ----- 3.650 ----- -1.052 RESID 71 (V): -1.691 ----- ----- ----- ----- 0.147 RESID 72 (A): -1.459 ----- ----- ----- 2.148 -1.204 RESID 73 (D): -2.158 ----- ----- ----- ----- 0.974 RESID 74 (I): 0.652 ----- ----- ----- ----- -0.274 RESID 75 (L): 0.157 ----- ----- ----- ----- -1.275 RESID 76 (A): 1.708 ----- ----- ----- ----- 1.252 RESID 77 (E): 1.135 ----- ----- ----- ----- -0.283 RESID 78 (R): 0.841 ----- ----- ----- ----- 0.012 RESID 79 (N): -1.181 ----- ----- ----- ----- 0.434 RESID 80 (V): 0.462 ----- ----- ----- ----- 0.956 RESID 82 (F): -5.268 0.686 ----- 0.007 3.237 0.109 RESID 83 (I): -3.476 0.204 ----- -1.245 ----- -0.010 RESID 84 (F): -1.123 1.232 ----- -1.521 ----- -0.197 RESID 85 (A): 0.515 0.872 ----- -1.076 ----- 1.511 RESID 86 (T): -1.996 0.019 ----- -4.864 -0.356 0.659 RESID 87 (G): -4.338 ----- ----- ----- ----- -0.578 RESID 89 (G): 0.894 ----- ----- ----- ----- 0.994 RESID 90 (S): ----- ----- ----- -1.028 ----- -3.043 RESID 91 (K): 0.794 ----- ----- ----- ----- -0.390 RESID 92 (G): 3.075 ----- ----- ----- ----- -0.088 RESID 93 (L): 1.003 ----- ----- ----- 0.095 -0.016 RESID 94 (D): -0.227 ----- ----- ----- ----- -0.718 RESID 95 (T): 4.539 ----- ----- ----- ----- 0.173 RESID 96 (R): 0.723 ----- ----- ----- ----- 0.115 RESID 97 (Y): -0.143 ----- ----- ----- 0.652 -0.149 RESID 98 (S): 4.690 ----- ----- ----- ----- -0.799 RESID 99 (N): -0.333 ----- ----- ----- ----- -0.082 RESID 100 (I): 8.156 ----- ----- ----- ----- -0.584 RESID 102 (L): -0.150 ----- ----- ----- ----- 0.253 RESID 103 (L): 8.413 -0.040 ----- 0.027 ----- 0.828 RESID 104 (T): 3.045 0.356 ----- 3.918 ----- 0.396 RESID 105 (K): -1.296 0.034 ----- -2.615 ----- -0.202 RESID 107 (F): 0.812 ----- ----- ----- ----- -0.645 RESID 109 (D): 8.341 -0.244 ----- ----- ----- 0.760 RESID 110 (S): ----- -0.023 ----- -0.691 ----- ----- RESID 111 (E): 2.161 0.119 ----- -0.926 ----- -1.110 RESID 112 (L): 1.069 -0.166 ----- 0.021 ----- 0.006 RESID 113 (E): -1.145 -0.214 ----- 1.553 ----- 0.040 RESID 114 (A): -4.377 0.021 ----- 0.490 -0.410 -0.879 RESID 115 (V): 1.143 -0.110 ----- 2.627 ----- -0.076 RESID 116 (L): ----- -0.056 ----- 0.807 ----- ----- RESID 117 (V): 1.391 ----- ----- ----- ----- 0.986 RESID 120 (S): -0.705 ----- ----- ----- ----- 0.177 RESID 121 (K): 1.161 ----- ----- ----- ----- -0.910 RESID 122 (E): 3.267 ----- ----- ----- ----- -0.217 DATA CS_STAT_INFO N RMS: 4.794 ppm Count: 102 Average Difference: -1.005 +/- 4.711 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 50 Average Difference: -0.160 +/- 0.376 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: 2.046 ppm Count: 36 Average Difference: -0.108 +/- 2.072 ppm DATA CS_STAT_INFO CB RMS: 2.152 ppm Count: 18 Average Difference: -0.634 +/- 2.116 ppm DATA CS_STAT_INFO HN RMS: 0.805 ppm Count: 103 Average Difference: -0.102 +/- 0.802 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 123.666 -2.146 RESID 4 (M): H 8.450 8.450 8.356 0.094 RESID 5 (T): N 115.270 115.270 112.997 2.273 RESID 5 (T): H 8.090 8.090 7.977 0.113 RESID 6 (E): N 123.580 123.580 121.681 1.899 RESID 6 (E): H 8.430 8.430 8.734 -0.304 RESID 7 (R): N 120.850 120.850 118.842 2.008 RESID 7 (R): H 8.030 8.030 8.318 -0.288 RESID 8 (R): N 125.410 125.410 118.948 6.462 RESID 8 (R): HA 4.370 4.370 4.607 -0.237 RESID 8 (R): H 8.310 8.310 8.035 0.275 RESID 9 (L): N 130.330 130.330 121.368 8.962 RESID 9 (L): HA 4.610 4.610 5.087 -0.477 RESID 9 (L): H 11.100 11.100 7.745 3.355 RESID 10 (R): N 121.420 121.420 120.558 0.862 RESID 10 (R): HA 5.010 5.010 4.390 0.620 RESID 10 (R): CA 55.940 55.940 54.095 1.845 RESID 10 (R): H 9.620 9.620 7.728 1.892 RESID 11 (V): N 125.110 125.110 121.466 3.644 RESID 11 (V): HA 4.970 4.970 4.522 0.448 RESID 11 (V): H 9.210 9.210 8.115 1.095 RESID 12 (L): N 130.050 130.050 130.022 0.028 RESID 12 (L): HA 4.780 4.780 4.811 -0.031 RESID 12 (L): H 8.260 8.260 8.726 -0.466 RESID 13 (V): N 128.060 128.060 125.469 2.591 RESID 13 (V): HA 4.610 4.610 4.425 0.185 RESID 13 (V): H 8.330 8.330 8.140 0.190 RESID 14 (V): N 128.470 128.470 119.127 9.343 RESID 14 (V): HA 4.700 4.700 4.873 -0.173 RESID 14 (V): H 8.840 8.840 8.894 -0.054 RESID 15 (E): N 124.840 124.840 124.245 0.595 RESID 15 (E): HA 4.620 4.620 4.705 -0.085 RESID 15 (E): H 7.950 7.950 8.308 -0.358 RESID 16 (D): N 125.840 125.840 119.171 6.669 RESID 16 (D): HA 4.540 4.540 4.404 0.136 RESID 16 (D): H 9.360 9.360 8.717 0.643 RESID 17 (E): HA 4.290 4.290 4.463 -0.173 RESID 17 (E): CA 55.540 55.540 55.005 0.535 RESID 18 (S): N 124.990 124.990 115.208 9.782 RESID 18 (S): HA 4.610 4.610 4.485 0.125 RESID 18 (S): H 8.820 8.820 8.746 0.074 RESID 19 (M): N 119.940 119.940 120.203 -0.263 RESID 19 (M): H 9.030 9.030 8.221 0.809 RESID 20 (I): N 118.700 118.700 115.787 2.913 RESID 20 (I): H 7.200 7.200 7.505 -0.305 RESID 21 (A): N 123.500 123.500 125.204 -1.704 RESID 21 (A): CB 18.860 18.860 18.839 0.021 RESID 21 (A): H 8.370 8.370 7.972 0.398 RESID 22 (M): N 115.790 115.790 118.486 -2.696 RESID 22 (M): HA 4.160 4.160 4.165 -0.005 RESID 22 (M): CA 58.440 58.440 58.750 -0.310 RESID 22 (M): H 8.090 8.090 8.273 -0.183 RESID 23 (L): N 120.400 120.400 120.068 0.332 RESID 23 (L): H 7.490 7.490 7.728 -0.238 RESID 24 (I): N 120.840 120.840 120.770 0.070 RESID 24 (I): HA 3.520 3.520 3.915 -0.395 RESID 24 (I): CA 67.190 67.190 63.914 3.276 RESID 24 (I): CB 38.440 38.440 39.022 -0.582 RESID 24 (I): H 8.630 8.630 8.950 -0.320 RESID 25 (E): N 119.380 119.380 119.959 -0.579 RESID 25 (E): H 8.550 8.550 7.870 0.680 RESID 26 (D): N 119.700 119.700 117.245 2.455 RESID 26 (D): H 8.890 8.890 7.995 0.895 RESID 27 (T): N 117.460 117.460 117.103 0.357 RESID 27 (T): HA 4.270 4.270 4.069 0.201 RESID 27 (T): CA 68.890 68.890 66.856 2.034 RESID 27 (T): H 8.100 8.100 7.325 0.775 RESID 28 (L): N 120.440 120.440 123.652 -3.212 RESID 28 (L): HA 3.920 3.920 4.143 -0.223 RESID 28 (L): CA 58.440 58.440 58.753 -0.313 RESID 28 (L): H 8.610 8.610 8.972 -0.362 RESID 29 (C): N 116.920 116.920 117.186 -0.266 RESID 29 (C): H 8.180 8.180 8.004 0.176 RESID 30 (E): N 122.820 122.820 119.776 3.044 RESID 30 (E): HA 4.160 4.160 4.215 -0.055 RESID 30 (E): CA 59.690 59.690 58.138 1.552 RESID 30 (E): H 8.060 8.060 7.758 0.302 RESID 31 (L): N 116.980 116.980 118.183 -1.203 RESID 31 (L): H 7.660 7.660 7.678 -0.018 RESID 32 (G): N 105.410 105.410 105.706 -0.296 RESID 32 (G): H 7.600 7.600 8.341 -0.741 RESID 33 (H): N 119.380 119.380 118.336 1.044 RESID 33 (H): HA 5.130 5.130 4.335 0.795 RESID 33 (H): CA 56.350 56.350 57.935 -1.585 RESID 33 (H): CB 33.470 33.470 30.101 3.369 RESID 33 (H): H 7.780 7.780 7.653 0.127 RESID 34 (E): N 117.930 117.930 120.370 -2.440 RESID 34 (E): H 8.870 8.870 8.221 0.649 RESID 35 (V): N 125.860 125.860 115.342 10.518 RESID 35 (V): HA 4.710 4.710 4.429 0.281 RESID 35 (V): H 8.870 8.870 7.788 1.082 RESID 36 (A): N 132.950 132.950 128.921 4.029 RESID 36 (A): HA 4.200 4.200 5.091 -0.891 RESID 36 (A): CB 23.860 23.860 21.365 2.495 RESID 36 (A): H 9.110 9.110 8.314 0.796 RESID 37 (A): N 115.420 115.420 122.241 -6.821 RESID 37 (A): H 7.480 7.480 8.244 -0.764 RESID 38 (T): N 112.980 112.980 115.150 -2.170 RESID 38 (T): H 8.170 8.170 8.144 0.026 RESID 39 (A): CB 22.610 22.610 18.866 3.744 RESID 40 (S): N 113.630 113.630 116.633 -3.003 RESID 40 (S): HA 4.450 4.450 4.441 0.009 RESID 40 (S): CA 57.480 57.480 58.781 -1.301 RESID 40 (S): H 8.980 8.980 8.651 0.329 RESID 41 (R): N 117.890 117.890 125.346 -7.456 RESID 41 (R): CB 34.110 34.110 32.448 1.662 RESID 41 (R): H 7.340 7.340 8.904 -1.564 RESID 42 (M): N 123.460 123.460 124.726 -1.266 RESID 42 (M): HA 4.040 4.040 3.547 0.493 RESID 42 (M): H 9.340 9.340 8.633 0.707 RESID 43 (Q): N 117.010 117.010 119.530 -2.520 RESID 43 (Q): H 8.940 8.940 8.431 0.509 RESID 44 (E): N 117.430 117.430 119.195 -1.765 RESID 44 (E): CB 26.690 26.690 28.966 -2.276 RESID 44 (E): H 7.160 7.160 8.512 -1.352 RESID 45 (A): N 121.060 121.060 122.387 -1.327 RESID 45 (A): HA 3.680 3.680 3.975 -0.295 RESID 45 (A): CA 55.940 55.940 55.647 0.293 RESID 45 (A): CB 20.940 20.940 18.478 2.462 RESID 45 (A): H 8.220 8.220 8.143 0.077 RESID 46 (L): N 116.750 116.750 116.910 -0.160 RESID 46 (L): H 8.350 8.350 7.424 0.926 RESID 47 (D): N 117.760 117.760 119.429 -1.669 RESID 47 (D): H 7.400 7.400 8.211 -0.811 RESID 48 (I): N 118.660 118.660 116.026 2.634 RESID 48 (I): H 8.220 8.220 7.733 0.487 RESID 49 (A): N 123.150 123.150 123.480 -0.330 RESID 49 (A): HA 4.040 4.040 4.100 -0.060 RESID 49 (A): CA 55.940 55.940 53.553 2.386 RESID 49 (A): CB 18.120 18.120 19.199 -1.079 RESID 49 (A): H 8.610 8.610 7.174 1.436 RESID 50 (R): N 113.110 113.110 118.843 -5.733 RESID 50 (R): CB 26.570 26.570 29.949 -3.379 RESID 50 (R): H 7.440 7.440 7.729 -0.289 RESID 51 (K): N 114.910 114.910 117.075 -2.165 RESID 51 (K): H 7.550 7.550 7.498 0.052 RESID 52 (G): N 108.150 108.150 106.937 1.213 RESID 52 (G): H 8.920 8.920 8.334 0.586 RESID 53 (Q): N 120.450 120.450 113.622 6.828 RESID 53 (Q): H 8.320 8.320 7.996 0.324 RESID 54 (F): N 119.090 119.090 118.646 0.444 RESID 54 (F): H 7.180 7.180 7.775 -0.595 RESID 55 (D): N 117.290 117.290 118.406 -1.116 RESID 55 (D): H 9.330 9.330 8.065 1.265 RESID 56 (I): N 109.550 109.550 119.769 -10.219 RESID 56 (I): HA 5.220 5.220 4.780 0.440 RESID 56 (I): CA 59.690 59.690 60.408 -0.718 RESID 56 (I): H 7.690 7.690 8.075 -0.385 RESID 57 (A): N 122.390 122.390 127.481 -5.091 RESID 57 (A): HA 5.480 5.480 5.185 0.295 RESID 57 (A): CA 50.940 50.940 51.314 -0.374 RESID 57 (A): H 8.000 8.000 8.451 -0.451 RESID 59 (I): N 122.950 122.950 129.834 -6.884 RESID 59 (I): HA 4.990 4.990 4.404 0.586 RESID 59 (I): CA 57.190 57.190 60.724 -3.534 RESID 59 (I): H 8.930 8.930 8.509 0.421 RESID 60 (D): N 127.320 127.320 123.608 3.712 RESID 60 (D): HA 5.100 5.100 4.508 0.592 RESID 60 (D): CA 55.100 55.100 55.545 -0.445 RESID 60 (D): H 8.360 8.360 8.014 0.346 RESID 61 (V): N 121.040 121.040 118.780 2.260 RESID 61 (V): HA 3.700 3.700 3.715 -0.015 RESID 61 (V): CA 64.630 64.630 63.870 0.760 RESID 61 (V): CB 31.590 31.590 31.753 -0.163 RESID 61 (V): H 8.540 8.540 8.617 -0.077 RESID 63 (L): N 121.830 121.830 122.411 -0.581 RESID 63 (L): HA 4.400 4.400 4.356 0.044 RESID 63 (L): CA 52.810 52.810 55.336 -2.526 RESID 63 (L): H 8.960 8.960 8.133 0.827 RESID 64 (D): N 128.450 128.450 120.050 8.400 RESID 64 (D): HA 4.290 4.290 4.369 -0.079 RESID 64 (D): CA 55.940 55.940 55.235 0.705 RESID 64 (D): CB 40.390 40.390 40.364 0.026 RESID 64 (D): H 9.840 9.840 8.814 1.026 RESID 65 (G): N 133.580 133.580 103.797 29.783 RESID 65 (G): H 8.400 8.400 8.217 0.183 RESID 66 (E): N 121.110 121.110 120.450 0.660 RESID 66 (E): HA 4.920 4.920 4.598 0.322 RESID 66 (E): CA 53.100 53.100 56.692 -3.592 RESID 66 (E): H 7.790 7.790 7.867 -0.077 RESID 69 (Y): N 120.020 120.020 117.472 2.548 RESID 69 (Y): HA 4.410 4.410 4.141 0.269 RESID 69 (Y): CA 60.970 60.970 57.834 3.136 RESID 69 (Y): H 6.480 6.480 7.645 -1.165 RESID 71 (V): N 115.000 115.000 121.477 -6.477 RESID 71 (V): H 7.640 7.640 7.708 -0.068 RESID 72 (A): N 122.000 122.000 123.088 -1.088 RESID 72 (A): CB 20.110 20.110 17.873 2.237 RESID 72 (A): H 6.890 6.890 7.604 -0.714 RESID 73 (D): N 116.020 116.020 118.708 -2.688 RESID 73 (D): H 8.610 8.610 7.554 1.056 RESID 74 (I): N 120.950 120.950 120.315 0.635 RESID 74 (I): H 7.060 7.060 7.428 -0.368 RESID 75 (L): N 119.760 119.760 119.922 -0.162 RESID 75 (L): H 7.460 7.460 8.377 -0.917 RESID 76 (A): N 121.160 121.160 121.150 0.010 RESID 76 (A): H 8.910 8.910 8.143 0.767 RESID 77 (E): N 120.340 120.340 119.502 0.838 RESID 77 (E): H 7.800 7.800 8.094 -0.294 RESID 78 (R): N 116.210 116.210 115.230 0.980 RESID 78 (R): H 7.740 7.740 7.447 0.293 RESID 79 (N): N 116.230 116.230 120.093 -3.863 RESID 79 (N): H 8.030 8.030 7.622 0.408 RESID 80 (V): N 121.200 121.200 117.697 3.503 RESID 80 (V): H 8.200 8.200 7.894 0.306 RESID 82 (F): N 113.440 113.440 118.377 -4.937 RESID 82 (F): HA 5.690 5.690 5.132 0.558 RESID 82 (F): CA 55.480 55.480 56.051 -0.571 RESID 82 (F): CB 43.610 43.610 40.278 3.332 RESID 82 (F): H 7.310 7.310 7.626 -0.316 RESID 83 (I): N 115.230 115.230 117.437 -2.207 RESID 83 (I): HA 4.260 4.260 3.631 0.629 RESID 83 (I): CA 59.690 59.690 59.900 -0.210 RESID 83 (I): H 7.880 7.880 8.066 -0.186 RESID 84 (F): N 122.680 122.680 123.409 -0.729 RESID 84 (F): HA 6.190 6.190 4.796 1.394 RESID 84 (F): CA 55.470 55.470 56.365 -0.895 RESID 84 (F): H 8.360 8.360 8.286 0.074 RESID 85 (A): N 123.760 123.760 127.021 -3.261 RESID 85 (A): HA 5.540 5.540 4.986 0.554 RESID 85 (A): CA 50.940 50.940 51.667 -0.727 RESID 85 (A): H 8.570 8.570 8.413 0.157 RESID 86 (T): N 114.260 114.260 115.868 -1.608 RESID 86 (T): HA 4.290 4.290 5.071 -0.781 RESID 86 (T): CA 56.720 56.720 60.248 -3.528 RESID 86 (T): CB 69.610 69.610 69.928 -0.318 RESID 86 (T): H 8.640 8.640 8.008 0.632 RESID 87 (G): N 112.830 112.830 108.874 3.956 RESID 87 (G): H 8.590 8.590 8.108 0.482 RESID 89 (G): N 111.750 111.750 110.135 1.615 RESID 89 (G): H 8.300 8.300 8.139 0.161 RESID 90 (S): CA 57.970 57.970 59.068 -1.098 RESID 90 (S): H 4.990 4.990 7.692 -2.702 RESID 91 (K): N 122.950 122.950 120.109 2.841 RESID 91 (K): H 8.180 8.180 8.338 -0.158 RESID 92 (G): N 109.390 109.390 109.704 -0.314 RESID 92 (G): H 8.320 8.320 8.284 0.036 RESID 93 (L): N 121.760 121.760 123.193 -1.433 RESID 93 (L): CB 42.970 42.970 43.224 -0.254 RESID 93 (L): H 7.910 7.910 7.796 0.114 RESID 94 (D): N 122.710 122.710 122.014 0.696 RESID 94 (D): H 7.650 7.650 8.263 -0.613 RESID 95 (T): N 117.650 117.650 112.416 5.234 RESID 95 (T): H 8.210 8.210 8.141 0.069 RESID 96 (R): N 122.360 122.360 121.106 1.254 RESID 96 (R): H 8.700 8.700 9.131 -0.431 RESID 97 (Y): N 117.080 117.080 117.709 -0.629 RESID 97 (Y): CB 39.220 39.220 39.330 -0.110 RESID 97 (Y): H 8.000 8.000 7.744 0.256 RESID 98 (S): N 114.730 114.730 111.752 2.978 RESID 98 (S): H 7.580 7.580 7.860 -0.280 RESID 99 (N): N 117.230 117.230 114.094 3.136 RESID 99 (N): H 8.600 8.600 8.548 0.052 RESID 100 (I): N 124.250 124.250 112.518 11.732 RESID 100 (I): H 7.520 7.520 7.899 -0.379 RESID 102 (L): N 121.060 121.060 120.103 0.957 RESID 102 (L): H 7.870 7.870 7.158 0.712 RESID 103 (L): N 126.970 126.970 116.943 10.027 RESID 103 (L): HA 4.620 4.620 4.753 -0.133 RESID 103 (L): CA 54.690 54.690 54.886 -0.196 RESID 103 (L): H 9.080 9.080 7.885 1.195 RESID 104 (T): N 118.430 118.430 113.071 5.359 RESID 104 (T): HA 4.760 4.760 4.538 0.222 RESID 104 (T): CA 63.440 63.440 61.098 2.342 RESID 104 (T): H 8.430 8.430 7.875 0.555 RESID 105 (K): N 122.030 122.030 117.843 4.187 RESID 105 (K): HA 4.290 4.290 4.281 0.009 RESID 105 (K): CA 54.690 54.690 55.401 -0.711 RESID 105 (K): H 8.170 8.170 8.154 0.016 RESID 107 (F): N 118.490 118.490 112.058 6.432 RESID 107 (F): H 7.470 7.470 7.623 -0.153 RESID 109 (D): N 124.810 124.810 114.817 9.993 RESID 109 (D): HA 4.710 4.710 4.703 0.007 RESID 109 (D): H 9.130 9.130 8.109 1.021 RESID 110 (S): HA 4.270 4.270 4.354 -0.084 RESID 110 (S): CA 59.690 59.690 59.917 -0.227 RESID 111 (E): N 123.780 123.780 121.933 1.847 RESID 111 (E): HA 4.060 4.060 3.924 0.136 RESID 111 (E): CA 58.440 58.440 59.811 -1.371 RESID 111 (E): H 7.410 7.410 8.544 -1.134 RESID 112 (L): N 120.180 120.180 117.892 2.288 RESID 112 (L): HA 3.900 3.900 4.089 -0.189 RESID 112 (L): CA 58.440 58.440 58.573 -0.133 RESID 112 (L): H 7.670 7.670 7.869 -0.199 RESID 113 (E): N 118.380 118.380 119.504 -1.124 RESID 113 (E): HA 3.730 3.730 3.899 -0.169 RESID 113 (E): CA 60.940 60.940 59.265 1.675 RESID 113 (E): H 8.530 8.530 7.871 0.659 RESID 114 (A): N 117.790 117.790 121.286 -3.496 RESID 114 (A): HA 4.140 4.140 4.354 -0.214 RESID 114 (A): CA 55.540 55.540 54.739 0.801 RESID 114 (A): CB 18.440 18.440 18.883 -0.443 RESID 114 (A): H 7.480 7.480 8.030 -0.550 RESID 115 (V): N 116.000 116.000 116.086 -0.086 RESID 115 (V): HA 4.030 4.030 4.215 -0.185 RESID 115 (V): CA 65.940 65.940 64.228 1.712 RESID 115 (V): H 7.540 7.540 7.607 -0.067 RESID 116 (L): HA 4.280 4.280 4.339 -0.059 RESID 116 (L): CA 57.570 57.570 57.034 0.536 RESID 117 (V): N 119.140 119.140 116.492 2.648 RESID 117 (V): H 8.200 8.200 7.469 0.731 RESID 120 (S): N 115.730 115.730 115.810 -0.080 RESID 120 (S): H 7.780 7.780 7.309 0.471 RESID 121 (K): N 120.870 120.870 120.524 0.346 RESID 121 (K): H 7.540 7.540 8.639 -1.099 RESID 122 (E): N 120.160 120.160 120.361 -0.201 RESID 122 (E): H 8.140 8.140 8.200 -0.060 N HA C CA CB H RESID 5 (T): 2.273 ----- ----- ----- ----- 0.113 RESID 6 (E): 1.899 ----- ----- ----- ----- -0.304 RESID 7 (R): 2.008 ----- ----- ----- ----- -0.288 RESID 8 (R): 6.462 -0.237 ----- ----- ----- 0.275 RESID 9 (L): 8.962 -0.477 ----- ----- ----- 3.355 RESID 10 (R): 0.862 0.620 ----- 1.845 ----- 1.892 RESID 11 (V): 3.644 0.448 ----- ----- ----- 1.095 RESID 12 (L): 0.028 -0.031 ----- ----- ----- -0.466 RESID 13 (V): 2.591 0.185 ----- ----- ----- 0.190 RESID 14 (V): 9.343 -0.173 ----- ----- ----- -0.054 RESID 15 (E): 0.595 -0.085 ----- ----- ----- -0.358 RESID 16 (D): 6.669 0.136 ----- ----- ----- 0.643 RESID 17 (E): ----- -0.173 ----- 0.535 ----- ----- RESID 18 (S): 9.782 0.125 ----- ----- ----- 0.074 RESID 19 (M): -0.263 ----- ----- ----- ----- 0.809 RESID 20 (I): 2.913 ----- ----- ----- ----- -0.305 RESID 21 (A): -1.704 ----- ----- ----- 0.021 0.398 RESID 22 (M): -2.696 -0.005 ----- -0.310 ----- -0.183 RESID 23 (L): 0.332 ----- ----- ----- ----- -0.238 RESID 24 (I): 0.070 -0.395 ----- 3.276 -0.582 -0.320 RESID 25 (E): -0.579 ----- ----- ----- ----- 0.680 RESID 26 (D): 2.455 ----- ----- ----- ----- 0.895 RESID 27 (T): 0.357 0.201 ----- 2.034 ----- 0.775 RESID 28 (L): -3.212 -0.223 ----- -0.313 ----- -0.362 RESID 29 (C): -0.266 ----- ----- ----- ----- 0.176 RESID 30 (E): 3.044 -0.055 ----- 1.552 ----- 0.302 RESID 31 (L): -1.203 ----- ----- ----- ----- -0.018 RESID 32 (G): -0.296 ----- ----- ----- ----- -0.741 RESID 33 (H): 1.044 0.795 ----- -1.585 3.369 0.127 RESID 34 (E): -2.440 ----- ----- ----- ----- 0.649 RESID 35 (V): 10.518 0.281 ----- ----- ----- 1.082 RESID 36 (A): 4.029 -0.891 ----- ----- 2.495 0.796 RESID 37 (A): -6.821 ----- ----- ----- ----- -0.764 RESID 38 (T): -2.170 ----- ----- ----- ----- 0.026 RESID 39 (A): ----- ----- ----- ----- 3.744 ----- RESID 40 (S): -3.003 0.009 ----- -1.301 ----- 0.329 RESID 41 (R): -7.456 ----- ----- ----- 1.662 -1.564 RESID 42 (M): -1.266 0.493 ----- ----- ----- 0.707 RESID 43 (Q): -2.520 ----- ----- ----- ----- 0.509 RESID 44 (E): -1.765 ----- ----- ----- -2.276 -1.352 RESID 45 (A): -1.327 -0.295 ----- 0.293 2.462 0.077 RESID 46 (L): -0.160 ----- ----- ----- ----- 0.926 RESID 47 (D): -1.669 ----- ----- ----- ----- -0.811 RESID 48 (I): 2.634 ----- ----- ----- ----- 0.487 RESID 49 (A): -0.330 -0.060 ----- 2.386 -1.079 1.436 RESID 50 (R): -5.733 ----- ----- ----- -3.379 -0.289 RESID 51 (K): -2.165 ----- ----- ----- ----- 0.052 RESID 52 (G): 1.213 ----- ----- ----- ----- 0.586 RESID 53 (Q): 6.828 ----- ----- ----- ----- 0.324 RESID 54 (F): 0.444 ----- ----- ----- ----- -0.595 RESID 55 (D): -1.116 ----- ----- ----- ----- 1.265 RESID 56 (I): -10.219 0.440 ----- -0.718 ----- -0.385 RESID 57 (A): -5.091 0.295 ----- -0.374 ----- -0.451 RESID 59 (I): -6.884 0.586 ----- -3.534 ----- 0.421 RESID 60 (D): 3.712 0.592 ----- -0.445 ----- 0.346 RESID 61 (V): 2.260 -0.015 ----- 0.760 -0.163 -0.077 RESID 63 (L): -0.581 0.044 ----- -2.526 ----- 0.827 RESID 64 (D): 8.400 -0.079 ----- 0.705 0.026 1.026 RESID 65 (G): 29.783 ----- ----- ----- ----- 0.183 RESID 66 (E): 0.660 0.322 ----- -3.592 ----- -0.077 RESID 69 (Y): 2.548 0.269 ----- 3.136 ----- -1.165 RESID 71 (V): -6.477 ----- ----- ----- ----- -0.068 RESID 72 (A): -1.088 ----- ----- ----- 2.237 -0.714 RESID 73 (D): -2.688 ----- ----- ----- ----- 1.056 RESID 74 (I): 0.635 ----- ----- ----- ----- -0.368 RESID 75 (L): -0.162 ----- ----- ----- ----- -0.917 RESID 76 (A): 0.010 ----- ----- ----- ----- 0.767 RESID 77 (E): 0.838 ----- ----- ----- ----- -0.294 RESID 78 (R): 0.980 ----- ----- ----- ----- 0.293 RESID 79 (N): -3.863 ----- ----- ----- ----- 0.408 RESID 80 (V): 3.503 ----- ----- ----- ----- 0.306 RESID 82 (F): -4.937 0.558 ----- -0.571 3.332 -0.316 RESID 83 (I): -2.207 0.629 ----- -0.210 ----- -0.186 RESID 84 (F): -0.729 1.394 ----- -0.895 ----- 0.074 RESID 85 (A): -3.261 0.554 ----- -0.727 ----- 0.157 RESID 86 (T): -1.608 -0.781 ----- -3.528 -0.318 0.632 RESID 87 (G): 3.956 ----- ----- ----- ----- 0.482 RESID 89 (G): 1.615 ----- ----- ----- ----- 0.161 RESID 90 (S): ----- ----- ----- -1.098 ----- -2.702 RESID 91 (K): 2.841 ----- ----- ----- ----- -0.158 RESID 92 (G): -0.314 ----- ----- ----- ----- 0.036 RESID 93 (L): -1.433 ----- ----- ----- -0.254 0.114 RESID 94 (D): 0.696 ----- ----- ----- ----- -0.613 RESID 95 (T): 5.234 ----- ----- ----- ----- 0.069 RESID 96 (R): 1.254 ----- ----- ----- ----- -0.431 RESID 97 (Y): -0.629 ----- ----- ----- -0.110 0.256 RESID 98 (S): 2.978 ----- ----- ----- ----- -0.280 RESID 99 (N): 3.136 ----- ----- ----- ----- 0.052 RESID 100 (I): 11.732 ----- ----- ----- ----- -0.379 RESID 102 (L): 0.957 ----- ----- ----- ----- 0.712 RESID 103 (L): 10.027 -0.133 ----- -0.196 ----- 1.195 RESID 104 (T): 5.359 0.222 ----- 2.342 ----- 0.555 RESID 105 (K): 4.187 0.009 ----- -0.711 ----- 0.016 RESID 107 (F): 6.432 ----- ----- ----- ----- -0.153 RESID 109 (D): 9.993 0.007 ----- ----- ----- 1.021 RESID 110 (S): ----- -0.084 ----- -0.227 ----- ----- RESID 111 (E): 1.847 0.136 ----- -1.371 ----- -1.134 RESID 112 (L): 2.288 -0.189 ----- -0.133 ----- -0.199 RESID 113 (E): -1.124 -0.169 ----- 1.675 ----- 0.659 RESID 114 (A): -3.496 -0.214 ----- 0.801 -0.443 -0.550 RESID 115 (V): -0.086 -0.185 ----- 1.712 ----- -0.067 RESID 116 (L): ----- -0.059 ----- 0.536 ----- ----- RESID 117 (V): 2.648 ----- ----- ----- ----- 0.731 RESID 120 (S): -0.080 ----- ----- ----- ----- 0.471 RESID 121 (K): 0.346 ----- ----- ----- ----- -1.099 RESID 122 (E): -0.201 ----- ----- ----- ----- -0.060 DATA CS_STAT_INFO N RMS: 5.060 ppm Count: 102 Average Difference: -1.102 +/- 4.963 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 50 Average Difference: -0.098 +/- 0.402 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: 1.705 ppm Count: 36 Average Difference: 0.022 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 2.042 ppm Count: 18 Average Difference: -0.597 +/- 2.009 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 103 Average Difference: -0.120 +/- 0.751 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 119.690 1.830 RESID 4 (M): H 8.450 8.450 8.373 0.077 RESID 5 (T): N 115.270 115.270 110.560 4.710 RESID 5 (T): H 8.090 8.090 7.981 0.109 RESID 6 (E): N 123.580 123.580 120.792 2.788 RESID 6 (E): H 8.430 8.430 8.635 -0.205 RESID 7 (R): N 120.850 120.850 121.692 -0.842 RESID 7 (R): H 8.030 8.030 8.229 -0.199 RESID 8 (R): N 125.410 125.410 117.089 8.321 RESID 8 (R): HA 4.370 4.370 4.196 0.174 RESID 8 (R): H 8.310 8.310 7.942 0.368 RESID 9 (L): N 130.330 130.330 121.968 8.362 RESID 9 (L): HA 4.610 4.610 4.605 0.005 RESID 9 (L): H 11.100 11.100 7.823 3.277 RESID 10 (R): N 121.420 121.420 122.849 -1.429 RESID 10 (R): HA 5.010 5.010 4.508 0.502 RESID 10 (R): CA 55.940 55.940 52.782 3.158 RESID 10 (R): H 9.620 9.620 8.071 1.549 RESID 11 (V): N 125.110 125.110 122.717 2.393 RESID 11 (V): HA 4.970 4.970 4.152 0.818 RESID 11 (V): H 9.210 9.210 8.205 1.005 RESID 12 (L): N 130.050 130.050 129.945 0.105 RESID 12 (L): HA 4.780 4.780 4.494 0.286 RESID 12 (L): H 8.260 8.260 7.780 0.480 RESID 13 (V): N 128.060 128.060 125.082 2.978 RESID 13 (V): HA 4.610 4.610 4.179 0.431 RESID 13 (V): H 8.330 8.330 8.089 0.241 RESID 14 (V): N 128.470 128.470 119.849 8.621 RESID 14 (V): HA 4.700 4.700 4.710 -0.010 RESID 14 (V): H 8.840 8.840 9.046 -0.206 RESID 15 (E): N 124.840 124.840 122.936 1.904 RESID 15 (E): HA 4.620 4.620 4.662 -0.042 RESID 15 (E): H 7.950 7.950 8.440 -0.490 RESID 16 (D): N 125.840 125.840 122.443 3.397 RESID 16 (D): HA 4.540 4.540 4.221 0.319 RESID 16 (D): H 9.360 9.360 8.888 0.472 RESID 17 (E): HA 4.290 4.290 4.473 -0.183 RESID 17 (E): CA 55.540 55.540 55.734 -0.194 RESID 18 (S): N 124.990 124.990 116.126 8.864 RESID 18 (S): HA 4.610 4.610 4.457 0.153 RESID 18 (S): H 8.820 8.820 8.780 0.040 RESID 19 (M): N 119.940 119.940 123.203 -3.263 RESID 19 (M): H 9.030 9.030 8.299 0.731 RESID 20 (I): N 118.700 118.700 117.763 0.937 RESID 20 (I): H 7.200 7.200 7.757 -0.557 RESID 21 (A): N 123.500 123.500 124.392 -0.892 RESID 21 (A): CB 18.860 18.860 18.260 0.600 RESID 21 (A): H 8.370 8.370 8.178 0.192 RESID 22 (M): N 115.790 115.790 119.286 -3.496 RESID 22 (M): HA 4.160 4.160 4.260 -0.100 RESID 22 (M): CA 58.440 58.440 57.789 0.651 RESID 22 (M): H 8.090 8.090 7.922 0.168 RESID 23 (L): N 120.400 120.400 119.851 0.549 RESID 23 (L): H 7.490 7.490 7.728 -0.238 RESID 24 (I): N 120.840 120.840 120.199 0.641 RESID 24 (I): HA 3.520 3.520 4.089 -0.569 RESID 24 (I): CA 67.190 67.190 63.429 3.761 RESID 24 (I): CB 38.440 38.440 38.638 -0.198 RESID 24 (I): H 8.630 8.630 8.407 0.223 RESID 25 (E): N 119.380 119.380 119.416 -0.036 RESID 25 (E): H 8.550 8.550 7.941 0.609 RESID 26 (D): N 119.700 119.700 117.220 2.480 RESID 26 (D): H 8.890 8.890 8.099 0.791 RESID 27 (T): N 117.460 117.460 115.961 1.499 RESID 27 (T): HA 4.270 4.270 4.050 0.220 RESID 27 (T): CA 68.890 68.890 65.619 3.271 RESID 27 (T): H 8.100 8.100 7.368 0.732 RESID 28 (L): N 120.440 120.440 122.303 -1.863 RESID 28 (L): HA 3.920 3.920 4.160 -0.240 RESID 28 (L): CA 58.440 58.440 57.575 0.865 RESID 28 (L): H 8.610 8.610 8.344 0.266 RESID 29 (C): N 116.920 116.920 118.049 -1.129 RESID 29 (C): H 8.180 8.180 7.943 0.237 RESID 30 (E): N 122.820 122.820 120.505 2.315 RESID 30 (E): HA 4.160 4.160 4.229 -0.069 RESID 30 (E): CA 59.690 59.690 58.192 1.498 RESID 30 (E): H 8.060 8.060 7.870 0.190 RESID 31 (L): N 116.980 116.980 118.226 -1.246 RESID 31 (L): H 7.660 7.660 7.649 0.011 RESID 32 (G): N 105.410 105.410 105.585 -0.175 RESID 32 (G): H 7.600 7.600 7.971 -0.371 RESID 33 (H): N 119.380 119.380 117.479 1.901 RESID 33 (H): HA 5.130 5.130 4.284 0.846 RESID 33 (H): CA 56.350 56.350 57.292 -0.942 RESID 33 (H): CB 33.470 33.470 30.145 3.325 RESID 33 (H): H 7.780 7.780 7.526 0.254 RESID 34 (E): N 117.930 117.930 122.099 -4.169 RESID 34 (E): H 8.870 8.870 8.550 0.320 RESID 35 (V): N 125.860 125.860 114.831 11.029 RESID 35 (V): HA 4.710 4.710 4.216 0.494 RESID 35 (V): H 8.870 8.870 7.836 1.034 RESID 36 (A): N 132.950 132.950 129.746 3.204 RESID 36 (A): HA 4.200 4.200 4.701 -0.501 RESID 36 (A): CB 23.860 23.860 21.123 2.737 RESID 36 (A): H 9.110 9.110 8.264 0.846 RESID 37 (A): N 115.420 115.420 120.384 -4.964 RESID 37 (A): H 7.480 7.480 8.060 -0.580 RESID 38 (T): N 112.980 112.980 114.400 -1.420 RESID 38 (T): H 8.170 8.170 8.050 0.120 RESID 39 (A): CB 22.610 22.610 18.828 3.782 RESID 40 (S): N 113.630 113.630 115.634 -2.004 RESID 40 (S): HA 4.450 4.450 4.398 0.052 RESID 40 (S): CA 57.480 57.480 58.910 -1.429 RESID 40 (S): H 8.980 8.980 8.317 0.663 RESID 41 (R): N 117.890 117.890 127.848 -9.958 RESID 41 (R): CB 34.110 34.110 32.585 1.525 RESID 41 (R): H 7.340 7.340 8.626 -1.286 RESID 42 (M): N 123.460 123.460 124.590 -1.130 RESID 42 (M): HA 4.040 4.040 3.742 0.298 RESID 42 (M): H 9.340 9.340 9.025 0.315 RESID 43 (Q): N 117.010 117.010 117.613 -0.603 RESID 43 (Q): H 8.940 8.940 8.608 0.332 RESID 44 (E): N 117.430 117.430 119.731 -2.301 RESID 44 (E): CB 26.690 26.690 29.453 -2.763 RESID 44 (E): H 7.160 7.160 7.514 -0.354 RESID 45 (A): N 121.060 121.060 123.217 -2.157 RESID 45 (A): HA 3.680 3.680 4.047 -0.367 RESID 45 (A): CA 55.940 55.940 55.311 0.629 RESID 45 (A): CB 20.940 20.940 18.205 2.735 RESID 45 (A): H 8.220 8.220 8.395 -0.175 RESID 46 (L): N 116.750 116.750 118.335 -1.585 RESID 46 (L): H 8.350 8.350 7.639 0.711 RESID 47 (D): N 117.760 117.760 118.917 -1.157 RESID 47 (D): H 7.400 7.400 8.200 -0.800 RESID 48 (I): N 118.660 118.660 117.665 0.995 RESID 48 (I): H 8.220 8.220 7.955 0.265 RESID 49 (A): N 123.150 123.150 123.477 -0.327 RESID 49 (A): HA 4.040 4.040 3.911 0.129 RESID 49 (A): CA 55.940 55.940 54.600 1.340 RESID 49 (A): CB 18.120 18.120 18.670 -0.550 RESID 49 (A): H 8.610 8.610 7.759 0.851 RESID 50 (R): N 113.110 113.110 117.632 -4.522 RESID 50 (R): CB 26.570 26.570 29.919 -3.349 RESID 50 (R): H 7.440 7.440 8.142 -0.702 RESID 51 (K): N 114.910 114.910 118.280 -3.370 RESID 51 (K): H 7.550 7.550 7.494 0.056 RESID 52 (G): N 108.150 108.150 106.579 1.571 RESID 52 (G): H 8.920 8.920 7.614 1.306 RESID 53 (Q): N 120.450 120.450 117.554 2.896 RESID 53 (Q): H 8.320 8.320 7.827 0.493 RESID 54 (F): N 119.090 119.090 118.814 0.276 RESID 54 (F): H 7.180 7.180 8.158 -0.978 RESID 55 (D): N 117.290 117.290 118.988 -1.698 RESID 55 (D): H 9.330 9.330 8.966 0.364 RESID 56 (I): N 109.550 109.550 116.469 -6.919 RESID 56 (I): HA 5.220 5.220 3.930 1.290 RESID 56 (I): CA 59.690 59.690 59.995 -0.305 RESID 56 (I): H 7.690 7.690 7.531 0.159 RESID 57 (A): N 122.390 122.390 123.779 -1.389 RESID 57 (A): HA 5.480 5.480 5.313 0.167 RESID 57 (A): CA 50.940 50.940 50.783 0.156 RESID 57 (A): H 8.000 8.000 7.801 0.199 RESID 59 (I): N 122.950 122.950 127.110 -4.160 RESID 59 (I): HA 4.990 4.990 4.523 0.467 RESID 59 (I): CA 57.190 57.190 57.765 -0.575 RESID 59 (I): H 8.930 8.930 7.395 1.535 RESID 60 (D): N 127.320 127.320 123.341 3.979 RESID 60 (D): HA 5.100 5.100 4.400 0.700 RESID 60 (D): CA 55.100 55.100 54.764 0.336 RESID 60 (D): H 8.360 8.360 7.549 0.811 RESID 61 (V): N 121.040 121.040 118.356 2.684 RESID 61 (V): HA 3.700 3.700 3.671 0.029 RESID 61 (V): CA 64.630 64.630 63.655 0.975 RESID 61 (V): CB 31.590 31.590 32.325 -0.735 RESID 61 (V): H 8.540 8.540 8.591 -0.051 RESID 63 (L): N 121.830 121.830 112.557 9.273 RESID 63 (L): HA 4.400 4.400 4.766 -0.366 RESID 63 (L): CA 52.810 52.810 53.416 -0.606 RESID 63 (L): H 8.960 8.960 7.313 1.647 RESID 64 (D): N 128.450 128.450 119.901 8.549 RESID 64 (D): HA 4.290 4.290 4.305 -0.015 RESID 64 (D): CA 55.940 55.940 55.595 0.345 RESID 64 (D): CB 40.390 40.390 40.012 0.378 RESID 64 (D): H 9.840 9.840 8.861 0.979 RESID 65 (G): N 133.580 133.580 102.949 30.631 RESID 65 (G): H 8.400 8.400 7.973 0.427 RESID 66 (E): N 121.110 121.110 119.098 2.012 RESID 66 (E): HA 4.920 4.920 4.030 0.890 RESID 66 (E): CA 53.100 53.100 56.672 -3.571 RESID 66 (E): H 7.790 7.790 7.898 -0.108 RESID 69 (Y): N 120.020 120.020 117.399 2.621 RESID 69 (Y): HA 4.410 4.410 4.142 0.268 RESID 69 (Y): CA 60.970 60.970 57.980 2.990 RESID 69 (Y): H 6.480 6.480 7.247 -0.767 RESID 71 (V): N 115.000 115.000 121.234 -6.234 RESID 71 (V): H 7.640 7.640 7.755 -0.115 RESID 72 (A): N 122.000 122.000 122.807 -0.807 RESID 72 (A): CB 20.110 20.110 18.000 2.110 RESID 72 (A): H 6.890 6.890 8.147 -1.257 RESID 73 (D): N 116.020 116.020 118.504 -2.484 RESID 73 (D): H 8.610 8.610 7.601 1.009 RESID 74 (I): N 120.950 120.950 121.056 -0.106 RESID 74 (I): H 7.060 7.060 7.628 -0.568 RESID 75 (L): N 119.760 119.760 120.058 -0.298 RESID 75 (L): H 7.460 7.460 8.775 -1.315 RESID 76 (A): N 121.160 121.160 119.436 1.724 RESID 76 (A): H 8.910 8.910 7.842 1.068 RESID 77 (E): N 120.340 120.340 119.974 0.366 RESID 77 (E): H 7.800 7.800 7.614 0.186 RESID 78 (R): N 116.210 116.210 116.071 0.139 RESID 78 (R): H 7.740 7.740 7.460 0.280 RESID 79 (N): N 116.230 116.230 117.324 -1.094 RESID 79 (N): H 8.030 8.030 7.419 0.611 RESID 80 (V): N 121.200 121.200 117.870 3.330 RESID 80 (V): H 8.200 8.200 7.790 0.410 RESID 82 (F): N 113.440 113.440 120.726 -7.286 RESID 82 (F): HA 5.690 5.690 5.141 0.549 RESID 82 (F): CA 55.480 55.480 55.628 -0.148 RESID 82 (F): CB 43.610 43.610 40.710 2.900 RESID 82 (F): H 7.310 7.310 8.393 -1.083 RESID 83 (I): N 115.230 115.230 118.329 -3.099 RESID 83 (I): HA 4.260 4.260 3.518 0.742 RESID 83 (I): CA 59.690 59.690 60.635 -0.945 RESID 83 (I): H 7.880 7.880 7.541 0.339 RESID 84 (F): N 122.680 122.680 122.902 -0.222 RESID 84 (F): HA 6.190 6.190 4.907 1.283 RESID 84 (F): CA 55.470 55.470 56.561 -1.091 RESID 84 (F): H 8.360 8.360 7.840 0.520 RESID 85 (A): N 123.760 123.760 123.505 0.255 RESID 85 (A): HA 5.540 5.540 5.292 0.248 RESID 85 (A): CA 50.940 50.940 51.593 -0.653 RESID 85 (A): H 8.570 8.570 7.848 0.722 RESID 86 (T): N 114.260 114.260 114.419 -0.159 RESID 86 (T): HA 4.290 4.290 4.445 -0.155 RESID 86 (T): CA 56.720 56.720 60.844 -4.124 RESID 86 (T): CB 69.610 69.610 69.270 0.340 RESID 86 (T): H 8.640 8.640 8.663 -0.023 RESID 87 (G): N 112.830 112.830 109.558 3.272 RESID 87 (G): H 8.590 8.590 8.450 0.140 RESID 89 (G): N 111.750 111.750 107.717 4.033 RESID 89 (G): H 8.300 8.300 7.712 0.588 RESID 90 (S): CA 57.970 57.970 59.782 -1.812 RESID 90 (S): H 4.990 4.990 8.321 -3.331 RESID 91 (K): N 122.950 122.950 117.942 5.008 RESID 91 (K): H 8.180 8.180 8.424 -0.244 RESID 92 (G): N 109.390 109.390 110.667 -1.277 RESID 92 (G): H 8.320 8.320 8.207 0.113 RESID 93 (L): N 121.760 121.760 115.452 6.308 RESID 93 (L): CB 42.970 42.970 42.307 0.663 RESID 93 (L): H 7.910 7.910 7.485 0.425 RESID 94 (D): N 122.710 122.710 119.936 2.774 RESID 94 (D): H 7.650 7.650 8.678 -1.028 RESID 95 (T): N 117.650 117.650 114.914 2.736 RESID 95 (T): H 8.210 8.210 8.280 -0.070 RESID 96 (R): N 122.360 122.360 120.116 2.244 RESID 96 (R): H 8.700 8.700 8.870 -0.170 RESID 97 (Y): N 117.080 117.080 118.380 -1.300 RESID 97 (Y): CB 39.220 39.220 39.348 -0.128 RESID 97 (Y): H 8.000 8.000 7.678 0.322 RESID 98 (S): N 114.730 114.730 109.280 5.450 RESID 98 (S): H 7.580 7.580 8.724 -1.144 RESID 99 (N): N 117.230 117.230 115.539 1.691 RESID 99 (N): H 8.600 8.600 8.709 -0.109 RESID 100 (I): N 124.250 124.250 111.563 12.687 RESID 100 (I): H 7.520 7.520 7.678 -0.158 RESID 102 (L): N 121.060 121.060 116.386 4.674 RESID 102 (L): H 7.870 7.870 7.610 0.260 RESID 103 (L): N 126.970 126.970 117.284 9.686 RESID 103 (L): HA 4.620 4.620 4.457 0.163 RESID 103 (L): CA 54.690 54.690 55.349 -0.659 RESID 103 (L): H 9.080 9.080 7.816 1.264 RESID 104 (T): N 118.430 118.430 114.271 4.159 RESID 104 (T): HA 4.760 4.760 4.609 0.151 RESID 104 (T): CA 63.440 63.440 61.297 2.143 RESID 104 (T): H 8.430 8.430 8.404 0.026 RESID 105 (K): N 122.030 122.030 118.472 3.558 RESID 105 (K): HA 4.290 4.290 3.704 0.586 RESID 105 (K): CA 54.690 54.690 56.788 -2.098 RESID 105 (K): H 8.170 8.170 8.218 -0.048 RESID 107 (F): N 118.490 118.490 117.750 0.740 RESID 107 (F): H 7.470 7.470 7.273 0.197 RESID 109 (D): N 124.810 124.810 119.463 5.347 RESID 109 (D): HA 4.710 4.710 4.396 0.314 RESID 109 (D): H 9.130 9.130 8.733 0.397 RESID 110 (S): HA 4.270 4.270 4.411 -0.141 RESID 110 (S): CA 59.690 59.690 59.210 0.480 RESID 111 (E): N 123.780 123.780 121.154 2.626 RESID 111 (E): HA 4.060 4.060 4.027 0.033 RESID 111 (E): CA 58.440 58.440 59.279 -0.839 RESID 111 (E): H 7.410 7.410 8.584 -1.174 RESID 112 (L): N 120.180 120.180 119.581 0.599 RESID 112 (L): HA 3.900 3.900 3.949 -0.049 RESID 112 (L): CA 58.440 58.440 58.057 0.383 RESID 112 (L): H 7.670 7.670 7.899 -0.229 RESID 113 (E): N 118.380 118.380 118.401 -0.021 RESID 113 (E): HA 3.730 3.730 3.931 -0.201 RESID 113 (E): CA 60.940 60.940 58.897 2.043 RESID 113 (E): H 8.530 8.530 7.987 0.543 RESID 114 (A): N 117.790 117.790 121.843 -4.053 RESID 114 (A): HA 4.140 4.140 4.141 -0.001 RESID 114 (A): CA 55.540 55.540 54.870 0.670 RESID 114 (A): CB 18.440 18.440 18.798 -0.358 RESID 114 (A): H 7.480 7.480 7.913 -0.433 RESID 115 (V): N 116.000 116.000 115.677 0.323 RESID 115 (V): HA 4.030 4.030 4.048 -0.018 RESID 115 (V): CA 65.940 65.940 64.524 1.416 RESID 115 (V): H 7.540 7.540 7.816 -0.276 RESID 116 (L): HA 4.280 4.280 4.036 0.244 RESID 116 (L): CA 57.570 57.570 57.716 -0.146 RESID 117 (V): N 119.140 119.140 120.517 -1.377 RESID 117 (V): H 8.200 8.200 7.526 0.674 RESID 120 (S): N 115.730 115.730 116.378 -0.648 RESID 120 (S): H 7.780 7.780 8.305 -0.525 RESID 121 (K): N 120.870 120.870 121.566 -0.696 RESID 121 (K): H 7.540 7.540 8.552 -1.012 RESID 122 (E): N 120.160 120.160 118.341 1.819 RESID 122 (E): H 8.140 8.140 8.686 -0.546 N HA C CA CB H RESID 5 (T): 4.710 ----- ----- ----- ----- 0.109 RESID 6 (E): 2.788 ----- ----- ----- ----- -0.205 RESID 7 (R): -0.842 ----- ----- ----- ----- -0.199 RESID 8 (R): 8.321 0.174 ----- ----- ----- 0.368 RESID 9 (L): 8.362 0.005 ----- ----- ----- 3.277 RESID 10 (R): -1.429 0.502 ----- 3.158 ----- 1.549 RESID 11 (V): 2.393 0.818 ----- ----- ----- 1.005 RESID 12 (L): 0.105 0.286 ----- ----- ----- 0.480 RESID 13 (V): 2.978 0.431 ----- ----- ----- 0.241 RESID 14 (V): 8.621 -0.010 ----- ----- ----- -0.206 RESID 15 (E): 1.904 -0.042 ----- ----- ----- -0.490 RESID 16 (D): 3.397 0.319 ----- ----- ----- 0.472 RESID 17 (E): ----- -0.183 ----- -0.194 ----- ----- RESID 18 (S): 8.864 0.153 ----- ----- ----- 0.040 RESID 19 (M): -3.263 ----- ----- ----- ----- 0.731 RESID 20 (I): 0.937 ----- ----- ----- ----- -0.557 RESID 21 (A): -0.892 ----- ----- ----- 0.600 0.192 RESID 22 (M): -3.496 -0.100 ----- 0.651 ----- 0.168 RESID 23 (L): 0.549 ----- ----- ----- ----- -0.238 RESID 24 (I): 0.641 -0.569 ----- 3.761 -0.198 0.223 RESID 25 (E): -0.036 ----- ----- ----- ----- 0.609 RESID 26 (D): 2.480 ----- ----- ----- ----- 0.791 RESID 27 (T): 1.499 0.220 ----- 3.271 ----- 0.732 RESID 28 (L): -1.863 -0.240 ----- 0.865 ----- 0.266 RESID 29 (C): -1.129 ----- ----- ----- ----- 0.237 RESID 30 (E): 2.315 -0.069 ----- 1.498 ----- 0.190 RESID 31 (L): -1.246 ----- ----- ----- ----- 0.011 RESID 32 (G): -0.175 ----- ----- ----- ----- -0.371 RESID 33 (H): 1.901 0.846 ----- -0.942 3.325 0.254 RESID 34 (E): -4.169 ----- ----- ----- ----- 0.320 RESID 35 (V): 11.029 0.494 ----- ----- ----- 1.034 RESID 36 (A): 3.204 -0.501 ----- ----- 2.737 0.846 RESID 37 (A): -4.964 ----- ----- ----- ----- -0.580 RESID 38 (T): -1.420 ----- ----- ----- ----- 0.120 RESID 39 (A): ----- ----- ----- ----- 3.782 ----- RESID 40 (S): -2.004 0.052 ----- -1.429 ----- 0.663 RESID 41 (R): -9.958 ----- ----- ----- 1.525 -1.286 RESID 42 (M): -1.130 0.298 ----- ----- ----- 0.315 RESID 43 (Q): -0.603 ----- ----- ----- ----- 0.332 RESID 44 (E): -2.301 ----- ----- ----- -2.763 -0.354 RESID 45 (A): -2.157 -0.367 ----- 0.629 2.735 -0.175 RESID 46 (L): -1.585 ----- ----- ----- ----- 0.711 RESID 47 (D): -1.157 ----- ----- ----- ----- -0.800 RESID 48 (I): 0.995 ----- ----- ----- ----- 0.265 RESID 49 (A): -0.327 0.129 ----- 1.340 -0.550 0.851 RESID 50 (R): -4.522 ----- ----- ----- -3.349 -0.702 RESID 51 (K): -3.370 ----- ----- ----- ----- 0.056 RESID 52 (G): 1.571 ----- ----- ----- ----- 1.306 RESID 53 (Q): 2.896 ----- ----- ----- ----- 0.493 RESID 54 (F): 0.276 ----- ----- ----- ----- -0.978 RESID 55 (D): -1.698 ----- ----- ----- ----- 0.364 RESID 56 (I): -6.919 1.290 ----- -0.305 ----- 0.159 RESID 57 (A): -1.389 0.167 ----- 0.156 ----- 0.199 RESID 59 (I): -4.160 0.467 ----- -0.575 ----- 1.535 RESID 60 (D): 3.979 0.700 ----- 0.336 ----- 0.811 RESID 61 (V): 2.684 0.029 ----- 0.975 -0.735 -0.051 RESID 63 (L): 9.273 -0.366 ----- -0.606 ----- 1.647 RESID 64 (D): 8.549 -0.015 ----- 0.345 0.378 0.979 RESID 65 (G): 30.631 ----- ----- ----- ----- 0.427 RESID 66 (E): 2.012 0.890 ----- -3.571 ----- -0.108 RESID 69 (Y): 2.621 0.268 ----- 2.990 ----- -0.767 RESID 71 (V): -6.234 ----- ----- ----- ----- -0.115 RESID 72 (A): -0.807 ----- ----- ----- 2.110 -1.257 RESID 73 (D): -2.484 ----- ----- ----- ----- 1.009 RESID 74 (I): -0.106 ----- ----- ----- ----- -0.568 RESID 75 (L): -0.298 ----- ----- ----- ----- -1.315 RESID 76 (A): 1.724 ----- ----- ----- ----- 1.068 RESID 77 (E): 0.366 ----- ----- ----- ----- 0.186 RESID 78 (R): 0.139 ----- ----- ----- ----- 0.280 RESID 79 (N): -1.094 ----- ----- ----- ----- 0.611 RESID 80 (V): 3.330 ----- ----- ----- ----- 0.410 RESID 82 (F): -7.286 0.549 ----- -0.148 2.900 -1.083 RESID 83 (I): -3.099 0.742 ----- -0.945 ----- 0.339 RESID 84 (F): -0.222 1.283 ----- -1.091 ----- 0.520 RESID 85 (A): 0.255 0.248 ----- -0.653 ----- 0.722 RESID 86 (T): -0.159 -0.155 ----- -4.124 0.340 -0.023 RESID 87 (G): 3.272 ----- ----- ----- ----- 0.140 RESID 89 (G): 4.033 ----- ----- ----- ----- 0.588 RESID 90 (S): ----- ----- ----- -1.812 ----- -3.331 RESID 91 (K): 5.008 ----- ----- ----- ----- -0.244 RESID 92 (G): -1.277 ----- ----- ----- ----- 0.113 RESID 93 (L): 6.308 ----- ----- ----- 0.663 0.425 RESID 94 (D): 2.774 ----- ----- ----- ----- -1.028 RESID 95 (T): 2.736 ----- ----- ----- ----- -0.070 RESID 96 (R): 2.244 ----- ----- ----- ----- -0.170 RESID 97 (Y): -1.300 ----- ----- ----- -0.128 0.322 RESID 98 (S): 5.450 ----- ----- ----- ----- -1.144 RESID 99 (N): 1.691 ----- ----- ----- ----- -0.109 RESID 100 (I): 12.687 ----- ----- ----- ----- -0.158 RESID 102 (L): 4.674 ----- ----- ----- ----- 0.260 RESID 103 (L): 9.686 0.163 ----- -0.659 ----- 1.264 RESID 104 (T): 4.159 0.151 ----- 2.143 ----- 0.026 RESID 105 (K): 3.558 0.586 ----- -2.098 ----- -0.048 RESID 107 (F): 0.740 ----- ----- ----- ----- 0.197 RESID 109 (D): 5.347 0.314 ----- ----- ----- 0.397 RESID 110 (S): ----- -0.141 ----- 0.480 ----- ----- RESID 111 (E): 2.626 0.033 ----- -0.839 ----- -1.174 RESID 112 (L): 0.599 -0.049 ----- 0.383 ----- -0.229 RESID 113 (E): -0.021 -0.201 ----- 2.043 ----- 0.543 RESID 114 (A): -4.053 -0.001 ----- 0.670 -0.358 -0.433 RESID 115 (V): 0.323 -0.018 ----- 1.416 ----- -0.276 RESID 116 (L): ----- 0.244 ----- -0.146 ----- ----- RESID 117 (V): -1.377 ----- ----- ----- ----- 0.674 RESID 120 (S): -0.648 ----- ----- ----- ----- -0.525 RESID 121 (K): -0.696 ----- ----- ----- ----- -1.012 RESID 122 (E): 1.819 ----- ----- ----- ----- -0.546 DATA CS_STAT_INFO N RMS: 5.033 ppm Count: 102 Average Difference: -1.279 +/- 4.892 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 50 Average Difference: -0.203 +/- 0.406 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: 1.725 ppm Count: 36 Average Difference: -0.194 +/- 1.738 ppm DATA CS_STAT_INFO CB RMS: 2.061 ppm Count: 18 Average Difference: -0.723 +/- 1.986 ppm DATA CS_STAT_INFO HN RMS: 0.791 ppm Count: 103 Average Difference: -0.123 +/- 0.786 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 120.725 0.795 RESID 4 (M): H 8.450 8.450 8.377 0.073 RESID 5 (T): N 115.270 115.270 111.839 3.431 RESID 5 (T): H 8.090 8.090 8.271 -0.181 RESID 6 (E): N 123.580 123.580 119.703 3.877 RESID 6 (E): H 8.430 8.430 8.512 -0.082 RESID 7 (R): N 120.850 120.850 118.278 2.572 RESID 7 (R): H 8.030 8.030 7.951 0.079 RESID 8 (R): N 125.410 125.410 117.990 7.420 RESID 8 (R): HA 4.370 4.370 4.460 -0.090 RESID 8 (R): H 8.310 8.310 7.996 0.314 RESID 9 (L): N 130.330 130.330 121.334 8.996 RESID 9 (L): HA 4.610 4.610 4.508 0.102 RESID 9 (L): H 11.100 11.100 8.026 3.074 RESID 10 (R): N 121.420 121.420 123.564 -2.144 RESID 10 (R): HA 5.010 5.010 4.479 0.531 RESID 10 (R): CA 55.940 55.940 54.875 1.065 RESID 10 (R): H 9.620 9.620 8.051 1.569 RESID 11 (V): N 125.110 125.110 120.873 4.237 RESID 11 (V): HA 4.970 4.970 4.887 0.083 RESID 11 (V): H 9.210 9.210 8.524 0.686 RESID 12 (L): N 130.050 130.050 128.537 1.513 RESID 12 (L): HA 4.780 4.780 4.617 0.163 RESID 12 (L): H 8.260 8.260 9.496 -1.236 RESID 13 (V): N 128.060 128.060 126.148 1.912 RESID 13 (V): HA 4.610 4.610 4.295 0.315 RESID 13 (V): H 8.330 8.330 8.057 0.273 RESID 14 (V): N 128.470 128.470 120.512 7.958 RESID 14 (V): HA 4.700 4.700 4.716 -0.016 RESID 14 (V): H 8.840 8.840 8.239 0.601 RESID 15 (E): N 124.840 124.840 125.051 -0.211 RESID 15 (E): HA 4.620 4.620 4.556 0.064 RESID 15 (E): H 7.950 7.950 8.352 -0.402 RESID 16 (D): N 125.840 125.840 121.033 4.807 RESID 16 (D): HA 4.540 4.540 4.517 0.023 RESID 16 (D): H 9.360 9.360 8.737 0.623 RESID 17 (E): HA 4.290 4.290 4.509 -0.219 RESID 17 (E): CA 55.540 55.540 54.676 0.864 RESID 18 (S): N 124.990 124.990 115.948 9.042 RESID 18 (S): HA 4.610 4.610 4.286 0.324 RESID 18 (S): H 8.820 8.820 8.845 -0.025 RESID 19 (M): N 119.940 119.940 120.814 -0.874 RESID 19 (M): H 9.030 9.030 8.096 0.934 RESID 20 (I): N 118.700 118.700 116.622 2.078 RESID 20 (I): H 7.200 7.200 7.492 -0.292 RESID 21 (A): N 123.500 123.500 123.203 0.297 RESID 21 (A): CB 18.860 18.860 18.840 0.021 RESID 21 (A): H 8.370 8.370 7.785 0.585 RESID 22 (M): N 115.790 115.790 119.165 -3.375 RESID 22 (M): HA 4.160 4.160 4.248 -0.088 RESID 22 (M): CA 58.440 58.440 58.288 0.152 RESID 22 (M): H 8.090 8.090 8.222 -0.132 RESID 23 (L): N 120.400 120.400 118.900 1.500 RESID 23 (L): H 7.490 7.490 7.870 -0.380 RESID 24 (I): N 120.840 120.840 119.670 1.170 RESID 24 (I): HA 3.520 3.520 4.017 -0.497 RESID 24 (I): CA 67.190 67.190 63.093 4.097 RESID 24 (I): CB 38.440 38.440 39.376 -0.936 RESID 24 (I): H 8.630 8.630 8.483 0.147 RESID 25 (E): N 119.380 119.380 120.062 -0.682 RESID 25 (E): H 8.550 8.550 7.846 0.704 RESID 26 (D): N 119.700 119.700 116.716 2.984 RESID 26 (D): H 8.890 8.890 7.872 1.018 RESID 27 (T): N 117.460 117.460 117.387 0.073 RESID 27 (T): HA 4.270 4.270 4.125 0.145 RESID 27 (T): CA 68.890 68.890 66.437 2.453 RESID 27 (T): H 8.100 8.100 7.673 0.427 RESID 28 (L): N 120.440 120.440 122.112 -1.672 RESID 28 (L): HA 3.920 3.920 4.327 -0.407 RESID 28 (L): CA 58.440 58.440 57.884 0.556 RESID 28 (L): H 8.610 8.610 8.329 0.281 RESID 29 (C): N 116.920 116.920 118.014 -1.094 RESID 29 (C): H 8.180 8.180 7.777 0.404 RESID 30 (E): N 122.820 122.820 120.075 2.745 RESID 30 (E): HA 4.160 4.160 4.234 -0.074 RESID 30 (E): CA 59.690 59.690 58.224 1.466 RESID 30 (E): H 8.060 8.060 8.068 -0.008 RESID 31 (L): N 116.980 116.980 117.886 -0.906 RESID 31 (L): H 7.660 7.660 7.320 0.340 RESID 32 (G): N 105.410 105.410 106.939 -1.529 RESID 32 (G): H 7.600 7.600 8.035 -0.435 RESID 33 (H): N 119.380 119.380 118.197 1.183 RESID 33 (H): HA 5.130 5.130 4.567 0.563 RESID 33 (H): CA 56.350 56.350 56.520 -0.170 RESID 33 (H): CB 33.470 33.470 30.670 2.800 RESID 33 (H): H 7.780 7.780 7.477 0.303 RESID 34 (E): N 117.930 117.930 120.688 -2.758 RESID 34 (E): H 8.870 8.870 8.375 0.495 RESID 35 (V): N 125.860 125.860 119.096 6.764 RESID 35 (V): HA 4.710 4.710 4.227 0.483 RESID 35 (V): H 8.870 8.870 8.286 0.584 RESID 36 (A): N 132.950 132.950 130.353 2.597 RESID 36 (A): HA 4.200 4.200 4.320 -0.120 RESID 36 (A): CB 23.860 23.860 19.720 4.140 RESID 36 (A): H 9.110 9.110 8.012 1.098 RESID 37 (A): N 115.420 115.420 119.828 -4.408 RESID 37 (A): H 7.480 7.480 7.998 -0.518 RESID 38 (T): N 112.980 112.980 115.688 -2.708 RESID 38 (T): H 8.170 8.170 8.151 0.019 RESID 39 (A): CB 22.610 22.610 18.942 3.668 RESID 40 (S): N 113.630 113.630 116.285 -2.655 RESID 40 (S): HA 4.450 4.450 4.344 0.106 RESID 40 (S): CA 57.480 57.480 59.082 -1.602 RESID 40 (S): H 8.980 8.980 8.678 0.302 RESID 41 (R): N 117.890 117.890 127.383 -9.493 RESID 41 (R): CB 34.110 34.110 32.754 1.357 RESID 41 (R): H 7.340 7.340 8.431 -1.091 RESID 42 (M): N 123.460 123.460 125.120 -1.660 RESID 42 (M): HA 4.040 4.040 3.549 0.491 RESID 42 (M): H 9.340 9.340 8.782 0.558 RESID 43 (Q): N 117.010 117.010 119.744 -2.734 RESID 43 (Q): H 8.940 8.940 8.494 0.446 RESID 44 (E): N 117.430 117.430 119.177 -1.747 RESID 44 (E): CB 26.690 26.690 29.382 -2.692 RESID 44 (E): H 7.160 7.160 8.527 -1.367 RESID 45 (A): N 121.060 121.060 121.858 -0.798 RESID 45 (A): HA 3.680 3.680 4.005 -0.325 RESID 45 (A): CA 55.940 55.940 55.170 0.770 RESID 45 (A): CB 20.940 20.940 18.478 2.462 RESID 45 (A): H 8.220 8.220 8.120 0.100 RESID 46 (L): N 116.750 116.750 118.045 -1.295 RESID 46 (L): H 8.350 8.350 7.815 0.535 RESID 47 (D): N 117.760 117.760 117.400 0.360 RESID 47 (D): H 7.400 7.400 8.111 -0.711 RESID 48 (I): N 118.660 118.660 113.197 5.463 RESID 48 (I): H 8.220 8.220 7.515 0.705 RESID 49 (A): N 123.150 123.150 123.590 -0.440 RESID 49 (A): HA 4.040 4.040 4.094 -0.054 RESID 49 (A): CA 55.940 55.940 54.036 1.904 RESID 49 (A): CB 18.120 18.120 18.822 -0.702 RESID 49 (A): H 8.610 8.610 6.982 1.628 RESID 50 (R): N 113.110 113.110 119.197 -6.087 RESID 50 (R): CB 26.570 26.570 29.846 -3.276 RESID 50 (R): H 7.440 7.440 7.904 -0.464 RESID 51 (K): N 114.910 114.910 118.766 -3.856 RESID 51 (K): H 7.550 7.550 7.533 0.017 RESID 52 (G): N 108.150 108.150 106.315 1.835 RESID 52 (G): H 8.920 8.920 8.318 0.602 RESID 53 (Q): N 120.450 120.450 114.329 6.121 RESID 53 (Q): H 8.320 8.320 8.197 0.123 RESID 54 (F): N 119.090 119.090 119.029 0.061 RESID 54 (F): H 7.180 7.180 7.945 -0.765 RESID 55 (D): N 117.290 117.290 118.052 -0.762 RESID 55 (D): H 9.330 9.330 8.552 0.778 RESID 56 (I): N 109.550 109.550 117.886 -8.336 RESID 56 (I): HA 5.220 5.220 4.441 0.779 RESID 56 (I): CA 59.690 59.690 60.634 -0.944 RESID 56 (I): H 7.690 7.690 8.132 -0.442 RESID 57 (A): N 122.390 122.390 126.455 -4.065 RESID 57 (A): HA 5.480 5.480 5.418 0.062 RESID 57 (A): CA 50.940 50.940 51.243 -0.303 RESID 57 (A): H 8.000 8.000 8.320 -0.320 RESID 59 (I): N 122.950 122.950 129.558 -6.608 RESID 59 (I): HA 4.990 4.990 4.329 0.661 RESID 59 (I): CA 57.190 57.190 59.210 -2.020 RESID 59 (I): H 8.930 8.930 7.664 1.266 RESID 60 (D): N 127.320 127.320 123.472 3.848 RESID 60 (D): HA 5.100 5.100 4.517 0.583 RESID 60 (D): CA 55.100 55.100 54.894 0.206 RESID 60 (D): H 8.360 8.360 7.878 0.482 RESID 61 (V): N 121.040 121.040 118.380 2.660 RESID 61 (V): HA 3.700 3.700 3.581 0.119 RESID 61 (V): CA 64.630 64.630 64.011 0.619 RESID 61 (V): CB 31.590 31.590 31.703 -0.113 RESID 61 (V): H 8.540 8.540 8.211 0.329 RESID 63 (L): N 121.830 121.830 120.980 0.850 RESID 63 (L): HA 4.400 4.400 4.430 -0.030 RESID 63 (L): CA 52.810 52.810 55.423 -2.613 RESID 63 (L): H 8.960 8.960 8.747 0.213 RESID 64 (D): N 128.450 128.450 118.558 9.892 RESID 64 (D): HA 4.290 4.290 4.394 -0.104 RESID 64 (D): CA 55.940 55.940 55.325 0.614 RESID 64 (D): CB 40.390 40.390 40.267 0.123 RESID 64 (D): H 9.840 9.840 8.580 1.260 RESID 65 (G): N 133.580 133.580 104.254 29.326 RESID 65 (G): H 8.400 8.400 8.178 0.222 RESID 66 (E): N 121.110 121.110 119.775 1.335 RESID 66 (E): HA 4.920 4.920 4.120 0.800 RESID 66 (E): CA 53.100 53.100 56.672 -3.572 RESID 66 (E): H 7.790 7.790 7.437 0.353 RESID 69 (Y): N 120.020 120.020 114.891 5.129 RESID 69 (Y): HA 4.410 4.410 4.254 0.156 RESID 69 (Y): CA 60.970 60.970 56.975 3.995 RESID 69 (Y): H 6.480 6.480 7.639 -1.159 RESID 71 (V): N 115.000 115.000 117.232 -2.232 RESID 71 (V): H 7.640 7.640 7.528 0.112 RESID 72 (A): N 122.000 122.000 124.747 -2.747 RESID 72 (A): CB 20.110 20.110 18.060 2.050 RESID 72 (A): H 6.890 6.890 7.813 -0.923 RESID 73 (D): N 116.020 116.020 117.979 -1.959 RESID 73 (D): H 8.610 8.610 7.523 1.087 RESID 74 (I): N 120.950 120.950 120.872 0.078 RESID 74 (I): H 7.060 7.060 7.385 -0.325 RESID 75 (L): N 119.760 119.760 120.622 -0.862 RESID 75 (L): H 7.460 7.460 8.785 -1.325 RESID 76 (A): N 121.160 121.160 119.913 1.247 RESID 76 (A): H 8.910 8.910 7.818 1.092 RESID 77 (E): N 120.340 120.340 118.759 1.581 RESID 77 (E): H 7.800 7.800 8.118 -0.318 RESID 78 (R): N 116.210 116.210 115.289 0.921 RESID 78 (R): H 7.740 7.740 7.996 -0.256 RESID 79 (N): N 116.230 116.230 117.500 -1.270 RESID 79 (N): H 8.030 8.030 8.072 -0.042 RESID 80 (V): N 121.200 121.200 120.385 0.815 RESID 80 (V): H 8.200 8.200 7.048 1.152 RESID 82 (F): N 113.440 113.440 117.686 -4.246 RESID 82 (F): HA 5.690 5.690 4.980 0.710 RESID 82 (F): CA 55.480 55.480 55.095 0.385 RESID 82 (F): CB 43.610 43.610 40.584 3.026 RESID 82 (F): H 7.310 7.310 8.023 -0.713 RESID 83 (I): N 115.230 115.230 118.684 -3.454 RESID 83 (I): HA 4.260 4.260 3.565 0.695 RESID 83 (I): CA 59.690 59.690 60.941 -1.251 RESID 83 (I): H 7.880 7.880 7.441 0.439 RESID 84 (F): N 122.680 122.680 121.799 0.881 RESID 84 (F): HA 6.190 6.190 4.740 1.450 RESID 84 (F): CA 55.470 55.470 57.170 -1.700 RESID 84 (F): H 8.360 8.360 8.559 -0.199 RESID 85 (A): N 123.760 123.760 125.608 -1.848 RESID 85 (A): HA 5.540 5.540 4.953 0.587 RESID 85 (A): CA 50.940 50.940 52.144 -1.204 RESID 85 (A): H 8.570 8.570 8.239 0.331 RESID 86 (T): N 114.260 114.260 116.698 -2.438 RESID 86 (T): HA 4.290 4.290 4.426 -0.136 RESID 86 (T): CA 56.720 56.720 59.706 -2.986 RESID 86 (T): CB 69.610 69.610 70.395 -0.785 RESID 86 (T): H 8.640 8.640 7.396 1.244 RESID 87 (G): N 112.830 112.830 110.476 2.354 RESID 87 (G): H 8.590 8.590 8.847 -0.257 RESID 89 (G): N 111.750 111.750 109.670 2.080 RESID 89 (G): H 8.300 8.300 8.277 0.023 RESID 90 (S): CA 57.970 57.970 57.972 -0.002 RESID 90 (S): H 4.990 4.990 7.914 -2.924 RESID 91 (K): N 122.950 122.950 122.142 0.808 RESID 91 (K): H 8.180 8.180 8.452 -0.272 RESID 92 (G): N 109.390 109.390 106.473 2.917 RESID 92 (G): H 8.320 8.320 8.044 0.276 RESID 93 (L): N 121.760 121.760 121.391 0.369 RESID 93 (L): CB 42.970 42.970 41.699 1.271 RESID 93 (L): H 7.910 7.910 7.903 0.007 RESID 94 (D): N 122.710 122.710 122.541 0.169 RESID 94 (D): H 7.650 7.650 8.610 -0.960 RESID 95 (T): N 117.650 117.650 113.511 4.139 RESID 95 (T): H 8.210 8.210 7.986 0.224 RESID 96 (R): N 122.360 122.360 118.488 3.872 RESID 96 (R): H 8.700 8.700 8.849 -0.149 RESID 97 (Y): N 117.080 117.080 117.184 -0.104 RESID 97 (Y): CB 39.220 39.220 38.658 0.562 RESID 97 (Y): H 8.000 8.000 7.837 0.163 RESID 98 (S): N 114.730 114.730 113.164 1.566 RESID 98 (S): H 7.580 7.580 7.702 -0.122 RESID 99 (N): N 117.230 117.230 112.618 4.612 RESID 99 (N): H 8.600 8.600 8.683 -0.083 RESID 100 (I): N 124.250 124.250 112.571 11.679 RESID 100 (I): H 7.520 7.520 7.446 0.074 RESID 102 (L): N 121.060 121.060 119.227 1.833 RESID 102 (L): H 7.870 7.870 7.565 0.305 RESID 103 (L): N 126.970 126.970 118.783 8.187 RESID 103 (L): HA 4.620 4.620 4.508 0.112 RESID 103 (L): CA 54.690 54.690 54.741 -0.051 RESID 103 (L): H 9.080 9.080 7.975 1.105 RESID 104 (T): N 118.430 118.430 114.976 3.454 RESID 104 (T): HA 4.760 4.760 4.343 0.417 RESID 104 (T): CA 63.440 63.440 62.581 0.859 RESID 104 (T): H 8.430 8.430 8.434 -0.004 RESID 105 (K): N 122.030 122.030 119.451 2.579 RESID 105 (K): HA 4.290 4.290 3.943 0.347 RESID 105 (K): CA 54.690 54.690 56.911 -2.221 RESID 105 (K): H 8.170 8.170 7.599 0.571 RESID 107 (F): N 118.490 118.490 116.561 1.929 RESID 107 (F): H 7.470 7.470 7.353 0.117 RESID 109 (D): N 124.810 124.810 114.747 10.063 RESID 109 (D): HA 4.710 4.710 4.530 0.180 RESID 109 (D): H 9.130 9.130 8.136 0.994 RESID 110 (S): HA 4.270 4.270 4.350 -0.080 RESID 110 (S): CA 59.690 59.690 60.266 -0.576 RESID 111 (E): N 123.780 123.780 120.557 3.223 RESID 111 (E): HA 4.060 4.060 4.165 -0.105 RESID 111 (E): CA 58.440 58.440 59.830 -1.390 RESID 111 (E): H 7.410 7.410 8.721 -1.311 RESID 112 (L): N 120.180 120.180 115.958 4.222 RESID 112 (L): HA 3.900 3.900 4.132 -0.232 RESID 112 (L): CA 58.440 58.440 57.865 0.575 RESID 112 (L): H 7.670 7.670 7.940 -0.270 RESID 113 (E): N 118.380 118.380 120.133 -1.753 RESID 113 (E): HA 3.730 3.730 3.929 -0.199 RESID 113 (E): CA 60.940 60.940 59.261 1.679 RESID 113 (E): H 8.530 8.530 8.697 -0.167 RESID 114 (A): N 117.790 117.790 121.855 -4.065 RESID 114 (A): HA 4.140 4.140 4.145 -0.005 RESID 114 (A): CA 55.540 55.540 55.015 0.525 RESID 114 (A): CB 18.440 18.440 18.639 -0.199 RESID 114 (A): H 7.480 7.480 7.733 -0.253 RESID 115 (V): N 116.000 116.000 114.993 1.007 RESID 115 (V): HA 4.030 4.030 4.092 -0.062 RESID 115 (V): CA 65.940 65.940 65.105 0.835 RESID 115 (V): H 7.540 7.540 7.489 0.051 RESID 116 (L): HA 4.280 4.280 4.191 0.089 RESID 116 (L): CA 57.570 57.570 57.595 -0.025 RESID 117 (V): N 119.140 119.140 113.184 5.956 RESID 117 (V): H 8.200 8.200 8.329 -0.129 RESID 120 (S): N 115.730 115.730 116.176 -0.446 RESID 120 (S): H 7.780 7.780 7.803 -0.023 RESID 121 (K): N 120.870 120.870 119.380 1.490 RESID 121 (K): H 7.540 7.540 7.945 -0.405 RESID 122 (E): N 120.160 120.160 116.707 3.453 RESID 122 (E): H 8.140 8.140 8.810 -0.670 N HA C CA CB H RESID 5 (T): 3.431 ----- ----- ----- ----- -0.181 RESID 6 (E): 3.877 ----- ----- ----- ----- -0.082 RESID 7 (R): 2.572 ----- ----- ----- ----- 0.079 RESID 8 (R): 7.420 -0.090 ----- ----- ----- 0.314 RESID 9 (L): 8.996 0.102 ----- ----- ----- 3.074 RESID 10 (R): -2.144 0.531 ----- 1.065 ----- 1.569 RESID 11 (V): 4.237 0.083 ----- ----- ----- 0.686 RESID 12 (L): 1.513 0.163 ----- ----- ----- -1.236 RESID 13 (V): 1.912 0.315 ----- ----- ----- 0.273 RESID 14 (V): 7.958 -0.016 ----- ----- ----- 0.601 RESID 15 (E): -0.211 0.064 ----- ----- ----- -0.402 RESID 16 (D): 4.807 0.023 ----- ----- ----- 0.623 RESID 17 (E): ----- -0.219 ----- 0.864 ----- ----- RESID 18 (S): 9.042 0.324 ----- ----- ----- -0.025 RESID 19 (M): -0.874 ----- ----- ----- ----- 0.934 RESID 20 (I): 2.078 ----- ----- ----- ----- -0.292 RESID 21 (A): 0.297 ----- ----- ----- 0.021 0.585 RESID 22 (M): -3.375 -0.088 ----- 0.152 ----- -0.132 RESID 23 (L): 1.500 ----- ----- ----- ----- -0.380 RESID 24 (I): 1.170 -0.497 ----- 4.097 -0.936 0.147 RESID 25 (E): -0.682 ----- ----- ----- ----- 0.704 RESID 26 (D): 2.984 ----- ----- ----- ----- 1.018 RESID 27 (T): 0.073 0.145 ----- 2.453 ----- 0.427 RESID 28 (L): -1.672 -0.407 ----- 0.556 ----- 0.281 RESID 29 (C): -1.094 ----- ----- ----- ----- 0.404 RESID 30 (E): 2.745 -0.074 ----- 1.466 ----- -0.008 RESID 31 (L): -0.906 ----- ----- ----- ----- 0.340 RESID 32 (G): -1.529 ----- ----- ----- ----- -0.435 RESID 33 (H): 1.183 0.563 ----- -0.170 2.800 0.303 RESID 34 (E): -2.758 ----- ----- ----- ----- 0.495 RESID 35 (V): 6.764 0.483 ----- ----- ----- 0.584 RESID 36 (A): 2.597 -0.120 ----- ----- 4.140 1.098 RESID 37 (A): -4.408 ----- ----- ----- ----- -0.518 RESID 38 (T): -2.708 ----- ----- ----- ----- 0.019 RESID 39 (A): ----- ----- ----- ----- 3.668 ----- RESID 40 (S): -2.655 0.106 ----- -1.602 ----- 0.302 RESID 41 (R): -9.493 ----- ----- ----- 1.357 -1.091 RESID 42 (M): -1.660 0.491 ----- ----- ----- 0.558 RESID 43 (Q): -2.734 ----- ----- ----- ----- 0.446 RESID 44 (E): -1.747 ----- ----- ----- -2.692 -1.367 RESID 45 (A): -0.798 -0.325 ----- 0.770 2.462 0.100 RESID 46 (L): -1.295 ----- ----- ----- ----- 0.535 RESID 47 (D): 0.360 ----- ----- ----- ----- -0.711 RESID 48 (I): 5.463 ----- ----- ----- ----- 0.705 RESID 49 (A): -0.440 -0.054 ----- 1.904 -0.702 1.628 RESID 50 (R): -6.087 ----- ----- ----- -3.276 -0.464 RESID 51 (K): -3.856 ----- ----- ----- ----- 0.017 RESID 52 (G): 1.835 ----- ----- ----- ----- 0.602 RESID 53 (Q): 6.121 ----- ----- ----- ----- 0.123 RESID 54 (F): 0.061 ----- ----- ----- ----- -0.765 RESID 55 (D): -0.762 ----- ----- ----- ----- 0.778 RESID 56 (I): -8.336 0.779 ----- -0.944 ----- -0.442 RESID 57 (A): -4.065 0.062 ----- -0.303 ----- -0.320 RESID 59 (I): -6.608 0.661 ----- -2.020 ----- 1.266 RESID 60 (D): 3.848 0.583 ----- 0.206 ----- 0.482 RESID 61 (V): 2.660 0.119 ----- 0.619 -0.113 0.329 RESID 63 (L): 0.850 -0.030 ----- -2.613 ----- 0.213 RESID 64 (D): 9.892 -0.104 ----- 0.614 0.123 1.260 RESID 65 (G): 29.326 ----- ----- ----- ----- 0.222 RESID 66 (E): 1.335 0.800 ----- -3.572 ----- 0.353 RESID 69 (Y): 5.129 0.156 ----- 3.995 ----- -1.159 RESID 71 (V): -2.232 ----- ----- ----- ----- 0.112 RESID 72 (A): -2.747 ----- ----- ----- 2.050 -0.923 RESID 73 (D): -1.959 ----- ----- ----- ----- 1.087 RESID 74 (I): 0.078 ----- ----- ----- ----- -0.325 RESID 75 (L): -0.862 ----- ----- ----- ----- -1.325 RESID 76 (A): 1.247 ----- ----- ----- ----- 1.092 RESID 77 (E): 1.581 ----- ----- ----- ----- -0.318 RESID 78 (R): 0.921 ----- ----- ----- ----- -0.256 RESID 79 (N): -1.270 ----- ----- ----- ----- -0.042 RESID 80 (V): 0.815 ----- ----- ----- ----- 1.152 RESID 82 (F): -4.246 0.710 ----- 0.385 3.026 -0.713 RESID 83 (I): -3.454 0.695 ----- -1.251 ----- 0.439 RESID 84 (F): 0.881 1.450 ----- -1.700 ----- -0.199 RESID 85 (A): -1.848 0.587 ----- -1.204 ----- 0.331 RESID 86 (T): -2.438 -0.136 ----- -2.986 -0.785 1.244 RESID 87 (G): 2.354 ----- ----- ----- ----- -0.257 RESID 89 (G): 2.080 ----- ----- ----- ----- 0.023 RESID 90 (S): ----- ----- ----- -0.002 ----- -2.924 RESID 91 (K): 0.808 ----- ----- ----- ----- -0.272 RESID 92 (G): 2.917 ----- ----- ----- ----- 0.276 RESID 93 (L): 0.369 ----- ----- ----- 1.271 0.007 RESID 94 (D): 0.169 ----- ----- ----- ----- -0.960 RESID 95 (T): 4.139 ----- ----- ----- ----- 0.224 RESID 96 (R): 3.872 ----- ----- ----- ----- -0.149 RESID 97 (Y): -0.104 ----- ----- ----- 0.562 0.163 RESID 98 (S): 1.566 ----- ----- ----- ----- -0.122 RESID 99 (N): 4.612 ----- ----- ----- ----- -0.083 RESID 100 (I): 11.679 ----- ----- ----- ----- 0.074 RESID 102 (L): 1.833 ----- ----- ----- ----- 0.305 RESID 103 (L): 8.187 0.112 ----- -0.051 ----- 1.105 RESID 104 (T): 3.454 0.417 ----- 0.859 ----- -0.004 RESID 105 (K): 2.579 0.347 ----- -2.221 ----- 0.571 RESID 107 (F): 1.929 ----- ----- ----- ----- 0.117 RESID 109 (D): 10.063 0.180 ----- ----- ----- 0.994 RESID 110 (S): ----- -0.080 ----- -0.576 ----- ----- RESID 111 (E): 3.223 -0.105 ----- -1.390 ----- -1.311 RESID 112 (L): 4.222 -0.232 ----- 0.575 ----- -0.270 RESID 113 (E): -1.753 -0.199 ----- 1.679 ----- -0.167 RESID 114 (A): -4.065 -0.005 ----- 0.525 -0.199 -0.253 RESID 115 (V): 1.007 -0.062 ----- 0.835 ----- 0.051 RESID 116 (L): ----- 0.089 ----- -0.025 ----- ----- RESID 117 (V): 5.956 ----- ----- ----- ----- -0.129 RESID 120 (S): -0.446 ----- ----- ----- ----- -0.023 RESID 121 (K): 1.490 ----- ----- ----- ----- -0.405 RESID 122 (E): 3.453 ----- ----- ----- ----- -0.670 DATA CS_STAT_INFO N RMS: 4.893 ppm Count: 102 Average Difference: -1.294 +/- 4.742 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 50 Average Difference: -0.180 +/- 0.372 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: 1.687 ppm Count: 36 Average Difference: -0.027 +/- 1.710 ppm DATA CS_STAT_INFO CB RMS: 2.130 ppm Count: 18 Average Difference: -0.710 +/- 2.066 ppm DATA CS_STAT_INFO HN RMS: 0.761 ppm Count: 103 Average Difference: -0.115 +/- 0.756 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.183 3.337 RESID 4 (M): H 8.450 8.450 8.543 -0.093 RESID 5 (T): N 115.270 115.270 108.144 7.126 RESID 5 (T): H 8.090 8.090 8.016 0.074 RESID 6 (E): N 123.580 123.580 119.726 3.854 RESID 6 (E): H 8.430 8.430 8.676 -0.246 RESID 7 (R): N 120.850 120.850 121.919 -1.069 RESID 7 (R): H 8.030 8.030 7.845 0.185 RESID 8 (R): N 125.410 125.410 121.215 4.195 RESID 8 (R): HA 4.370 4.370 4.317 0.053 RESID 8 (R): H 8.310 8.310 8.610 -0.300 RESID 9 (L): N 130.330 130.330 121.079 9.251 RESID 9 (L): HA 4.610 4.610 4.449 0.161 RESID 9 (L): H 11.100 11.100 7.858 3.242 RESID 10 (R): N 121.420 121.420 122.142 -0.722 RESID 10 (R): HA 5.010 5.010 4.545 0.465 RESID 10 (R): CA 55.940 55.940 54.366 1.574 RESID 10 (R): H 9.620 9.620 7.858 1.762 RESID 11 (V): N 125.110 125.110 118.885 6.225 RESID 11 (V): HA 4.970 4.970 4.147 0.823 RESID 11 (V): H 9.210 9.210 8.271 0.939 RESID 12 (L): N 130.050 130.050 128.123 1.927 RESID 12 (L): HA 4.780 4.780 4.432 0.348 RESID 12 (L): H 8.260 8.260 8.007 0.253 RESID 13 (V): N 128.060 128.060 124.866 3.194 RESID 13 (V): HA 4.610 4.610 4.407 0.203 RESID 13 (V): H 8.330 8.330 8.066 0.264 RESID 14 (V): N 128.470 128.470 121.977 6.493 RESID 14 (V): HA 4.700 4.700 4.786 -0.086 RESID 14 (V): H 8.840 8.840 9.031 -0.191 RESID 15 (E): N 124.840 124.840 122.147 2.693 RESID 15 (E): HA 4.620 4.620 4.536 0.084 RESID 15 (E): H 7.950 7.950 7.996 -0.046 RESID 16 (D): N 125.840 125.840 122.796 3.044 RESID 16 (D): HA 4.540 4.540 4.264 0.276 RESID 16 (D): H 9.360 9.360 8.864 0.496 RESID 17 (E): HA 4.290 4.290 4.411 -0.121 RESID 17 (E): CA 55.540 55.540 56.207 -0.667 RESID 18 (S): N 124.990 124.990 115.565 9.425 RESID 18 (S): HA 4.610 4.610 4.515 0.095 RESID 18 (S): H 8.820 8.820 8.705 0.115 RESID 19 (M): N 119.940 119.940 123.106 -3.166 RESID 19 (M): H 9.030 9.030 8.169 0.861 RESID 20 (I): N 118.700 118.700 119.042 -0.342 RESID 20 (I): H 7.200 7.200 7.770 -0.570 RESID 21 (A): N 123.500 123.500 123.261 0.239 RESID 21 (A): CB 18.860 18.860 18.164 0.696 RESID 21 (A): H 8.370 8.370 8.051 0.319 RESID 22 (M): N 115.790 115.790 118.922 -3.132 RESID 22 (M): HA 4.160 4.160 4.205 -0.045 RESID 22 (M): CA 58.440 58.440 58.743 -0.303 RESID 22 (M): H 8.090 8.090 7.657 0.433 RESID 23 (L): N 120.400 120.400 119.298 1.102 RESID 23 (L): H 7.490 7.490 7.571 -0.081 RESID 24 (I): N 120.840 120.840 121.595 -0.755 RESID 24 (I): HA 3.520 3.520 4.120 -0.600 RESID 24 (I): CA 67.190 67.190 63.802 3.388 RESID 24 (I): CB 38.440 38.440 39.158 -0.718 RESID 24 (I): H 8.630 8.630 8.675 -0.045 RESID 25 (E): N 119.380 119.380 119.610 -0.230 RESID 25 (E): H 8.550 8.550 7.967 0.583 RESID 26 (D): N 119.700 119.700 117.003 2.697 RESID 26 (D): H 8.890 8.890 7.808 1.082 RESID 27 (T): N 117.460 117.460 114.870 2.590 RESID 27 (T): HA 4.270 4.270 4.022 0.248 RESID 27 (T): CA 68.890 68.890 64.981 3.909 RESID 27 (T): H 8.100 8.100 7.239 0.861 RESID 28 (L): N 120.440 120.440 123.471 -3.031 RESID 28 (L): HA 3.920 3.920 4.141 -0.221 RESID 28 (L): CA 58.440 58.440 58.058 0.382 RESID 28 (L): H 8.610 8.610 8.820 -0.210 RESID 29 (C): N 116.920 116.920 116.870 0.050 RESID 29 (C): H 8.180 8.180 7.870 0.310 RESID 30 (E): N 122.820 122.820 119.266 3.554 RESID 30 (E): HA 4.160 4.160 4.208 -0.048 RESID 30 (E): CA 59.690 59.690 58.268 1.422 RESID 30 (E): H 8.060 8.060 7.724 0.336 RESID 31 (L): N 116.980 116.980 118.307 -1.327 RESID 31 (L): H 7.660 7.660 8.049 -0.389 RESID 32 (G): N 105.410 105.410 104.569 0.841 RESID 32 (G): H 7.600 7.600 8.303 -0.703 RESID 33 (H): N 119.380 119.380 117.930 1.450 RESID 33 (H): HA 5.130 5.130 4.212 0.918 RESID 33 (H): CA 56.350 56.350 58.108 -1.758 RESID 33 (H): CB 33.470 33.470 30.033 3.437 RESID 33 (H): H 7.780 7.780 7.636 0.144 RESID 34 (E): N 117.930 117.930 121.203 -3.273 RESID 34 (E): H 8.870 8.870 8.082 0.788 RESID 35 (V): N 125.860 125.860 117.122 8.738 RESID 35 (V): HA 4.710 4.710 4.196 0.514 RESID 35 (V): H 8.870 8.870 8.149 0.721 RESID 36 (A): N 132.950 132.950 129.011 3.939 RESID 36 (A): HA 4.200 4.200 4.253 -0.053 RESID 36 (A): CB 23.860 23.860 19.565 4.295 RESID 36 (A): H 9.110 9.110 8.172 0.938 RESID 37 (A): N 115.420 115.420 120.698 -5.278 RESID 37 (A): H 7.480 7.480 7.935 -0.455 RESID 38 (T): N 112.980 112.980 116.194 -3.214 RESID 38 (T): H 8.170 8.170 8.357 -0.187 RESID 39 (A): CB 22.610 22.610 18.937 3.673 RESID 40 (S): N 113.630 113.630 116.870 -3.240 RESID 40 (S): HA 4.450 4.450 4.474 -0.024 RESID 40 (S): CA 57.480 57.480 59.015 -1.535 RESID 40 (S): H 8.980 8.980 8.682 0.298 RESID 41 (R): N 117.890 117.890 127.085 -9.195 RESID 41 (R): CB 34.110 34.110 32.916 1.194 RESID 41 (R): H 7.340 7.340 7.998 -0.658 RESID 42 (M): N 123.460 123.460 124.490 -1.030 RESID 42 (M): HA 4.040 4.040 3.544 0.496 RESID 42 (M): H 9.340 9.340 8.641 0.699 RESID 43 (Q): N 117.010 117.010 119.697 -2.687 RESID 43 (Q): H 8.940 8.940 8.277 0.663 RESID 44 (E): N 117.430 117.430 119.295 -1.865 RESID 44 (E): CB 26.690 26.690 28.994 -2.304 RESID 44 (E): H 7.160 7.160 8.591 -1.431 RESID 45 (A): N 121.060 121.060 121.234 -0.174 RESID 45 (A): HA 3.680 3.680 4.104 -0.424 RESID 45 (A): CA 55.940 55.940 55.214 0.726 RESID 45 (A): CB 20.940 20.940 18.451 2.489 RESID 45 (A): H 8.220 8.220 7.711 0.509 RESID 46 (L): N 116.750 116.750 118.830 -2.080 RESID 46 (L): H 8.350 8.350 7.747 0.603 RESID 47 (D): N 117.760 117.760 118.755 -0.995 RESID 47 (D): H 7.400 7.400 8.038 -0.638 RESID 48 (I): N 118.660 118.660 114.424 4.236 RESID 48 (I): H 8.220 8.220 7.920 0.300 RESID 49 (A): N 123.150 123.150 124.322 -1.172 RESID 49 (A): HA 4.040 4.040 3.864 0.176 RESID 49 (A): CA 55.940 55.940 53.562 2.378 RESID 49 (A): CB 18.120 18.120 19.501 -1.381 RESID 49 (A): H 8.610 8.610 7.235 1.375 RESID 50 (R): N 113.110 113.110 119.102 -5.992 RESID 50 (R): CB 26.570 26.570 29.458 -2.888 RESID 50 (R): H 7.440 7.440 7.717 -0.277 RESID 51 (K): N 114.910 114.910 117.899 -2.989 RESID 51 (K): H 7.550 7.550 7.846 -0.296 RESID 52 (G): N 108.150 108.150 106.317 1.833 RESID 52 (G): H 8.920 8.920 7.587 1.333 RESID 53 (Q): N 120.450 120.450 117.442 3.008 RESID 53 (Q): H 8.320 8.320 7.954 0.366 RESID 54 (F): N 119.090 119.090 117.593 1.497 RESID 54 (F): H 7.180 7.180 8.289 -1.109 RESID 55 (D): N 117.290 117.290 118.015 -0.725 RESID 55 (D): H 9.330 9.330 8.620 0.710 RESID 56 (I): N 109.550 109.550 116.478 -6.928 RESID 56 (I): HA 5.220 5.220 4.144 1.076 RESID 56 (I): CA 59.690 59.690 59.377 0.313 RESID 56 (I): H 7.690 7.690 6.992 0.698 RESID 57 (A): N 122.390 122.390 123.057 -0.667 RESID 57 (A): HA 5.480 5.480 5.514 -0.034 RESID 57 (A): CA 50.940 50.940 51.169 -0.229 RESID 57 (A): H 8.000 8.000 8.138 -0.138 RESID 59 (I): N 122.950 122.950 128.832 -5.882 RESID 59 (I): HA 4.990 4.990 4.517 0.473 RESID 59 (I): CA 57.190 57.190 59.800 -2.610 RESID 59 (I): H 8.930 8.930 7.625 1.306 RESID 60 (D): N 127.320 127.320 121.917 5.403 RESID 60 (D): HA 5.100 5.100 4.362 0.738 RESID 60 (D): CA 55.100 55.100 53.808 1.292 RESID 60 (D): H 8.360 8.360 7.450 0.910 RESID 61 (V): N 121.040 121.040 118.384 2.656 RESID 61 (V): HA 3.700 3.700 3.780 -0.080 RESID 61 (V): CA 64.630 64.630 63.665 0.965 RESID 61 (V): CB 31.590 31.590 30.634 0.956 RESID 61 (V): H 8.540 8.540 8.538 0.002 RESID 63 (L): N 121.830 121.830 120.539 1.291 RESID 63 (L): HA 4.400 4.400 4.631 -0.231 RESID 63 (L): CA 52.810 52.810 54.185 -1.375 RESID 63 (L): H 8.960 8.960 7.421 1.539 RESID 64 (D): N 128.450 128.450 120.817 7.633 RESID 64 (D): HA 4.290 4.290 4.337 -0.047 RESID 64 (D): CA 55.940 55.940 55.565 0.375 RESID 64 (D): CB 40.390 40.390 40.225 0.165 RESID 64 (D): H 9.840 9.840 8.999 0.841 RESID 65 (G): N 133.580 133.580 102.898 30.682 RESID 65 (G): H 8.400 8.400 8.059 0.341 RESID 66 (E): N 121.110 121.110 119.001 2.109 RESID 66 (E): HA 4.920 4.920 4.047 0.873 RESID 66 (E): CA 53.100 53.100 56.427 -3.327 RESID 66 (E): H 7.790 7.790 8.045 -0.255 RESID 69 (Y): N 120.020 120.020 116.182 3.838 RESID 69 (Y): HA 4.410 4.410 4.168 0.242 RESID 69 (Y): CA 60.970 60.970 57.140 3.830 RESID 69 (Y): H 6.480 6.480 7.410 -0.930 RESID 71 (V): N 115.000 115.000 121.734 -6.734 RESID 71 (V): H 7.640 7.640 7.682 -0.042 RESID 72 (A): N 122.000 122.000 122.594 -0.594 RESID 72 (A): CB 20.110 20.110 17.852 2.258 RESID 72 (A): H 6.890 6.890 7.953 -1.063 RESID 73 (D): N 116.020 116.020 118.328 -2.308 RESID 73 (D): H 8.610 8.610 7.501 1.109 RESID 74 (I): N 120.950 120.950 122.197 -1.247 RESID 74 (I): H 7.060 7.060 7.836 -0.776 RESID 75 (L): N 119.760 119.760 119.218 0.542 RESID 75 (L): H 7.460 7.460 8.689 -1.229 RESID 76 (A): N 121.160 121.160 121.296 -0.136 RESID 76 (A): H 8.910 8.910 7.948 0.962 RESID 77 (E): N 120.340 120.340 118.993 1.347 RESID 77 (E): H 7.800 7.800 7.845 -0.045 RESID 78 (R): N 116.210 116.210 116.450 -0.240 RESID 78 (R): H 7.740 7.740 7.393 0.347 RESID 79 (N): N 116.230 116.230 119.835 -3.605 RESID 79 (N): H 8.030 8.030 8.233 -0.203 RESID 80 (V): N 121.200 121.200 122.677 -1.477 RESID 80 (V): H 8.200 8.200 7.825 0.375 RESID 82 (F): N 113.440 113.440 120.416 -6.976 RESID 82 (F): HA 5.690 5.690 5.151 0.539 RESID 82 (F): CA 55.480 55.480 56.118 -0.638 RESID 82 (F): CB 43.610 43.610 40.517 3.093 RESID 82 (F): H 7.310 7.310 7.876 -0.566 RESID 83 (I): N 115.230 115.230 118.129 -2.899 RESID 83 (I): HA 4.260 4.260 3.517 0.743 RESID 83 (I): CA 59.690 59.690 61.200 -1.510 RESID 83 (I): H 7.880 7.880 7.567 0.313 RESID 84 (F): N 122.680 122.680 123.927 -1.247 RESID 84 (F): HA 6.190 6.190 5.039 1.151 RESID 84 (F): CA 55.470 55.470 57.229 -1.759 RESID 84 (F): H 8.360 8.360 8.517 -0.157 RESID 85 (A): N 123.760 123.760 124.523 -0.763 RESID 85 (A): HA 5.540 5.540 5.306 0.234 RESID 85 (A): CA 50.940 50.940 52.323 -1.383 RESID 85 (A): H 8.570 8.570 7.920 0.650 RESID 86 (T): N 114.260 114.260 115.967 -1.707 RESID 86 (T): HA 4.290 4.290 4.713 -0.423 RESID 86 (T): CA 56.720 56.720 60.710 -3.990 RESID 86 (T): CB 69.610 69.610 70.931 -1.321 RESID 86 (T): H 8.640 8.640 8.733 -0.093 RESID 87 (G): N 112.830 112.830 109.044 3.786 RESID 87 (G): H 8.590 8.590 8.731 -0.141 RESID 89 (G): N 111.750 111.750 110.082 1.668 RESID 89 (G): H 8.300 8.300 8.252 0.048 RESID 90 (S): CA 57.970 57.970 59.063 -1.093 RESID 90 (S): H 4.990 4.990 7.444 -2.454 RESID 91 (K): N 122.950 122.950 121.393 1.557 RESID 91 (K): H 8.180 8.180 8.676 -0.496 RESID 92 (G): N 109.390 109.390 107.527 1.863 RESID 92 (G): H 8.320 8.320 8.249 0.071 RESID 93 (L): N 121.760 121.760 117.829 3.931 RESID 93 (L): CB 42.970 42.970 41.520 1.450 RESID 93 (L): H 7.910 7.910 7.552 0.358 RESID 94 (D): N 122.710 122.710 119.375 3.335 RESID 94 (D): H 7.650 7.650 8.152 -0.502 RESID 95 (T): N 117.650 117.650 112.052 5.598 RESID 95 (T): H 8.210 8.210 8.064 0.146 RESID 96 (R): N 122.360 122.360 119.846 2.514 RESID 96 (R): H 8.700 8.700 8.961 -0.261 RESID 97 (Y): N 117.080 117.080 119.374 -2.294 RESID 97 (Y): CB 39.220 39.220 39.094 0.126 RESID 97 (Y): H 8.000 8.000 7.847 0.153 RESID 98 (S): N 114.730 114.730 111.066 3.664 RESID 98 (S): H 7.580 7.580 8.251 -0.671 RESID 99 (N): N 117.230 117.230 117.536 -0.306 RESID 99 (N): H 8.600 8.600 8.470 0.130 RESID 100 (I): N 124.250 124.250 116.328 7.922 RESID 100 (I): H 7.520 7.520 7.814 -0.294 RESID 102 (L): N 121.060 121.060 119.830 1.230 RESID 102 (L): H 7.870 7.870 7.645 0.225 RESID 103 (L): N 126.970 126.970 122.633 4.337 RESID 103 (L): HA 4.620 4.620 4.627 -0.007 RESID 103 (L): CA 54.690 54.690 53.857 0.833 RESID 103 (L): H 9.080 9.080 8.012 1.068 RESID 104 (T): N 118.430 118.430 113.524 4.906 RESID 104 (T): HA 4.760 4.760 4.513 0.247 RESID 104 (T): CA 63.440 63.440 61.145 2.295 RESID 104 (T): H 8.430 8.430 8.575 -0.145 RESID 105 (K): N 122.030 122.030 120.154 1.876 RESID 105 (K): HA 4.290 4.290 4.114 0.176 RESID 105 (K): CA 54.690 54.690 56.853 -2.163 RESID 105 (K): H 8.170 8.170 8.137 0.033 RESID 107 (F): N 118.490 118.490 115.595 2.895 RESID 107 (F): H 7.470 7.470 8.102 -0.632 RESID 109 (D): N 124.810 124.810 119.575 5.235 RESID 109 (D): HA 4.710 4.710 4.311 0.399 RESID 109 (D): H 9.130 9.130 8.901 0.229 RESID 110 (S): HA 4.270 4.270 4.347 -0.077 RESID 110 (S): CA 59.690 59.690 59.286 0.404 RESID 111 (E): N 123.780 123.780 121.233 2.547 RESID 111 (E): HA 4.060 4.060 3.854 0.206 RESID 111 (E): CA 58.440 58.440 60.240 -1.800 RESID 111 (E): H 7.410 7.410 8.317 -0.907 RESID 112 (L): N 120.180 120.180 118.386 1.794 RESID 112 (L): HA 3.900 3.900 3.884 0.016 RESID 112 (L): CA 58.440 58.440 57.584 0.856 RESID 112 (L): H 7.670 7.670 7.935 -0.265 RESID 113 (E): N 118.380 118.380 118.522 -0.142 RESID 113 (E): HA 3.730 3.730 3.858 -0.128 RESID 113 (E): CA 60.940 60.940 59.390 1.550 RESID 113 (E): H 8.530 8.530 8.279 0.251 RESID 114 (A): N 117.790 117.790 119.774 -1.984 RESID 114 (A): HA 4.140 4.140 4.064 0.076 RESID 114 (A): CA 55.540 55.540 54.893 0.647 RESID 114 (A): CB 18.440 18.440 18.847 -0.407 RESID 114 (A): H 7.480 7.480 8.120 -0.640 RESID 115 (V): N 116.000 116.000 114.540 1.460 RESID 115 (V): HA 4.030 4.030 4.167 -0.137 RESID 115 (V): CA 65.940 65.940 64.058 1.883 RESID 115 (V): H 7.540 7.540 7.337 0.203 RESID 116 (L): HA 4.280 4.280 4.221 0.059 RESID 116 (L): CA 57.570 57.570 56.962 0.608 RESID 117 (V): N 119.140 119.140 117.704 1.436 RESID 117 (V): H 8.200 8.200 7.363 0.837 RESID 120 (S): N 115.730 115.730 114.833 0.897 RESID 120 (S): H 7.780 7.780 7.091 0.689 RESID 121 (K): N 120.870 120.870 118.809 2.061 RESID 121 (K): H 7.540 7.540 8.495 -0.955 RESID 122 (E): N 120.160 120.160 119.284 0.876 RESID 122 (E): H 8.140 8.140 8.327 -0.187 N HA C CA CB H RESID 5 (T): 7.126 ----- ----- ----- ----- 0.074 RESID 6 (E): 3.854 ----- ----- ----- ----- -0.246 RESID 7 (R): -1.069 ----- ----- ----- ----- 0.185 RESID 8 (R): 4.195 0.053 ----- ----- ----- -0.300 RESID 9 (L): 9.251 0.161 ----- ----- ----- 3.242 RESID 10 (R): -0.722 0.465 ----- 1.574 ----- 1.762 RESID 11 (V): 6.225 0.823 ----- ----- ----- 0.939 RESID 12 (L): 1.927 0.348 ----- ----- ----- 0.253 RESID 13 (V): 3.194 0.203 ----- ----- ----- 0.264 RESID 14 (V): 6.493 -0.086 ----- ----- ----- -0.191 RESID 15 (E): 2.693 0.084 ----- ----- ----- -0.046 RESID 16 (D): 3.044 0.276 ----- ----- ----- 0.496 RESID 17 (E): ----- -0.121 ----- -0.667 ----- ----- RESID 18 (S): 9.425 0.095 ----- ----- ----- 0.115 RESID 19 (M): -3.166 ----- ----- ----- ----- 0.861 RESID 20 (I): -0.342 ----- ----- ----- ----- -0.570 RESID 21 (A): 0.239 ----- ----- ----- 0.696 0.319 RESID 22 (M): -3.132 -0.045 ----- -0.303 ----- 0.433 RESID 23 (L): 1.102 ----- ----- ----- ----- -0.081 RESID 24 (I): -0.755 -0.600 ----- 3.388 -0.718 -0.045 RESID 25 (E): -0.230 ----- ----- ----- ----- 0.583 RESID 26 (D): 2.697 ----- ----- ----- ----- 1.082 RESID 27 (T): 2.590 0.248 ----- 3.909 ----- 0.861 RESID 28 (L): -3.031 -0.221 ----- 0.382 ----- -0.210 RESID 29 (C): 0.050 ----- ----- ----- ----- 0.310 RESID 30 (E): 3.554 -0.048 ----- 1.422 ----- 0.336 RESID 31 (L): -1.327 ----- ----- ----- ----- -0.389 RESID 32 (G): 0.841 ----- ----- ----- ----- -0.703 RESID 33 (H): 1.450 0.918 ----- -1.758 3.437 0.144 RESID 34 (E): -3.273 ----- ----- ----- ----- 0.788 RESID 35 (V): 8.738 0.514 ----- ----- ----- 0.721 RESID 36 (A): 3.939 -0.053 ----- ----- 4.295 0.938 RESID 37 (A): -5.278 ----- ----- ----- ----- -0.455 RESID 38 (T): -3.214 ----- ----- ----- ----- -0.187 RESID 39 (A): ----- ----- ----- ----- 3.673 ----- RESID 40 (S): -3.240 -0.024 ----- -1.535 ----- 0.298 RESID 41 (R): -9.195 ----- ----- ----- 1.194 -0.658 RESID 42 (M): -1.030 0.496 ----- ----- ----- 0.699 RESID 43 (Q): -2.687 ----- ----- ----- ----- 0.663 RESID 44 (E): -1.865 ----- ----- ----- -2.304 -1.431 RESID 45 (A): -0.174 -0.424 ----- 0.726 2.489 0.509 RESID 46 (L): -2.080 ----- ----- ----- ----- 0.603 RESID 47 (D): -0.995 ----- ----- ----- ----- -0.638 RESID 48 (I): 4.236 ----- ----- ----- ----- 0.300 RESID 49 (A): -1.172 0.176 ----- 2.378 -1.381 1.375 RESID 50 (R): -5.992 ----- ----- ----- -2.888 -0.277 RESID 51 (K): -2.989 ----- ----- ----- ----- -0.296 RESID 52 (G): 1.833 ----- ----- ----- ----- 1.333 RESID 53 (Q): 3.008 ----- ----- ----- ----- 0.366 RESID 54 (F): 1.497 ----- ----- ----- ----- -1.109 RESID 55 (D): -0.725 ----- ----- ----- ----- 0.710 RESID 56 (I): -6.928 1.076 ----- 0.313 ----- 0.698 RESID 57 (A): -0.667 -0.034 ----- -0.229 ----- -0.138 RESID 59 (I): -5.882 0.473 ----- -2.610 ----- 1.306 RESID 60 (D): 5.403 0.738 ----- 1.292 ----- 0.910 RESID 61 (V): 2.656 -0.080 ----- 0.965 0.956 0.002 RESID 63 (L): 1.291 -0.231 ----- -1.375 ----- 1.539 RESID 64 (D): 7.633 -0.047 ----- 0.375 0.165 0.841 RESID 65 (G): 30.682 ----- ----- ----- ----- 0.341 RESID 66 (E): 2.109 0.873 ----- -3.327 ----- -0.255 RESID 69 (Y): 3.838 0.242 ----- 3.830 ----- -0.930 RESID 71 (V): -6.734 ----- ----- ----- ----- -0.042 RESID 72 (A): -0.594 ----- ----- ----- 2.258 -1.063 RESID 73 (D): -2.308 ----- ----- ----- ----- 1.109 RESID 74 (I): -1.247 ----- ----- ----- ----- -0.776 RESID 75 (L): 0.542 ----- ----- ----- ----- -1.229 RESID 76 (A): -0.136 ----- ----- ----- ----- 0.962 RESID 77 (E): 1.347 ----- ----- ----- ----- -0.045 RESID 78 (R): -0.240 ----- ----- ----- ----- 0.347 RESID 79 (N): -3.605 ----- ----- ----- ----- -0.203 RESID 80 (V): -1.477 ----- ----- ----- ----- 0.375 RESID 82 (F): -6.976 0.539 ----- -0.638 3.093 -0.566 RESID 83 (I): -2.899 0.743 ----- -1.510 ----- 0.313 RESID 84 (F): -1.247 1.151 ----- -1.759 ----- -0.157 RESID 85 (A): -0.763 0.234 ----- -1.383 ----- 0.650 RESID 86 (T): -1.707 -0.423 ----- -3.990 -1.321 -0.093 RESID 87 (G): 3.786 ----- ----- ----- ----- -0.141 RESID 89 (G): 1.668 ----- ----- ----- ----- 0.048 RESID 90 (S): ----- ----- ----- -1.093 ----- -2.454 RESID 91 (K): 1.557 ----- ----- ----- ----- -0.496 RESID 92 (G): 1.863 ----- ----- ----- ----- 0.071 RESID 93 (L): 3.931 ----- ----- ----- 1.450 0.358 RESID 94 (D): 3.335 ----- ----- ----- ----- -0.502 RESID 95 (T): 5.598 ----- ----- ----- ----- 0.146 RESID 96 (R): 2.514 ----- ----- ----- ----- -0.261 RESID 97 (Y): -2.294 ----- ----- ----- 0.126 0.153 RESID 98 (S): 3.664 ----- ----- ----- ----- -0.671 RESID 99 (N): -0.306 ----- ----- ----- ----- 0.130 RESID 100 (I): 7.922 ----- ----- ----- ----- -0.294 RESID 102 (L): 1.230 ----- ----- ----- ----- 0.225 RESID 103 (L): 4.337 -0.007 ----- 0.833 ----- 1.068 RESID 104 (T): 4.906 0.247 ----- 2.295 ----- -0.145 RESID 105 (K): 1.876 0.176 ----- -2.163 ----- 0.033 RESID 107 (F): 2.895 ----- ----- ----- ----- -0.632 RESID 109 (D): 5.235 0.399 ----- ----- ----- 0.229 RESID 110 (S): ----- -0.077 ----- 0.404 ----- ----- RESID 111 (E): 2.547 0.206 ----- -1.800 ----- -0.907 RESID 112 (L): 1.794 0.016 ----- 0.856 ----- -0.265 RESID 113 (E): -0.142 -0.128 ----- 1.550 ----- 0.251 RESID 114 (A): -1.984 0.076 ----- 0.647 -0.407 -0.640 RESID 115 (V): 1.460 -0.137 ----- 1.883 ----- 0.203 RESID 116 (L): ----- 0.059 ----- 0.608 ----- ----- RESID 117 (V): 1.436 ----- ----- ----- ----- 0.837 RESID 120 (S): 0.897 ----- ----- ----- ----- 0.689 RESID 121 (K): 2.061 ----- ----- ----- ----- -0.955 RESID 122 (E): 0.876 ----- ----- ----- ----- -0.187 DATA CS_STAT_INFO N RMS: 4.774 ppm Count: 102 Average Difference: -1.114 +/- 4.665 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 50 Average Difference: -0.194 +/- 0.383 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: 1.880 ppm Count: 36 Average Difference: -0.097 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 2.206 ppm Count: 18 Average Difference: -0.823 +/- 2.106 ppm DATA CS_STAT_INFO HN RMS: 0.754 ppm Count: 103 Average Difference: -0.130 +/- 0.746 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.122 3.398 RESID 4 (M): H 8.450 8.450 8.117 0.333 RESID 5 (T): N 115.270 115.270 111.102 4.168 RESID 5 (T): H 8.090 8.090 8.223 -0.133 RESID 6 (E): N 123.580 123.580 119.717 3.863 RESID 6 (E): H 8.430 8.430 8.480 -0.050 RESID 7 (R): N 120.850 120.850 117.580 3.270 RESID 7 (R): H 8.030 8.030 7.885 0.145 RESID 8 (R): N 125.410 125.410 121.012 4.398 RESID 8 (R): HA 4.370 4.370 4.714 -0.344 RESID 8 (R): H 8.310 8.310 8.484 -0.174 RESID 9 (L): N 130.330 130.330 118.544 11.786 RESID 9 (L): HA 4.610 4.610 3.922 0.688 RESID 9 (L): H 11.100 11.100 7.506 3.594 RESID 10 (R): N 121.420 121.420 116.501 4.919 RESID 10 (R): HA 5.010 5.010 4.243 0.767 RESID 10 (R): CA 55.940 55.940 53.499 2.441 RESID 10 (R): H 9.620 9.620 7.928 1.692 RESID 11 (V): N 125.110 125.110 118.116 6.994 RESID 11 (V): HA 4.970 4.970 4.603 0.367 RESID 11 (V): H 9.210 9.210 8.474 0.736 RESID 12 (L): N 130.050 130.050 128.364 1.686 RESID 12 (L): HA 4.780 4.780 4.572 0.208 RESID 12 (L): H 8.260 8.260 8.136 0.124 RESID 13 (V): N 128.060 128.060 124.341 3.719 RESID 13 (V): HA 4.610 4.610 4.386 0.224 RESID 13 (V): H 8.330 8.330 7.993 0.337 RESID 14 (V): N 128.470 128.470 118.077 10.393 RESID 14 (V): HA 4.700 4.700 4.747 -0.047 RESID 14 (V): H 8.840 8.840 8.490 0.350 RESID 15 (E): N 124.840 124.840 123.504 1.336 RESID 15 (E): HA 4.620 4.620 4.689 -0.069 RESID 15 (E): H 7.950 7.950 8.276 -0.326 RESID 16 (D): N 125.840 125.840 121.438 4.402 RESID 16 (D): HA 4.540 4.540 4.233 0.307 RESID 16 (D): H 9.360 9.360 8.868 0.492 RESID 17 (E): HA 4.290 4.290 4.486 -0.196 RESID 17 (E): CA 55.540 55.540 55.609 -0.069 RESID 18 (S): N 124.990 124.990 115.726 9.264 RESID 18 (S): HA 4.610 4.610 4.315 0.295 RESID 18 (S): H 8.820 8.820 8.787 0.033 RESID 19 (M): N 119.940 119.940 119.803 0.137 RESID 19 (M): H 9.030 9.030 8.086 0.944 RESID 20 (I): N 118.700 118.700 118.045 0.655 RESID 20 (I): H 7.200 7.200 7.478 -0.278 RESID 21 (A): N 123.500 123.500 124.122 -0.622 RESID 21 (A): CB 18.860 18.860 18.117 0.743 RESID 21 (A): H 8.370 8.370 7.463 0.907 RESID 22 (M): N 115.790 115.790 119.638 -3.848 RESID 22 (M): HA 4.160 4.160 4.204 -0.044 RESID 22 (M): CA 58.440 58.440 58.441 -0.001 RESID 22 (M): H 8.090 8.090 8.114 -0.024 RESID 23 (L): N 120.400 120.400 119.149 1.251 RESID 23 (L): H 7.490 7.490 7.966 -0.476 RESID 24 (I): N 120.840 120.840 119.282 1.558 RESID 24 (I): HA 3.520 3.520 4.089 -0.569 RESID 24 (I): CA 67.190 67.190 63.431 3.759 RESID 24 (I): CB 38.440 38.440 39.501 -1.061 RESID 24 (I): H 8.630 8.630 8.617 0.013 RESID 25 (E): N 119.380 119.380 120.244 -0.864 RESID 25 (E): H 8.550 8.550 7.848 0.702 RESID 26 (D): N 119.700 119.700 117.124 2.576 RESID 26 (D): H 8.890 8.890 7.805 1.085 RESID 27 (T): N 117.460 117.460 115.522 1.938 RESID 27 (T): HA 4.270 4.270 3.973 0.297 RESID 27 (T): CA 68.890 68.890 65.347 3.543 RESID 27 (T): H 8.100 8.100 7.130 0.970 RESID 28 (L): N 120.440 120.440 123.193 -2.753 RESID 28 (L): HA 3.920 3.920 4.007 -0.087 RESID 28 (L): CA 58.440 58.440 57.735 0.705 RESID 28 (L): H 8.610 8.610 8.955 -0.345 RESID 29 (C): N 116.920 116.920 115.927 0.993 RESID 29 (C): H 8.180 8.180 7.865 0.315 RESID 30 (E): N 122.820 122.820 119.919 2.901 RESID 30 (E): HA 4.160 4.160 4.189 -0.029 RESID 30 (E): CA 59.690 59.690 58.652 1.038 RESID 30 (E): H 8.060 8.060 7.701 0.359 RESID 31 (L): N 116.980 116.980 118.312 -1.332 RESID 31 (L): H 7.660 7.660 7.680 -0.020 RESID 32 (G): N 105.410 105.410 104.918 0.492 RESID 32 (G): H 7.600 7.600 8.377 -0.777 RESID 33 (H): N 119.380 119.380 117.518 1.862 RESID 33 (H): HA 5.130 5.130 4.391 0.739 RESID 33 (H): CA 56.350 56.350 57.141 -0.791 RESID 33 (H): CB 33.470 33.470 30.227 3.243 RESID 33 (H): H 7.780 7.780 7.691 0.089 RESID 34 (E): N 117.930 117.930 120.958 -3.028 RESID 34 (E): H 8.870 8.870 8.323 0.547 RESID 35 (V): N 125.860 125.860 116.762 9.098 RESID 35 (V): HA 4.710 4.710 4.205 0.505 RESID 35 (V): H 8.870 8.870 7.919 0.951 RESID 36 (A): N 132.950 132.950 130.157 2.793 RESID 36 (A): HA 4.200 4.200 4.913 -0.713 RESID 36 (A): CB 23.860 23.860 21.239 2.621 RESID 36 (A): H 9.110 9.110 8.252 0.858 RESID 37 (A): N 115.420 115.420 121.810 -6.390 RESID 37 (A): H 7.480 7.480 8.021 -0.541 RESID 38 (T): N 112.980 112.980 111.862 1.118 RESID 38 (T): H 8.170 8.170 8.108 0.062 RESID 39 (A): CB 22.610 22.610 18.959 3.651 RESID 40 (S): N 113.630 113.630 116.204 -2.574 RESID 40 (S): HA 4.450 4.450 4.374 0.076 RESID 40 (S): CA 57.480 57.480 58.932 -1.452 RESID 40 (S): H 8.980 8.980 8.555 0.425 RESID 41 (R): N 117.890 117.890 127.594 -9.704 RESID 41 (R): CB 34.110 34.110 32.834 1.276 RESID 41 (R): H 7.340 7.340 8.277 -0.937 RESID 42 (M): N 123.460 123.460 125.117 -1.657 RESID 42 (M): HA 4.040 4.040 3.697 0.343 RESID 42 (M): H 9.340 9.340 8.937 0.403 RESID 43 (Q): N 117.010 117.010 119.684 -2.674 RESID 43 (Q): H 8.940 8.940 8.452 0.488 RESID 44 (E): N 117.430 117.430 118.946 -1.516 RESID 44 (E): CB 26.690 26.690 29.424 -2.733 RESID 44 (E): H 7.160 7.160 8.441 -1.281 RESID 45 (A): N 121.060 121.060 122.435 -1.375 RESID 45 (A): HA 3.680 3.680 4.027 -0.347 RESID 45 (A): CA 55.940 55.940 55.291 0.649 RESID 45 (A): CB 20.940 20.940 18.478 2.462 RESID 45 (A): H 8.220 8.220 8.470 -0.249 RESID 46 (L): N 116.750 116.750 117.914 -1.164 RESID 46 (L): H 8.350 8.350 7.580 0.770 RESID 47 (D): N 117.760 117.760 119.916 -2.156 RESID 47 (D): H 7.400 7.400 8.166 -0.766 RESID 48 (I): N 118.660 118.660 114.999 3.661 RESID 48 (I): H 8.220 8.220 7.646 0.574 RESID 49 (A): N 123.150 123.150 123.607 -0.457 RESID 49 (A): HA 4.040 4.040 4.009 0.031 RESID 49 (A): CA 55.940 55.940 53.712 2.228 RESID 49 (A): CB 18.120 18.120 19.052 -0.932 RESID 49 (A): H 8.610 8.610 7.172 1.438 RESID 50 (R): N 113.110 113.110 118.505 -5.395 RESID 50 (R): CB 26.570 26.570 29.974 -3.404 RESID 50 (R): H 7.440 7.440 8.467 -1.027 RESID 51 (K): N 114.910 114.910 117.693 -2.783 RESID 51 (K): H 7.550 7.550 7.728 -0.178 RESID 52 (G): N 108.150 108.150 107.217 0.933 RESID 52 (G): H 8.920 8.920 8.191 0.729 RESID 53 (Q): N 120.450 120.450 123.606 -3.156 RESID 53 (Q): H 8.320 8.320 8.347 -0.027 RESID 54 (F): N 119.090 119.090 115.413 3.677 RESID 54 (F): H 7.180 7.180 7.466 -0.286 RESID 55 (D): N 117.290 117.290 119.988 -2.698 RESID 55 (D): H 9.330 9.330 8.057 1.273 RESID 56 (I): N 109.550 109.550 117.483 -7.933 RESID 56 (I): HA 5.220 5.220 4.436 0.784 RESID 56 (I): CA 59.690 59.690 60.052 -0.362 RESID 56 (I): H 7.690 7.690 8.276 -0.586 RESID 57 (A): N 122.390 122.390 124.661 -2.271 RESID 57 (A): HA 5.480 5.480 5.727 -0.247 RESID 57 (A): CA 50.940 50.940 50.992 -0.052 RESID 57 (A): H 8.000 8.000 8.314 -0.314 RESID 59 (I): N 122.950 122.950 129.478 -6.528 RESID 59 (I): HA 4.990 4.990 4.396 0.594 RESID 59 (I): CA 57.190 57.190 59.900 -2.710 RESID 59 (I): H 8.930 8.930 8.059 0.871 RESID 60 (D): N 127.320 127.320 123.497 3.823 RESID 60 (D): HA 5.100 5.100 4.689 0.411 RESID 60 (D): CA 55.100 55.100 52.668 2.432 RESID 60 (D): H 8.360 8.360 7.959 0.401 RESID 61 (V): N 121.040 121.040 116.888 4.152 RESID 61 (V): HA 3.700 3.700 3.613 0.087 RESID 61 (V): CA 64.630 64.630 63.641 0.989 RESID 61 (V): CB 31.590 31.590 30.616 0.974 RESID 61 (V): H 8.540 8.540 8.032 0.508 RESID 63 (L): N 121.830 121.830 121.674 0.156 RESID 63 (L): HA 4.400 4.400 4.598 -0.198 RESID 63 (L): CA 52.810 52.810 54.403 -1.593 RESID 63 (L): H 8.960 8.960 8.246 0.714 RESID 64 (D): N 128.450 128.450 120.490 7.960 RESID 64 (D): HA 4.290 4.290 4.322 -0.032 RESID 64 (D): CA 55.940 55.940 55.602 0.338 RESID 64 (D): CB 40.390 40.390 40.133 0.257 RESID 64 (D): H 9.840 9.840 9.024 0.816 RESID 65 (G): N 133.580 133.580 103.179 30.401 RESID 65 (G): H 8.400 8.400 8.024 0.376 RESID 66 (E): N 121.110 121.110 119.424 1.686 RESID 66 (E): HA 4.920 4.920 3.903 1.017 RESID 66 (E): CA 53.100 53.100 56.398 -3.297 RESID 66 (E): H 7.790 7.790 7.855 -0.065 RESID 69 (Y): N 120.020 120.020 118.516 1.504 RESID 69 (Y): HA 4.410 4.410 4.169 0.241 RESID 69 (Y): CA 60.970 60.970 57.158 3.812 RESID 69 (Y): H 6.480 6.480 7.799 -1.319 RESID 71 (V): N 115.000 115.000 121.646 -6.646 RESID 71 (V): H 7.640 7.640 7.629 0.011 RESID 72 (A): N 122.000 122.000 123.210 -1.210 RESID 72 (A): CB 20.110 20.110 17.735 2.375 RESID 72 (A): H 6.890 6.890 7.817 -0.927 RESID 73 (D): N 116.020 116.020 118.422 -2.402 RESID 73 (D): H 8.610 8.610 7.549 1.061 RESID 74 (I): N 120.950 120.950 120.744 0.206 RESID 74 (I): H 7.060 7.060 7.396 -0.336 RESID 75 (L): N 119.760 119.760 120.777 -1.017 RESID 75 (L): H 7.460 7.460 8.758 -1.298 RESID 76 (A): N 121.160 121.160 119.627 1.533 RESID 76 (A): H 8.910 8.910 7.918 0.992 RESID 77 (E): N 120.340 120.340 120.017 0.323 RESID 77 (E): H 7.800 7.800 8.349 -0.549 RESID 78 (R): N 116.210 116.210 118.103 -1.893 RESID 78 (R): H 7.740 7.740 8.279 -0.539 RESID 79 (N): N 116.230 116.230 118.848 -2.618 RESID 79 (N): H 8.030 8.030 8.087 -0.057 RESID 80 (V): N 121.200 121.200 123.359 -2.159 RESID 80 (V): H 8.200 8.200 7.617 0.583 RESID 82 (F): N 113.440 113.440 119.634 -6.194 RESID 82 (F): HA 5.690 5.690 4.982 0.708 RESID 82 (F): CA 55.480 55.480 55.651 -0.171 RESID 82 (F): CB 43.610 43.610 40.362 3.248 RESID 82 (F): H 7.310 7.310 7.663 -0.353 RESID 83 (I): N 115.230 115.230 118.343 -3.113 RESID 83 (I): HA 4.260 4.260 3.709 0.551 RESID 83 (I): CA 59.690 59.690 59.677 0.013 RESID 83 (I): H 7.880 7.880 7.895 -0.015 RESID 84 (F): N 122.680 122.680 122.226 0.454 RESID 84 (F): HA 6.190 6.190 4.602 1.588 RESID 84 (F): CA 55.470 55.470 56.580 -1.110 RESID 84 (F): H 8.360 8.360 7.959 0.401 RESID 85 (A): N 123.760 123.760 123.199 0.561 RESID 85 (A): HA 5.540 5.540 4.696 0.844 RESID 85 (A): CA 50.940 50.940 52.293 -1.353 RESID 85 (A): H 8.570 8.570 7.898 0.672 RESID 86 (T): N 114.260 114.260 115.290 -1.030 RESID 86 (T): HA 4.290 4.290 4.441 -0.151 RESID 86 (T): CA 56.720 56.720 60.918 -4.198 RESID 86 (T): CB 69.610 69.610 69.706 -0.096 RESID 86 (T): H 8.640 8.640 8.248 0.392 RESID 87 (G): N 112.830 112.830 110.221 2.609 RESID 87 (G): H 8.590 8.590 8.737 -0.147 RESID 89 (G): N 111.750 111.750 110.458 1.292 RESID 89 (G): H 8.300 8.300 8.152 0.148 RESID 90 (S): CA 57.970 57.970 57.877 0.093 RESID 90 (S): H 4.990 4.990 7.903 -2.913 RESID 91 (K): N 122.950 122.950 122.196 0.754 RESID 91 (K): H 8.180 8.180 8.804 -0.624 RESID 92 (G): N 109.390 109.390 106.893 2.497 RESID 92 (G): H 8.320 8.320 7.988 0.332 RESID 93 (L): N 121.760 121.760 123.696 -1.936 RESID 93 (L): CB 42.970 42.970 42.733 0.237 RESID 93 (L): H 7.910 7.910 7.735 0.175 RESID 94 (D): N 122.710 122.710 122.270 0.440 RESID 94 (D): H 7.650 7.650 7.930 -0.280 RESID 95 (T): N 117.650 117.650 116.053 1.597 RESID 95 (T): H 8.210 8.210 7.923 0.287 RESID 96 (R): N 122.360 122.360 122.450 -0.090 RESID 96 (R): H 8.700 8.700 9.076 -0.376 RESID 97 (Y): N 117.080 117.080 118.842 -1.762 RESID 97 (Y): CB 39.220 39.220 38.496 0.724 RESID 97 (Y): H 8.000 8.000 7.830 0.170 RESID 98 (S): N 114.730 114.730 112.411 2.319 RESID 98 (S): H 7.580 7.580 7.771 -0.191 RESID 99 (N): N 117.230 117.230 116.144 1.086 RESID 99 (N): H 8.600 8.600 8.427 0.173 RESID 100 (I): N 124.250 124.250 117.764 6.486 RESID 100 (I): H 7.520 7.520 8.039 -0.519 RESID 102 (L): N 121.060 121.060 120.594 0.466 RESID 102 (L): H 7.870 7.870 7.565 0.305 RESID 103 (L): N 126.970 126.970 119.874 7.096 RESID 103 (L): HA 4.620 4.620 4.832 -0.212 RESID 103 (L): CA 54.690 54.690 54.409 0.281 RESID 103 (L): H 9.080 9.080 7.837 1.243 RESID 104 (T): N 118.430 118.430 111.420 7.010 RESID 104 (T): HA 4.760 4.760 4.444 0.316 RESID 104 (T): CA 63.440 63.440 62.316 1.124 RESID 104 (T): H 8.430 8.430 8.142 0.288 RESID 105 (K): N 122.030 122.030 119.753 2.277 RESID 105 (K): HA 4.290 4.290 4.791 -0.501 RESID 105 (K): CA 54.690 54.690 55.461 -0.771 RESID 105 (K): H 8.170 8.170 8.148 0.022 RESID 107 (F): N 118.490 118.490 116.743 1.747 RESID 107 (F): H 7.470 7.470 7.843 -0.373 RESID 109 (D): N 124.810 124.810 116.745 8.065 RESID 109 (D): HA 4.710 4.710 4.683 0.027 RESID 109 (D): H 9.130 9.130 8.811 0.319 RESID 110 (S): HA 4.270 4.270 4.303 -0.033 RESID 110 (S): CA 59.690 59.690 60.304 -0.614 RESID 111 (E): N 123.780 123.780 120.413 3.367 RESID 111 (E): HA 4.060 4.060 3.937 0.123 RESID 111 (E): CA 58.440 58.440 59.717 -1.277 RESID 111 (E): H 7.410 7.410 8.524 -1.114 RESID 112 (L): N 120.180 120.180 118.849 1.331 RESID 112 (L): HA 3.900 3.900 3.835 0.065 RESID 112 (L): CA 58.440 58.440 58.113 0.327 RESID 112 (L): H 7.670 7.670 7.956 -0.286 RESID 113 (E): N 118.380 118.380 118.590 -0.210 RESID 113 (E): HA 3.730 3.730 3.871 -0.141 RESID 113 (E): CA 60.940 60.940 59.118 1.822 RESID 113 (E): H 8.530 8.530 8.074 0.456 RESID 114 (A): N 117.790 117.790 121.127 -3.337 RESID 114 (A): HA 4.140 4.140 4.093 0.047 RESID 114 (A): CA 55.540 55.540 55.053 0.486 RESID 114 (A): CB 18.440 18.440 18.838 -0.398 RESID 114 (A): H 7.480 7.480 7.482 -0.002 RESID 115 (V): N 116.000 116.000 113.511 2.489 RESID 115 (V): HA 4.030 4.030 4.168 -0.138 RESID 115 (V): CA 65.940 65.940 63.570 2.370 RESID 115 (V): H 7.540 7.540 7.928 -0.388 RESID 116 (L): HA 4.280 4.280 4.039 0.241 RESID 116 (L): CA 57.570 57.570 58.327 -0.756 RESID 117 (V): N 119.140 119.140 119.760 -0.620 RESID 117 (V): H 8.200 8.200 7.712 0.488 RESID 120 (S): N 115.730 115.730 116.891 -1.161 RESID 120 (S): H 7.780 7.780 8.207 -0.427 RESID 121 (K): N 120.870 120.870 124.957 -4.087 RESID 121 (K): H 7.540 7.540 8.577 -1.037 RESID 122 (E): N 120.160 120.160 117.751 2.409 RESID 122 (E): H 8.140 8.140 8.427 -0.287 N HA C CA CB H RESID 5 (T): 4.168 ----- ----- ----- ----- -0.133 RESID 6 (E): 3.863 ----- ----- ----- ----- -0.050 RESID 7 (R): 3.270 ----- ----- ----- ----- 0.145 RESID 8 (R): 4.398 -0.344 ----- ----- ----- -0.174 RESID 9 (L): 11.786 0.688 ----- ----- ----- 3.594 RESID 10 (R): 4.919 0.767 ----- 2.441 ----- 1.692 RESID 11 (V): 6.994 0.367 ----- ----- ----- 0.736 RESID 12 (L): 1.686 0.208 ----- ----- ----- 0.124 RESID 13 (V): 3.719 0.224 ----- ----- ----- 0.337 RESID 14 (V): 10.393 -0.047 ----- ----- ----- 0.350 RESID 15 (E): 1.336 -0.069 ----- ----- ----- -0.326 RESID 16 (D): 4.402 0.307 ----- ----- ----- 0.492 RESID 17 (E): ----- -0.196 ----- -0.069 ----- ----- RESID 18 (S): 9.264 0.295 ----- ----- ----- 0.033 RESID 19 (M): 0.137 ----- ----- ----- ----- 0.944 RESID 20 (I): 0.655 ----- ----- ----- ----- -0.278 RESID 21 (A): -0.622 ----- ----- ----- 0.743 0.907 RESID 22 (M): -3.848 -0.044 ----- -0.001 ----- -0.024 RESID 23 (L): 1.251 ----- ----- ----- ----- -0.476 RESID 24 (I): 1.558 -0.569 ----- 3.759 -1.061 0.013 RESID 25 (E): -0.864 ----- ----- ----- ----- 0.702 RESID 26 (D): 2.576 ----- ----- ----- ----- 1.085 RESID 27 (T): 1.938 0.297 ----- 3.543 ----- 0.970 RESID 28 (L): -2.753 -0.087 ----- 0.705 ----- -0.345 RESID 29 (C): 0.993 ----- ----- ----- ----- 0.315 RESID 30 (E): 2.901 -0.029 ----- 1.038 ----- 0.359 RESID 31 (L): -1.332 ----- ----- ----- ----- -0.020 RESID 32 (G): 0.492 ----- ----- ----- ----- -0.777 RESID 33 (H): 1.862 0.739 ----- -0.791 3.243 0.089 RESID 34 (E): -3.028 ----- ----- ----- ----- 0.547 RESID 35 (V): 9.098 0.505 ----- ----- ----- 0.951 RESID 36 (A): 2.793 -0.713 ----- ----- 2.621 0.858 RESID 37 (A): -6.390 ----- ----- ----- ----- -0.541 RESID 38 (T): 1.118 ----- ----- ----- ----- 0.062 RESID 39 (A): ----- ----- ----- ----- 3.651 ----- RESID 40 (S): -2.574 0.076 ----- -1.452 ----- 0.425 RESID 41 (R): -9.704 ----- ----- ----- 1.276 -0.937 RESID 42 (M): -1.657 0.343 ----- ----- ----- 0.403 RESID 43 (Q): -2.674 ----- ----- ----- ----- 0.488 RESID 44 (E): -1.516 ----- ----- ----- -2.733 -1.281 RESID 45 (A): -1.375 -0.347 ----- 0.649 2.462 -0.249 RESID 46 (L): -1.164 ----- ----- ----- ----- 0.770 RESID 47 (D): -2.156 ----- ----- ----- ----- -0.766 RESID 48 (I): 3.661 ----- ----- ----- ----- 0.574 RESID 49 (A): -0.457 0.031 ----- 2.228 -0.932 1.438 RESID 50 (R): -5.395 ----- ----- ----- -3.404 -1.027 RESID 51 (K): -2.783 ----- ----- ----- ----- -0.178 RESID 52 (G): 0.933 ----- ----- ----- ----- 0.729 RESID 53 (Q): -3.156 ----- ----- ----- ----- -0.027 RESID 54 (F): 3.677 ----- ----- ----- ----- -0.286 RESID 55 (D): -2.698 ----- ----- ----- ----- 1.273 RESID 56 (I): -7.933 0.784 ----- -0.362 ----- -0.586 RESID 57 (A): -2.271 -0.247 ----- -0.052 ----- -0.314 RESID 59 (I): -6.528 0.594 ----- -2.710 ----- 0.871 RESID 60 (D): 3.823 0.411 ----- 2.432 ----- 0.401 RESID 61 (V): 4.152 0.087 ----- 0.989 0.974 0.508 RESID 63 (L): 0.156 -0.198 ----- -1.593 ----- 0.714 RESID 64 (D): 7.960 -0.032 ----- 0.338 0.257 0.816 RESID 65 (G): 30.401 ----- ----- ----- ----- 0.376 RESID 66 (E): 1.686 1.017 ----- -3.297 ----- -0.065 RESID 69 (Y): 1.504 0.241 ----- 3.812 ----- -1.319 RESID 71 (V): -6.646 ----- ----- ----- ----- 0.011 RESID 72 (A): -1.210 ----- ----- ----- 2.375 -0.927 RESID 73 (D): -2.402 ----- ----- ----- ----- 1.061 RESID 74 (I): 0.206 ----- ----- ----- ----- -0.336 RESID 75 (L): -1.017 ----- ----- ----- ----- -1.298 RESID 76 (A): 1.533 ----- ----- ----- ----- 0.992 RESID 77 (E): 0.323 ----- ----- ----- ----- -0.549 RESID 78 (R): -1.893 ----- ----- ----- ----- -0.539 RESID 79 (N): -2.618 ----- ----- ----- ----- -0.057 RESID 80 (V): -2.159 ----- ----- ----- ----- 0.583 RESID 82 (F): -6.194 0.708 ----- -0.171 3.248 -0.353 RESID 83 (I): -3.113 0.551 ----- 0.013 ----- -0.015 RESID 84 (F): 0.454 1.588 ----- -1.110 ----- 0.401 RESID 85 (A): 0.561 0.844 ----- -1.353 ----- 0.672 RESID 86 (T): -1.030 -0.151 ----- -4.198 -0.096 0.392 RESID 87 (G): 2.609 ----- ----- ----- ----- -0.147 RESID 89 (G): 1.292 ----- ----- ----- ----- 0.148 RESID 90 (S): ----- ----- ----- 0.093 ----- -2.913 RESID 91 (K): 0.754 ----- ----- ----- ----- -0.624 RESID 92 (G): 2.497 ----- ----- ----- ----- 0.332 RESID 93 (L): -1.936 ----- ----- ----- 0.237 0.175 RESID 94 (D): 0.440 ----- ----- ----- ----- -0.280 RESID 95 (T): 1.597 ----- ----- ----- ----- 0.287 RESID 96 (R): -0.090 ----- ----- ----- ----- -0.376 RESID 97 (Y): -1.762 ----- ----- ----- 0.724 0.170 RESID 98 (S): 2.319 ----- ----- ----- ----- -0.191 RESID 99 (N): 1.086 ----- ----- ----- ----- 0.173 RESID 100 (I): 6.486 ----- ----- ----- ----- -0.519 RESID 102 (L): 0.466 ----- ----- ----- ----- 0.305 RESID 103 (L): 7.096 -0.212 ----- 0.281 ----- 1.243 RESID 104 (T): 7.010 0.316 ----- 1.124 ----- 0.288 RESID 105 (K): 2.277 -0.501 ----- -0.771 ----- 0.022 RESID 107 (F): 1.747 ----- ----- ----- ----- -0.373 RESID 109 (D): 8.065 0.027 ----- ----- ----- 0.319 RESID 110 (S): ----- -0.033 ----- -0.614 ----- ----- RESID 111 (E): 3.367 0.123 ----- -1.277 ----- -1.114 RESID 112 (L): 1.331 0.065 ----- 0.327 ----- -0.286 RESID 113 (E): -0.210 -0.141 ----- 1.822 ----- 0.456 RESID 114 (A): -3.337 0.047 ----- 0.486 -0.398 -0.002 RESID 115 (V): 2.489 -0.138 ----- 2.370 ----- -0.388 RESID 116 (L): ----- 0.241 ----- -0.756 ----- ----- RESID 117 (V): -0.620 ----- ----- ----- ----- 0.488 RESID 120 (S): -1.161 ----- ----- ----- ----- -0.427 RESID 121 (K): -4.087 ----- ----- ----- ----- -1.037 RESID 122 (E): 2.409 ----- ----- ----- ----- -0.287 DATA CS_STAT_INFO N RMS: 4.923 ppm Count: 102 Average Difference: -1.010 +/- 4.842 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 50 Average Difference: -0.176 +/- 0.435 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: 1.820 ppm Count: 36 Average Difference: -0.219 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 2.081 ppm Count: 18 Average Difference: -0.733 +/- 2.005 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 103 Average Difference: -0.104 +/- 0.768 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 123.190 -1.670 RESID 4 (M): H 8.450 8.450 8.205 0.245 RESID 5 (T): N 115.270 115.270 113.443 1.827 RESID 5 (T): H 8.090 8.090 8.047 0.043 RESID 6 (E): N 123.580 123.580 119.603 3.977 RESID 6 (E): H 8.430 8.430 8.669 -0.239 RESID 7 (R): N 120.850 120.850 120.937 -0.087 RESID 7 (R): H 8.030 8.030 8.439 -0.409 RESID 8 (R): N 125.410 125.410 118.284 7.126 RESID 8 (R): HA 4.370 4.370 4.085 0.285 RESID 8 (R): H 8.310 8.310 7.991 0.319 RESID 9 (L): N 130.330 130.330 117.897 12.433 RESID 9 (L): HA 4.610 4.610 4.444 0.166 RESID 9 (L): H 11.100 11.100 7.362 3.738 RESID 10 (R): N 121.420 121.420 119.880 1.540 RESID 10 (R): HA 5.010 5.010 4.672 0.338 RESID 10 (R): CA 55.940 55.940 54.917 1.022 RESID 10 (R): H 9.620 9.620 8.883 0.737 RESID 11 (V): N 125.110 125.110 118.195 6.915 RESID 11 (V): HA 4.970 4.970 4.467 0.503 RESID 11 (V): H 9.210 9.210 8.484 0.726 RESID 12 (L): N 130.050 130.050 128.341 1.709 RESID 12 (L): HA 4.780 4.780 4.809 -0.029 RESID 12 (L): H 8.260 8.260 9.025 -0.765 RESID 13 (V): N 128.060 128.060 124.269 3.791 RESID 13 (V): HA 4.610 4.610 4.170 0.440 RESID 13 (V): H 8.330 8.330 8.535 -0.205 RESID 14 (V): N 128.470 128.470 123.870 4.600 RESID 14 (V): HA 4.700 4.700 4.492 0.208 RESID 14 (V): H 8.840 8.840 8.963 -0.123 RESID 15 (E): N 124.840 124.840 120.816 4.024 RESID 15 (E): HA 4.620 4.620 4.445 0.175 RESID 15 (E): H 7.950 7.950 8.265 -0.315 RESID 16 (D): N 125.840 125.840 120.084 5.756 RESID 16 (D): HA 4.540 4.540 4.551 -0.011 RESID 16 (D): H 9.360 9.360 8.569 0.791 RESID 17 (E): HA 4.290 4.290 4.311 -0.021 RESID 17 (E): CA 55.540 55.540 56.695 -1.155 RESID 18 (S): N 124.990 124.990 120.418 4.572 RESID 18 (S): HA 4.610 4.610 4.121 0.489 RESID 18 (S): H 8.820 8.820 8.957 -0.137 RESID 19 (M): N 119.940 119.940 120.922 -0.982 RESID 19 (M): H 9.030 9.030 8.188 0.842 RESID 20 (I): N 118.700 118.700 119.631 -0.931 RESID 20 (I): H 7.200 7.200 7.942 -0.742 RESID 21 (A): N 123.500 123.500 122.701 0.799 RESID 21 (A): CB 18.860 18.860 18.335 0.525 RESID 21 (A): H 8.370 8.370 8.186 0.184 RESID 22 (M): N 115.790 115.790 118.769 -2.979 RESID 22 (M): HA 4.160 4.160 4.273 -0.113 RESID 22 (M): CA 58.440 58.440 58.381 0.059 RESID 22 (M): H 8.090 8.090 7.626 0.464 RESID 23 (L): N 120.400 120.400 118.772 1.628 RESID 23 (L): H 7.490 7.490 7.641 -0.151 RESID 24 (I): N 120.840 120.840 119.065 1.775 RESID 24 (I): HA 3.520 3.520 4.134 -0.614 RESID 24 (I): CA 67.190 67.190 62.497 4.693 RESID 24 (I): CB 38.440 38.440 39.702 -1.262 RESID 24 (I): H 8.630 8.630 8.076 0.554 RESID 25 (E): N 119.380 119.380 120.268 -0.888 RESID 25 (E): H 8.550 8.550 7.796 0.754 RESID 26 (D): N 119.700 119.700 118.183 1.517 RESID 26 (D): H 8.890 8.890 7.993 0.897 RESID 27 (T): N 117.460 117.460 115.680 1.780 RESID 27 (T): HA 4.270 4.270 4.150 0.120 RESID 27 (T): CA 68.890 68.890 66.005 2.885 RESID 27 (T): H 8.100 8.100 7.675 0.425 RESID 28 (L): N 120.440 120.440 122.126 -1.686 RESID 28 (L): HA 3.920 3.920 4.401 -0.481 RESID 28 (L): CA 58.440 58.440 57.576 0.864 RESID 28 (L): H 8.610 8.610 8.093 0.517 RESID 29 (C): N 116.920 116.920 117.798 -0.878 RESID 29 (C): H 8.180 8.180 7.541 0.639 RESID 30 (E): N 122.820 122.820 120.949 1.871 RESID 30 (E): HA 4.160 4.160 4.294 -0.134 RESID 30 (E): CA 59.690 59.690 58.049 1.641 RESID 30 (E): H 8.060 8.060 8.075 -0.015 RESID 31 (L): N 116.980 116.980 117.331 -0.351 RESID 31 (L): H 7.660 7.660 7.583 0.077 RESID 32 (G): N 105.410 105.410 103.600 1.810 RESID 32 (G): H 7.600 7.600 7.887 -0.287 RESID 33 (H): N 119.380 119.380 119.071 0.309 RESID 33 (H): HA 5.130 5.130 4.230 0.900 RESID 33 (H): CA 56.350 56.350 57.642 -1.292 RESID 33 (H): CB 33.470 33.470 29.738 3.732 RESID 33 (H): H 7.780 7.780 8.118 -0.338 RESID 34 (E): N 117.930 117.930 125.588 -7.658 RESID 34 (E): H 8.870 8.870 8.049 0.821 RESID 35 (V): N 125.860 125.860 119.193 6.667 RESID 35 (V): HA 4.710 4.710 4.162 0.548 RESID 35 (V): H 8.870 8.870 8.410 0.460 RESID 36 (A): N 132.950 132.950 132.639 0.311 RESID 36 (A): HA 4.200 4.200 4.470 -0.270 RESID 36 (A): CB 23.860 23.860 19.725 4.135 RESID 36 (A): H 9.110 9.110 8.639 0.471 RESID 37 (A): N 115.420 115.420 119.672 -4.252 RESID 37 (A): H 7.480 7.480 7.673 -0.193 RESID 38 (T): N 112.980 112.980 113.020 -0.040 RESID 38 (T): H 8.170 8.170 8.371 -0.201 RESID 39 (A): CB 22.610 22.610 18.808 3.802 RESID 40 (S): N 113.630 113.630 116.554 -2.924 RESID 40 (S): HA 4.450 4.450 4.679 -0.229 RESID 40 (S): CA 57.480 57.480 58.383 -0.903 RESID 40 (S): H 8.980 8.980 8.694 0.286 RESID 41 (R): N 117.890 117.890 128.160 -10.270 RESID 41 (R): CB 34.110 34.110 32.506 1.604 RESID 41 (R): H 7.340 7.340 8.506 -1.166 RESID 42 (M): N 123.460 123.460 125.167 -1.707 RESID 42 (M): HA 4.040 4.040 3.470 0.570 RESID 42 (M): H 9.340 9.340 8.892 0.448 RESID 43 (Q): N 117.010 117.010 118.998 -1.988 RESID 43 (Q): H 8.940 8.940 8.548 0.392 RESID 44 (E): N 117.430 117.430 119.086 -1.656 RESID 44 (E): CB 26.690 26.690 29.288 -2.598 RESID 44 (E): H 7.160 7.160 8.348 -1.188 RESID 45 (A): N 121.060 121.060 122.152 -1.092 RESID 45 (A): HA 3.680 3.680 4.004 -0.324 RESID 45 (A): CA 55.940 55.940 55.159 0.781 RESID 45 (A): CB 20.940 20.940 18.455 2.485 RESID 45 (A): H 8.220 8.220 8.435 -0.215 RESID 46 (L): N 116.750 116.750 118.241 -1.491 RESID 46 (L): H 8.350 8.350 7.524 0.826 RESID 47 (D): N 117.760 117.760 119.139 -1.379 RESID 47 (D): H 7.400 7.400 7.653 -0.253 RESID 48 (I): N 118.660 118.660 116.080 2.580 RESID 48 (I): H 8.220 8.220 7.684 0.536 RESID 49 (A): N 123.150 123.150 123.270 -0.120 RESID 49 (A): HA 4.040 4.040 4.072 -0.032 RESID 49 (A): CA 55.940 55.940 53.431 2.509 RESID 49 (A): CB 18.120 18.120 19.155 -1.035 RESID 49 (A): H 8.610 8.610 6.932 1.678 RESID 50 (R): N 113.110 113.110 118.977 -5.867 RESID 50 (R): CB 26.570 26.570 29.893 -3.323 RESID 50 (R): H 7.440 7.440 8.614 -1.174 RESID 51 (K): N 114.910 114.910 118.127 -3.217 RESID 51 (K): H 7.550 7.550 8.012 -0.462 RESID 52 (G): N 108.150 108.150 107.599 0.551 RESID 52 (G): H 8.920 8.920 8.173 0.747 RESID 53 (Q): N 120.450 120.450 119.707 0.743 RESID 53 (Q): H 8.320 8.320 8.627 -0.307 RESID 54 (F): N 119.090 119.090 117.145 1.945 RESID 54 (F): H 7.180 7.180 7.838 -0.658 RESID 55 (D): N 117.290 117.290 122.068 -4.778 RESID 55 (D): H 9.330 9.330 8.641 0.689 RESID 56 (I): N 109.550 109.550 117.599 -8.049 RESID 56 (I): HA 5.220 5.220 4.385 0.835 RESID 56 (I): CA 59.690 59.690 59.742 -0.053 RESID 56 (I): H 7.690 7.690 7.497 0.193 RESID 57 (A): N 122.390 122.390 126.428 -4.038 RESID 57 (A): HA 5.480 5.480 5.309 0.171 RESID 57 (A): CA 50.940 50.940 50.895 0.045 RESID 57 (A): H 8.000 8.000 8.413 -0.413 RESID 59 (I): N 122.950 122.950 127.973 -5.023 RESID 59 (I): HA 4.990 4.990 4.503 0.487 RESID 59 (I): CA 57.190 57.190 57.603 -0.414 RESID 59 (I): H 8.930 8.930 7.370 1.560 RESID 60 (D): N 127.320 127.320 122.363 4.957 RESID 60 (D): HA 5.100 5.100 4.424 0.676 RESID 60 (D): CA 55.100 55.100 54.108 0.992 RESID 60 (D): H 8.360 8.360 7.504 0.856 RESID 61 (V): N 121.040 121.040 117.434 3.606 RESID 61 (V): HA 3.700 3.700 3.793 -0.093 RESID 61 (V): CA 64.630 64.630 63.736 0.894 RESID 61 (V): CB 31.590 31.590 32.005 -0.415 RESID 61 (V): H 8.540 8.540 8.529 0.011 RESID 63 (L): N 121.830 121.830 116.466 5.364 RESID 63 (L): HA 4.400 4.400 4.730 -0.330 RESID 63 (L): CA 52.810 52.810 54.241 -1.431 RESID 63 (L): H 8.960 8.960 7.325 1.635 RESID 64 (D): N 128.450 128.450 119.301 9.149 RESID 64 (D): HA 4.290 4.290 4.401 -0.111 RESID 64 (D): CA 55.940 55.940 54.951 0.989 RESID 64 (D): CB 40.390 40.390 39.906 0.484 RESID 64 (D): H 9.840 9.840 8.786 1.054 RESID 65 (G): N 133.580 133.580 103.970 29.610 RESID 65 (G): H 8.400 8.400 7.792 0.608 RESID 66 (E): N 121.110 121.110 118.481 2.629 RESID 66 (E): HA 4.920 4.920 4.211 0.709 RESID 66 (E): CA 53.100 53.100 56.348 -3.248 RESID 66 (E): H 7.790 7.790 8.329 -0.539 RESID 69 (Y): N 120.020 120.020 116.789 3.231 RESID 69 (Y): HA 4.410 4.410 4.199 0.211 RESID 69 (Y): CA 60.970 60.970 57.263 3.707 RESID 69 (Y): H 6.480 6.480 7.349 -0.869 RESID 71 (V): N 115.000 115.000 117.181 -2.181 RESID 71 (V): H 7.640 7.640 8.184 -0.544 RESID 72 (A): N 122.000 122.000 124.102 -2.102 RESID 72 (A): CB 20.110 20.110 18.209 1.901 RESID 72 (A): H 6.890 6.890 7.916 -1.026 RESID 73 (D): N 116.020 116.020 118.938 -2.918 RESID 73 (D): H 8.610 8.610 7.555 1.055 RESID 74 (I): N 120.950 120.950 121.061 -0.111 RESID 74 (I): H 7.060 7.060 8.469 -1.409 RESID 75 (L): N 119.760 119.760 119.145 0.615 RESID 75 (L): H 7.460 7.460 8.683 -1.223 RESID 76 (A): N 121.160 121.160 118.684 2.476 RESID 76 (A): H 8.910 8.910 7.898 1.012 RESID 77 (E): N 120.340 120.340 118.486 1.854 RESID 77 (E): H 7.800 7.800 8.020 -0.220 RESID 78 (R): N 116.210 116.210 116.148 0.062 RESID 78 (R): H 7.740 7.740 7.284 0.456 RESID 79 (N): N 116.230 116.230 120.122 -3.892 RESID 79 (N): H 8.030 8.030 7.785 0.245 RESID 80 (V): N 121.200 121.200 121.975 -0.775 RESID 80 (V): H 8.200 8.200 7.937 0.263 RESID 82 (F): N 113.440 113.440 117.327 -3.887 RESID 82 (F): HA 5.690 5.690 4.590 1.100 RESID 82 (F): CA 55.480 55.480 56.097 -0.617 RESID 82 (F): CB 43.610 43.610 40.428 3.182 RESID 82 (F): H 7.310 7.310 7.351 -0.041 RESID 83 (I): N 115.230 115.230 117.490 -2.260 RESID 83 (I): HA 4.260 4.260 3.682 0.578 RESID 83 (I): CA 59.690 59.690 59.533 0.157 RESID 83 (I): H 7.880 7.880 7.936 -0.056 RESID 84 (F): N 122.680 122.680 120.864 1.816 RESID 84 (F): HA 6.190 6.190 4.892 1.298 RESID 84 (F): CA 55.470 55.470 56.997 -1.527 RESID 84 (F): H 8.360 8.360 8.269 0.091 RESID 85 (A): N 123.760 123.760 125.014 -1.254 RESID 85 (A): HA 5.540 5.540 5.299 0.241 RESID 85 (A): CA 50.940 50.940 52.001 -1.061 RESID 85 (A): H 8.570 8.570 8.279 0.291 RESID 86 (T): N 114.260 114.260 115.927 -1.667 RESID 86 (T): HA 4.290 4.290 4.608 -0.318 RESID 86 (T): CA 56.720 56.720 58.778 -2.058 RESID 86 (T): CB 69.610 69.610 70.927 -1.317 RESID 86 (T): H 8.640 8.640 8.292 0.348 RESID 87 (G): N 112.830 112.830 108.826 4.004 RESID 87 (G): H 8.590 8.590 8.784 -0.194 RESID 89 (G): N 111.750 111.750 108.823 2.927 RESID 89 (G): H 8.300 8.300 6.683 1.617 RESID 90 (S): CA 57.970 57.970 60.235 -2.265 RESID 90 (S): H 4.990 4.990 8.349 -3.359 RESID 91 (K): N 122.950 122.950 118.792 4.158 RESID 91 (K): H 8.180 8.180 8.433 -0.253 RESID 92 (G): N 109.390 109.390 107.848 1.542 RESID 92 (G): H 8.320 8.320 8.376 -0.056 RESID 93 (L): N 121.760 121.760 117.671 4.089 RESID 93 (L): CB 42.970 42.970 42.764 0.206 RESID 93 (L): H 7.910 7.910 7.640 0.270 RESID 94 (D): N 122.710 122.710 119.101 3.609 RESID 94 (D): H 7.650 7.650 8.490 -0.840 RESID 95 (T): N 117.650 117.650 113.426 4.224 RESID 95 (T): H 8.210 8.210 7.993 0.217 RESID 96 (R): N 122.360 122.360 121.320 1.040 RESID 96 (R): H 8.700 8.700 8.842 -0.142 RESID 97 (Y): N 117.080 117.080 117.656 -0.576 RESID 97 (Y): CB 39.220 39.220 37.698 1.522 RESID 97 (Y): H 8.000 8.000 7.944 0.056 RESID 98 (S): N 114.730 114.730 112.625 2.105 RESID 98 (S): H 7.580 7.580 7.668 -0.088 RESID 99 (N): N 117.230 117.230 116.266 0.964 RESID 99 (N): H 8.600 8.600 8.283 0.317 RESID 100 (I): N 124.250 124.250 116.727 7.523 RESID 100 (I): H 7.520 7.520 8.018 -0.498 RESID 102 (L): N 121.060 121.060 119.041 2.019 RESID 102 (L): H 7.870 7.870 7.307 0.563 RESID 103 (L): N 126.970 126.970 117.597 9.373 RESID 103 (L): HA 4.620 4.620 4.753 -0.133 RESID 103 (L): CA 54.690 54.690 55.099 -0.409 RESID 103 (L): H 9.080 9.080 7.913 1.167 RESID 104 (T): N 118.430 118.430 112.200 6.230 RESID 104 (T): HA 4.760 4.760 4.530 0.230 RESID 104 (T): CA 63.440 63.440 60.788 2.652 RESID 104 (T): H 8.430 8.430 7.884 0.546 RESID 105 (K): N 122.030 122.030 119.744 2.286 RESID 105 (K): HA 4.290 4.290 4.846 -0.556 RESID 105 (K): CA 54.690 54.690 54.454 0.236 RESID 105 (K): H 8.170 8.170 8.321 -0.151 RESID 107 (F): N 118.490 118.490 115.628 2.862 RESID 107 (F): H 7.470 7.470 7.909 -0.439 RESID 109 (D): N 124.810 124.810 117.403 7.407 RESID 109 (D): HA 4.710 4.710 5.104 -0.394 RESID 109 (D): H 9.130 9.130 8.303 0.827 RESID 110 (S): HA 4.270 4.270 4.210 0.060 RESID 110 (S): CA 59.690 59.690 58.782 0.908 RESID 111 (E): N 123.780 123.780 121.717 2.063 RESID 111 (E): HA 4.060 4.060 3.898 0.162 RESID 111 (E): CA 58.440 58.440 60.087 -1.647 RESID 111 (E): H 7.410 7.410 8.562 -1.152 RESID 112 (L): N 120.180 120.180 118.132 2.048 RESID 112 (L): HA 3.900 3.900 3.870 0.030 RESID 112 (L): CA 58.440 58.440 58.028 0.412 RESID 112 (L): H 7.670 7.670 7.935 -0.265 RESID 113 (E): N 118.380 118.380 118.966 -0.586 RESID 113 (E): HA 3.730 3.730 3.966 -0.236 RESID 113 (E): CA 60.940 60.940 59.433 1.507 RESID 113 (E): H 8.530 8.530 8.043 0.487 RESID 114 (A): N 117.790 117.790 121.457 -3.667 RESID 114 (A): HA 4.140 4.140 4.096 0.044 RESID 114 (A): CA 55.540 55.540 55.015 0.525 RESID 114 (A): CB 18.440 18.440 18.938 -0.498 RESID 114 (A): H 7.480 7.480 8.125 -0.645 RESID 115 (V): N 116.000 116.000 114.273 1.727 RESID 115 (V): HA 4.030 4.030 4.050 -0.019 RESID 115 (V): CA 65.940 65.940 63.761 2.179 RESID 115 (V): H 7.540 7.540 7.784 -0.244 RESID 116 (L): HA 4.280 4.280 4.483 -0.203 RESID 116 (L): CA 57.570 57.570 57.356 0.214 RESID 117 (V): N 119.140 119.140 119.028 0.112 RESID 117 (V): H 8.200 8.200 7.701 0.499 RESID 120 (S): N 115.730 115.730 116.611 -0.881 RESID 120 (S): H 7.780 7.780 7.880 -0.100 RESID 121 (K): N 120.870 120.870 121.867 -0.997 RESID 121 (K): H 7.540 7.540 8.130 -0.590 RESID 122 (E): N 120.160 120.160 118.563 1.597 RESID 122 (E): H 8.140 8.140 8.600 -0.460 N HA C CA CB H RESID 5 (T): 1.827 ----- ----- ----- ----- 0.043 RESID 6 (E): 3.977 ----- ----- ----- ----- -0.239 RESID 7 (R): -0.087 ----- ----- ----- ----- -0.409 RESID 8 (R): 7.126 0.285 ----- ----- ----- 0.319 RESID 9 (L): 12.433 0.166 ----- ----- ----- 3.738 RESID 10 (R): 1.540 0.338 ----- 1.022 ----- 0.737 RESID 11 (V): 6.915 0.503 ----- ----- ----- 0.726 RESID 12 (L): 1.709 -0.029 ----- ----- ----- -0.765 RESID 13 (V): 3.791 0.440 ----- ----- ----- -0.205 RESID 14 (V): 4.600 0.208 ----- ----- ----- -0.123 RESID 15 (E): 4.024 0.175 ----- ----- ----- -0.315 RESID 16 (D): 5.756 -0.011 ----- ----- ----- 0.791 RESID 17 (E): ----- -0.021 ----- -1.155 ----- ----- RESID 18 (S): 4.572 0.489 ----- ----- ----- -0.137 RESID 19 (M): -0.982 ----- ----- ----- ----- 0.842 RESID 20 (I): -0.931 ----- ----- ----- ----- -0.742 RESID 21 (A): 0.799 ----- ----- ----- 0.525 0.184 RESID 22 (M): -2.979 -0.113 ----- 0.059 ----- 0.464 RESID 23 (L): 1.628 ----- ----- ----- ----- -0.151 RESID 24 (I): 1.775 -0.614 ----- 4.693 -1.262 0.554 RESID 25 (E): -0.888 ----- ----- ----- ----- 0.754 RESID 26 (D): 1.517 ----- ----- ----- ----- 0.897 RESID 27 (T): 1.780 0.120 ----- 2.885 ----- 0.425 RESID 28 (L): -1.686 -0.481 ----- 0.864 ----- 0.517 RESID 29 (C): -0.878 ----- ----- ----- ----- 0.639 RESID 30 (E): 1.871 -0.134 ----- 1.641 ----- -0.015 RESID 31 (L): -0.351 ----- ----- ----- ----- 0.077 RESID 32 (G): 1.810 ----- ----- ----- ----- -0.287 RESID 33 (H): 0.309 0.900 ----- -1.292 3.732 -0.338 RESID 34 (E): -7.658 ----- ----- ----- ----- 0.821 RESID 35 (V): 6.667 0.548 ----- ----- ----- 0.460 RESID 36 (A): 0.311 -0.270 ----- ----- 4.135 0.471 RESID 37 (A): -4.252 ----- ----- ----- ----- -0.193 RESID 38 (T): -0.040 ----- ----- ----- ----- -0.201 RESID 39 (A): ----- ----- ----- ----- 3.802 ----- RESID 40 (S): -2.924 -0.229 ----- -0.903 ----- 0.286 RESID 41 (R): -10.270 ----- ----- ----- 1.604 -1.166 RESID 42 (M): -1.707 0.570 ----- ----- ----- 0.448 RESID 43 (Q): -1.988 ----- ----- ----- ----- 0.392 RESID 44 (E): -1.656 ----- ----- ----- -2.598 -1.188 RESID 45 (A): -1.092 -0.324 ----- 0.781 2.485 -0.215 RESID 46 (L): -1.491 ----- ----- ----- ----- 0.826 RESID 47 (D): -1.379 ----- ----- ----- ----- -0.253 RESID 48 (I): 2.580 ----- ----- ----- ----- 0.536 RESID 49 (A): -0.120 -0.032 ----- 2.509 -1.035 1.678 RESID 50 (R): -5.867 ----- ----- ----- -3.323 -1.174 RESID 51 (K): -3.217 ----- ----- ----- ----- -0.462 RESID 52 (G): 0.551 ----- ----- ----- ----- 0.747 RESID 53 (Q): 0.743 ----- ----- ----- ----- -0.307 RESID 54 (F): 1.945 ----- ----- ----- ----- -0.658 RESID 55 (D): -4.778 ----- ----- ----- ----- 0.689 RESID 56 (I): -8.049 0.835 ----- -0.053 ----- 0.193 RESID 57 (A): -4.038 0.171 ----- 0.045 ----- -0.413 RESID 59 (I): -5.023 0.487 ----- -0.414 ----- 1.560 RESID 60 (D): 4.957 0.676 ----- 0.992 ----- 0.856 RESID 61 (V): 3.606 -0.093 ----- 0.894 -0.415 0.011 RESID 63 (L): 5.364 -0.330 ----- -1.431 ----- 1.635 RESID 64 (D): 9.149 -0.111 ----- 0.989 0.484 1.054 RESID 65 (G): 29.610 ----- ----- ----- ----- 0.608 RESID 66 (E): 2.629 0.709 ----- -3.248 ----- -0.539 RESID 69 (Y): 3.231 0.211 ----- 3.707 ----- -0.869 RESID 71 (V): -2.181 ----- ----- ----- ----- -0.544 RESID 72 (A): -2.102 ----- ----- ----- 1.901 -1.026 RESID 73 (D): -2.918 ----- ----- ----- ----- 1.055 RESID 74 (I): -0.111 ----- ----- ----- ----- -1.409 RESID 75 (L): 0.615 ----- ----- ----- ----- -1.223 RESID 76 (A): 2.476 ----- ----- ----- ----- 1.012 RESID 77 (E): 1.854 ----- ----- ----- ----- -0.220 RESID 78 (R): 0.062 ----- ----- ----- ----- 0.456 RESID 79 (N): -3.892 ----- ----- ----- ----- 0.245 RESID 80 (V): -0.775 ----- ----- ----- ----- 0.263 RESID 82 (F): -3.887 1.100 ----- -0.617 3.182 -0.041 RESID 83 (I): -2.260 0.578 ----- 0.157 ----- -0.056 RESID 84 (F): 1.816 1.298 ----- -1.527 ----- 0.091 RESID 85 (A): -1.254 0.241 ----- -1.061 ----- 0.291 RESID 86 (T): -1.667 -0.318 ----- -2.058 -1.317 0.348 RESID 87 (G): 4.004 ----- ----- ----- ----- -0.194 RESID 89 (G): 2.927 ----- ----- ----- ----- 1.617 RESID 90 (S): ----- ----- ----- -2.265 ----- -3.359 RESID 91 (K): 4.158 ----- ----- ----- ----- -0.253 RESID 92 (G): 1.542 ----- ----- ----- ----- -0.056 RESID 93 (L): 4.089 ----- ----- ----- 0.206 0.270 RESID 94 (D): 3.609 ----- ----- ----- ----- -0.840 RESID 95 (T): 4.224 ----- ----- ----- ----- 0.217 RESID 96 (R): 1.040 ----- ----- ----- ----- -0.142 RESID 97 (Y): -0.576 ----- ----- ----- 1.522 0.056 RESID 98 (S): 2.105 ----- ----- ----- ----- -0.088 RESID 99 (N): 0.964 ----- ----- ----- ----- 0.317 RESID 100 (I): 7.523 ----- ----- ----- ----- -0.498 RESID 102 (L): 2.019 ----- ----- ----- ----- 0.563 RESID 103 (L): 9.373 -0.133 ----- -0.409 ----- 1.167 RESID 104 (T): 6.230 0.230 ----- 2.652 ----- 0.546 RESID 105 (K): 2.286 -0.556 ----- 0.236 ----- -0.151 RESID 107 (F): 2.862 ----- ----- ----- ----- -0.439 RESID 109 (D): 7.407 -0.394 ----- ----- ----- 0.827 RESID 110 (S): ----- 0.060 ----- 0.908 ----- ----- RESID 111 (E): 2.063 0.162 ----- -1.647 ----- -1.152 RESID 112 (L): 2.048 0.030 ----- 0.412 ----- -0.265 RESID 113 (E): -0.586 -0.236 ----- 1.507 ----- 0.487 RESID 114 (A): -3.667 0.044 ----- 0.525 -0.498 -0.645 RESID 115 (V): 1.727 -0.019 ----- 2.179 ----- -0.244 RESID 116 (L): ----- -0.203 ----- 0.214 ----- ----- RESID 117 (V): 0.112 ----- ----- ----- ----- 0.499 RESID 120 (S): -0.881 ----- ----- ----- ----- -0.100 RESID 121 (K): -0.997 ----- ----- ----- ----- -0.590 RESID 122 (E): 1.597 ----- ----- ----- ----- -0.460 DATA CS_STAT_INFO N RMS: 4.805 ppm Count: 102 Average Difference: -1.158 +/- 4.686 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 50 Average Difference: -0.145 +/- 0.421 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: 1.719 ppm Count: 36 Average Difference: -0.328 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 2.278 ppm Count: 18 Average Difference: -0.729 +/- 2.221 ppm DATA CS_STAT_INFO HN RMS: 0.823 ppm Count: 103 Average Difference: -0.099 +/- 0.821 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 119.155 2.365 RESID 4 (M): H 8.450 8.450 8.053 0.397 RESID 5 (T): N 115.270 115.270 111.854 3.416 RESID 5 (T): H 8.090 8.090 8.058 0.032 RESID 6 (E): N 123.580 123.580 119.425 4.155 RESID 6 (E): H 8.430 8.430 8.599 -0.169 RESID 7 (R): N 120.850 120.850 119.670 1.180 RESID 7 (R): H 8.030 8.030 8.018 0.012 RESID 8 (R): N 125.410 125.410 120.836 4.574 RESID 8 (R): HA 4.370 4.370 4.040 0.330 RESID 8 (R): H 8.310 8.310 8.121 0.189 RESID 9 (L): N 130.330 130.330 118.304 12.026 RESID 9 (L): HA 4.610 4.610 4.488 0.122 RESID 9 (L): H 11.100 11.100 7.651 3.449 RESID 10 (R): N 121.420 121.420 122.463 -1.043 RESID 10 (R): HA 5.010 5.010 3.792 1.218 RESID 10 (R): CA 55.940 55.940 54.163 1.777 RESID 10 (R): H 9.620 9.620 8.469 1.151 RESID 11 (V): N 125.110 125.110 117.124 7.986 RESID 11 (V): HA 4.970 4.970 4.472 0.498 RESID 11 (V): H 9.210 9.210 8.313 0.897 RESID 12 (L): N 130.050 130.050 128.538 1.512 RESID 12 (L): HA 4.780 4.780 4.672 0.108 RESID 12 (L): H 8.260 8.260 8.436 -0.176 RESID 13 (V): N 128.060 128.060 125.561 2.499 RESID 13 (V): HA 4.610 4.610 4.318 0.292 RESID 13 (V): H 8.330 8.330 8.147 0.183 RESID 14 (V): N 128.470 128.470 121.043 7.427 RESID 14 (V): HA 4.700 4.700 4.789 -0.089 RESID 14 (V): H 8.840 8.840 8.663 0.177 RESID 15 (E): N 124.840 124.840 123.634 1.206 RESID 15 (E): HA 4.620 4.620 4.791 -0.171 RESID 15 (E): H 7.950 7.950 8.422 -0.472 RESID 16 (D): N 125.840 125.840 118.921 6.919 RESID 16 (D): HA 4.540 4.540 4.400 0.140 RESID 16 (D): H 9.360 9.360 8.872 0.488 RESID 17 (E): HA 4.290 4.290 4.568 -0.278 RESID 17 (E): CA 55.540 55.540 55.810 -0.270 RESID 18 (S): N 124.990 124.990 116.712 8.278 RESID 18 (S): HA 4.610 4.610 4.445 0.165 RESID 18 (S): H 8.820 8.820 8.845 -0.025 RESID 19 (M): N 119.940 119.940 123.337 -3.397 RESID 19 (M): H 9.030 9.030 8.250 0.780 RESID 20 (I): N 118.700 118.700 118.905 -0.205 RESID 20 (I): H 7.200 7.200 7.722 -0.522 RESID 21 (A): N 123.500 123.500 123.330 0.170 RESID 21 (A): CB 18.860 18.860 18.433 0.427 RESID 21 (A): H 8.370 8.370 7.701 0.669 RESID 22 (M): N 115.790 115.790 118.345 -2.555 RESID 22 (M): HA 4.160 4.160 4.328 -0.168 RESID 22 (M): CA 58.440 58.440 57.790 0.650 RESID 22 (M): H 8.090 8.090 7.741 0.349 RESID 23 (L): N 120.400 120.400 119.478 0.922 RESID 23 (L): H 7.490 7.490 7.632 -0.142 RESID 24 (I): N 120.840 120.840 120.447 0.393 RESID 24 (I): HA 3.520 3.520 4.243 -0.723 RESID 24 (I): CA 67.190 67.190 62.937 4.253 RESID 24 (I): CB 38.440 38.440 39.706 -1.266 RESID 24 (I): H 8.630 8.630 7.771 0.859 RESID 25 (E): N 119.380 119.380 120.155 -0.775 RESID 25 (E): H 8.550 8.550 7.850 0.700 RESID 26 (D): N 119.700 119.700 116.430 3.270 RESID 26 (D): H 8.890 8.890 7.864 1.026 RESID 27 (T): N 117.460 117.460 114.195 3.265 RESID 27 (T): HA 4.270 4.270 4.033 0.237 RESID 27 (T): CA 68.890 68.890 65.664 3.226 RESID 27 (T): H 8.100 8.100 7.315 0.785 RESID 28 (L): N 120.440 120.440 122.155 -1.715 RESID 28 (L): HA 3.920 3.920 4.067 -0.147 RESID 28 (L): CA 58.440 58.440 57.882 0.558 RESID 28 (L): H 8.610 8.610 8.349 0.261 RESID 29 (C): N 116.920 116.920 118.246 -1.326 RESID 29 (C): H 8.180 8.180 8.037 0.143 RESID 30 (E): N 122.820 122.820 119.566 3.254 RESID 30 (E): HA 4.160 4.160 4.227 -0.067 RESID 30 (E): CA 59.690 59.690 58.000 1.690 RESID 30 (E): H 8.060 8.060 7.751 0.309 RESID 31 (L): N 116.980 116.980 118.706 -1.726 RESID 31 (L): H 7.660 7.660 7.640 0.020 RESID 32 (G): N 105.410 105.410 106.148 -0.738 RESID 32 (G): H 7.600 7.600 8.349 -0.749 RESID 33 (H): N 119.380 119.380 117.461 1.919 RESID 33 (H): HA 5.130 5.130 4.772 0.358 RESID 33 (H): CA 56.350 56.350 55.740 0.610 RESID 33 (H): CB 33.470 33.470 31.514 1.956 RESID 33 (H): H 7.780 7.780 7.512 0.268 RESID 34 (E): N 117.930 117.930 120.922 -2.992 RESID 34 (E): H 8.870 8.870 8.239 0.631 RESID 35 (V): N 125.860 125.860 115.145 10.715 RESID 35 (V): HA 4.710 4.710 4.353 0.357 RESID 35 (V): H 8.870 8.870 7.979 0.891 RESID 36 (A): N 132.950 132.950 128.949 4.001 RESID 36 (A): HA 4.200 4.200 4.463 -0.263 RESID 36 (A): CB 23.860 23.860 20.282 3.578 RESID 36 (A): H 9.110 9.110 8.078 1.032 RESID 37 (A): N 115.420 115.420 120.289 -4.869 RESID 37 (A): H 7.480 7.480 8.026 -0.546 RESID 38 (T): N 112.980 112.980 117.522 -4.542 RESID 38 (T): H 8.170 8.170 8.502 -0.332 RESID 39 (A): CB 22.610 22.610 19.032 3.578 RESID 40 (S): N 113.630 113.630 115.703 -2.073 RESID 40 (S): HA 4.450 4.450 4.475 -0.025 RESID 40 (S): CA 57.480 57.480 58.778 -1.298 RESID 40 (S): H 8.980 8.980 8.595 0.385 RESID 41 (R): N 117.890 117.890 127.978 -10.088 RESID 41 (R): CB 34.110 34.110 32.531 1.579 RESID 41 (R): H 7.340 7.340 8.545 -1.205 RESID 42 (M): N 123.460 123.460 125.146 -1.686 RESID 42 (M): HA 4.040 4.040 3.491 0.549 RESID 42 (M): H 9.340 9.340 8.810 0.530 RESID 43 (Q): N 117.010 117.010 119.219 -2.209 RESID 43 (Q): H 8.940 8.940 8.123 0.817 RESID 44 (E): N 117.430 117.430 120.107 -2.677 RESID 44 (E): CB 26.690 26.690 29.070 -2.380 RESID 44 (E): H 7.160 7.160 8.266 -1.106 RESID 45 (A): N 121.060 121.060 122.194 -1.134 RESID 45 (A): HA 3.680 3.680 4.063 -0.383 RESID 45 (A): CA 55.940 55.940 55.487 0.453 RESID 45 (A): CB 20.940 20.940 18.526 2.414 RESID 45 (A): H 8.220 8.220 8.396 -0.176 RESID 46 (L): N 116.750 116.750 119.066 -2.316 RESID 46 (L): H 8.350 8.350 7.613 0.737 RESID 47 (D): N 117.760 117.760 119.091 -1.331 RESID 47 (D): H 7.400 7.400 7.873 -0.473 RESID 48 (I): N 118.660 118.660 117.605 1.055 RESID 48 (I): H 8.220 8.220 7.837 0.383 RESID 49 (A): N 123.150 123.150 122.535 0.615 RESID 49 (A): HA 4.040 4.040 3.918 0.122 RESID 49 (A): CA 55.940 55.940 54.245 1.695 RESID 49 (A): CB 18.120 18.120 18.489 -0.369 RESID 49 (A): H 8.610 8.610 7.562 1.048 RESID 50 (R): N 113.110 113.110 117.092 -3.982 RESID 50 (R): CB 26.570 26.570 30.199 -3.629 RESID 50 (R): H 7.440 7.440 8.251 -0.811 RESID 51 (K): N 114.910 114.910 118.912 -4.002 RESID 51 (K): H 7.550 7.550 7.832 -0.282 RESID 52 (G): N 108.150 108.150 106.103 2.047 RESID 52 (G): H 8.920 8.920 7.726 1.194 RESID 53 (Q): N 120.450 120.450 119.610 0.840 RESID 53 (Q): H 8.320 8.320 7.698 0.622 RESID 54 (F): N 119.090 119.090 117.130 1.960 RESID 54 (F): H 7.180 7.180 8.179 -0.999 RESID 55 (D): N 117.290 117.290 119.309 -2.019 RESID 55 (D): H 9.330 9.330 8.760 0.570 RESID 56 (I): N 109.550 109.550 118.205 -8.655 RESID 56 (I): HA 5.220 5.220 4.026 1.194 RESID 56 (I): CA 59.690 59.690 59.379 0.311 RESID 56 (I): H 7.690 7.690 7.974 -0.284 RESID 57 (A): N 122.390 122.390 123.546 -1.156 RESID 57 (A): HA 5.480 5.480 5.380 0.100 RESID 57 (A): CA 50.940 50.940 51.082 -0.142 RESID 57 (A): H 8.000 8.000 7.860 0.140 RESID 59 (I): N 122.950 122.950 129.228 -6.278 RESID 59 (I): HA 4.990 4.990 4.602 0.388 RESID 59 (I): CA 57.190 57.190 60.679 -3.489 RESID 59 (I): H 8.930 8.930 8.325 0.605 RESID 60 (D): N 127.320 127.320 124.616 2.704 RESID 60 (D): HA 5.100 5.100 4.710 0.390 RESID 60 (D): CA 55.100 55.100 54.572 0.528 RESID 60 (D): H 8.360 8.360 8.108 0.252 RESID 61 (V): N 121.040 121.040 117.715 3.325 RESID 61 (V): HA 3.700 3.700 3.749 -0.049 RESID 61 (V): CA 64.630 64.630 63.452 1.178 RESID 61 (V): CB 31.590 31.590 31.955 -0.365 RESID 61 (V): H 8.540 8.540 8.487 0.053 RESID 63 (L): N 121.830 121.830 114.376 7.454 RESID 63 (L): HA 4.400 4.400 4.815 -0.415 RESID 63 (L): CA 52.810 52.810 54.093 -1.283 RESID 63 (L): H 8.960 8.960 7.347 1.613 RESID 64 (D): N 128.450 128.450 121.355 7.095 RESID 64 (D): HA 4.290 4.290 4.327 -0.037 RESID 64 (D): CA 55.940 55.940 55.467 0.473 RESID 64 (D): CB 40.390 40.390 39.377 1.013 RESID 64 (D): H 9.840 9.840 9.136 0.704 RESID 65 (G): N 133.580 133.580 103.834 29.746 RESID 65 (G): H 8.400 8.400 7.832 0.568 RESID 66 (E): N 121.110 121.110 120.999 0.111 RESID 66 (E): HA 4.920 4.920 4.029 0.891 RESID 66 (E): CA 53.100 53.100 56.751 -3.651 RESID 66 (E): H 7.790 7.790 8.086 -0.296 RESID 69 (Y): N 120.020 120.020 117.423 2.597 RESID 69 (Y): HA 4.410 4.410 4.174 0.236 RESID 69 (Y): CA 60.970 60.970 57.624 3.346 RESID 69 (Y): H 6.480 6.480 7.426 -0.946 RESID 71 (V): N 115.000 115.000 121.635 -6.635 RESID 71 (V): H 7.640 7.640 7.715 -0.075 RESID 72 (A): N 122.000 122.000 122.426 -0.426 RESID 72 (A): CB 20.110 20.110 17.658 2.452 RESID 72 (A): H 6.890 6.890 7.821 -0.931 RESID 73 (D): N 116.020 116.020 118.589 -2.569 RESID 73 (D): H 8.610 8.610 7.623 0.987 RESID 74 (I): N 120.950 120.950 120.715 0.235 RESID 74 (I): H 7.060 7.060 7.666 -0.606 RESID 75 (L): N 119.760 119.760 119.507 0.253 RESID 75 (L): H 7.460 7.460 8.958 -1.498 RESID 76 (A): N 121.160 121.160 119.844 1.316 RESID 76 (A): H 8.910 8.910 7.813 1.097 RESID 77 (E): N 120.340 120.340 118.257 2.083 RESID 77 (E): H 7.800 7.800 8.232 -0.432 RESID 78 (R): N 116.210 116.210 116.375 -0.165 RESID 78 (R): H 7.740 7.740 8.078 -0.338 RESID 79 (N): N 116.230 116.230 117.612 -1.382 RESID 79 (N): H 8.030 8.030 7.963 0.067 RESID 80 (V): N 121.200 121.200 120.305 0.895 RESID 80 (V): H 8.200 8.200 7.193 1.007 RESID 82 (F): N 113.440 113.440 119.141 -5.701 RESID 82 (F): HA 5.690 5.690 4.841 0.849 RESID 82 (F): CA 55.480 55.480 55.891 -0.410 RESID 82 (F): CB 43.610 43.610 40.055 3.555 RESID 82 (F): H 7.310 7.310 7.533 -0.223 RESID 83 (I): N 115.230 115.230 117.873 -2.643 RESID 83 (I): HA 4.260 4.260 4.056 0.204 RESID 83 (I): CA 59.690 59.690 60.113 -0.423 RESID 83 (I): H 7.880 7.880 7.898 -0.018 RESID 84 (F): N 122.680 122.680 123.612 -0.932 RESID 84 (F): HA 6.190 6.190 4.753 1.437 RESID 84 (F): CA 55.470 55.470 56.156 -0.686 RESID 84 (F): H 8.360 8.360 8.350 0.010 RESID 85 (A): N 123.760 123.760 125.580 -1.820 RESID 85 (A): HA 5.540 5.540 5.237 0.303 RESID 85 (A): CA 50.940 50.940 51.730 -0.790 RESID 85 (A): H 8.570 8.570 8.460 0.110 RESID 86 (T): N 114.260 114.260 115.413 -1.153 RESID 86 (T): HA 4.290 4.290 4.402 -0.112 RESID 86 (T): CA 56.720 56.720 61.207 -4.487 RESID 86 (T): CB 69.610 69.610 68.853 0.757 RESID 86 (T): H 8.640 8.640 7.840 0.800 RESID 87 (G): N 112.830 112.830 109.066 3.764 RESID 87 (G): H 8.590 8.590 7.833 0.757 RESID 89 (G): N 111.750 111.750 106.909 4.841 RESID 89 (G): H 8.300 8.300 8.443 -0.143 RESID 90 (S): CA 57.970 57.970 58.285 -0.315 RESID 90 (S): H 4.990 4.990 8.150 -3.160 RESID 91 (K): N 122.950 122.950 120.781 2.169 RESID 91 (K): H 8.180 8.180 8.554 -0.374 RESID 92 (G): N 109.390 109.390 108.287 1.103 RESID 92 (G): H 8.320 8.320 7.716 0.604 RESID 93 (L): N 121.760 121.760 120.657 1.103 RESID 93 (L): CB 42.970 42.970 42.970 -0.000 RESID 93 (L): H 7.910 7.910 7.561 0.349 RESID 94 (D): N 122.710 122.710 122.374 0.336 RESID 94 (D): H 7.650 7.650 8.474 -0.824 RESID 95 (T): N 117.650 117.650 113.091 4.559 RESID 95 (T): H 8.210 8.210 8.381 -0.171 RESID 96 (R): N 122.360 122.360 126.073 -3.713 RESID 96 (R): H 8.700 8.700 8.591 0.109 RESID 97 (Y): N 117.080 117.080 117.089 -0.009 RESID 97 (Y): CB 39.220 39.220 38.409 0.811 RESID 97 (Y): H 8.000 8.000 7.641 0.359 RESID 98 (S): N 114.730 114.730 110.613 4.117 RESID 98 (S): H 7.580 7.580 8.191 -0.611 RESID 99 (N): N 117.230 117.230 117.109 0.121 RESID 99 (N): H 8.600 8.600 8.572 0.028 RESID 100 (I): N 124.250 124.250 117.699 6.551 RESID 100 (I): H 7.520 7.520 8.113 -0.593 RESID 102 (L): N 121.060 121.060 118.628 2.432 RESID 102 (L): H 7.870 7.870 7.349 0.521 RESID 103 (L): N 126.970 126.970 116.497 10.473 RESID 103 (L): HA 4.620 4.620 5.091 -0.471 RESID 103 (L): CA 54.690 54.690 54.489 0.202 RESID 103 (L): H 9.080 9.080 7.828 1.252 RESID 104 (T): N 118.430 118.430 112.812 5.618 RESID 104 (T): HA 4.760 4.760 4.368 0.392 RESID 104 (T): CA 63.440 63.440 61.203 2.237 RESID 104 (T): H 8.430 8.430 8.067 0.363 RESID 105 (K): N 122.030 122.030 119.093 2.937 RESID 105 (K): HA 4.290 4.290 4.425 -0.135 RESID 105 (K): CA 54.690 54.690 55.387 -0.697 RESID 105 (K): H 8.170 8.170 8.298 -0.128 RESID 107 (F): N 118.490 118.490 116.459 2.031 RESID 107 (F): H 7.470 7.470 7.230 0.240 RESID 109 (D): N 124.810 124.810 113.673 11.137 RESID 109 (D): HA 4.710 4.710 4.572 0.138 RESID 109 (D): H 9.130 9.130 7.994 1.136 RESID 110 (S): HA 4.270 4.270 3.996 0.274 RESID 110 (S): CA 59.690 59.690 61.581 -1.891 RESID 111 (E): N 123.780 123.780 120.070 3.710 RESID 111 (E): HA 4.060 4.060 4.022 0.038 RESID 111 (E): CA 58.440 58.440 59.711 -1.271 RESID 111 (E): H 7.410 7.410 8.356 -0.946 RESID 112 (L): N 120.180 120.180 117.530 2.650 RESID 112 (L): HA 3.900 3.900 3.895 0.005 RESID 112 (L): CA 58.440 58.440 57.483 0.957 RESID 112 (L): H 7.670 7.670 7.811 -0.141 RESID 113 (E): N 118.380 118.380 119.272 -0.892 RESID 113 (E): HA 3.730 3.730 3.819 -0.089 RESID 113 (E): CA 60.940 60.940 59.689 1.251 RESID 113 (E): H 8.530 8.530 8.625 -0.095 RESID 114 (A): N 117.790 117.790 121.161 -3.371 RESID 114 (A): HA 4.140 4.140 4.110 0.030 RESID 114 (A): CA 55.540 55.540 55.135 0.405 RESID 114 (A): CB 18.440 18.440 18.671 -0.231 RESID 114 (A): H 7.480 7.480 7.770 -0.290 RESID 115 (V): N 116.000 116.000 114.822 1.178 RESID 115 (V): HA 4.030 4.030 4.158 -0.128 RESID 115 (V): CA 65.940 65.940 62.942 2.998 RESID 115 (V): H 7.540 7.540 8.017 -0.477 RESID 116 (L): HA 4.280 4.280 4.325 -0.045 RESID 116 (L): CA 57.570 57.570 57.397 0.173 RESID 117 (V): N 119.140 119.140 117.362 1.778 RESID 117 (V): H 8.200 8.200 7.705 0.495 RESID 120 (S): N 115.730 115.730 116.528 -0.798 RESID 120 (S): H 7.780 7.780 7.921 -0.141 RESID 121 (K): N 120.870 120.870 121.491 -0.621 RESID 121 (K): H 7.540 7.540 8.277 -0.737 RESID 122 (E): N 120.160 120.160 116.074 4.086 RESID 122 (E): H 8.140 8.140 8.299 -0.159 N HA C CA CB H RESID 5 (T): 3.416 ----- ----- ----- ----- 0.032 RESID 6 (E): 4.155 ----- ----- ----- ----- -0.169 RESID 7 (R): 1.180 ----- ----- ----- ----- 0.012 RESID 8 (R): 4.574 0.330 ----- ----- ----- 0.189 RESID 9 (L): 12.026 0.122 ----- ----- ----- 3.449 RESID 10 (R): -1.043 1.218 ----- 1.777 ----- 1.151 RESID 11 (V): 7.986 0.498 ----- ----- ----- 0.897 RESID 12 (L): 1.512 0.108 ----- ----- ----- -0.176 RESID 13 (V): 2.499 0.292 ----- ----- ----- 0.183 RESID 14 (V): 7.427 -0.089 ----- ----- ----- 0.177 RESID 15 (E): 1.206 -0.171 ----- ----- ----- -0.472 RESID 16 (D): 6.919 0.140 ----- ----- ----- 0.488 RESID 17 (E): ----- -0.278 ----- -0.270 ----- ----- RESID 18 (S): 8.278 0.165 ----- ----- ----- -0.025 RESID 19 (M): -3.397 ----- ----- ----- ----- 0.780 RESID 20 (I): -0.205 ----- ----- ----- ----- -0.522 RESID 21 (A): 0.170 ----- ----- ----- 0.427 0.669 RESID 22 (M): -2.555 -0.168 ----- 0.650 ----- 0.349 RESID 23 (L): 0.922 ----- ----- ----- ----- -0.142 RESID 24 (I): 0.393 -0.723 ----- 4.253 -1.266 0.859 RESID 25 (E): -0.775 ----- ----- ----- ----- 0.700 RESID 26 (D): 3.270 ----- ----- ----- ----- 1.026 RESID 27 (T): 3.265 0.237 ----- 3.226 ----- 0.785 RESID 28 (L): -1.715 -0.147 ----- 0.558 ----- 0.261 RESID 29 (C): -1.326 ----- ----- ----- ----- 0.143 RESID 30 (E): 3.254 -0.067 ----- 1.690 ----- 0.309 RESID 31 (L): -1.726 ----- ----- ----- ----- 0.020 RESID 32 (G): -0.738 ----- ----- ----- ----- -0.749 RESID 33 (H): 1.919 0.358 ----- 0.610 1.956 0.268 RESID 34 (E): -2.992 ----- ----- ----- ----- 0.631 RESID 35 (V): 10.715 0.357 ----- ----- ----- 0.891 RESID 36 (A): 4.001 -0.263 ----- ----- 3.578 1.032 RESID 37 (A): -4.869 ----- ----- ----- ----- -0.546 RESID 38 (T): -4.542 ----- ----- ----- ----- -0.332 RESID 39 (A): ----- ----- ----- ----- 3.578 ----- RESID 40 (S): -2.073 -0.025 ----- -1.298 ----- 0.385 RESID 41 (R): -10.088 ----- ----- ----- 1.579 -1.205 RESID 42 (M): -1.686 0.549 ----- ----- ----- 0.530 RESID 43 (Q): -2.209 ----- ----- ----- ----- 0.817 RESID 44 (E): -2.677 ----- ----- ----- -2.380 -1.106 RESID 45 (A): -1.134 -0.383 ----- 0.453 2.414 -0.176 RESID 46 (L): -2.316 ----- ----- ----- ----- 0.737 RESID 47 (D): -1.331 ----- ----- ----- ----- -0.473 RESID 48 (I): 1.055 ----- ----- ----- ----- 0.383 RESID 49 (A): 0.615 0.122 ----- 1.695 -0.369 1.048 RESID 50 (R): -3.982 ----- ----- ----- -3.629 -0.811 RESID 51 (K): -4.002 ----- ----- ----- ----- -0.282 RESID 52 (G): 2.047 ----- ----- ----- ----- 1.194 RESID 53 (Q): 0.840 ----- ----- ----- ----- 0.622 RESID 54 (F): 1.960 ----- ----- ----- ----- -0.999 RESID 55 (D): -2.019 ----- ----- ----- ----- 0.570 RESID 56 (I): -8.655 1.194 ----- 0.311 ----- -0.284 RESID 57 (A): -1.156 0.100 ----- -0.142 ----- 0.140 RESID 59 (I): -6.278 0.388 ----- -3.489 ----- 0.605 RESID 60 (D): 2.704 0.390 ----- 0.528 ----- 0.252 RESID 61 (V): 3.325 -0.049 ----- 1.178 -0.365 0.053 RESID 63 (L): 7.454 -0.415 ----- -1.283 ----- 1.613 RESID 64 (D): 7.095 -0.037 ----- 0.473 1.013 0.704 RESID 65 (G): 29.746 ----- ----- ----- ----- 0.568 RESID 66 (E): 0.111 0.891 ----- -3.651 ----- -0.296 RESID 69 (Y): 2.597 0.236 ----- 3.346 ----- -0.946 RESID 71 (V): -6.635 ----- ----- ----- ----- -0.075 RESID 72 (A): -0.426 ----- ----- ----- 2.452 -0.931 RESID 73 (D): -2.569 ----- ----- ----- ----- 0.987 RESID 74 (I): 0.235 ----- ----- ----- ----- -0.606 RESID 75 (L): 0.253 ----- ----- ----- ----- -1.498 RESID 76 (A): 1.316 ----- ----- ----- ----- 1.097 RESID 77 (E): 2.083 ----- ----- ----- ----- -0.432 RESID 78 (R): -0.165 ----- ----- ----- ----- -0.338 RESID 79 (N): -1.382 ----- ----- ----- ----- 0.067 RESID 80 (V): 0.895 ----- ----- ----- ----- 1.007 RESID 82 (F): -5.701 0.849 ----- -0.410 3.555 -0.223 RESID 83 (I): -2.643 0.204 ----- -0.423 ----- -0.018 RESID 84 (F): -0.932 1.437 ----- -0.686 ----- 0.010 RESID 85 (A): -1.820 0.303 ----- -0.790 ----- 0.110 RESID 86 (T): -1.153 -0.112 ----- -4.487 0.757 0.800 RESID 87 (G): 3.764 ----- ----- ----- ----- 0.757 RESID 89 (G): 4.841 ----- ----- ----- ----- -0.143 RESID 90 (S): ----- ----- ----- -0.315 ----- -3.160 RESID 91 (K): 2.169 ----- ----- ----- ----- -0.374 RESID 92 (G): 1.103 ----- ----- ----- ----- 0.604 RESID 93 (L): 1.103 ----- ----- ----- -0.000 0.349 RESID 94 (D): 0.336 ----- ----- ----- ----- -0.824 RESID 95 (T): 4.559 ----- ----- ----- ----- -0.171 RESID 96 (R): -3.713 ----- ----- ----- ----- 0.109 RESID 97 (Y): -0.009 ----- ----- ----- 0.811 0.359 RESID 98 (S): 4.117 ----- ----- ----- ----- -0.611 RESID 99 (N): 0.121 ----- ----- ----- ----- 0.028 RESID 100 (I): 6.551 ----- ----- ----- ----- -0.593 RESID 102 (L): 2.432 ----- ----- ----- ----- 0.521 RESID 103 (L): 10.473 -0.471 ----- 0.202 ----- 1.252 RESID 104 (T): 5.618 0.392 ----- 2.237 ----- 0.363 RESID 105 (K): 2.937 -0.135 ----- -0.697 ----- -0.128 RESID 107 (F): 2.031 ----- ----- ----- ----- 0.240 RESID 109 (D): 11.137 0.138 ----- ----- ----- 1.136 RESID 110 (S): ----- 0.274 ----- -1.891 ----- ----- RESID 111 (E): 3.710 0.038 ----- -1.271 ----- -0.946 RESID 112 (L): 2.650 0.005 ----- 0.957 ----- -0.141 RESID 113 (E): -0.892 -0.089 ----- 1.251 ----- -0.095 RESID 114 (A): -3.371 0.030 ----- 0.405 -0.231 -0.290 RESID 115 (V): 1.178 -0.128 ----- 2.998 ----- -0.477 RESID 116 (L): ----- -0.045 ----- 0.173 ----- ----- RESID 117 (V): 1.778 ----- ----- ----- ----- 0.495 RESID 120 (S): -0.798 ----- ----- ----- ----- -0.141 RESID 121 (K): -0.621 ----- ----- ----- ----- -0.737 RESID 122 (E): 4.086 ----- ----- ----- ----- -0.159 DATA CS_STAT_INFO N RMS: 5.035 ppm Count: 102 Average Difference: -1.217 +/- 4.910 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 50 Average Difference: -0.161 +/- 0.423 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: 1.862 ppm Count: 36 Average Difference: -0.218 +/- 1.876 ppm DATA CS_STAT_INFO CB RMS: 2.103 ppm Count: 18 Average Difference: -0.771 +/- 2.013 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 103 Average Difference: -0.130 +/- 0.776 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 117.627 3.893 RESID 4 (M): H 8.450 8.450 7.618 0.832 RESID 5 (T): N 115.270 115.270 112.352 2.918 RESID 5 (T): H 8.090 8.090 8.113 -0.023 RESID 6 (E): N 123.580 123.580 117.925 5.655 RESID 6 (E): H 8.430 8.430 8.601 -0.171 RESID 7 (R): N 120.850 120.850 116.814 4.036 RESID 7 (R): H 8.030 8.030 7.785 0.245 RESID 8 (R): N 125.410 125.410 120.265 5.145 RESID 8 (R): HA 4.370 4.370 4.354 0.016 RESID 8 (R): H 8.310 8.310 7.962 0.348 RESID 9 (L): N 130.330 130.330 121.027 9.303 RESID 9 (L): HA 4.610 4.610 4.692 -0.082 RESID 9 (L): H 11.100 11.100 8.114 2.986 RESID 10 (R): N 121.420 121.420 121.344 0.076 RESID 10 (R): HA 5.010 5.010 4.493 0.517 RESID 10 (R): CA 55.940 55.940 53.394 2.546 RESID 10 (R): H 9.620 9.620 8.591 1.029 RESID 11 (V): N 125.110 125.110 115.756 9.354 RESID 11 (V): HA 4.970 4.970 4.573 0.397 RESID 11 (V): H 9.210 9.210 8.204 1.006 RESID 12 (L): N 130.050 130.050 128.194 1.856 RESID 12 (L): HA 4.780 4.780 4.585 0.195 RESID 12 (L): H 8.260 8.260 8.963 -0.703 RESID 13 (V): N 128.060 128.060 124.330 3.730 RESID 13 (V): HA 4.610 4.610 4.115 0.495 RESID 13 (V): H 8.330 8.330 8.206 0.124 RESID 14 (V): N 128.470 128.470 123.622 4.848 RESID 14 (V): HA 4.700 4.700 4.528 0.172 RESID 14 (V): H 8.840 8.840 8.878 -0.038 RESID 15 (E): N 124.840 124.840 125.926 -1.086 RESID 15 (E): HA 4.620 4.620 4.801 -0.181 RESID 15 (E): H 7.950 7.950 8.112 -0.162 RESID 16 (D): N 125.840 125.840 120.096 5.744 RESID 16 (D): HA 4.540 4.540 4.332 0.208 RESID 16 (D): H 9.360 9.360 8.811 0.549 RESID 17 (E): HA 4.290 4.290 4.297 -0.007 RESID 17 (E): CA 55.540 55.540 55.618 -0.078 RESID 18 (S): N 124.990 124.990 114.740 10.250 RESID 18 (S): HA 4.610 4.610 4.316 0.294 RESID 18 (S): H 8.820 8.820 8.640 0.180 RESID 19 (M): N 119.940 119.940 121.834 -1.894 RESID 19 (M): H 9.030 9.030 8.086 0.944 RESID 20 (I): N 118.700 118.700 118.294 0.406 RESID 20 (I): H 7.200 7.200 7.530 -0.330 RESID 21 (A): N 123.500 123.500 124.549 -1.049 RESID 21 (A): CB 18.860 18.860 17.869 0.991 RESID 21 (A): H 8.370 8.370 8.280 0.090 RESID 22 (M): N 115.790 115.790 118.881 -3.091 RESID 22 (M): HA 4.160 4.160 4.183 -0.023 RESID 22 (M): CA 58.440 58.440 58.602 -0.162 RESID 22 (M): H 8.090 8.090 7.872 0.218 RESID 23 (L): N 120.400 120.400 119.702 0.698 RESID 23 (L): H 7.490 7.490 7.643 -0.153 RESID 24 (I): N 120.840 120.840 120.112 0.728 RESID 24 (I): HA 3.520 3.520 4.008 -0.488 RESID 24 (I): CA 67.190 67.190 63.972 3.218 RESID 24 (I): CB 38.440 38.440 39.135 -0.695 RESID 24 (I): H 8.630 8.630 8.687 -0.057 RESID 25 (E): N 119.380 119.380 119.398 -0.018 RESID 25 (E): H 8.550 8.550 7.839 0.711 RESID 26 (D): N 119.700 119.700 116.868 2.832 RESID 26 (D): H 8.890 8.890 7.803 1.087 RESID 27 (T): N 117.460 117.460 116.730 0.730 RESID 27 (T): HA 4.270 4.270 4.121 0.149 RESID 27 (T): CA 68.890 68.890 65.215 3.675 RESID 27 (T): H 8.100 8.100 7.494 0.606 RESID 28 (L): N 120.440 120.440 123.458 -3.018 RESID 28 (L): HA 3.920 3.920 4.202 -0.282 RESID 28 (L): CA 58.440 58.440 57.739 0.701 RESID 28 (L): H 8.610 8.610 8.363 0.247 RESID 29 (C): N 116.920 116.920 117.917 -0.997 RESID 29 (C): H 8.180 8.180 8.034 0.146 RESID 30 (E): N 122.820 122.820 119.831 2.989 RESID 30 (E): HA 4.160 4.160 4.263 -0.103 RESID 30 (E): CA 59.690 59.690 58.151 1.539 RESID 30 (E): H 8.060 8.060 7.738 0.322 RESID 31 (L): N 116.980 116.980 119.211 -2.231 RESID 31 (L): H 7.660 7.660 7.622 0.038 RESID 32 (G): N 105.410 105.410 105.316 0.094 RESID 32 (G): H 7.600 7.600 8.053 -0.453 RESID 33 (H): N 119.380 119.380 117.344 2.036 RESID 33 (H): HA 5.130 5.130 4.498 0.632 RESID 33 (H): CA 56.350 56.350 57.834 -1.484 RESID 33 (H): CB 33.470 33.470 30.160 3.311 RESID 33 (H): H 7.780 7.780 7.534 0.246 RESID 34 (E): N 117.930 117.930 120.118 -2.188 RESID 34 (E): H 8.870 8.870 8.666 0.204 RESID 35 (V): N 125.860 125.860 117.974 7.886 RESID 35 (V): HA 4.710 4.710 4.158 0.552 RESID 35 (V): H 8.870 8.870 7.771 1.099 RESID 36 (A): N 132.950 132.950 129.504 3.446 RESID 36 (A): HA 4.200 4.200 4.644 -0.444 RESID 36 (A): CB 23.860 23.860 20.256 3.604 RESID 36 (A): H 9.110 9.110 8.253 0.857 RESID 37 (A): N 115.420 115.420 120.820 -5.400 RESID 37 (A): H 7.480 7.480 8.117 -0.637 RESID 38 (T): N 112.980 112.980 115.787 -2.807 RESID 38 (T): H 8.170 8.170 8.358 -0.188 RESID 39 (A): CB 22.610 22.610 18.809 3.801 RESID 40 (S): N 113.630 113.630 116.353 -2.723 RESID 40 (S): HA 4.450 4.450 4.673 -0.223 RESID 40 (S): CA 57.480 57.480 58.263 -0.783 RESID 40 (S): H 8.980 8.980 8.733 0.247 RESID 41 (R): N 117.890 117.890 127.893 -10.003 RESID 41 (R): CB 34.110 34.110 32.735 1.375 RESID 41 (R): H 7.340 7.340 8.582 -1.242 RESID 42 (M): N 123.460 123.460 124.726 -1.266 RESID 42 (M): HA 4.040 4.040 3.383 0.657 RESID 42 (M): H 9.340 9.340 8.983 0.357 RESID 43 (Q): N 117.010 117.010 118.836 -1.826 RESID 43 (Q): H 8.940 8.940 8.453 0.487 RESID 44 (E): N 117.430 117.430 119.838 -2.408 RESID 44 (E): CB 26.690 26.690 29.352 -2.662 RESID 44 (E): H 7.160 7.160 8.437 -1.277 RESID 45 (A): N 121.060 121.060 122.692 -1.632 RESID 45 (A): HA 3.680 3.680 3.921 -0.241 RESID 45 (A): CA 55.940 55.940 55.185 0.755 RESID 45 (A): CB 20.940 20.940 18.154 2.786 RESID 45 (A): H 8.220 8.220 8.520 -0.300 RESID 46 (L): N 116.750 116.750 117.862 -1.112 RESID 46 (L): H 8.350 8.350 7.368 0.982 RESID 47 (D): N 117.760 117.760 118.182 -0.422 RESID 47 (D): H 7.400 7.400 8.549 -1.149 RESID 48 (I): N 118.660 118.660 114.864 3.796 RESID 48 (I): H 8.220 8.220 7.433 0.787 RESID 49 (A): N 123.150 123.150 123.907 -0.757 RESID 49 (A): HA 4.040 4.040 4.076 -0.036 RESID 49 (A): CA 55.940 55.940 53.937 2.003 RESID 49 (A): CB 18.120 18.120 19.384 -1.264 RESID 49 (A): H 8.610 8.610 7.457 1.153 RESID 50 (R): N 113.110 113.110 119.191 -6.081 RESID 50 (R): CB 26.570 26.570 29.812 -3.242 RESID 50 (R): H 7.440 7.440 7.958 -0.518 RESID 51 (K): N 114.910 114.910 118.848 -3.938 RESID 51 (K): H 7.550 7.550 7.642 -0.092 RESID 52 (G): N 108.150 108.150 107.323 0.827 RESID 52 (G): H 8.920 8.920 8.448 0.472 RESID 53 (Q): N 120.450 120.450 119.518 0.932 RESID 53 (Q): H 8.320 8.320 8.010 0.310 RESID 54 (F): N 119.090 119.090 114.988 4.102 RESID 54 (F): H 7.180 7.180 7.487 -0.307 RESID 55 (D): N 117.290 117.290 120.896 -3.606 RESID 55 (D): H 9.330 9.330 8.186 1.144 RESID 56 (I): N 109.550 109.550 118.151 -8.601 RESID 56 (I): HA 5.220 5.220 4.414 0.806 RESID 56 (I): CA 59.690 59.690 60.122 -0.432 RESID 56 (I): H 7.690 7.690 8.364 -0.674 RESID 57 (A): N 122.390 122.390 124.934 -2.544 RESID 57 (A): HA 5.480 5.480 5.082 0.398 RESID 57 (A): CA 50.940 50.940 51.630 -0.690 RESID 57 (A): H 8.000 8.000 8.475 -0.475 RESID 59 (I): N 122.950 122.950 128.974 -6.024 RESID 59 (I): HA 4.990 4.990 4.421 0.569 RESID 59 (I): CA 57.190 57.190 60.142 -2.951 RESID 59 (I): H 8.930 8.930 7.980 0.950 RESID 60 (D): N 127.320 127.320 123.110 4.210 RESID 60 (D): HA 5.100 5.100 4.471 0.629 RESID 60 (D): CA 55.100 55.100 54.188 0.912 RESID 60 (D): H 8.360 8.360 7.555 0.805 RESID 61 (V): N 121.040 121.040 117.683 3.357 RESID 61 (V): HA 3.700 3.700 3.762 -0.062 RESID 61 (V): CA 64.630 64.630 63.196 1.434 RESID 61 (V): CB 31.590 31.590 31.659 -0.069 RESID 61 (V): H 8.540 8.540 8.293 0.247 RESID 63 (L): N 121.830 121.830 119.886 1.944 RESID 63 (L): HA 4.400 4.400 4.484 -0.084 RESID 63 (L): CA 52.810 52.810 54.629 -1.819 RESID 63 (L): H 8.960 8.960 7.424 1.536 RESID 64 (D): N 128.450 128.450 119.308 9.142 RESID 64 (D): HA 4.290 4.290 4.376 -0.086 RESID 64 (D): CA 55.940 55.940 55.165 0.775 RESID 64 (D): CB 40.390 40.390 40.303 0.087 RESID 64 (D): H 9.840 9.840 8.594 1.246 RESID 65 (G): N 133.580 133.580 103.878 29.702 RESID 65 (G): H 8.400 8.400 7.684 0.716 RESID 66 (E): N 121.110 121.110 118.171 2.939 RESID 66 (E): HA 4.920 4.920 4.079 0.841 RESID 66 (E): CA 53.100 53.100 56.371 -3.272 RESID 66 (E): H 7.790 7.790 8.296 -0.506 RESID 69 (Y): N 120.020 120.020 116.072 3.948 RESID 69 (Y): HA 4.410 4.410 4.174 0.236 RESID 69 (Y): CA 60.970 60.970 57.822 3.148 RESID 69 (Y): H 6.480 6.480 7.255 -0.775 RESID 71 (V): N 115.000 115.000 117.253 -2.253 RESID 71 (V): H 7.640 7.640 7.690 -0.050 RESID 72 (A): N 122.000 122.000 124.368 -2.368 RESID 72 (A): CB 20.110 20.110 18.499 1.611 RESID 72 (A): H 6.890 6.890 8.008 -1.118 RESID 73 (D): N 116.020 116.020 118.870 -2.850 RESID 73 (D): H 8.610 8.610 7.679 0.931 RESID 74 (I): N 120.950 120.950 121.006 -0.056 RESID 74 (I): H 7.060 7.060 7.376 -0.316 RESID 75 (L): N 119.760 119.760 119.630 0.130 RESID 75 (L): H 7.460 7.460 8.432 -0.972 RESID 76 (A): N 121.160 121.160 118.300 2.860 RESID 76 (A): H 8.910 8.910 7.765 1.145 RESID 77 (E): N 120.340 120.340 118.559 1.781 RESID 77 (E): H 7.800 7.800 8.079 -0.279 RESID 78 (R): N 116.210 116.210 114.004 2.206 RESID 78 (R): H 7.740 7.740 7.388 0.352 RESID 79 (N): N 116.230 116.230 118.441 -2.211 RESID 79 (N): H 8.030 8.030 7.793 0.237 RESID 80 (V): N 121.200 121.200 121.289 -0.089 RESID 80 (V): H 8.200 8.200 7.916 0.284 RESID 82 (F): N 113.440 113.440 119.758 -6.318 RESID 82 (F): HA 5.690 5.690 5.087 0.603 RESID 82 (F): CA 55.480 55.480 56.175 -0.695 RESID 82 (F): CB 43.610 43.610 40.331 3.279 RESID 82 (F): H 7.310 7.310 8.313 -1.003 RESID 83 (I): N 115.230 115.230 118.207 -2.977 RESID 83 (I): HA 4.260 4.260 3.587 0.673 RESID 83 (I): CA 59.690 59.690 60.217 -0.527 RESID 83 (I): H 7.880 7.880 7.984 -0.104 RESID 84 (F): N 122.680 122.680 123.849 -1.169 RESID 84 (F): HA 6.190 6.190 4.912 1.278 RESID 84 (F): CA 55.470 55.470 56.561 -1.091 RESID 84 (F): H 8.360 8.360 8.278 0.082 RESID 85 (A): N 123.760 123.760 120.991 2.769 RESID 85 (A): HA 5.540 5.540 4.562 0.978 RESID 85 (A): CA 50.940 50.940 52.087 -1.147 RESID 85 (A): H 8.570 8.570 7.383 1.187 RESID 86 (T): N 114.260 114.260 112.151 2.109 RESID 86 (T): HA 4.290 4.290 4.333 -0.043 RESID 86 (T): CA 56.720 56.720 61.601 -4.881 RESID 86 (T): CB 69.610 69.610 68.552 1.058 RESID 86 (T): H 8.640 8.640 7.751 0.889 RESID 87 (G): N 112.830 112.830 111.128 1.702 RESID 87 (G): H 8.590 8.590 8.688 -0.098 RESID 89 (G): N 111.750 111.750 110.190 1.560 RESID 89 (G): H 8.300 8.300 7.741 0.559 RESID 90 (S): CA 57.970 57.970 58.494 -0.524 RESID 90 (S): H 4.990 4.990 8.550 -3.560 RESID 91 (K): N 122.950 122.950 125.842 -2.892 RESID 91 (K): H 8.180 8.180 9.088 -0.908 RESID 92 (G): N 109.390 109.390 110.997 -1.607 RESID 92 (G): H 8.320 8.320 8.297 0.023 RESID 93 (L): N 121.760 121.760 115.751 6.009 RESID 93 (L): CB 42.970 42.970 40.946 2.024 RESID 93 (L): H 7.910 7.910 7.661 0.249 RESID 94 (D): N 122.710 122.710 118.644 4.066 RESID 94 (D): H 7.650 7.650 8.389 -0.739 RESID 95 (T): N 117.650 117.650 114.254 3.396 RESID 95 (T): H 8.210 8.210 7.960 0.250 RESID 96 (R): N 122.360 122.360 120.595 1.765 RESID 96 (R): H 8.700 8.700 8.734 -0.034 RESID 97 (Y): N 117.080 117.080 120.105 -3.025 RESID 97 (Y): CB 39.220 39.220 39.174 0.046 RESID 97 (Y): H 8.000 8.000 7.863 0.137 RESID 98 (S): N 114.730 114.730 109.765 4.965 RESID 98 (S): H 7.580 7.580 8.407 -0.827 RESID 99 (N): N 117.230 117.230 117.860 -0.630 RESID 99 (N): H 8.600 8.600 8.571 0.029 RESID 100 (I): N 124.250 124.250 114.855 9.395 RESID 100 (I): H 7.520 7.520 7.984 -0.464 RESID 102 (L): N 121.060 121.060 118.459 2.601 RESID 102 (L): H 7.870 7.870 7.873 -0.003 RESID 103 (L): N 126.970 126.970 123.152 3.818 RESID 103 (L): HA 4.620 4.620 4.530 0.090 RESID 103 (L): CA 54.690 54.690 54.362 0.328 RESID 103 (L): H 9.080 9.080 7.933 1.147 RESID 104 (T): N 118.430 118.430 116.337 2.093 RESID 104 (T): HA 4.760 4.760 4.043 0.717 RESID 104 (T): CA 63.440 63.440 65.780 -2.340 RESID 104 (T): H 8.430 8.430 8.499 -0.069 RESID 105 (K): N 122.030 122.030 118.133 3.897 RESID 105 (K): HA 4.290 4.290 4.187 0.103 RESID 105 (K): CA 54.690 54.690 56.112 -1.423 RESID 105 (K): H 8.170 8.170 8.128 0.042 RESID 107 (F): N 118.490 118.490 116.911 1.579 RESID 107 (F): H 7.470 7.470 7.626 -0.156 RESID 109 (D): N 124.810 124.810 117.954 6.856 RESID 109 (D): HA 4.710 4.710 4.835 -0.125 RESID 109 (D): H 9.130 9.130 8.149 0.981 RESID 110 (S): HA 4.270 4.270 4.244 0.026 RESID 110 (S): CA 59.690 59.690 58.923 0.767 RESID 111 (E): N 123.780 123.780 121.861 1.919 RESID 111 (E): HA 4.060 4.060 3.985 0.075 RESID 111 (E): CA 58.440 58.440 60.213 -1.773 RESID 111 (E): H 7.410 7.410 8.769 -1.359 RESID 112 (L): N 120.180 120.180 118.920 1.260 RESID 112 (L): HA 3.900 3.900 3.879 0.021 RESID 112 (L): CA 58.440 58.440 58.373 0.066 RESID 112 (L): H 7.670 7.670 8.126 -0.456 RESID 113 (E): N 118.380 118.380 118.579 -0.199 RESID 113 (E): HA 3.730 3.730 3.897 -0.167 RESID 113 (E): CA 60.940 60.940 59.612 1.327 RESID 113 (E): H 8.530 8.530 8.285 0.245 RESID 114 (A): N 117.790 117.790 118.472 -0.682 RESID 114 (A): HA 4.140 4.140 4.217 -0.077 RESID 114 (A): CA 55.540 55.540 54.615 0.925 RESID 114 (A): CB 18.440 18.440 18.684 -0.244 RESID 114 (A): H 7.480 7.480 7.360 0.120 RESID 115 (V): N 116.000 116.000 115.163 0.837 RESID 115 (V): HA 4.030 4.030 4.136 -0.106 RESID 115 (V): CA 65.940 65.940 62.742 3.197 RESID 115 (V): H 7.540 7.540 8.019 -0.479 RESID 116 (L): HA 4.280 4.280 4.157 0.123 RESID 116 (L): CA 57.570 57.570 58.326 -0.756 RESID 117 (V): N 119.140 119.140 115.304 3.836 RESID 117 (V): H 8.200 8.200 7.974 0.226 RESID 120 (S): N 115.730 115.730 114.991 0.739 RESID 120 (S): H 7.780 7.780 7.866 -0.086 RESID 121 (K): N 120.870 120.870 119.278 1.592 RESID 121 (K): H 7.540 7.540 8.453 -0.913 RESID 122 (E): N 120.160 120.160 115.612 4.548 RESID 122 (E): H 8.140 8.140 8.192 -0.052 N HA C CA CB H RESID 5 (T): 2.918 ----- ----- ----- ----- -0.023 RESID 6 (E): 5.655 ----- ----- ----- ----- -0.171 RESID 7 (R): 4.036 ----- ----- ----- ----- 0.245 RESID 8 (R): 5.145 0.016 ----- ----- ----- 0.348 RESID 9 (L): 9.303 -0.082 ----- ----- ----- 2.986 RESID 10 (R): 0.076 0.517 ----- 2.546 ----- 1.029 RESID 11 (V): 9.354 0.397 ----- ----- ----- 1.006 RESID 12 (L): 1.856 0.195 ----- ----- ----- -0.703 RESID 13 (V): 3.730 0.495 ----- ----- ----- 0.124 RESID 14 (V): 4.848 0.172 ----- ----- ----- -0.038 RESID 15 (E): -1.086 -0.181 ----- ----- ----- -0.162 RESID 16 (D): 5.744 0.208 ----- ----- ----- 0.549 RESID 17 (E): ----- -0.007 ----- -0.078 ----- ----- RESID 18 (S): 10.250 0.294 ----- ----- ----- 0.180 RESID 19 (M): -1.894 ----- ----- ----- ----- 0.944 RESID 20 (I): 0.406 ----- ----- ----- ----- -0.330 RESID 21 (A): -1.049 ----- ----- ----- 0.991 0.090 RESID 22 (M): -3.091 -0.023 ----- -0.162 ----- 0.218 RESID 23 (L): 0.698 ----- ----- ----- ----- -0.153 RESID 24 (I): 0.728 -0.488 ----- 3.218 -0.695 -0.057 RESID 25 (E): -0.018 ----- ----- ----- ----- 0.711 RESID 26 (D): 2.832 ----- ----- ----- ----- 1.087 RESID 27 (T): 0.730 0.149 ----- 3.675 ----- 0.606 RESID 28 (L): -3.018 -0.282 ----- 0.701 ----- 0.247 RESID 29 (C): -0.997 ----- ----- ----- ----- 0.146 RESID 30 (E): 2.989 -0.103 ----- 1.539 ----- 0.322 RESID 31 (L): -2.231 ----- ----- ----- ----- 0.038 RESID 32 (G): 0.094 ----- ----- ----- ----- -0.453 RESID 33 (H): 2.036 0.632 ----- -1.484 3.311 0.246 RESID 34 (E): -2.188 ----- ----- ----- ----- 0.204 RESID 35 (V): 7.886 0.552 ----- ----- ----- 1.099 RESID 36 (A): 3.446 -0.444 ----- ----- 3.604 0.857 RESID 37 (A): -5.400 ----- ----- ----- ----- -0.637 RESID 38 (T): -2.807 ----- ----- ----- ----- -0.188 RESID 39 (A): ----- ----- ----- ----- 3.801 ----- RESID 40 (S): -2.723 -0.223 ----- -0.783 ----- 0.247 RESID 41 (R): -10.003 ----- ----- ----- 1.375 -1.242 RESID 42 (M): -1.266 0.657 ----- ----- ----- 0.357 RESID 43 (Q): -1.826 ----- ----- ----- ----- 0.487 RESID 44 (E): -2.408 ----- ----- ----- -2.662 -1.277 RESID 45 (A): -1.632 -0.241 ----- 0.755 2.786 -0.300 RESID 46 (L): -1.112 ----- ----- ----- ----- 0.982 RESID 47 (D): -0.422 ----- ----- ----- ----- -1.149 RESID 48 (I): 3.796 ----- ----- ----- ----- 0.787 RESID 49 (A): -0.757 -0.036 ----- 2.003 -1.264 1.153 RESID 50 (R): -6.081 ----- ----- ----- -3.242 -0.518 RESID 51 (K): -3.938 ----- ----- ----- ----- -0.092 RESID 52 (G): 0.827 ----- ----- ----- ----- 0.472 RESID 53 (Q): 0.932 ----- ----- ----- ----- 0.310 RESID 54 (F): 4.102 ----- ----- ----- ----- -0.307 RESID 55 (D): -3.606 ----- ----- ----- ----- 1.144 RESID 56 (I): -8.601 0.806 ----- -0.432 ----- -0.674 RESID 57 (A): -2.544 0.398 ----- -0.690 ----- -0.475 RESID 59 (I): -6.024 0.569 ----- -2.951 ----- 0.950 RESID 60 (D): 4.210 0.629 ----- 0.912 ----- 0.805 RESID 61 (V): 3.357 -0.062 ----- 1.434 -0.069 0.247 RESID 63 (L): 1.944 -0.084 ----- -1.819 ----- 1.536 RESID 64 (D): 9.142 -0.086 ----- 0.775 0.087 1.246 RESID 65 (G): 29.702 ----- ----- ----- ----- 0.716 RESID 66 (E): 2.939 0.841 ----- -3.272 ----- -0.506 RESID 69 (Y): 3.948 0.236 ----- 3.148 ----- -0.775 RESID 71 (V): -2.253 ----- ----- ----- ----- -0.050 RESID 72 (A): -2.368 ----- ----- ----- 1.611 -1.118 RESID 73 (D): -2.850 ----- ----- ----- ----- 0.931 RESID 74 (I): -0.056 ----- ----- ----- ----- -0.316 RESID 75 (L): 0.130 ----- ----- ----- ----- -0.972 RESID 76 (A): 2.860 ----- ----- ----- ----- 1.145 RESID 77 (E): 1.781 ----- ----- ----- ----- -0.279 RESID 78 (R): 2.206 ----- ----- ----- ----- 0.352 RESID 79 (N): -2.211 ----- ----- ----- ----- 0.237 RESID 80 (V): -0.089 ----- ----- ----- ----- 0.284 RESID 82 (F): -6.318 0.603 ----- -0.695 3.279 -1.003 RESID 83 (I): -2.977 0.673 ----- -0.527 ----- -0.104 RESID 84 (F): -1.169 1.278 ----- -1.091 ----- 0.082 RESID 85 (A): 2.769 0.978 ----- -1.147 ----- 1.187 RESID 86 (T): 2.109 -0.043 ----- -4.881 1.058 0.889 RESID 87 (G): 1.702 ----- ----- ----- ----- -0.098 RESID 89 (G): 1.560 ----- ----- ----- ----- 0.559 RESID 90 (S): ----- ----- ----- -0.524 ----- -3.560 RESID 91 (K): -2.892 ----- ----- ----- ----- -0.908 RESID 92 (G): -1.607 ----- ----- ----- ----- 0.023 RESID 93 (L): 6.009 ----- ----- ----- 2.024 0.249 RESID 94 (D): 4.066 ----- ----- ----- ----- -0.739 RESID 95 (T): 3.396 ----- ----- ----- ----- 0.250 RESID 96 (R): 1.765 ----- ----- ----- ----- -0.034 RESID 97 (Y): -3.025 ----- ----- ----- 0.046 0.137 RESID 98 (S): 4.965 ----- ----- ----- ----- -0.827 RESID 99 (N): -0.630 ----- ----- ----- ----- 0.029 RESID 100 (I): 9.395 ----- ----- ----- ----- -0.464 RESID 102 (L): 2.601 ----- ----- ----- ----- -0.003 RESID 103 (L): 3.818 0.090 ----- 0.328 ----- 1.147 RESID 104 (T): 2.093 0.717 ----- -2.340 ----- -0.069 RESID 105 (K): 3.897 0.103 ----- -1.423 ----- 0.042 RESID 107 (F): 1.579 ----- ----- ----- ----- -0.156 RESID 109 (D): 6.856 -0.125 ----- ----- ----- 0.981 RESID 110 (S): ----- 0.026 ----- 0.767 ----- ----- RESID 111 (E): 1.919 0.075 ----- -1.773 ----- -1.359 RESID 112 (L): 1.260 0.021 ----- 0.066 ----- -0.456 RESID 113 (E): -0.199 -0.167 ----- 1.327 ----- 0.245 RESID 114 (A): -0.682 -0.077 ----- 0.925 -0.244 0.120 RESID 115 (V): 0.837 -0.106 ----- 3.197 ----- -0.479 RESID 116 (L): ----- 0.123 ----- -0.756 ----- ----- RESID 117 (V): 3.836 ----- ----- ----- ----- 0.226 RESID 120 (S): 0.739 ----- ----- ----- ----- -0.086 RESID 121 (K): 1.592 ----- ----- ----- ----- -0.913 RESID 122 (E): 4.548 ----- ----- ----- ----- -0.052 DATA CS_STAT_INFO N RMS: 4.876 ppm Count: 102 Average Difference: -1.253 +/- 4.735 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 50 Average Difference: -0.199 +/- 0.387 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: 1.897 ppm Count: 36 Average Difference: -0.014 +/- 1.924 ppm DATA CS_STAT_INFO CB RMS: 2.203 ppm Count: 18 Average Difference: -0.878 +/- 2.079 ppm DATA CS_STAT_INFO HN RMS: 0.796 ppm Count: 103 Average Difference: -0.101 +/- 0.794 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 119.251 2.269 RESID 4 (M): H 8.450 8.450 8.097 0.353 RESID 5 (T): N 115.270 115.270 108.738 6.532 RESID 5 (T): H 8.090 8.090 7.409 0.681 RESID 6 (E): N 123.580 123.580 121.817 1.763 RESID 6 (E): H 8.430 8.430 8.505 -0.075 RESID 7 (R): N 120.850 120.850 119.143 1.707 RESID 7 (R): H 8.030 8.030 8.724 -0.694 RESID 8 (R): N 125.410 125.410 117.618 7.792 RESID 8 (R): HA 4.370 4.370 4.253 0.117 RESID 8 (R): H 8.310 8.310 7.911 0.399 RESID 9 (L): N 130.330 130.330 121.269 9.061 RESID 9 (L): HA 4.610 4.610 4.133 0.477 RESID 9 (L): H 11.100 11.100 7.920 3.180 RESID 10 (R): N 121.420 121.420 122.164 -0.744 RESID 10 (R): HA 5.010 5.010 4.689 0.321 RESID 10 (R): CA 55.940 55.940 53.960 1.980 RESID 10 (R): H 9.620 9.620 7.740 1.880 RESID 11 (V): N 125.110 125.110 120.650 4.460 RESID 11 (V): HA 4.970 4.970 4.563 0.407 RESID 11 (V): H 9.210 9.210 8.856 0.354 RESID 12 (L): N 130.050 130.050 128.948 1.102 RESID 12 (L): HA 4.780 4.780 4.690 0.090 RESID 12 (L): H 8.260 8.260 8.376 -0.116 RESID 13 (V): N 128.060 128.060 119.524 8.536 RESID 13 (V): HA 4.610 4.610 4.559 0.051 RESID 13 (V): H 8.330 8.330 7.851 0.479 RESID 14 (V): N 128.470 128.470 116.131 12.339 RESID 14 (V): HA 4.700 4.700 4.762 -0.062 RESID 14 (V): H 8.840 8.840 8.661 0.179 RESID 15 (E): N 124.840 124.840 122.551 2.289 RESID 15 (E): HA 4.620 4.620 4.763 -0.143 RESID 15 (E): H 7.950 7.950 8.370 -0.420 RESID 16 (D): N 125.840 125.840 122.122 3.718 RESID 16 (D): HA 4.540 4.540 4.199 0.341 RESID 16 (D): H 9.360 9.360 8.925 0.435 RESID 17 (E): HA 4.290 4.290 4.125 0.165 RESID 17 (E): CA 55.540 55.540 56.616 -1.076 RESID 18 (S): N 124.990 124.990 114.163 10.827 RESID 18 (S): HA 4.610 4.610 4.477 0.133 RESID 18 (S): H 8.820 8.820 8.651 0.169 RESID 19 (M): N 119.940 119.940 123.382 -3.442 RESID 19 (M): H 9.030 9.030 8.261 0.769 RESID 20 (I): N 118.700 118.700 117.230 1.470 RESID 20 (I): H 7.200 7.200 7.526 -0.326 RESID 21 (A): N 123.500 123.500 122.571 0.929 RESID 21 (A): CB 18.860 18.860 18.898 -0.038 RESID 21 (A): H 8.370 8.370 7.923 0.447 RESID 22 (M): N 115.790 115.790 118.888 -3.098 RESID 22 (M): HA 4.160 4.160 4.263 -0.103 RESID 22 (M): CA 58.440 58.440 58.144 0.296 RESID 22 (M): H 8.090 8.090 7.716 0.374 RESID 23 (L): N 120.400 120.400 119.018 1.382 RESID 23 (L): H 7.490 7.490 7.647 -0.157 RESID 24 (I): N 120.840 120.840 121.417 -0.577 RESID 24 (I): HA 3.520 3.520 4.001 -0.481 RESID 24 (I): CA 67.190 67.190 63.303 3.887 RESID 24 (I): CB 38.440 38.440 39.471 -1.031 RESID 24 (I): H 8.630 8.630 8.738 -0.108 RESID 25 (E): N 119.380 119.380 120.068 -0.688 RESID 25 (E): H 8.550 8.550 7.898 0.652 RESID 26 (D): N 119.700 119.700 116.965 2.735 RESID 26 (D): H 8.890 8.890 7.808 1.082 RESID 27 (T): N 117.460 117.460 115.998 1.462 RESID 27 (T): HA 4.270 4.270 4.083 0.187 RESID 27 (T): CA 68.890 68.890 65.293 3.597 RESID 27 (T): H 8.100 8.100 7.410 0.690 RESID 28 (L): N 120.440 120.440 124.098 -3.658 RESID 28 (L): HA 3.920 3.920 4.078 -0.158 RESID 28 (L): CA 58.440 58.440 58.002 0.438 RESID 28 (L): H 8.610 8.610 8.797 -0.187 RESID 29 (C): N 116.920 116.920 117.389 -0.469 RESID 29 (C): H 8.180 8.180 8.041 0.139 RESID 30 (E): N 122.820 122.820 119.530 3.290 RESID 30 (E): HA 4.160 4.160 4.223 -0.063 RESID 30 (E): CA 59.690 59.690 58.217 1.474 RESID 30 (E): H 8.060 8.060 7.477 0.583 RESID 31 (L): N 116.980 116.980 119.204 -2.224 RESID 31 (L): H 7.660 7.660 8.251 -0.591 RESID 32 (G): N 105.410 105.410 105.102 0.308 RESID 32 (G): H 7.600 7.600 8.609 -1.009 RESID 33 (H): N 119.380 119.380 118.066 1.314 RESID 33 (H): HA 5.130 5.130 4.404 0.726 RESID 33 (H): CA 56.350 56.350 58.049 -1.699 RESID 33 (H): CB 33.470 33.470 30.044 3.426 RESID 33 (H): H 7.780 7.780 7.917 -0.137 RESID 34 (E): N 117.930 117.930 120.158 -2.228 RESID 34 (E): H 8.870 8.870 8.180 0.690 RESID 35 (V): N 125.860 125.860 120.131 5.729 RESID 35 (V): HA 4.710 4.710 4.064 0.646 RESID 35 (V): H 8.870 8.870 8.134 0.736 RESID 36 (A): N 132.950 132.950 130.666 2.284 RESID 36 (A): HA 4.200 4.200 4.907 -0.707 RESID 36 (A): CB 23.860 23.860 20.612 3.248 RESID 36 (A): H 9.110 9.110 8.275 0.835 RESID 37 (A): N 115.420 115.420 121.698 -6.278 RESID 37 (A): H 7.480 7.480 8.391 -0.911 RESID 38 (T): N 112.980 112.980 116.566 -3.586 RESID 38 (T): H 8.170 8.170 8.414 -0.244 RESID 39 (A): CB 22.610 22.610 19.082 3.528 RESID 40 (S): N 113.630 113.630 117.071 -3.441 RESID 40 (S): HA 4.450 4.450 4.351 0.099 RESID 40 (S): CA 57.480 57.480 59.061 -1.581 RESID 40 (S): H 8.980 8.980 8.518 0.462 RESID 41 (R): N 117.890 117.890 128.014 -10.124 RESID 41 (R): CB 34.110 34.110 32.808 1.302 RESID 41 (R): H 7.340 7.340 8.757 -1.417 RESID 42 (M): N 123.460 123.460 125.217 -1.757 RESID 42 (M): HA 4.040 4.040 3.595 0.445 RESID 42 (M): H 9.340 9.340 8.741 0.599 RESID 43 (Q): N 117.010 117.010 119.242 -2.232 RESID 43 (Q): H 8.940 8.940 8.514 0.426 RESID 44 (E): N 117.430 117.430 118.950 -1.520 RESID 44 (E): CB 26.690 26.690 29.208 -2.518 RESID 44 (E): H 7.160 7.160 8.538 -1.378 RESID 45 (A): N 121.060 121.060 121.945 -0.885 RESID 45 (A): HA 3.680 3.680 4.063 -0.383 RESID 45 (A): CA 55.940 55.940 55.128 0.812 RESID 45 (A): CB 20.940 20.940 18.447 2.493 RESID 45 (A): H 8.220 8.220 8.549 -0.329 RESID 46 (L): N 116.750 116.750 117.961 -1.211 RESID 46 (L): H 8.350 8.350 7.521 0.829 RESID 47 (D): N 117.760 117.760 118.038 -0.278 RESID 47 (D): H 7.400 7.400 7.709 -0.309 RESID 48 (I): N 118.660 118.660 114.460 4.200 RESID 48 (I): H 8.220 8.220 7.224 0.996 RESID 49 (A): N 123.150 123.150 123.563 -0.413 RESID 49 (A): HA 4.040 4.040 3.938 0.102 RESID 49 (A): CA 55.940 55.940 54.005 1.935 RESID 49 (A): CB 18.120 18.120 18.642 -0.522 RESID 49 (A): H 8.610 8.610 6.924 1.686 RESID 50 (R): N 113.110 113.110 118.667 -5.557 RESID 50 (R): CB 26.570 26.570 30.023 -3.453 RESID 50 (R): H 7.440 7.440 7.846 -0.406 RESID 51 (K): N 114.910 114.910 117.647 -2.737 RESID 51 (K): H 7.550 7.550 7.522 0.028 RESID 52 (G): N 108.150 108.150 107.468 0.682 RESID 52 (G): H 8.920 8.920 8.090 0.830 RESID 53 (Q): N 120.450 120.450 123.116 -2.666 RESID 53 (Q): H 8.320 8.320 8.221 0.099 RESID 54 (F): N 119.090 119.090 116.558 2.532 RESID 54 (F): H 7.180 7.180 7.672 -0.492 RESID 55 (D): N 117.290 117.290 119.319 -2.029 RESID 55 (D): H 9.330 9.330 7.541 1.789 RESID 56 (I): N 109.550 109.550 118.612 -9.062 RESID 56 (I): HA 5.220 5.220 4.342 0.878 RESID 56 (I): CA 59.690 59.690 59.837 -0.147 RESID 56 (I): H 7.690 7.690 7.589 0.101 RESID 57 (A): N 122.390 122.390 124.673 -2.283 RESID 57 (A): HA 5.480 5.480 5.706 -0.226 RESID 57 (A): CA 50.940 50.940 51.149 -0.209 RESID 57 (A): H 8.000 8.000 8.288 -0.288 RESID 59 (I): N 122.950 122.950 128.363 -5.413 RESID 59 (I): HA 4.990 4.990 4.502 0.488 RESID 59 (I): CA 57.190 57.190 59.857 -2.667 RESID 59 (I): H 8.930 8.930 7.617 1.313 RESID 60 (D): N 127.320 127.320 123.791 3.529 RESID 60 (D): HA 5.100 5.100 4.526 0.574 RESID 60 (D): CA 55.100 55.100 54.831 0.269 RESID 60 (D): H 8.360 8.360 7.646 0.714 RESID 61 (V): N 121.040 121.040 117.458 3.582 RESID 61 (V): HA 3.700 3.700 3.758 -0.058 RESID 61 (V): CA 64.630 64.630 63.458 1.172 RESID 61 (V): CB 31.590 31.590 31.377 0.214 RESID 61 (V): H 8.540 8.540 8.527 0.013 RESID 63 (L): N 121.830 121.830 120.953 0.877 RESID 63 (L): HA 4.400 4.400 4.603 -0.203 RESID 63 (L): CA 52.810 52.810 54.418 -1.608 RESID 63 (L): H 8.960 8.960 7.580 1.380 RESID 64 (D): N 128.450 128.450 118.776 9.674 RESID 64 (D): HA 4.290 4.290 4.404 -0.114 RESID 64 (D): CA 55.940 55.940 55.922 0.018 RESID 64 (D): CB 40.390 40.390 40.175 0.215 RESID 64 (D): H 9.840 9.840 9.085 0.755 RESID 65 (G): N 133.580 133.580 106.831 26.749 RESID 65 (G): H 8.400 8.400 8.028 0.372 RESID 66 (E): N 121.110 121.110 117.768 3.342 RESID 66 (E): HA 4.920 4.920 4.055 0.865 RESID 66 (E): CA 53.100 53.100 56.026 -2.926 RESID 66 (E): H 7.790 7.790 8.359 -0.569 RESID 69 (Y): N 120.020 120.020 118.131 1.889 RESID 69 (Y): HA 4.410 4.410 4.140 0.270 RESID 69 (Y): CA 60.970 60.970 57.497 3.473 RESID 69 (Y): H 6.480 6.480 7.561 -1.081 RESID 71 (V): N 115.000 115.000 121.114 -6.114 RESID 71 (V): H 7.640 7.640 7.747 -0.107 RESID 72 (A): N 122.000 122.000 122.997 -0.997 RESID 72 (A): CB 20.110 20.110 18.090 2.020 RESID 72 (A): H 6.890 6.890 7.922 -1.032 RESID 73 (D): N 116.020 116.020 118.322 -2.302 RESID 73 (D): H 8.610 8.610 7.540 1.070 RESID 74 (I): N 120.950 120.950 119.769 1.181 RESID 74 (I): H 7.060 7.060 7.393 -0.333 RESID 75 (L): N 119.760 119.760 120.571 -0.811 RESID 75 (L): H 7.460 7.460 8.666 -1.206 RESID 76 (A): N 121.160 121.160 117.892 3.268 RESID 76 (A): H 8.910 8.910 7.625 1.285 RESID 77 (E): N 120.340 120.340 119.030 1.310 RESID 77 (E): H 7.800 7.800 7.953 -0.153 RESID 78 (R): N 116.210 116.210 115.252 0.958 RESID 78 (R): H 7.740 7.740 7.443 0.297 RESID 79 (N): N 116.230 116.230 117.909 -1.679 RESID 79 (N): H 8.030 8.030 7.696 0.334 RESID 80 (V): N 121.200 121.200 114.473 6.727 RESID 80 (V): H 8.200 8.200 7.452 0.748 RESID 82 (F): N 113.440 113.440 120.411 -6.971 RESID 82 (F): HA 5.690 5.690 5.037 0.652 RESID 82 (F): CA 55.480 55.480 56.310 -0.831 RESID 82 (F): CB 43.610 43.610 40.490 3.120 RESID 82 (F): H 7.310 7.310 7.576 -0.266 RESID 83 (I): N 115.230 115.230 116.860 -1.630 RESID 83 (I): HA 4.260 4.260 3.457 0.803 RESID 83 (I): CA 59.690 59.690 59.620 0.070 RESID 83 (I): H 7.880 7.880 7.841 0.039 RESID 84 (F): N 122.680 122.680 120.883 1.797 RESID 84 (F): HA 6.190 6.190 4.875 1.315 RESID 84 (F): CA 55.470 55.470 56.864 -1.394 RESID 84 (F): H 8.360 8.360 8.222 0.138 RESID 85 (A): N 123.760 123.760 124.237 -0.477 RESID 85 (A): HA 5.540 5.540 4.982 0.558 RESID 85 (A): CA 50.940 50.940 51.825 -0.885 RESID 85 (A): H 8.570 8.570 7.700 0.870 RESID 86 (T): N 114.260 114.260 115.730 -1.470 RESID 86 (T): HA 4.290 4.290 4.763 -0.473 RESID 86 (T): CA 56.720 56.720 59.370 -2.650 RESID 86 (T): CB 69.610 69.610 71.106 -1.496 RESID 86 (T): H 8.640 8.640 7.701 0.939 RESID 87 (G): N 112.830 112.830 109.951 2.879 RESID 87 (G): H 8.590 8.590 8.623 -0.033 RESID 89 (G): N 111.750 111.750 110.287 1.463 RESID 89 (G): H 8.300 8.300 6.926 1.374 RESID 90 (S): CA 57.970 57.970 59.808 -1.838 RESID 90 (S): H 4.990 4.990 8.216 -3.226 RESID 91 (K): N 122.950 122.950 125.722 -2.772 RESID 91 (K): H 8.180 8.180 8.740 -0.560 RESID 92 (G): N 109.390 109.390 108.571 0.819 RESID 92 (G): H 8.320 8.320 7.803 0.517 RESID 93 (L): N 121.760 121.760 117.071 4.689 RESID 93 (L): CB 42.970 42.970 42.782 0.188 RESID 93 (L): H 7.910 7.910 7.395 0.515 RESID 94 (D): N 122.710 122.710 118.792 3.918 RESID 94 (D): H 7.650 7.650 8.333 -0.683 RESID 95 (T): N 117.650 117.650 112.926 4.724 RESID 95 (T): H 8.210 8.210 8.219 -0.009 RESID 96 (R): N 122.360 122.360 121.786 0.574 RESID 96 (R): H 8.700 8.700 9.151 -0.451 RESID 97 (Y): N 117.080 117.080 116.171 0.909 RESID 97 (Y): CB 39.220 39.220 38.398 0.822 RESID 97 (Y): H 8.000 8.000 8.329 -0.329 RESID 98 (S): N 114.730 114.730 111.898 2.832 RESID 98 (S): H 7.580 7.580 7.744 -0.164 RESID 99 (N): N 117.230 117.230 117.109 0.121 RESID 99 (N): H 8.600 8.600 8.368 0.232 RESID 100 (I): N 124.250 124.250 114.027 10.223 RESID 100 (I): H 7.520 7.520 7.963 -0.443 RESID 102 (L): N 121.060 121.060 116.273 4.787 RESID 102 (L): H 7.870 7.870 7.117 0.753 RESID 103 (L): N 126.970 126.970 118.407 8.563 RESID 103 (L): HA 4.620 4.620 4.477 0.143 RESID 103 (L): CA 54.690 54.690 55.075 -0.385 RESID 103 (L): H 9.080 9.080 7.771 1.309 RESID 104 (T): N 118.430 118.430 114.011 4.419 RESID 104 (T): HA 4.760 4.760 4.540 0.220 RESID 104 (T): CA 63.440 63.440 61.095 2.345 RESID 104 (T): H 8.430 8.430 8.378 0.052 RESID 105 (K): N 122.030 122.030 119.309 2.721 RESID 105 (K): HA 4.290 4.290 4.226 0.064 RESID 105 (K): CA 54.690 54.690 57.143 -2.453 RESID 105 (K): H 8.170 8.170 8.226 -0.056 RESID 107 (F): N 118.490 118.490 117.174 1.316 RESID 107 (F): H 7.470 7.470 8.184 -0.714 RESID 109 (D): N 124.810 124.810 117.811 6.999 RESID 109 (D): HA 4.710 4.710 4.773 -0.063 RESID 109 (D): H 9.130 9.130 8.273 0.857 RESID 110 (S): HA 4.270 4.270 4.504 -0.234 RESID 110 (S): CA 59.690 59.690 59.066 0.625 RESID 111 (E): N 123.780 123.780 120.572 3.208 RESID 111 (E): HA 4.060 4.060 3.903 0.157 RESID 111 (E): CA 58.440 58.440 59.804 -1.364 RESID 111 (E): H 7.410 7.410 8.445 -1.035 RESID 112 (L): N 120.180 120.180 118.675 1.505 RESID 112 (L): HA 3.900 3.900 3.775 0.125 RESID 112 (L): CA 58.440 58.440 58.936 -0.496 RESID 112 (L): H 7.670 7.670 7.771 -0.101 RESID 113 (E): N 118.380 118.380 118.705 -0.325 RESID 113 (E): HA 3.730 3.730 3.911 -0.181 RESID 113 (E): CA 60.940 60.940 59.259 1.681 RESID 113 (E): H 8.530 8.530 8.544 -0.014 RESID 114 (A): N 117.790 117.790 121.434 -3.644 RESID 114 (A): HA 4.140 4.140 4.092 0.048 RESID 114 (A): CA 55.540 55.540 55.093 0.447 RESID 114 (A): CB 18.440 18.440 18.739 -0.299 RESID 114 (A): H 7.480 7.480 8.035 -0.555 RESID 115 (V): N 116.000 116.000 110.455 5.545 RESID 115 (V): HA 4.030 4.030 4.203 -0.173 RESID 115 (V): CA 65.940 65.940 63.712 2.228 RESID 115 (V): H 7.540 7.540 7.712 -0.172 RESID 116 (L): HA 4.280 4.280 4.379 -0.099 RESID 116 (L): CA 57.570 57.570 57.469 0.101 RESID 117 (V): N 119.140 119.140 120.468 -1.328 RESID 117 (V): H 8.200 8.200 8.056 0.144 RESID 120 (S): N 115.730 115.730 114.506 1.224 RESID 120 (S): H 7.780 7.780 8.001 -0.221 RESID 121 (K): N 120.870 120.870 116.735 4.135 RESID 121 (K): H 7.540 7.540 8.392 -0.852 RESID 122 (E): N 120.160 120.160 115.284 4.876 RESID 122 (E): H 8.140 8.140 7.872 0.268 N HA C CA CB H RESID 5 (T): 6.532 ----- ----- ----- ----- 0.681 RESID 6 (E): 1.763 ----- ----- ----- ----- -0.075 RESID 7 (R): 1.707 ----- ----- ----- ----- -0.694 RESID 8 (R): 7.792 0.117 ----- ----- ----- 0.399 RESID 9 (L): 9.061 0.477 ----- ----- ----- 3.180 RESID 10 (R): -0.744 0.321 ----- 1.980 ----- 1.880 RESID 11 (V): 4.460 0.407 ----- ----- ----- 0.354 RESID 12 (L): 1.102 0.090 ----- ----- ----- -0.116 RESID 13 (V): 8.536 0.051 ----- ----- ----- 0.479 RESID 14 (V): 12.339 -0.062 ----- ----- ----- 0.179 RESID 15 (E): 2.289 -0.143 ----- ----- ----- -0.420 RESID 16 (D): 3.718 0.341 ----- ----- ----- 0.435 RESID 17 (E): ----- 0.165 ----- -1.076 ----- ----- RESID 18 (S): 10.827 0.133 ----- ----- ----- 0.169 RESID 19 (M): -3.442 ----- ----- ----- ----- 0.769 RESID 20 (I): 1.470 ----- ----- ----- ----- -0.326 RESID 21 (A): 0.929 ----- ----- ----- -0.038 0.447 RESID 22 (M): -3.098 -0.103 ----- 0.296 ----- 0.374 RESID 23 (L): 1.382 ----- ----- ----- ----- -0.157 RESID 24 (I): -0.577 -0.481 ----- 3.887 -1.031 -0.108 RESID 25 (E): -0.688 ----- ----- ----- ----- 0.652 RESID 26 (D): 2.735 ----- ----- ----- ----- 1.082 RESID 27 (T): 1.462 0.187 ----- 3.597 ----- 0.690 RESID 28 (L): -3.658 -0.158 ----- 0.438 ----- -0.187 RESID 29 (C): -0.469 ----- ----- ----- ----- 0.139 RESID 30 (E): 3.290 -0.063 ----- 1.474 ----- 0.583 RESID 31 (L): -2.224 ----- ----- ----- ----- -0.591 RESID 32 (G): 0.308 ----- ----- ----- ----- -1.009 RESID 33 (H): 1.314 0.726 ----- -1.699 3.426 -0.137 RESID 34 (E): -2.228 ----- ----- ----- ----- 0.690 RESID 35 (V): 5.729 0.646 ----- ----- ----- 0.736 RESID 36 (A): 2.284 -0.707 ----- ----- 3.248 0.835 RESID 37 (A): -6.278 ----- ----- ----- ----- -0.911 RESID 38 (T): -3.586 ----- ----- ----- ----- -0.244 RESID 39 (A): ----- ----- ----- ----- 3.528 ----- RESID 40 (S): -3.441 0.099 ----- -1.581 ----- 0.462 RESID 41 (R): -10.124 ----- ----- ----- 1.302 -1.417 RESID 42 (M): -1.757 0.445 ----- ----- ----- 0.599 RESID 43 (Q): -2.232 ----- ----- ----- ----- 0.426 RESID 44 (E): -1.520 ----- ----- ----- -2.518 -1.378 RESID 45 (A): -0.885 -0.383 ----- 0.812 2.493 -0.329 RESID 46 (L): -1.211 ----- ----- ----- ----- 0.829 RESID 47 (D): -0.278 ----- ----- ----- ----- -0.309 RESID 48 (I): 4.200 ----- ----- ----- ----- 0.996 RESID 49 (A): -0.413 0.102 ----- 1.935 -0.522 1.686 RESID 50 (R): -5.557 ----- ----- ----- -3.453 -0.406 RESID 51 (K): -2.737 ----- ----- ----- ----- 0.028 RESID 52 (G): 0.682 ----- ----- ----- ----- 0.830 RESID 53 (Q): -2.666 ----- ----- ----- ----- 0.099 RESID 54 (F): 2.532 ----- ----- ----- ----- -0.492 RESID 55 (D): -2.029 ----- ----- ----- ----- 1.789 RESID 56 (I): -9.062 0.878 ----- -0.147 ----- 0.101 RESID 57 (A): -2.283 -0.226 ----- -0.209 ----- -0.288 RESID 59 (I): -5.413 0.488 ----- -2.667 ----- 1.313 RESID 60 (D): 3.529 0.574 ----- 0.269 ----- 0.714 RESID 61 (V): 3.582 -0.058 ----- 1.172 0.214 0.013 RESID 63 (L): 0.877 -0.203 ----- -1.608 ----- 1.380 RESID 64 (D): 9.674 -0.114 ----- 0.018 0.215 0.755 RESID 65 (G): 26.749 ----- ----- ----- ----- 0.372 RESID 66 (E): 3.342 0.865 ----- -2.926 ----- -0.569 RESID 69 (Y): 1.889 0.270 ----- 3.473 ----- -1.081 RESID 71 (V): -6.114 ----- ----- ----- ----- -0.107 RESID 72 (A): -0.997 ----- ----- ----- 2.020 -1.032 RESID 73 (D): -2.302 ----- ----- ----- ----- 1.070 RESID 74 (I): 1.181 ----- ----- ----- ----- -0.333 RESID 75 (L): -0.811 ----- ----- ----- ----- -1.206 RESID 76 (A): 3.268 ----- ----- ----- ----- 1.285 RESID 77 (E): 1.310 ----- ----- ----- ----- -0.153 RESID 78 (R): 0.958 ----- ----- ----- ----- 0.297 RESID 79 (N): -1.679 ----- ----- ----- ----- 0.334 RESID 80 (V): 6.727 ----- ----- ----- ----- 0.748 RESID 82 (F): -6.971 0.652 ----- -0.831 3.120 -0.266 RESID 83 (I): -1.630 0.803 ----- 0.070 ----- 0.039 RESID 84 (F): 1.797 1.315 ----- -1.394 ----- 0.138 RESID 85 (A): -0.477 0.558 ----- -0.885 ----- 0.870 RESID 86 (T): -1.470 -0.473 ----- -2.650 -1.496 0.939 RESID 87 (G): 2.879 ----- ----- ----- ----- -0.033 RESID 89 (G): 1.463 ----- ----- ----- ----- 1.374 RESID 90 (S): ----- ----- ----- -1.838 ----- -3.226 RESID 91 (K): -2.772 ----- ----- ----- ----- -0.560 RESID 92 (G): 0.819 ----- ----- ----- ----- 0.517 RESID 93 (L): 4.689 ----- ----- ----- 0.188 0.515 RESID 94 (D): 3.918 ----- ----- ----- ----- -0.683 RESID 95 (T): 4.724 ----- ----- ----- ----- -0.009 RESID 96 (R): 0.574 ----- ----- ----- ----- -0.451 RESID 97 (Y): 0.909 ----- ----- ----- 0.822 -0.329 RESID 98 (S): 2.832 ----- ----- ----- ----- -0.164 RESID 99 (N): 0.121 ----- ----- ----- ----- 0.232 RESID 100 (I): 10.223 ----- ----- ----- ----- -0.443 RESID 102 (L): 4.787 ----- ----- ----- ----- 0.753 RESID 103 (L): 8.563 0.143 ----- -0.385 ----- 1.309 RESID 104 (T): 4.419 0.220 ----- 2.345 ----- 0.052 RESID 105 (K): 2.721 0.064 ----- -2.453 ----- -0.056 RESID 107 (F): 1.316 ----- ----- ----- ----- -0.714 RESID 109 (D): 6.999 -0.063 ----- ----- ----- 0.857 RESID 110 (S): ----- -0.234 ----- 0.625 ----- ----- RESID 111 (E): 3.208 0.157 ----- -1.364 ----- -1.035 RESID 112 (L): 1.505 0.125 ----- -0.496 ----- -0.101 RESID 113 (E): -0.325 -0.181 ----- 1.681 ----- -0.014 RESID 114 (A): -3.644 0.048 ----- 0.447 -0.299 -0.555 RESID 115 (V): 5.545 -0.173 ----- 2.228 ----- -0.172 RESID 116 (L): ----- -0.099 ----- 0.101 ----- ----- RESID 117 (V): -1.328 ----- ----- ----- ----- 0.144 RESID 120 (S): 1.224 ----- ----- ----- ----- -0.221 RESID 121 (K): 4.135 ----- ----- ----- ----- -0.852 RESID 122 (E): 4.876 ----- ----- ----- ----- 0.268 DATA CS_STAT_INFO N RMS: 4.992 ppm Count: 102 Average Difference: -1.362 +/- 4.826 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 50 Average Difference: -0.159 +/- 0.396 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: 1.773 ppm Count: 36 Average Difference: -0.073 +/- 1.797 ppm DATA CS_STAT_INFO CB RMS: 2.097 ppm Count: 18 Average Difference: -0.623 +/- 2.061 ppm DATA CS_STAT_INFO HN RMS: 0.832 ppm Count: 103 Average Difference: -0.148 +/- 0.823 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 121.154 0.366 RESID 4 (M): H 8.450 8.450 8.714 -0.264 RESID 5 (T): N 115.270 115.270 112.837 2.433 RESID 5 (T): H 8.090 8.090 7.823 0.267 RESID 6 (E): N 123.580 123.580 118.722 4.858 RESID 6 (E): H 8.430 8.430 8.727 -0.297 RESID 7 (R): N 120.850 120.850 120.996 -0.146 RESID 7 (R): H 8.030 8.030 8.671 -0.641 RESID 8 (R): N 125.410 125.410 117.936 7.474 RESID 8 (R): HA 4.370 4.370 4.180 0.190 RESID 8 (R): H 8.310 8.310 8.100 0.210 RESID 9 (L): N 130.330 130.330 121.517 8.813 RESID 9 (L): HA 4.610 4.610 4.467 0.143 RESID 9 (L): H 11.100 11.100 7.361 3.739 RESID 10 (R): N 121.420 121.420 121.015 0.405 RESID 10 (R): HA 5.010 5.010 4.443 0.567 RESID 10 (R): CA 55.940 55.940 54.117 1.823 RESID 10 (R): H 9.620 9.620 8.119 1.501 RESID 11 (V): N 125.110 125.110 123.872 1.238 RESID 11 (V): HA 4.970 4.970 4.151 0.819 RESID 11 (V): H 9.210 9.210 8.645 0.565 RESID 12 (L): N 130.050 130.050 129.290 0.760 RESID 12 (L): HA 4.780 4.780 4.545 0.235 RESID 12 (L): H 8.260 8.260 8.351 -0.091 RESID 13 (V): N 128.060 128.060 123.507 4.553 RESID 13 (V): HA 4.610 4.610 4.314 0.296 RESID 13 (V): H 8.330 8.330 7.919 0.411 RESID 14 (V): N 128.470 128.470 119.065 9.405 RESID 14 (V): HA 4.700 4.700 4.700 0.000 RESID 14 (V): H 8.840 8.840 8.953 -0.113 RESID 15 (E): N 124.840 124.840 120.150 4.690 RESID 15 (E): HA 4.620 4.620 4.680 -0.060 RESID 15 (E): H 7.950 7.950 8.354 -0.404 RESID 16 (D): N 125.840 125.840 123.724 2.116 RESID 16 (D): HA 4.540 4.540 4.213 0.327 RESID 16 (D): H 9.360 9.360 9.008 0.352 RESID 17 (E): HA 4.290 4.290 4.453 -0.163 RESID 17 (E): CA 55.540 55.540 55.667 -0.127 RESID 18 (S): N 124.990 124.990 114.691 10.299 RESID 18 (S): HA 4.610 4.610 4.493 0.117 RESID 18 (S): H 8.820 8.820 8.817 0.003 RESID 19 (M): N 119.940 119.940 119.694 0.246 RESID 19 (M): H 9.030 9.030 8.004 1.026 RESID 20 (I): N 118.700 118.700 118.549 0.151 RESID 20 (I): H 7.200 7.200 7.626 -0.426 RESID 21 (A): N 123.500 123.500 123.922 -0.422 RESID 21 (A): CB 18.860 18.860 18.127 0.733 RESID 21 (A): H 8.370 8.370 8.241 0.129 RESID 22 (M): N 115.790 115.790 119.052 -3.262 RESID 22 (M): HA 4.160 4.160 4.233 -0.073 RESID 22 (M): CA 58.440 58.440 58.465 -0.025 RESID 22 (M): H 8.090 8.090 7.729 0.361 RESID 23 (L): N 120.400 120.400 120.209 0.191 RESID 23 (L): H 7.490 7.490 7.585 -0.095 RESID 24 (I): N 120.840 120.840 120.965 -0.125 RESID 24 (I): HA 3.520 3.520 4.127 -0.607 RESID 24 (I): CA 67.190 67.190 63.481 3.709 RESID 24 (I): CB 38.440 38.440 39.073 -0.633 RESID 24 (I): H 8.630 8.630 8.496 0.134 RESID 25 (E): N 119.380 119.380 119.784 -0.404 RESID 25 (E): H 8.550 8.550 7.770 0.780 RESID 26 (D): N 119.700 119.700 117.182 2.518 RESID 26 (D): H 8.890 8.890 7.965 0.925 RESID 27 (T): N 117.460 117.460 114.955 2.505 RESID 27 (T): HA 4.270 4.270 3.993 0.277 RESID 27 (T): CA 68.890 68.890 65.485 3.405 RESID 27 (T): H 8.100 8.100 7.390 0.710 RESID 28 (L): N 120.440 120.440 123.436 -2.996 RESID 28 (L): HA 3.920 3.920 4.014 -0.094 RESID 28 (L): CA 58.440 58.440 58.098 0.342 RESID 28 (L): H 8.610 8.610 8.718 -0.108 RESID 29 (C): N 116.920 116.920 116.450 0.470 RESID 29 (C): H 8.180 8.180 7.599 0.581 RESID 30 (E): N 122.820 122.820 120.702 2.118 RESID 30 (E): HA 4.160 4.160 4.174 -0.014 RESID 30 (E): CA 59.690 59.690 58.635 1.055 RESID 30 (E): H 8.060 8.060 8.009 0.051 RESID 31 (L): N 116.980 116.980 116.873 0.107 RESID 31 (L): H 7.660 7.660 7.383 0.277 RESID 32 (G): N 105.410 105.410 106.109 -0.699 RESID 32 (G): H 7.600 7.600 8.000 -0.400 RESID 33 (H): N 119.380 119.380 116.987 2.393 RESID 33 (H): HA 5.130 5.130 4.256 0.874 RESID 33 (H): CA 56.350 56.350 57.240 -0.890 RESID 33 (H): CB 33.470 33.470 30.342 3.128 RESID 33 (H): H 7.780 7.780 7.642 0.138 RESID 34 (E): N 117.930 117.930 119.305 -1.375 RESID 34 (E): H 8.870 8.870 8.612 0.258 RESID 35 (V): N 125.860 125.860 116.941 8.919 RESID 35 (V): HA 4.710 4.710 4.132 0.578 RESID 35 (V): H 8.870 8.870 7.855 1.015 RESID 36 (A): N 132.950 132.950 128.900 4.050 RESID 36 (A): HA 4.200 4.200 4.773 -0.573 RESID 36 (A): CB 23.860 23.860 20.871 2.989 RESID 36 (A): H 9.110 9.110 8.344 0.766 RESID 37 (A): N 115.420 115.420 120.124 -4.704 RESID 37 (A): H 7.480 7.480 8.056 -0.576 RESID 38 (T): N 112.980 112.980 114.823 -1.843 RESID 38 (T): H 8.170 8.170 8.235 -0.065 RESID 39 (A): CB 22.610 22.610 19.046 3.564 RESID 40 (S): N 113.630 113.630 116.085 -2.455 RESID 40 (S): HA 4.450 4.450 4.444 0.006 RESID 40 (S): CA 57.480 57.480 58.718 -1.238 RESID 40 (S): H 8.980 8.980 8.160 0.820 RESID 41 (R): N 117.890 117.890 127.498 -9.608 RESID 41 (R): CB 34.110 34.110 32.534 1.576 RESID 41 (R): H 7.340 7.340 8.413 -1.073 RESID 42 (M): N 123.460 123.460 125.224 -1.764 RESID 42 (M): HA 4.040 4.040 3.798 0.242 RESID 42 (M): H 9.340 9.340 8.804 0.536 RESID 43 (Q): N 117.010 117.010 119.904 -2.894 RESID 43 (Q): H 8.940 8.940 8.412 0.528 RESID 44 (E): N 117.430 117.430 118.782 -1.352 RESID 44 (E): CB 26.690 26.690 29.206 -2.516 RESID 44 (E): H 7.160 7.160 8.596 -1.436 RESID 45 (A): N 121.060 121.060 121.862 -0.802 RESID 45 (A): HA 3.680 3.680 4.162 -0.482 RESID 45 (A): CA 55.940 55.940 55.218 0.722 RESID 45 (A): CB 20.940 20.940 18.666 2.274 RESID 45 (A): H 8.220 8.220 8.335 -0.115 RESID 46 (L): N 116.750 116.750 120.036 -3.286 RESID 46 (L): H 8.350 8.350 7.711 0.639 RESID 47 (D): N 117.760 117.760 119.432 -1.672 RESID 47 (D): H 7.400 7.400 7.804 -0.404 RESID 48 (I): N 118.660 118.660 117.006 1.654 RESID 48 (I): H 8.220 8.220 8.294 -0.074 RESID 49 (A): N 123.150 123.150 122.960 0.190 RESID 49 (A): HA 4.040 4.040 3.823 0.217 RESID 49 (A): CA 55.940 55.940 53.837 2.103 RESID 49 (A): CB 18.120 18.120 18.676 -0.556 RESID 49 (A): H 8.610 8.610 7.054 1.556 RESID 50 (R): N 113.110 113.110 118.694 -5.584 RESID 50 (R): CB 26.570 26.570 30.186 -3.616 RESID 50 (R): H 7.440 7.440 8.686 -1.246 RESID 51 (K): N 114.910 114.910 117.139 -2.229 RESID 51 (K): H 7.550 7.550 7.723 -0.173 RESID 52 (G): N 108.150 108.150 106.809 1.341 RESID 52 (G): H 8.920 8.920 7.756 1.164 RESID 53 (Q): N 120.450 120.450 120.610 -0.160 RESID 53 (Q): H 8.320 8.320 8.329 -0.009 RESID 54 (F): N 119.090 119.090 119.729 -0.639 RESID 54 (F): H 7.180 7.180 7.962 -0.782 RESID 55 (D): N 117.290 117.290 117.424 -0.134 RESID 55 (D): H 9.330 9.330 7.762 1.568 RESID 56 (I): N 109.550 109.550 118.867 -9.317 RESID 56 (I): HA 5.220 5.220 3.893 1.327 RESID 56 (I): CA 59.690 59.690 60.266 -0.576 RESID 56 (I): H 7.690 7.690 6.918 0.772 RESID 57 (A): N 122.390 122.390 125.794 -3.404 RESID 57 (A): HA 5.480 5.480 5.520 -0.040 RESID 57 (A): CA 50.940 50.940 51.073 -0.133 RESID 57 (A): H 8.000 8.000 7.992 0.008 RESID 59 (I): N 122.950 122.950 127.995 -5.045 RESID 59 (I): HA 4.990 4.990 4.376 0.614 RESID 59 (I): CA 57.190 57.190 59.814 -2.624 RESID 59 (I): H 8.930 8.930 7.624 1.306 RESID 60 (D): N 127.320 127.320 122.922 4.398 RESID 60 (D): HA 5.100 5.100 4.530 0.570 RESID 60 (D): CA 55.100 55.100 54.514 0.586 RESID 60 (D): H 8.360 8.360 7.538 0.822 RESID 61 (V): N 121.040 121.040 117.679 3.361 RESID 61 (V): HA 3.700 3.700 3.745 -0.045 RESID 61 (V): CA 64.630 64.630 63.792 0.838 RESID 61 (V): CB 31.590 31.590 31.867 -0.277 RESID 61 (V): H 8.540 8.540 8.311 0.229 RESID 63 (L): N 121.830 121.830 120.914 0.916 RESID 63 (L): HA 4.400 4.400 4.506 -0.106 RESID 63 (L): CA 52.810 52.810 53.995 -1.185 RESID 63 (L): H 8.960 8.960 7.765 1.195 RESID 64 (D): N 128.450 128.450 119.142 9.308 RESID 64 (D): HA 4.290 4.290 4.404 -0.114 RESID 64 (D): CA 55.940 55.940 55.214 0.726 RESID 64 (D): CB 40.390 40.390 40.216 0.174 RESID 64 (D): H 9.840 9.840 8.598 1.242 RESID 65 (G): N 133.580 133.580 103.987 29.593 RESID 65 (G): H 8.400 8.400 7.856 0.544 RESID 66 (E): N 121.110 121.110 117.684 3.426 RESID 66 (E): HA 4.920 4.920 4.007 0.913 RESID 66 (E): CA 53.100 53.100 56.316 -3.216 RESID 66 (E): H 7.790 7.790 8.445 -0.655 RESID 69 (Y): N 120.020 120.020 118.418 1.602 RESID 69 (Y): HA 4.410 4.410 4.166 0.244 RESID 69 (Y): CA 60.970 60.970 56.981 3.989 RESID 69 (Y): H 6.480 6.480 7.980 -1.500 RESID 71 (V): N 115.000 115.000 118.482 -3.482 RESID 71 (V): H 7.640 7.640 7.516 0.124 RESID 72 (A): N 122.000 122.000 124.137 -2.137 RESID 72 (A): CB 20.110 20.110 17.971 2.139 RESID 72 (A): H 6.890 6.890 7.801 -0.911 RESID 73 (D): N 116.020 116.020 117.803 -1.783 RESID 73 (D): H 8.610 8.610 7.531 1.079 RESID 74 (I): N 120.950 120.950 121.639 -0.689 RESID 74 (I): H 7.060 7.060 7.429 -0.369 RESID 75 (L): N 119.760 119.760 118.780 0.980 RESID 75 (L): H 7.460 7.460 8.665 -1.205 RESID 76 (A): N 121.160 121.160 121.306 -0.146 RESID 76 (A): H 8.910 8.910 8.101 0.809 RESID 77 (E): N 120.340 120.340 118.734 1.606 RESID 77 (E): H 7.800 7.800 7.926 -0.126 RESID 78 (R): N 116.210 116.210 117.426 -1.216 RESID 78 (R): H 7.740 7.740 7.470 0.270 RESID 79 (N): N 116.230 116.230 120.305 -4.075 RESID 79 (N): H 8.030 8.030 7.719 0.311 RESID 80 (V): N 121.200 121.200 123.288 -2.088 RESID 80 (V): H 8.200 8.200 7.283 0.917 RESID 82 (F): N 113.440 113.440 118.994 -5.554 RESID 82 (F): HA 5.690 5.690 4.586 1.104 RESID 82 (F): CA 55.480 55.480 55.544 -0.063 RESID 82 (F): CB 43.610 43.610 40.638 2.972 RESID 82 (F): H 7.310 7.310 8.429 -1.119 RESID 83 (I): N 115.230 115.230 117.943 -2.713 RESID 83 (I): HA 4.260 4.260 3.580 0.680 RESID 83 (I): CA 59.690 59.690 60.195 -0.505 RESID 83 (I): H 7.880 7.880 7.679 0.201 RESID 84 (F): N 122.680 122.680 122.736 -0.056 RESID 84 (F): HA 6.190 6.190 4.801 1.389 RESID 84 (F): CA 55.470 55.470 57.198 -1.728 RESID 84 (F): H 8.360 8.360 8.462 -0.102 RESID 85 (A): N 123.760 123.760 124.287 -0.527 RESID 85 (A): HA 5.540 5.540 5.112 0.428 RESID 85 (A): CA 50.940 50.940 52.076 -1.136 RESID 85 (A): H 8.570 8.570 7.987 0.583 RESID 86 (T): N 114.260 114.260 117.576 -3.316 RESID 86 (T): HA 4.290 4.290 4.490 -0.200 RESID 86 (T): CA 56.720 56.720 60.057 -3.337 RESID 86 (T): CB 69.610 69.610 69.650 -0.040 RESID 86 (T): H 8.640 8.640 8.146 0.494 RESID 87 (G): N 112.830 112.830 109.645 3.185 RESID 87 (G): H 8.590 8.590 8.526 0.064 RESID 89 (G): N 111.750 111.750 109.119 2.631 RESID 89 (G): H 8.300 8.300 7.796 0.504 RESID 90 (S): CA 57.970 57.970 57.923 0.047 RESID 90 (S): H 4.990 4.990 7.995 -3.005 RESID 91 (K): N 122.950 122.950 125.403 -2.453 RESID 91 (K): H 8.180 8.180 8.131 0.049 RESID 92 (G): N 109.390 109.390 107.549 1.841 RESID 92 (G): H 8.320 8.320 8.306 0.014 RESID 93 (L): N 121.760 121.760 119.455 2.305 RESID 93 (L): CB 42.970 42.970 42.533 0.437 RESID 93 (L): H 7.910 7.910 7.633 0.277 RESID 94 (D): N 122.710 122.710 118.636 4.074 RESID 94 (D): H 7.650 7.650 8.351 -0.701 RESID 95 (T): N 117.650 117.650 111.661 5.989 RESID 95 (T): H 8.210 8.210 7.907 0.303 RESID 96 (R): N 122.360 122.360 124.534 -2.174 RESID 96 (R): H 8.700 8.700 9.164 -0.464 RESID 97 (Y): N 117.080 117.080 118.377 -1.297 RESID 97 (Y): CB 39.220 39.220 38.336 0.884 RESID 97 (Y): H 8.000 8.000 7.982 0.018 RESID 98 (S): N 114.730 114.730 111.736 2.994 RESID 98 (S): H 7.580 7.580 7.685 -0.105 RESID 99 (N): N 117.230 117.230 117.637 -0.407 RESID 99 (N): H 8.600 8.600 8.784 -0.184 RESID 100 (I): N 124.250 124.250 112.937 11.313 RESID 100 (I): H 7.520 7.520 8.051 -0.531 RESID 102 (L): N 121.060 121.060 119.408 1.652 RESID 102 (L): H 7.870 7.870 7.391 0.479 RESID 103 (L): N 126.970 126.970 120.536 6.434 RESID 103 (L): HA 4.620 4.620 4.525 0.095 RESID 103 (L): CA 54.690 54.690 55.043 -0.353 RESID 103 (L): H 9.080 9.080 7.954 1.126 RESID 104 (T): N 118.430 118.430 114.734 3.696 RESID 104 (T): HA 4.760 4.760 4.338 0.422 RESID 104 (T): CA 63.440 63.440 62.403 1.038 RESID 104 (T): H 8.430 8.430 8.022 0.408 RESID 105 (K): N 122.030 122.030 119.465 2.565 RESID 105 (K): HA 4.290 4.290 4.438 -0.148 RESID 105 (K): CA 54.690 54.690 55.955 -1.265 RESID 105 (K): H 8.170 8.170 8.053 0.117 RESID 107 (F): N 118.490 118.490 115.236 3.254 RESID 107 (F): H 7.470 7.470 7.869 -0.399 RESID 109 (D): N 124.810 124.810 118.059 6.751 RESID 109 (D): HA 4.710 4.710 4.874 -0.164 RESID 109 (D): H 9.130 9.130 8.421 0.709 RESID 110 (S): HA 4.270 4.270 4.279 -0.009 RESID 110 (S): CA 59.690 59.690 59.724 -0.034 RESID 111 (E): N 123.780 123.780 121.084 2.696 RESID 111 (E): HA 4.060 4.060 3.831 0.229 RESID 111 (E): CA 58.440 58.440 59.551 -1.111 RESID 111 (E): H 7.410 7.410 8.399 -0.989 RESID 112 (L): N 120.180 120.180 117.150 3.030 RESID 112 (L): HA 3.900 3.900 3.941 -0.041 RESID 112 (L): CA 58.440 58.440 57.744 0.696 RESID 112 (L): H 7.670 7.670 7.916 -0.246 RESID 113 (E): N 118.380 118.380 119.150 -0.770 RESID 113 (E): HA 3.730 3.730 3.954 -0.224 RESID 113 (E): CA 60.940 60.940 59.219 1.721 RESID 113 (E): H 8.530 8.530 8.105 0.425 RESID 114 (A): N 117.790 117.790 120.606 -2.816 RESID 114 (A): HA 4.140 4.140 4.071 0.069 RESID 114 (A): CA 55.540 55.540 54.789 0.751 RESID 114 (A): CB 18.440 18.440 18.975 -0.535 RESID 114 (A): H 7.480 7.480 8.172 -0.692 RESID 115 (V): N 116.000 116.000 114.742 1.258 RESID 115 (V): HA 4.030 4.030 4.201 -0.171 RESID 115 (V): CA 65.940 65.940 64.152 1.788 RESID 115 (V): H 7.540 7.540 7.748 -0.208 RESID 116 (L): HA 4.280 4.280 4.481 -0.201 RESID 116 (L): CA 57.570 57.570 56.550 1.020 RESID 117 (V): N 119.140 119.140 120.686 -1.546 RESID 117 (V): H 8.200 8.200 7.489 0.711 RESID 120 (S): N 115.730 115.730 118.842 -3.112 RESID 120 (S): H 7.780 7.780 8.021 -0.241 RESID 121 (K): N 120.870 120.870 125.931 -5.061 RESID 121 (K): H 7.540 7.540 7.823 -0.283 RESID 122 (E): N 120.160 120.160 123.347 -3.187 RESID 122 (E): H 8.140 8.140 8.783 -0.643 N HA C CA CB H RESID 5 (T): 2.433 ----- ----- ----- ----- 0.267 RESID 6 (E): 4.858 ----- ----- ----- ----- -0.297 RESID 7 (R): -0.146 ----- ----- ----- ----- -0.641 RESID 8 (R): 7.474 0.190 ----- ----- ----- 0.210 RESID 9 (L): 8.813 0.143 ----- ----- ----- 3.739 RESID 10 (R): 0.405 0.567 ----- 1.823 ----- 1.501 RESID 11 (V): 1.238 0.819 ----- ----- ----- 0.565 RESID 12 (L): 0.760 0.235 ----- ----- ----- -0.091 RESID 13 (V): 4.553 0.296 ----- ----- ----- 0.411 RESID 14 (V): 9.405 0.000 ----- ----- ----- -0.113 RESID 15 (E): 4.690 -0.060 ----- ----- ----- -0.404 RESID 16 (D): 2.116 0.327 ----- ----- ----- 0.352 RESID 17 (E): ----- -0.163 ----- -0.127 ----- ----- RESID 18 (S): 10.299 0.117 ----- ----- ----- 0.003 RESID 19 (M): 0.246 ----- ----- ----- ----- 1.026 RESID 20 (I): 0.151 ----- ----- ----- ----- -0.426 RESID 21 (A): -0.422 ----- ----- ----- 0.733 0.129 RESID 22 (M): -3.262 -0.073 ----- -0.025 ----- 0.361 RESID 23 (L): 0.191 ----- ----- ----- ----- -0.095 RESID 24 (I): -0.125 -0.607 ----- 3.709 -0.633 0.134 RESID 25 (E): -0.404 ----- ----- ----- ----- 0.780 RESID 26 (D): 2.518 ----- ----- ----- ----- 0.925 RESID 27 (T): 2.505 0.277 ----- 3.405 ----- 0.710 RESID 28 (L): -2.996 -0.094 ----- 0.342 ----- -0.108 RESID 29 (C): 0.470 ----- ----- ----- ----- 0.581 RESID 30 (E): 2.118 -0.014 ----- 1.055 ----- 0.051 RESID 31 (L): 0.107 ----- ----- ----- ----- 0.277 RESID 32 (G): -0.699 ----- ----- ----- ----- -0.400 RESID 33 (H): 2.393 0.874 ----- -0.890 3.128 0.138 RESID 34 (E): -1.375 ----- ----- ----- ----- 0.258 RESID 35 (V): 8.919 0.578 ----- ----- ----- 1.015 RESID 36 (A): 4.050 -0.573 ----- ----- 2.989 0.766 RESID 37 (A): -4.704 ----- ----- ----- ----- -0.576 RESID 38 (T): -1.843 ----- ----- ----- ----- -0.065 RESID 39 (A): ----- ----- ----- ----- 3.564 ----- RESID 40 (S): -2.455 0.006 ----- -1.238 ----- 0.820 RESID 41 (R): -9.608 ----- ----- ----- 1.576 -1.073 RESID 42 (M): -1.764 0.242 ----- ----- ----- 0.536 RESID 43 (Q): -2.894 ----- ----- ----- ----- 0.528 RESID 44 (E): -1.352 ----- ----- ----- -2.516 -1.436 RESID 45 (A): -0.802 -0.482 ----- 0.722 2.274 -0.115 RESID 46 (L): -3.286 ----- ----- ----- ----- 0.639 RESID 47 (D): -1.672 ----- ----- ----- ----- -0.404 RESID 48 (I): 1.654 ----- ----- ----- ----- -0.074 RESID 49 (A): 0.190 0.217 ----- 2.103 -0.556 1.556 RESID 50 (R): -5.584 ----- ----- ----- -3.616 -1.246 RESID 51 (K): -2.229 ----- ----- ----- ----- -0.173 RESID 52 (G): 1.341 ----- ----- ----- ----- 1.164 RESID 53 (Q): -0.160 ----- ----- ----- ----- -0.009 RESID 54 (F): -0.639 ----- ----- ----- ----- -0.782 RESID 55 (D): -0.134 ----- ----- ----- ----- 1.568 RESID 56 (I): -9.317 1.327 ----- -0.576 ----- 0.772 RESID 57 (A): -3.404 -0.040 ----- -0.133 ----- 0.008 RESID 59 (I): -5.045 0.614 ----- -2.624 ----- 1.306 RESID 60 (D): 4.398 0.570 ----- 0.586 ----- 0.822 RESID 61 (V): 3.361 -0.045 ----- 0.838 -0.277 0.229 RESID 63 (L): 0.916 -0.106 ----- -1.185 ----- 1.195 RESID 64 (D): 9.308 -0.114 ----- 0.726 0.174 1.242 RESID 65 (G): 29.593 ----- ----- ----- ----- 0.544 RESID 66 (E): 3.426 0.913 ----- -3.216 ----- -0.655 RESID 69 (Y): 1.602 0.244 ----- 3.989 ----- -1.500 RESID 71 (V): -3.482 ----- ----- ----- ----- 0.124 RESID 72 (A): -2.137 ----- ----- ----- 2.139 -0.911 RESID 73 (D): -1.783 ----- ----- ----- ----- 1.079 RESID 74 (I): -0.689 ----- ----- ----- ----- -0.369 RESID 75 (L): 0.980 ----- ----- ----- ----- -1.205 RESID 76 (A): -0.146 ----- ----- ----- ----- 0.809 RESID 77 (E): 1.606 ----- ----- ----- ----- -0.126 RESID 78 (R): -1.216 ----- ----- ----- ----- 0.270 RESID 79 (N): -4.075 ----- ----- ----- ----- 0.311 RESID 80 (V): -2.088 ----- ----- ----- ----- 0.917 RESID 82 (F): -5.554 1.104 ----- -0.063 2.972 -1.119 RESID 83 (I): -2.713 0.680 ----- -0.505 ----- 0.201 RESID 84 (F): -0.056 1.389 ----- -1.728 ----- -0.102 RESID 85 (A): -0.527 0.428 ----- -1.136 ----- 0.583 RESID 86 (T): -3.316 -0.200 ----- -3.337 -0.040 0.494 RESID 87 (G): 3.185 ----- ----- ----- ----- 0.064 RESID 89 (G): 2.631 ----- ----- ----- ----- 0.504 RESID 90 (S): ----- ----- ----- 0.047 ----- -3.005 RESID 91 (K): -2.453 ----- ----- ----- ----- 0.049 RESID 92 (G): 1.841 ----- ----- ----- ----- 0.014 RESID 93 (L): 2.305 ----- ----- ----- 0.437 0.277 RESID 94 (D): 4.074 ----- ----- ----- ----- -0.701 RESID 95 (T): 5.989 ----- ----- ----- ----- 0.303 RESID 96 (R): -2.174 ----- ----- ----- ----- -0.464 RESID 97 (Y): -1.297 ----- ----- ----- 0.884 0.018 RESID 98 (S): 2.994 ----- ----- ----- ----- -0.105 RESID 99 (N): -0.407 ----- ----- ----- ----- -0.184 RESID 100 (I): 11.313 ----- ----- ----- ----- -0.531 RESID 102 (L): 1.652 ----- ----- ----- ----- 0.479 RESID 103 (L): 6.434 0.095 ----- -0.353 ----- 1.126 RESID 104 (T): 3.696 0.422 ----- 1.038 ----- 0.408 RESID 105 (K): 2.565 -0.148 ----- -1.265 ----- 0.117 RESID 107 (F): 3.254 ----- ----- ----- ----- -0.399 RESID 109 (D): 6.751 -0.164 ----- ----- ----- 0.709 RESID 110 (S): ----- -0.009 ----- -0.034 ----- ----- RESID 111 (E): 2.696 0.229 ----- -1.111 ----- -0.989 RESID 112 (L): 3.030 -0.041 ----- 0.696 ----- -0.246 RESID 113 (E): -0.770 -0.224 ----- 1.721 ----- 0.425 RESID 114 (A): -2.816 0.069 ----- 0.751 -0.535 -0.692 RESID 115 (V): 1.258 -0.171 ----- 1.788 ----- -0.208 RESID 116 (L): ----- -0.201 ----- 1.020 ----- ----- RESID 117 (V): -1.546 ----- ----- ----- ----- 0.711 RESID 120 (S): -3.112 ----- ----- ----- ----- -0.241 RESID 121 (K): -5.061 ----- ----- ----- ----- -0.283 RESID 122 (E): -3.187 ----- ----- ----- ----- -0.643 DATA CS_STAT_INFO N RMS: 4.842 ppm Count: 102 Average Difference: -0.865 +/- 4.788 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 50 Average Difference: -0.196 +/- 0.442 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: 1.680 ppm Count: 36 Average Difference: -0.189 +/- 1.693 ppm DATA CS_STAT_INFO CB RMS: 2.035 ppm Count: 18 Average Difference: -0.705 +/- 1.964 ppm DATA CS_STAT_INFO HN RMS: 0.818 ppm Count: 103 Average Difference: -0.132 +/- 0.811 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 120.697 0.823 RESID 4 (M): H 8.450 8.450 7.819 0.631 RESID 5 (T): N 115.270 115.270 114.239 1.031 RESID 5 (T): H 8.090 8.090 7.983 0.107 RESID 6 (E): N 123.580 123.580 119.693 3.887 RESID 6 (E): H 8.430 8.430 8.609 -0.179 RESID 7 (R): N 120.850 120.850 118.716 2.134 RESID 7 (R): H 8.030 8.030 7.946 0.084 RESID 8 (R): N 125.410 125.410 120.370 5.040 RESID 8 (R): HA 4.370 4.370 4.263 0.107 RESID 8 (R): H 8.310 8.310 7.852 0.458 RESID 9 (L): N 130.330 130.330 119.984 10.346 RESID 9 (L): HA 4.610 4.610 4.287 0.323 RESID 9 (L): H 11.100 11.100 7.869 3.231 RESID 10 (R): N 121.420 121.420 122.490 -1.070 RESID 10 (R): HA 5.010 5.010 4.892 0.118 RESID 10 (R): CA 55.940 55.940 55.350 0.590 RESID 10 (R): H 9.620 9.620 8.618 1.002 RESID 11 (V): N 125.110 125.110 123.966 1.144 RESID 11 (V): HA 4.970 4.970 4.374 0.596 RESID 11 (V): H 9.210 9.210 8.556 0.654 RESID 12 (L): N 130.050 130.050 130.024 0.026 RESID 12 (L): HA 4.780 4.780 4.782 -0.002 RESID 12 (L): H 8.260 8.260 8.754 -0.494 RESID 13 (V): N 128.060 128.060 124.036 4.024 RESID 13 (V): HA 4.610 4.610 4.287 0.323 RESID 13 (V): H 8.330 8.330 7.800 0.530 RESID 14 (V): N 128.470 128.470 118.849 9.621 RESID 14 (V): HA 4.700 4.700 4.625 0.075 RESID 14 (V): H 8.840 8.840 9.067 -0.227 RESID 15 (E): N 124.840 124.840 119.429 5.411 RESID 15 (E): HA 4.620 4.620 4.634 -0.014 RESID 15 (E): H 7.950 7.950 8.167 -0.217 RESID 16 (D): N 125.840 125.840 118.882 6.958 RESID 16 (D): HA 4.540 4.540 4.469 0.071 RESID 16 (D): H 9.360 9.360 8.919 0.441 RESID 17 (E): HA 4.290 4.290 4.591 -0.301 RESID 17 (E): CA 55.540 55.540 54.869 0.671 RESID 18 (S): N 124.990 124.990 116.486 8.504 RESID 18 (S): HA 4.610 4.610 4.438 0.172 RESID 18 (S): H 8.820 8.820 8.906 -0.086 RESID 19 (M): N 119.940 119.940 121.510 -1.570 RESID 19 (M): H 9.030 9.030 8.115 0.915 RESID 20 (I): N 118.700 118.700 117.312 1.388 RESID 20 (I): H 7.200 7.200 7.504 -0.304 RESID 21 (A): N 123.500 123.500 124.678 -1.178 RESID 21 (A): CB 18.860 18.860 19.086 -0.226 RESID 21 (A): H 8.370 8.370 7.838 0.532 RESID 22 (M): N 115.790 115.790 118.444 -2.654 RESID 22 (M): HA 4.160 4.160 4.323 -0.163 RESID 22 (M): CA 58.440 58.440 57.576 0.864 RESID 22 (M): H 8.090 8.090 7.931 0.159 RESID 23 (L): N 120.400 120.400 119.511 0.889 RESID 23 (L): H 7.490 7.490 8.110 -0.620 RESID 24 (I): N 120.840 120.840 119.954 0.886 RESID 24 (I): HA 3.520 3.520 4.209 -0.689 RESID 24 (I): CA 67.190 67.190 62.249 4.941 RESID 24 (I): CB 38.440 38.440 40.057 -1.617 RESID 24 (I): H 8.630 8.630 7.600 1.030 RESID 25 (E): N 119.380 119.380 119.784 -0.404 RESID 25 (E): H 8.550 8.550 7.944 0.606 RESID 26 (D): N 119.700 119.700 114.447 5.253 RESID 26 (D): H 8.890 8.890 7.713 1.177 RESID 27 (T): N 117.460 117.460 112.833 4.627 RESID 27 (T): HA 4.270 4.270 4.333 -0.063 RESID 27 (T): CA 68.890 68.890 64.871 4.019 RESID 27 (T): H 8.100 8.100 8.001 0.099 RESID 28 (L): N 120.440 120.440 122.392 -1.952 RESID 28 (L): HA 3.920 3.920 4.427 -0.507 RESID 28 (L): CA 58.440 58.440 57.408 1.032 RESID 28 (L): H 8.610 8.610 9.027 -0.417 RESID 29 (C): N 116.920 116.920 117.800 -0.880 RESID 29 (C): H 8.180 8.180 7.796 0.384 RESID 30 (E): N 122.820 122.820 121.444 1.376 RESID 30 (E): HA 4.160 4.160 4.102 0.058 RESID 30 (E): CA 59.690 59.690 58.719 0.971 RESID 30 (E): H 8.060 8.060 8.310 -0.250 RESID 31 (L): N 116.980 116.980 118.484 -1.504 RESID 31 (L): H 7.660 7.660 7.452 0.208 RESID 32 (G): N 105.410 105.410 106.384 -0.974 RESID 32 (G): H 7.600 7.600 7.878 -0.278 RESID 33 (H): N 119.380 119.380 117.746 1.634 RESID 33 (H): HA 5.130 5.130 4.196 0.934 RESID 33 (H): CA 56.350 56.350 59.106 -2.756 RESID 33 (H): CB 33.470 33.470 30.030 3.440 RESID 33 (H): H 7.780 7.780 7.623 0.157 RESID 34 (E): N 117.930 117.930 123.671 -5.741 RESID 34 (E): H 8.870 8.870 8.602 0.268 RESID 35 (V): N 125.860 125.860 116.704 9.156 RESID 35 (V): HA 4.710 4.710 4.219 0.491 RESID 35 (V): H 8.870 8.870 7.990 0.880 RESID 36 (A): N 132.950 132.950 131.170 1.780 RESID 36 (A): HA 4.200 4.200 4.553 -0.353 RESID 36 (A): CB 23.860 23.860 20.506 3.354 RESID 36 (A): H 9.110 9.110 7.988 1.122 RESID 37 (A): N 115.420 115.420 119.412 -3.992 RESID 37 (A): H 7.480 7.480 8.008 -0.528 RESID 38 (T): N 112.980 112.980 116.024 -3.044 RESID 38 (T): H 8.170 8.170 8.187 -0.017 RESID 39 (A): CB 22.610 22.610 18.821 3.789 RESID 40 (S): N 113.630 113.630 116.050 -2.420 RESID 40 (S): HA 4.450 4.450 4.446 0.004 RESID 40 (S): CA 57.480 57.480 58.829 -1.349 RESID 40 (S): H 8.980 8.980 8.615 0.365 RESID 41 (R): N 117.890 117.890 127.388 -9.498 RESID 41 (R): CB 34.110 34.110 32.594 1.516 RESID 41 (R): H 7.340 7.340 8.041 -0.701 RESID 42 (M): N 123.460 123.460 125.010 -1.550 RESID 42 (M): HA 4.040 4.040 3.186 0.854 RESID 42 (M): H 9.340 9.340 8.801 0.539 RESID 43 (Q): N 117.010 117.010 119.348 -2.338 RESID 43 (Q): H 8.940 8.940 8.397 0.543 RESID 44 (E): N 117.430 117.430 118.890 -1.460 RESID 44 (E): CB 26.690 26.690 29.200 -2.510 RESID 44 (E): H 7.160 7.160 8.436 -1.276 RESID 45 (A): N 121.060 121.060 120.954 0.106 RESID 45 (A): HA 3.680 3.680 3.906 -0.226 RESID 45 (A): CA 55.940 55.940 54.980 0.960 RESID 45 (A): CB 20.940 20.940 18.057 2.883 RESID 45 (A): H 8.220 8.220 8.455 -0.235 RESID 46 (L): N 116.750 116.750 117.923 -1.173 RESID 46 (L): H 8.350 8.350 7.525 0.825 RESID 47 (D): N 117.760 117.760 117.494 0.266 RESID 47 (D): H 7.400 7.400 8.217 -0.817 RESID 48 (I): N 118.660 118.660 113.143 5.517 RESID 48 (I): H 8.220 8.220 7.076 1.144 RESID 49 (A): N 123.150 123.150 123.846 -0.696 RESID 49 (A): HA 4.040 4.040 4.126 -0.086 RESID 49 (A): CA 55.940 55.940 54.009 1.931 RESID 49 (A): CB 18.120 18.120 19.077 -0.957 RESID 49 (A): H 8.610 8.610 7.535 1.075 RESID 50 (R): N 113.110 113.110 118.826 -5.716 RESID 50 (R): CB 26.570 26.570 29.607 -3.037 RESID 50 (R): H 7.440 7.440 7.830 -0.390 RESID 51 (K): N 114.910 114.910 117.340 -2.430 RESID 51 (K): H 7.550 7.550 7.704 -0.154 RESID 52 (G): N 108.150 108.150 108.377 -0.227 RESID 52 (G): H 8.920 8.920 8.364 0.556 RESID 53 (Q): N 120.450 120.450 114.644 5.806 RESID 53 (Q): H 8.320 8.320 8.135 0.185 RESID 54 (F): N 119.090 119.090 117.312 1.778 RESID 54 (F): H 7.180 7.180 7.564 -0.384 RESID 55 (D): N 117.290 117.290 120.570 -3.280 RESID 55 (D): H 9.330 9.330 8.219 1.111 RESID 56 (I): N 109.550 109.550 117.387 -7.837 RESID 56 (I): HA 5.220 5.220 4.405 0.815 RESID 56 (I): CA 59.690 59.690 60.604 -0.914 RESID 56 (I): H 7.690 7.690 8.292 -0.602 RESID 57 (A): N 122.390 122.390 125.810 -3.420 RESID 57 (A): HA 5.480 5.480 5.544 -0.064 RESID 57 (A): CA 50.940 50.940 51.273 -0.333 RESID 57 (A): H 8.000 8.000 8.426 -0.426 RESID 59 (I): N 122.950 122.950 128.111 -5.161 RESID 59 (I): HA 4.990 4.990 4.389 0.601 RESID 59 (I): CA 57.190 57.190 60.146 -2.956 RESID 59 (I): H 8.930 8.930 7.573 1.357 RESID 60 (D): N 127.320 127.320 123.825 3.495 RESID 60 (D): HA 5.100 5.100 4.780 0.320 RESID 60 (D): CA 55.100 55.100 53.034 2.066 RESID 60 (D): H 8.360 8.360 7.527 0.833 RESID 61 (V): N 121.040 121.040 120.300 0.740 RESID 61 (V): HA 3.700 3.700 4.046 -0.346 RESID 61 (V): CA 64.630 64.630 62.395 2.235 RESID 61 (V): CB 31.590 31.590 31.798 -0.208 RESID 61 (V): H 8.540 8.540 8.373 0.167 RESID 63 (L): N 121.830 121.830 120.363 1.467 RESID 63 (L): HA 4.400 4.400 4.588 -0.188 RESID 63 (L): CA 52.810 52.810 54.553 -1.743 RESID 63 (L): H 8.960 8.960 7.529 1.431 RESID 64 (D): N 128.450 128.450 120.665 7.785 RESID 64 (D): HA 4.290 4.290 4.308 -0.018 RESID 64 (D): CA 55.940 55.940 55.540 0.400 RESID 64 (D): CB 40.390 40.390 40.202 0.188 RESID 64 (D): H 9.840 9.840 8.945 0.895 RESID 65 (G): N 133.580 133.580 103.502 30.078 RESID 65 (G): H 8.400 8.400 7.827 0.573 RESID 66 (E): N 121.110 121.110 120.069 1.041 RESID 66 (E): HA 4.920 4.920 3.963 0.957 RESID 66 (E): CA 53.100 53.100 56.490 -3.390 RESID 66 (E): H 7.790 7.790 8.167 -0.377 RESID 69 (Y): N 120.020 120.020 113.645 6.375 RESID 69 (Y): HA 4.410 4.410 4.242 0.168 RESID 69 (Y): CA 60.970 60.970 58.267 2.703 RESID 69 (Y): H 6.480 6.480 7.359 -0.879 RESID 71 (V): N 115.000 115.000 117.618 -2.618 RESID 71 (V): H 7.640 7.640 7.604 0.036 RESID 72 (A): N 122.000 122.000 124.047 -2.047 RESID 72 (A): CB 20.110 20.110 18.163 1.947 RESID 72 (A): H 6.890 6.890 7.991 -1.101 RESID 73 (D): N 116.020 116.020 118.650 -2.630 RESID 73 (D): H 8.610 8.610 7.628 0.982 RESID 74 (I): N 120.950 120.950 120.223 0.727 RESID 74 (I): H 7.060 7.060 7.369 -0.309 RESID 75 (L): N 119.760 119.760 119.561 0.199 RESID 75 (L): H 7.460 7.460 8.509 -1.049 RESID 76 (A): N 121.160 121.160 119.502 1.658 RESID 76 (A): H 8.910 8.910 7.605 1.305 RESID 77 (E): N 120.340 120.340 117.937 2.403 RESID 77 (E): H 7.800 7.800 8.045 -0.245 RESID 78 (R): N 116.210 116.210 115.923 0.287 RESID 78 (R): H 7.740 7.740 7.521 0.219 RESID 79 (N): N 116.230 116.230 117.559 -1.329 RESID 79 (N): H 8.030 8.030 7.721 0.309 RESID 80 (V): N 121.200 121.200 115.672 5.528 RESID 80 (V): H 8.200 8.200 7.324 0.876 RESID 82 (F): N 113.440 113.440 119.960 -6.520 RESID 82 (F): HA 5.690 5.690 4.992 0.698 RESID 82 (F): CA 55.480 55.480 55.350 0.130 RESID 82 (F): CB 43.610 43.610 40.120 3.490 RESID 82 (F): H 7.310 7.310 8.438 -1.128 RESID 83 (I): N 115.230 115.230 118.388 -3.158 RESID 83 (I): HA 4.260 4.260 3.802 0.458 RESID 83 (I): CA 59.690 59.690 61.337 -1.647 RESID 83 (I): H 7.880 7.880 7.561 0.319 RESID 84 (F): N 122.680 122.680 122.262 0.418 RESID 84 (F): HA 6.190 6.190 4.954 1.236 RESID 84 (F): CA 55.470 55.470 56.509 -1.039 RESID 84 (F): H 8.360 8.360 7.990 0.370 RESID 85 (A): N 123.760 123.760 121.496 2.264 RESID 85 (A): HA 5.540 5.540 4.669 0.871 RESID 85 (A): CA 50.940 50.940 52.296 -1.356 RESID 85 (A): H 8.570 8.570 7.594 0.976 RESID 86 (T): N 114.260 114.260 112.129 2.131 RESID 86 (T): HA 4.290 4.290 4.388 -0.098 RESID 86 (T): CA 56.720 56.720 61.521 -4.801 RESID 86 (T): CB 69.610 69.610 69.556 0.054 RESID 86 (T): H 8.640 8.640 7.851 0.789 RESID 87 (G): N 112.830 112.830 110.001 2.829 RESID 87 (G): H 8.590 8.590 8.728 -0.138 RESID 89 (G): N 111.750 111.750 105.978 5.772 RESID 89 (G): H 8.300 8.300 8.027 0.273 RESID 90 (S): CA 57.970 57.970 58.244 -0.274 RESID 90 (S): H 4.990 4.990 7.208 -2.218 RESID 91 (K): N 122.950 122.950 118.981 3.969 RESID 91 (K): H 8.180 8.180 8.157 0.023 RESID 92 (G): N 109.390 109.390 109.156 0.234 RESID 92 (G): H 8.320 8.320 8.151 0.169 RESID 93 (L): N 121.760 121.760 118.408 3.352 RESID 93 (L): CB 42.970 42.970 42.609 0.361 RESID 93 (L): H 7.910 7.910 7.676 0.234 RESID 94 (D): N 122.710 122.710 121.446 1.264 RESID 94 (D): H 7.650 7.650 8.540 -0.890 RESID 95 (T): N 117.650 117.650 113.356 4.294 RESID 95 (T): H 8.210 8.210 8.323 -0.113 RESID 96 (R): N 122.360 122.360 121.171 1.189 RESID 96 (R): H 8.700 8.700 8.988 -0.288 RESID 97 (Y): N 117.080 117.080 118.622 -1.542 RESID 97 (Y): CB 39.220 39.220 39.479 -0.259 RESID 97 (Y): H 8.000 8.000 7.662 0.338 RESID 98 (S): N 114.730 114.730 109.955 4.775 RESID 98 (S): H 7.580 7.580 8.730 -1.150 RESID 99 (N): N 117.230 117.230 115.629 1.601 RESID 99 (N): H 8.600 8.600 8.656 -0.056 RESID 100 (I): N 124.250 124.250 111.927 12.323 RESID 100 (I): H 7.520 7.520 7.725 -0.205 RESID 102 (L): N 121.060 121.060 118.021 3.039 RESID 102 (L): H 7.870 7.870 7.495 0.375 RESID 103 (L): N 126.970 126.970 120.045 6.925 RESID 103 (L): HA 4.620 4.620 4.774 -0.154 RESID 103 (L): CA 54.690 54.690 53.924 0.766 RESID 103 (L): H 9.080 9.080 7.957 1.123 RESID 104 (T): N 118.430 118.430 114.598 3.832 RESID 104 (T): HA 4.760 4.760 4.248 0.512 RESID 104 (T): CA 63.440 63.440 63.757 -0.317 RESID 104 (T): H 8.430 8.430 8.230 0.200 RESID 105 (K): N 122.030 122.030 118.266 3.764 RESID 105 (K): HA 4.290 4.290 4.695 -0.405 RESID 105 (K): CA 54.690 54.690 54.749 -0.059 RESID 105 (K): H 8.170 8.170 8.357 -0.187 RESID 107 (F): N 118.490 118.490 116.310 2.180 RESID 107 (F): H 7.470 7.470 7.760 -0.290 RESID 109 (D): N 124.810 124.810 118.526 6.284 RESID 109 (D): HA 4.710 4.710 4.234 0.476 RESID 109 (D): H 9.130 9.130 8.980 0.150 RESID 110 (S): HA 4.270 4.270 4.419 -0.149 RESID 110 (S): CA 59.690 59.690 59.490 0.200 RESID 111 (E): N 123.780 123.780 121.275 2.505 RESID 111 (E): HA 4.060 4.060 3.887 0.173 RESID 111 (E): CA 58.440 58.440 59.423 -0.983 RESID 111 (E): H 7.410 7.410 8.512 -1.102 RESID 112 (L): N 120.180 120.180 118.614 1.566 RESID 112 (L): HA 3.900 3.900 3.840 0.060 RESID 112 (L): CA 58.440 58.440 57.554 0.886 RESID 112 (L): H 7.670 7.670 7.825 -0.155 RESID 113 (E): N 118.380 118.380 119.214 -0.834 RESID 113 (E): HA 3.730 3.730 3.815 -0.085 RESID 113 (E): CA 60.940 60.940 59.417 1.523 RESID 113 (E): H 8.530 8.530 8.040 0.490 RESID 114 (A): N 117.790 117.790 119.518 -1.728 RESID 114 (A): HA 4.140 4.140 4.110 0.030 RESID 114 (A): CA 55.540 55.540 54.867 0.673 RESID 114 (A): CB 18.440 18.440 18.765 -0.325 RESID 114 (A): H 7.480 7.480 8.245 -0.765 RESID 115 (V): N 116.000 116.000 114.919 1.081 RESID 115 (V): HA 4.030 4.030 4.106 -0.076 RESID 115 (V): CA 65.940 65.940 64.015 1.925 RESID 115 (V): H 7.540 7.540 8.006 -0.466 RESID 116 (L): HA 4.280 4.280 4.266 0.014 RESID 116 (L): CA 57.570 57.570 57.395 0.175 RESID 117 (V): N 119.140 119.140 112.451 6.689 RESID 117 (V): H 8.200 8.200 8.119 0.081 RESID 120 (S): N 115.730 115.730 117.417 -1.687 RESID 120 (S): H 7.780 7.780 7.662 0.118 RESID 121 (K): N 120.870 120.870 124.705 -3.835 RESID 121 (K): H 7.540 7.540 8.438 -0.898 RESID 122 (E): N 120.160 120.160 119.053 1.107 RESID 122 (E): H 8.140 8.140 8.458 -0.318 N HA C CA CB H RESID 5 (T): 1.031 ----- ----- ----- ----- 0.107 RESID 6 (E): 3.887 ----- ----- ----- ----- -0.179 RESID 7 (R): 2.134 ----- ----- ----- ----- 0.084 RESID 8 (R): 5.040 0.107 ----- ----- ----- 0.458 RESID 9 (L): 10.346 0.323 ----- ----- ----- 3.231 RESID 10 (R): -1.070 0.118 ----- 0.590 ----- 1.002 RESID 11 (V): 1.144 0.596 ----- ----- ----- 0.654 RESID 12 (L): 0.026 -0.002 ----- ----- ----- -0.494 RESID 13 (V): 4.024 0.323 ----- ----- ----- 0.530 RESID 14 (V): 9.621 0.075 ----- ----- ----- -0.227 RESID 15 (E): 5.411 -0.014 ----- ----- ----- -0.217 RESID 16 (D): 6.958 0.071 ----- ----- ----- 0.441 RESID 17 (E): ----- -0.301 ----- 0.671 ----- ----- RESID 18 (S): 8.504 0.172 ----- ----- ----- -0.086 RESID 19 (M): -1.570 ----- ----- ----- ----- 0.915 RESID 20 (I): 1.388 ----- ----- ----- ----- -0.304 RESID 21 (A): -1.178 ----- ----- ----- -0.226 0.532 RESID 22 (M): -2.654 -0.163 ----- 0.864 ----- 0.159 RESID 23 (L): 0.889 ----- ----- ----- ----- -0.620 RESID 24 (I): 0.886 -0.689 ----- 4.941 -1.617 1.030 RESID 25 (E): -0.404 ----- ----- ----- ----- 0.606 RESID 26 (D): 5.253 ----- ----- ----- ----- 1.177 RESID 27 (T): 4.627 -0.063 ----- 4.019 ----- 0.099 RESID 28 (L): -1.952 -0.507 ----- 1.032 ----- -0.417 RESID 29 (C): -0.880 ----- ----- ----- ----- 0.384 RESID 30 (E): 1.376 0.058 ----- 0.971 ----- -0.250 RESID 31 (L): -1.504 ----- ----- ----- ----- 0.208 RESID 32 (G): -0.974 ----- ----- ----- ----- -0.278 RESID 33 (H): 1.634 0.934 ----- -2.756 3.440 0.157 RESID 34 (E): -5.741 ----- ----- ----- ----- 0.268 RESID 35 (V): 9.156 0.491 ----- ----- ----- 0.880 RESID 36 (A): 1.780 -0.353 ----- ----- 3.354 1.122 RESID 37 (A): -3.992 ----- ----- ----- ----- -0.528 RESID 38 (T): -3.044 ----- ----- ----- ----- -0.017 RESID 39 (A): ----- ----- ----- ----- 3.789 ----- RESID 40 (S): -2.420 0.004 ----- -1.349 ----- 0.365 RESID 41 (R): -9.498 ----- ----- ----- 1.516 -0.701 RESID 42 (M): -1.550 0.854 ----- ----- ----- 0.539 RESID 43 (Q): -2.338 ----- ----- ----- ----- 0.543 RESID 44 (E): -1.460 ----- ----- ----- -2.510 -1.276 RESID 45 (A): 0.106 -0.226 ----- 0.960 2.883 -0.235 RESID 46 (L): -1.173 ----- ----- ----- ----- 0.825 RESID 47 (D): 0.266 ----- ----- ----- ----- -0.817 RESID 48 (I): 5.517 ----- ----- ----- ----- 1.144 RESID 49 (A): -0.696 -0.086 ----- 1.931 -0.957 1.075 RESID 50 (R): -5.716 ----- ----- ----- -3.037 -0.390 RESID 51 (K): -2.430 ----- ----- ----- ----- -0.154 RESID 52 (G): -0.227 ----- ----- ----- ----- 0.556 RESID 53 (Q): 5.806 ----- ----- ----- ----- 0.185 RESID 54 (F): 1.778 ----- ----- ----- ----- -0.384 RESID 55 (D): -3.280 ----- ----- ----- ----- 1.111 RESID 56 (I): -7.837 0.815 ----- -0.914 ----- -0.602 RESID 57 (A): -3.420 -0.064 ----- -0.333 ----- -0.426 RESID 59 (I): -5.161 0.601 ----- -2.956 ----- 1.357 RESID 60 (D): 3.495 0.320 ----- 2.066 ----- 0.833 RESID 61 (V): 0.740 -0.346 ----- 2.235 -0.208 0.167 RESID 63 (L): 1.467 -0.188 ----- -1.743 ----- 1.431 RESID 64 (D): 7.785 -0.018 ----- 0.400 0.188 0.895 RESID 65 (G): 30.078 ----- ----- ----- ----- 0.573 RESID 66 (E): 1.041 0.957 ----- -3.390 ----- -0.377 RESID 69 (Y): 6.375 0.168 ----- 2.703 ----- -0.879 RESID 71 (V): -2.618 ----- ----- ----- ----- 0.036 RESID 72 (A): -2.047 ----- ----- ----- 1.947 -1.101 RESID 73 (D): -2.630 ----- ----- ----- ----- 0.982 RESID 74 (I): 0.727 ----- ----- ----- ----- -0.309 RESID 75 (L): 0.199 ----- ----- ----- ----- -1.049 RESID 76 (A): 1.658 ----- ----- ----- ----- 1.305 RESID 77 (E): 2.403 ----- ----- ----- ----- -0.245 RESID 78 (R): 0.287 ----- ----- ----- ----- 0.219 RESID 79 (N): -1.329 ----- ----- ----- ----- 0.309 RESID 80 (V): 5.528 ----- ----- ----- ----- 0.876 RESID 82 (F): -6.520 0.698 ----- 0.130 3.490 -1.128 RESID 83 (I): -3.158 0.458 ----- -1.647 ----- 0.319 RESID 84 (F): 0.418 1.236 ----- -1.039 ----- 0.370 RESID 85 (A): 2.264 0.871 ----- -1.356 ----- 0.976 RESID 86 (T): 2.131 -0.098 ----- -4.801 0.054 0.789 RESID 87 (G): 2.829 ----- ----- ----- ----- -0.138 RESID 89 (G): 5.772 ----- ----- ----- ----- 0.273 RESID 90 (S): ----- ----- ----- -0.274 ----- -2.218 RESID 91 (K): 3.969 ----- ----- ----- ----- 0.023 RESID 92 (G): 0.234 ----- ----- ----- ----- 0.169 RESID 93 (L): 3.352 ----- ----- ----- 0.361 0.234 RESID 94 (D): 1.264 ----- ----- ----- ----- -0.890 RESID 95 (T): 4.294 ----- ----- ----- ----- -0.113 RESID 96 (R): 1.189 ----- ----- ----- ----- -0.288 RESID 97 (Y): -1.542 ----- ----- ----- -0.259 0.338 RESID 98 (S): 4.775 ----- ----- ----- ----- -1.150 RESID 99 (N): 1.601 ----- ----- ----- ----- -0.056 RESID 100 (I): 12.323 ----- ----- ----- ----- -0.205 RESID 102 (L): 3.039 ----- ----- ----- ----- 0.375 RESID 103 (L): 6.925 -0.154 ----- 0.766 ----- 1.123 RESID 104 (T): 3.832 0.512 ----- -0.317 ----- 0.200 RESID 105 (K): 3.764 -0.405 ----- -0.059 ----- -0.187 RESID 107 (F): 2.180 ----- ----- ----- ----- -0.290 RESID 109 (D): 6.284 0.476 ----- ----- ----- 0.150 RESID 110 (S): ----- -0.149 ----- 0.200 ----- ----- RESID 111 (E): 2.505 0.173 ----- -0.983 ----- -1.102 RESID 112 (L): 1.566 0.060 ----- 0.886 ----- -0.155 RESID 113 (E): -0.834 -0.085 ----- 1.523 ----- 0.490 RESID 114 (A): -1.728 0.030 ----- 0.673 -0.325 -0.765 RESID 115 (V): 1.081 -0.076 ----- 1.925 ----- -0.466 RESID 116 (L): ----- 0.014 ----- 0.175 ----- ----- RESID 117 (V): 6.689 ----- ----- ----- ----- 0.081 RESID 120 (S): -1.687 ----- ----- ----- ----- 0.118 RESID 121 (K): -3.835 ----- ----- ----- ----- -0.898 RESID 122 (E): 1.107 ----- ----- ----- ----- -0.318 DATA CS_STAT_INFO N RMS: 5.030 ppm Count: 102 Average Difference: -1.436 +/- 4.845 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 50 Average Difference: -0.162 +/- 0.418 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: 1.950 ppm Count: 36 Average Difference: -0.159 +/- 1.971 ppm DATA CS_STAT_INFO CB RMS: 2.154 ppm Count: 18 Average Difference: -0.660 +/- 2.110 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 103 Average Difference: -0.127 +/- 0.743 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 120.639 0.881 RESID 4 (M): H 8.450 8.450 8.161 0.289 RESID 5 (T): N 115.270 115.270 113.853 1.417 RESID 5 (T): H 8.090 8.090 7.989 0.101 RESID 6 (E): N 123.580 123.580 118.993 4.587 RESID 6 (E): H 8.430 8.430 8.496 -0.066 RESID 7 (R): N 120.850 120.850 120.778 0.072 RESID 7 (R): H 8.030 8.030 7.841 0.189 RESID 8 (R): N 125.410 125.410 119.516 5.894 RESID 8 (R): HA 4.370 4.370 4.451 -0.081 RESID 8 (R): H 8.310 8.310 8.403 -0.093 RESID 9 (L): N 130.330 130.330 124.327 6.003 RESID 9 (L): HA 4.610 4.610 4.355 0.255 RESID 9 (L): H 11.100 11.100 7.767 3.333 RESID 10 (R): N 121.420 121.420 122.686 -1.266 RESID 10 (R): HA 5.010 5.010 4.456 0.554 RESID 10 (R): CA 55.940 55.940 54.224 1.716 RESID 10 (R): H 9.620 9.620 8.065 1.555 RESID 11 (V): N 125.110 125.110 120.054 5.056 RESID 11 (V): HA 4.970 4.970 4.761 0.209 RESID 11 (V): H 9.210 9.210 8.435 0.775 RESID 12 (L): N 130.050 130.050 128.935 1.115 RESID 12 (L): HA 4.780 4.780 4.574 0.206 RESID 12 (L): H 8.260 8.260 8.559 -0.299 RESID 13 (V): N 128.060 128.060 125.230 2.830 RESID 13 (V): HA 4.610 4.610 4.277 0.333 RESID 13 (V): H 8.330 8.330 7.999 0.331 RESID 14 (V): N 128.470 128.470 119.007 9.463 RESID 14 (V): HA 4.700 4.700 4.743 -0.043 RESID 14 (V): H 8.840 8.840 8.534 0.306 RESID 15 (E): N 124.840 124.840 120.974 3.866 RESID 15 (E): HA 4.620 4.620 4.456 0.164 RESID 15 (E): H 7.950 7.950 8.189 -0.239 RESID 16 (D): N 125.840 125.840 122.367 3.473 RESID 16 (D): HA 4.540 4.540 4.334 0.206 RESID 16 (D): H 9.360 9.360 8.651 0.709 RESID 17 (E): HA 4.290 4.290 4.326 -0.036 RESID 17 (E): CA 55.540 55.540 56.263 -0.723 RESID 18 (S): N 124.990 124.990 116.511 8.479 RESID 18 (S): HA 4.610 4.610 4.415 0.195 RESID 18 (S): H 8.820 8.820 8.902 -0.082 RESID 19 (M): N 119.940 119.940 121.879 -1.939 RESID 19 (M): H 9.030 9.030 8.423 0.607 RESID 20 (I): N 118.700 118.700 116.423 2.277 RESID 20 (I): H 7.200 7.200 7.604 -0.404 RESID 21 (A): N 123.500 123.500 125.142 -1.642 RESID 21 (A): CB 18.860 18.860 18.968 -0.108 RESID 21 (A): H 8.370 8.370 8.115 0.255 RESID 22 (M): N 115.790 115.790 118.974 -3.184 RESID 22 (M): HA 4.160 4.160 4.213 -0.053 RESID 22 (M): CA 58.440 58.440 58.719 -0.279 RESID 22 (M): H 8.090 8.090 7.768 0.322 RESID 23 (L): N 120.400 120.400 120.387 0.013 RESID 23 (L): H 7.490 7.490 7.869 -0.379 RESID 24 (I): N 120.840 120.840 121.112 -0.272 RESID 24 (I): HA 3.520 3.520 3.943 -0.423 RESID 24 (I): CA 67.190 67.190 64.174 3.016 RESID 24 (I): CB 38.440 38.440 39.048 -0.608 RESID 24 (I): H 8.630 8.630 8.793 -0.163 RESID 25 (E): N 119.380 119.380 120.242 -0.862 RESID 25 (E): H 8.550 8.550 7.906 0.644 RESID 26 (D): N 119.700 119.700 117.116 2.584 RESID 26 (D): H 8.890 8.890 7.920 0.970 RESID 27 (T): N 117.460 117.460 116.605 0.855 RESID 27 (T): HA 4.270 4.270 4.050 0.220 RESID 27 (T): CA 68.890 68.890 66.539 2.351 RESID 27 (T): H 8.100 8.100 7.178 0.922 RESID 28 (L): N 120.440 120.440 122.756 -2.316 RESID 28 (L): HA 3.920 3.920 4.292 -0.372 RESID 28 (L): CA 58.440 58.440 57.754 0.686 RESID 28 (L): H 8.610 8.610 8.711 -0.101 RESID 29 (C): N 116.920 116.920 117.094 -0.174 RESID 29 (C): H 8.180 8.180 8.147 0.033 RESID 30 (E): N 122.820 122.820 120.760 2.060 RESID 30 (E): HA 4.160 4.160 4.220 -0.060 RESID 30 (E): CA 59.690 59.690 58.578 1.112 RESID 30 (E): H 8.060 8.060 7.774 0.286 RESID 31 (L): N 116.980 116.980 118.395 -1.415 RESID 31 (L): H 7.660 7.660 7.439 0.221 RESID 32 (G): N 105.410 105.410 106.472 -1.062 RESID 32 (G): H 7.600 7.600 8.080 -0.480 RESID 33 (H): N 119.380 119.380 118.933 0.447 RESID 33 (H): HA 5.130 5.130 4.494 0.636 RESID 33 (H): CA 56.350 56.350 57.178 -0.828 RESID 33 (H): CB 33.470 33.470 30.317 3.153 RESID 33 (H): H 7.780 7.780 7.820 -0.040 RESID 34 (E): N 117.930 117.930 120.100 -2.170 RESID 34 (E): H 8.870 8.870 8.275 0.595 RESID 35 (V): N 125.860 125.860 118.447 7.413 RESID 35 (V): HA 4.710 4.710 4.216 0.494 RESID 35 (V): H 8.870 8.870 8.289 0.581 RESID 36 (A): N 132.950 132.950 131.388 1.562 RESID 36 (A): HA 4.200 4.200 4.259 -0.059 RESID 36 (A): CB 23.860 23.860 19.769 4.091 RESID 36 (A): H 9.110 9.110 8.246 0.864 RESID 37 (A): N 115.420 115.420 119.373 -3.953 RESID 37 (A): H 7.480 7.480 7.967 -0.487 RESID 38 (T): N 112.980 112.980 113.968 -0.988 RESID 38 (T): H 8.170 8.170 8.264 -0.094 RESID 39 (A): CB 22.610 22.610 18.905 3.705 RESID 40 (S): N 113.630 113.630 116.503 -2.873 RESID 40 (S): HA 4.450 4.450 4.401 0.049 RESID 40 (S): CA 57.480 57.480 58.776 -1.296 RESID 40 (S): H 8.980 8.980 8.256 0.724 RESID 41 (R): N 117.890 117.890 127.395 -9.505 RESID 41 (R): CB 34.110 34.110 33.180 0.930 RESID 41 (R): H 7.340 7.340 8.354 -1.014 RESID 42 (M): N 123.460 123.460 124.721 -1.261 RESID 42 (M): HA 4.040 4.040 3.708 0.332 RESID 42 (M): H 9.340 9.340 8.740 0.600 RESID 43 (Q): N 117.010 117.010 119.126 -2.116 RESID 43 (Q): H 8.940 8.940 8.140 0.800 RESID 44 (E): N 117.430 117.430 118.631 -1.201 RESID 44 (E): CB 26.690 26.690 29.109 -2.419 RESID 44 (E): H 7.160 7.160 8.154 -0.994 RESID 45 (A): N 121.060 121.060 122.747 -1.687 RESID 45 (A): HA 3.680 3.680 3.960 -0.280 RESID 45 (A): CA 55.940 55.940 55.169 0.771 RESID 45 (A): CB 20.940 20.940 18.527 2.413 RESID 45 (A): H 8.220 8.220 8.072 0.148 RESID 46 (L): N 116.750 116.750 117.683 -0.933 RESID 46 (L): H 8.350 8.350 8.355 -0.005 RESID 47 (D): N 117.760 117.760 117.295 0.465 RESID 47 (D): H 7.400 7.400 8.177 -0.777 RESID 48 (I): N 118.660 118.660 114.506 4.154 RESID 48 (I): H 8.220 8.220 7.582 0.638 RESID 49 (A): N 123.150 123.150 123.230 -0.080 RESID 49 (A): HA 4.040 4.040 4.139 -0.099 RESID 49 (A): CA 55.940 55.940 53.875 2.065 RESID 49 (A): CB 18.120 18.120 19.545 -1.425 RESID 49 (A): H 8.610 8.610 7.694 0.916 RESID 50 (R): N 113.110 113.110 119.871 -6.761 RESID 50 (R): CB 26.570 26.570 29.676 -3.106 RESID 50 (R): H 7.440 7.440 7.854 -0.414 RESID 51 (K): N 114.910 114.910 120.235 -5.325 RESID 51 (K): H 7.550 7.550 7.817 -0.267 RESID 52 (G): N 108.150 108.150 107.408 0.742 RESID 52 (G): H 8.920 8.920 8.174 0.746 RESID 53 (Q): N 120.450 120.450 115.833 4.617 RESID 53 (Q): H 8.320 8.320 8.213 0.107 RESID 54 (F): N 119.090 119.090 115.318 3.772 RESID 54 (F): H 7.180 7.180 7.823 -0.643 RESID 55 (D): N 117.290 117.290 119.062 -1.772 RESID 55 (D): H 9.330 9.330 8.120 1.210 RESID 56 (I): N 109.550 109.550 117.725 -8.175 RESID 56 (I): HA 5.220 5.220 4.752 0.468 RESID 56 (I): CA 59.690 59.690 60.220 -0.530 RESID 56 (I): H 7.690 7.690 8.443 -0.753 RESID 57 (A): N 122.390 122.390 125.495 -3.105 RESID 57 (A): HA 5.480 5.480 5.389 0.091 RESID 57 (A): CA 50.940 50.940 51.309 -0.369 RESID 57 (A): H 8.000 8.000 8.371 -0.371 RESID 59 (I): N 122.950 122.950 128.918 -5.968 RESID 59 (I): HA 4.990 4.990 4.291 0.699 RESID 59 (I): CA 57.190 57.190 59.161 -1.971 RESID 59 (I): H 8.930 8.930 7.727 1.203 RESID 60 (D): N 127.320 127.320 124.063 3.257 RESID 60 (D): HA 5.100 5.100 4.369 0.731 RESID 60 (D): CA 55.100 55.100 54.250 0.850 RESID 60 (D): H 8.360 8.360 7.759 0.601 RESID 61 (V): N 121.040 121.040 118.728 2.312 RESID 61 (V): HA 3.700 3.700 3.646 0.054 RESID 61 (V): CA 64.630 64.630 62.962 1.667 RESID 61 (V): CB 31.590 31.590 31.332 0.258 RESID 61 (V): H 8.540 8.540 8.198 0.342 RESID 63 (L): N 121.830 121.830 122.888 -1.058 RESID 63 (L): HA 4.400 4.400 4.561 -0.161 RESID 63 (L): CA 52.810 52.810 54.749 -1.939 RESID 63 (L): H 8.960 8.960 8.085 0.875 RESID 64 (D): N 128.450 128.450 119.701 8.749 RESID 64 (D): HA 4.290 4.290 4.432 -0.142 RESID 64 (D): CA 55.940 55.940 56.030 -0.090 RESID 64 (D): CB 40.390 40.390 40.473 -0.083 RESID 64 (D): H 9.840 9.840 8.930 0.910 RESID 65 (G): N 133.580 133.580 103.114 30.466 RESID 65 (G): H 8.400 8.400 7.907 0.493 RESID 66 (E): N 121.110 121.110 119.944 1.166 RESID 66 (E): HA 4.920 4.920 4.091 0.829 RESID 66 (E): CA 53.100 53.100 56.334 -3.234 RESID 66 (E): H 7.790 7.790 7.869 -0.079 RESID 69 (Y): N 120.020 120.020 116.505 3.515 RESID 69 (Y): HA 4.410 4.410 4.222 0.188 RESID 69 (Y): CA 60.970 60.970 57.803 3.167 RESID 69 (Y): H 6.480 6.480 7.733 -1.253 RESID 71 (V): N 115.000 115.000 116.007 -1.007 RESID 71 (V): H 7.640 7.640 7.450 0.190 RESID 72 (A): N 122.000 122.000 122.802 -0.802 RESID 72 (A): CB 20.110 20.110 17.849 2.261 RESID 72 (A): H 6.890 6.890 7.917 -1.027 RESID 73 (D): N 116.020 116.020 118.307 -2.287 RESID 73 (D): H 8.610 8.610 7.686 0.924 RESID 74 (I): N 120.950 120.950 121.095 -0.145 RESID 74 (I): H 7.060 7.060 7.312 -0.252 RESID 75 (L): N 119.760 119.760 119.218 0.542 RESID 75 (L): H 7.460 7.460 8.197 -0.737 RESID 76 (A): N 121.160 121.160 120.201 0.959 RESID 76 (A): H 8.910 8.910 8.211 0.699 RESID 77 (E): N 120.340 120.340 117.845 2.495 RESID 77 (E): H 7.800 7.800 8.022 -0.222 RESID 78 (R): N 116.210 116.210 114.280 1.930 RESID 78 (R): H 7.740 7.740 7.360 0.380 RESID 79 (N): N 116.230 116.230 118.878 -2.648 RESID 79 (N): H 8.030 8.030 7.679 0.351 RESID 80 (V): N 121.200 121.200 114.174 7.026 RESID 80 (V): H 8.200 8.200 7.425 0.775 RESID 82 (F): N 113.440 113.440 118.631 -5.191 RESID 82 (F): HA 5.690 5.690 5.133 0.557 RESID 82 (F): CA 55.480 55.480 56.034 -0.554 RESID 82 (F): CB 43.610 43.610 39.979 3.631 RESID 82 (F): H 7.310 7.310 8.034 -0.724 RESID 83 (I): N 115.230 115.230 117.729 -2.499 RESID 83 (I): HA 4.260 4.260 3.642 0.618 RESID 83 (I): CA 59.690 59.690 59.829 -0.139 RESID 83 (I): H 7.880 7.880 7.974 -0.094 RESID 84 (F): N 122.680 122.680 121.302 1.378 RESID 84 (F): HA 6.190 6.190 4.584 1.606 RESID 84 (F): CA 55.470 55.470 56.838 -1.368 RESID 84 (F): H 8.360 8.360 8.175 0.185 RESID 85 (A): N 123.760 123.760 125.289 -1.529 RESID 85 (A): HA 5.540 5.540 5.172 0.368 RESID 85 (A): CA 50.940 50.940 51.678 -0.739 RESID 85 (A): H 8.570 8.570 8.012 0.558 RESID 86 (T): N 114.260 114.260 115.734 -1.474 RESID 86 (T): HA 4.290 4.290 4.602 -0.312 RESID 86 (T): CA 56.720 56.720 59.485 -2.765 RESID 86 (T): CB 69.610 69.610 71.432 -1.822 RESID 86 (T): H 8.640 8.640 8.273 0.367 RESID 87 (G): N 112.830 112.830 109.403 3.427 RESID 87 (G): H 8.590 8.590 8.523 0.067 RESID 89 (G): N 111.750 111.750 109.586 2.164 RESID 89 (G): H 8.300 8.300 8.459 -0.159 RESID 90 (S): CA 57.970 57.970 60.118 -2.148 RESID 90 (S): H 4.990 4.990 7.928 -2.938 RESID 91 (K): N 122.950 122.950 123.532 -0.582 RESID 91 (K): H 8.180 8.180 8.657 -0.477 RESID 92 (G): N 109.390 109.390 106.505 2.885 RESID 92 (G): H 8.320 8.320 8.237 0.083 RESID 93 (L): N 121.760 121.760 117.374 4.386 RESID 93 (L): CB 42.970 42.970 42.525 0.445 RESID 93 (L): H 7.910 7.910 7.533 0.377 RESID 94 (D): N 122.710 122.710 119.239 3.471 RESID 94 (D): H 7.650 7.650 8.578 -0.928 RESID 95 (T): N 117.650 117.650 112.275 5.375 RESID 95 (T): H 8.210 8.210 8.088 0.122 RESID 96 (R): N 122.360 122.360 120.556 1.804 RESID 96 (R): H 8.700 8.700 8.991 -0.291 RESID 97 (Y): N 117.080 117.080 117.345 -0.265 RESID 97 (Y): CB 39.220 39.220 38.420 0.800 RESID 97 (Y): H 8.000 8.000 7.788 0.212 RESID 98 (S): N 114.730 114.730 113.543 1.187 RESID 98 (S): H 7.580 7.580 7.867 -0.287 RESID 99 (N): N 117.230 117.230 116.280 0.950 RESID 99 (N): H 8.600 8.600 8.329 0.271 RESID 100 (I): N 124.250 124.250 117.422 6.828 RESID 100 (I): H 7.520 7.520 7.922 -0.402 RESID 102 (L): N 121.060 121.060 119.589 1.471 RESID 102 (L): H 7.870 7.870 7.496 0.374 RESID 103 (L): N 126.970 126.970 120.264 6.706 RESID 103 (L): HA 4.620 4.620 4.659 -0.039 RESID 103 (L): CA 54.690 54.690 54.659 0.031 RESID 103 (L): H 9.080 9.080 7.905 1.175 RESID 104 (T): N 118.430 118.430 114.742 3.688 RESID 104 (T): HA 4.760 4.760 4.318 0.442 RESID 104 (T): CA 63.440 63.440 60.384 3.056 RESID 104 (T): H 8.430 8.430 8.181 0.248 RESID 105 (K): N 122.030 122.030 119.525 2.505 RESID 105 (K): HA 4.290 4.290 3.767 0.523 RESID 105 (K): CA 54.690 54.690 56.804 -2.114 RESID 105 (K): H 8.170 8.170 8.299 -0.129 RESID 107 (F): N 118.490 118.490 117.118 1.372 RESID 107 (F): H 7.470 7.470 7.221 0.249 RESID 109 (D): N 124.810 124.810 117.428 7.382 RESID 109 (D): HA 4.710 4.710 4.357 0.353 RESID 109 (D): H 9.130 9.130 8.786 0.344 RESID 110 (S): HA 4.270 4.270 4.299 -0.029 RESID 110 (S): CA 59.690 59.690 58.467 1.223 RESID 111 (E): N 123.780 123.780 120.807 2.973 RESID 111 (E): HA 4.060 4.060 3.947 0.113 RESID 111 (E): CA 58.440 58.440 59.697 -1.257 RESID 111 (E): H 7.410 7.410 8.488 -1.078 RESID 112 (L): N 120.180 120.180 118.613 1.567 RESID 112 (L): HA 3.900 3.900 3.876 0.024 RESID 112 (L): CA 58.440 58.440 58.056 0.384 RESID 112 (L): H 7.670 7.670 7.982 -0.312 RESID 113 (E): N 118.380 118.380 118.418 -0.038 RESID 113 (E): HA 3.730 3.730 4.021 -0.291 RESID 113 (E): CA 60.940 60.940 59.353 1.587 RESID 113 (E): H 8.530 8.530 8.369 0.161 RESID 114 (A): N 117.790 117.790 120.927 -3.137 RESID 114 (A): HA 4.140 4.140 4.276 -0.136 RESID 114 (A): CA 55.540 55.540 54.608 0.932 RESID 114 (A): CB 18.440 18.440 18.766 -0.326 RESID 114 (A): H 7.480 7.480 8.118 -0.638 RESID 115 (V): N 116.000 116.000 114.598 1.402 RESID 115 (V): HA 4.030 4.030 4.061 -0.031 RESID 115 (V): CA 65.940 65.940 64.590 1.350 RESID 115 (V): H 7.540 7.540 7.813 -0.273 RESID 116 (L): HA 4.280 4.280 4.368 -0.088 RESID 116 (L): CA 57.570 57.570 57.526 0.044 RESID 117 (V): N 119.140 119.140 118.573 0.567 RESID 117 (V): H 8.200 8.200 7.652 0.548 RESID 120 (S): N 115.730 115.730 115.117 0.613 RESID 120 (S): H 7.780 7.780 7.571 0.209 RESID 121 (K): N 120.870 120.870 121.337 -0.467 RESID 121 (K): H 7.540 7.540 8.220 -0.680 RESID 122 (E): N 120.160 120.160 119.553 0.607 RESID 122 (E): H 8.140 8.140 8.383 -0.243 N HA C CA CB H RESID 5 (T): 1.417 ----- ----- ----- ----- 0.101 RESID 6 (E): 4.587 ----- ----- ----- ----- -0.066 RESID 7 (R): 0.072 ----- ----- ----- ----- 0.189 RESID 8 (R): 5.894 -0.081 ----- ----- ----- -0.093 RESID 9 (L): 6.003 0.255 ----- ----- ----- 3.333 RESID 10 (R): -1.266 0.554 ----- 1.716 ----- 1.555 RESID 11 (V): 5.056 0.209 ----- ----- ----- 0.775 RESID 12 (L): 1.115 0.206 ----- ----- ----- -0.299 RESID 13 (V): 2.830 0.333 ----- ----- ----- 0.331 RESID 14 (V): 9.463 -0.043 ----- ----- ----- 0.306 RESID 15 (E): 3.866 0.164 ----- ----- ----- -0.239 RESID 16 (D): 3.473 0.206 ----- ----- ----- 0.709 RESID 17 (E): ----- -0.036 ----- -0.723 ----- ----- RESID 18 (S): 8.479 0.195 ----- ----- ----- -0.082 RESID 19 (M): -1.939 ----- ----- ----- ----- 0.607 RESID 20 (I): 2.277 ----- ----- ----- ----- -0.404 RESID 21 (A): -1.642 ----- ----- ----- -0.108 0.255 RESID 22 (M): -3.184 -0.053 ----- -0.279 ----- 0.322 RESID 23 (L): 0.013 ----- ----- ----- ----- -0.379 RESID 24 (I): -0.272 -0.423 ----- 3.016 -0.608 -0.163 RESID 25 (E): -0.862 ----- ----- ----- ----- 0.644 RESID 26 (D): 2.584 ----- ----- ----- ----- 0.970 RESID 27 (T): 0.855 0.220 ----- 2.351 ----- 0.922 RESID 28 (L): -2.316 -0.372 ----- 0.686 ----- -0.101 RESID 29 (C): -0.174 ----- ----- ----- ----- 0.033 RESID 30 (E): 2.060 -0.060 ----- 1.112 ----- 0.286 RESID 31 (L): -1.415 ----- ----- ----- ----- 0.221 RESID 32 (G): -1.062 ----- ----- ----- ----- -0.480 RESID 33 (H): 0.447 0.636 ----- -0.828 3.153 -0.040 RESID 34 (E): -2.170 ----- ----- ----- ----- 0.595 RESID 35 (V): 7.413 0.494 ----- ----- ----- 0.581 RESID 36 (A): 1.562 -0.059 ----- ----- 4.091 0.864 RESID 37 (A): -3.953 ----- ----- ----- ----- -0.487 RESID 38 (T): -0.988 ----- ----- ----- ----- -0.094 RESID 39 (A): ----- ----- ----- ----- 3.705 ----- RESID 40 (S): -2.873 0.049 ----- -1.296 ----- 0.724 RESID 41 (R): -9.505 ----- ----- ----- 0.930 -1.014 RESID 42 (M): -1.261 0.332 ----- ----- ----- 0.600 RESID 43 (Q): -2.116 ----- ----- ----- ----- 0.800 RESID 44 (E): -1.201 ----- ----- ----- -2.419 -0.994 RESID 45 (A): -1.687 -0.280 ----- 0.771 2.413 0.148 RESID 46 (L): -0.933 ----- ----- ----- ----- -0.005 RESID 47 (D): 0.465 ----- ----- ----- ----- -0.777 RESID 48 (I): 4.154 ----- ----- ----- ----- 0.638 RESID 49 (A): -0.080 -0.099 ----- 2.065 -1.425 0.916 RESID 50 (R): -6.761 ----- ----- ----- -3.106 -0.414 RESID 51 (K): -5.325 ----- ----- ----- ----- -0.267 RESID 52 (G): 0.742 ----- ----- ----- ----- 0.746 RESID 53 (Q): 4.617 ----- ----- ----- ----- 0.107 RESID 54 (F): 3.772 ----- ----- ----- ----- -0.643 RESID 55 (D): -1.772 ----- ----- ----- ----- 1.210 RESID 56 (I): -8.175 0.468 ----- -0.530 ----- -0.753 RESID 57 (A): -3.105 0.091 ----- -0.369 ----- -0.371 RESID 59 (I): -5.968 0.699 ----- -1.971 ----- 1.203 RESID 60 (D): 3.257 0.731 ----- 0.850 ----- 0.601 RESID 61 (V): 2.312 0.054 ----- 1.667 0.258 0.342 RESID 63 (L): -1.058 -0.161 ----- -1.939 ----- 0.875 RESID 64 (D): 8.749 -0.142 ----- -0.090 -0.083 0.910 RESID 65 (G): 30.466 ----- ----- ----- ----- 0.493 RESID 66 (E): 1.166 0.829 ----- -3.234 ----- -0.079 RESID 69 (Y): 3.515 0.188 ----- 3.167 ----- -1.253 RESID 71 (V): -1.007 ----- ----- ----- ----- 0.190 RESID 72 (A): -0.802 ----- ----- ----- 2.261 -1.027 RESID 73 (D): -2.287 ----- ----- ----- ----- 0.924 RESID 74 (I): -0.145 ----- ----- ----- ----- -0.252 RESID 75 (L): 0.542 ----- ----- ----- ----- -0.737 RESID 76 (A): 0.959 ----- ----- ----- ----- 0.699 RESID 77 (E): 2.495 ----- ----- ----- ----- -0.222 RESID 78 (R): 1.930 ----- ----- ----- ----- 0.380 RESID 79 (N): -2.648 ----- ----- ----- ----- 0.351 RESID 80 (V): 7.026 ----- ----- ----- ----- 0.775 RESID 82 (F): -5.191 0.557 ----- -0.554 3.631 -0.724 RESID 83 (I): -2.499 0.618 ----- -0.139 ----- -0.094 RESID 84 (F): 1.378 1.606 ----- -1.368 ----- 0.185 RESID 85 (A): -1.529 0.368 ----- -0.739 ----- 0.558 RESID 86 (T): -1.474 -0.312 ----- -2.765 -1.822 0.367 RESID 87 (G): 3.427 ----- ----- ----- ----- 0.067 RESID 89 (G): 2.164 ----- ----- ----- ----- -0.159 RESID 90 (S): ----- ----- ----- -2.148 ----- -2.938 RESID 91 (K): -0.582 ----- ----- ----- ----- -0.477 RESID 92 (G): 2.885 ----- ----- ----- ----- 0.083 RESID 93 (L): 4.386 ----- ----- ----- 0.445 0.377 RESID 94 (D): 3.471 ----- ----- ----- ----- -0.928 RESID 95 (T): 5.375 ----- ----- ----- ----- 0.122 RESID 96 (R): 1.804 ----- ----- ----- ----- -0.291 RESID 97 (Y): -0.265 ----- ----- ----- 0.800 0.212 RESID 98 (S): 1.187 ----- ----- ----- ----- -0.287 RESID 99 (N): 0.950 ----- ----- ----- ----- 0.271 RESID 100 (I): 6.828 ----- ----- ----- ----- -0.402 RESID 102 (L): 1.471 ----- ----- ----- ----- 0.374 RESID 103 (L): 6.706 -0.039 ----- 0.031 ----- 1.175 RESID 104 (T): 3.688 0.442 ----- 3.056 ----- 0.248 RESID 105 (K): 2.505 0.523 ----- -2.114 ----- -0.129 RESID 107 (F): 1.372 ----- ----- ----- ----- 0.249 RESID 109 (D): 7.382 0.353 ----- ----- ----- 0.344 RESID 110 (S): ----- -0.029 ----- 1.223 ----- ----- RESID 111 (E): 2.973 0.113 ----- -1.257 ----- -1.078 RESID 112 (L): 1.567 0.024 ----- 0.384 ----- -0.312 RESID 113 (E): -0.038 -0.291 ----- 1.587 ----- 0.161 RESID 114 (A): -3.137 -0.136 ----- 0.932 -0.326 -0.638 RESID 115 (V): 1.402 -0.031 ----- 1.350 ----- -0.273 RESID 116 (L): ----- -0.088 ----- 0.044 ----- ----- RESID 117 (V): 0.567 ----- ----- ----- ----- 0.548 RESID 120 (S): 0.613 ----- ----- ----- ----- 0.209 RESID 121 (K): -0.467 ----- ----- ----- ----- -0.680 RESID 122 (E): 0.607 ----- ----- ----- ----- -0.243 DATA CS_STAT_INFO N RMS: 4.674 ppm Count: 102 Average Difference: -1.138 +/- 4.556 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 50 Average Difference: -0.184 +/- 0.372 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: 1.636 ppm Count: 36 Average Difference: -0.102 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 2.207 ppm Count: 18 Average Difference: -0.655 +/- 2.168 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 103 Average Difference: -0.113 +/- 0.720 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.996 2.524 RESID 4 (M): H 8.450 8.450 8.709 -0.259 RESID 5 (T): N 115.270 115.270 111.954 3.316 RESID 5 (T): H 8.090 8.090 7.958 0.132 RESID 6 (E): N 123.580 123.580 120.162 3.418 RESID 6 (E): H 8.430 8.430 8.498 -0.068 RESID 7 (R): N 120.850 120.850 117.812 3.038 RESID 7 (R): H 8.030 8.030 7.946 0.084 RESID 8 (R): N 125.410 125.410 119.579 5.831 RESID 8 (R): HA 4.370 4.370 4.167 0.203 RESID 8 (R): H 8.310 8.310 8.208 0.102 RESID 9 (L): N 130.330 130.330 112.372 17.958 RESID 9 (L): HA 4.610 4.610 4.852 -0.242 RESID 9 (L): H 11.100 11.100 7.563 3.537 RESID 10 (R): N 121.420 121.420 122.131 -0.711 RESID 10 (R): HA 5.010 5.010 4.424 0.586 RESID 10 (R): CA 55.940 55.940 55.001 0.939 RESID 10 (R): H 9.620 9.620 8.460 1.160 RESID 11 (V): N 125.110 125.110 122.404 2.706 RESID 11 (V): HA 4.970 4.970 4.319 0.651 RESID 11 (V): H 9.210 9.210 8.310 0.900 RESID 12 (L): N 130.050 130.050 130.435 -0.385 RESID 12 (L): HA 4.780 4.780 4.717 0.063 RESID 12 (L): H 8.260 8.260 8.444 -0.184 RESID 13 (V): N 128.060 128.060 119.742 8.318 RESID 13 (V): HA 4.610 4.610 4.423 0.187 RESID 13 (V): H 8.330 8.330 7.819 0.511 RESID 14 (V): N 128.470 128.470 122.865 5.605 RESID 14 (V): HA 4.700 4.700 4.500 0.200 RESID 14 (V): H 8.840 8.840 8.959 -0.119 RESID 15 (E): N 124.840 124.840 121.631 3.209 RESID 15 (E): HA 4.620 4.620 4.452 0.168 RESID 15 (E): H 7.950 7.950 8.328 -0.378 RESID 16 (D): N 125.840 125.840 119.657 6.183 RESID 16 (D): HA 4.540 4.540 4.545 -0.005 RESID 16 (D): H 9.360 9.360 8.532 0.828 RESID 17 (E): HA 4.290 4.290 4.328 -0.038 RESID 17 (E): CA 55.540 55.540 56.441 -0.901 RESID 18 (S): N 124.990 124.990 116.188 8.802 RESID 18 (S): HA 4.610 4.610 4.492 0.118 RESID 18 (S): H 8.820 8.820 8.684 0.136 RESID 19 (M): N 119.940 119.940 120.663 -0.723 RESID 19 (M): H 9.030 9.030 8.325 0.705 RESID 20 (I): N 118.700 118.700 116.508 2.192 RESID 20 (I): H 7.200 7.200 7.661 -0.461 RESID 21 (A): N 123.500 123.500 124.711 -1.211 RESID 21 (A): CB 18.860 18.860 18.951 -0.091 RESID 21 (A): H 8.370 8.370 8.286 0.084 RESID 22 (M): N 115.790 115.790 119.677 -3.887 RESID 22 (M): HA 4.160 4.160 4.223 -0.063 RESID 22 (M): CA 58.440 58.440 58.273 0.167 RESID 22 (M): H 8.090 8.090 8.265 -0.175 RESID 23 (L): N 120.400 120.400 118.758 1.642 RESID 23 (L): H 7.490 7.490 7.847 -0.357 RESID 24 (I): N 120.840 120.840 120.127 0.713 RESID 24 (I): HA 3.520 3.520 3.853 -0.333 RESID 24 (I): CA 67.190 67.190 64.136 3.054 RESID 24 (I): CB 38.440 38.440 39.075 -0.636 RESID 24 (I): H 8.630 8.630 8.735 -0.105 RESID 25 (E): N 119.380 119.380 120.052 -0.672 RESID 25 (E): H 8.550 8.550 7.905 0.645 RESID 26 (D): N 119.700 119.700 116.671 3.029 RESID 26 (D): H 8.890 8.890 7.766 1.124 RESID 27 (T): N 117.460 117.460 117.477 -0.017 RESID 27 (T): HA 4.270 4.270 4.063 0.207 RESID 27 (T): CA 68.890 68.890 65.891 2.999 RESID 27 (T): H 8.100 8.100 7.450 0.650 RESID 28 (L): N 120.440 120.440 123.487 -3.047 RESID 28 (L): HA 3.920 3.920 4.186 -0.266 RESID 28 (L): CA 58.440 58.440 58.159 0.281 RESID 28 (L): H 8.610 8.610 8.947 -0.337 RESID 29 (C): N 116.920 116.920 116.501 0.419 RESID 29 (C): H 8.180 8.180 7.842 0.338 RESID 30 (E): N 122.820 122.820 120.395 2.425 RESID 30 (E): HA 4.160 4.160 4.146 0.014 RESID 30 (E): CA 59.690 59.690 58.477 1.213 RESID 30 (E): H 8.060 8.060 7.604 0.456 RESID 31 (L): N 116.980 116.980 117.810 -0.830 RESID 31 (L): H 7.660 7.660 7.474 0.186 RESID 32 (G): N 105.410 105.410 105.131 0.279 RESID 32 (G): H 7.600 7.600 8.368 -0.768 RESID 33 (H): N 119.380 119.380 117.969 1.411 RESID 33 (H): HA 5.130 5.130 4.169 0.961 RESID 33 (H): CA 56.350 56.350 57.561 -1.211 RESID 33 (H): CB 33.470 33.470 30.131 3.338 RESID 33 (H): H 7.780 7.780 7.605 0.175 RESID 34 (E): N 117.930 117.930 121.361 -3.431 RESID 34 (E): H 8.870 8.870 8.147 0.723 RESID 35 (V): N 125.860 125.860 118.616 7.244 RESID 35 (V): HA 4.710 4.710 4.212 0.498 RESID 35 (V): H 8.870 8.870 8.240 0.630 RESID 36 (A): N 132.950 132.950 129.048 3.902 RESID 36 (A): HA 4.200 4.200 4.480 -0.280 RESID 36 (A): CB 23.860 23.860 19.877 3.983 RESID 36 (A): H 9.110 9.110 8.234 0.876 RESID 37 (A): N 115.420 115.420 121.300 -5.880 RESID 37 (A): H 7.480 7.480 7.904 -0.424 RESID 38 (T): N 112.980 112.980 112.398 0.582 RESID 38 (T): H 8.170 8.170 8.363 -0.193 RESID 39 (A): CB 22.610 22.610 18.860 3.751 RESID 40 (S): N 113.630 113.630 116.682 -3.052 RESID 40 (S): HA 4.450 4.450 4.542 -0.092 RESID 40 (S): CA 57.480 57.480 58.490 -1.010 RESID 40 (S): H 8.980 8.980 8.573 0.407 RESID 41 (R): N 117.890 117.890 127.867 -9.977 RESID 41 (R): CB 34.110 34.110 32.306 1.804 RESID 41 (R): H 7.340 7.340 8.196 -0.856 RESID 42 (M): N 123.460 123.460 125.254 -1.794 RESID 42 (M): HA 4.040 4.040 3.578 0.462 RESID 42 (M): H 9.340 9.340 8.931 0.409 RESID 43 (Q): N 117.010 117.010 120.039 -3.029 RESID 43 (Q): H 8.940 8.940 8.606 0.334 RESID 44 (E): N 117.430 117.430 119.565 -2.135 RESID 44 (E): CB 26.690 26.690 29.243 -2.553 RESID 44 (E): H 7.160 7.160 8.587 -1.427 RESID 45 (A): N 121.060 121.060 121.845 -0.785 RESID 45 (A): HA 3.680 3.680 3.973 -0.293 RESID 45 (A): CA 55.940 55.940 55.269 0.671 RESID 45 (A): CB 20.940 20.940 18.391 2.549 RESID 45 (A): H 8.220 8.220 8.363 -0.143 RESID 46 (L): N 116.750 116.750 118.132 -1.382 RESID 46 (L): H 8.350 8.350 7.529 0.821 RESID 47 (D): N 117.760 117.760 117.372 0.388 RESID 47 (D): H 7.400 7.400 7.821 -0.421 RESID 48 (I): N 118.660 118.660 113.224 5.436 RESID 48 (I): H 8.220 8.220 7.450 0.770 RESID 49 (A): N 123.150 123.150 123.088 0.062 RESID 49 (A): HA 4.040 4.040 4.069 -0.029 RESID 49 (A): CA 55.940 55.940 54.027 1.913 RESID 49 (A): CB 18.120 18.120 19.240 -1.120 RESID 49 (A): H 8.610 8.610 7.835 0.775 RESID 50 (R): N 113.110 113.110 119.559 -6.449 RESID 50 (R): CB 26.570 26.570 30.003 -3.433 RESID 50 (R): H 7.440 7.440 7.933 -0.493 RESID 51 (K): N 114.910 114.910 117.882 -2.972 RESID 51 (K): H 7.550 7.550 7.527 0.023 RESID 52 (G): N 108.150 108.150 107.462 0.688 RESID 52 (G): H 8.920 8.920 8.163 0.757 RESID 53 (Q): N 120.450 120.450 120.003 0.447 RESID 53 (Q): H 8.320 8.320 8.631 -0.311 RESID 54 (F): N 119.090 119.090 119.110 -0.020 RESID 54 (F): H 7.180 7.180 8.086 -0.906 RESID 55 (D): N 117.290 117.290 118.964 -1.674 RESID 55 (D): H 9.330 9.330 8.588 0.742 RESID 56 (I): N 109.550 109.550 116.686 -7.136 RESID 56 (I): HA 5.220 5.220 4.482 0.738 RESID 56 (I): CA 59.690 59.690 60.341 -0.651 RESID 56 (I): H 7.690 7.690 7.651 0.039 RESID 57 (A): N 122.390 122.390 125.881 -3.491 RESID 57 (A): HA 5.480 5.480 5.536 -0.056 RESID 57 (A): CA 50.940 50.940 51.443 -0.503 RESID 57 (A): H 8.000 8.000 8.364 -0.364 RESID 59 (I): N 122.950 122.950 128.233 -5.283 RESID 59 (I): HA 4.990 4.990 4.282 0.708 RESID 59 (I): CA 57.190 57.190 59.826 -2.636 RESID 59 (I): H 8.930 8.930 7.707 1.223 RESID 60 (D): N 127.320 127.320 121.754 5.566 RESID 60 (D): HA 5.100 5.100 4.484 0.616 RESID 60 (D): CA 55.100 55.100 54.476 0.624 RESID 60 (D): H 8.360 8.360 7.258 1.102 RESID 61 (V): N 121.040 121.040 117.047 3.993 RESID 61 (V): HA 3.700 3.700 3.711 -0.011 RESID 61 (V): CA 64.630 64.630 63.706 0.924 RESID 61 (V): CB 31.590 31.590 31.903 -0.313 RESID 61 (V): H 8.540 8.540 8.513 0.027 RESID 63 (L): N 121.830 121.830 120.374 1.456 RESID 63 (L): HA 4.400 4.400 4.576 -0.176 RESID 63 (L): CA 52.810 52.810 53.675 -0.865 RESID 63 (L): H 8.960 8.960 7.564 1.397 RESID 64 (D): N 128.450 128.450 120.753 7.697 RESID 64 (D): HA 4.290 4.290 4.341 -0.051 RESID 64 (D): CA 55.940 55.940 55.387 0.553 RESID 64 (D): CB 40.390 40.390 40.217 0.173 RESID 64 (D): H 9.840 9.840 8.978 0.862 RESID 65 (G): N 133.580 133.580 103.548 30.032 RESID 65 (G): H 8.400 8.400 7.891 0.509 RESID 66 (E): N 121.110 121.110 120.806 0.304 RESID 66 (E): HA 4.920 4.920 4.047 0.873 RESID 66 (E): CA 53.100 53.100 56.165 -3.065 RESID 66 (E): H 7.790 7.790 7.756 0.034 RESID 69 (Y): N 120.020 120.020 116.670 3.350 RESID 69 (Y): HA 4.410 4.410 4.192 0.218 RESID 69 (Y): CA 60.970 60.970 57.146 3.824 RESID 69 (Y): H 6.480 6.480 7.523 -1.043 RESID 71 (V): N 115.000 115.000 117.004 -2.004 RESID 71 (V): H 7.640 7.640 7.509 0.131 RESID 72 (A): N 122.000 122.000 123.644 -1.644 RESID 72 (A): CB 20.110 20.110 17.944 2.166 RESID 72 (A): H 6.890 6.890 8.005 -1.115 RESID 73 (D): N 116.020 116.020 118.087 -2.067 RESID 73 (D): H 8.610 8.610 7.598 1.012 RESID 74 (I): N 120.950 120.950 121.269 -0.319 RESID 74 (I): H 7.060 7.060 7.384 -0.324 RESID 75 (L): N 119.760 119.760 119.374 0.386 RESID 75 (L): H 7.460 7.460 8.715 -1.255 RESID 76 (A): N 121.160 121.160 119.704 1.456 RESID 76 (A): H 8.910 8.910 8.123 0.787 RESID 77 (E): N 120.340 120.340 117.612 2.728 RESID 77 (E): H 7.800 7.800 8.009 -0.209 RESID 78 (R): N 116.210 116.210 115.275 0.935 RESID 78 (R): H 7.740 7.740 7.390 0.350 RESID 79 (N): N 116.230 116.230 119.082 -2.852 RESID 79 (N): H 8.030 8.030 8.358 -0.328 RESID 80 (V): N 121.200 121.200 115.626 5.574 RESID 80 (V): H 8.200 8.200 7.395 0.805 RESID 82 (F): N 113.440 113.440 119.212 -5.772 RESID 82 (F): HA 5.690 5.690 4.978 0.712 RESID 82 (F): CA 55.480 55.480 55.214 0.266 RESID 82 (F): CB 43.610 43.610 40.226 3.384 RESID 82 (F): H 7.310 7.310 7.917 -0.607 RESID 83 (I): N 115.230 115.230 118.849 -3.619 RESID 83 (I): HA 4.260 4.260 3.732 0.528 RESID 83 (I): CA 59.690 59.690 61.443 -1.753 RESID 83 (I): H 7.880 7.880 7.503 0.377 RESID 84 (F): N 122.680 122.680 122.846 -0.166 RESID 84 (F): HA 6.190 6.190 4.922 1.268 RESID 84 (F): CA 55.470 55.470 56.885 -1.415 RESID 84 (F): H 8.360 8.360 7.981 0.379 RESID 85 (A): N 123.760 123.760 122.370 1.390 RESID 85 (A): HA 5.540 5.540 5.372 0.168 RESID 85 (A): CA 50.940 50.940 51.503 -0.563 RESID 85 (A): H 8.570 8.570 7.765 0.805 RESID 86 (T): N 114.260 114.260 113.814 0.446 RESID 86 (T): HA 4.290 4.290 4.349 -0.059 RESID 86 (T): CA 56.720 56.720 61.326 -4.606 RESID 86 (T): CB 69.610 69.610 69.049 0.561 RESID 86 (T): H 8.640 8.640 8.468 0.172 RESID 87 (G): N 112.830 112.830 110.057 2.773 RESID 87 (G): H 8.590 8.590 8.542 0.048 RESID 89 (G): N 111.750 111.750 110.521 1.229 RESID 89 (G): H 8.300 8.300 7.160 1.140 RESID 90 (S): CA 57.970 57.970 61.025 -3.055 RESID 90 (S): H 4.990 4.990 8.675 -3.685 RESID 91 (K): N 122.950 122.950 118.846 4.104 RESID 91 (K): H 8.180 8.180 8.170 0.010 RESID 92 (G): N 109.390 109.390 106.991 2.399 RESID 92 (G): H 8.320 8.320 8.468 -0.148 RESID 93 (L): N 121.760 121.760 123.332 -1.572 RESID 93 (L): CB 42.970 42.970 42.859 0.111 RESID 93 (L): H 7.910 7.910 7.938 -0.028 RESID 94 (D): N 122.710 122.710 122.353 0.357 RESID 94 (D): H 7.650 7.650 8.125 -0.475 RESID 95 (T): N 117.650 117.650 112.483 5.167 RESID 95 (T): H 8.210 8.210 8.043 0.167 RESID 96 (R): N 122.360 122.360 119.228 3.132 RESID 96 (R): H 8.700 8.700 8.887 -0.187 RESID 97 (Y): N 117.080 117.080 118.512 -1.432 RESID 97 (Y): CB 39.220 39.220 39.319 -0.098 RESID 97 (Y): H 8.000 8.000 7.688 0.312 RESID 98 (S): N 114.730 114.730 108.867 5.863 RESID 98 (S): H 7.580 7.580 8.688 -1.108 RESID 99 (N): N 117.230 117.230 114.930 2.300 RESID 99 (N): H 8.600 8.600 8.790 -0.190 RESID 100 (I): N 124.250 124.250 110.206 14.044 RESID 100 (I): H 7.520 7.520 8.033 -0.513 RESID 102 (L): N 121.060 121.060 119.388 1.672 RESID 102 (L): H 7.870 7.870 7.822 0.048 RESID 103 (L): N 126.970 126.970 119.503 7.467 RESID 103 (L): HA 4.620 4.620 4.755 -0.135 RESID 103 (L): CA 54.690 54.690 54.704 -0.014 RESID 103 (L): H 9.080 9.080 8.102 0.978 RESID 104 (T): N 118.430 118.430 113.463 4.967 RESID 104 (T): HA 4.760 4.760 4.398 0.362 RESID 104 (T): CA 63.440 63.440 60.405 3.035 RESID 104 (T): H 8.430 8.430 8.209 0.221 RESID 105 (K): N 122.030 122.030 119.937 2.093 RESID 105 (K): HA 4.290 4.290 4.123 0.167 RESID 105 (K): CA 54.690 54.690 56.998 -2.308 RESID 105 (K): H 8.170 8.170 8.385 -0.215 RESID 107 (F): N 118.490 118.490 116.039 2.451 RESID 107 (F): H 7.470 7.470 8.114 -0.644 RESID 109 (D): N 124.810 124.810 117.094 7.716 RESID 109 (D): HA 4.710 4.710 4.996 -0.286 RESID 109 (D): H 9.130 9.130 8.777 0.353 RESID 110 (S): HA 4.270 4.270 4.275 -0.005 RESID 110 (S): CA 59.690 59.690 61.531 -1.841 RESID 111 (E): N 123.780 123.780 119.898 3.882 RESID 111 (E): HA 4.060 4.060 4.068 -0.008 RESID 111 (E): CA 58.440 58.440 59.543 -1.103 RESID 111 (E): H 7.410 7.410 8.742 -1.332 RESID 112 (L): N 120.180 120.180 117.770 2.410 RESID 112 (L): HA 3.900 3.900 3.890 0.010 RESID 112 (L): CA 58.440 58.440 57.584 0.856 RESID 112 (L): H 7.670 7.670 7.880 -0.210 RESID 113 (E): N 118.380 118.380 119.686 -1.306 RESID 113 (E): HA 3.730 3.730 3.847 -0.117 RESID 113 (E): CA 60.940 60.940 59.634 1.306 RESID 113 (E): H 8.530 8.530 8.319 0.211 RESID 114 (A): N 117.790 117.790 120.793 -3.003 RESID 114 (A): HA 4.140 4.140 4.080 0.060 RESID 114 (A): CA 55.540 55.540 55.128 0.412 RESID 114 (A): CB 18.440 18.440 18.897 -0.457 RESID 114 (A): H 7.480 7.480 8.248 -0.768 RESID 115 (V): N 116.000 116.000 115.246 0.754 RESID 115 (V): HA 4.030 4.030 4.136 -0.106 RESID 115 (V): CA 65.940 65.940 63.965 1.975 RESID 115 (V): H 7.540 7.540 7.886 -0.346 RESID 116 (L): HA 4.280 4.280 4.271 0.009 RESID 116 (L): CA 57.570 57.570 57.456 0.113 RESID 117 (V): N 119.140 119.140 114.630 4.510 RESID 117 (V): H 8.200 8.200 8.528 -0.328 RESID 120 (S): N 115.730 115.730 117.024 -1.294 RESID 120 (S): H 7.780 7.780 8.015 -0.235 RESID 121 (K): N 120.870 120.870 123.643 -2.773 RESID 121 (K): H 7.540 7.540 7.954 -0.414 RESID 122 (E): N 120.160 120.160 119.971 0.189 RESID 122 (E): H 8.140 8.140 8.854 -0.714 N HA C CA CB H RESID 5 (T): 3.316 ----- ----- ----- ----- 0.132 RESID 6 (E): 3.418 ----- ----- ----- ----- -0.068 RESID 7 (R): 3.038 ----- ----- ----- ----- 0.084 RESID 8 (R): 5.831 0.203 ----- ----- ----- 0.102 RESID 9 (L): 17.958 -0.242 ----- ----- ----- 3.537 RESID 10 (R): -0.711 0.586 ----- 0.939 ----- 1.160 RESID 11 (V): 2.706 0.651 ----- ----- ----- 0.900 RESID 12 (L): -0.385 0.063 ----- ----- ----- -0.184 RESID 13 (V): 8.318 0.187 ----- ----- ----- 0.511 RESID 14 (V): 5.605 0.200 ----- ----- ----- -0.119 RESID 15 (E): 3.209 0.168 ----- ----- ----- -0.378 RESID 16 (D): 6.183 -0.005 ----- ----- ----- 0.828 RESID 17 (E): ----- -0.038 ----- -0.901 ----- ----- RESID 18 (S): 8.802 0.118 ----- ----- ----- 0.136 RESID 19 (M): -0.723 ----- ----- ----- ----- 0.705 RESID 20 (I): 2.192 ----- ----- ----- ----- -0.461 RESID 21 (A): -1.211 ----- ----- ----- -0.091 0.084 RESID 22 (M): -3.887 -0.063 ----- 0.167 ----- -0.175 RESID 23 (L): 1.642 ----- ----- ----- ----- -0.357 RESID 24 (I): 0.713 -0.333 ----- 3.054 -0.636 -0.105 RESID 25 (E): -0.672 ----- ----- ----- ----- 0.645 RESID 26 (D): 3.029 ----- ----- ----- ----- 1.124 RESID 27 (T): -0.017 0.207 ----- 2.999 ----- 0.650 RESID 28 (L): -3.047 -0.266 ----- 0.281 ----- -0.337 RESID 29 (C): 0.419 ----- ----- ----- ----- 0.338 RESID 30 (E): 2.425 0.014 ----- 1.213 ----- 0.456 RESID 31 (L): -0.830 ----- ----- ----- ----- 0.186 RESID 32 (G): 0.279 ----- ----- ----- ----- -0.768 RESID 33 (H): 1.411 0.961 ----- -1.211 3.338 0.175 RESID 34 (E): -3.431 ----- ----- ----- ----- 0.723 RESID 35 (V): 7.244 0.498 ----- ----- ----- 0.630 RESID 36 (A): 3.902 -0.280 ----- ----- 3.983 0.876 RESID 37 (A): -5.880 ----- ----- ----- ----- -0.424 RESID 38 (T): 0.582 ----- ----- ----- ----- -0.193 RESID 39 (A): ----- ----- ----- ----- 3.751 ----- RESID 40 (S): -3.052 -0.092 ----- -1.010 ----- 0.407 RESID 41 (R): -9.977 ----- ----- ----- 1.804 -0.856 RESID 42 (M): -1.794 0.462 ----- ----- ----- 0.409 RESID 43 (Q): -3.029 ----- ----- ----- ----- 0.334 RESID 44 (E): -2.135 ----- ----- ----- -2.553 -1.427 RESID 45 (A): -0.785 -0.293 ----- 0.671 2.549 -0.143 RESID 46 (L): -1.382 ----- ----- ----- ----- 0.821 RESID 47 (D): 0.388 ----- ----- ----- ----- -0.421 RESID 48 (I): 5.436 ----- ----- ----- ----- 0.770 RESID 49 (A): 0.062 -0.029 ----- 1.913 -1.120 0.775 RESID 50 (R): -6.449 ----- ----- ----- -3.433 -0.493 RESID 51 (K): -2.972 ----- ----- ----- ----- 0.023 RESID 52 (G): 0.688 ----- ----- ----- ----- 0.757 RESID 53 (Q): 0.447 ----- ----- ----- ----- -0.311 RESID 54 (F): -0.020 ----- ----- ----- ----- -0.906 RESID 55 (D): -1.674 ----- ----- ----- ----- 0.742 RESID 56 (I): -7.136 0.738 ----- -0.651 ----- 0.039 RESID 57 (A): -3.491 -0.056 ----- -0.503 ----- -0.364 RESID 59 (I): -5.283 0.708 ----- -2.636 ----- 1.223 RESID 60 (D): 5.566 0.616 ----- 0.624 ----- 1.102 RESID 61 (V): 3.993 -0.011 ----- 0.924 -0.313 0.027 RESID 63 (L): 1.456 -0.176 ----- -0.865 ----- 1.397 RESID 64 (D): 7.697 -0.051 ----- 0.553 0.173 0.862 RESID 65 (G): 30.032 ----- ----- ----- ----- 0.509 RESID 66 (E): 0.304 0.873 ----- -3.065 ----- 0.034 RESID 69 (Y): 3.350 0.218 ----- 3.824 ----- -1.043 RESID 71 (V): -2.004 ----- ----- ----- ----- 0.131 RESID 72 (A): -1.644 ----- ----- ----- 2.166 -1.115 RESID 73 (D): -2.067 ----- ----- ----- ----- 1.012 RESID 74 (I): -0.319 ----- ----- ----- ----- -0.324 RESID 75 (L): 0.386 ----- ----- ----- ----- -1.255 RESID 76 (A): 1.456 ----- ----- ----- ----- 0.787 RESID 77 (E): 2.728 ----- ----- ----- ----- -0.209 RESID 78 (R): 0.935 ----- ----- ----- ----- 0.350 RESID 79 (N): -2.852 ----- ----- ----- ----- -0.328 RESID 80 (V): 5.574 ----- ----- ----- ----- 0.805 RESID 82 (F): -5.772 0.712 ----- 0.266 3.384 -0.607 RESID 83 (I): -3.619 0.528 ----- -1.753 ----- 0.377 RESID 84 (F): -0.166 1.268 ----- -1.415 ----- 0.379 RESID 85 (A): 1.390 0.168 ----- -0.563 ----- 0.805 RESID 86 (T): 0.446 -0.059 ----- -4.606 0.561 0.172 RESID 87 (G): 2.773 ----- ----- ----- ----- 0.048 RESID 89 (G): 1.229 ----- ----- ----- ----- 1.140 RESID 90 (S): ----- ----- ----- -3.055 ----- -3.685 RESID 91 (K): 4.104 ----- ----- ----- ----- 0.010 RESID 92 (G): 2.399 ----- ----- ----- ----- -0.148 RESID 93 (L): -1.572 ----- ----- ----- 0.111 -0.028 RESID 94 (D): 0.357 ----- ----- ----- ----- -0.475 RESID 95 (T): 5.167 ----- ----- ----- ----- 0.167 RESID 96 (R): 3.132 ----- ----- ----- ----- -0.187 RESID 97 (Y): -1.432 ----- ----- ----- -0.098 0.312 RESID 98 (S): 5.863 ----- ----- ----- ----- -1.108 RESID 99 (N): 2.300 ----- ----- ----- ----- -0.190 RESID 100 (I): 14.044 ----- ----- ----- ----- -0.513 RESID 102 (L): 1.672 ----- ----- ----- ----- 0.048 RESID 103 (L): 7.467 -0.135 ----- -0.014 ----- 0.978 RESID 104 (T): 4.967 0.362 ----- 3.035 ----- 0.221 RESID 105 (K): 2.093 0.167 ----- -2.308 ----- -0.215 RESID 107 (F): 2.451 ----- ----- ----- ----- -0.644 RESID 109 (D): 7.716 -0.286 ----- ----- ----- 0.353 RESID 110 (S): ----- -0.005 ----- -1.841 ----- ----- RESID 111 (E): 3.882 -0.008 ----- -1.103 ----- -1.332 RESID 112 (L): 2.410 0.010 ----- 0.856 ----- -0.210 RESID 113 (E): -1.306 -0.117 ----- 1.306 ----- 0.211 RESID 114 (A): -3.003 0.060 ----- 0.412 -0.457 -0.768 RESID 115 (V): 0.754 -0.106 ----- 1.975 ----- -0.346 RESID 116 (L): ----- 0.009 ----- 0.113 ----- ----- RESID 117 (V): 4.510 ----- ----- ----- ----- -0.328 RESID 120 (S): -1.294 ----- ----- ----- ----- -0.235 RESID 121 (K): -2.773 ----- ----- ----- ----- -0.414 RESID 122 (E): 0.189 ----- ----- ----- ----- -0.714 DATA CS_STAT_INFO N RMS: 5.197 ppm Count: 102 Average Difference: -1.439 +/- 5.019 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 50 Average Difference: -0.170 +/- 0.367 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: 1.855 ppm Count: 36 Average Difference: 0.066 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 2.206 ppm Count: 18 Average Difference: -0.729 +/- 2.143 ppm DATA CS_STAT_INFO HN RMS: 0.795 ppm Count: 103 Average Difference: -0.071 +/- 0.795 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 119.016 2.504 RESID 4 (M): H 8.450 8.450 7.978 0.472 RESID 5 (T): N 115.270 115.270 113.203 2.067 RESID 5 (T): H 8.090 8.090 7.751 0.339 RESID 6 (E): N 123.580 123.580 118.827 4.753 RESID 6 (E): H 8.430 8.430 8.589 -0.159 RESID 7 (R): N 120.850 120.850 120.259 0.591 RESID 7 (R): H 8.030 8.030 8.164 -0.134 RESID 8 (R): N 125.410 125.410 119.025 6.385 RESID 8 (R): HA 4.370 4.370 4.360 0.010 RESID 8 (R): H 8.310 8.310 8.028 0.282 RESID 9 (L): N 130.330 130.330 119.546 10.784 RESID 9 (L): HA 4.610 4.610 4.093 0.517 RESID 9 (L): H 11.100 11.100 7.328 3.772 RESID 10 (R): N 121.420 121.420 115.510 5.910 RESID 10 (R): HA 5.010 5.010 4.256 0.754 RESID 10 (R): CA 55.940 55.940 54.107 1.833 RESID 10 (R): H 9.620 9.620 8.854 0.765 RESID 11 (V): N 125.110 125.110 117.565 7.545 RESID 11 (V): HA 4.970 4.970 4.671 0.299 RESID 11 (V): H 9.210 9.210 8.427 0.783 RESID 12 (L): N 130.050 130.050 127.698 2.352 RESID 12 (L): HA 4.780 4.780 4.787 -0.007 RESID 12 (L): H 8.260 8.260 9.436 -1.176 RESID 13 (V): N 128.060 128.060 120.833 7.227 RESID 13 (V): HA 4.610 4.610 4.543 0.067 RESID 13 (V): H 8.330 8.330 7.908 0.422 RESID 14 (V): N 128.470 128.470 117.815 10.655 RESID 14 (V): HA 4.700 4.700 4.853 -0.153 RESID 14 (V): H 8.840 8.840 8.946 -0.106 RESID 15 (E): N 124.840 124.840 125.146 -0.306 RESID 15 (E): HA 4.620 4.620 4.647 -0.027 RESID 15 (E): H 7.950 7.950 8.426 -0.476 RESID 16 (D): N 125.840 125.840 120.124 5.716 RESID 16 (D): HA 4.540 4.540 4.196 0.344 RESID 16 (D): H 9.360 9.360 8.843 0.517 RESID 17 (E): HA 4.290 4.290 4.454 -0.164 RESID 17 (E): CA 55.540 55.540 55.345 0.195 RESID 18 (S): N 124.990 124.990 115.751 9.239 RESID 18 (S): HA 4.610 4.610 4.496 0.114 RESID 18 (S): H 8.820 8.820 8.871 -0.051 RESID 19 (M): N 119.940 119.940 121.320 -1.380 RESID 19 (M): H 9.030 9.030 8.282 0.748 RESID 20 (I): N 118.700 118.700 117.429 1.271 RESID 20 (I): H 7.200 7.200 7.780 -0.580 RESID 21 (A): N 123.500 123.500 124.798 -1.298 RESID 21 (A): CB 18.860 18.860 18.738 0.122 RESID 21 (A): H 8.370 8.370 8.644 -0.274 RESID 22 (M): N 115.790 115.790 119.429 -3.639 RESID 22 (M): HA 4.160 4.160 4.233 -0.073 RESID 22 (M): CA 58.440 58.440 58.203 0.237 RESID 22 (M): H 8.090 8.090 8.147 -0.057 RESID 23 (L): N 120.400 120.400 119.829 0.571 RESID 23 (L): H 7.490 7.490 7.688 -0.198 RESID 24 (I): N 120.840 120.840 121.036 -0.196 RESID 24 (I): HA 3.520 3.520 4.122 -0.602 RESID 24 (I): CA 67.190 67.190 63.148 4.042 RESID 24 (I): CB 38.440 38.440 39.516 -1.076 RESID 24 (I): H 8.630 8.630 8.714 -0.084 RESID 25 (E): N 119.380 119.380 119.161 0.219 RESID 25 (E): H 8.550 8.550 7.794 0.756 RESID 26 (D): N 119.700 119.700 117.658 2.042 RESID 26 (D): H 8.890 8.890 7.794 1.096 RESID 27 (T): N 117.460 117.460 115.898 1.562 RESID 27 (T): HA 4.270 4.270 4.005 0.265 RESID 27 (T): CA 68.890 68.890 65.816 3.074 RESID 27 (T): H 8.100 8.100 7.508 0.592 RESID 28 (L): N 120.440 120.440 122.984 -2.544 RESID 28 (L): HA 3.920 3.920 4.289 -0.369 RESID 28 (L): CA 58.440 58.440 57.384 1.056 RESID 28 (L): H 8.610 8.610 7.841 0.769 RESID 29 (C): N 116.920 116.920 118.025 -1.105 RESID 29 (C): H 8.180 8.180 7.747 0.433 RESID 30 (E): N 122.820 122.820 120.148 2.672 RESID 30 (E): HA 4.160 4.160 4.217 -0.057 RESID 30 (E): CA 59.690 59.690 58.207 1.483 RESID 30 (E): H 8.060 8.060 7.728 0.332 RESID 31 (L): N 116.980 116.980 118.268 -1.288 RESID 31 (L): H 7.660 7.660 7.578 0.082 RESID 32 (G): N 105.410 105.410 106.124 -0.714 RESID 32 (G): H 7.600 7.600 8.213 -0.613 RESID 33 (H): N 119.380 119.380 118.212 1.168 RESID 33 (H): HA 5.130 5.130 4.546 0.584 RESID 33 (H): CA 56.350 56.350 58.191 -1.841 RESID 33 (H): CB 33.470 33.470 30.479 2.991 RESID 33 (H): H 7.780 7.780 7.773 0.007 RESID 34 (E): N 117.930 117.930 116.704 1.226 RESID 34 (E): H 8.870 8.870 8.175 0.695 RESID 35 (V): N 125.860 125.860 115.548 10.312 RESID 35 (V): HA 4.710 4.710 4.657 0.053 RESID 35 (V): H 8.870 8.870 7.851 1.019 RESID 36 (A): N 132.950 132.950 118.956 13.994 RESID 36 (A): HA 4.200 4.200 4.833 -0.633 RESID 36 (A): CB 23.860 23.860 21.283 2.577 RESID 36 (A): H 9.110 9.110 7.973 1.137 RESID 37 (A): N 115.420 115.420 124.279 -8.859 RESID 37 (A): H 7.480 7.480 8.133 -0.653 RESID 38 (T): N 112.980 112.980 113.424 -0.444 RESID 38 (T): H 8.170 8.170 8.124 0.046 RESID 39 (A): CB 22.610 22.610 18.873 3.737 RESID 40 (S): N 113.630 113.630 116.710 -3.080 RESID 40 (S): HA 4.450 4.450 4.324 0.126 RESID 40 (S): CA 57.480 57.480 58.397 -0.917 RESID 40 (S): H 8.980 8.980 8.450 0.530 RESID 41 (R): N 117.890 117.890 127.265 -9.375 RESID 41 (R): CB 34.110 34.110 32.457 1.653 RESID 41 (R): H 7.340 7.340 7.951 -0.611 RESID 42 (M): N 123.460 123.460 124.340 -0.880 RESID 42 (M): HA 4.040 4.040 3.853 0.187 RESID 42 (M): H 9.340 9.340 8.964 0.376 RESID 43 (Q): N 117.010 117.010 118.199 -1.189 RESID 43 (Q): H 8.940 8.940 8.416 0.524 RESID 44 (E): N 117.430 117.430 119.560 -2.130 RESID 44 (E): CB 26.690 26.690 29.403 -2.713 RESID 44 (E): H 7.160 7.160 8.033 -0.873 RESID 45 (A): N 121.060 121.060 123.763 -2.703 RESID 45 (A): HA 3.680 3.680 3.983 -0.303 RESID 45 (A): CA 55.940 55.940 55.365 0.575 RESID 45 (A): CB 20.940 20.940 18.253 2.687 RESID 45 (A): H 8.220 8.220 8.414 -0.194 RESID 46 (L): N 116.750 116.750 118.069 -1.319 RESID 46 (L): H 8.350 8.350 7.694 0.656 RESID 47 (D): N 117.760 117.760 119.315 -1.555 RESID 47 (D): H 7.400 7.400 7.544 -0.144 RESID 48 (I): N 118.660 118.660 116.788 1.872 RESID 48 (I): H 8.220 8.220 8.164 0.056 RESID 49 (A): N 123.150 123.150 122.832 0.318 RESID 49 (A): HA 4.040 4.040 3.965 0.075 RESID 49 (A): CA 55.940 55.940 53.728 2.212 RESID 49 (A): CB 18.120 18.120 19.074 -0.954 RESID 49 (A): H 8.610 8.610 6.868 1.742 RESID 50 (R): N 113.110 113.110 117.996 -4.886 RESID 50 (R): CB 26.570 26.570 30.267 -3.697 RESID 50 (R): H 7.440 7.440 8.090 -0.650 RESID 51 (K): N 114.910 114.910 118.612 -3.702 RESID 51 (K): H 7.550 7.550 8.155 -0.605 RESID 52 (G): N 108.150 108.150 107.015 1.135 RESID 52 (G): H 8.920 8.920 8.116 0.804 RESID 53 (Q): N 120.450 120.450 123.253 -2.803 RESID 53 (Q): H 8.320 8.320 8.487 -0.167 RESID 54 (F): N 119.090 119.090 117.730 1.360 RESID 54 (F): H 7.180 7.180 8.094 -0.914 RESID 55 (D): N 117.290 117.290 118.559 -1.269 RESID 55 (D): H 9.330 9.330 7.759 1.571 RESID 56 (I): N 109.550 109.550 121.364 -11.814 RESID 56 (I): HA 5.220 5.220 4.338 0.882 RESID 56 (I): CA 59.690 59.690 59.842 -0.152 RESID 56 (I): H 7.690 7.690 8.113 -0.423 RESID 57 (A): N 122.390 122.390 126.679 -4.289 RESID 57 (A): HA 5.480 5.480 5.604 -0.124 RESID 57 (A): CA 50.940 50.940 50.657 0.283 RESID 57 (A): H 8.000 8.000 8.399 -0.399 RESID 59 (I): N 122.950 122.950 128.015 -5.065 RESID 59 (I): HA 4.990 4.990 4.505 0.485 RESID 59 (I): CA 57.190 57.190 57.882 -0.692 RESID 59 (I): H 8.930 8.930 7.402 1.528 RESID 60 (D): N 127.320 127.320 125.357 1.963 RESID 60 (D): HA 5.100 5.100 4.617 0.483 RESID 60 (D): CA 55.100 55.100 52.239 2.861 RESID 60 (D): H 8.360 8.360 7.556 0.804 RESID 61 (V): N 121.040 121.040 118.525 2.515 RESID 61 (V): HA 3.700 3.700 3.800 -0.100 RESID 61 (V): CA 64.630 64.630 63.076 1.554 RESID 61 (V): CB 31.590 31.590 31.694 -0.104 RESID 61 (V): H 8.540 8.540 8.505 0.035 RESID 63 (L): N 121.830 121.830 117.849 3.981 RESID 63 (L): HA 4.400 4.400 4.736 -0.336 RESID 63 (L): CA 52.810 52.810 53.776 -0.966 RESID 63 (L): H 8.960 8.960 7.307 1.653 RESID 64 (D): N 128.450 128.450 119.106 9.344 RESID 64 (D): HA 4.290 4.290 4.381 -0.091 RESID 64 (D): CA 55.940 55.940 56.126 -0.186 RESID 64 (D): CB 40.390 40.390 40.170 0.220 RESID 64 (D): H 9.840 9.840 9.121 0.719 RESID 65 (G): N 133.580 133.580 102.847 30.733 RESID 65 (G): H 8.400 8.400 7.774 0.625 RESID 66 (E): N 121.110 121.110 119.602 1.508 RESID 66 (E): HA 4.920 4.920 3.966 0.954 RESID 66 (E): CA 53.100 53.100 56.474 -3.374 RESID 66 (E): H 7.790 7.790 7.994 -0.204 RESID 69 (Y): N 120.020 120.020 115.644 4.376 RESID 69 (Y): HA 4.410 4.410 4.185 0.225 RESID 69 (Y): CA 60.970 60.970 56.642 4.328 RESID 69 (Y): H 6.480 6.480 7.867 -1.387 RESID 71 (V): N 115.000 115.000 117.443 -2.443 RESID 71 (V): H 7.640 7.640 7.544 0.096 RESID 72 (A): N 122.000 122.000 123.064 -1.064 RESID 72 (A): CB 20.110 20.110 18.491 1.619 RESID 72 (A): H 6.890 6.890 7.623 -0.733 RESID 73 (D): N 116.020 116.020 118.600 -2.580 RESID 73 (D): H 8.610 8.610 7.569 1.041 RESID 74 (I): N 120.950 120.950 119.890 1.060 RESID 74 (I): H 7.060 7.060 7.311 -0.251 RESID 75 (L): N 119.760 119.760 120.106 -0.346 RESID 75 (L): H 7.460 7.460 8.074 -0.614 RESID 76 (A): N 121.160 121.160 120.066 1.094 RESID 76 (A): H 8.910 8.910 7.773 1.137 RESID 77 (E): N 120.340 120.340 120.127 0.213 RESID 77 (E): H 7.800 7.800 8.240 -0.440 RESID 78 (R): N 116.210 116.210 117.010 -0.800 RESID 78 (R): H 7.740 7.740 8.073 -0.333 RESID 79 (N): N 116.230 116.230 117.226 -0.996 RESID 79 (N): H 8.030 8.030 7.500 0.530 RESID 80 (V): N 121.200 121.200 119.481 1.719 RESID 80 (V): H 8.200 8.200 7.235 0.965 RESID 82 (F): N 113.440 113.440 119.395 -5.955 RESID 82 (F): HA 5.690 5.690 4.798 0.892 RESID 82 (F): CA 55.480 55.480 55.663 -0.183 RESID 82 (F): CB 43.610 43.610 40.589 3.022 RESID 82 (F): H 7.310 7.310 7.918 -0.608 RESID 83 (I): N 115.230 115.230 117.569 -2.339 RESID 83 (I): HA 4.260 4.260 3.835 0.425 RESID 83 (I): CA 59.690 59.690 60.929 -1.239 RESID 83 (I): H 7.880 7.880 7.784 0.096 RESID 84 (F): N 122.680 122.680 122.076 0.604 RESID 84 (F): HA 6.190 6.190 5.073 1.117 RESID 84 (F): CA 55.470 55.470 56.269 -0.799 RESID 84 (F): H 8.360 8.360 7.888 0.472 RESID 85 (A): N 123.760 123.760 123.602 0.158 RESID 85 (A): HA 5.540 5.540 4.780 0.759 RESID 85 (A): CA 50.940 50.940 52.224 -1.284 RESID 85 (A): H 8.570 8.570 7.917 0.653 RESID 86 (T): N 114.260 114.260 115.452 -1.192 RESID 86 (T): HA 4.290 4.290 4.663 -0.373 RESID 86 (T): CA 56.720 56.720 60.630 -3.909 RESID 86 (T): CB 69.610 69.610 71.240 -1.630 RESID 86 (T): H 8.640 8.640 8.125 0.515 RESID 87 (G): N 112.830 112.830 109.761 3.069 RESID 87 (G): H 8.590 8.590 8.698 -0.108 RESID 89 (G): N 111.750 111.750 111.379 0.371 RESID 89 (G): H 8.300 8.300 7.875 0.425 RESID 90 (S): CA 57.970 57.970 58.856 -0.886 RESID 90 (S): H 4.990 4.990 8.042 -3.052 RESID 91 (K): N 122.950 122.950 127.207 -4.257 RESID 91 (K): H 8.180 8.180 8.337 -0.157 RESID 92 (G): N 109.390 109.390 107.694 1.696 RESID 92 (G): H 8.320 8.320 7.901 0.419 RESID 93 (L): N 121.760 121.760 121.211 0.549 RESID 93 (L): CB 42.970 42.970 41.482 1.488 RESID 93 (L): H 7.910 7.910 7.560 0.350 RESID 94 (D): N 122.710 122.710 120.135 2.575 RESID 94 (D): H 7.650 7.650 8.503 -0.853 RESID 95 (T): N 117.650 117.650 113.202 4.448 RESID 95 (T): H 8.210 8.210 8.321 -0.111 RESID 96 (R): N 122.360 122.360 120.503 1.857 RESID 96 (R): H 8.700 8.700 8.844 -0.144 RESID 97 (Y): N 117.080 117.080 117.264 -0.184 RESID 97 (Y): CB 39.220 39.220 38.702 0.518 RESID 97 (Y): H 8.000 8.000 8.285 -0.285 RESID 98 (S): N 114.730 114.730 110.194 4.536 RESID 98 (S): H 7.580 7.580 8.127 -0.547 RESID 99 (N): N 117.230 117.230 116.860 0.370 RESID 99 (N): H 8.600 8.600 8.522 0.078 RESID 100 (I): N 124.250 124.250 112.863 11.387 RESID 100 (I): H 7.520 7.520 7.930 -0.410 RESID 102 (L): N 121.060 121.060 119.120 1.940 RESID 102 (L): H 7.870 7.870 7.178 0.692 RESID 103 (L): N 126.970 126.970 120.847 6.123 RESID 103 (L): HA 4.620 4.620 4.631 -0.011 RESID 103 (L): CA 54.690 54.690 54.293 0.397 RESID 103 (L): H 9.080 9.080 7.853 1.227 RESID 104 (T): N 118.430 118.430 113.905 4.525 RESID 104 (T): HA 4.760 4.760 4.477 0.283 RESID 104 (T): CA 63.440 63.440 61.681 1.760 RESID 104 (T): H 8.430 8.430 8.281 0.149 RESID 105 (K): N 122.030 122.030 119.978 2.052 RESID 105 (K): HA 4.290 4.290 4.301 -0.011 RESID 105 (K): CA 54.690 54.690 57.259 -2.569 RESID 105 (K): H 8.170 8.170 7.808 0.362 RESID 107 (F): N 118.490 118.490 113.662 4.828 RESID 107 (F): H 7.470 7.470 8.183 -0.713 RESID 109 (D): N 124.810 124.810 113.326 11.484 RESID 109 (D): HA 4.710 4.710 4.787 -0.077 RESID 109 (D): H 9.130 9.130 8.300 0.830 RESID 110 (S): HA 4.270 4.270 4.387 -0.117 RESID 110 (S): CA 59.690 59.690 60.516 -0.826 RESID 111 (E): N 123.780 123.780 120.908 2.872 RESID 111 (E): HA 4.060 4.060 3.846 0.214 RESID 111 (E): CA 58.440 58.440 59.364 -0.923 RESID 111 (E): H 7.410 7.410 8.434 -1.024 RESID 112 (L): N 120.180 120.180 117.087 3.093 RESID 112 (L): HA 3.900 3.900 3.902 -0.002 RESID 112 (L): CA 58.440 58.440 58.291 0.149 RESID 112 (L): H 7.670 7.670 7.542 0.128 RESID 113 (E): N 118.380 118.380 120.315 -1.935 RESID 113 (E): HA 3.730 3.730 3.833 -0.103 RESID 113 (E): CA 60.940 60.940 59.804 1.136 RESID 113 (E): H 8.530 8.530 7.899 0.631 RESID 114 (A): N 117.790 117.790 119.269 -1.479 RESID 114 (A): HA 4.140 4.140 3.996 0.144 RESID 114 (A): CA 55.540 55.540 55.103 0.437 RESID 114 (A): CB 18.440 18.440 18.616 -0.175 RESID 114 (A): H 7.480 7.480 7.740 -0.260 RESID 115 (V): N 116.000 116.000 115.331 0.669 RESID 115 (V): HA 4.030 4.030 4.136 -0.106 RESID 115 (V): CA 65.940 65.940 63.650 2.290 RESID 115 (V): H 7.540 7.540 7.748 -0.208 RESID 116 (L): HA 4.280 4.280 4.643 -0.363 RESID 116 (L): CA 57.570 57.570 56.770 0.800 RESID 117 (V): N 119.140 119.140 119.326 -0.186 RESID 117 (V): H 8.200 8.200 8.364 -0.164 RESID 120 (S): N 115.730 115.730 118.287 -2.557 RESID 120 (S): H 7.780 7.780 8.177 -0.397 RESID 121 (K): N 120.870 120.870 119.770 1.100 RESID 121 (K): H 7.540 7.540 8.164 -0.624 RESID 122 (E): N 120.160 120.160 121.358 -1.198 RESID 122 (E): H 8.140 8.140 8.777 -0.637 N HA C CA CB H RESID 5 (T): 2.067 ----- ----- ----- ----- 0.339 RESID 6 (E): 4.753 ----- ----- ----- ----- -0.159 RESID 7 (R): 0.591 ----- ----- ----- ----- -0.134 RESID 8 (R): 6.385 0.010 ----- ----- ----- 0.282 RESID 9 (L): 10.784 0.517 ----- ----- ----- 3.772 RESID 10 (R): 5.910 0.754 ----- 1.833 ----- 0.765 RESID 11 (V): 7.545 0.299 ----- ----- ----- 0.783 RESID 12 (L): 2.352 -0.007 ----- ----- ----- -1.176 RESID 13 (V): 7.227 0.067 ----- ----- ----- 0.422 RESID 14 (V): 10.655 -0.153 ----- ----- ----- -0.106 RESID 15 (E): -0.306 -0.027 ----- ----- ----- -0.476 RESID 16 (D): 5.716 0.344 ----- ----- ----- 0.517 RESID 17 (E): ----- -0.164 ----- 0.195 ----- ----- RESID 18 (S): 9.239 0.114 ----- ----- ----- -0.051 RESID 19 (M): -1.380 ----- ----- ----- ----- 0.748 RESID 20 (I): 1.271 ----- ----- ----- ----- -0.580 RESID 21 (A): -1.298 ----- ----- ----- 0.122 -0.274 RESID 22 (M): -3.639 -0.073 ----- 0.237 ----- -0.057 RESID 23 (L): 0.571 ----- ----- ----- ----- -0.198 RESID 24 (I): -0.196 -0.602 ----- 4.042 -1.076 -0.084 RESID 25 (E): 0.219 ----- ----- ----- ----- 0.756 RESID 26 (D): 2.042 ----- ----- ----- ----- 1.096 RESID 27 (T): 1.562 0.265 ----- 3.074 ----- 0.592 RESID 28 (L): -2.544 -0.369 ----- 1.056 ----- 0.769 RESID 29 (C): -1.105 ----- ----- ----- ----- 0.433 RESID 30 (E): 2.672 -0.057 ----- 1.483 ----- 0.332 RESID 31 (L): -1.288 ----- ----- ----- ----- 0.082 RESID 32 (G): -0.714 ----- ----- ----- ----- -0.613 RESID 33 (H): 1.168 0.584 ----- -1.841 2.991 0.007 RESID 34 (E): 1.226 ----- ----- ----- ----- 0.695 RESID 35 (V): 10.312 0.053 ----- ----- ----- 1.019 RESID 36 (A): 13.994 -0.633 ----- ----- 2.577 1.137 RESID 37 (A): -8.859 ----- ----- ----- ----- -0.653 RESID 38 (T): -0.444 ----- ----- ----- ----- 0.046 RESID 39 (A): ----- ----- ----- ----- 3.737 ----- RESID 40 (S): -3.080 0.126 ----- -0.917 ----- 0.530 RESID 41 (R): -9.375 ----- ----- ----- 1.653 -0.611 RESID 42 (M): -0.880 0.187 ----- ----- ----- 0.376 RESID 43 (Q): -1.189 ----- ----- ----- ----- 0.524 RESID 44 (E): -2.130 ----- ----- ----- -2.713 -0.873 RESID 45 (A): -2.703 -0.303 ----- 0.575 2.687 -0.194 RESID 46 (L): -1.319 ----- ----- ----- ----- 0.656 RESID 47 (D): -1.555 ----- ----- ----- ----- -0.144 RESID 48 (I): 1.872 ----- ----- ----- ----- 0.056 RESID 49 (A): 0.318 0.075 ----- 2.212 -0.954 1.742 RESID 50 (R): -4.886 ----- ----- ----- -3.697 -0.650 RESID 51 (K): -3.702 ----- ----- ----- ----- -0.605 RESID 52 (G): 1.135 ----- ----- ----- ----- 0.804 RESID 53 (Q): -2.803 ----- ----- ----- ----- -0.167 RESID 54 (F): 1.360 ----- ----- ----- ----- -0.914 RESID 55 (D): -1.269 ----- ----- ----- ----- 1.571 RESID 56 (I): -11.814 0.882 ----- -0.152 ----- -0.423 RESID 57 (A): -4.289 -0.124 ----- 0.283 ----- -0.399 RESID 59 (I): -5.065 0.485 ----- -0.692 ----- 1.528 RESID 60 (D): 1.963 0.483 ----- 2.861 ----- 0.804 RESID 61 (V): 2.515 -0.100 ----- 1.554 -0.104 0.035 RESID 63 (L): 3.981 -0.336 ----- -0.966 ----- 1.653 RESID 64 (D): 9.344 -0.091 ----- -0.186 0.220 0.719 RESID 65 (G): 30.733 ----- ----- ----- ----- 0.625 RESID 66 (E): 1.508 0.954 ----- -3.374 ----- -0.204 RESID 69 (Y): 4.376 0.225 ----- 4.328 ----- -1.387 RESID 71 (V): -2.443 ----- ----- ----- ----- 0.096 RESID 72 (A): -1.064 ----- ----- ----- 1.619 -0.733 RESID 73 (D): -2.580 ----- ----- ----- ----- 1.041 RESID 74 (I): 1.060 ----- ----- ----- ----- -0.251 RESID 75 (L): -0.346 ----- ----- ----- ----- -0.614 RESID 76 (A): 1.094 ----- ----- ----- ----- 1.137 RESID 77 (E): 0.213 ----- ----- ----- ----- -0.440 RESID 78 (R): -0.800 ----- ----- ----- ----- -0.333 RESID 79 (N): -0.996 ----- ----- ----- ----- 0.530 RESID 80 (V): 1.719 ----- ----- ----- ----- 0.965 RESID 82 (F): -5.955 0.892 ----- -0.183 3.022 -0.608 RESID 83 (I): -2.339 0.425 ----- -1.239 ----- 0.096 RESID 84 (F): 0.604 1.117 ----- -0.799 ----- 0.472 RESID 85 (A): 0.158 0.759 ----- -1.284 ----- 0.653 RESID 86 (T): -1.192 -0.373 ----- -3.909 -1.630 0.515 RESID 87 (G): 3.069 ----- ----- ----- ----- -0.108 RESID 89 (G): 0.371 ----- ----- ----- ----- 0.425 RESID 90 (S): ----- ----- ----- -0.886 ----- -3.052 RESID 91 (K): -4.257 ----- ----- ----- ----- -0.157 RESID 92 (G): 1.696 ----- ----- ----- ----- 0.419 RESID 93 (L): 0.549 ----- ----- ----- 1.488 0.350 RESID 94 (D): 2.575 ----- ----- ----- ----- -0.853 RESID 95 (T): 4.448 ----- ----- ----- ----- -0.111 RESID 96 (R): 1.857 ----- ----- ----- ----- -0.144 RESID 97 (Y): -0.184 ----- ----- ----- 0.518 -0.285 RESID 98 (S): 4.536 ----- ----- ----- ----- -0.547 RESID 99 (N): 0.370 ----- ----- ----- ----- 0.078 RESID 100 (I): 11.387 ----- ----- ----- ----- -0.410 RESID 102 (L): 1.940 ----- ----- ----- ----- 0.692 RESID 103 (L): 6.123 -0.011 ----- 0.397 ----- 1.227 RESID 104 (T): 4.525 0.283 ----- 1.760 ----- 0.149 RESID 105 (K): 2.052 -0.011 ----- -2.569 ----- 0.362 RESID 107 (F): 4.828 ----- ----- ----- ----- -0.713 RESID 109 (D): 11.484 -0.077 ----- ----- ----- 0.830 RESID 110 (S): ----- -0.117 ----- -0.826 ----- ----- RESID 111 (E): 2.872 0.214 ----- -0.923 ----- -1.024 RESID 112 (L): 3.093 -0.002 ----- 0.149 ----- 0.128 RESID 113 (E): -1.935 -0.103 ----- 1.136 ----- 0.631 RESID 114 (A): -1.479 0.144 ----- 0.437 -0.175 -0.260 RESID 115 (V): 0.669 -0.106 ----- 2.290 ----- -0.208 RESID 116 (L): ----- -0.363 ----- 0.800 ----- ----- RESID 117 (V): -0.186 ----- ----- ----- ----- -0.164 RESID 120 (S): -2.557 ----- ----- ----- ----- -0.397 RESID 121 (K): 1.100 ----- ----- ----- ----- -0.624 RESID 122 (E): -1.198 ----- ----- ----- ----- -0.637 DATA CS_STAT_INFO N RMS: 5.387 ppm Count: 102 Average Difference: -1.342 +/- 5.242 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 50 Average Difference: -0.129 +/- 0.395 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: 1.848 ppm Count: 36 Average Difference: -0.277 +/- 1.853 ppm DATA CS_STAT_INFO CB RMS: 2.103 ppm Count: 18 Average Difference: -0.571 +/- 2.082 ppm DATA CS_STAT_INFO HN RMS: 0.812 ppm Count: 103 Average Difference: -0.133 +/- 0.805 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.749 2.771 RESID 4 (M): H 8.450 8.450 8.320 0.130 RESID 5 (T): N 115.270 115.270 113.173 2.097 RESID 5 (T): H 8.090 8.090 7.992 0.098 RESID 6 (E): N 123.580 123.580 121.638 1.942 RESID 6 (E): H 8.430 8.430 8.555 -0.125 RESID 7 (R): N 120.850 120.850 121.592 -0.742 RESID 7 (R): H 8.030 8.030 8.688 -0.658 RESID 8 (R): N 125.410 125.410 117.556 7.854 RESID 8 (R): HA 4.370 4.370 4.365 0.005 RESID 8 (R): H 8.310 8.310 8.092 0.218 RESID 9 (L): N 130.330 130.330 118.194 12.136 RESID 9 (L): HA 4.610 4.610 4.130 0.480 RESID 9 (L): H 11.100 11.100 7.387 3.713 RESID 10 (R): N 121.420 121.420 118.397 3.023 RESID 10 (R): HA 5.010 5.010 4.458 0.552 RESID 10 (R): CA 55.940 55.940 54.734 1.206 RESID 10 (R): H 9.620 9.620 8.760 0.860 RESID 11 (V): N 125.110 125.110 119.109 6.001 RESID 11 (V): HA 4.970 4.970 4.646 0.324 RESID 11 (V): H 9.210 9.210 8.548 0.662 RESID 12 (L): N 130.050 130.050 130.070 -0.020 RESID 12 (L): HA 4.780 4.780 4.589 0.191 RESID 12 (L): H 8.260 8.260 9.433 -1.173 RESID 13 (V): N 128.060 128.060 125.781 2.279 RESID 13 (V): HA 4.610 4.610 4.455 0.155 RESID 13 (V): H 8.330 8.330 8.000 0.330 RESID 14 (V): N 128.470 128.470 119.278 9.192 RESID 14 (V): HA 4.700 4.700 4.714 -0.014 RESID 14 (V): H 8.840 8.840 8.842 -0.002 RESID 15 (E): N 124.840 124.840 121.503 3.337 RESID 15 (E): HA 4.620 4.620 4.550 0.070 RESID 15 (E): H 7.950 7.950 8.320 -0.370 RESID 16 (D): N 125.840 125.840 120.181 5.659 RESID 16 (D): HA 4.540 4.540 4.250 0.290 RESID 16 (D): H 9.360 9.360 8.715 0.645 RESID 17 (E): HA 4.290 4.290 4.463 -0.173 RESID 17 (E): CA 55.540 55.540 54.769 0.771 RESID 18 (S): N 124.990 124.990 115.613 9.377 RESID 18 (S): HA 4.610 4.610 4.327 0.283 RESID 18 (S): H 8.820 8.820 8.883 -0.063 RESID 19 (M): N 119.940 119.940 121.815 -1.875 RESID 19 (M): H 9.030 9.030 8.206 0.824 RESID 20 (I): N 118.700 118.700 116.736 1.964 RESID 20 (I): H 7.200 7.200 7.562 -0.362 RESID 21 (A): N 123.500 123.500 124.195 -0.695 RESID 21 (A): CB 18.860 18.860 18.955 -0.095 RESID 21 (A): H 8.370 8.370 8.219 0.151 RESID 22 (M): N 115.790 115.790 119.073 -3.283 RESID 22 (M): HA 4.160 4.160 4.260 -0.100 RESID 22 (M): CA 58.440 58.440 57.904 0.536 RESID 22 (M): H 8.090 8.090 7.841 0.249 RESID 23 (L): N 120.400 120.400 118.215 2.185 RESID 23 (L): H 7.490 7.490 7.793 -0.303 RESID 24 (I): N 120.840 120.840 119.676 1.164 RESID 24 (I): HA 3.520 3.520 4.307 -0.787 RESID 24 (I): CA 67.190 67.190 62.519 4.671 RESID 24 (I): CB 38.440 38.440 40.434 -1.994 RESID 24 (I): H 8.630 8.630 8.160 0.470 RESID 25 (E): N 119.380 119.380 119.710 -0.330 RESID 25 (E): H 8.550 8.550 7.875 0.675 RESID 26 (D): N 119.700 119.700 115.924 3.776 RESID 26 (D): H 8.890 8.890 7.799 1.091 RESID 27 (T): N 117.460 117.460 113.443 4.017 RESID 27 (T): HA 4.270 4.270 4.392 -0.122 RESID 27 (T): CA 68.890 68.890 64.759 4.131 RESID 27 (T): H 8.100 8.100 7.607 0.493 RESID 28 (L): N 120.440 120.440 122.277 -1.837 RESID 28 (L): HA 3.920 3.920 4.272 -0.352 RESID 28 (L): CA 58.440 58.440 57.782 0.658 RESID 28 (L): H 8.610 8.610 8.950 -0.340 RESID 29 (C): N 116.920 116.920 117.890 -0.970 RESID 29 (C): H 8.180 8.180 7.644 0.536 RESID 30 (E): N 122.820 122.820 119.097 3.723 RESID 30 (E): HA 4.160 4.160 4.012 0.148 RESID 30 (E): CA 59.690 59.690 58.866 0.824 RESID 30 (E): H 8.060 8.060 7.996 0.064 RESID 31 (L): N 116.980 116.980 117.460 -0.480 RESID 31 (L): H 7.660 7.660 7.356 0.304 RESID 32 (G): N 105.410 105.410 105.960 -0.550 RESID 32 (G): H 7.600 7.600 7.984 -0.384 RESID 33 (H): N 119.380 119.380 118.619 0.761 RESID 33 (H): HA 5.130 5.130 4.392 0.738 RESID 33 (H): CA 56.350 56.350 57.753 -1.403 RESID 33 (H): CB 33.470 33.470 30.514 2.957 RESID 33 (H): H 7.780 7.780 7.526 0.254 RESID 34 (E): N 117.930 117.930 119.172 -1.242 RESID 34 (E): H 8.870 8.870 8.148 0.722 RESID 35 (V): N 125.860 125.860 118.832 7.028 RESID 35 (V): HA 4.710 4.710 4.152 0.558 RESID 35 (V): H 8.870 8.870 8.109 0.761 RESID 36 (A): N 132.950 132.950 129.323 3.627 RESID 36 (A): HA 4.200 4.200 4.641 -0.441 RESID 36 (A): CB 23.860 23.860 21.499 2.361 RESID 36 (A): H 9.110 9.110 8.113 0.997 RESID 37 (A): N 115.420 115.420 120.300 -4.880 RESID 37 (A): H 7.480 7.480 8.054 -0.574 RESID 38 (T): N 112.980 112.980 119.021 -6.041 RESID 38 (T): H 8.170 8.170 8.203 -0.033 RESID 39 (A): CB 22.610 22.610 19.117 3.493 RESID 40 (S): N 113.630 113.630 115.776 -2.146 RESID 40 (S): HA 4.450 4.450 4.366 0.084 RESID 40 (S): CA 57.480 57.480 59.158 -1.678 RESID 40 (S): H 8.980 8.980 8.347 0.633 RESID 41 (R): N 117.890 117.890 127.943 -10.053 RESID 41 (R): CB 34.110 34.110 32.287 1.823 RESID 41 (R): H 7.340 7.340 8.702 -1.362 RESID 42 (M): N 123.460 123.460 124.713 -1.253 RESID 42 (M): HA 4.040 4.040 3.691 0.349 RESID 42 (M): H 9.340 9.340 8.955 0.385 RESID 43 (Q): N 117.010 117.010 118.149 -1.139 RESID 43 (Q): H 8.940 8.940 8.181 0.759 RESID 44 (E): N 117.430 117.430 120.191 -2.761 RESID 44 (E): CB 26.690 26.690 29.347 -2.657 RESID 44 (E): H 7.160 7.160 8.062 -0.902 RESID 45 (A): N 121.060 121.060 122.466 -1.406 RESID 45 (A): HA 3.680 3.680 3.925 -0.245 RESID 45 (A): CA 55.940 55.940 55.187 0.753 RESID 45 (A): CB 20.940 20.940 18.201 2.739 RESID 45 (A): H 8.220 8.220 8.340 -0.120 RESID 46 (L): N 116.750 116.750 118.733 -1.983 RESID 46 (L): H 8.350 8.350 7.581 0.769 RESID 47 (D): N 117.760 117.760 117.899 -0.139 RESID 47 (D): H 7.400 7.400 8.306 -0.906 RESID 48 (I): N 118.660 118.660 113.890 4.770 RESID 48 (I): H 8.220 8.220 7.638 0.582 RESID 49 (A): N 123.150 123.150 123.518 -0.368 RESID 49 (A): HA 4.040 4.040 3.936 0.104 RESID 49 (A): CA 55.940 55.940 54.299 1.641 RESID 49 (A): CB 18.120 18.120 19.343 -1.223 RESID 49 (A): H 8.610 8.610 7.473 1.137 RESID 50 (R): N 113.110 113.110 118.637 -5.527 RESID 50 (R): CB 26.570 26.570 29.889 -3.319 RESID 50 (R): H 7.440 7.440 7.797 -0.357 RESID 51 (K): N 114.910 114.910 119.335 -4.425 RESID 51 (K): H 7.550 7.550 7.735 -0.185 RESID 52 (G): N 108.150 108.150 106.275 1.875 RESID 52 (G): H 8.920 8.920 8.348 0.572 RESID 53 (Q): N 120.450 120.450 117.748 2.702 RESID 53 (Q): H 8.320 8.320 8.258 0.062 RESID 54 (F): N 119.090 119.090 117.931 1.159 RESID 54 (F): H 7.180 7.180 8.441 -1.261 RESID 55 (D): N 117.290 117.290 116.350 0.940 RESID 55 (D): H 9.330 9.330 7.392 1.938 RESID 56 (I): N 109.550 109.550 119.264 -9.714 RESID 56 (I): HA 5.220 5.220 4.357 0.863 RESID 56 (I): CA 59.690 59.690 59.880 -0.190 RESID 56 (I): H 7.690 7.690 7.703 -0.013 RESID 57 (A): N 122.390 122.390 126.745 -4.355 RESID 57 (A): HA 5.480 5.480 5.569 -0.089 RESID 57 (A): CA 50.940 50.940 51.013 -0.073 RESID 57 (A): H 8.000 8.000 8.445 -0.445 RESID 59 (I): N 122.950 122.950 129.248 -6.298 RESID 59 (I): HA 4.990 4.990 4.489 0.501 RESID 59 (I): CA 57.190 57.190 60.094 -2.904 RESID 59 (I): H 8.930 8.930 7.763 1.167 RESID 60 (D): N 127.320 127.320 123.706 3.614 RESID 60 (D): HA 5.100 5.100 4.887 0.213 RESID 60 (D): CA 55.100 55.100 53.614 1.486 RESID 60 (D): H 8.360 8.360 7.736 0.624 RESID 61 (V): N 121.040 121.040 119.421 1.619 RESID 61 (V): HA 3.700 3.700 3.695 0.005 RESID 61 (V): CA 64.630 64.630 63.606 1.024 RESID 61 (V): CB 31.590 31.590 30.737 0.853 RESID 61 (V): H 8.540 8.540 8.403 0.137 RESID 63 (L): N 121.830 121.830 119.974 1.856 RESID 63 (L): HA 4.400 4.400 4.180 0.220 RESID 63 (L): CA 52.810 52.810 55.506 -2.696 RESID 63 (L): H 8.960 8.960 8.047 0.913 RESID 64 (D): N 128.450 128.450 121.137 7.313 RESID 64 (D): HA 4.290 4.290 4.307 -0.017 RESID 64 (D): CA 55.940 55.940 55.218 0.722 RESID 64 (D): CB 40.390 40.390 40.481 -0.091 RESID 64 (D): H 9.840 9.840 8.822 1.018 RESID 65 (G): N 133.580 133.580 104.824 28.756 RESID 65 (G): H 8.400 8.400 8.141 0.259 RESID 66 (E): N 121.110 121.110 119.727 1.383 RESID 66 (E): HA 4.920 4.920 4.534 0.386 RESID 66 (E): CA 53.100 53.100 57.639 -4.539 RESID 66 (E): H 7.790 7.790 7.940 -0.150 RESID 69 (Y): N 120.020 120.020 119.552 0.468 RESID 69 (Y): HA 4.410 4.410 4.162 0.248 RESID 69 (Y): CA 60.970 60.970 58.318 2.652 RESID 69 (Y): H 6.480 6.480 7.073 -0.593 RESID 71 (V): N 115.000 115.000 120.897 -5.897 RESID 71 (V): H 7.640 7.640 7.811 -0.171 RESID 72 (A): N 122.000 122.000 123.298 -1.298 RESID 72 (A): CB 20.110 20.110 18.755 1.355 RESID 72 (A): H 6.890 6.890 8.017 -1.127 RESID 73 (D): N 116.020 116.020 118.555 -2.535 RESID 73 (D): H 8.610 8.610 7.703 0.907 RESID 74 (I): N 120.950 120.950 120.676 0.274 RESID 74 (I): H 7.060 7.060 7.406 -0.346 RESID 75 (L): N 119.760 119.760 119.476 0.284 RESID 75 (L): H 7.460 7.460 7.885 -0.425 RESID 76 (A): N 121.160 121.160 121.800 -0.640 RESID 76 (A): H 8.910 8.910 8.133 0.777 RESID 77 (E): N 120.340 120.340 120.105 0.235 RESID 77 (E): H 7.800 7.800 7.973 -0.173 RESID 78 (R): N 116.210 116.210 116.456 -0.246 RESID 78 (R): H 7.740 7.740 7.467 0.273 RESID 79 (N): N 116.230 116.230 120.001 -3.771 RESID 79 (N): H 8.030 8.030 8.081 -0.051 RESID 80 (V): N 121.200 121.200 115.355 5.845 RESID 80 (V): H 8.200 8.200 7.805 0.395 RESID 82 (F): N 113.440 113.440 119.889 -6.449 RESID 82 (F): HA 5.690 5.690 4.969 0.721 RESID 82 (F): CA 55.480 55.480 56.112 -0.632 RESID 82 (F): CB 43.610 43.610 40.765 2.845 RESID 82 (F): H 7.310 7.310 8.234 -0.924 RESID 83 (I): N 115.230 115.230 118.085 -2.855 RESID 83 (I): HA 4.260 4.260 3.542 0.718 RESID 83 (I): CA 59.690 59.690 60.774 -1.084 RESID 83 (I): H 7.880 7.880 7.709 0.171 RESID 84 (F): N 122.680 122.680 122.726 -0.046 RESID 84 (F): HA 6.190 6.190 4.817 1.373 RESID 84 (F): CA 55.470 55.470 56.969 -1.499 RESID 84 (F): H 8.360 8.360 8.166 0.194 RESID 85 (A): N 123.760 123.760 122.485 1.275 RESID 85 (A): HA 5.540 5.540 4.905 0.635 RESID 85 (A): CA 50.940 50.940 51.837 -0.897 RESID 85 (A): H 8.570 8.570 8.403 0.167 RESID 86 (T): N 114.260 114.260 113.247 1.013 RESID 86 (T): HA 4.290 4.290 4.353 -0.063 RESID 86 (T): CA 56.720 56.720 62.197 -5.477 RESID 86 (T): CB 69.610 69.610 69.369 0.241 RESID 86 (T): H 8.640 8.640 8.091 0.549 RESID 87 (G): N 112.830 112.830 110.461 2.369 RESID 87 (G): H 8.590 8.590 8.832 -0.242 RESID 89 (G): N 111.750 111.750 111.742 0.008 RESID 89 (G): H 8.300 8.300 8.963 -0.663 RESID 90 (S): CA 57.970 57.970 57.127 0.843 RESID 90 (S): H 4.990 4.990 7.905 -2.915 RESID 91 (K): N 122.950 122.950 122.193 0.757 RESID 91 (K): H 8.180 8.180 8.498 -0.318 RESID 92 (G): N 109.390 109.390 107.700 1.690 RESID 92 (G): H 8.320 8.320 7.824 0.496 RESID 93 (L): N 121.760 121.760 120.294 1.466 RESID 93 (L): CB 42.970 42.970 41.468 1.502 RESID 93 (L): H 7.910 7.910 7.712 0.198 RESID 94 (D): N 122.710 122.710 123.115 -0.405 RESID 94 (D): H 7.650 7.650 8.384 -0.734 RESID 95 (T): N 117.650 117.650 114.748 2.902 RESID 95 (T): H 8.210 8.210 8.272 -0.062 RESID 96 (R): N 122.360 122.360 120.982 1.378 RESID 96 (R): H 8.700 8.700 8.961 -0.261 RESID 97 (Y): N 117.080 117.080 117.079 0.001 RESID 97 (Y): CB 39.220 39.220 37.131 2.089 RESID 97 (Y): H 8.000 8.000 8.159 -0.159 RESID 98 (S): N 114.730 114.730 113.125 1.605 RESID 98 (S): H 7.580 7.580 7.881 -0.301 RESID 99 (N): N 117.230 117.230 116.333 0.897 RESID 99 (N): H 8.600 8.600 8.224 0.376 RESID 100 (I): N 124.250 124.250 115.130 9.120 RESID 100 (I): H 7.520 7.520 8.012 -0.492 RESID 102 (L): N 121.060 121.060 120.566 0.494 RESID 102 (L): H 7.870 7.870 7.299 0.571 RESID 103 (L): N 126.970 126.970 121.782 5.188 RESID 103 (L): HA 4.620 4.620 4.557 0.063 RESID 103 (L): CA 54.690 54.690 54.239 0.451 RESID 103 (L): H 9.080 9.080 8.003 1.077 RESID 104 (T): N 118.430 118.430 116.414 2.016 RESID 104 (T): HA 4.760 4.760 4.276 0.484 RESID 104 (T): CA 63.440 63.440 64.215 -0.775 RESID 104 (T): H 8.430 8.430 8.326 0.104 RESID 105 (K): N 122.030 122.030 117.492 4.538 RESID 105 (K): HA 4.290 4.290 4.246 0.044 RESID 105 (K): CA 54.690 54.690 55.078 -0.388 RESID 105 (K): H 8.170 8.170 8.183 -0.013 RESID 107 (F): N 118.490 118.490 114.926 3.564 RESID 107 (F): H 7.470 7.470 7.829 -0.359 RESID 109 (D): N 124.810 124.810 119.694 5.116 RESID 109 (D): HA 4.710 4.710 4.280 0.430 RESID 109 (D): H 9.130 9.130 8.768 0.362 RESID 110 (S): HA 4.270 4.270 4.286 -0.016 RESID 110 (S): CA 59.690 59.690 60.531 -0.841 RESID 111 (E): N 123.780 123.780 121.252 2.528 RESID 111 (E): HA 4.060 4.060 4.062 -0.002 RESID 111 (E): CA 58.440 58.440 59.412 -0.972 RESID 111 (E): H 7.410 7.410 8.863 -1.453 RESID 112 (L): N 120.180 120.180 120.016 0.164 RESID 112 (L): HA 3.900 3.900 4.044 -0.144 RESID 112 (L): CA 58.440 58.440 58.428 0.012 RESID 112 (L): H 7.670 7.670 7.818 -0.148 RESID 113 (E): N 118.380 118.380 119.375 -0.995 RESID 113 (E): HA 3.730 3.730 3.951 -0.221 RESID 113 (E): CA 60.940 60.940 59.443 1.497 RESID 113 (E): H 8.530 8.530 8.098 0.432 RESID 114 (A): N 117.790 117.790 121.008 -3.218 RESID 114 (A): HA 4.140 4.140 4.107 0.033 RESID 114 (A): CA 55.540 55.540 54.926 0.614 RESID 114 (A): CB 18.440 18.440 18.975 -0.535 RESID 114 (A): H 7.480 7.480 7.827 -0.347 RESID 115 (V): N 116.000 116.000 115.958 0.042 RESID 115 (V): HA 4.030 4.030 4.111 -0.081 RESID 115 (V): CA 65.940 65.940 64.418 1.522 RESID 115 (V): H 7.540 7.540 7.907 -0.367 RESID 116 (L): HA 4.280 4.280 4.090 0.190 RESID 116 (L): CA 57.570 57.570 58.123 -0.553 RESID 117 (V): N 119.140 119.140 115.704 3.436 RESID 117 (V): H 8.200 8.200 7.521 0.679 RESID 120 (S): N 115.730 115.730 114.151 1.579 RESID 120 (S): H 7.780 7.780 7.710 0.070 RESID 121 (K): N 120.870 120.870 122.164 -1.294 RESID 121 (K): H 7.540 7.540 7.914 -0.374 RESID 122 (E): N 120.160 120.160 120.595 -0.435 RESID 122 (E): H 8.140 8.140 8.502 -0.362 N HA C CA CB H RESID 5 (T): 2.097 ----- ----- ----- ----- 0.098 RESID 6 (E): 1.942 ----- ----- ----- ----- -0.125 RESID 7 (R): -0.742 ----- ----- ----- ----- -0.658 RESID 8 (R): 7.854 0.005 ----- ----- ----- 0.218 RESID 9 (L): 12.136 0.480 ----- ----- ----- 3.713 RESID 10 (R): 3.023 0.552 ----- 1.206 ----- 0.860 RESID 11 (V): 6.001 0.324 ----- ----- ----- 0.662 RESID 12 (L): -0.020 0.191 ----- ----- ----- -1.173 RESID 13 (V): 2.279 0.155 ----- ----- ----- 0.330 RESID 14 (V): 9.192 -0.014 ----- ----- ----- -0.002 RESID 15 (E): 3.337 0.070 ----- ----- ----- -0.370 RESID 16 (D): 5.659 0.290 ----- ----- ----- 0.645 RESID 17 (E): ----- -0.173 ----- 0.771 ----- ----- RESID 18 (S): 9.377 0.283 ----- ----- ----- -0.063 RESID 19 (M): -1.875 ----- ----- ----- ----- 0.824 RESID 20 (I): 1.964 ----- ----- ----- ----- -0.362 RESID 21 (A): -0.695 ----- ----- ----- -0.095 0.151 RESID 22 (M): -3.283 -0.100 ----- 0.536 ----- 0.249 RESID 23 (L): 2.185 ----- ----- ----- ----- -0.303 RESID 24 (I): 1.164 -0.787 ----- 4.671 -1.994 0.470 RESID 25 (E): -0.330 ----- ----- ----- ----- 0.675 RESID 26 (D): 3.776 ----- ----- ----- ----- 1.091 RESID 27 (T): 4.017 -0.122 ----- 4.131 ----- 0.493 RESID 28 (L): -1.837 -0.352 ----- 0.658 ----- -0.340 RESID 29 (C): -0.970 ----- ----- ----- ----- 0.536 RESID 30 (E): 3.723 0.148 ----- 0.824 ----- 0.064 RESID 31 (L): -0.480 ----- ----- ----- ----- 0.304 RESID 32 (G): -0.550 ----- ----- ----- ----- -0.384 RESID 33 (H): 0.761 0.738 ----- -1.403 2.957 0.254 RESID 34 (E): -1.242 ----- ----- ----- ----- 0.722 RESID 35 (V): 7.028 0.558 ----- ----- ----- 0.761 RESID 36 (A): 3.627 -0.441 ----- ----- 2.361 0.997 RESID 37 (A): -4.880 ----- ----- ----- ----- -0.574 RESID 38 (T): -6.041 ----- ----- ----- ----- -0.033 RESID 39 (A): ----- ----- ----- ----- 3.493 ----- RESID 40 (S): -2.146 0.084 ----- -1.678 ----- 0.633 RESID 41 (R): -10.053 ----- ----- ----- 1.823 -1.362 RESID 42 (M): -1.253 0.349 ----- ----- ----- 0.385 RESID 43 (Q): -1.139 ----- ----- ----- ----- 0.759 RESID 44 (E): -2.761 ----- ----- ----- -2.657 -0.902 RESID 45 (A): -1.406 -0.245 ----- 0.753 2.739 -0.120 RESID 46 (L): -1.983 ----- ----- ----- ----- 0.769 RESID 47 (D): -0.139 ----- ----- ----- ----- -0.906 RESID 48 (I): 4.770 ----- ----- ----- ----- 0.582 RESID 49 (A): -0.368 0.104 ----- 1.641 -1.223 1.137 RESID 50 (R): -5.527 ----- ----- ----- -3.319 -0.357 RESID 51 (K): -4.425 ----- ----- ----- ----- -0.185 RESID 52 (G): 1.875 ----- ----- ----- ----- 0.572 RESID 53 (Q): 2.702 ----- ----- ----- ----- 0.062 RESID 54 (F): 1.159 ----- ----- ----- ----- -1.261 RESID 55 (D): 0.940 ----- ----- ----- ----- 1.938 RESID 56 (I): -9.714 0.863 ----- -0.190 ----- -0.013 RESID 57 (A): -4.355 -0.089 ----- -0.073 ----- -0.445 RESID 59 (I): -6.298 0.501 ----- -2.904 ----- 1.167 RESID 60 (D): 3.614 0.213 ----- 1.486 ----- 0.624 RESID 61 (V): 1.619 0.005 ----- 1.024 0.853 0.137 RESID 63 (L): 1.856 0.220 ----- -2.696 ----- 0.913 RESID 64 (D): 7.313 -0.017 ----- 0.722 -0.091 1.018 RESID 65 (G): 28.756 ----- ----- ----- ----- 0.259 RESID 66 (E): 1.383 0.386 ----- -4.539 ----- -0.150 RESID 69 (Y): 0.468 0.248 ----- 2.652 ----- -0.593 RESID 71 (V): -5.897 ----- ----- ----- ----- -0.171 RESID 72 (A): -1.298 ----- ----- ----- 1.355 -1.127 RESID 73 (D): -2.535 ----- ----- ----- ----- 0.907 RESID 74 (I): 0.274 ----- ----- ----- ----- -0.346 RESID 75 (L): 0.284 ----- ----- ----- ----- -0.425 RESID 76 (A): -0.640 ----- ----- ----- ----- 0.777 RESID 77 (E): 0.235 ----- ----- ----- ----- -0.173 RESID 78 (R): -0.246 ----- ----- ----- ----- 0.273 RESID 79 (N): -3.771 ----- ----- ----- ----- -0.051 RESID 80 (V): 5.845 ----- ----- ----- ----- 0.395 RESID 82 (F): -6.449 0.721 ----- -0.632 2.845 -0.924 RESID 83 (I): -2.855 0.718 ----- -1.084 ----- 0.171 RESID 84 (F): -0.046 1.373 ----- -1.499 ----- 0.194 RESID 85 (A): 1.275 0.635 ----- -0.897 ----- 0.167 RESID 86 (T): 1.013 -0.063 ----- -5.477 0.241 0.549 RESID 87 (G): 2.369 ----- ----- ----- ----- -0.242 RESID 89 (G): 0.008 ----- ----- ----- ----- -0.663 RESID 90 (S): ----- ----- ----- 0.843 ----- -2.915 RESID 91 (K): 0.757 ----- ----- ----- ----- -0.318 RESID 92 (G): 1.690 ----- ----- ----- ----- 0.496 RESID 93 (L): 1.466 ----- ----- ----- 1.502 0.198 RESID 94 (D): -0.405 ----- ----- ----- ----- -0.734 RESID 95 (T): 2.902 ----- ----- ----- ----- -0.062 RESID 96 (R): 1.378 ----- ----- ----- ----- -0.261 RESID 97 (Y): 0.001 ----- ----- ----- 2.089 -0.159 RESID 98 (S): 1.605 ----- ----- ----- ----- -0.301 RESID 99 (N): 0.897 ----- ----- ----- ----- 0.376 RESID 100 (I): 9.120 ----- ----- ----- ----- -0.492 RESID 102 (L): 0.494 ----- ----- ----- ----- 0.571 RESID 103 (L): 5.188 0.063 ----- 0.451 ----- 1.077 RESID 104 (T): 2.016 0.484 ----- -0.775 ----- 0.104 RESID 105 (K): 4.538 0.044 ----- -0.388 ----- -0.013 RESID 107 (F): 3.564 ----- ----- ----- ----- -0.359 RESID 109 (D): 5.116 0.430 ----- ----- ----- 0.362 RESID 110 (S): ----- -0.016 ----- -0.841 ----- ----- RESID 111 (E): 2.528 -0.002 ----- -0.972 ----- -1.453 RESID 112 (L): 0.164 -0.144 ----- 0.012 ----- -0.148 RESID 113 (E): -0.995 -0.221 ----- 1.497 ----- 0.432 RESID 114 (A): -3.218 0.033 ----- 0.614 -0.535 -0.347 RESID 115 (V): 0.042 -0.081 ----- 1.522 ----- -0.367 RESID 116 (L): ----- 0.190 ----- -0.553 ----- ----- RESID 117 (V): 3.436 ----- ----- ----- ----- 0.679 RESID 120 (S): 1.579 ----- ----- ----- ----- 0.070 RESID 121 (K): -1.294 ----- ----- ----- ----- -0.374 RESID 122 (E): -0.435 ----- ----- ----- ----- -0.362 DATA CS_STAT_INFO N RMS: 4.780 ppm Count: 102 Average Difference: -1.035 +/- 4.689 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 50 Average Difference: -0.183 +/- 0.372 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: 1.977 ppm Count: 36 Average Difference: 0.016 +/- 2.005 ppm DATA CS_STAT_INFO CB RMS: 2.089 ppm Count: 18 Average Difference: -0.686 +/- 2.030 ppm DATA CS_STAT_INFO HN RMS: 0.769 ppm Count: 103 Average Difference: -0.093 +/- 0.767 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 120.544 0.976 RESID 4 (M): H 8.450 8.450 8.265 0.185 RESID 5 (T): N 115.270 115.270 110.032 5.238 RESID 5 (T): H 8.090 8.090 8.177 -0.087 RESID 6 (E): N 123.580 123.580 120.245 3.335 RESID 6 (E): H 8.430 8.430 8.557 -0.127 RESID 7 (R): N 120.850 120.850 120.409 0.441 RESID 7 (R): H 8.030 8.030 8.486 -0.456 RESID 8 (R): N 125.410 125.410 118.030 7.380 RESID 8 (R): HA 4.370 4.370 4.202 0.168 RESID 8 (R): H 8.310 8.310 7.885 0.425 RESID 9 (L): N 130.330 130.330 121.479 8.851 RESID 9 (L): HA 4.610 4.610 4.715 -0.105 RESID 9 (L): H 11.100 11.100 7.441 3.659 RESID 10 (R): N 121.420 121.420 121.688 -0.268 RESID 10 (R): HA 5.010 5.010 4.689 0.321 RESID 10 (R): CA 55.940 55.940 54.333 1.607 RESID 10 (R): H 9.620 9.620 8.423 1.197 RESID 11 (V): N 125.110 125.110 120.710 4.400 RESID 11 (V): HA 4.970 4.970 4.520 0.450 RESID 11 (V): H 9.210 9.210 8.376 0.834 RESID 12 (L): N 130.050 130.050 130.278 -0.228 RESID 12 (L): HA 4.780 4.780 4.582 0.198 RESID 12 (L): H 8.260 8.260 9.319 -1.059 RESID 13 (V): N 128.060 128.060 125.963 2.097 RESID 13 (V): HA 4.610 4.610 4.393 0.217 RESID 13 (V): H 8.330 8.330 8.052 0.278 RESID 14 (V): N 128.470 128.470 120.051 8.419 RESID 14 (V): HA 4.700 4.700 4.881 -0.181 RESID 14 (V): H 8.840 8.840 9.040 -0.200 RESID 15 (E): N 124.840 124.840 123.794 1.046 RESID 15 (E): HA 4.620 4.620 4.712 -0.092 RESID 15 (E): H 7.950 7.950 8.430 -0.480 RESID 16 (D): N 125.840 125.840 117.956 7.884 RESID 16 (D): HA 4.540 4.540 4.481 0.059 RESID 16 (D): H 9.360 9.360 8.782 0.578 RESID 17 (E): HA 4.290 4.290 4.620 -0.330 RESID 17 (E): CA 55.540 55.540 54.486 1.054 RESID 18 (S): N 124.990 124.990 114.725 10.265 RESID 18 (S): HA 4.610 4.610 4.525 0.085 RESID 18 (S): H 8.820 8.820 8.728 0.092 RESID 19 (M): N 119.940 119.940 119.876 0.064 RESID 19 (M): H 9.030 9.030 8.097 0.933 RESID 20 (I): N 118.700 118.700 117.766 0.934 RESID 20 (I): H 7.200 7.200 7.652 -0.452 RESID 21 (A): N 123.500 123.500 123.709 -0.209 RESID 21 (A): CB 18.860 18.860 18.447 0.413 RESID 21 (A): H 8.370 8.370 8.053 0.317 RESID 22 (M): N 115.790 115.790 118.782 -2.992 RESID 22 (M): HA 4.160 4.160 4.208 -0.048 RESID 22 (M): CA 58.440 58.440 57.631 0.809 RESID 22 (M): H 8.090 8.090 7.806 0.284 RESID 23 (L): N 120.400 120.400 119.362 1.038 RESID 23 (L): H 7.490 7.490 7.602 -0.112 RESID 24 (I): N 120.840 120.840 120.743 0.097 RESID 24 (I): HA 3.520 3.520 3.809 -0.289 RESID 24 (I): CA 67.190 67.190 64.261 2.929 RESID 24 (I): CB 38.440 38.440 38.838 -0.398 RESID 24 (I): H 8.630 8.630 8.866 -0.236 RESID 25 (E): N 119.380 119.380 119.014 0.366 RESID 25 (E): H 8.550 8.550 7.845 0.705 RESID 26 (D): N 119.700 119.700 117.480 2.220 RESID 26 (D): H 8.890 8.890 7.770 1.120 RESID 27 (T): N 117.460 117.460 116.675 0.785 RESID 27 (T): HA 4.270 4.270 4.023 0.247 RESID 27 (T): CA 68.890 68.890 65.682 3.208 RESID 27 (T): H 8.100 8.100 7.425 0.675 RESID 28 (L): N 120.440 120.440 122.021 -1.581 RESID 28 (L): HA 3.920 3.920 3.165 0.755 RESID 28 (L): CA 58.440 58.440 57.585 0.855 RESID 28 (L): H 8.610 8.610 8.283 0.327 RESID 29 (C): N 116.920 116.920 116.061 0.859 RESID 29 (C): H 8.180 8.180 7.772 0.408 RESID 30 (E): N 122.820 122.820 119.924 2.896 RESID 30 (E): HA 4.160 4.160 4.182 -0.022 RESID 30 (E): CA 59.690 59.690 58.236 1.454 RESID 30 (E): H 8.060 8.060 7.558 0.502 RESID 31 (L): N 116.980 116.980 118.284 -1.304 RESID 31 (L): H 7.660 7.660 8.213 -0.553 RESID 32 (G): N 105.410 105.410 103.622 1.788 RESID 32 (G): H 7.600 7.600 7.775 -0.175 RESID 33 (H): N 119.380 119.380 116.821 2.559 RESID 33 (H): HA 5.130 5.130 4.354 0.776 RESID 33 (H): CA 56.350 56.350 56.788 -0.438 RESID 33 (H): CB 33.470 33.470 29.855 3.615 RESID 33 (H): H 7.780 7.780 7.099 0.681 RESID 34 (E): N 117.930 117.930 120.224 -2.294 RESID 34 (E): H 8.870 8.870 8.231 0.639 RESID 35 (V): N 125.860 125.860 115.716 10.144 RESID 35 (V): HA 4.710 4.710 4.499 0.211 RESID 35 (V): H 8.870 8.870 8.089 0.781 RESID 36 (A): N 132.950 132.950 129.888 3.062 RESID 36 (A): HA 4.200 4.200 4.615 -0.415 RESID 36 (A): CB 23.860 23.860 20.200 3.660 RESID 36 (A): H 9.110 9.110 8.386 0.724 RESID 37 (A): N 115.420 115.420 119.941 -4.521 RESID 37 (A): H 7.480 7.480 7.974 -0.494 RESID 38 (T): N 112.980 112.980 115.054 -2.074 RESID 38 (T): H 8.170 8.170 8.305 -0.135 RESID 39 (A): CB 22.610 22.610 18.898 3.712 RESID 40 (S): N 113.630 113.630 116.768 -3.138 RESID 40 (S): HA 4.450 4.450 4.473 -0.023 RESID 40 (S): CA 57.480 57.480 59.014 -1.534 RESID 40 (S): H 8.980 8.980 8.756 0.224 RESID 41 (R): N 117.890 117.890 126.667 -8.777 RESID 41 (R): CB 34.110 34.110 32.780 1.330 RESID 41 (R): H 7.340 7.340 8.253 -0.913 RESID 42 (M): N 123.460 123.460 124.355 -0.895 RESID 42 (M): HA 4.040 4.040 3.632 0.408 RESID 42 (M): H 9.340 9.340 8.806 0.534 RESID 43 (Q): N 117.010 117.010 119.128 -2.118 RESID 43 (Q): H 8.940 8.940 8.667 0.273 RESID 44 (E): N 117.430 117.430 119.744 -2.314 RESID 44 (E): CB 26.690 26.690 29.308 -2.618 RESID 44 (E): H 7.160 7.160 8.514 -1.354 RESID 45 (A): N 121.060 121.060 122.306 -1.246 RESID 45 (A): HA 3.680 3.680 3.980 -0.300 RESID 45 (A): CA 55.940 55.940 55.258 0.682 RESID 45 (A): CB 20.940 20.940 18.400 2.540 RESID 45 (A): H 8.220 8.220 8.207 0.013 RESID 46 (L): N 116.750 116.750 118.942 -2.192 RESID 46 (L): H 8.350 8.350 7.779 0.571 RESID 47 (D): N 117.760 117.760 117.999 -0.239 RESID 47 (D): H 7.400 7.400 7.718 -0.318 RESID 48 (I): N 118.660 118.660 116.050 2.610 RESID 48 (I): H 8.220 8.220 7.784 0.436 RESID 49 (A): N 123.150 123.150 123.867 -0.717 RESID 49 (A): HA 4.040 4.040 4.069 -0.029 RESID 49 (A): CA 55.940 55.940 54.081 1.859 RESID 49 (A): CB 18.120 18.120 18.946 -0.826 RESID 49 (A): H 8.610 8.610 7.661 0.949 RESID 50 (R): N 113.110 113.110 118.308 -5.198 RESID 50 (R): CB 26.570 26.570 29.975 -3.405 RESID 50 (R): H 7.440 7.440 8.360 -0.920 RESID 51 (K): N 114.910 114.910 117.640 -2.730 RESID 51 (K): H 7.550 7.550 7.546 0.004 RESID 52 (G): N 108.150 108.150 107.423 0.727 RESID 52 (G): H 8.920 8.920 8.288 0.632 RESID 53 (Q): N 120.450 120.450 119.216 1.234 RESID 53 (Q): H 8.320 8.320 7.702 0.618 RESID 54 (F): N 119.090 119.090 117.267 1.823 RESID 54 (F): H 7.180 7.180 7.556 -0.376 RESID 55 (D): N 117.290 117.290 119.999 -2.709 RESID 55 (D): H 9.330 9.330 8.241 1.089 RESID 56 (I): N 109.550 109.550 116.812 -7.262 RESID 56 (I): HA 5.220 5.220 4.430 0.790 RESID 56 (I): CA 59.690 59.690 60.856 -1.166 RESID 56 (I): H 7.690 7.690 8.287 -0.597 RESID 57 (A): N 122.390 122.390 127.129 -4.739 RESID 57 (A): HA 5.480 5.480 5.402 0.078 RESID 57 (A): CA 50.940 50.940 51.592 -0.652 RESID 57 (A): H 8.000 8.000 8.570 -0.570 RESID 59 (I): N 122.950 122.950 128.875 -5.925 RESID 59 (I): HA 4.990 4.990 4.595 0.395 RESID 59 (I): CA 57.190 57.190 59.731 -2.541 RESID 59 (I): H 8.930 8.930 7.725 1.205 RESID 60 (D): N 127.320 127.320 123.562 3.758 RESID 60 (D): HA 5.100 5.100 4.490 0.610 RESID 60 (D): CA 55.100 55.100 53.894 1.206 RESID 60 (D): H 8.360 8.360 7.447 0.913 RESID 61 (V): N 121.040 121.040 117.453 3.587 RESID 61 (V): HA 3.700 3.700 3.777 -0.077 RESID 61 (V): CA 64.630 64.630 62.948 1.682 RESID 61 (V): CB 31.590 31.590 31.088 0.502 RESID 61 (V): H 8.540 8.540 8.487 0.053 RESID 63 (L): N 121.830 121.830 120.687 1.143 RESID 63 (L): HA 4.400 4.400 4.536 -0.136 RESID 63 (L): CA 52.810 52.810 54.333 -1.522 RESID 63 (L): H 8.960 8.960 7.386 1.574 RESID 64 (D): N 128.450 128.450 119.489 8.961 RESID 64 (D): HA 4.290 4.290 4.432 -0.142 RESID 64 (D): CA 55.940 55.940 55.239 0.701 RESID 64 (D): CB 40.390 40.390 40.974 -0.584 RESID 64 (D): H 9.840 9.840 8.600 1.240 RESID 65 (G): N 133.580 133.580 106.232 27.348 RESID 65 (G): H 8.400 8.400 7.941 0.459 RESID 66 (E): N 121.110 121.110 119.263 1.847 RESID 66 (E): HA 4.920 4.920 4.021 0.899 RESID 66 (E): CA 53.100 53.100 56.582 -3.482 RESID 66 (E): H 7.790 7.790 8.455 -0.665 RESID 69 (Y): N 120.020 120.020 118.631 1.389 RESID 69 (Y): HA 4.410 4.410 4.139 0.271 RESID 69 (Y): CA 60.970 60.970 57.597 3.373 RESID 69 (Y): H 6.480 6.480 7.465 -0.985 RESID 71 (V): N 115.000 115.000 121.739 -6.739 RESID 71 (V): H 7.640 7.640 7.744 -0.104 RESID 72 (A): N 122.000 122.000 122.664 -0.664 RESID 72 (A): CB 20.110 20.110 18.049 2.061 RESID 72 (A): H 6.890 6.890 7.857 -0.967 RESID 73 (D): N 116.020 116.020 118.729 -2.709 RESID 73 (D): H 8.610 8.610 7.573 1.037 RESID 74 (I): N 120.950 120.950 120.058 0.892 RESID 74 (I): H 7.060 7.060 7.463 -0.403 RESID 75 (L): N 119.760 119.760 119.302 0.458 RESID 75 (L): H 7.460 7.460 8.556 -1.096 RESID 76 (A): N 121.160 121.160 121.166 -0.006 RESID 76 (A): H 8.910 8.910 7.667 1.243 RESID 77 (E): N 120.340 120.340 117.307 3.033 RESID 77 (E): H 7.800 7.800 7.729 0.071 RESID 78 (R): N 116.210 116.210 115.077 1.133 RESID 78 (R): H 7.740 7.740 7.412 0.328 RESID 79 (N): N 116.230 116.230 119.860 -3.630 RESID 79 (N): H 8.030 8.030 7.628 0.402 RESID 80 (V): N 121.200 121.200 121.033 0.167 RESID 80 (V): H 8.200 8.200 7.716 0.484 RESID 82 (F): N 113.440 113.440 118.176 -4.736 RESID 82 (F): HA 5.690 5.690 4.993 0.697 RESID 82 (F): CA 55.480 55.480 55.816 -0.336 RESID 82 (F): CB 43.610 43.610 40.406 3.204 RESID 82 (F): H 7.310 7.310 8.022 -0.712 RESID 83 (I): N 115.230 115.230 118.403 -3.173 RESID 83 (I): HA 4.260 4.260 3.499 0.761 RESID 83 (I): CA 59.690 59.690 59.716 -0.026 RESID 83 (I): H 7.880 7.880 7.899 -0.019 RESID 84 (F): N 122.680 122.680 123.953 -1.273 RESID 84 (F): HA 6.190 6.190 4.746 1.444 RESID 84 (F): CA 55.470 55.470 57.318 -1.848 RESID 84 (F): H 8.360 8.360 8.489 -0.129 RESID 85 (A): N 123.760 123.760 123.526 0.234 RESID 85 (A): HA 5.540 5.540 4.919 0.621 RESID 85 (A): CA 50.940 50.940 52.047 -1.107 RESID 85 (A): H 8.570 8.570 7.675 0.895 RESID 86 (T): N 114.260 114.260 115.212 -0.952 RESID 86 (T): HA 4.290 4.290 4.735 -0.445 RESID 86 (T): CA 56.720 56.720 58.952 -2.232 RESID 86 (T): CB 69.610 69.610 70.645 -1.035 RESID 86 (T): H 8.640 8.640 7.630 1.010 RESID 87 (G): N 112.830 112.830 109.657 3.173 RESID 87 (G): H 8.590 8.590 8.500 0.090 RESID 89 (G): N 111.750 111.750 110.295 1.455 RESID 89 (G): H 8.300 8.300 6.881 1.419 RESID 90 (S): CA 57.970 57.970 60.360 -2.390 RESID 90 (S): H 4.990 4.990 8.105 -3.115 RESID 91 (K): N 122.950 122.950 125.145 -2.195 RESID 91 (K): H 8.180 8.180 8.624 -0.444 RESID 92 (G): N 109.390 109.390 108.093 1.297 RESID 92 (G): H 8.320 8.320 8.351 -0.031 RESID 93 (L): N 121.760 121.760 118.527 3.233 RESID 93 (L): CB 42.970 42.970 42.142 0.829 RESID 93 (L): H 7.910 7.910 7.603 0.307 RESID 94 (D): N 122.710 122.710 117.616 5.094 RESID 94 (D): H 7.650 7.650 8.109 -0.459 RESID 95 (T): N 117.650 117.650 111.946 5.704 RESID 95 (T): H 8.210 8.210 8.044 0.166 RESID 96 (R): N 122.360 122.360 121.453 0.907 RESID 96 (R): H 8.700 8.700 9.082 -0.382 RESID 97 (Y): N 117.080 117.080 118.166 -1.086 RESID 97 (Y): CB 39.220 39.220 38.514 0.706 RESID 97 (Y): H 8.000 8.000 7.866 0.134 RESID 98 (S): N 114.730 114.730 113.529 1.201 RESID 98 (S): H 7.580 7.580 7.746 -0.166 RESID 99 (N): N 117.230 117.230 117.202 0.028 RESID 99 (N): H 8.600 8.600 8.718 -0.118 RESID 100 (I): N 124.250 124.250 111.156 13.094 RESID 100 (I): H 7.520 7.520 7.976 -0.456 RESID 102 (L): N 121.060 121.060 117.266 3.794 RESID 102 (L): H 7.870 7.870 7.498 0.372 RESID 103 (L): N 126.970 126.970 114.752 12.218 RESID 103 (L): HA 4.620 4.620 4.771 -0.151 RESID 103 (L): CA 54.690 54.690 55.066 -0.377 RESID 103 (L): H 9.080 9.080 7.873 1.207 RESID 104 (T): N 118.430 118.430 114.686 3.744 RESID 104 (T): HA 4.760 4.760 4.585 0.175 RESID 104 (T): CA 63.440 63.440 61.108 2.332 RESID 104 (T): H 8.430 8.430 8.256 0.174 RESID 105 (K): N 122.030 122.030 119.073 2.957 RESID 105 (K): HA 4.290 4.290 4.264 0.026 RESID 105 (K): CA 54.690 54.690 57.120 -2.430 RESID 105 (K): H 8.170 8.170 8.425 -0.255 RESID 107 (F): N 118.490 118.490 117.198 1.292 RESID 107 (F): H 7.470 7.470 7.865 -0.395 RESID 109 (D): N 124.810 124.810 115.199 9.611 RESID 109 (D): HA 4.710 4.710 4.369 0.341 RESID 109 (D): H 9.130 9.130 8.840 0.290 RESID 110 (S): HA 4.270 4.270 4.266 0.004 RESID 110 (S): CA 59.690 59.690 60.277 -0.587 RESID 111 (E): N 123.780 123.780 120.423 3.357 RESID 111 (E): HA 4.060 4.060 3.988 0.072 RESID 111 (E): CA 58.440 58.440 59.817 -1.377 RESID 111 (E): H 7.410 7.410 8.645 -1.235 RESID 112 (L): N 120.180 120.180 116.268 3.912 RESID 112 (L): HA 3.900 3.900 4.003 -0.103 RESID 112 (L): CA 58.440 58.440 58.009 0.431 RESID 112 (L): H 7.670 7.670 7.786 -0.116 RESID 113 (E): N 118.380 118.380 120.202 -1.822 RESID 113 (E): HA 3.730 3.730 3.817 -0.087 RESID 113 (E): CA 60.940 60.940 59.383 1.557 RESID 113 (E): H 8.530 8.530 7.987 0.543 RESID 114 (A): N 117.790 117.790 120.474 -2.684 RESID 114 (A): HA 4.140 4.140 4.084 0.056 RESID 114 (A): CA 55.540 55.540 55.199 0.341 RESID 114 (A): CB 18.440 18.440 18.907 -0.467 RESID 114 (A): H 7.480 7.480 7.725 -0.245 RESID 115 (V): N 116.000 116.000 113.739 2.261 RESID 115 (V): HA 4.030 4.030 4.346 -0.316 RESID 115 (V): CA 65.940 65.940 63.206 2.733 RESID 115 (V): H 7.540 7.540 7.920 -0.380 RESID 116 (L): HA 4.280 4.280 4.462 -0.182 RESID 116 (L): CA 57.570 57.570 56.252 1.317 RESID 117 (V): N 119.140 119.140 120.152 -1.012 RESID 117 (V): H 8.200 8.200 7.766 0.434 RESID 120 (S): N 115.730 115.730 113.610 2.120 RESID 120 (S): H 7.780 7.780 7.779 0.001 RESID 121 (K): N 120.870 120.870 122.008 -1.138 RESID 121 (K): H 7.540 7.540 7.408 0.132 RESID 122 (E): N 120.160 120.160 116.984 3.176 RESID 122 (E): H 8.140 8.140 7.931 0.209 N HA C CA CB H RESID 5 (T): 5.238 ----- ----- ----- ----- -0.087 RESID 6 (E): 3.335 ----- ----- ----- ----- -0.127 RESID 7 (R): 0.441 ----- ----- ----- ----- -0.456 RESID 8 (R): 7.380 0.168 ----- ----- ----- 0.425 RESID 9 (L): 8.851 -0.105 ----- ----- ----- 3.659 RESID 10 (R): -0.268 0.321 ----- 1.607 ----- 1.197 RESID 11 (V): 4.400 0.450 ----- ----- ----- 0.834 RESID 12 (L): -0.228 0.198 ----- ----- ----- -1.059 RESID 13 (V): 2.097 0.217 ----- ----- ----- 0.278 RESID 14 (V): 8.419 -0.181 ----- ----- ----- -0.200 RESID 15 (E): 1.046 -0.092 ----- ----- ----- -0.480 RESID 16 (D): 7.884 0.059 ----- ----- ----- 0.578 RESID 17 (E): ----- -0.330 ----- 1.054 ----- ----- RESID 18 (S): 10.265 0.085 ----- ----- ----- 0.092 RESID 19 (M): 0.064 ----- ----- ----- ----- 0.933 RESID 20 (I): 0.934 ----- ----- ----- ----- -0.452 RESID 21 (A): -0.209 ----- ----- ----- 0.413 0.317 RESID 22 (M): -2.992 -0.048 ----- 0.809 ----- 0.284 RESID 23 (L): 1.038 ----- ----- ----- ----- -0.112 RESID 24 (I): 0.097 -0.289 ----- 2.929 -0.398 -0.236 RESID 25 (E): 0.366 ----- ----- ----- ----- 0.705 RESID 26 (D): 2.220 ----- ----- ----- ----- 1.120 RESID 27 (T): 0.785 0.247 ----- 3.208 ----- 0.675 RESID 28 (L): -1.581 0.755 ----- 0.855 ----- 0.327 RESID 29 (C): 0.859 ----- ----- ----- ----- 0.408 RESID 30 (E): 2.896 -0.022 ----- 1.454 ----- 0.502 RESID 31 (L): -1.304 ----- ----- ----- ----- -0.553 RESID 32 (G): 1.788 ----- ----- ----- ----- -0.175 RESID 33 (H): 2.559 0.776 ----- -0.438 3.615 0.681 RESID 34 (E): -2.294 ----- ----- ----- ----- 0.639 RESID 35 (V): 10.144 0.211 ----- ----- ----- 0.781 RESID 36 (A): 3.062 -0.415 ----- ----- 3.660 0.724 RESID 37 (A): -4.521 ----- ----- ----- ----- -0.494 RESID 38 (T): -2.074 ----- ----- ----- ----- -0.135 RESID 39 (A): ----- ----- ----- ----- 3.712 ----- RESID 40 (S): -3.138 -0.023 ----- -1.534 ----- 0.224 RESID 41 (R): -8.777 ----- ----- ----- 1.330 -0.913 RESID 42 (M): -0.895 0.408 ----- ----- ----- 0.534 RESID 43 (Q): -2.118 ----- ----- ----- ----- 0.273 RESID 44 (E): -2.314 ----- ----- ----- -2.618 -1.354 RESID 45 (A): -1.246 -0.300 ----- 0.682 2.540 0.013 RESID 46 (L): -2.192 ----- ----- ----- ----- 0.571 RESID 47 (D): -0.239 ----- ----- ----- ----- -0.318 RESID 48 (I): 2.610 ----- ----- ----- ----- 0.436 RESID 49 (A): -0.717 -0.029 ----- 1.859 -0.826 0.949 RESID 50 (R): -5.198 ----- ----- ----- -3.405 -0.920 RESID 51 (K): -2.730 ----- ----- ----- ----- 0.004 RESID 52 (G): 0.727 ----- ----- ----- ----- 0.632 RESID 53 (Q): 1.234 ----- ----- ----- ----- 0.618 RESID 54 (F): 1.823 ----- ----- ----- ----- -0.376 RESID 55 (D): -2.709 ----- ----- ----- ----- 1.089 RESID 56 (I): -7.262 0.790 ----- -1.166 ----- -0.597 RESID 57 (A): -4.739 0.078 ----- -0.652 ----- -0.570 RESID 59 (I): -5.925 0.395 ----- -2.541 ----- 1.205 RESID 60 (D): 3.758 0.610 ----- 1.206 ----- 0.913 RESID 61 (V): 3.587 -0.077 ----- 1.682 0.502 0.053 RESID 63 (L): 1.143 -0.136 ----- -1.522 ----- 1.574 RESID 64 (D): 8.961 -0.142 ----- 0.701 -0.584 1.240 RESID 65 (G): 27.348 ----- ----- ----- ----- 0.459 RESID 66 (E): 1.847 0.899 ----- -3.482 ----- -0.665 RESID 69 (Y): 1.389 0.271 ----- 3.373 ----- -0.985 RESID 71 (V): -6.739 ----- ----- ----- ----- -0.104 RESID 72 (A): -0.664 ----- ----- ----- 2.061 -0.967 RESID 73 (D): -2.709 ----- ----- ----- ----- 1.037 RESID 74 (I): 0.892 ----- ----- ----- ----- -0.403 RESID 75 (L): 0.458 ----- ----- ----- ----- -1.096 RESID 76 (A): -0.006 ----- ----- ----- ----- 1.243 RESID 77 (E): 3.033 ----- ----- ----- ----- 0.071 RESID 78 (R): 1.133 ----- ----- ----- ----- 0.328 RESID 79 (N): -3.630 ----- ----- ----- ----- 0.402 RESID 80 (V): 0.167 ----- ----- ----- ----- 0.484 RESID 82 (F): -4.736 0.697 ----- -0.336 3.204 -0.712 RESID 83 (I): -3.173 0.761 ----- -0.026 ----- -0.019 RESID 84 (F): -1.273 1.444 ----- -1.848 ----- -0.129 RESID 85 (A): 0.234 0.621 ----- -1.107 ----- 0.895 RESID 86 (T): -0.952 -0.445 ----- -2.232 -1.035 1.010 RESID 87 (G): 3.173 ----- ----- ----- ----- 0.090 RESID 89 (G): 1.455 ----- ----- ----- ----- 1.419 RESID 90 (S): ----- ----- ----- -2.390 ----- -3.115 RESID 91 (K): -2.195 ----- ----- ----- ----- -0.444 RESID 92 (G): 1.297 ----- ----- ----- ----- -0.031 RESID 93 (L): 3.233 ----- ----- ----- 0.829 0.307 RESID 94 (D): 5.094 ----- ----- ----- ----- -0.459 RESID 95 (T): 5.704 ----- ----- ----- ----- 0.166 RESID 96 (R): 0.907 ----- ----- ----- ----- -0.382 RESID 97 (Y): -1.086 ----- ----- ----- 0.706 0.134 RESID 98 (S): 1.201 ----- ----- ----- ----- -0.166 RESID 99 (N): 0.028 ----- ----- ----- ----- -0.118 RESID 100 (I): 13.094 ----- ----- ----- ----- -0.456 RESID 102 (L): 3.794 ----- ----- ----- ----- 0.372 RESID 103 (L): 12.218 -0.151 ----- -0.377 ----- 1.207 RESID 104 (T): 3.744 0.175 ----- 2.332 ----- 0.174 RESID 105 (K): 2.957 0.026 ----- -2.430 ----- -0.255 RESID 107 (F): 1.292 ----- ----- ----- ----- -0.395 RESID 109 (D): 9.611 0.341 ----- ----- ----- 0.290 RESID 110 (S): ----- 0.004 ----- -0.587 ----- ----- RESID 111 (E): 3.357 0.072 ----- -1.377 ----- -1.235 RESID 112 (L): 3.912 -0.103 ----- 0.431 ----- -0.116 RESID 113 (E): -1.822 -0.087 ----- 1.557 ----- 0.543 RESID 114 (A): -2.684 0.056 ----- 0.341 -0.467 -0.245 RESID 115 (V): 2.261 -0.316 ----- 2.733 ----- -0.380 RESID 116 (L): ----- -0.182 ----- 1.317 ----- ----- RESID 117 (V): -1.012 ----- ----- ----- ----- 0.434 RESID 120 (S): 2.120 ----- ----- ----- ----- 0.001 RESID 121 (K): -1.138 ----- ----- ----- ----- 0.132 RESID 122 (E): 3.176 ----- ----- ----- ----- 0.209 DATA CS_STAT_INFO N RMS: 4.915 ppm Count: 102 Average Difference: -1.290 +/- 4.765 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 50 Average Difference: -0.160 +/- 0.392 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: 1.768 ppm Count: 36 Average Difference: -0.169 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 2.180 ppm Count: 18 Average Difference: -0.735 +/- 2.111 ppm DATA CS_STAT_INFO HN RMS: 0.796 ppm Count: 103 Average Difference: -0.142 +/- 0.787 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.204 3.316 RESID 4 (M): H 8.450 8.450 8.459 -0.009 RESID 5 (T): N 115.270 115.270 110.074 5.196 RESID 5 (T): H 8.090 8.090 7.924 0.166 RESID 6 (E): N 123.580 123.580 119.849 3.731 RESID 6 (E): H 8.430 8.430 8.687 -0.257 RESID 7 (R): N 120.850 120.850 118.333 2.517 RESID 7 (R): H 8.030 8.030 7.438 0.592 RESID 8 (R): N 125.410 125.410 120.330 5.080 RESID 8 (R): HA 4.370 4.370 4.489 -0.119 RESID 8 (R): H 8.310 8.310 8.424 -0.114 RESID 9 (L): N 130.330 130.330 123.422 6.908 RESID 9 (L): HA 4.610 4.610 4.263 0.347 RESID 9 (L): H 11.100 11.100 8.482 2.618 RESID 10 (R): N 121.420 121.420 124.060 -2.640 RESID 10 (R): HA 5.010 5.010 4.579 0.431 RESID 10 (R): CA 55.940 55.940 53.816 2.124 RESID 10 (R): H 9.620 9.620 8.190 1.430 RESID 11 (V): N 125.110 125.110 119.425 5.685 RESID 11 (V): HA 4.970 4.970 4.374 0.596 RESID 11 (V): H 9.210 9.210 8.458 0.752 RESID 12 (L): N 130.050 130.050 129.440 0.610 RESID 12 (L): HA 4.780 4.780 4.695 0.085 RESID 12 (L): H 8.260 8.260 9.246 -0.986 RESID 13 (V): N 128.060 128.060 125.241 2.819 RESID 13 (V): HA 4.610 4.610 4.297 0.313 RESID 13 (V): H 8.330 8.330 8.212 0.118 RESID 14 (V): N 128.470 128.470 123.039 5.431 RESID 14 (V): HA 4.700 4.700 4.600 0.100 RESID 14 (V): H 8.840 8.840 9.124 -0.284 RESID 15 (E): N 124.840 124.840 128.094 -3.254 RESID 15 (E): HA 4.620 4.620 4.711 -0.091 RESID 15 (E): H 7.950 7.950 8.632 -0.682 RESID 16 (D): N 125.840 125.840 124.431 1.409 RESID 16 (D): HA 4.540 4.540 4.400 0.140 RESID 16 (D): H 9.360 9.360 8.787 0.573 RESID 17 (E): HA 4.290 4.290 4.376 -0.086 RESID 17 (E): CA 55.540 55.540 56.247 -0.707 RESID 18 (S): N 124.990 124.990 117.589 7.401 RESID 18 (S): HA 4.610 4.610 4.523 0.087 RESID 18 (S): H 8.820 8.820 8.743 0.077 RESID 19 (M): N 119.940 119.940 122.640 -2.700 RESID 19 (M): H 9.030 9.030 8.085 0.945 RESID 20 (I): N 118.700 118.700 117.799 0.901 RESID 20 (I): H 7.200 7.200 7.940 -0.740 RESID 21 (A): N 123.500 123.500 122.594 0.906 RESID 21 (A): CB 18.860 18.860 18.308 0.552 RESID 21 (A): H 8.370 8.370 7.653 0.717 RESID 22 (M): N 115.790 115.790 118.539 -2.749 RESID 22 (M): HA 4.160 4.160 4.250 -0.090 RESID 22 (M): CA 58.440 58.440 58.590 -0.150 RESID 22 (M): H 8.090 8.090 7.630 0.460 RESID 23 (L): N 120.400 120.400 118.980 1.420 RESID 23 (L): H 7.490 7.490 7.544 -0.054 RESID 24 (I): N 120.840 120.840 120.473 0.367 RESID 24 (I): HA 3.520 3.520 3.972 -0.452 RESID 24 (I): CA 67.190 67.190 63.419 3.771 RESID 24 (I): CB 38.440 38.440 39.324 -0.884 RESID 24 (I): H 8.630 8.630 8.213 0.417 RESID 25 (E): N 119.380 119.380 119.169 0.211 RESID 25 (E): H 8.550 8.550 7.737 0.813 RESID 26 (D): N 119.700 119.700 118.229 1.471 RESID 26 (D): H 8.890 8.890 7.844 1.046 RESID 27 (T): N 117.460 117.460 117.193 0.267 RESID 27 (T): HA 4.270 4.270 4.116 0.154 RESID 27 (T): CA 68.890 68.890 65.751 3.139 RESID 27 (T): H 8.100 8.100 7.577 0.523 RESID 28 (L): N 120.440 120.440 123.122 -2.682 RESID 28 (L): HA 3.920 3.920 4.228 -0.308 RESID 28 (L): CA 58.440 58.440 58.062 0.378 RESID 28 (L): H 8.610 8.610 7.911 0.699 RESID 29 (C): N 116.920 116.920 117.561 -0.641 RESID 29 (C): H 8.180 8.180 7.718 0.462 RESID 30 (E): N 122.820 122.820 120.422 2.398 RESID 30 (E): HA 4.160 4.160 4.283 -0.123 RESID 30 (E): CA 59.690 59.690 58.270 1.420 RESID 30 (E): H 8.060 8.060 8.090 -0.030 RESID 31 (L): N 116.980 116.980 117.861 -0.881 RESID 31 (L): H 7.660 7.660 8.349 -0.689 RESID 32 (G): N 105.410 105.410 105.389 0.021 RESID 32 (G): H 7.600 7.600 8.051 -0.451 RESID 33 (H): N 119.380 119.380 117.428 1.952 RESID 33 (H): HA 5.130 5.130 4.219 0.911 RESID 33 (H): CA 56.350 56.350 58.512 -2.162 RESID 33 (H): CB 33.470 33.470 30.435 3.035 RESID 33 (H): H 7.780 7.780 7.754 0.026 RESID 34 (E): N 117.930 117.930 117.180 0.750 RESID 34 (E): H 8.870 8.870 8.180 0.690 RESID 35 (V): N 125.860 125.860 120.807 5.053 RESID 35 (V): HA 4.710 4.710 4.237 0.473 RESID 35 (V): H 8.870 8.870 8.034 0.836 RESID 36 (A): N 132.950 132.950 130.541 2.409 RESID 36 (A): HA 4.200 4.200 4.551 -0.351 RESID 36 (A): CB 23.860 23.860 20.759 3.102 RESID 36 (A): H 9.110 9.110 8.246 0.864 RESID 37 (A): N 115.420 115.420 120.319 -4.899 RESID 37 (A): H 7.480 7.480 8.050 -0.571 RESID 38 (T): N 112.980 112.980 114.404 -1.424 RESID 38 (T): H 8.170 8.170 8.211 -0.041 RESID 39 (A): CB 22.610 22.610 18.582 4.028 RESID 40 (S): N 113.630 113.630 115.939 -2.309 RESID 40 (S): HA 4.450 4.450 4.423 0.027 RESID 40 (S): CA 57.480 57.480 58.807 -1.327 RESID 40 (S): H 8.980 8.980 8.462 0.518 RESID 41 (R): N 117.890 117.890 127.687 -9.797 RESID 41 (R): CB 34.110 34.110 32.765 1.345 RESID 41 (R): H 7.340 7.340 8.596 -1.256 RESID 42 (M): N 123.460 123.460 124.926 -1.466 RESID 42 (M): HA 4.040 4.040 3.835 0.205 RESID 42 (M): H 9.340 9.340 8.615 0.725 RESID 43 (Q): N 117.010 117.010 119.897 -2.887 RESID 43 (Q): H 8.940 8.940 8.400 0.540 RESID 44 (E): N 117.430 117.430 118.841 -1.411 RESID 44 (E): CB 26.690 26.690 29.244 -2.554 RESID 44 (E): H 7.160 7.160 8.542 -1.382 RESID 45 (A): N 121.060 121.060 122.008 -0.948 RESID 45 (A): HA 3.680 3.680 3.969 -0.289 RESID 45 (A): CA 55.940 55.940 55.165 0.775 RESID 45 (A): CB 20.940 20.940 18.282 2.658 RESID 45 (A): H 8.220 8.220 7.935 0.285 RESID 46 (L): N 116.750 116.750 118.731 -1.981 RESID 46 (L): H 8.350 8.350 7.678 0.672 RESID 47 (D): N 117.760 117.760 118.016 -0.256 RESID 47 (D): H 7.400 7.400 8.023 -0.623 RESID 48 (I): N 118.660 118.660 113.350 5.310 RESID 48 (I): H 8.220 8.220 7.932 0.288 RESID 49 (A): N 123.150 123.150 123.467 -0.317 RESID 49 (A): HA 4.040 4.040 3.828 0.212 RESID 49 (A): CA 55.940 55.940 53.896 2.044 RESID 49 (A): CB 18.120 18.120 18.412 -0.291 RESID 49 (A): H 8.610 8.610 7.081 1.529 RESID 50 (R): N 113.110 113.110 118.275 -5.165 RESID 50 (R): CB 26.570 26.570 30.104 -3.534 RESID 50 (R): H 7.440 7.440 7.746 -0.306 RESID 51 (K): N 114.910 114.910 117.539 -2.629 RESID 51 (K): H 7.550 7.550 7.452 0.098 RESID 52 (G): N 108.150 108.150 106.329 1.821 RESID 52 (G): H 8.920 8.920 8.066 0.854 RESID 53 (Q): N 120.450 120.450 121.631 -1.181 RESID 53 (Q): H 8.320 8.320 8.076 0.244 RESID 54 (F): N 119.090 119.090 115.927 3.163 RESID 54 (F): H 7.180 7.180 8.577 -1.397 RESID 55 (D): N 117.290 117.290 116.517 0.773 RESID 55 (D): H 9.330 9.330 7.021 2.309 RESID 56 (I): N 109.550 109.550 118.380 -8.830 RESID 56 (I): HA 5.220 5.220 4.244 0.976 RESID 56 (I): CA 59.690 59.690 59.610 0.080 RESID 56 (I): H 7.690 7.690 7.182 0.508 RESID 57 (A): N 122.390 122.390 125.175 -2.785 RESID 57 (A): HA 5.480 5.480 5.430 0.050 RESID 57 (A): CA 50.940 50.940 51.201 -0.261 RESID 57 (A): H 8.000 8.000 8.233 -0.233 RESID 59 (I): N 122.950 122.950 128.665 -5.715 RESID 59 (I): HA 4.990 4.990 4.767 0.223 RESID 59 (I): CA 57.190 57.190 59.949 -2.759 RESID 59 (I): H 8.930 8.930 8.322 0.608 RESID 60 (D): N 127.320 127.320 124.384 2.936 RESID 60 (D): HA 5.100 5.100 4.792 0.308 RESID 60 (D): CA 55.100 55.100 54.295 0.805 RESID 60 (D): H 8.360 8.360 8.257 0.103 RESID 61 (V): N 121.040 121.040 119.000 2.040 RESID 61 (V): HA 3.700 3.700 3.811 -0.111 RESID 61 (V): CA 64.630 64.630 62.761 1.869 RESID 61 (V): CB 31.590 31.590 30.996 0.594 RESID 61 (V): H 8.540 8.540 8.300 0.240 RESID 63 (L): N 121.830 121.830 121.040 0.790 RESID 63 (L): HA 4.400 4.400 4.609 -0.209 RESID 63 (L): CA 52.810 52.810 54.047 -1.237 RESID 63 (L): H 8.960 8.960 7.573 1.387 RESID 64 (D): N 128.450 128.450 121.006 7.444 RESID 64 (D): HA 4.290 4.290 4.361 -0.071 RESID 64 (D): CA 55.940 55.940 55.395 0.545 RESID 64 (D): CB 40.390 40.390 40.266 0.124 RESID 64 (D): H 9.840 9.840 9.012 0.828 RESID 65 (G): N 133.580 133.580 104.244 29.336 RESID 65 (G): H 8.400 8.400 7.866 0.534 RESID 66 (E): N 121.110 121.110 120.236 0.874 RESID 66 (E): HA 4.920 4.920 4.146 0.774 RESID 66 (E): CA 53.100 53.100 56.590 -3.490 RESID 66 (E): H 7.790 7.790 7.838 -0.048 RESID 69 (Y): N 120.020 120.020 116.330 3.690 RESID 69 (Y): HA 4.410 4.410 4.140 0.270 RESID 69 (Y): CA 60.970 60.970 57.206 3.764 RESID 69 (Y): H 6.480 6.480 7.672 -1.192 RESID 71 (V): N 115.000 115.000 116.844 -1.844 RESID 71 (V): H 7.640 7.640 7.571 0.069 RESID 72 (A): N 122.000 122.000 123.939 -1.939 RESID 72 (A): CB 20.110 20.110 18.513 1.597 RESID 72 (A): H 6.890 6.890 7.720 -0.830 RESID 73 (D): N 116.020 116.020 118.872 -2.852 RESID 73 (D): H 8.610 8.610 7.688 0.922 RESID 74 (I): N 120.950 120.950 119.382 1.568 RESID 74 (I): H 7.060 7.060 7.343 -0.283 RESID 75 (L): N 119.760 119.760 118.858 0.902 RESID 75 (L): H 7.460 7.460 7.532 -0.072 RESID 76 (A): N 121.160 121.160 122.037 -0.877 RESID 76 (A): H 8.910 8.910 8.122 0.788 RESID 77 (E): N 120.340 120.340 116.577 3.763 RESID 77 (E): H 7.800 7.800 8.172 -0.372 RESID 78 (R): N 116.210 116.210 117.591 -1.381 RESID 78 (R): H 7.740 7.740 7.481 0.259 RESID 79 (N): N 116.230 116.230 122.602 -6.372 RESID 79 (N): H 8.030 8.030 8.358 -0.328 RESID 80 (V): N 121.200 121.200 119.785 1.415 RESID 80 (V): H 8.200 8.200 7.626 0.574 RESID 82 (F): N 113.440 113.440 118.938 -5.498 RESID 82 (F): HA 5.690 5.690 4.724 0.966 RESID 82 (F): CA 55.480 55.480 55.779 -0.299 RESID 82 (F): CB 43.610 43.610 40.598 3.012 RESID 82 (F): H 7.310 7.310 7.149 0.161 RESID 83 (I): N 115.230 115.230 118.195 -2.965 RESID 83 (I): HA 4.260 4.260 3.480 0.780 RESID 83 (I): CA 59.690 59.690 60.849 -1.159 RESID 83 (I): H 7.880 7.880 7.636 0.244 RESID 84 (F): N 122.680 122.680 123.930 -1.250 RESID 84 (F): HA 6.190 6.190 5.044 1.146 RESID 84 (F): CA 55.470 55.470 56.025 -0.555 RESID 84 (F): H 8.360 8.360 8.256 0.104 RESID 85 (A): N 123.760 123.760 126.457 -2.697 RESID 85 (A): HA 5.540 5.540 5.345 0.195 RESID 85 (A): CA 50.940 50.940 52.020 -1.080 RESID 85 (A): H 8.570 8.570 8.863 -0.293 RESID 86 (T): N 114.260 114.260 117.113 -2.853 RESID 86 (T): HA 4.290 4.290 4.600 -0.310 RESID 86 (T): CA 56.720 56.720 60.441 -3.721 RESID 86 (T): CB 69.610 69.610 70.461 -0.851 RESID 86 (T): H 8.640 8.640 8.656 -0.016 RESID 87 (G): N 112.830 112.830 110.518 2.312 RESID 87 (G): H 8.590 8.590 8.908 -0.318 RESID 89 (G): N 111.750 111.750 109.450 2.300 RESID 89 (G): H 8.300 8.300 8.443 -0.143 RESID 90 (S): CA 57.970 57.970 58.716 -0.746 RESID 90 (S): H 4.990 4.990 5.355 -0.365 RESID 91 (K): N 122.950 122.950 121.473 1.477 RESID 91 (K): H 8.180 8.180 8.082 0.098 RESID 92 (G): N 109.390 109.390 109.534 -0.144 RESID 92 (G): H 8.320 8.320 8.507 -0.187 RESID 93 (L): N 121.760 121.760 123.435 -1.675 RESID 93 (L): CB 42.970 42.970 41.893 1.077 RESID 93 (L): H 7.910 7.910 7.746 0.164 RESID 94 (D): N 122.710 122.710 121.775 0.935 RESID 94 (D): H 7.650 7.650 7.756 -0.106 RESID 95 (T): N 117.650 117.650 113.595 4.055 RESID 95 (T): H 8.210 8.210 7.706 0.504 RESID 96 (R): N 122.360 122.360 121.847 0.513 RESID 96 (R): H 8.700 8.700 8.885 -0.185 RESID 97 (Y): N 117.080 117.080 115.772 1.308 RESID 97 (Y): CB 39.220 39.220 37.235 1.985 RESID 97 (Y): H 8.000 8.000 8.304 -0.304 RESID 98 (S): N 114.730 114.730 112.937 1.793 RESID 98 (S): H 7.580 7.580 7.738 -0.158 RESID 99 (N): N 117.230 117.230 116.175 1.055 RESID 99 (N): H 8.600 8.600 8.499 0.101 RESID 100 (I): N 124.250 124.250 112.266 11.984 RESID 100 (I): H 7.520 7.520 8.219 -0.699 RESID 102 (L): N 121.060 121.060 117.157 3.903 RESID 102 (L): H 7.870 7.870 7.469 0.401 RESID 103 (L): N 126.970 126.970 114.883 12.087 RESID 103 (L): HA 4.620 4.620 4.681 -0.061 RESID 103 (L): CA 54.690 54.690 55.002 -0.312 RESID 103 (L): H 9.080 9.080 7.933 1.147 RESID 104 (T): N 118.430 118.430 114.606 3.824 RESID 104 (T): HA 4.760 4.760 4.679 0.081 RESID 104 (T): CA 63.440 63.440 62.976 0.464 RESID 104 (T): H 8.430 8.430 8.017 0.413 RESID 105 (K): N 122.030 122.030 118.696 3.334 RESID 105 (K): HA 4.290 4.290 4.866 -0.576 RESID 105 (K): CA 54.690 54.690 55.689 -0.999 RESID 105 (K): H 8.170 8.170 8.107 0.063 RESID 107 (F): N 118.490 118.490 117.472 1.018 RESID 107 (F): H 7.470 7.470 8.082 -0.612 RESID 109 (D): N 124.810 124.810 114.791 10.019 RESID 109 (D): HA 4.710 4.710 4.702 0.008 RESID 109 (D): H 9.130 9.130 8.255 0.875 RESID 110 (S): HA 4.270 4.270 4.275 -0.005 RESID 110 (S): CA 59.690 59.690 59.861 -0.172 RESID 111 (E): N 123.780 123.780 123.118 0.662 RESID 111 (E): HA 4.060 4.060 3.987 0.073 RESID 111 (E): CA 58.440 58.440 59.721 -1.281 RESID 111 (E): H 7.410 7.410 8.661 -1.251 RESID 112 (L): N 120.180 120.180 116.372 3.808 RESID 112 (L): HA 3.900 3.900 3.932 -0.032 RESID 112 (L): CA 58.440 58.440 57.769 0.671 RESID 112 (L): H 7.670 7.670 7.771 -0.101 RESID 113 (E): N 118.380 118.380 119.270 -0.890 RESID 113 (E): HA 3.730 3.730 3.785 -0.055 RESID 113 (E): CA 60.940 60.940 59.429 1.511 RESID 113 (E): H 8.530 8.530 8.347 0.183 RESID 114 (A): N 117.790 117.790 120.859 -3.069 RESID 114 (A): HA 4.140 4.140 4.136 0.004 RESID 114 (A): CA 55.540 55.540 54.887 0.653 RESID 114 (A): CB 18.440 18.440 18.929 -0.489 RESID 114 (A): H 7.480 7.480 7.929 -0.450 RESID 115 (V): N 116.000 116.000 110.963 5.037 RESID 115 (V): HA 4.030 4.030 4.195 -0.165 RESID 115 (V): CA 65.940 65.940 63.709 2.231 RESID 115 (V): H 7.540 7.540 7.940 -0.400 RESID 116 (L): HA 4.280 4.280 4.481 -0.201 RESID 116 (L): CA 57.570 57.570 56.658 0.912 RESID 117 (V): N 119.140 119.140 118.354 0.786 RESID 117 (V): H 8.200 8.200 7.636 0.564 RESID 120 (S): N 115.730 115.730 112.745 2.985 RESID 120 (S): H 7.780 7.780 7.470 0.310 RESID 121 (K): N 120.870 120.870 120.594 0.276 RESID 121 (K): H 7.540 7.540 8.441 -0.901 RESID 122 (E): N 120.160 120.160 120.147 0.013 RESID 122 (E): H 8.140 8.140 8.745 -0.605 N HA C CA CB H RESID 5 (T): 5.196 ----- ----- ----- ----- 0.166 RESID 6 (E): 3.731 ----- ----- ----- ----- -0.257 RESID 7 (R): 2.517 ----- ----- ----- ----- 0.592 RESID 8 (R): 5.080 -0.119 ----- ----- ----- -0.114 RESID 9 (L): 6.908 0.347 ----- ----- ----- 2.618 RESID 10 (R): -2.640 0.431 ----- 2.124 ----- 1.430 RESID 11 (V): 5.685 0.596 ----- ----- ----- 0.752 RESID 12 (L): 0.610 0.085 ----- ----- ----- -0.986 RESID 13 (V): 2.819 0.313 ----- ----- ----- 0.118 RESID 14 (V): 5.431 0.100 ----- ----- ----- -0.284 RESID 15 (E): -3.254 -0.091 ----- ----- ----- -0.682 RESID 16 (D): 1.409 0.140 ----- ----- ----- 0.573 RESID 17 (E): ----- -0.086 ----- -0.707 ----- ----- RESID 18 (S): 7.401 0.087 ----- ----- ----- 0.077 RESID 19 (M): -2.700 ----- ----- ----- ----- 0.945 RESID 20 (I): 0.901 ----- ----- ----- ----- -0.740 RESID 21 (A): 0.906 ----- ----- ----- 0.552 0.717 RESID 22 (M): -2.749 -0.090 ----- -0.150 ----- 0.460 RESID 23 (L): 1.420 ----- ----- ----- ----- -0.054 RESID 24 (I): 0.367 -0.452 ----- 3.771 -0.884 0.417 RESID 25 (E): 0.211 ----- ----- ----- ----- 0.813 RESID 26 (D): 1.471 ----- ----- ----- ----- 1.046 RESID 27 (T): 0.267 0.154 ----- 3.139 ----- 0.523 RESID 28 (L): -2.682 -0.308 ----- 0.378 ----- 0.699 RESID 29 (C): -0.641 ----- ----- ----- ----- 0.462 RESID 30 (E): 2.398 -0.123 ----- 1.420 ----- -0.030 RESID 31 (L): -0.881 ----- ----- ----- ----- -0.689 RESID 32 (G): 0.021 ----- ----- ----- ----- -0.451 RESID 33 (H): 1.952 0.911 ----- -2.162 3.035 0.026 RESID 34 (E): 0.750 ----- ----- ----- ----- 0.690 RESID 35 (V): 5.053 0.473 ----- ----- ----- 0.836 RESID 36 (A): 2.409 -0.351 ----- ----- 3.102 0.864 RESID 37 (A): -4.899 ----- ----- ----- ----- -0.571 RESID 38 (T): -1.424 ----- ----- ----- ----- -0.041 RESID 39 (A): ----- ----- ----- ----- 4.028 ----- RESID 40 (S): -2.309 0.027 ----- -1.327 ----- 0.518 RESID 41 (R): -9.797 ----- ----- ----- 1.345 -1.256 RESID 42 (M): -1.466 0.205 ----- ----- ----- 0.725 RESID 43 (Q): -2.887 ----- ----- ----- ----- 0.540 RESID 44 (E): -1.411 ----- ----- ----- -2.554 -1.382 RESID 45 (A): -0.948 -0.289 ----- 0.775 2.658 0.285 RESID 46 (L): -1.981 ----- ----- ----- ----- 0.672 RESID 47 (D): -0.256 ----- ----- ----- ----- -0.623 RESID 48 (I): 5.310 ----- ----- ----- ----- 0.288 RESID 49 (A): -0.317 0.212 ----- 2.044 -0.291 1.529 RESID 50 (R): -5.165 ----- ----- ----- -3.534 -0.306 RESID 51 (K): -2.629 ----- ----- ----- ----- 0.098 RESID 52 (G): 1.821 ----- ----- ----- ----- 0.854 RESID 53 (Q): -1.181 ----- ----- ----- ----- 0.244 RESID 54 (F): 3.163 ----- ----- ----- ----- -1.397 RESID 55 (D): 0.773 ----- ----- ----- ----- 2.309 RESID 56 (I): -8.830 0.976 ----- 0.080 ----- 0.508 RESID 57 (A): -2.785 0.050 ----- -0.261 ----- -0.233 RESID 59 (I): -5.715 0.223 ----- -2.759 ----- 0.608 RESID 60 (D): 2.936 0.308 ----- 0.805 ----- 0.103 RESID 61 (V): 2.040 -0.111 ----- 1.869 0.594 0.240 RESID 63 (L): 0.790 -0.209 ----- -1.237 ----- 1.387 RESID 64 (D): 7.444 -0.071 ----- 0.545 0.124 0.828 RESID 65 (G): 29.336 ----- ----- ----- ----- 0.534 RESID 66 (E): 0.874 0.774 ----- -3.490 ----- -0.048 RESID 69 (Y): 3.690 0.270 ----- 3.764 ----- -1.192 RESID 71 (V): -1.844 ----- ----- ----- ----- 0.069 RESID 72 (A): -1.939 ----- ----- ----- 1.597 -0.830 RESID 73 (D): -2.852 ----- ----- ----- ----- 0.922 RESID 74 (I): 1.568 ----- ----- ----- ----- -0.283 RESID 75 (L): 0.902 ----- ----- ----- ----- -0.072 RESID 76 (A): -0.877 ----- ----- ----- ----- 0.788 RESID 77 (E): 3.763 ----- ----- ----- ----- -0.372 RESID 78 (R): -1.381 ----- ----- ----- ----- 0.259 RESID 79 (N): -6.372 ----- ----- ----- ----- -0.328 RESID 80 (V): 1.415 ----- ----- ----- ----- 0.574 RESID 82 (F): -5.498 0.966 ----- -0.299 3.012 0.161 RESID 83 (I): -2.965 0.780 ----- -1.159 ----- 0.244 RESID 84 (F): -1.250 1.146 ----- -0.555 ----- 0.104 RESID 85 (A): -2.697 0.195 ----- -1.080 ----- -0.293 RESID 86 (T): -2.853 -0.310 ----- -3.721 -0.851 -0.016 RESID 87 (G): 2.312 ----- ----- ----- ----- -0.318 RESID 89 (G): 2.300 ----- ----- ----- ----- -0.143 RESID 90 (S): ----- ----- ----- -0.746 ----- -0.365 RESID 91 (K): 1.477 ----- ----- ----- ----- 0.098 RESID 92 (G): -0.144 ----- ----- ----- ----- -0.187 RESID 93 (L): -1.675 ----- ----- ----- 1.077 0.164 RESID 94 (D): 0.935 ----- ----- ----- ----- -0.106 RESID 95 (T): 4.055 ----- ----- ----- ----- 0.504 RESID 96 (R): 0.513 ----- ----- ----- ----- -0.185 RESID 97 (Y): 1.308 ----- ----- ----- 1.985 -0.304 RESID 98 (S): 1.793 ----- ----- ----- ----- -0.158 RESID 99 (N): 1.055 ----- ----- ----- ----- 0.101 RESID 100 (I): 11.984 ----- ----- ----- ----- -0.699 RESID 102 (L): 3.903 ----- ----- ----- ----- 0.401 RESID 103 (L): 12.087 -0.061 ----- -0.312 ----- 1.147 RESID 104 (T): 3.824 0.081 ----- 0.464 ----- 0.413 RESID 105 (K): 3.334 -0.576 ----- -0.999 ----- 0.063 RESID 107 (F): 1.018 ----- ----- ----- ----- -0.612 RESID 109 (D): 10.019 0.008 ----- ----- ----- 0.875 RESID 110 (S): ----- -0.005 ----- -0.172 ----- ----- RESID 111 (E): 0.662 0.073 ----- -1.281 ----- -1.251 RESID 112 (L): 3.808 -0.032 ----- 0.671 ----- -0.101 RESID 113 (E): -0.890 -0.055 ----- 1.511 ----- 0.183 RESID 114 (A): -3.069 0.004 ----- 0.653 -0.489 -0.450 RESID 115 (V): 5.037 -0.165 ----- 2.231 ----- -0.400 RESID 116 (L): ----- -0.201 ----- 0.912 ----- ----- RESID 117 (V): 0.786 ----- ----- ----- ----- 0.564 RESID 120 (S): 2.985 ----- ----- ----- ----- 0.310 RESID 121 (K): 0.276 ----- ----- ----- ----- -0.901 RESID 122 (E): 0.013 ----- ----- ----- ----- -0.605 DATA CS_STAT_INFO N RMS: 4.745 ppm Count: 102 Average Difference: -1.017 +/- 4.658 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 50 Average Difference: -0.129 +/- 0.382 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: 1.762 ppm Count: 36 Average Difference: -0.132 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 2.137 ppm Count: 18 Average Difference: -0.806 +/- 2.036 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 103 Average Difference: -0.143 +/- 0.697 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 122.358 -0.838 RESID 4 (M): H 8.450 8.450 8.366 0.084 RESID 5 (T): N 115.270 115.270 115.728 -0.458 RESID 5 (T): H 8.090 8.090 8.389 -0.299 RESID 6 (E): N 123.580 123.580 119.643 3.937 RESID 6 (E): H 8.430 8.430 8.616 -0.186 RESID 7 (R): N 120.850 120.850 119.074 1.776 RESID 7 (R): H 8.030 8.030 8.581 -0.551 RESID 8 (R): N 125.410 125.410 120.126 5.284 RESID 8 (R): HA 4.370 4.370 4.267 0.103 RESID 8 (R): H 8.310 8.310 8.190 0.120 RESID 9 (L): N 130.330 130.330 121.561 8.769 RESID 9 (L): HA 4.610 4.610 5.339 -0.729 RESID 9 (L): H 11.100 11.100 8.061 3.039 RESID 10 (R): N 121.420 121.420 123.698 -2.278 RESID 10 (R): HA 5.010 5.010 4.811 0.199 RESID 10 (R): CA 55.940 55.940 55.164 0.776 RESID 10 (R): H 9.620 9.620 9.822 -0.202 RESID 11 (V): N 125.110 125.110 121.501 3.609 RESID 11 (V): HA 4.970 4.970 4.590 0.380 RESID 11 (V): H 9.210 9.210 8.375 0.835 RESID 12 (L): N 130.050 130.050 130.412 -0.362 RESID 12 (L): HA 4.780 4.780 4.789 -0.009 RESID 12 (L): H 8.260 8.260 8.859 -0.599 RESID 13 (V): N 128.060 128.060 124.863 3.197 RESID 13 (V): HA 4.610 4.610 4.340 0.270 RESID 13 (V): H 8.330 8.330 7.896 0.434 RESID 14 (V): N 128.470 128.470 119.406 9.064 RESID 14 (V): HA 4.700 4.700 4.686 0.014 RESID 14 (V): H 8.840 8.840 9.037 -0.197 RESID 15 (E): N 124.840 124.840 123.975 0.865 RESID 15 (E): HA 4.620 4.620 4.496 0.124 RESID 15 (E): H 7.950 7.950 8.313 -0.363 RESID 16 (D): N 125.840 125.840 122.979 2.861 RESID 16 (D): HA 4.540 4.540 4.473 0.067 RESID 16 (D): H 9.360 9.360 8.828 0.532 RESID 17 (E): HA 4.290 4.290 4.556 -0.267 RESID 17 (E): CA 55.540 55.540 55.154 0.386 RESID 18 (S): N 124.990 124.990 116.270 8.720 RESID 18 (S): HA 4.610 4.610 4.525 0.085 RESID 18 (S): H 8.820 8.820 8.816 0.004 RESID 19 (M): N 119.940 119.940 121.979 -2.039 RESID 19 (M): H 9.030 9.030 7.967 1.063 RESID 20 (I): N 118.700 118.700 117.544 1.156 RESID 20 (I): H 7.200 7.200 7.924 -0.724 RESID 21 (A): N 123.500 123.500 123.745 -0.245 RESID 21 (A): CB 18.860 18.860 18.856 0.004 RESID 21 (A): H 8.370 8.370 7.424 0.946 RESID 22 (M): N 115.790 115.790 119.134 -3.344 RESID 22 (M): HA 4.160 4.160 4.230 -0.070 RESID 22 (M): CA 58.440 58.440 58.435 0.005 RESID 22 (M): H 8.090 8.090 7.657 0.433 RESID 23 (L): N 120.400 120.400 119.370 1.030 RESID 23 (L): H 7.490 7.490 7.584 -0.094 RESID 24 (I): N 120.840 120.840 121.856 -1.016 RESID 24 (I): HA 3.520 3.520 4.226 -0.706 RESID 24 (I): CA 67.190 67.190 63.221 3.969 RESID 24 (I): CB 38.440 38.440 39.366 -0.926 RESID 24 (I): H 8.630 8.630 8.684 -0.054 RESID 25 (E): N 119.380 119.380 119.658 -0.278 RESID 25 (E): H 8.550 8.550 7.859 0.691 RESID 26 (D): N 119.700 119.700 116.834 2.866 RESID 26 (D): H 8.890 8.890 7.884 1.006 RESID 27 (T): N 117.460 117.460 115.667 1.793 RESID 27 (T): HA 4.270 4.270 4.115 0.155 RESID 27 (T): CA 68.890 68.890 64.876 4.014 RESID 27 (T): H 8.100 8.100 7.691 0.409 RESID 28 (L): N 120.440 120.440 123.210 -2.770 RESID 28 (L): HA 3.920 3.920 4.455 -0.535 RESID 28 (L): CA 58.440 58.440 57.306 1.134 RESID 28 (L): H 8.610 8.610 8.752 -0.142 RESID 29 (C): N 116.920 116.920 116.667 0.253 RESID 29 (C): H 8.180 8.180 7.951 0.229 RESID 30 (E): N 122.820 122.820 121.427 1.393 RESID 30 (E): HA 4.160 4.160 4.190 -0.030 RESID 30 (E): CA 59.690 59.690 58.803 0.886 RESID 30 (E): H 8.060 8.060 7.699 0.361 RESID 31 (L): N 116.980 116.980 118.069 -1.089 RESID 31 (L): H 7.660 7.660 7.437 0.223 RESID 32 (G): N 105.410 105.410 105.269 0.141 RESID 32 (G): H 7.600 7.600 7.813 -0.213 RESID 33 (H): N 119.380 119.380 116.815 2.565 RESID 33 (H): HA 5.130 5.130 4.316 0.814 RESID 33 (H): CA 56.350 56.350 57.721 -1.371 RESID 33 (H): CB 33.470 33.470 30.183 3.287 RESID 33 (H): H 7.780 7.780 7.697 0.083 RESID 34 (E): N 117.930 117.930 120.595 -2.665 RESID 34 (E): H 8.870 8.870 8.436 0.434 RESID 35 (V): N 125.860 125.860 120.937 4.923 RESID 35 (V): HA 4.710 4.710 4.269 0.441 RESID 35 (V): H 8.870 8.870 7.979 0.891 RESID 36 (A): N 132.950 132.950 129.801 3.149 RESID 36 (A): HA 4.200 4.200 5.544 -1.344 RESID 36 (A): CB 23.860 23.860 20.970 2.890 RESID 36 (A): H 9.110 9.110 8.330 0.780 RESID 37 (A): N 115.420 115.420 125.765 -10.345 RESID 37 (A): H 7.480 7.480 8.189 -0.709 RESID 38 (T): N 112.980 112.980 112.809 0.171 RESID 38 (T): H 8.170 8.170 8.145 0.025 RESID 39 (A): CB 22.610 22.610 18.971 3.639 RESID 40 (S): N 113.630 113.630 115.935 -2.305 RESID 40 (S): HA 4.450 4.450 4.349 0.101 RESID 40 (S): CA 57.480 57.480 58.910 -1.430 RESID 40 (S): H 8.980 8.980 8.501 0.479 RESID 41 (R): N 117.890 117.890 128.038 -10.148 RESID 41 (R): CB 34.110 34.110 32.534 1.576 RESID 41 (R): H 7.340 7.340 8.299 -0.959 RESID 42 (M): N 123.460 123.460 125.594 -2.134 RESID 42 (M): HA 4.040 4.040 3.545 0.495 RESID 42 (M): H 9.340 9.340 8.860 0.480 RESID 43 (Q): N 117.010 117.010 118.902 -1.892 RESID 43 (Q): H 8.940 8.940 8.120 0.820 RESID 44 (E): N 117.430 117.430 119.030 -1.600 RESID 44 (E): CB 26.690 26.690 28.636 -1.946 RESID 44 (E): H 7.160 7.160 7.965 -0.805 RESID 45 (A): N 121.060 121.060 122.669 -1.609 RESID 45 (A): HA 3.680 3.680 3.939 -0.259 RESID 45 (A): CA 55.940 55.940 55.000 0.940 RESID 45 (A): CB 20.940 20.940 18.268 2.672 RESID 45 (A): H 8.220 8.220 8.535 -0.315 RESID 46 (L): N 116.750 116.750 118.530 -1.780 RESID 46 (L): H 8.350 8.350 7.879 0.471 RESID 47 (D): N 117.760 117.760 118.022 -0.262 RESID 47 (D): H 7.400 7.400 7.980 -0.580 RESID 48 (I): N 118.660 118.660 114.572 4.088 RESID 48 (I): H 8.220 8.220 7.926 0.294 RESID 49 (A): N 123.150 123.150 123.951 -0.801 RESID 49 (A): HA 4.040 4.040 4.074 -0.034 RESID 49 (A): CA 55.940 55.940 53.717 2.223 RESID 49 (A): CB 18.120 18.120 19.162 -1.042 RESID 49 (A): H 8.610 8.610 7.296 1.314 RESID 50 (R): N 113.110 113.110 118.996 -5.886 RESID 50 (R): CB 26.570 26.570 30.075 -3.505 RESID 50 (R): H 7.440 7.440 7.917 -0.477 RESID 51 (K): N 114.910 114.910 118.652 -3.742 RESID 51 (K): H 7.550 7.550 7.587 -0.037 RESID 52 (G): N 108.150 108.150 106.665 1.485 RESID 52 (G): H 8.920 8.920 8.256 0.664 RESID 53 (Q): N 120.450 120.450 116.278 4.172 RESID 53 (Q): H 8.320 8.320 8.035 0.285 RESID 54 (F): N 119.090 119.090 116.509 2.581 RESID 54 (F): H 7.180 7.180 7.698 -0.518 RESID 55 (D): N 117.290 117.290 121.716 -4.426 RESID 55 (D): H 9.330 9.330 8.108 1.222 RESID 56 (I): N 109.550 109.550 118.219 -8.669 RESID 56 (I): HA 5.220 5.220 4.487 0.733 RESID 56 (I): CA 59.690 59.690 60.174 -0.484 RESID 56 (I): H 7.690 7.690 8.464 -0.774 RESID 57 (A): N 122.390 122.390 125.319 -2.929 RESID 57 (A): HA 5.480 5.480 5.238 0.242 RESID 57 (A): CA 50.940 50.940 51.372 -0.432 RESID 57 (A): H 8.000 8.000 8.432 -0.432 RESID 59 (I): N 122.950 122.950 128.027 -5.077 RESID 59 (I): HA 4.990 4.990 4.767 0.223 RESID 59 (I): CA 57.190 57.190 57.803 -0.613 RESID 59 (I): H 8.930 8.930 7.170 1.760 RESID 60 (D): N 127.320 127.320 123.521 3.799 RESID 60 (D): HA 5.100 5.100 4.617 0.483 RESID 60 (D): CA 55.100 55.100 54.434 0.666 RESID 60 (D): H 8.360 8.360 7.320 1.040 RESID 61 (V): N 121.040 121.040 117.096 3.944 RESID 61 (V): HA 3.700 3.700 3.855 -0.155 RESID 61 (V): CA 64.630 64.630 63.352 1.278 RESID 61 (V): CB 31.590 31.590 32.065 -0.475 RESID 61 (V): H 8.540 8.540 8.620 -0.080 RESID 63 (L): N 121.830 121.830 120.179 1.651 RESID 63 (L): HA 4.400 4.400 4.645 -0.245 RESID 63 (L): CA 52.810 52.810 54.117 -1.307 RESID 63 (L): H 8.960 8.960 7.639 1.321 RESID 64 (D): N 128.450 128.450 120.212 8.238 RESID 64 (D): HA 4.290 4.290 4.292 -0.002 RESID 64 (D): CA 55.940 55.940 55.811 0.129 RESID 64 (D): CB 40.390 40.390 40.156 0.234 RESID 64 (D): H 9.840 9.840 9.043 0.797 RESID 65 (G): N 133.580 133.580 104.851 28.729 RESID 65 (G): H 8.400 8.400 7.994 0.406 RESID 66 (E): N 121.110 121.110 120.631 0.479 RESID 66 (E): HA 4.920 4.920 4.026 0.894 RESID 66 (E): CA 53.100 53.100 56.393 -3.293 RESID 66 (E): H 7.790 7.790 8.187 -0.397 RESID 69 (Y): N 120.020 120.020 115.311 4.709 RESID 69 (Y): HA 4.410 4.410 4.223 0.187 RESID 69 (Y): CA 60.970 60.970 57.510 3.460 RESID 69 (Y): H 6.480 6.480 7.409 -0.929 RESID 71 (V): N 115.000 115.000 121.291 -6.291 RESID 71 (V): H 7.640 7.640 7.718 -0.078 RESID 72 (A): N 122.000 122.000 122.670 -0.670 RESID 72 (A): CB 20.110 20.110 17.793 2.317 RESID 72 (A): H 6.890 6.890 8.038 -1.148 RESID 73 (D): N 116.020 116.020 118.517 -2.497 RESID 73 (D): H 8.610 8.610 7.567 1.043 RESID 74 (I): N 120.950 120.950 120.457 0.493 RESID 74 (I): H 7.060 7.060 7.464 -0.404 RESID 75 (L): N 119.760 119.760 120.220 -0.460 RESID 75 (L): H 7.460 7.460 8.672 -1.212 RESID 76 (A): N 121.160 121.160 119.490 1.670 RESID 76 (A): H 8.910 8.910 7.923 0.987 RESID 77 (E): N 120.340 120.340 117.915 2.425 RESID 77 (E): H 7.800 7.800 8.100 -0.300 RESID 78 (R): N 116.210 116.210 113.520 2.690 RESID 78 (R): H 7.740 7.740 7.354 0.386 RESID 79 (N): N 116.230 116.230 118.061 -1.831 RESID 79 (N): H 8.030 8.030 7.499 0.531 RESID 80 (V): N 121.200 121.200 121.122 0.078 RESID 80 (V): H 8.200 8.200 7.555 0.645 RESID 82 (F): N 113.440 113.440 117.221 -3.781 RESID 82 (F): HA 5.690 5.690 5.058 0.632 RESID 82 (F): CA 55.480 55.480 55.658 -0.178 RESID 82 (F): CB 43.610 43.610 40.562 3.048 RESID 82 (F): H 7.310 7.310 7.273 0.037 RESID 83 (I): N 115.230 115.230 119.085 -3.855 RESID 83 (I): HA 4.260 4.260 3.853 0.407 RESID 83 (I): CA 59.690 59.690 60.045 -0.356 RESID 83 (I): H 7.880 7.880 7.948 -0.068 RESID 84 (F): N 122.680 122.680 123.274 -0.594 RESID 84 (F): HA 6.190 6.190 4.767 1.423 RESID 84 (F): CA 55.470 55.470 57.194 -1.724 RESID 84 (F): H 8.360 8.360 8.435 -0.075 RESID 85 (A): N 123.760 123.760 124.008 -0.248 RESID 85 (A): HA 5.540 5.540 5.459 0.081 RESID 85 (A): CA 50.940 50.940 51.486 -0.546 RESID 85 (A): H 8.570 8.570 7.939 0.631 RESID 86 (T): N 114.260 114.260 114.134 0.126 RESID 86 (T): HA 4.290 4.290 4.507 -0.217 RESID 86 (T): CA 56.720 56.720 61.876 -5.156 RESID 86 (T): CB 69.610 69.610 69.750 -0.140 RESID 86 (T): H 8.640 8.640 8.791 -0.151 RESID 87 (G): N 112.830 112.830 110.588 2.242 RESID 87 (G): H 8.590 8.590 8.842 -0.252 RESID 89 (G): N 111.750 111.750 107.150 4.600 RESID 89 (G): H 8.300 8.300 7.634 0.666 RESID 90 (S): CA 57.970 57.970 59.394 -1.424 RESID 90 (S): H 4.990 4.990 8.327 -3.337 RESID 91 (K): N 122.950 122.950 118.749 4.201 RESID 91 (K): H 8.180 8.180 7.359 0.821 RESID 92 (G): N 109.390 109.390 107.520 1.870 RESID 92 (G): H 8.320 8.320 8.318 0.002 RESID 93 (L): N 121.760 121.760 118.717 3.043 RESID 93 (L): CB 42.970 42.970 42.312 0.658 RESID 93 (L): H 7.910 7.910 7.462 0.448 RESID 94 (D): N 122.710 122.710 121.512 1.198 RESID 94 (D): H 7.650 7.650 8.391 -0.741 RESID 95 (T): N 117.650 117.650 114.313 3.337 RESID 95 (T): H 8.210 8.210 8.118 0.092 RESID 96 (R): N 122.360 122.360 120.877 1.483 RESID 96 (R): H 8.700 8.700 8.499 0.201 RESID 97 (Y): N 117.080 117.080 118.885 -1.805 RESID 97 (Y): CB 39.220 39.220 39.027 0.193 RESID 97 (Y): H 8.000 8.000 7.730 0.270 RESID 98 (S): N 114.730 114.730 110.095 4.635 RESID 98 (S): H 7.580 7.580 8.301 -0.721 RESID 99 (N): N 117.230 117.230 117.985 -0.755 RESID 99 (N): H 8.600 8.600 8.762 -0.162 RESID 100 (I): N 124.250 124.250 113.341 10.909 RESID 100 (I): H 7.520 7.520 8.377 -0.857 RESID 102 (L): N 121.060 121.060 119.530 1.530 RESID 102 (L): H 7.870 7.870 7.552 0.318 RESID 103 (L): N 126.970 126.970 114.364 12.606 RESID 103 (L): HA 4.620 4.620 4.772 -0.152 RESID 103 (L): CA 54.690 54.690 54.801 -0.112 RESID 103 (L): H 9.080 9.080 8.002 1.078 RESID 104 (T): N 118.430 118.430 115.053 3.377 RESID 104 (T): HA 4.760 4.760 4.519 0.241 RESID 104 (T): CA 63.440 63.440 61.153 2.287 RESID 104 (T): H 8.430 8.430 8.308 0.122 RESID 105 (K): N 122.030 122.030 119.363 2.667 RESID 105 (K): HA 4.290 4.290 4.230 0.060 RESID 105 (K): CA 54.690 54.690 54.825 -0.135 RESID 105 (K): H 8.170 8.170 8.173 -0.003 RESID 107 (F): N 118.490 118.490 112.749 5.741 RESID 107 (F): H 7.470 7.470 7.887 -0.417 RESID 109 (D): N 124.810 124.810 114.357 10.453 RESID 109 (D): HA 4.710 4.710 4.628 0.082 RESID 109 (D): H 9.130 9.130 8.094 1.036 RESID 110 (S): HA 4.270 4.270 4.457 -0.187 RESID 110 (S): CA 59.690 59.690 59.521 0.169 RESID 111 (E): N 123.780 123.780 122.891 0.889 RESID 111 (E): HA 4.060 4.060 3.847 0.213 RESID 111 (E): CA 58.440 58.440 59.742 -1.302 RESID 111 (E): H 7.410 7.410 8.775 -1.365 RESID 112 (L): N 120.180 120.180 115.766 4.414 RESID 112 (L): HA 3.900 3.900 4.049 -0.149 RESID 112 (L): CA 58.440 58.440 57.861 0.579 RESID 112 (L): H 7.670 7.670 7.721 -0.051 RESID 113 (E): N 118.380 118.380 120.225 -1.845 RESID 113 (E): HA 3.730 3.730 3.836 -0.106 RESID 113 (E): CA 60.940 60.940 59.753 1.187 RESID 113 (E): H 8.530 8.530 8.503 0.027 RESID 114 (A): N 117.790 117.790 120.911 -3.121 RESID 114 (A): HA 4.140 4.140 4.076 0.064 RESID 114 (A): CA 55.540 55.540 54.984 0.556 RESID 114 (A): CB 18.440 18.440 18.606 -0.166 RESID 114 (A): H 7.480 7.480 7.603 -0.123 RESID 115 (V): N 116.000 116.000 114.440 1.560 RESID 115 (V): HA 4.030 4.030 4.063 -0.033 RESID 115 (V): CA 65.940 65.940 63.916 2.025 RESID 115 (V): H 7.540 7.540 7.482 0.058 RESID 116 (L): HA 4.280 4.280 4.465 -0.185 RESID 116 (L): CA 57.570 57.570 56.647 0.923 RESID 117 (V): N 119.140 119.140 113.744 5.396 RESID 117 (V): H 8.200 8.200 7.949 0.251 RESID 120 (S): N 115.730 115.730 115.859 -0.129 RESID 120 (S): H 7.780 7.780 7.463 0.317 RESID 121 (K): N 120.870 120.870 122.969 -2.099 RESID 121 (K): H 7.540 7.540 8.273 -0.733 RESID 122 (E): N 120.160 120.160 120.541 -0.381 RESID 122 (E): H 8.140 8.140 8.335 -0.195 N HA C CA CB H RESID 5 (T): -0.458 ----- ----- ----- ----- -0.299 RESID 6 (E): 3.937 ----- ----- ----- ----- -0.186 RESID 7 (R): 1.776 ----- ----- ----- ----- -0.551 RESID 8 (R): 5.284 0.103 ----- ----- ----- 0.120 RESID 9 (L): 8.769 -0.729 ----- ----- ----- 3.039 RESID 10 (R): -2.278 0.199 ----- 0.776 ----- -0.202 RESID 11 (V): 3.609 0.380 ----- ----- ----- 0.835 RESID 12 (L): -0.362 -0.009 ----- ----- ----- -0.599 RESID 13 (V): 3.197 0.270 ----- ----- ----- 0.434 RESID 14 (V): 9.064 0.014 ----- ----- ----- -0.197 RESID 15 (E): 0.865 0.124 ----- ----- ----- -0.363 RESID 16 (D): 2.861 0.067 ----- ----- ----- 0.532 RESID 17 (E): ----- -0.267 ----- 0.386 ----- ----- RESID 18 (S): 8.720 0.085 ----- ----- ----- 0.004 RESID 19 (M): -2.039 ----- ----- ----- ----- 1.063 RESID 20 (I): 1.156 ----- ----- ----- ----- -0.724 RESID 21 (A): -0.245 ----- ----- ----- 0.004 0.946 RESID 22 (M): -3.344 -0.070 ----- 0.005 ----- 0.433 RESID 23 (L): 1.030 ----- ----- ----- ----- -0.094 RESID 24 (I): -1.016 -0.706 ----- 3.969 -0.926 -0.054 RESID 25 (E): -0.278 ----- ----- ----- ----- 0.691 RESID 26 (D): 2.866 ----- ----- ----- ----- 1.006 RESID 27 (T): 1.793 0.155 ----- 4.014 ----- 0.409 RESID 28 (L): -2.770 -0.535 ----- 1.134 ----- -0.142 RESID 29 (C): 0.253 ----- ----- ----- ----- 0.229 RESID 30 (E): 1.393 -0.030 ----- 0.886 ----- 0.361 RESID 31 (L): -1.089 ----- ----- ----- ----- 0.223 RESID 32 (G): 0.141 ----- ----- ----- ----- -0.213 RESID 33 (H): 2.565 0.814 ----- -1.371 3.287 0.083 RESID 34 (E): -2.665 ----- ----- ----- ----- 0.434 RESID 35 (V): 4.923 0.441 ----- ----- ----- 0.891 RESID 36 (A): 3.149 -1.344 ----- ----- 2.890 0.780 RESID 37 (A): -10.345 ----- ----- ----- ----- -0.709 RESID 38 (T): 0.171 ----- ----- ----- ----- 0.025 RESID 39 (A): ----- ----- ----- ----- 3.639 ----- RESID 40 (S): -2.305 0.101 ----- -1.430 ----- 0.479 RESID 41 (R): -10.148 ----- ----- ----- 1.576 -0.959 RESID 42 (M): -2.134 0.495 ----- ----- ----- 0.480 RESID 43 (Q): -1.892 ----- ----- ----- ----- 0.820 RESID 44 (E): -1.600 ----- ----- ----- -1.946 -0.805 RESID 45 (A): -1.609 -0.259 ----- 0.940 2.672 -0.315 RESID 46 (L): -1.780 ----- ----- ----- ----- 0.471 RESID 47 (D): -0.262 ----- ----- ----- ----- -0.580 RESID 48 (I): 4.088 ----- ----- ----- ----- 0.294 RESID 49 (A): -0.801 -0.034 ----- 2.223 -1.042 1.314 RESID 50 (R): -5.886 ----- ----- ----- -3.505 -0.477 RESID 51 (K): -3.742 ----- ----- ----- ----- -0.037 RESID 52 (G): 1.485 ----- ----- ----- ----- 0.664 RESID 53 (Q): 4.172 ----- ----- ----- ----- 0.285 RESID 54 (F): 2.581 ----- ----- ----- ----- -0.518 RESID 55 (D): -4.426 ----- ----- ----- ----- 1.222 RESID 56 (I): -8.669 0.733 ----- -0.484 ----- -0.774 RESID 57 (A): -2.929 0.242 ----- -0.432 ----- -0.432 RESID 59 (I): -5.077 0.223 ----- -0.613 ----- 1.760 RESID 60 (D): 3.799 0.483 ----- 0.666 ----- 1.040 RESID 61 (V): 3.944 -0.155 ----- 1.278 -0.475 -0.080 RESID 63 (L): 1.651 -0.245 ----- -1.307 ----- 1.321 RESID 64 (D): 8.238 -0.002 ----- 0.129 0.234 0.797 RESID 65 (G): 28.729 ----- ----- ----- ----- 0.406 RESID 66 (E): 0.479 0.894 ----- -3.293 ----- -0.397 RESID 69 (Y): 4.709 0.187 ----- 3.460 ----- -0.929 RESID 71 (V): -6.291 ----- ----- ----- ----- -0.078 RESID 72 (A): -0.670 ----- ----- ----- 2.317 -1.148 RESID 73 (D): -2.497 ----- ----- ----- ----- 1.043 RESID 74 (I): 0.493 ----- ----- ----- ----- -0.404 RESID 75 (L): -0.460 ----- ----- ----- ----- -1.212 RESID 76 (A): 1.670 ----- ----- ----- ----- 0.987 RESID 77 (E): 2.425 ----- ----- ----- ----- -0.300 RESID 78 (R): 2.690 ----- ----- ----- ----- 0.386 RESID 79 (N): -1.831 ----- ----- ----- ----- 0.531 RESID 80 (V): 0.078 ----- ----- ----- ----- 0.645 RESID 82 (F): -3.781 0.632 ----- -0.178 3.048 0.037 RESID 83 (I): -3.855 0.407 ----- -0.356 ----- -0.068 RESID 84 (F): -0.594 1.423 ----- -1.724 ----- -0.075 RESID 85 (A): -0.248 0.081 ----- -0.546 ----- 0.631 RESID 86 (T): 0.126 -0.217 ----- -5.156 -0.140 -0.151 RESID 87 (G): 2.242 ----- ----- ----- ----- -0.252 RESID 89 (G): 4.600 ----- ----- ----- ----- 0.666 RESID 90 (S): ----- ----- ----- -1.424 ----- -3.337 RESID 91 (K): 4.201 ----- ----- ----- ----- 0.821 RESID 92 (G): 1.870 ----- ----- ----- ----- 0.002 RESID 93 (L): 3.043 ----- ----- ----- 0.658 0.448 RESID 94 (D): 1.198 ----- ----- ----- ----- -0.741 RESID 95 (T): 3.337 ----- ----- ----- ----- 0.092 RESID 96 (R): 1.483 ----- ----- ----- ----- 0.201 RESID 97 (Y): -1.805 ----- ----- ----- 0.193 0.270 RESID 98 (S): 4.635 ----- ----- ----- ----- -0.721 RESID 99 (N): -0.755 ----- ----- ----- ----- -0.162 RESID 100 (I): 10.909 ----- ----- ----- ----- -0.857 RESID 102 (L): 1.530 ----- ----- ----- ----- 0.318 RESID 103 (L): 12.606 -0.152 ----- -0.112 ----- 1.078 RESID 104 (T): 3.377 0.241 ----- 2.287 ----- 0.122 RESID 105 (K): 2.667 0.060 ----- -0.135 ----- -0.003 RESID 107 (F): 5.741 ----- ----- ----- ----- -0.417 RESID 109 (D): 10.453 0.082 ----- ----- ----- 1.036 RESID 110 (S): ----- -0.187 ----- 0.169 ----- ----- RESID 111 (E): 0.889 0.213 ----- -1.302 ----- -1.365 RESID 112 (L): 4.414 -0.149 ----- 0.579 ----- -0.051 RESID 113 (E): -1.845 -0.106 ----- 1.187 ----- 0.027 RESID 114 (A): -3.121 0.064 ----- 0.556 -0.166 -0.123 RESID 115 (V): 1.560 -0.033 ----- 2.025 ----- 0.058 RESID 116 (L): ----- -0.185 ----- 0.923 ----- ----- RESID 117 (V): 5.396 ----- ----- ----- ----- 0.251 RESID 120 (S): -0.129 ----- ----- ----- ----- 0.317 RESID 121 (K): -2.099 ----- ----- ----- ----- -0.733 RESID 122 (E): -0.381 ----- ----- ----- ----- -0.195 DATA CS_STAT_INFO N RMS: 4.964 ppm Count: 102 Average Difference: -1.115 +/- 4.861 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 50 Average Difference: -0.086 +/- 0.437 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: 1.810 ppm Count: 36 Average Difference: -0.215 +/- 1.822 ppm DATA CS_STAT_INFO CB RMS: 2.048 ppm Count: 18 Average Difference: -0.684 +/- 1.986 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 103 Average Difference: -0.106 +/- 0.762 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 118.284 3.236 RESID 4 (M): H 8.450 8.450 8.437 0.013 RESID 5 (T): N 115.270 115.270 113.702 1.568 RESID 5 (T): H 8.090 8.090 8.060 0.030 RESID 6 (E): N 123.580 123.580 120.148 3.432 RESID 6 (E): H 8.430 8.430 8.699 -0.269 RESID 7 (R): N 120.850 120.850 120.966 -0.116 RESID 7 (R): H 8.030 8.030 8.578 -0.548 RESID 8 (R): N 125.410 125.410 120.427 4.983 RESID 8 (R): HA 4.370 4.370 4.362 0.008 RESID 8 (R): H 8.310 8.310 7.991 0.319 RESID 9 (L): N 130.330 130.330 119.988 10.342 RESID 9 (L): HA 4.610 4.610 4.605 0.005 RESID 9 (L): H 11.100 11.100 8.029 3.071 RESID 10 (R): N 121.420 121.420 119.824 1.596 RESID 10 (R): HA 5.010 5.010 4.608 0.402 RESID 10 (R): CA 55.940 55.940 53.621 2.319 RESID 10 (R): H 9.620 9.620 7.619 2.001 RESID 11 (V): N 125.110 125.110 121.212 3.898 RESID 11 (V): HA 4.970 4.970 4.208 0.762 RESID 11 (V): H 9.210 9.210 8.433 0.777 RESID 12 (L): N 130.050 130.050 129.305 0.745 RESID 12 (L): HA 4.780 4.780 4.542 0.238 RESID 12 (L): H 8.260 8.260 9.087 -0.827 RESID 13 (V): N 128.060 128.060 125.045 3.015 RESID 13 (V): HA 4.610 4.610 4.218 0.392 RESID 13 (V): H 8.330 8.330 8.178 0.152 RESID 14 (V): N 128.470 128.470 120.434 8.036 RESID 14 (V): HA 4.700 4.700 4.623 0.077 RESID 14 (V): H 8.840 8.840 9.209 -0.369 RESID 15 (E): N 124.840 124.840 121.672 3.168 RESID 15 (E): HA 4.620 4.620 4.430 0.190 RESID 15 (E): H 7.950 7.950 8.294 -0.344 RESID 16 (D): N 125.840 125.840 123.562 2.278 RESID 16 (D): HA 4.540 4.540 4.261 0.279 RESID 16 (D): H 9.360 9.360 8.679 0.681 RESID 17 (E): HA 4.290 4.290 4.333 -0.043 RESID 17 (E): CA 55.540 55.540 56.227 -0.687 RESID 18 (S): N 124.990 124.990 118.636 6.354 RESID 18 (S): HA 4.610 4.610 4.457 0.153 RESID 18 (S): H 8.820 8.820 8.665 0.155 RESID 19 (M): N 119.940 119.940 121.409 -1.469 RESID 19 (M): H 9.030 9.030 8.052 0.978 RESID 20 (I): N 118.700 118.700 117.260 1.440 RESID 20 (I): H 7.200 7.200 8.243 -1.043 RESID 21 (A): N 123.500 123.500 123.170 0.330 RESID 21 (A): CB 18.860 18.860 18.288 0.572 RESID 21 (A): H 8.370 8.370 7.524 0.846 RESID 22 (M): N 115.790 115.790 118.245 -2.455 RESID 22 (M): HA 4.160 4.160 4.210 -0.050 RESID 22 (M): CA 58.440 58.440 57.428 1.012 RESID 22 (M): H 8.090 8.090 7.923 0.167 RESID 23 (L): N 120.400 120.400 120.564 -0.164 RESID 23 (L): H 7.490 7.490 7.534 -0.044 RESID 24 (I): N 120.840 120.840 120.699 0.141 RESID 24 (I): HA 3.520 3.520 4.118 -0.598 RESID 24 (I): CA 67.190 67.190 62.938 4.252 RESID 24 (I): CB 38.440 38.440 39.355 -0.915 RESID 24 (I): H 8.630 8.630 8.725 -0.095 RESID 25 (E): N 119.380 119.380 119.775 -0.395 RESID 25 (E): H 8.550 8.550 7.984 0.566 RESID 26 (D): N 119.700 119.700 116.242 3.458 RESID 26 (D): H 8.890 8.890 7.704 1.186 RESID 27 (T): N 117.460 117.460 113.354 4.106 RESID 27 (T): HA 4.270 4.270 4.102 0.168 RESID 27 (T): CA 68.890 68.890 65.392 3.498 RESID 27 (T): H 8.100 8.100 7.261 0.839 RESID 28 (L): N 120.440 120.440 123.710 -3.270 RESID 28 (L): HA 3.920 3.920 4.218 -0.298 RESID 28 (L): CA 58.440 58.440 58.320 0.120 RESID 28 (L): H 8.610 8.610 8.783 -0.173 RESID 29 (C): N 116.920 116.920 116.757 0.163 RESID 29 (C): H 8.180 8.180 7.758 0.422 RESID 30 (E): N 122.820 122.820 117.660 5.160 RESID 30 (E): HA 4.160 4.160 4.222 -0.062 RESID 30 (E): CA 59.690 59.690 57.840 1.851 RESID 30 (E): H 8.060 8.060 7.512 0.548 RESID 31 (L): N 116.980 116.980 119.845 -2.865 RESID 31 (L): H 7.660 7.660 8.234 -0.574 RESID 32 (G): N 105.410 105.410 104.949 0.461 RESID 32 (G): H 7.600 7.600 8.227 -0.627 RESID 33 (H): N 119.380 119.380 118.327 1.053 RESID 33 (H): HA 5.130 5.130 4.339 0.791 RESID 33 (H): CA 56.350 56.350 57.863 -1.513 RESID 33 (H): CB 33.470 33.470 30.127 3.343 RESID 33 (H): H 7.780 7.780 7.621 0.159 RESID 34 (E): N 117.930 117.930 120.108 -2.178 RESID 34 (E): H 8.870 8.870 8.453 0.417 RESID 35 (V): N 125.860 125.860 119.748 6.112 RESID 35 (V): HA 4.710 4.710 4.223 0.487 RESID 35 (V): H 8.870 8.870 8.064 0.806 RESID 36 (A): N 132.950 132.950 130.414 2.536 RESID 36 (A): HA 4.200 4.200 4.360 -0.160 RESID 36 (A): CB 23.860 23.860 19.711 4.149 RESID 36 (A): H 9.110 9.110 8.201 0.909 RESID 37 (A): N 115.420 115.420 119.135 -3.715 RESID 37 (A): H 7.480 7.480 8.034 -0.554 RESID 38 (T): N 112.980 112.980 111.385 1.595 RESID 38 (T): H 8.170 8.170 8.030 0.140 RESID 39 (A): CB 22.610 22.610 18.988 3.622 RESID 40 (S): N 113.630 113.630 115.695 -2.065 RESID 40 (S): HA 4.450 4.450 4.397 0.053 RESID 40 (S): CA 57.480 57.480 58.340 -0.860 RESID 40 (S): H 8.980 8.980 8.483 0.497 RESID 41 (R): N 117.890 117.890 128.114 -10.224 RESID 41 (R): CB 34.110 34.110 32.077 2.033 RESID 41 (R): H 7.340 7.340 8.431 -1.091 RESID 42 (M): N 123.460 123.460 125.602 -2.142 RESID 42 (M): HA 4.040 4.040 3.762 0.278 RESID 42 (M): H 9.340 9.340 8.967 0.373 RESID 43 (Q): N 117.010 117.010 119.827 -2.817 RESID 43 (Q): H 8.940 8.940 8.488 0.452 RESID 44 (E): N 117.430 117.430 118.282 -0.852 RESID 44 (E): CB 26.690 26.690 29.344 -2.654 RESID 44 (E): H 7.160 7.160 8.370 -1.210 RESID 45 (A): N 121.060 121.060 123.197 -2.137 RESID 45 (A): HA 3.680 3.680 3.915 -0.235 RESID 45 (A): CA 55.940 55.940 55.236 0.704 RESID 45 (A): CB 20.940 20.940 18.172 2.768 RESID 45 (A): H 8.220 8.220 8.641 -0.421 RESID 46 (L): N 116.750 116.750 118.237 -1.487 RESID 46 (L): H 8.350 8.350 7.629 0.721 RESID 47 (D): N 117.760 117.760 119.622 -1.862 RESID 47 (D): H 7.400 7.400 7.871 -0.471 RESID 48 (I): N 118.660 118.660 115.879 2.781 RESID 48 (I): H 8.220 8.220 7.523 0.697 RESID 49 (A): N 123.150 123.150 122.707 0.443 RESID 49 (A): HA 4.040 4.040 3.994 0.046 RESID 49 (A): CA 55.940 55.940 53.779 2.160 RESID 49 (A): CB 18.120 18.120 19.396 -1.276 RESID 49 (A): H 8.610 8.610 7.522 1.088 RESID 50 (R): N 113.110 113.110 117.720 -4.610 RESID 50 (R): CB 26.570 26.570 29.862 -3.292 RESID 50 (R): H 7.440 7.440 8.310 -0.870 RESID 51 (K): N 114.910 114.910 118.901 -3.991 RESID 51 (K): H 7.550 7.550 8.017 -0.467 RESID 52 (G): N 108.150 108.150 106.324 1.826 RESID 52 (G): H 8.920 8.920 8.276 0.644 RESID 53 (Q): N 120.450 120.450 121.191 -0.741 RESID 53 (Q): H 8.320 8.320 8.446 -0.126 RESID 54 (F): N 119.090 119.090 116.547 2.543 RESID 54 (F): H 7.180 7.180 8.117 -0.937 RESID 55 (D): N 117.290 117.290 119.270 -1.980 RESID 55 (D): H 9.330 9.330 8.089 1.241 RESID 56 (I): N 109.550 109.550 117.112 -7.562 RESID 56 (I): HA 5.220 5.220 4.360 0.860 RESID 56 (I): CA 59.690 59.690 60.160 -0.470 RESID 56 (I): H 7.690 7.690 8.070 -0.380 RESID 57 (A): N 122.390 122.390 124.895 -2.505 RESID 57 (A): HA 5.480 5.480 5.334 0.146 RESID 57 (A): CA 50.940 50.940 51.375 -0.435 RESID 57 (A): H 8.000 8.000 8.492 -0.492 RESID 59 (I): N 122.950 122.950 129.837 -6.887 RESID 59 (I): HA 4.990 4.990 4.658 0.332 RESID 59 (I): CA 57.190 57.190 59.726 -2.536 RESID 59 (I): H 8.930 8.930 7.577 1.353 RESID 60 (D): N 127.320 127.320 123.036 4.284 RESID 60 (D): HA 5.100 5.100 4.737 0.363 RESID 60 (D): CA 55.100 55.100 54.314 0.786 RESID 60 (D): H 8.360 8.360 7.399 0.961 RESID 61 (V): N 121.040 121.040 117.910 3.130 RESID 61 (V): HA 3.700 3.700 3.737 -0.037 RESID 61 (V): CA 64.630 64.630 63.514 1.116 RESID 61 (V): CB 31.590 31.590 31.122 0.468 RESID 61 (V): H 8.540 8.540 8.551 -0.011 RESID 63 (L): N 121.830 121.830 119.798 2.032 RESID 63 (L): HA 4.400 4.400 4.344 0.056 RESID 63 (L): CA 52.810 52.810 54.353 -1.543 RESID 63 (L): H 8.960 8.960 7.172 1.788 RESID 64 (D): N 128.450 128.450 120.270 8.180 RESID 64 (D): HA 4.290 4.290 4.376 -0.086 RESID 64 (D): CA 55.940 55.940 55.965 -0.025 RESID 64 (D): CB 40.390 40.390 40.438 -0.048 RESID 64 (D): H 9.840 9.840 8.858 0.982 RESID 65 (G): N 133.580 133.580 102.441 31.139 RESID 65 (G): H 8.400 8.400 7.759 0.641 RESID 66 (E): N 121.110 121.110 118.981 2.129 RESID 66 (E): HA 4.920 4.920 3.927 0.993 RESID 66 (E): CA 53.100 53.100 56.473 -3.373 RESID 66 (E): H 7.790 7.790 7.686 0.104 RESID 69 (Y): N 120.020 120.020 117.357 2.663 RESID 69 (Y): HA 4.410 4.410 4.145 0.265 RESID 69 (Y): CA 60.970 60.970 57.777 3.193 RESID 69 (Y): H 6.480 6.480 7.251 -0.771 RESID 71 (V): N 115.000 115.000 121.186 -6.186 RESID 71 (V): H 7.640 7.640 7.763 -0.123 RESID 72 (A): N 122.000 122.000 121.517 0.483 RESID 72 (A): CB 20.110 20.110 18.035 2.075 RESID 72 (A): H 6.890 6.890 8.040 -1.150 RESID 73 (D): N 116.020 116.020 118.960 -2.940 RESID 73 (D): H 8.610 8.610 7.643 0.967 RESID 74 (I): N 120.950 120.950 120.211 0.739 RESID 74 (I): H 7.060 7.060 7.460 -0.400 RESID 75 (L): N 119.760 119.760 119.580 0.180 RESID 75 (L): H 7.460 7.460 8.005 -0.545 RESID 76 (A): N 121.160 121.160 120.505 0.655 RESID 76 (A): H 8.910 8.910 7.747 1.163 RESID 77 (E): N 120.340 120.340 118.426 1.914 RESID 77 (E): H 7.800 7.800 7.596 0.204 RESID 78 (R): N 116.210 116.210 115.627 0.583 RESID 78 (R): H 7.740 7.740 7.536 0.204 RESID 79 (N): N 116.230 116.230 119.872 -3.642 RESID 79 (N): H 8.030 8.030 8.222 -0.192 RESID 80 (V): N 121.200 121.200 117.795 3.405 RESID 80 (V): H 8.200 8.200 7.837 0.363 RESID 82 (F): N 113.440 113.440 120.926 -7.486 RESID 82 (F): HA 5.690 5.690 5.159 0.531 RESID 82 (F): CA 55.480 55.480 55.766 -0.286 RESID 82 (F): CB 43.610 43.610 40.838 2.772 RESID 82 (F): H 7.310 7.310 7.780 -0.470 RESID 83 (I): N 115.230 115.230 117.951 -2.721 RESID 83 (I): HA 4.260 4.260 3.417 0.843 RESID 83 (I): CA 59.690 59.690 60.891 -1.200 RESID 83 (I): H 7.880 7.880 7.580 0.300 RESID 84 (F): N 122.680 122.680 123.408 -0.728 RESID 84 (F): HA 6.190 6.190 5.065 1.125 RESID 84 (F): CA 55.470 55.470 57.147 -1.677 RESID 84 (F): H 8.360 8.360 8.395 -0.035 RESID 85 (A): N 123.760 123.760 122.300 1.460 RESID 85 (A): HA 5.540 5.540 5.688 -0.148 RESID 85 (A): CA 50.940 50.940 52.116 -1.176 RESID 85 (A): H 8.570 8.570 8.320 0.250 RESID 86 (T): N 114.260 114.260 113.468 0.792 RESID 86 (T): HA 4.290 4.290 4.699 -0.409 RESID 86 (T): CA 56.720 56.720 60.919 -4.199 RESID 86 (T): CB 69.610 69.610 69.338 0.272 RESID 86 (T): H 8.640 8.640 8.720 -0.080 RESID 87 (G): N 112.830 112.830 110.366 2.464 RESID 87 (G): H 8.590 8.590 8.876 -0.286 RESID 89 (G): N 111.750 111.750 111.189 0.561 RESID 89 (G): H 8.300 8.300 8.248 0.052 RESID 90 (S): CA 57.970 57.970 58.091 -0.121 RESID 90 (S): H 4.990 4.990 7.828 -2.838 RESID 91 (K): N 122.950 122.950 120.923 2.027 RESID 91 (K): H 8.180 8.180 7.105 1.075 RESID 92 (G): N 109.390 109.390 104.442 4.948 RESID 92 (G): H 8.320 8.320 8.248 0.072 RESID 93 (L): N 121.760 121.760 117.997 3.763 RESID 93 (L): CB 42.970 42.970 42.531 0.439 RESID 93 (L): H 7.910 7.910 7.613 0.297 RESID 94 (D): N 122.710 122.710 121.270 1.440 RESID 94 (D): H 7.650 7.650 8.176 -0.526 RESID 95 (T): N 117.650 117.650 112.489 5.161 RESID 95 (T): H 8.210 8.210 8.252 -0.042 RESID 96 (R): N 122.360 122.360 122.402 -0.042 RESID 96 (R): H 8.700 8.700 9.027 -0.327 RESID 97 (Y): N 117.080 117.080 117.955 -0.875 RESID 97 (Y): CB 39.220 39.220 38.953 0.267 RESID 97 (Y): H 8.000 8.000 7.896 0.104 RESID 98 (S): N 114.730 114.730 110.926 3.804 RESID 98 (S): H 7.580 7.580 7.784 -0.204 RESID 99 (N): N 117.230 117.230 114.050 3.180 RESID 99 (N): H 8.600 8.600 8.943 -0.343 RESID 100 (I): N 124.250 124.250 118.359 5.891 RESID 100 (I): H 7.520 7.520 8.137 -0.617 RESID 102 (L): N 121.060 121.060 119.261 1.799 RESID 102 (L): H 7.870 7.870 7.818 0.052 RESID 103 (L): N 126.970 126.970 117.587 9.383 RESID 103 (L): HA 4.620 4.620 4.783 -0.163 RESID 103 (L): CA 54.690 54.690 53.906 0.784 RESID 103 (L): H 9.080 9.080 8.052 1.028 RESID 104 (T): N 118.430 118.430 113.375 5.055 RESID 104 (T): HA 4.760 4.760 4.659 0.101 RESID 104 (T): CA 63.440 63.440 59.764 3.676 RESID 104 (T): H 8.430 8.430 8.186 0.244 RESID 105 (K): N 122.030 122.030 120.680 1.350 RESID 105 (K): HA 4.290 4.290 4.320 -0.030 RESID 105 (K): CA 54.690 54.690 56.805 -2.115 RESID 105 (K): H 8.170 8.170 8.540 -0.370 RESID 107 (F): N 118.490 118.490 118.265 0.225 RESID 107 (F): H 7.470 7.470 8.601 -1.131 RESID 109 (D): N 124.810 124.810 116.618 8.192 RESID 109 (D): HA 4.710 4.710 4.322 0.388 RESID 109 (D): H 9.130 9.130 8.807 0.323 RESID 110 (S): HA 4.270 4.270 4.297 -0.027 RESID 110 (S): CA 59.690 59.690 61.098 -1.408 RESID 111 (E): N 123.780 123.780 122.508 1.272 RESID 111 (E): HA 4.060 4.060 3.899 0.161 RESID 111 (E): CA 58.440 58.440 59.186 -0.746 RESID 111 (E): H 7.410 7.410 8.890 -1.480 RESID 112 (L): N 120.180 120.180 118.473 1.707 RESID 112 (L): HA 3.900 3.900 4.113 -0.213 RESID 112 (L): CA 58.440 58.440 57.536 0.904 RESID 112 (L): H 7.670 7.670 7.688 -0.018 RESID 113 (E): N 118.380 118.380 119.510 -1.130 RESID 113 (E): HA 3.730 3.730 3.795 -0.065 RESID 113 (E): CA 60.940 60.940 59.400 1.540 RESID 113 (E): H 8.530 8.530 8.321 0.209 RESID 114 (A): N 117.790 117.790 120.714 -2.924 RESID 114 (A): HA 4.140 4.140 4.081 0.059 RESID 114 (A): CA 55.540 55.540 54.982 0.558 RESID 114 (A): CB 18.440 18.440 18.877 -0.436 RESID 114 (A): H 7.480 7.480 7.606 -0.126 RESID 115 (V): N 116.000 116.000 115.264 0.736 RESID 115 (V): HA 4.030 4.030 4.117 -0.087 RESID 115 (V): CA 65.940 65.940 63.839 2.101 RESID 115 (V): H 7.540 7.540 7.919 -0.379 RESID 116 (L): HA 4.280 4.280 4.265 0.015 RESID 116 (L): CA 57.570 57.570 57.617 -0.047 RESID 117 (V): N 119.140 119.140 111.761 7.379 RESID 117 (V): H 8.200 8.200 7.988 0.212 RESID 120 (S): N 115.730 115.730 115.978 -0.248 RESID 120 (S): H 7.780 7.780 7.807 -0.027 RESID 121 (K): N 120.870 120.870 124.743 -3.873 RESID 121 (K): H 7.540 7.540 8.434 -0.894 RESID 122 (E): N 120.160 120.160 117.755 2.405 RESID 122 (E): H 8.140 8.140 8.765 -0.625 N HA C CA CB H RESID 5 (T): 1.568 ----- ----- ----- ----- 0.030 RESID 6 (E): 3.432 ----- ----- ----- ----- -0.269 RESID 7 (R): -0.116 ----- ----- ----- ----- -0.548 RESID 8 (R): 4.983 0.008 ----- ----- ----- 0.319 RESID 9 (L): 10.342 0.005 ----- ----- ----- 3.071 RESID 10 (R): 1.596 0.402 ----- 2.319 ----- 2.001 RESID 11 (V): 3.898 0.762 ----- ----- ----- 0.777 RESID 12 (L): 0.745 0.238 ----- ----- ----- -0.827 RESID 13 (V): 3.015 0.392 ----- ----- ----- 0.152 RESID 14 (V): 8.036 0.077 ----- ----- ----- -0.369 RESID 15 (E): 3.168 0.190 ----- ----- ----- -0.344 RESID 16 (D): 2.278 0.279 ----- ----- ----- 0.681 RESID 17 (E): ----- -0.043 ----- -0.687 ----- ----- RESID 18 (S): 6.354 0.153 ----- ----- ----- 0.155 RESID 19 (M): -1.469 ----- ----- ----- ----- 0.978 RESID 20 (I): 1.440 ----- ----- ----- ----- -1.043 RESID 21 (A): 0.330 ----- ----- ----- 0.572 0.846 RESID 22 (M): -2.455 -0.050 ----- 1.012 ----- 0.167 RESID 23 (L): -0.164 ----- ----- ----- ----- -0.044 RESID 24 (I): 0.141 -0.598 ----- 4.252 -0.915 -0.095 RESID 25 (E): -0.395 ----- ----- ----- ----- 0.566 RESID 26 (D): 3.458 ----- ----- ----- ----- 1.186 RESID 27 (T): 4.106 0.168 ----- 3.498 ----- 0.839 RESID 28 (L): -3.270 -0.298 ----- 0.120 ----- -0.173 RESID 29 (C): 0.163 ----- ----- ----- ----- 0.422 RESID 30 (E): 5.160 -0.062 ----- 1.851 ----- 0.548 RESID 31 (L): -2.865 ----- ----- ----- ----- -0.574 RESID 32 (G): 0.461 ----- ----- ----- ----- -0.627 RESID 33 (H): 1.053 0.791 ----- -1.513 3.343 0.159 RESID 34 (E): -2.178 ----- ----- ----- ----- 0.417 RESID 35 (V): 6.112 0.487 ----- ----- ----- 0.806 RESID 36 (A): 2.536 -0.160 ----- ----- 4.149 0.909 RESID 37 (A): -3.715 ----- ----- ----- ----- -0.554 RESID 38 (T): 1.595 ----- ----- ----- ----- 0.140 RESID 39 (A): ----- ----- ----- ----- 3.622 ----- RESID 40 (S): -2.065 0.053 ----- -0.860 ----- 0.497 RESID 41 (R): -10.224 ----- ----- ----- 2.033 -1.091 RESID 42 (M): -2.142 0.278 ----- ----- ----- 0.373 RESID 43 (Q): -2.817 ----- ----- ----- ----- 0.452 RESID 44 (E): -0.852 ----- ----- ----- -2.654 -1.210 RESID 45 (A): -2.137 -0.235 ----- 0.704 2.768 -0.421 RESID 46 (L): -1.487 ----- ----- ----- ----- 0.721 RESID 47 (D): -1.862 ----- ----- ----- ----- -0.471 RESID 48 (I): 2.781 ----- ----- ----- ----- 0.697 RESID 49 (A): 0.443 0.046 ----- 2.160 -1.276 1.088 RESID 50 (R): -4.610 ----- ----- ----- -3.292 -0.870 RESID 51 (K): -3.991 ----- ----- ----- ----- -0.467 RESID 52 (G): 1.826 ----- ----- ----- ----- 0.644 RESID 53 (Q): -0.741 ----- ----- ----- ----- -0.126 RESID 54 (F): 2.543 ----- ----- ----- ----- -0.937 RESID 55 (D): -1.980 ----- ----- ----- ----- 1.241 RESID 56 (I): -7.562 0.860 ----- -0.470 ----- -0.380 RESID 57 (A): -2.505 0.146 ----- -0.435 ----- -0.492 RESID 59 (I): -6.887 0.332 ----- -2.536 ----- 1.353 RESID 60 (D): 4.284 0.363 ----- 0.786 ----- 0.961 RESID 61 (V): 3.130 -0.037 ----- 1.116 0.468 -0.011 RESID 63 (L): 2.032 0.056 ----- -1.543 ----- 1.788 RESID 64 (D): 8.180 -0.086 ----- -0.025 -0.048 0.982 RESID 65 (G): 31.139 ----- ----- ----- ----- 0.641 RESID 66 (E): 2.129 0.993 ----- -3.373 ----- 0.104 RESID 69 (Y): 2.663 0.265 ----- 3.193 ----- -0.771 RESID 71 (V): -6.186 ----- ----- ----- ----- -0.123 RESID 72 (A): 0.483 ----- ----- ----- 2.075 -1.150 RESID 73 (D): -2.940 ----- ----- ----- ----- 0.967 RESID 74 (I): 0.739 ----- ----- ----- ----- -0.400 RESID 75 (L): 0.180 ----- ----- ----- ----- -0.545 RESID 76 (A): 0.655 ----- ----- ----- ----- 1.163 RESID 77 (E): 1.914 ----- ----- ----- ----- 0.204 RESID 78 (R): 0.583 ----- ----- ----- ----- 0.204 RESID 79 (N): -3.642 ----- ----- ----- ----- -0.192 RESID 80 (V): 3.405 ----- ----- ----- ----- 0.363 RESID 82 (F): -7.486 0.531 ----- -0.286 2.772 -0.470 RESID 83 (I): -2.721 0.843 ----- -1.200 ----- 0.300 RESID 84 (F): -0.728 1.125 ----- -1.677 ----- -0.035 RESID 85 (A): 1.460 -0.148 ----- -1.176 ----- 0.250 RESID 86 (T): 0.792 -0.409 ----- -4.199 0.272 -0.080 RESID 87 (G): 2.464 ----- ----- ----- ----- -0.286 RESID 89 (G): 0.561 ----- ----- ----- ----- 0.052 RESID 90 (S): ----- ----- ----- -0.121 ----- -2.838 RESID 91 (K): 2.027 ----- ----- ----- ----- 1.075 RESID 92 (G): 4.948 ----- ----- ----- ----- 0.072 RESID 93 (L): 3.763 ----- ----- ----- 0.439 0.297 RESID 94 (D): 1.440 ----- ----- ----- ----- -0.526 RESID 95 (T): 5.161 ----- ----- ----- ----- -0.042 RESID 96 (R): -0.042 ----- ----- ----- ----- -0.327 RESID 97 (Y): -0.875 ----- ----- ----- 0.267 0.104 RESID 98 (S): 3.804 ----- ----- ----- ----- -0.204 RESID 99 (N): 3.180 ----- ----- ----- ----- -0.343 RESID 100 (I): 5.891 ----- ----- ----- ----- -0.617 RESID 102 (L): 1.799 ----- ----- ----- ----- 0.052 RESID 103 (L): 9.383 -0.163 ----- 0.784 ----- 1.028 RESID 104 (T): 5.055 0.101 ----- 3.676 ----- 0.244 RESID 105 (K): 1.350 -0.030 ----- -2.115 ----- -0.370 RESID 107 (F): 0.225 ----- ----- ----- ----- -1.131 RESID 109 (D): 8.192 0.388 ----- ----- ----- 0.323 RESID 110 (S): ----- -0.027 ----- -1.408 ----- ----- RESID 111 (E): 1.272 0.161 ----- -0.746 ----- -1.480 RESID 112 (L): 1.707 -0.213 ----- 0.904 ----- -0.018 RESID 113 (E): -1.130 -0.065 ----- 1.540 ----- 0.209 RESID 114 (A): -2.924 0.059 ----- 0.558 -0.436 -0.126 RESID 115 (V): 0.736 -0.087 ----- 2.101 ----- -0.379 RESID 116 (L): ----- 0.015 ----- -0.047 ----- ----- RESID 117 (V): 7.379 ----- ----- ----- ----- 0.212 RESID 120 (S): -0.248 ----- ----- ----- ----- -0.027 RESID 121 (K): -3.873 ----- ----- ----- ----- -0.894 RESID 122 (E): 2.405 ----- ----- ----- ----- -0.625 DATA CS_STAT_INFO N RMS: 4.847 ppm Count: 102 Average Difference: -1.196 +/- 4.720 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 50 Average Difference: -0.165 +/- 0.359 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: 1.929 ppm Count: 36 Average Difference: -0.171 +/- 1.948 ppm DATA CS_STAT_INFO CB RMS: 2.195 ppm Count: 18 Average Difference: -0.786 +/- 2.109 ppm DATA CS_STAT_INFO HN RMS: 0.786 ppm Count: 103 Average Difference: -0.077 +/- 0.787 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 116.743 4.777 RESID 4 (M): H 8.450 8.450 8.198 0.252 RESID 5 (T): N 115.270 115.270 113.599 1.671 RESID 5 (T): H 8.090 8.090 7.520 0.570 RESID 6 (E): N 123.580 123.580 118.641 4.939 RESID 6 (E): H 8.430 8.430 8.602 -0.172 RESID 7 (R): N 120.850 120.850 120.774 0.076 RESID 7 (R): H 8.030 8.030 8.077 -0.047 RESID 8 (R): N 125.410 125.410 118.241 7.169 RESID 8 (R): HA 4.370 4.370 4.158 0.212 RESID 8 (R): H 8.310 8.310 7.913 0.397 RESID 9 (L): N 130.330 130.330 117.724 12.606 RESID 9 (L): HA 4.610 4.610 4.405 0.205 RESID 9 (L): H 11.100 11.100 7.784 3.316 RESID 10 (R): N 121.420 121.420 122.768 -1.348 RESID 10 (R): HA 5.010 5.010 4.598 0.412 RESID 10 (R): CA 55.940 55.940 54.940 1.000 RESID 10 (R): H 9.620 9.620 8.140 1.480 RESID 11 (V): N 125.110 125.110 123.268 1.842 RESID 11 (V): HA 4.970 4.970 4.209 0.761 RESID 11 (V): H 9.210 9.210 8.399 0.811 RESID 12 (L): N 130.050 130.050 130.095 -0.045 RESID 12 (L): HA 4.780 4.780 4.443 0.337 RESID 12 (L): H 8.260 8.260 8.620 -0.360 RESID 13 (V): N 128.060 128.060 124.496 3.564 RESID 13 (V): HA 4.610 4.610 4.233 0.377 RESID 13 (V): H 8.330 8.330 8.405 -0.075 RESID 14 (V): N 128.470 128.470 122.620 5.850 RESID 14 (V): HA 4.700 4.700 4.804 -0.104 RESID 14 (V): H 8.840 8.840 9.022 -0.182 RESID 15 (E): N 124.840 124.840 123.541 1.299 RESID 15 (E): HA 4.620 4.620 4.531 0.089 RESID 15 (E): H 7.950 7.950 8.278 -0.328 RESID 16 (D): N 125.840 125.840 120.820 5.020 RESID 16 (D): HA 4.540 4.540 4.459 0.081 RESID 16 (D): H 9.360 9.360 8.711 0.649 RESID 17 (E): HA 4.290 4.290 4.437 -0.147 RESID 17 (E): CA 55.540 55.540 55.130 0.410 RESID 18 (S): N 124.990 124.990 115.303 9.687 RESID 18 (S): HA 4.610 4.610 4.495 0.115 RESID 18 (S): H 8.820 8.820 8.777 0.043 RESID 19 (M): N 119.940 119.940 123.142 -3.202 RESID 19 (M): H 9.030 9.030 8.196 0.834 RESID 20 (I): N 118.700 118.700 115.790 2.910 RESID 20 (I): H 7.200 7.200 8.038 -0.838 RESID 21 (A): N 123.500 123.500 124.189 -0.689 RESID 21 (A): CB 18.860 18.860 18.799 0.061 RESID 21 (A): H 8.370 8.370 7.952 0.418 RESID 22 (M): N 115.790 115.790 118.963 -3.173 RESID 22 (M): HA 4.160 4.160 4.289 -0.129 RESID 22 (M): CA 58.440 58.440 58.011 0.428 RESID 22 (M): H 8.090 8.090 7.655 0.435 RESID 23 (L): N 120.400 120.400 119.138 1.262 RESID 23 (L): H 7.490 7.490 7.596 -0.106 RESID 24 (I): N 120.840 120.840 120.928 -0.088 RESID 24 (I): HA 3.520 3.520 4.175 -0.655 RESID 24 (I): CA 67.190 67.190 62.901 4.289 RESID 24 (I): CB 38.440 38.440 39.714 -1.274 RESID 24 (I): H 8.630 8.630 8.507 0.123 RESID 25 (E): N 119.380 119.380 119.985 -0.605 RESID 25 (E): H 8.550 8.550 7.849 0.701 RESID 26 (D): N 119.700 119.700 116.245 3.455 RESID 26 (D): H 8.890 8.890 7.795 1.095 RESID 27 (T): N 117.460 117.460 112.596 4.864 RESID 27 (T): HA 4.270 4.270 4.122 0.148 RESID 27 (T): CA 68.890 68.890 64.975 3.915 RESID 27 (T): H 8.100 8.100 7.551 0.549 RESID 28 (L): N 120.440 120.440 121.909 -1.469 RESID 28 (L): HA 3.920 3.920 4.349 -0.429 RESID 28 (L): CA 58.440 58.440 57.028 1.412 RESID 28 (L): H 8.610 8.610 8.788 -0.178 RESID 29 (C): N 116.920 116.920 118.668 -1.748 RESID 29 (C): H 8.180 8.180 7.755 0.425 RESID 30 (E): N 122.820 122.820 119.243 3.577 RESID 30 (E): HA 4.160 4.160 4.218 -0.058 RESID 30 (E): CA 59.690 59.690 57.868 1.822 RESID 30 (E): H 8.060 8.060 7.731 0.329 RESID 31 (L): N 116.980 116.980 118.910 -1.930 RESID 31 (L): H 7.660 7.660 7.902 -0.242 RESID 32 (G): N 105.410 105.410 105.248 0.162 RESID 32 (G): H 7.600 7.600 7.875 -0.275 RESID 33 (H): N 119.380 119.380 117.190 2.190 RESID 33 (H): HA 5.130 5.130 4.158 0.972 RESID 33 (H): CA 56.350 56.350 57.774 -1.424 RESID 33 (H): CB 33.470 33.470 30.044 3.426 RESID 33 (H): H 7.780 7.780 7.562 0.218 RESID 34 (E): N 117.930 117.930 122.451 -4.521 RESID 34 (E): H 8.870 8.870 8.237 0.633 RESID 35 (V): N 125.860 125.860 112.843 13.017 RESID 35 (V): HA 4.710 4.710 4.372 0.338 RESID 35 (V): H 8.870 8.870 7.959 0.911 RESID 36 (A): N 132.950 132.950 130.074 2.876 RESID 36 (A): HA 4.200 4.200 4.210 -0.010 RESID 36 (A): CB 23.860 23.860 19.560 4.300 RESID 36 (A): H 9.110 9.110 8.507 0.603 RESID 37 (A): N 115.420 115.420 123.913 -8.493 RESID 37 (A): H 7.480 7.480 8.051 -0.571 RESID 38 (T): N 112.980 112.980 116.682 -3.702 RESID 38 (T): H 8.170 8.170 8.178 -0.008 RESID 39 (A): CB 22.610 22.610 18.859 3.751 RESID 40 (S): N 113.630 113.630 116.471 -2.841 RESID 40 (S): HA 4.450 4.450 4.348 0.102 RESID 40 (S): CA 57.480 57.480 58.889 -1.409 RESID 40 (S): H 8.980 8.980 8.587 0.393 RESID 41 (R): N 117.890 117.890 127.758 -9.868 RESID 41 (R): CB 34.110 34.110 32.796 1.314 RESID 41 (R): H 7.340 7.340 8.581 -1.241 RESID 42 (M): N 123.460 123.460 125.107 -1.647 RESID 42 (M): HA 4.040 4.040 3.601 0.439 RESID 42 (M): H 9.340 9.340 8.781 0.559 RESID 43 (Q): N 117.010 117.010 120.161 -3.151 RESID 43 (Q): H 8.940 8.940 8.322 0.618 RESID 44 (E): N 117.430 117.430 119.049 -1.619 RESID 44 (E): CB 26.690 26.690 29.053 -2.363 RESID 44 (E): H 7.160 7.160 8.578 -1.418 RESID 45 (A): N 121.060 121.060 122.144 -1.084 RESID 45 (A): HA 3.680 3.680 3.962 -0.282 RESID 45 (A): CA 55.940 55.940 55.113 0.827 RESID 45 (A): CB 20.940 20.940 18.597 2.343 RESID 45 (A): H 8.220 8.220 7.901 0.319 RESID 46 (L): N 116.750 116.750 118.702 -1.952 RESID 46 (L): H 8.350 8.350 7.945 0.405 RESID 47 (D): N 117.760 117.760 117.540 0.220 RESID 47 (D): H 7.400 7.400 8.091 -0.691 RESID 48 (I): N 118.660 118.660 114.654 4.006 RESID 48 (I): H 8.220 8.220 7.635 0.585 RESID 49 (A): N 123.150 123.150 123.945 -0.795 RESID 49 (A): HA 4.040 4.040 4.101 -0.061 RESID 49 (A): CA 55.940 55.940 54.272 1.668 RESID 49 (A): CB 18.120 18.120 19.302 -1.182 RESID 49 (A): H 8.610 8.610 7.547 1.063 RESID 50 (R): N 113.110 113.110 119.627 -6.517 RESID 50 (R): CB 26.570 26.570 29.759 -3.189 RESID 50 (R): H 7.440 7.440 7.826 -0.386 RESID 51 (K): N 114.910 114.910 118.946 -4.036 RESID 51 (K): H 7.550 7.550 7.621 -0.071 RESID 52 (G): N 108.150 108.150 107.471 0.679 RESID 52 (G): H 8.920 8.920 8.286 0.634 RESID 53 (Q): N 120.450 120.450 123.986 -3.536 RESID 53 (Q): H 8.320 8.320 8.439 -0.119 RESID 54 (F): N 119.090 119.090 113.745 5.345 RESID 54 (F): H 7.180 7.180 7.489 -0.309 RESID 55 (D): N 117.290 117.290 120.650 -3.360 RESID 55 (D): H 9.330 9.330 8.175 1.155 RESID 56 (I): N 109.550 109.550 117.335 -7.785 RESID 56 (I): HA 5.220 5.220 4.408 0.812 RESID 56 (I): CA 59.690 59.690 60.675 -0.985 RESID 56 (I): H 7.690 7.690 8.173 -0.483 RESID 57 (A): N 122.390 122.390 126.618 -4.228 RESID 57 (A): HA 5.480 5.480 5.442 0.038 RESID 57 (A): CA 50.940 50.940 51.131 -0.191 RESID 57 (A): H 8.000 8.000 8.334 -0.334 RESID 59 (I): N 122.950 122.950 128.419 -5.469 RESID 59 (I): HA 4.990 4.990 4.430 0.560 RESID 59 (I): CA 57.190 57.190 58.715 -1.525 RESID 59 (I): H 8.930 8.930 7.230 1.700 RESID 60 (D): N 127.320 127.320 122.337 4.983 RESID 60 (D): HA 5.100 5.100 4.639 0.461 RESID 60 (D): CA 55.100 55.100 54.991 0.109 RESID 60 (D): H 8.360 8.360 7.527 0.833 RESID 61 (V): N 121.040 121.040 119.074 1.966 RESID 61 (V): HA 3.700 3.700 3.763 -0.063 RESID 61 (V): CA 64.630 64.630 63.723 0.907 RESID 61 (V): CB 31.590 31.590 31.334 0.256 RESID 61 (V): H 8.540 8.540 8.358 0.182 RESID 63 (L): N 121.830 121.830 115.456 6.374 RESID 63 (L): HA 4.400 4.400 4.764 -0.364 RESID 63 (L): CA 52.810 52.810 54.286 -1.476 RESID 63 (L): H 8.960 8.960 7.590 1.370 RESID 64 (D): N 128.450 128.450 119.274 9.176 RESID 64 (D): HA 4.290 4.290 4.367 -0.077 RESID 64 (D): CA 55.940 55.940 56.032 -0.092 RESID 64 (D): CB 40.390 40.390 40.292 0.098 RESID 64 (D): H 9.840 9.840 9.226 0.614 RESID 65 (G): N 133.580 133.580 104.170 29.410 RESID 65 (G): H 8.400 8.400 7.785 0.615 RESID 66 (E): N 121.110 121.110 120.483 0.627 RESID 66 (E): HA 4.920 4.920 3.955 0.965 RESID 66 (E): CA 53.100 53.100 56.234 -3.134 RESID 66 (E): H 7.790 7.790 8.141 -0.351 RESID 69 (Y): N 120.020 120.020 118.047 1.973 RESID 69 (Y): HA 4.410 4.410 4.150 0.260 RESID 69 (Y): CA 60.970 60.970 57.328 3.642 RESID 69 (Y): H 6.480 6.480 7.574 -1.094 RESID 71 (V): N 115.000 115.000 118.542 -3.542 RESID 71 (V): H 7.640 7.640 7.588 0.052 RESID 72 (A): N 122.000 122.000 123.220 -1.220 RESID 72 (A): CB 20.110 20.110 18.428 1.682 RESID 72 (A): H 6.890 6.890 7.508 -0.618 RESID 73 (D): N 116.020 116.020 118.872 -2.852 RESID 73 (D): H 8.610 8.610 7.579 1.031 RESID 74 (I): N 120.950 120.950 118.994 1.956 RESID 74 (I): H 7.060 7.060 7.347 -0.287 RESID 75 (L): N 119.760 119.760 121.321 -1.561 RESID 75 (L): H 7.460 7.460 7.803 -0.343 RESID 76 (A): N 121.160 121.160 119.115 2.045 RESID 76 (A): H 8.910 8.910 7.741 1.169 RESID 77 (E): N 120.340 120.340 118.462 1.878 RESID 77 (E): H 7.800 7.800 8.296 -0.496 RESID 78 (R): N 116.210 116.210 116.022 0.188 RESID 78 (R): H 7.740 7.740 7.471 0.269 RESID 79 (N): N 116.230 116.230 118.162 -1.932 RESID 79 (N): H 8.030 8.030 8.234 -0.204 RESID 80 (V): N 121.200 121.200 119.286 1.914 RESID 80 (V): H 8.200 8.200 7.662 0.538 RESID 82 (F): N 113.440 113.440 118.808 -5.368 RESID 82 (F): HA 5.690 5.690 5.106 0.584 RESID 82 (F): CA 55.480 55.480 55.436 0.044 RESID 82 (F): CB 43.610 43.610 40.512 3.098 RESID 82 (F): H 7.310 7.310 7.551 -0.241 RESID 83 (I): N 115.230 115.230 118.732 -3.502 RESID 83 (I): HA 4.260 4.260 3.853 0.407 RESID 83 (I): CA 59.690 59.690 61.250 -1.560 RESID 83 (I): H 7.880 7.880 7.644 0.236 RESID 84 (F): N 122.680 122.680 124.050 -1.370 RESID 84 (F): HA 6.190 6.190 4.792 1.398 RESID 84 (F): CA 55.470 55.470 57.128 -1.658 RESID 84 (F): H 8.360 8.360 8.435 -0.075 RESID 85 (A): N 123.760 123.760 124.620 -0.860 RESID 85 (A): HA 5.540 5.540 5.270 0.270 RESID 85 (A): CA 50.940 50.940 52.381 -1.441 RESID 85 (A): H 8.570 8.570 8.319 0.251 RESID 86 (T): N 114.260 114.260 117.678 -3.418 RESID 86 (T): HA 4.290 4.290 4.717 -0.427 RESID 86 (T): CA 56.720 56.720 61.215 -4.495 RESID 86 (T): CB 69.610 69.610 69.917 -0.307 RESID 86 (T): H 8.640 8.640 8.850 -0.210 RESID 87 (G): N 112.830 112.830 110.990 1.840 RESID 87 (G): H 8.590 8.590 8.759 -0.169 RESID 89 (G): N 111.750 111.750 109.862 1.888 RESID 89 (G): H 8.300 8.300 7.676 0.624 RESID 90 (S): CA 57.970 57.970 57.745 0.225 RESID 90 (S): H 4.990 4.990 6.306 -1.316 RESID 91 (K): N 122.950 122.950 119.738 3.212 RESID 91 (K): H 8.180 8.180 7.901 0.279 RESID 92 (G): N 109.390 109.390 106.170 3.220 RESID 92 (G): H 8.320 8.320 7.762 0.558 RESID 93 (L): N 121.760 121.760 122.207 -0.447 RESID 93 (L): CB 42.970 42.970 42.984 -0.014 RESID 93 (L): H 7.910 7.910 7.727 0.183 RESID 94 (D): N 122.710 122.710 121.924 0.786 RESID 94 (D): H 7.650 7.650 8.269 -0.619 RESID 95 (T): N 117.650 117.650 112.777 4.873 RESID 95 (T): H 8.210 8.210 7.975 0.235 RESID 96 (R): N 122.360 122.360 121.529 0.831 RESID 96 (R): H 8.700 8.700 8.878 -0.178 RESID 97 (Y): N 117.080 117.080 117.060 0.020 RESID 97 (Y): CB 39.220 39.220 38.279 0.941 RESID 97 (Y): H 8.000 8.000 7.783 0.217 RESID 98 (S): N 114.730 114.730 113.536 1.194 RESID 98 (S): H 7.580 7.580 7.839 -0.259 RESID 99 (N): N 117.230 117.230 112.415 4.815 RESID 99 (N): H 8.600 8.600 8.563 0.037 RESID 100 (I): N 124.250 124.250 111.562 12.688 RESID 100 (I): H 7.520 7.520 7.488 0.032 RESID 102 (L): N 121.060 121.060 115.249 5.811 RESID 102 (L): H 7.870 7.870 7.588 0.282 RESID 103 (L): N 126.970 126.970 114.384 12.586 RESID 103 (L): HA 4.620 4.620 4.689 -0.069 RESID 103 (L): CA 54.690 54.690 55.423 -0.733 RESID 103 (L): H 9.080 9.080 7.986 1.094 RESID 104 (T): N 118.430 118.430 113.853 4.577 RESID 104 (T): HA 4.760 4.760 4.638 0.122 RESID 104 (T): CA 63.440 63.440 61.287 2.153 RESID 104 (T): H 8.430 8.430 8.216 0.214 RESID 105 (K): N 122.030 122.030 119.322 2.708 RESID 105 (K): HA 4.290 4.290 3.773 0.517 RESID 105 (K): CA 54.690 54.690 56.445 -1.755 RESID 105 (K): H 8.170 8.170 8.034 0.136 RESID 107 (F): N 118.490 118.490 114.998 3.492 RESID 107 (F): H 7.470 7.470 7.591 -0.121 RESID 109 (D): N 124.810 124.810 112.897 11.913 RESID 109 (D): HA 4.710 4.710 4.568 0.142 RESID 109 (D): H 9.130 9.130 8.296 0.834 RESID 110 (S): HA 4.270 4.270 4.323 -0.053 RESID 110 (S): CA 59.690 59.690 59.798 -0.108 RESID 111 (E): N 123.780 123.780 121.126 2.654 RESID 111 (E): HA 4.060 4.060 3.925 0.135 RESID 111 (E): CA 58.440 58.440 59.782 -1.342 RESID 111 (E): H 7.410 7.410 8.370 -0.960 RESID 112 (L): N 120.180 120.180 117.807 2.373 RESID 112 (L): HA 3.900 3.900 3.867 0.033 RESID 112 (L): CA 58.440 58.440 57.756 0.684 RESID 112 (L): H 7.670 7.670 8.089 -0.419 RESID 113 (E): N 118.380 118.380 118.803 -0.423 RESID 113 (E): HA 3.730 3.730 3.903 -0.173 RESID 113 (E): CA 60.940 60.940 59.481 1.459 RESID 113 (E): H 8.530 8.530 8.209 0.321 RESID 114 (A): N 117.790 117.790 120.023 -2.233 RESID 114 (A): HA 4.140 4.140 4.253 -0.113 RESID 114 (A): CA 55.540 55.540 55.124 0.416 RESID 114 (A): CB 18.440 18.440 18.660 -0.220 RESID 114 (A): H 7.480 7.480 7.754 -0.274 RESID 115 (V): N 116.000 116.000 110.554 5.446 RESID 115 (V): HA 4.030 4.030 4.407 -0.377 RESID 115 (V): CA 65.940 65.940 63.351 2.589 RESID 115 (V): H 7.540 7.540 7.443 0.097 RESID 116 (L): HA 4.280 4.280 4.488 -0.208 RESID 116 (L): CA 57.570 57.570 56.048 1.522 RESID 117 (V): N 119.140 119.140 115.735 3.405 RESID 117 (V): H 8.200 8.200 8.419 -0.219 RESID 120 (S): N 115.730 115.730 113.347 2.383 RESID 120 (S): H 7.780 7.780 7.671 0.109 RESID 121 (K): N 120.870 120.870 120.068 0.802 RESID 121 (K): H 7.540 7.540 8.720 -1.180 RESID 122 (E): N 120.160 120.160 115.394 4.766 RESID 122 (E): H 8.140 8.140 8.089 0.051 N HA C CA CB H RESID 5 (T): 1.671 ----- ----- ----- ----- 0.570 RESID 6 (E): 4.939 ----- ----- ----- ----- -0.172 RESID 7 (R): 0.076 ----- ----- ----- ----- -0.047 RESID 8 (R): 7.169 0.212 ----- ----- ----- 0.397 RESID 9 (L): 12.606 0.205 ----- ----- ----- 3.316 RESID 10 (R): -1.348 0.412 ----- 1.000 ----- 1.480 RESID 11 (V): 1.842 0.761 ----- ----- ----- 0.811 RESID 12 (L): -0.045 0.337 ----- ----- ----- -0.360 RESID 13 (V): 3.564 0.377 ----- ----- ----- -0.075 RESID 14 (V): 5.850 -0.104 ----- ----- ----- -0.182 RESID 15 (E): 1.299 0.089 ----- ----- ----- -0.328 RESID 16 (D): 5.020 0.081 ----- ----- ----- 0.649 RESID 17 (E): ----- -0.147 ----- 0.410 ----- ----- RESID 18 (S): 9.687 0.115 ----- ----- ----- 0.043 RESID 19 (M): -3.202 ----- ----- ----- ----- 0.834 RESID 20 (I): 2.910 ----- ----- ----- ----- -0.838 RESID 21 (A): -0.689 ----- ----- ----- 0.061 0.418 RESID 22 (M): -3.173 -0.129 ----- 0.428 ----- 0.435 RESID 23 (L): 1.262 ----- ----- ----- ----- -0.106 RESID 24 (I): -0.088 -0.655 ----- 4.289 -1.274 0.123 RESID 25 (E): -0.605 ----- ----- ----- ----- 0.701 RESID 26 (D): 3.455 ----- ----- ----- ----- 1.095 RESID 27 (T): 4.864 0.148 ----- 3.915 ----- 0.549 RESID 28 (L): -1.469 -0.429 ----- 1.412 ----- -0.178 RESID 29 (C): -1.748 ----- ----- ----- ----- 0.425 RESID 30 (E): 3.577 -0.058 ----- 1.822 ----- 0.329 RESID 31 (L): -1.930 ----- ----- ----- ----- -0.242 RESID 32 (G): 0.162 ----- ----- ----- ----- -0.275 RESID 33 (H): 2.190 0.972 ----- -1.424 3.426 0.218 RESID 34 (E): -4.521 ----- ----- ----- ----- 0.633 RESID 35 (V): 13.017 0.338 ----- ----- ----- 0.911 RESID 36 (A): 2.876 -0.010 ----- ----- 4.300 0.603 RESID 37 (A): -8.493 ----- ----- ----- ----- -0.571 RESID 38 (T): -3.702 ----- ----- ----- ----- -0.008 RESID 39 (A): ----- ----- ----- ----- 3.751 ----- RESID 40 (S): -2.841 0.102 ----- -1.409 ----- 0.393 RESID 41 (R): -9.868 ----- ----- ----- 1.314 -1.241 RESID 42 (M): -1.647 0.439 ----- ----- ----- 0.559 RESID 43 (Q): -3.151 ----- ----- ----- ----- 0.618 RESID 44 (E): -1.619 ----- ----- ----- -2.363 -1.418 RESID 45 (A): -1.084 -0.282 ----- 0.827 2.343 0.319 RESID 46 (L): -1.952 ----- ----- ----- ----- 0.405 RESID 47 (D): 0.220 ----- ----- ----- ----- -0.691 RESID 48 (I): 4.006 ----- ----- ----- ----- 0.585 RESID 49 (A): -0.795 -0.061 ----- 1.668 -1.182 1.063 RESID 50 (R): -6.517 ----- ----- ----- -3.189 -0.386 RESID 51 (K): -4.036 ----- ----- ----- ----- -0.071 RESID 52 (G): 0.679 ----- ----- ----- ----- 0.634 RESID 53 (Q): -3.536 ----- ----- ----- ----- -0.119 RESID 54 (F): 5.345 ----- ----- ----- ----- -0.309 RESID 55 (D): -3.360 ----- ----- ----- ----- 1.155 RESID 56 (I): -7.785 0.812 ----- -0.985 ----- -0.483 RESID 57 (A): -4.228 0.038 ----- -0.191 ----- -0.334 RESID 59 (I): -5.469 0.560 ----- -1.525 ----- 1.700 RESID 60 (D): 4.983 0.461 ----- 0.109 ----- 0.833 RESID 61 (V): 1.966 -0.063 ----- 0.907 0.256 0.182 RESID 63 (L): 6.374 -0.364 ----- -1.476 ----- 1.370 RESID 64 (D): 9.176 -0.077 ----- -0.092 0.098 0.614 RESID 65 (G): 29.410 ----- ----- ----- ----- 0.615 RESID 66 (E): 0.627 0.965 ----- -3.134 ----- -0.351 RESID 69 (Y): 1.973 0.260 ----- 3.642 ----- -1.094 RESID 71 (V): -3.542 ----- ----- ----- ----- 0.052 RESID 72 (A): -1.220 ----- ----- ----- 1.682 -0.618 RESID 73 (D): -2.852 ----- ----- ----- ----- 1.031 RESID 74 (I): 1.956 ----- ----- ----- ----- -0.287 RESID 75 (L): -1.561 ----- ----- ----- ----- -0.343 RESID 76 (A): 2.045 ----- ----- ----- ----- 1.169 RESID 77 (E): 1.878 ----- ----- ----- ----- -0.496 RESID 78 (R): 0.188 ----- ----- ----- ----- 0.269 RESID 79 (N): -1.932 ----- ----- ----- ----- -0.204 RESID 80 (V): 1.914 ----- ----- ----- ----- 0.538 RESID 82 (F): -5.368 0.584 ----- 0.044 3.098 -0.241 RESID 83 (I): -3.502 0.407 ----- -1.560 ----- 0.236 RESID 84 (F): -1.370 1.398 ----- -1.658 ----- -0.075 RESID 85 (A): -0.860 0.270 ----- -1.441 ----- 0.251 RESID 86 (T): -3.418 -0.427 ----- -4.495 -0.307 -0.210 RESID 87 (G): 1.840 ----- ----- ----- ----- -0.169 RESID 89 (G): 1.888 ----- ----- ----- ----- 0.624 RESID 90 (S): ----- ----- ----- 0.225 ----- -1.316 RESID 91 (K): 3.212 ----- ----- ----- ----- 0.279 RESID 92 (G): 3.220 ----- ----- ----- ----- 0.558 RESID 93 (L): -0.447 ----- ----- ----- -0.014 0.183 RESID 94 (D): 0.786 ----- ----- ----- ----- -0.619 RESID 95 (T): 4.873 ----- ----- ----- ----- 0.235 RESID 96 (R): 0.831 ----- ----- ----- ----- -0.178 RESID 97 (Y): 0.020 ----- ----- ----- 0.941 0.217 RESID 98 (S): 1.194 ----- ----- ----- ----- -0.259 RESID 99 (N): 4.815 ----- ----- ----- ----- 0.037 RESID 100 (I): 12.688 ----- ----- ----- ----- 0.032 RESID 102 (L): 5.811 ----- ----- ----- ----- 0.282 RESID 103 (L): 12.586 -0.069 ----- -0.733 ----- 1.094 RESID 104 (T): 4.577 0.122 ----- 2.153 ----- 0.214 RESID 105 (K): 2.708 0.517 ----- -1.755 ----- 0.136 RESID 107 (F): 3.492 ----- ----- ----- ----- -0.121 RESID 109 (D): 11.913 0.142 ----- ----- ----- 0.834 RESID 110 (S): ----- -0.053 ----- -0.108 ----- ----- RESID 111 (E): 2.654 0.135 ----- -1.342 ----- -0.960 RESID 112 (L): 2.373 0.033 ----- 0.684 ----- -0.419 RESID 113 (E): -0.423 -0.173 ----- 1.459 ----- 0.321 RESID 114 (A): -2.233 -0.113 ----- 0.416 -0.220 -0.274 RESID 115 (V): 5.446 -0.377 ----- 2.589 ----- 0.097 RESID 116 (L): ----- -0.208 ----- 1.522 ----- ----- RESID 117 (V): 3.405 ----- ----- ----- ----- -0.219 RESID 120 (S): 2.383 ----- ----- ----- ----- 0.109 RESID 121 (K): 0.802 ----- ----- ----- ----- -1.180 RESID 122 (E): 4.766 ----- ----- ----- ----- 0.051 DATA CS_STAT_INFO N RMS: 5.420 ppm Count: 102 Average Difference: -1.433 +/- 5.252 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 50 Average Difference: -0.158 +/- 0.399 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: 1.876 ppm Count: 36 Average Difference: -0.172 +/- 1.895 ppm DATA CS_STAT_INFO CB RMS: 2.158 ppm Count: 18 Average Difference: -0.707 +/- 2.098 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 103 Average Difference: -0.161 +/- 0.679 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 121.587 -0.067 RESID 4 (M): H 8.450 8.450 8.318 0.132 RESID 5 (T): N 115.270 115.270 111.310 3.960 RESID 5 (T): H 8.090 8.090 7.693 0.397 RESID 6 (E): N 123.580 123.580 119.785 3.795 RESID 6 (E): H 8.430 8.430 8.698 -0.268 RESID 7 (R): N 120.850 120.850 121.758 -0.908 RESID 7 (R): H 8.030 8.030 8.227 -0.197 RESID 8 (R): N 125.410 125.410 120.838 4.572 RESID 8 (R): HA 4.370 4.370 3.996 0.374 RESID 8 (R): H 8.310 8.310 8.451 -0.141 RESID 9 (L): N 130.330 130.330 118.373 11.957 RESID 9 (L): HA 4.610 4.610 4.237 0.373 RESID 9 (L): H 11.100 11.100 7.656 3.444 RESID 10 (R): N 121.420 121.420 124.890 -3.470 RESID 10 (R): HA 5.010 5.010 4.480 0.530 RESID 10 (R): CA 55.940 55.940 54.628 1.312 RESID 10 (R): H 9.620 9.620 9.999 -0.379 RESID 11 (V): N 125.110 125.110 119.163 5.947 RESID 11 (V): HA 4.970 4.970 4.981 -0.011 RESID 11 (V): H 9.210 9.210 8.368 0.842 RESID 12 (L): N 130.050 130.050 128.901 1.149 RESID 12 (L): HA 4.780 4.780 4.775 0.005 RESID 12 (L): H 8.260 8.260 9.384 -1.124 RESID 13 (V): N 128.060 128.060 121.270 6.790 RESID 13 (V): HA 4.610 4.610 4.559 0.051 RESID 13 (V): H 8.330 8.330 7.900 0.430 RESID 14 (V): N 128.470 128.470 119.318 9.152 RESID 14 (V): HA 4.700 4.700 4.685 0.015 RESID 14 (V): H 8.840 8.840 8.966 -0.126 RESID 15 (E): N 124.840 124.840 122.976 1.864 RESID 15 (E): HA 4.620 4.620 4.770 -0.150 RESID 15 (E): H 7.950 7.950 8.374 -0.424 RESID 16 (D): N 125.840 125.840 122.145 3.695 RESID 16 (D): HA 4.540 4.540 4.200 0.340 RESID 16 (D): H 9.360 9.360 8.934 0.426 RESID 17 (E): HA 4.290 4.290 4.431 -0.141 RESID 17 (E): CA 55.540 55.540 55.984 -0.445 RESID 18 (S): N 124.990 124.990 117.834 7.156 RESID 18 (S): HA 4.610 4.610 4.350 0.260 RESID 18 (S): H 8.820 8.820 8.876 -0.056 RESID 19 (M): N 119.940 119.940 122.287 -2.347 RESID 19 (M): H 9.030 9.030 8.364 0.666 RESID 20 (I): N 118.700 118.700 117.051 1.649 RESID 20 (I): H 7.200 7.200 7.549 -0.349 RESID 21 (A): N 123.500 123.500 124.216 -0.716 RESID 21 (A): CB 18.860 18.860 19.324 -0.464 RESID 21 (A): H 8.370 8.370 8.064 0.306 RESID 22 (M): N 115.790 115.790 119.574 -3.784 RESID 22 (M): HA 4.160 4.160 4.188 -0.028 RESID 22 (M): CA 58.440 58.440 58.624 -0.185 RESID 22 (M): H 8.090 8.090 7.951 0.139 RESID 23 (L): N 120.400 120.400 116.620 3.780 RESID 23 (L): H 7.490 7.490 7.745 -0.255 RESID 24 (I): N 120.840 120.840 121.578 -0.738 RESID 24 (I): HA 3.520 3.520 4.165 -0.645 RESID 24 (I): CA 67.190 67.190 63.677 3.513 RESID 24 (I): CB 38.440 38.440 39.051 -0.611 RESID 24 (I): H 8.630 8.630 8.693 -0.063 RESID 25 (E): N 119.380 119.380 119.491 -0.111 RESID 25 (E): H 8.550 8.550 7.772 0.778 RESID 26 (D): N 119.700 119.700 117.344 2.356 RESID 26 (D): H 8.890 8.890 7.819 1.071 RESID 27 (T): N 117.460 117.460 115.463 1.997 RESID 27 (T): HA 4.270 4.270 4.030 0.240 RESID 27 (T): CA 68.890 68.890 64.964 3.926 RESID 27 (T): H 8.100 8.100 7.179 0.921 RESID 28 (L): N 120.440 120.440 123.033 -2.593 RESID 28 (L): HA 3.920 3.920 4.149 -0.229 RESID 28 (L): CA 58.440 58.440 57.790 0.650 RESID 28 (L): H 8.610 8.610 8.201 0.408 RESID 29 (C): N 116.920 116.920 116.775 0.145 RESID 29 (C): H 8.180 8.180 7.741 0.439 RESID 30 (E): N 122.820 122.820 119.410 3.410 RESID 30 (E): HA 4.160 4.160 4.209 -0.049 RESID 30 (E): CA 59.690 59.690 58.301 1.389 RESID 30 (E): H 8.060 8.060 7.873 0.187 RESID 31 (L): N 116.980 116.980 116.965 0.015 RESID 31 (L): H 7.660 7.660 7.694 -0.034 RESID 32 (G): N 105.410 105.410 106.813 -1.403 RESID 32 (G): H 7.600 7.600 8.008 -0.408 RESID 33 (H): N 119.380 119.380 117.585 1.795 RESID 33 (H): HA 5.130 5.130 4.450 0.680 RESID 33 (H): CA 56.350 56.350 57.117 -0.767 RESID 33 (H): CB 33.470 33.470 30.614 2.856 RESID 33 (H): H 7.780 7.780 7.686 0.094 RESID 34 (E): N 117.930 117.930 120.230 -2.300 RESID 34 (E): H 8.870 8.870 8.160 0.710 RESID 35 (V): N 125.860 125.860 114.288 11.572 RESID 35 (V): HA 4.710 4.710 4.340 0.370 RESID 35 (V): H 8.870 8.870 7.914 0.956 RESID 36 (A): N 132.950 132.950 128.833 4.117 RESID 36 (A): HA 4.200 4.200 4.931 -0.731 RESID 36 (A): CB 23.860 23.860 20.972 2.888 RESID 36 (A): H 9.110 9.110 8.273 0.837 RESID 37 (A): N 115.420 115.420 121.869 -6.449 RESID 37 (A): H 7.480 7.480 8.050 -0.570 RESID 38 (T): N 112.980 112.980 112.577 0.403 RESID 38 (T): H 8.170 8.170 8.318 -0.148 RESID 39 (A): CB 22.610 22.610 18.701 3.909 RESID 40 (S): N 113.630 113.630 116.123 -2.493 RESID 40 (S): HA 4.450 4.450 4.389 0.061 RESID 40 (S): CA 57.480 57.480 58.454 -0.974 RESID 40 (S): H 8.980 8.980 8.302 0.678 RESID 41 (R): N 117.890 117.890 127.702 -9.812 RESID 41 (R): CB 34.110 34.110 31.996 2.114 RESID 41 (R): H 7.340 7.340 7.948 -0.608 RESID 42 (M): N 123.460 123.460 125.726 -2.266 RESID 42 (M): HA 4.040 4.040 3.638 0.402 RESID 42 (M): H 9.340 9.340 8.913 0.427 RESID 43 (Q): N 117.010 117.010 118.929 -1.919 RESID 43 (Q): H 8.940 8.940 8.238 0.702 RESID 44 (E): N 117.430 117.430 118.989 -1.559 RESID 44 (E): CB 26.690 26.690 29.455 -2.765 RESID 44 (E): H 7.160 7.160 8.112 -0.952 RESID 45 (A): N 121.060 121.060 122.841 -1.781 RESID 45 (A): HA 3.680 3.680 3.981 -0.301 RESID 45 (A): CA 55.940 55.940 55.365 0.575 RESID 45 (A): CB 20.940 20.940 18.520 2.420 RESID 45 (A): H 8.220 8.220 8.355 -0.135 RESID 46 (L): N 116.750 116.750 119.038 -2.288 RESID 46 (L): H 8.350 8.350 8.213 0.137 RESID 47 (D): N 117.760 117.760 117.721 0.039 RESID 47 (D): H 7.400 7.400 7.861 -0.461 RESID 48 (I): N 118.660 118.660 114.206 4.454 RESID 48 (I): H 8.220 8.220 7.703 0.517 RESID 49 (A): N 123.150 123.150 123.512 -0.362 RESID 49 (A): HA 4.040 4.040 4.131 -0.091 RESID 49 (A): CA 55.940 55.940 53.617 2.323 RESID 49 (A): CB 18.120 18.120 18.857 -0.737 RESID 49 (A): H 8.610 8.610 7.766 0.844 RESID 50 (R): N 113.110 113.110 118.953 -5.843 RESID 50 (R): CB 26.570 26.570 30.077 -3.507 RESID 50 (R): H 7.440 7.440 7.930 -0.490 RESID 51 (K): N 114.910 114.910 119.373 -4.463 RESID 51 (K): H 7.550 7.550 7.564 -0.014 RESID 52 (G): N 108.150 108.150 109.117 -0.967 RESID 52 (G): H 8.920 8.920 8.224 0.696 RESID 53 (Q): N 120.450 120.450 118.657 1.793 RESID 53 (Q): H 8.320 8.320 8.341 -0.021 RESID 54 (F): N 119.090 119.090 117.718 1.372 RESID 54 (F): H 7.180 7.180 8.688 -1.508 RESID 55 (D): N 117.290 117.290 115.214 2.076 RESID 55 (D): H 9.330 9.330 8.031 1.299 RESID 56 (I): N 109.550 109.550 122.918 -13.368 RESID 56 (I): HA 5.220 5.220 4.387 0.833 RESID 56 (I): CA 59.690 59.690 60.435 -0.745 RESID 56 (I): H 7.690 7.690 8.147 -0.457 RESID 57 (A): N 122.390 122.390 128.719 -6.329 RESID 57 (A): HA 5.480 5.480 5.579 -0.099 RESID 57 (A): CA 50.940 50.940 50.618 0.322 RESID 57 (A): H 8.000 8.000 8.448 -0.448 RESID 59 (I): N 122.950 122.950 129.367 -6.417 RESID 59 (I): HA 4.990 4.990 4.580 0.410 RESID 59 (I): CA 57.190 57.190 59.647 -2.457 RESID 59 (I): H 8.930 8.930 7.590 1.340 RESID 60 (D): N 127.320 127.320 122.936 4.384 RESID 60 (D): HA 5.100 5.100 4.422 0.678 RESID 60 (D): CA 55.100 55.100 53.589 1.511 RESID 60 (D): H 8.360 8.360 7.483 0.877 RESID 61 (V): N 121.040 121.040 118.135 2.905 RESID 61 (V): HA 3.700 3.700 3.810 -0.110 RESID 61 (V): CA 64.630 64.630 62.620 2.010 RESID 61 (V): CB 31.590 31.590 31.588 0.002 RESID 61 (V): H 8.540 8.540 8.289 0.251 RESID 63 (L): N 121.830 121.830 112.327 9.503 RESID 63 (L): HA 4.400 4.400 5.001 -0.601 RESID 63 (L): CA 52.810 52.810 53.805 -0.995 RESID 63 (L): H 8.960 8.960 7.294 1.666 RESID 64 (D): N 128.450 128.450 118.369 10.081 RESID 64 (D): HA 4.290 4.290 4.358 -0.068 RESID 64 (D): CA 55.940 55.940 55.363 0.577 RESID 64 (D): CB 40.390 40.390 39.570 0.820 RESID 64 (D): H 9.840 9.840 9.055 0.785 RESID 65 (G): N 133.580 133.580 102.698 30.882 RESID 65 (G): H 8.400 8.400 7.807 0.593 RESID 66 (E): N 121.110 121.110 120.412 0.698 RESID 66 (E): HA 4.920 4.920 4.072 0.848 RESID 66 (E): CA 53.100 53.100 56.459 -3.359 RESID 66 (E): H 7.790 7.790 7.810 -0.020 RESID 69 (Y): N 120.020 120.020 116.985 3.035 RESID 69 (Y): HA 4.410 4.410 4.156 0.254 RESID 69 (Y): CA 60.970 60.970 57.066 3.904 RESID 69 (Y): H 6.480 6.480 7.936 -1.456 RESID 71 (V): N 115.000 115.000 121.187 -6.187 RESID 71 (V): H 7.640 7.640 7.529 0.111 RESID 72 (A): N 122.000 122.000 122.654 -0.654 RESID 72 (A): CB 20.110 20.110 17.918 2.192 RESID 72 (A): H 6.890 6.890 7.662 -0.772 RESID 73 (D): N 116.020 116.020 118.153 -2.133 RESID 73 (D): H 8.610 8.610 7.569 1.041 RESID 74 (I): N 120.950 120.950 120.600 0.350 RESID 74 (I): H 7.060 7.060 7.355 -0.295 RESID 75 (L): N 119.760 119.760 119.266 0.494 RESID 75 (L): H 7.460 7.460 8.551 -1.091 RESID 76 (A): N 121.160 121.160 121.529 -0.369 RESID 76 (A): H 8.910 8.910 8.029 0.881 RESID 77 (E): N 120.340 120.340 120.222 0.118 RESID 77 (E): H 7.800 7.800 8.167 -0.367 RESID 78 (R): N 116.210 116.210 117.661 -1.451 RESID 78 (R): H 7.740 7.740 7.559 0.181 RESID 79 (N): N 116.230 116.230 119.367 -3.137 RESID 79 (N): H 8.030 8.030 7.961 0.069 RESID 80 (V): N 121.200 121.200 114.593 6.607 RESID 80 (V): H 8.200 8.200 7.655 0.545 RESID 82 (F): N 113.440 113.440 120.622 -7.182 RESID 82 (F): HA 5.690 5.690 4.979 0.711 RESID 82 (F): CA 55.480 55.480 56.544 -1.064 RESID 82 (F): CB 43.610 43.610 40.739 2.871 RESID 82 (F): H 7.310 7.310 8.838 -1.528 RESID 83 (I): N 115.230 115.230 118.528 -3.298 RESID 83 (I): HA 4.260 4.260 3.644 0.616 RESID 83 (I): CA 59.690 59.690 60.962 -1.272 RESID 83 (I): H 7.880 7.880 7.653 0.227 RESID 84 (F): N 122.680 122.680 122.977 -0.297 RESID 84 (F): HA 6.190 6.190 4.968 1.222 RESID 84 (F): CA 55.470 55.470 57.065 -1.595 RESID 84 (F): H 8.360 8.360 7.918 0.442 RESID 85 (A): N 123.760 123.760 125.370 -1.610 RESID 85 (A): HA 5.540 5.540 5.092 0.448 RESID 85 (A): CA 50.940 50.940 52.000 -1.060 RESID 85 (A): H 8.570 8.570 8.057 0.513 RESID 86 (T): N 114.260 114.260 115.984 -1.724 RESID 86 (T): HA 4.290 4.290 4.527 -0.237 RESID 86 (T): CA 56.720 56.720 59.570 -2.850 RESID 86 (T): CB 69.610 69.610 71.886 -2.276 RESID 86 (T): H 8.640 8.640 7.597 1.043 RESID 87 (G): N 112.830 112.830 108.660 4.170 RESID 87 (G): H 8.590 8.590 8.577 0.013 RESID 89 (G): N 111.750 111.750 104.848 6.902 RESID 89 (G): H 8.300 8.300 7.494 0.806 RESID 90 (S): CA 57.970 57.970 56.741 1.229 RESID 90 (S): H 4.990 4.990 6.856 -1.866 RESID 91 (K): N 122.950 122.950 117.189 5.761 RESID 91 (K): H 8.180 8.180 8.507 -0.327 RESID 92 (G): N 109.390 109.390 108.995 0.395 RESID 92 (G): H 8.320 8.320 8.200 0.120 RESID 93 (L): N 121.760 121.760 119.470 2.290 RESID 93 (L): CB 42.970 42.970 41.746 1.224 RESID 93 (L): H 7.910 7.910 7.621 0.289 RESID 94 (D): N 122.710 122.710 120.834 1.876 RESID 94 (D): H 7.650 7.650 8.260 -0.610 RESID 95 (T): N 117.650 117.650 112.363 5.287 RESID 95 (T): H 8.210 8.210 8.122 0.088 RESID 96 (R): N 122.360 122.360 121.316 1.044 RESID 96 (R): H 8.700 8.700 8.692 0.008 RESID 97 (Y): N 117.080 117.080 117.456 -0.376 RESID 97 (Y): CB 39.220 39.220 38.189 1.031 RESID 97 (Y): H 8.000 8.000 7.403 0.597 RESID 98 (S): N 114.730 114.730 113.053 1.677 RESID 98 (S): H 7.580 7.580 7.665 -0.085 RESID 99 (N): N 117.230 117.230 114.388 2.842 RESID 99 (N): H 8.600 8.600 8.539 0.061 RESID 100 (I): N 124.250 124.250 112.729 11.521 RESID 100 (I): H 7.520 7.520 7.333 0.187 RESID 102 (L): N 121.060 121.060 118.819 2.241 RESID 102 (L): H 7.870 7.870 7.547 0.323 RESID 103 (L): N 126.970 126.970 115.383 11.587 RESID 103 (L): HA 4.620 4.620 4.692 -0.072 RESID 103 (L): CA 54.690 54.690 54.688 0.002 RESID 103 (L): H 9.080 9.080 7.979 1.101 RESID 104 (T): N 118.430 118.430 117.233 1.197 RESID 104 (T): HA 4.760 4.760 4.515 0.245 RESID 104 (T): CA 63.440 63.440 63.046 0.394 RESID 104 (T): H 8.430 8.430 8.496 -0.066 RESID 105 (K): N 122.030 122.030 117.183 4.847 RESID 105 (K): HA 4.290 4.290 4.764 -0.474 RESID 105 (K): CA 54.690 54.690 56.138 -1.448 RESID 105 (K): H 8.170 8.170 8.112 0.058 RESID 107 (F): N 118.490 118.490 116.762 1.728 RESID 107 (F): H 7.470 7.470 8.207 -0.737 RESID 109 (D): N 124.810 124.810 116.913 7.897 RESID 109 (D): HA 4.710 4.710 4.655 0.055 RESID 109 (D): H 9.130 9.130 8.103 1.027 RESID 110 (S): HA 4.270 4.270 4.093 0.177 RESID 110 (S): CA 59.690 59.690 61.132 -1.442 RESID 111 (E): N 123.780 123.780 120.124 3.656 RESID 111 (E): HA 4.060 4.060 3.987 0.073 RESID 111 (E): CA 58.440 58.440 59.464 -1.024 RESID 111 (E): H 7.410 7.410 8.480 -1.070 RESID 112 (L): N 120.180 120.180 117.744 2.436 RESID 112 (L): HA 3.900 3.900 3.880 0.020 RESID 112 (L): CA 58.440 58.440 57.490 0.950 RESID 112 (L): H 7.670 7.670 7.852 -0.182 RESID 113 (E): N 118.380 118.380 118.890 -0.510 RESID 113 (E): HA 3.730 3.730 3.723 0.007 RESID 113 (E): CA 60.940 60.940 59.560 1.380 RESID 113 (E): H 8.530 8.530 8.418 0.112 RESID 114 (A): N 117.790 117.790 120.722 -2.932 RESID 114 (A): HA 4.140 4.140 3.850 0.290 RESID 114 (A): CA 55.540 55.540 55.140 0.400 RESID 114 (A): CB 18.440 18.440 18.742 -0.302 RESID 114 (A): H 7.480 7.480 7.591 -0.111 RESID 115 (V): N 116.000 116.000 114.685 1.315 RESID 115 (V): HA 4.030 4.030 4.201 -0.171 RESID 115 (V): CA 65.940 65.940 63.571 2.369 RESID 115 (V): H 7.540 7.540 7.876 -0.336 RESID 116 (L): HA 4.280 4.280 4.351 -0.071 RESID 116 (L): CA 57.570 57.570 56.498 1.072 RESID 117 (V): N 119.140 119.140 114.125 5.015 RESID 117 (V): H 8.200 8.200 8.357 -0.157 RESID 120 (S): N 115.730 115.730 118.183 -2.453 RESID 120 (S): H 7.780 7.780 7.677 0.103 RESID 121 (K): N 120.870 120.870 118.049 2.821 RESID 121 (K): H 7.540 7.540 8.803 -1.263 RESID 122 (E): N 120.160 120.160 120.758 -0.598 RESID 122 (E): H 8.140 8.140 7.861 0.279 N HA C CA CB H RESID 5 (T): 3.960 ----- ----- ----- ----- 0.397 RESID 6 (E): 3.795 ----- ----- ----- ----- -0.268 RESID 7 (R): -0.908 ----- ----- ----- ----- -0.197 RESID 8 (R): 4.572 0.374 ----- ----- ----- -0.141 RESID 9 (L): 11.957 0.373 ----- ----- ----- 3.444 RESID 10 (R): -3.470 0.530 ----- 1.312 ----- -0.379 RESID 11 (V): 5.947 -0.011 ----- ----- ----- 0.842 RESID 12 (L): 1.149 0.005 ----- ----- ----- -1.124 RESID 13 (V): 6.790 0.051 ----- ----- ----- 0.430 RESID 14 (V): 9.152 0.015 ----- ----- ----- -0.126 RESID 15 (E): 1.864 -0.150 ----- ----- ----- -0.424 RESID 16 (D): 3.695 0.340 ----- ----- ----- 0.426 RESID 17 (E): ----- -0.141 ----- -0.445 ----- ----- RESID 18 (S): 7.156 0.260 ----- ----- ----- -0.056 RESID 19 (M): -2.347 ----- ----- ----- ----- 0.666 RESID 20 (I): 1.649 ----- ----- ----- ----- -0.349 RESID 21 (A): -0.716 ----- ----- ----- -0.464 0.306 RESID 22 (M): -3.784 -0.028 ----- -0.185 ----- 0.139 RESID 23 (L): 3.780 ----- ----- ----- ----- -0.255 RESID 24 (I): -0.738 -0.645 ----- 3.513 -0.611 -0.063 RESID 25 (E): -0.111 ----- ----- ----- ----- 0.778 RESID 26 (D): 2.356 ----- ----- ----- ----- 1.071 RESID 27 (T): 1.997 0.240 ----- 3.926 ----- 0.921 RESID 28 (L): -2.593 -0.229 ----- 0.650 ----- 0.408 RESID 29 (C): 0.145 ----- ----- ----- ----- 0.439 RESID 30 (E): 3.410 -0.049 ----- 1.389 ----- 0.187 RESID 31 (L): 0.015 ----- ----- ----- ----- -0.034 RESID 32 (G): -1.403 ----- ----- ----- ----- -0.408 RESID 33 (H): 1.795 0.680 ----- -0.767 2.856 0.094 RESID 34 (E): -2.300 ----- ----- ----- ----- 0.710 RESID 35 (V): 11.572 0.370 ----- ----- ----- 0.956 RESID 36 (A): 4.117 -0.731 ----- ----- 2.888 0.837 RESID 37 (A): -6.449 ----- ----- ----- ----- -0.570 RESID 38 (T): 0.403 ----- ----- ----- ----- -0.148 RESID 39 (A): ----- ----- ----- ----- 3.909 ----- RESID 40 (S): -2.493 0.061 ----- -0.974 ----- 0.678 RESID 41 (R): -9.812 ----- ----- ----- 2.114 -0.608 RESID 42 (M): -2.266 0.402 ----- ----- ----- 0.427 RESID 43 (Q): -1.919 ----- ----- ----- ----- 0.702 RESID 44 (E): -1.559 ----- ----- ----- -2.765 -0.952 RESID 45 (A): -1.781 -0.301 ----- 0.575 2.420 -0.135 RESID 46 (L): -2.288 ----- ----- ----- ----- 0.137 RESID 47 (D): 0.039 ----- ----- ----- ----- -0.461 RESID 48 (I): 4.454 ----- ----- ----- ----- 0.517 RESID 49 (A): -0.362 -0.091 ----- 2.323 -0.737 0.844 RESID 50 (R): -5.843 ----- ----- ----- -3.507 -0.490 RESID 51 (K): -4.463 ----- ----- ----- ----- -0.014 RESID 52 (G): -0.967 ----- ----- ----- ----- 0.696 RESID 53 (Q): 1.793 ----- ----- ----- ----- -0.021 RESID 54 (F): 1.372 ----- ----- ----- ----- -1.508 RESID 55 (D): 2.076 ----- ----- ----- ----- 1.299 RESID 56 (I): -13.368 0.833 ----- -0.745 ----- -0.457 RESID 57 (A): -6.329 -0.099 ----- 0.322 ----- -0.448 RESID 59 (I): -6.417 0.410 ----- -2.457 ----- 1.340 RESID 60 (D): 4.384 0.678 ----- 1.511 ----- 0.877 RESID 61 (V): 2.905 -0.110 ----- 2.010 0.002 0.251 RESID 63 (L): 9.503 -0.601 ----- -0.995 ----- 1.666 RESID 64 (D): 10.081 -0.068 ----- 0.577 0.820 0.785 RESID 65 (G): 30.882 ----- ----- ----- ----- 0.593 RESID 66 (E): 0.698 0.848 ----- -3.359 ----- -0.020 RESID 69 (Y): 3.035 0.254 ----- 3.904 ----- -1.456 RESID 71 (V): -6.187 ----- ----- ----- ----- 0.111 RESID 72 (A): -0.654 ----- ----- ----- 2.192 -0.772 RESID 73 (D): -2.133 ----- ----- ----- ----- 1.041 RESID 74 (I): 0.350 ----- ----- ----- ----- -0.295 RESID 75 (L): 0.494 ----- ----- ----- ----- -1.091 RESID 76 (A): -0.369 ----- ----- ----- ----- 0.881 RESID 77 (E): 0.118 ----- ----- ----- ----- -0.367 RESID 78 (R): -1.451 ----- ----- ----- ----- 0.181 RESID 79 (N): -3.137 ----- ----- ----- ----- 0.069 RESID 80 (V): 6.607 ----- ----- ----- ----- 0.545 RESID 82 (F): -7.182 0.711 ----- -1.064 2.871 -1.528 RESID 83 (I): -3.298 0.616 ----- -1.272 ----- 0.227 RESID 84 (F): -0.297 1.222 ----- -1.595 ----- 0.442 RESID 85 (A): -1.610 0.448 ----- -1.060 ----- 0.513 RESID 86 (T): -1.724 -0.237 ----- -2.850 -2.276 1.043 RESID 87 (G): 4.170 ----- ----- ----- ----- 0.013 RESID 89 (G): 6.902 ----- ----- ----- ----- 0.806 RESID 90 (S): ----- ----- ----- 1.229 ----- -1.866 RESID 91 (K): 5.761 ----- ----- ----- ----- -0.327 RESID 92 (G): 0.395 ----- ----- ----- ----- 0.120 RESID 93 (L): 2.290 ----- ----- ----- 1.224 0.289 RESID 94 (D): 1.876 ----- ----- ----- ----- -0.610 RESID 95 (T): 5.287 ----- ----- ----- ----- 0.088 RESID 96 (R): 1.044 ----- ----- ----- ----- 0.008 RESID 97 (Y): -0.376 ----- ----- ----- 1.031 0.597 RESID 98 (S): 1.677 ----- ----- ----- ----- -0.085 RESID 99 (N): 2.842 ----- ----- ----- ----- 0.061 RESID 100 (I): 11.521 ----- ----- ----- ----- 0.187 RESID 102 (L): 2.241 ----- ----- ----- ----- 0.323 RESID 103 (L): 11.587 -0.072 ----- 0.002 ----- 1.101 RESID 104 (T): 1.197 0.245 ----- 0.394 ----- -0.066 RESID 105 (K): 4.847 -0.474 ----- -1.448 ----- 0.058 RESID 107 (F): 1.728 ----- ----- ----- ----- -0.737 RESID 109 (D): 7.897 0.055 ----- ----- ----- 1.027 RESID 110 (S): ----- 0.177 ----- -1.442 ----- ----- RESID 111 (E): 3.656 0.073 ----- -1.024 ----- -1.070 RESID 112 (L): 2.436 0.020 ----- 0.950 ----- -0.182 RESID 113 (E): -0.510 0.007 ----- 1.380 ----- 0.112 RESID 114 (A): -2.932 0.290 ----- 0.400 -0.302 -0.111 RESID 115 (V): 1.315 -0.171 ----- 2.369 ----- -0.336 RESID 116 (L): ----- -0.071 ----- 1.072 ----- ----- RESID 117 (V): 5.015 ----- ----- ----- ----- -0.157 RESID 120 (S): -2.453 ----- ----- ----- ----- 0.103 RESID 121 (K): 2.821 ----- ----- ----- ----- -1.263 RESID 122 (E): -0.598 ----- ----- ----- ----- 0.279 DATA CS_STAT_INFO N RMS: 5.519 ppm Count: 102 Average Difference: -1.362 +/- 5.374 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 50 Average Difference: -0.133 +/- 0.396 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: 1.759 ppm Count: 36 Average Difference: -0.226 +/- 1.769 ppm DATA CS_STAT_INFO CB RMS: 2.170 ppm Count: 18 Average Difference: -0.648 +/- 2.131 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 103 Average Difference: -0.119 +/- 0.742 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 124.022 -2.502 RESID 4 (M): H 8.450 8.450 8.890 -0.440 RESID 5 (T): N 115.270 115.270 113.837 1.433 RESID 5 (T): H 8.090 8.090 7.877 0.213 RESID 6 (E): N 123.580 123.580 118.658 4.922 RESID 6 (E): H 8.430 8.430 8.827 -0.397 RESID 7 (R): N 120.850 120.850 117.093 3.757 RESID 7 (R): H 8.030 8.030 7.904 0.126 RESID 8 (R): N 125.410 125.410 119.258 6.152 RESID 8 (R): HA 4.370 4.370 4.519 -0.149 RESID 8 (R): H 8.310 8.310 8.429 -0.119 RESID 9 (L): N 130.330 130.330 122.342 7.988 RESID 9 (L): HA 4.610 4.610 4.257 0.353 RESID 9 (L): H 11.100 11.100 8.114 2.986 RESID 10 (R): N 121.420 121.420 122.902 -1.482 RESID 10 (R): HA 5.010 5.010 4.476 0.534 RESID 10 (R): CA 55.940 55.940 54.432 1.508 RESID 10 (R): H 9.620 9.620 8.346 1.274 RESID 11 (V): N 125.110 125.110 118.304 6.806 RESID 11 (V): HA 4.970 4.970 4.735 0.235 RESID 11 (V): H 9.210 9.210 8.280 0.930 RESID 12 (L): N 130.050 130.050 129.713 0.337 RESID 12 (L): HA 4.780 4.780 4.711 0.069 RESID 12 (L): H 8.260 8.260 8.804 -0.544 RESID 13 (V): N 128.060 128.060 125.159 2.901 RESID 13 (V): HA 4.610 4.610 4.301 0.309 RESID 13 (V): H 8.330 8.330 8.092 0.238 RESID 14 (V): N 128.470 128.470 119.644 8.826 RESID 14 (V): HA 4.700 4.700 4.691 0.009 RESID 14 (V): H 8.840 8.840 8.981 -0.141 RESID 15 (E): N 124.840 124.840 123.685 1.155 RESID 15 (E): HA 4.620 4.620 4.723 -0.103 RESID 15 (E): H 7.950 7.950 8.259 -0.309 RESID 16 (D): N 125.840 125.840 120.777 5.063 RESID 16 (D): HA 4.540 4.540 4.310 0.230 RESID 16 (D): H 9.360 9.360 8.792 0.568 RESID 17 (E): HA 4.290 4.290 4.394 -0.104 RESID 17 (E): CA 55.540 55.540 55.889 -0.348 RESID 18 (S): N 124.990 124.990 115.523 9.467 RESID 18 (S): HA 4.610 4.610 4.421 0.189 RESID 18 (S): H 8.820 8.820 8.823 -0.003 RESID 19 (M): N 119.940 119.940 122.624 -2.684 RESID 19 (M): H 9.030 9.030 8.306 0.724 RESID 20 (I): N 118.700 118.700 117.554 1.146 RESID 20 (I): H 7.200 7.200 7.528 -0.328 RESID 21 (A): N 123.500 123.500 124.420 -0.920 RESID 21 (A): CB 18.860 18.860 18.728 0.132 RESID 21 (A): H 8.370 8.370 8.164 0.206 RESID 22 (M): N 115.790 115.790 119.177 -3.387 RESID 22 (M): HA 4.160 4.160 4.261 -0.101 RESID 22 (M): CA 58.440 58.440 58.449 -0.009 RESID 22 (M): H 8.090 8.090 7.720 0.370 RESID 23 (L): N 120.400 120.400 119.117 1.283 RESID 23 (L): H 7.490 7.490 7.697 -0.207 RESID 24 (I): N 120.840 120.840 120.404 0.436 RESID 24 (I): HA 3.520 3.520 4.270 -0.750 RESID 24 (I): CA 67.190 67.190 62.993 4.197 RESID 24 (I): CB 38.440 38.440 39.591 -1.151 RESID 24 (I): H 8.630 8.630 8.302 0.328 RESID 25 (E): N 119.380 119.380 120.645 -1.265 RESID 25 (E): H 8.550 8.550 7.892 0.658 RESID 26 (D): N 119.700 119.700 116.261 3.439 RESID 26 (D): H 8.890 8.890 7.786 1.104 RESID 27 (T): N 117.460 117.460 114.097 3.363 RESID 27 (T): HA 4.270 4.270 4.028 0.242 RESID 27 (T): CA 68.890 68.890 64.922 3.968 RESID 27 (T): H 8.100 8.100 7.324 0.776 RESID 28 (L): N 120.440 120.440 121.814 -1.374 RESID 28 (L): HA 3.920 3.920 4.323 -0.403 RESID 28 (L): CA 58.440 58.440 57.715 0.725 RESID 28 (L): H 8.610 8.610 8.773 -0.163 RESID 29 (C): N 116.920 116.920 119.085 -2.165 RESID 29 (C): H 8.180 8.180 7.801 0.379 RESID 30 (E): N 122.820 122.820 119.741 3.079 RESID 30 (E): HA 4.160 4.160 4.243 -0.083 RESID 30 (E): CA 59.690 59.690 58.294 1.396 RESID 30 (E): H 8.060 8.060 7.644 0.416 RESID 31 (L): N 116.980 116.980 117.943 -0.963 RESID 31 (L): H 7.660 7.660 7.595 0.065 RESID 32 (G): N 105.410 105.410 104.933 0.477 RESID 32 (G): H 7.600 7.600 8.284 -0.684 RESID 33 (H): N 119.380 119.380 118.053 1.327 RESID 33 (H): HA 5.130 5.130 4.254 0.876 RESID 33 (H): CA 56.350 56.350 58.176 -1.826 RESID 33 (H): CB 33.470 33.470 30.091 3.379 RESID 33 (H): H 7.780 7.780 7.726 0.054 RESID 34 (E): N 117.930 117.930 119.787 -1.857 RESID 34 (E): H 8.870 8.870 8.414 0.456 RESID 35 (V): N 125.860 125.860 114.492 11.368 RESID 35 (V): HA 4.710 4.710 4.344 0.366 RESID 35 (V): H 8.870 8.870 7.844 1.026 RESID 36 (A): N 132.950 132.950 130.387 2.563 RESID 36 (A): HA 4.200 4.200 4.318 -0.118 RESID 36 (A): CB 23.860 23.860 19.719 4.141 RESID 36 (A): H 9.110 9.110 8.228 0.882 RESID 37 (A): N 115.420 115.420 120.438 -5.018 RESID 37 (A): H 7.480 7.480 8.006 -0.526 RESID 38 (T): N 112.980 112.980 114.036 -1.056 RESID 38 (T): H 8.170 8.170 7.987 0.183 RESID 39 (A): CB 22.610 22.610 18.752 3.858 RESID 40 (S): N 113.630 113.630 115.701 -2.071 RESID 40 (S): HA 4.450 4.450 4.421 0.029 RESID 40 (S): CA 57.480 57.480 58.797 -1.317 RESID 40 (S): H 8.980 8.980 8.678 0.302 RESID 41 (R): N 117.890 117.890 127.606 -9.716 RESID 41 (R): CB 34.110 34.110 32.437 1.673 RESID 41 (R): H 7.340 7.340 8.708 -1.368 RESID 42 (M): N 123.460 123.460 124.825 -1.365 RESID 42 (M): HA 4.040 4.040 3.653 0.387 RESID 42 (M): H 9.340 9.340 8.902 0.438 RESID 43 (Q): N 117.010 117.010 118.756 -1.746 RESID 43 (Q): H 8.940 8.940 8.532 0.408 RESID 44 (E): N 117.430 117.430 118.433 -1.003 RESID 44 (E): CB 26.690 26.690 29.126 -2.436 RESID 44 (E): H 7.160 7.160 8.278 -1.118 RESID 45 (A): N 121.060 121.060 122.968 -1.908 RESID 45 (A): HA 3.680 3.680 3.896 -0.216 RESID 45 (A): CA 55.940 55.940 55.073 0.867 RESID 45 (A): CB 20.940 20.940 18.187 2.753 RESID 45 (A): H 8.220 8.220 8.696 -0.476 RESID 46 (L): N 116.750 116.750 118.689 -1.939 RESID 46 (L): H 8.350 8.350 7.793 0.557 RESID 47 (D): N 117.760 117.760 118.498 -0.738 RESID 47 (D): H 7.400 7.400 8.080 -0.680 RESID 48 (I): N 118.660 118.660 114.040 4.620 RESID 48 (I): H 8.220 8.220 7.857 0.363 RESID 49 (A): N 123.150 123.150 122.916 0.234 RESID 49 (A): HA 4.040 4.040 4.135 -0.095 RESID 49 (A): CA 55.940 55.940 54.047 1.893 RESID 49 (A): CB 18.120 18.120 19.614 -1.494 RESID 49 (A): H 8.610 8.610 7.390 1.220 RESID 50 (R): N 113.110 113.110 118.420 -5.310 RESID 50 (R): CB 26.570 26.570 29.305 -2.735 RESID 50 (R): H 7.440 7.440 8.061 -0.621 RESID 51 (K): N 114.910 114.910 119.425 -4.515 RESID 51 (K): H 7.550 7.550 7.740 -0.190 RESID 52 (G): N 108.150 108.150 107.854 0.296 RESID 52 (G): H 8.920 8.920 8.414 0.506 RESID 53 (Q): N 120.450 120.450 115.610 4.840 RESID 53 (Q): H 8.320 8.320 8.102 0.218 RESID 54 (F): N 119.090 119.090 116.152 2.938 RESID 54 (F): H 7.180 7.180 7.544 -0.364 RESID 55 (D): N 117.290 117.290 119.721 -2.431 RESID 55 (D): H 9.330 9.330 8.302 1.028 RESID 56 (I): N 109.550 109.550 116.972 -7.422 RESID 56 (I): HA 5.220 5.220 4.298 0.922 RESID 56 (I): CA 59.690 59.690 60.716 -1.026 RESID 56 (I): H 7.690 7.690 7.912 -0.222 RESID 57 (A): N 122.390 122.390 127.225 -4.835 RESID 57 (A): HA 5.480 5.480 5.403 0.077 RESID 57 (A): CA 50.940 50.940 50.811 0.129 RESID 57 (A): H 8.000 8.000 8.318 -0.318 RESID 59 (I): N 122.950 122.950 128.932 -5.982 RESID 59 (I): HA 4.990 4.990 4.352 0.638 RESID 59 (I): CA 57.190 57.190 60.247 -3.057 RESID 59 (I): H 8.930 8.930 7.605 1.325 RESID 60 (D): N 127.320 127.320 124.174 3.146 RESID 60 (D): HA 5.100 5.100 4.747 0.353 RESID 60 (D): CA 55.100 55.100 54.353 0.747 RESID 60 (D): H 8.360 8.360 7.620 0.740 RESID 61 (V): N 121.040 121.040 118.296 2.744 RESID 61 (V): HA 3.700 3.700 3.762 -0.062 RESID 61 (V): CA 64.630 64.630 63.471 1.159 RESID 61 (V): CB 31.590 31.590 31.589 0.001 RESID 61 (V): H 8.540 8.540 8.623 -0.083 RESID 63 (L): N 121.830 121.830 121.378 0.452 RESID 63 (L): HA 4.400 4.400 4.552 -0.152 RESID 63 (L): CA 52.810 52.810 54.159 -1.349 RESID 63 (L): H 8.960 8.960 7.555 1.405 RESID 64 (D): N 128.450 128.450 120.917 7.533 RESID 64 (D): HA 4.290 4.290 4.354 -0.064 RESID 64 (D): CA 55.940 55.940 55.409 0.531 RESID 64 (D): CB 40.390 40.390 39.853 0.537 RESID 64 (D): H 9.840 9.840 8.972 0.868 RESID 65 (G): N 133.580 133.580 102.703 30.877 RESID 65 (G): H 8.400 8.400 8.085 0.315 RESID 66 (E): N 121.110 121.110 119.457 1.653 RESID 66 (E): HA 4.920 4.920 3.987 0.933 RESID 66 (E): CA 53.100 53.100 56.228 -3.128 RESID 66 (E): H 7.790 7.790 7.716 0.074 RESID 69 (Y): N 120.020 120.020 115.038 4.982 RESID 69 (Y): HA 4.410 4.410 4.256 0.154 RESID 69 (Y): CA 60.970 60.970 58.200 2.770 RESID 69 (Y): H 6.480 6.480 7.297 -0.817 RESID 71 (V): N 115.000 115.000 121.229 -6.229 RESID 71 (V): H 7.640 7.640 7.666 -0.026 RESID 72 (A): N 122.000 122.000 122.720 -0.720 RESID 72 (A): CB 20.110 20.110 18.231 1.879 RESID 72 (A): H 6.890 6.890 8.126 -1.236 RESID 73 (D): N 116.020 116.020 118.406 -2.386 RESID 73 (D): H 8.610 8.610 7.765 0.845 RESID 74 (I): N 120.950 120.950 121.115 -0.165 RESID 74 (I): H 7.060 7.060 7.356 -0.296 RESID 75 (L): N 119.760 119.760 119.798 -0.038 RESID 75 (L): H 7.460 7.460 8.571 -1.111 RESID 76 (A): N 121.160 121.160 119.418 1.742 RESID 76 (A): H 8.910 8.910 8.284 0.626 RESID 77 (E): N 120.340 120.340 119.433 0.907 RESID 77 (E): H 7.800 7.800 8.174 -0.374 RESID 78 (R): N 116.210 116.210 114.901 1.309 RESID 78 (R): H 7.740 7.740 7.367 0.372 RESID 79 (N): N 116.230 116.230 119.909 -3.679 RESID 79 (N): H 8.030 8.030 7.627 0.403 RESID 80 (V): N 121.200 121.200 121.925 -0.725 RESID 80 (V): H 8.200 8.200 7.459 0.741 RESID 82 (F): N 113.440 113.440 118.337 -4.897 RESID 82 (F): HA 5.690 5.690 4.923 0.767 RESID 82 (F): CA 55.480 55.480 55.466 0.014 RESID 82 (F): CB 43.610 43.610 40.311 3.299 RESID 82 (F): H 7.310 7.310 7.887 -0.577 RESID 83 (I): N 115.230 115.230 118.343 -3.113 RESID 83 (I): HA 4.260 4.260 3.635 0.625 RESID 83 (I): CA 59.690 59.690 60.147 -0.457 RESID 83 (I): H 7.880 7.880 7.612 0.268 RESID 84 (F): N 122.680 122.680 122.446 0.234 RESID 84 (F): HA 6.190 6.190 4.901 1.289 RESID 84 (F): CA 55.470 55.470 57.186 -1.716 RESID 84 (F): H 8.360 8.360 8.557 -0.197 RESID 85 (A): N 123.760 123.760 122.915 0.845 RESID 85 (A): HA 5.540 5.540 5.667 -0.127 RESID 85 (A): CA 50.940 50.940 51.342 -0.402 RESID 85 (A): H 8.570 8.570 8.014 0.556 RESID 86 (T): N 114.260 114.260 113.602 0.658 RESID 86 (T): HA 4.290 4.290 4.749 -0.459 RESID 86 (T): CA 56.720 56.720 61.291 -4.571 RESID 86 (T): CB 69.610 69.610 68.941 0.669 RESID 86 (T): H 8.640 8.640 8.288 0.352 RESID 87 (G): N 112.830 112.830 110.265 2.565 RESID 87 (G): H 8.590 8.590 8.546 0.044 RESID 89 (G): N 111.750 111.750 109.002 2.748 RESID 89 (G): H 8.300 8.300 8.008 0.292 RESID 90 (S): CA 57.970 57.970 56.969 1.001 RESID 90 (S): H 4.990 4.990 8.135 -3.145 RESID 91 (K): N 122.950 122.950 121.299 1.651 RESID 91 (K): H 8.180 8.180 8.448 -0.268 RESID 92 (G): N 109.390 109.390 108.617 0.773 RESID 92 (G): H 8.320 8.320 8.378 -0.058 RESID 93 (L): N 121.760 121.760 117.251 4.509 RESID 93 (L): CB 42.970 42.970 41.550 1.420 RESID 93 (L): H 7.910 7.910 7.616 0.294 RESID 94 (D): N 122.710 122.710 120.629 2.081 RESID 94 (D): H 7.650 7.650 8.360 -0.710 RESID 95 (T): N 117.650 117.650 113.460 4.190 RESID 95 (T): H 8.210 8.210 8.105 0.105 RESID 96 (R): N 122.360 122.360 120.043 2.317 RESID 96 (R): H 8.700 8.700 8.924 -0.224 RESID 97 (Y): N 117.080 117.080 119.244 -2.164 RESID 97 (Y): CB 39.220 39.220 37.604 1.616 RESID 97 (Y): H 8.000 8.000 7.684 0.316 RESID 98 (S): N 114.730 114.730 113.855 0.875 RESID 98 (S): H 7.580 7.580 8.001 -0.421 RESID 99 (N): N 117.230 117.230 113.658 3.572 RESID 99 (N): H 8.600 8.600 8.424 0.176 RESID 100 (I): N 124.250 124.250 111.239 13.011 RESID 100 (I): H 7.520 7.520 7.636 -0.116 RESID 102 (L): N 121.060 121.060 119.615 1.445 RESID 102 (L): H 7.870 7.870 7.973 -0.103 RESID 103 (L): N 126.970 126.970 114.319 12.651 RESID 103 (L): HA 4.620 4.620 4.867 -0.247 RESID 103 (L): CA 54.690 54.690 54.510 0.180 RESID 103 (L): H 9.080 9.080 8.042 1.038 RESID 104 (T): N 118.430 118.430 114.325 4.105 RESID 104 (T): HA 4.760 4.760 4.570 0.190 RESID 104 (T): CA 63.440 63.440 60.537 2.903 RESID 104 (T): H 8.430 8.430 8.278 0.152 RESID 105 (K): N 122.030 122.030 119.423 2.607 RESID 105 (K): HA 4.290 4.290 4.434 -0.144 RESID 105 (K): CA 54.690 54.690 57.447 -2.757 RESID 105 (K): H 8.170 8.170 8.286 -0.116 RESID 107 (F): N 118.490 118.490 112.405 6.085 RESID 107 (F): H 7.470 7.470 8.693 -1.223 RESID 109 (D): N 124.810 124.810 117.028 7.782 RESID 109 (D): HA 4.710 4.710 4.909 -0.199 RESID 109 (D): H 9.130 9.130 8.385 0.745 RESID 110 (S): HA 4.270 4.270 4.296 -0.026 RESID 110 (S): CA 59.690 59.690 61.125 -1.435 RESID 111 (E): N 123.780 123.780 119.552 4.228 RESID 111 (E): HA 4.060 4.060 3.947 0.113 RESID 111 (E): CA 58.440 58.440 59.996 -1.556 RESID 111 (E): H 7.410 7.410 8.628 -1.218 RESID 112 (L): N 120.180 120.180 116.348 3.832 RESID 112 (L): HA 3.900 3.900 3.811 0.089 RESID 112 (L): CA 58.440 58.440 58.156 0.284 RESID 112 (L): H 7.670 7.670 7.851 -0.181 RESID 113 (E): N 118.380 118.380 120.267 -1.887 RESID 113 (E): HA 3.730 3.730 3.800 -0.070 RESID 113 (E): CA 60.940 60.940 59.840 1.100 RESID 113 (E): H 8.530 8.530 8.028 0.502 RESID 114 (A): N 117.790 117.790 120.342 -2.552 RESID 114 (A): HA 4.140 4.140 4.152 -0.012 RESID 114 (A): CA 55.540 55.540 54.788 0.752 RESID 114 (A): CB 18.440 18.440 18.405 0.035 RESID 114 (A): H 7.480 7.480 7.958 -0.478 RESID 115 (V): N 116.000 116.000 116.135 -0.135 RESID 115 (V): HA 4.030 4.030 4.063 -0.033 RESID 115 (V): CA 65.940 65.940 64.370 1.570 RESID 115 (V): H 7.540 7.540 7.804 -0.264 RESID 116 (L): HA 4.280 4.280 4.136 0.144 RESID 116 (L): CA 57.570 57.570 57.695 -0.125 RESID 117 (V): N 119.140 119.140 116.120 3.020 RESID 117 (V): H 8.200 8.200 7.959 0.241 RESID 120 (S): N 115.730 115.730 115.554 0.176 RESID 120 (S): H 7.780 7.780 7.768 0.012 RESID 121 (K): N 120.870 120.870 121.485 -0.615 RESID 121 (K): H 7.540 7.540 7.973 -0.433 RESID 122 (E): N 120.160 120.160 120.076 0.084 RESID 122 (E): H 8.140 8.140 8.559 -0.419 N HA C CA CB H RESID 5 (T): 1.433 ----- ----- ----- ----- 0.213 RESID 6 (E): 4.922 ----- ----- ----- ----- -0.397 RESID 7 (R): 3.757 ----- ----- ----- ----- 0.126 RESID 8 (R): 6.152 -0.149 ----- ----- ----- -0.119 RESID 9 (L): 7.988 0.353 ----- ----- ----- 2.986 RESID 10 (R): -1.482 0.534 ----- 1.508 ----- 1.274 RESID 11 (V): 6.806 0.235 ----- ----- ----- 0.930 RESID 12 (L): 0.337 0.069 ----- ----- ----- -0.544 RESID 13 (V): 2.901 0.309 ----- ----- ----- 0.238 RESID 14 (V): 8.826 0.009 ----- ----- ----- -0.141 RESID 15 (E): 1.155 -0.103 ----- ----- ----- -0.309 RESID 16 (D): 5.063 0.230 ----- ----- ----- 0.568 RESID 17 (E): ----- -0.104 ----- -0.348 ----- ----- RESID 18 (S): 9.467 0.189 ----- ----- ----- -0.003 RESID 19 (M): -2.684 ----- ----- ----- ----- 0.724 RESID 20 (I): 1.146 ----- ----- ----- ----- -0.328 RESID 21 (A): -0.920 ----- ----- ----- 0.132 0.206 RESID 22 (M): -3.387 -0.101 ----- -0.009 ----- 0.370 RESID 23 (L): 1.283 ----- ----- ----- ----- -0.207 RESID 24 (I): 0.436 -0.750 ----- 4.197 -1.151 0.328 RESID 25 (E): -1.265 ----- ----- ----- ----- 0.658 RESID 26 (D): 3.439 ----- ----- ----- ----- 1.104 RESID 27 (T): 3.363 0.242 ----- 3.968 ----- 0.776 RESID 28 (L): -1.374 -0.403 ----- 0.725 ----- -0.163 RESID 29 (C): -2.165 ----- ----- ----- ----- 0.379 RESID 30 (E): 3.079 -0.083 ----- 1.396 ----- 0.416 RESID 31 (L): -0.963 ----- ----- ----- ----- 0.065 RESID 32 (G): 0.477 ----- ----- ----- ----- -0.684 RESID 33 (H): 1.327 0.876 ----- -1.826 3.379 0.054 RESID 34 (E): -1.857 ----- ----- ----- ----- 0.456 RESID 35 (V): 11.368 0.366 ----- ----- ----- 1.026 RESID 36 (A): 2.563 -0.118 ----- ----- 4.141 0.882 RESID 37 (A): -5.018 ----- ----- ----- ----- -0.526 RESID 38 (T): -1.056 ----- ----- ----- ----- 0.183 RESID 39 (A): ----- ----- ----- ----- 3.858 ----- RESID 40 (S): -2.071 0.029 ----- -1.317 ----- 0.302 RESID 41 (R): -9.716 ----- ----- ----- 1.673 -1.368 RESID 42 (M): -1.365 0.387 ----- ----- ----- 0.438 RESID 43 (Q): -1.746 ----- ----- ----- ----- 0.408 RESID 44 (E): -1.003 ----- ----- ----- -2.436 -1.118 RESID 45 (A): -1.908 -0.216 ----- 0.867 2.753 -0.476 RESID 46 (L): -1.939 ----- ----- ----- ----- 0.557 RESID 47 (D): -0.738 ----- ----- ----- ----- -0.680 RESID 48 (I): 4.620 ----- ----- ----- ----- 0.363 RESID 49 (A): 0.234 -0.095 ----- 1.893 -1.494 1.220 RESID 50 (R): -5.310 ----- ----- ----- -2.735 -0.621 RESID 51 (K): -4.515 ----- ----- ----- ----- -0.190 RESID 52 (G): 0.296 ----- ----- ----- ----- 0.506 RESID 53 (Q): 4.840 ----- ----- ----- ----- 0.218 RESID 54 (F): 2.938 ----- ----- ----- ----- -0.364 RESID 55 (D): -2.431 ----- ----- ----- ----- 1.028 RESID 56 (I): -7.422 0.922 ----- -1.026 ----- -0.222 RESID 57 (A): -4.835 0.077 ----- 0.129 ----- -0.318 RESID 59 (I): -5.982 0.638 ----- -3.057 ----- 1.325 RESID 60 (D): 3.146 0.353 ----- 0.747 ----- 0.740 RESID 61 (V): 2.744 -0.062 ----- 1.159 0.001 -0.083 RESID 63 (L): 0.452 -0.152 ----- -1.349 ----- 1.405 RESID 64 (D): 7.533 -0.064 ----- 0.531 0.537 0.868 RESID 65 (G): 30.877 ----- ----- ----- ----- 0.315 RESID 66 (E): 1.653 0.933 ----- -3.128 ----- 0.074 RESID 69 (Y): 4.982 0.154 ----- 2.770 ----- -0.817 RESID 71 (V): -6.229 ----- ----- ----- ----- -0.026 RESID 72 (A): -0.720 ----- ----- ----- 1.879 -1.236 RESID 73 (D): -2.386 ----- ----- ----- ----- 0.845 RESID 74 (I): -0.165 ----- ----- ----- ----- -0.296 RESID 75 (L): -0.038 ----- ----- ----- ----- -1.111 RESID 76 (A): 1.742 ----- ----- ----- ----- 0.626 RESID 77 (E): 0.907 ----- ----- ----- ----- -0.374 RESID 78 (R): 1.309 ----- ----- ----- ----- 0.372 RESID 79 (N): -3.679 ----- ----- ----- ----- 0.403 RESID 80 (V): -0.725 ----- ----- ----- ----- 0.741 RESID 82 (F): -4.897 0.767 ----- 0.014 3.299 -0.577 RESID 83 (I): -3.113 0.625 ----- -0.457 ----- 0.268 RESID 84 (F): 0.234 1.289 ----- -1.716 ----- -0.197 RESID 85 (A): 0.845 -0.127 ----- -0.402 ----- 0.556 RESID 86 (T): 0.658 -0.459 ----- -4.571 0.669 0.352 RESID 87 (G): 2.565 ----- ----- ----- ----- 0.044 RESID 89 (G): 2.748 ----- ----- ----- ----- 0.292 RESID 90 (S): ----- ----- ----- 1.001 ----- -3.145 RESID 91 (K): 1.651 ----- ----- ----- ----- -0.268 RESID 92 (G): 0.773 ----- ----- ----- ----- -0.058 RESID 93 (L): 4.509 ----- ----- ----- 1.420 0.294 RESID 94 (D): 2.081 ----- ----- ----- ----- -0.710 RESID 95 (T): 4.190 ----- ----- ----- ----- 0.105 RESID 96 (R): 2.317 ----- ----- ----- ----- -0.224 RESID 97 (Y): -2.164 ----- ----- ----- 1.616 0.316 RESID 98 (S): 0.875 ----- ----- ----- ----- -0.421 RESID 99 (N): 3.572 ----- ----- ----- ----- 0.176 RESID 100 (I): 13.011 ----- ----- ----- ----- -0.116 RESID 102 (L): 1.445 ----- ----- ----- ----- -0.103 RESID 103 (L): 12.651 -0.247 ----- 0.180 ----- 1.038 RESID 104 (T): 4.105 0.190 ----- 2.903 ----- 0.152 RESID 105 (K): 2.607 -0.144 ----- -2.757 ----- -0.116 RESID 107 (F): 6.085 ----- ----- ----- ----- -1.223 RESID 109 (D): 7.782 -0.199 ----- ----- ----- 0.745 RESID 110 (S): ----- -0.026 ----- -1.435 ----- ----- RESID 111 (E): 4.228 0.113 ----- -1.556 ----- -1.218 RESID 112 (L): 3.832 0.089 ----- 0.284 ----- -0.181 RESID 113 (E): -1.887 -0.070 ----- 1.100 ----- 0.502 RESID 114 (A): -2.552 -0.012 ----- 0.752 0.035 -0.478 RESID 115 (V): -0.135 -0.033 ----- 1.570 ----- -0.264 RESID 116 (L): ----- 0.144 ----- -0.125 ----- ----- RESID 117 (V): 3.020 ----- ----- ----- ----- 0.241 RESID 120 (S): 0.176 ----- ----- ----- ----- 0.012 RESID 121 (K): -0.615 ----- ----- ----- ----- -0.433 RESID 122 (E): 0.084 ----- ----- ----- ----- -0.419 DATA CS_STAT_INFO N RMS: 5.154 ppm Count: 102 Average Difference: -1.340 +/- 5.001 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 50 Average Difference: -0.138 +/- 0.388 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: 1.897 ppm Count: 36 Average Difference: -0.073 +/- 1.923 ppm DATA CS_STAT_INFO CB RMS: 2.244 ppm Count: 18 Average Difference: -0.976 +/- 2.078 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 103 Average Difference: -0.082 +/- 0.733 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 4 (M): N 121.520 121.520 115.719 5.801 RESID 4 (M): H 8.450 8.450 8.561 -0.111 RESID 5 (T): N 115.270 115.270 112.542 2.728 RESID 5 (T): H 8.090 8.090 8.129 -0.039 RESID 6 (E): N 123.580 123.580 121.364 2.216 RESID 6 (E): H 8.430 8.430 8.638 -0.208 RESID 7 (R): N 120.850 120.850 117.125 3.725 RESID 7 (R): H 8.030 8.030 8.616 -0.586 RESID 8 (R): N 125.410 125.410 116.549 8.861 RESID 8 (R): HA 4.370 4.370 4.416 -0.046 RESID 8 (R): H 8.310 8.310 8.421 -0.111 RESID 9 (L): N 130.330 130.330 120.817 9.513 RESID 9 (L): HA 4.610 4.610 5.069 -0.459 RESID 9 (L): H 11.100 11.100 7.759 3.341 RESID 10 (R): N 121.420 121.420 123.922 -2.502 RESID 10 (R): HA 5.010 5.010 4.301 0.709 RESID 10 (R): CA 55.940 55.940 54.808 1.132 RESID 10 (R): H 9.620 9.620 8.002 1.618 RESID 11 (V): N 125.110 125.110 120.490 4.620 RESID 11 (V): HA 4.970 4.970 4.097 0.873 RESID 11 (V): H 9.210 9.210 8.509 0.701 RESID 12 (L): N 130.050 130.050 129.750 0.300 RESID 12 (L): HA 4.780 4.780 4.556 0.224 RESID 12 (L): H 8.260 8.260 8.665 -0.405 RESID 13 (V): N 128.060 128.060 124.251 3.809 RESID 13 (V): HA 4.610 4.610 4.250 0.360 RESID 13 (V): H 8.330 8.330 8.173 0.157 RESID 14 (V): N 128.470 128.470 119.852 8.618 RESID 14 (V): HA 4.700 4.700 4.684 0.016 RESID 14 (V): H 8.840 8.840 8.994 -0.154 RESID 15 (E): N 124.840 124.840 124.278 0.562 RESID 15 (E): HA 4.620 4.620 4.915 -0.295 RESID 15 (E): H 7.950 7.950 8.377 -0.427 RESID 16 (D): N 125.840 125.840 123.792 2.048 RESID 16 (D): HA 4.540 4.540 4.197 0.343 RESID 16 (D): H 9.360 9.360 8.899 0.461 RESID 17 (E): HA 4.290 4.290 4.351 -0.061 RESID 17 (E): CA 55.540 55.540 56.143 -0.603 RESID 18 (S): N 124.990 124.990 115.032 9.958 RESID 18 (S): HA 4.610 4.610 4.478 0.132 RESID 18 (S): H 8.820 8.820 8.736 0.084 RESID 19 (M): N 119.940 119.940 118.828 1.112 RESID 19 (M): H 9.030 9.030 7.955 1.075 RESID 20 (I): N 118.700 118.700 117.473 1.227 RESID 20 (I): H 7.200 7.200 7.653 -0.453 RESID 21 (A): N 123.500 123.500 123.609 -0.109 RESID 21 (A): CB 18.860 18.860 18.554 0.306 RESID 21 (A): H 8.370 8.370 7.642 0.728 RESID 22 (M): N 115.790 115.790 118.686 -2.896 RESID 22 (M): HA 4.160 4.160 4.239 -0.079 RESID 22 (M): CA 58.440 58.440 58.587 -0.147 RESID 22 (M): H 8.090 8.090 7.836 0.254 RESID 23 (L): N 120.400 120.400 117.925 2.475 RESID 23 (L): H 7.490 7.490 7.744 -0.254 RESID 24 (I): N 120.840 120.840 120.574 0.266 RESID 24 (I): HA 3.520 3.520 4.208 -0.688 RESID 24 (I): CA 67.190 67.190 63.019 4.171 RESID 24 (I): CB 38.440 38.440 39.961 -1.521 RESID 24 (I): H 8.630 8.630 8.323 0.307 RESID 25 (E): N 119.380 119.380 119.977 -0.597 RESID 25 (E): H 8.550 8.550 7.850 0.700 RESID 26 (D): N 119.700 119.700 115.123 4.577 RESID 26 (D): H 8.890 8.890 7.885 1.005 RESID 27 (T): N 117.460 117.460 114.036 3.424 RESID 27 (T): HA 4.270 4.270 4.187 0.083 RESID 27 (T): CA 68.890 68.890 65.223 3.667 RESID 27 (T): H 8.100 8.100 7.550 0.550 RESID 28 (L): N 120.440 120.440 122.935 -2.495 RESID 28 (L): HA 3.920 3.920 4.137 -0.217 RESID 28 (L): CA 58.440 58.440 57.867 0.573 RESID 28 (L): H 8.610 8.610 8.617 -0.007 RESID 29 (C): N 116.920 116.920 116.490 0.430 RESID 29 (C): H 8.180 8.180 7.888 0.292 RESID 30 (E): N 122.820 122.820 118.873 3.947 RESID 30 (E): HA 4.160 4.160 4.181 -0.021 RESID 30 (E): CA 59.690 59.690 58.106 1.584 RESID 30 (E): H 8.060 8.060 7.635 0.425 RESID 31 (L): N 116.980 116.980 118.244 -1.264 RESID 31 (L): H 7.660 7.660 7.314 0.346 RESID 32 (G): N 105.410 105.410 105.863 -0.453 RESID 32 (G): H 7.600 7.600 8.289 -0.689 RESID 33 (H): N 119.380 119.380 118.516 0.864 RESID 33 (H): HA 5.130 5.130 4.287 0.843 RESID 33 (H): CA 56.350 56.350 58.060 -1.710 RESID 33 (H): CB 33.470 33.470 30.222 3.248 RESID 33 (H): H 7.780 7.780 7.874 -0.094 RESID 34 (E): N 117.930 117.930 118.224 -0.294 RESID 34 (E): H 8.870 8.870 8.221 0.649 RESID 35 (V): N 125.860 125.860 116.624 9.236 RESID 35 (V): HA 4.710 4.710 4.202 0.508 RESID 35 (V): H 8.870 8.870 7.797 1.073 RESID 36 (A): N 132.950 132.950 129.958 2.992 RESID 36 (A): HA 4.200 4.200 4.505 -0.305 RESID 36 (A): CB 23.860 23.860 20.442 3.418 RESID 36 (A): H 9.110 9.110 8.035 1.075 RESID 37 (A): N 115.420 115.420 119.664 -4.244 RESID 37 (A): H 7.480 7.480 8.023 -0.543 RESID 38 (T): N 112.980 112.980 114.764 -1.784 RESID 38 (T): H 8.170 8.170 8.312 -0.142 RESID 39 (A): CB 22.610 22.610 19.123 3.487 RESID 40 (S): N 113.630 113.630 116.155 -2.525 RESID 40 (S): HA 4.450 4.450 4.423 0.027 RESID 40 (S): CA 57.480 57.480 58.525 -1.045 RESID 40 (S): H 8.980 8.980 8.572 0.408 RESID 41 (R): N 117.890 117.890 127.700 -9.810 RESID 41 (R): CB 34.110 34.110 33.052 1.058 RESID 41 (R): H 7.340 7.340 8.585 -1.245 RESID 42 (M): N 123.460 123.460 124.140 -0.680 RESID 42 (M): HA 4.040 4.040 3.330 0.710 RESID 42 (M): H 9.340 9.340 8.993 0.347 RESID 43 (Q): N 117.010 117.010 118.748 -1.738 RESID 43 (Q): H 8.940 8.940 8.440 0.500 RESID 44 (E): N 117.430 117.430 119.274 -1.844 RESID 44 (E): CB 26.690 26.690 29.155 -2.465 RESID 44 (E): H 7.160 7.160 8.459 -1.299 RESID 45 (A): N 121.060 121.060 121.224 -0.164 RESID 45 (A): HA 3.680 3.680 4.040 -0.360 RESID 45 (A): CA 55.940 55.940 55.033 0.907 RESID 45 (A): CB 20.940 20.940 18.095 2.845 RESID 45 (A): H 8.220 8.220 8.498 -0.278 RESID 46 (L): N 116.750 116.750 117.257 -0.507 RESID 46 (L): H 8.350 8.350 7.579 0.771 RESID 47 (D): N 117.760 117.760 117.809 -0.049 RESID 47 (D): H 7.400 7.400 8.190 -0.790 RESID 48 (I): N 118.660 118.660 114.090 4.570 RESID 48 (I): H 8.220 8.220 7.228 0.992 RESID 49 (A): N 123.150 123.150 123.705 -0.555 RESID 49 (A): HA 4.040 4.040 3.877 0.163 RESID 49 (A): CA 55.940 55.940 54.518 1.422 RESID 49 (A): CB 18.120 18.120 18.654 -0.534 RESID 49 (A): H 8.610 8.610 7.356 1.254 RESID 50 (R): N 113.110 113.110 116.614 -3.504 RESID 50 (R): CB 26.570 26.570 29.607 -3.037 RESID 50 (R): H 7.440 7.440 7.939 -0.499 RESID 51 (K): N 114.910 114.910 118.720 -3.810 RESID 51 (K): H 7.550 7.550 7.029 0.521 RESID 52 (G): N 108.150 108.150 106.387 1.763 RESID 52 (G): H 8.920 8.920 7.864 1.056 RESID 53 (Q): N 120.450 120.450 117.057 3.393 RESID 53 (Q): H 8.320 8.320 7.907 0.413 RESID 54 (F): N 119.090 119.090 118.102 0.988 RESID 54 (F): H 7.180 7.180 8.280 -1.100 RESID 55 (D): N 117.290 117.290 119.756 -2.466 RESID 55 (D): H 9.330 9.330 8.894 0.436 RESID 56 (I): N 109.550 109.550 117.007 -7.457 RESID 56 (I): HA 5.220 5.220 3.951 1.269 RESID 56 (I): CA 59.690 59.690 59.468 0.222 RESID 56 (I): H 7.690 7.690 7.898 -0.208 RESID 57 (A): N 122.390 122.390 123.481 -1.091 RESID 57 (A): HA 5.480 5.480 5.062 0.418 RESID 57 (A): CA 50.940 50.940 51.203 -0.263 RESID 57 (A): H 8.000 8.000 7.922 0.078 RESID 59 (I): N 122.950 122.950 129.870 -6.920 RESID 59 (I): HA 4.990 4.990 4.606 0.384 RESID 59 (I): CA 57.190 57.190 60.984 -3.794 RESID 59 (I): H 8.930 8.930 8.596 0.334 RESID 60 (D): N 127.320 127.320 123.808 3.512 RESID 60 (D): HA 5.100 5.100 4.583 0.517 RESID 60 (D): CA 55.100 55.100 53.431 1.669 RESID 60 (D): H 8.360 8.360 7.993 0.367 RESID 61 (V): N 121.040 121.040 117.528 3.512 RESID 61 (V): HA 3.700 3.700 3.748 -0.048 RESID 61 (V): CA 64.630 64.630 63.468 1.163 RESID 61 (V): CB 31.590 31.590 31.984 -0.394 RESID 61 (V): H 8.540 8.540 8.337 0.203 RESID 63 (L): N 121.830 121.830 121.886 -0.056 RESID 63 (L): HA 4.400 4.400 4.499 -0.099 RESID 63 (L): CA 52.810 52.810 54.527 -1.717 RESID 63 (L): H 8.960 8.960 7.809 1.151 RESID 64 (D): N 128.450 128.450 121.070 7.380 RESID 64 (D): HA 4.290 4.290 4.340 -0.050 RESID 64 (D): CA 55.940 55.940 55.358 0.582 RESID 64 (D): CB 40.390 40.390 39.955 0.435 RESID 64 (D): H 9.840 9.840 8.988 0.852 RESID 65 (G): N 133.580 133.580 103.219 30.361 RESID 65 (G): H 8.400 8.400 8.034 0.366 RESID 66 (E): N 121.110 121.110 119.823 1.287 RESID 66 (E): HA 4.920 4.920 3.989 0.931 RESID 66 (E): CA 53.100 53.100 56.321 -3.221 RESID 66 (E): H 7.790 7.790 7.929 -0.139 RESID 69 (Y): N 120.020 120.020 117.142 2.878 RESID 69 (Y): HA 4.410 4.410 4.124 0.286 RESID 69 (Y): CA 60.970 60.970 57.685 3.285 RESID 69 (Y): H 6.480 6.480 7.136 -0.656 RESID 71 (V): N 115.000 115.000 117.070 -2.070 RESID 71 (V): H 7.640 7.640 7.534 0.106 RESID 72 (A): N 122.000 122.000 123.597 -1.597 RESID 72 (A): CB 20.110 20.110 18.225 1.885 RESID 72 (A): H 6.890 6.890 8.113 -1.223 RESID 73 (D): N 116.020 116.020 118.621 -2.601 RESID 73 (D): H 8.610 8.610 7.671 0.939 RESID 74 (I): N 120.950 120.950 120.181 0.769 RESID 74 (I): H 7.060 7.060 7.424 -0.364 RESID 75 (L): N 119.760 119.760 119.412 0.348 RESID 75 (L): H 7.460 7.460 8.598 -1.138 RESID 76 (A): N 121.160 121.160 121.417 -0.257 RESID 76 (A): H 8.910 8.910 7.723 1.187 RESID 77 (E): N 120.340 120.340 117.293 3.047 RESID 77 (E): H 7.800 7.800 8.152 -0.352 RESID 78 (R): N 116.210 116.210 115.170 1.040 RESID 78 (R): H 7.740 7.740 7.520 0.220 RESID 79 (N): N 116.230 116.230 121.623 -5.393 RESID 79 (N): H 8.030 8.030 8.092 -0.062 RESID 80 (V): N 121.200 121.200 117.902 3.298 RESID 80 (V): H 8.200 8.200 8.038 0.162 RESID 82 (F): N 113.440 113.440 120.293 -6.853 RESID 82 (F): HA 5.690 5.690 5.041 0.649 RESID 82 (F): CA 55.480 55.480 56.042 -0.562 RESID 82 (F): CB 43.610 43.610 40.551 3.059 RESID 82 (F): H 7.310 7.310 7.317 -0.007 RESID 83 (I): N 115.230 115.230 118.036 -2.806 RESID 83 (I): HA 4.260 4.260 3.381 0.879 RESID 83 (I): CA 59.690 59.690 60.838 -1.148 RESID 83 (I): H 7.880 7.880 7.661 0.219 RESID 84 (F): N 122.680 122.680 124.002 -1.322 RESID 84 (F): HA 6.190 6.190 5.070 1.120 RESID 84 (F): CA 55.470 55.470 55.818 -0.348 RESID 84 (F): H 8.360 8.360 7.930 0.430 RESID 85 (A): N 123.760 123.760 127.065 -3.305 RESID 85 (A): HA 5.540 5.540 5.214 0.326 RESID 85 (A): CA 50.940 50.940 51.964 -1.024 RESID 85 (A): H 8.570 8.570 8.857 -0.287 RESID 86 (T): N 114.260 114.260 115.585 -1.325 RESID 86 (T): HA 4.290 4.290 4.719 -0.429 RESID 86 (T): CA 56.720 56.720 60.348 -3.628 RESID 86 (T): CB 69.610 69.610 70.412 -0.802 RESID 86 (T): H 8.640 8.640 8.212 0.428 RESID 87 (G): N 112.830 112.830 109.785 3.045 RESID 87 (G): H 8.590 8.590 8.802 -0.212 RESID 89 (G): N 111.750 111.750 110.308 1.442 RESID 89 (G): H 8.300 8.300 7.527 0.773 RESID 90 (S): CA 57.970 57.970 58.242 -0.272 RESID 90 (S): H 4.990 4.990 6.677 -1.687 RESID 91 (K): N 122.950 122.950 121.312 1.638 RESID 91 (K): H 8.180 8.180 8.606 -0.426 RESID 92 (G): N 109.390 109.390 109.222 0.168 RESID 92 (G): H 8.320 8.320 8.231 0.089 RESID 93 (L): N 121.760 121.760 120.042 1.718 RESID 93 (L): CB 42.970 42.970 43.789 -0.819 RESID 93 (L): H 7.910 7.910 7.690 0.220 RESID 94 (D): N 122.710 122.710 119.945 2.765 RESID 94 (D): H 7.650 7.650 8.580 -0.930 RESID 95 (T): N 117.650 117.650 113.820 3.830 RESID 95 (T): H 8.210 8.210 8.077 0.133 RESID 96 (R): N 122.360 122.360 120.797 1.563 RESID 96 (R): H 8.700 8.700 8.711 -0.011 RESID 97 (Y): N 117.080 117.080 118.024 -0.944 RESID 97 (Y): CB 39.220 39.220 38.839 0.381 RESID 97 (Y): H 8.000 8.000 7.673 0.327 RESID 98 (S): N 114.730 114.730 110.247 4.483 RESID 98 (S): H 7.580 7.580 8.301 -0.721 RESID 99 (N): N 117.230 117.230 115.292 1.938 RESID 99 (N): H 8.600 8.600 8.812 -0.212 RESID 100 (I): N 124.250 124.250 110.376 13.874 RESID 100 (I): H 7.520 7.520 7.812 -0.292 RESID 102 (L): N 121.060 121.060 124.000 -2.940 RESID 102 (L): H 7.870 7.870 8.818 -0.948 RESID 103 (L): N 126.970 126.970 116.340 10.630 RESID 103 (L): HA 4.620 4.620 4.651 -0.031 RESID 103 (L): CA 54.690 54.690 54.695 -0.005 RESID 103 (L): H 9.080 9.080 8.094 0.986 RESID 104 (T): N 118.430 118.430 113.753 4.677 RESID 104 (T): HA 4.760 4.760 4.520 0.240 RESID 104 (T): CA 63.440 63.440 60.775 2.665 RESID 104 (T): H 8.430 8.430 8.617 -0.187 RESID 105 (K): N 122.030 122.030 119.704 2.326 RESID 105 (K): HA 4.290 4.290 4.311 -0.021 RESID 105 (K): CA 54.690 54.690 57.314 -2.624 RESID 105 (K): H 8.170 8.170 8.257 -0.087 RESID 107 (F): N 118.490 118.490 113.670 4.820 RESID 107 (F): H 7.470 7.470 8.049 -0.579 RESID 109 (D): N 124.810 124.810 121.662 3.148 RESID 109 (D): HA 4.710 4.710 4.282 0.428 RESID 109 (D): H 9.130 9.130 8.690 0.440 RESID 110 (S): HA 4.270 4.270 4.676 -0.406 RESID 110 (S): CA 59.690 59.690 59.037 0.653 RESID 111 (E): N 123.780 123.780 120.973 2.807 RESID 111 (E): HA 4.060 4.060 3.940 0.120 RESID 111 (E): CA 58.440 58.440 59.558 -1.118 RESID 111 (E): H 7.410 7.410 8.365 -0.955 RESID 112 (L): N 120.180 120.180 115.991 4.189 RESID 112 (L): HA 3.900 3.900 3.871 0.029 RESID 112 (L): CA 58.440 58.440 57.735 0.705 RESID 112 (L): H 7.670 7.670 7.710 -0.040 RESID 113 (E): N 118.380 118.380 120.198 -1.818 RESID 113 (E): HA 3.730 3.730 3.832 -0.102 RESID 113 (E): CA 60.940 60.940 59.169 1.771 RESID 113 (E): H 8.530 8.530 8.252 0.278 RESID 114 (A): N 117.790 117.790 122.254 -4.464 RESID 114 (A): HA 4.140 4.140 4.096 0.044 RESID 114 (A): CA 55.540 55.540 54.695 0.845 RESID 114 (A): CB 18.440 18.440 18.670 -0.230 RESID 114 (A): H 7.480 7.480 7.805 -0.325 RESID 115 (V): N 116.000 116.000 116.116 -0.116 RESID 115 (V): HA 4.030 4.030 4.039 -0.009 RESID 115 (V): CA 65.940 65.940 64.129 1.811 RESID 115 (V): H 7.540 7.540 7.656 -0.116 RESID 116 (L): HA 4.280 4.280 4.085 0.195 RESID 116 (L): CA 57.570 57.570 57.409 0.161 RESID 117 (V): N 119.140 119.140 116.364 2.776 RESID 117 (V): H 8.200 8.200 7.431 0.769 RESID 120 (S): N 115.730 115.730 114.449 1.281 RESID 120 (S): H 7.780 7.780 8.303 -0.523 RESID 121 (K): N 120.870 120.870 121.409 -0.539 RESID 121 (K): H 7.540 7.540 8.271 -0.732 RESID 122 (E): N 120.160 120.160 117.309 2.851 RESID 122 (E): H 8.140 8.140 8.629 -0.489 N HA C CA CB H RESID 5 (T): 2.728 ----- ----- ----- ----- -0.039 RESID 6 (E): 2.216 ----- ----- ----- ----- -0.208 RESID 7 (R): 3.725 ----- ----- ----- ----- -0.586 RESID 8 (R): 8.861 -0.046 ----- ----- ----- -0.111 RESID 9 (L): 9.513 -0.459 ----- ----- ----- 3.341 RESID 10 (R): -2.502 0.709 ----- 1.132 ----- 1.618 RESID 11 (V): 4.620 0.873 ----- ----- ----- 0.701 RESID 12 (L): 0.300 0.224 ----- ----- ----- -0.405 RESID 13 (V): 3.809 0.360 ----- ----- ----- 0.157 RESID 14 (V): 8.618 0.016 ----- ----- ----- -0.154 RESID 15 (E): 0.562 -0.295 ----- ----- ----- -0.427 RESID 16 (D): 2.048 0.343 ----- ----- ----- 0.461 RESID 17 (E): ----- -0.061 ----- -0.603 ----- ----- RESID 18 (S): 9.958 0.132 ----- ----- ----- 0.084 RESID 19 (M): 1.112 ----- ----- ----- ----- 1.075 RESID 20 (I): 1.227 ----- ----- ----- ----- -0.453 RESID 21 (A): -0.109 ----- ----- ----- 0.306 0.728 RESID 22 (M): -2.896 -0.079 ----- -0.147 ----- 0.254 RESID 23 (L): 2.475 ----- ----- ----- ----- -0.254 RESID 24 (I): 0.266 -0.688 ----- 4.171 -1.521 0.307 RESID 25 (E): -0.597 ----- ----- ----- ----- 0.700 RESID 26 (D): 4.577 ----- ----- ----- ----- 1.005 RESID 27 (T): 3.424 0.083 ----- 3.667 ----- 0.550 RESID 28 (L): -2.495 -0.217 ----- 0.573 ----- -0.007 RESID 29 (C): 0.430 ----- ----- ----- ----- 0.292 RESID 30 (E): 3.947 -0.021 ----- 1.584 ----- 0.425 RESID 31 (L): -1.264 ----- ----- ----- ----- 0.346 RESID 32 (G): -0.453 ----- ----- ----- ----- -0.689 RESID 33 (H): 0.864 0.843 ----- -1.710 3.248 -0.094 RESID 34 (E): -0.294 ----- ----- ----- ----- 0.649 RESID 35 (V): 9.236 0.508 ----- ----- ----- 1.073 RESID 36 (A): 2.992 -0.305 ----- ----- 3.418 1.075 RESID 37 (A): -4.244 ----- ----- ----- ----- -0.543 RESID 38 (T): -1.784 ----- ----- ----- ----- -0.142 RESID 39 (A): ----- ----- ----- ----- 3.487 ----- RESID 40 (S): -2.525 0.027 ----- -1.045 ----- 0.408 RESID 41 (R): -9.810 ----- ----- ----- 1.058 -1.245 RESID 42 (M): -0.680 0.710 ----- ----- ----- 0.347 RESID 43 (Q): -1.738 ----- ----- ----- ----- 0.500 RESID 44 (E): -1.844 ----- ----- ----- -2.465 -1.299 RESID 45 (A): -0.164 -0.360 ----- 0.907 2.845 -0.278 RESID 46 (L): -0.507 ----- ----- ----- ----- 0.771 RESID 47 (D): -0.049 ----- ----- ----- ----- -0.790 RESID 48 (I): 4.570 ----- ----- ----- ----- 0.992 RESID 49 (A): -0.555 0.163 ----- 1.422 -0.534 1.254 RESID 50 (R): -3.504 ----- ----- ----- -3.037 -0.499 RESID 51 (K): -3.810 ----- ----- ----- ----- 0.521 RESID 52 (G): 1.763 ----- ----- ----- ----- 1.056 RESID 53 (Q): 3.393 ----- ----- ----- ----- 0.413 RESID 54 (F): 0.988 ----- ----- ----- ----- -1.100 RESID 55 (D): -2.466 ----- ----- ----- ----- 0.436 RESID 56 (I): -7.457 1.269 ----- 0.222 ----- -0.208 RESID 57 (A): -1.091 0.418 ----- -0.263 ----- 0.078 RESID 59 (I): -6.920 0.384 ----- -3.794 ----- 0.334 RESID 60 (D): 3.512 0.517 ----- 1.669 ----- 0.367 RESID 61 (V): 3.512 -0.048 ----- 1.163 -0.394 0.203 RESID 63 (L): -0.056 -0.099 ----- -1.717 ----- 1.151 RESID 64 (D): 7.380 -0.050 ----- 0.582 0.435 0.852 RESID 65 (G): 30.361 ----- ----- ----- ----- 0.366 RESID 66 (E): 1.287 0.931 ----- -3.221 ----- -0.139 RESID 69 (Y): 2.878 0.286 ----- 3.285 ----- -0.656 RESID 71 (V): -2.070 ----- ----- ----- ----- 0.106 RESID 72 (A): -1.597 ----- ----- ----- 1.885 -1.223 RESID 73 (D): -2.601 ----- ----- ----- ----- 0.939 RESID 74 (I): 0.769 ----- ----- ----- ----- -0.364 RESID 75 (L): 0.348 ----- ----- ----- ----- -1.138 RESID 76 (A): -0.257 ----- ----- ----- ----- 1.187 RESID 77 (E): 3.047 ----- ----- ----- ----- -0.352 RESID 78 (R): 1.040 ----- ----- ----- ----- 0.220 RESID 79 (N): -5.393 ----- ----- ----- ----- -0.062 RESID 80 (V): 3.298 ----- ----- ----- ----- 0.162 RESID 82 (F): -6.853 0.649 ----- -0.562 3.059 -0.007 RESID 83 (I): -2.806 0.879 ----- -1.148 ----- 0.219 RESID 84 (F): -1.322 1.120 ----- -0.348 ----- 0.430 RESID 85 (A): -3.305 0.326 ----- -1.024 ----- -0.287 RESID 86 (T): -1.325 -0.429 ----- -3.628 -0.802 0.428 RESID 87 (G): 3.045 ----- ----- ----- ----- -0.212 RESID 89 (G): 1.442 ----- ----- ----- ----- 0.773 RESID 90 (S): ----- ----- ----- -0.272 ----- -1.687 RESID 91 (K): 1.638 ----- ----- ----- ----- -0.426 RESID 92 (G): 0.168 ----- ----- ----- ----- 0.089 RESID 93 (L): 1.718 ----- ----- ----- -0.819 0.220 RESID 94 (D): 2.765 ----- ----- ----- ----- -0.930 RESID 95 (T): 3.830 ----- ----- ----- ----- 0.133 RESID 96 (R): 1.563 ----- ----- ----- ----- -0.011 RESID 97 (Y): -0.944 ----- ----- ----- 0.381 0.327 RESID 98 (S): 4.483 ----- ----- ----- ----- -0.721 RESID 99 (N): 1.938 ----- ----- ----- ----- -0.212 RESID 100 (I): 13.874 ----- ----- ----- ----- -0.292 RESID 102 (L): -2.940 ----- ----- ----- ----- -0.948 RESID 103 (L): 10.630 -0.031 ----- -0.005 ----- 0.986 RESID 104 (T): 4.677 0.240 ----- 2.665 ----- -0.187 RESID 105 (K): 2.326 -0.021 ----- -2.624 ----- -0.087 RESID 107 (F): 4.820 ----- ----- ----- ----- -0.579 RESID 109 (D): 3.148 0.428 ----- ----- ----- 0.440 RESID 110 (S): ----- -0.406 ----- 0.653 ----- ----- RESID 111 (E): 2.807 0.120 ----- -1.118 ----- -0.955 RESID 112 (L): 4.189 0.029 ----- 0.705 ----- -0.040 RESID 113 (E): -1.818 -0.102 ----- 1.771 ----- 0.278 RESID 114 (A): -4.464 0.044 ----- 0.845 -0.230 -0.325 RESID 115 (V): -0.116 -0.009 ----- 1.811 ----- -0.116 RESID 116 (L): ----- 0.195 ----- 0.161 ----- ----- RESID 117 (V): 2.776 ----- ----- ----- ----- 0.769 RESID 120 (S): 1.281 ----- ----- ----- ----- -0.523 RESID 121 (K): -0.539 ----- ----- ----- ----- -0.732 RESID 122 (E): 2.851 ----- ----- ----- ----- -0.489 DATA CS_STAT_INFO N RMS: 5.025 ppm Count: 102 Average Difference: -1.365 +/- 4.860 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 50 Average Difference: -0.192 +/- 0.429 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: 1.861 ppm Count: 36 Average Difference: -0.160 +/- 1.880 ppm DATA CS_STAT_INFO CB RMS: 2.060 ppm Count: 18 Average Difference: -0.573 +/- 2.036 ppm DATA CS_STAT_INFO HN RMS: 0.720 ppm Count: 103 Average Difference: -0.090 +/- 0.718 ppm