For BMRB entry 19938: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 109.526 0.274 RESID 10 (G): CA 45.100 45.100 46.507 -1.407 RESID 10 (G): H 8.490 8.490 8.449 0.041 RESID 11 (T): N 113.600 113.600 112.852 0.748 RESID 11 (T): CA 62.100 62.100 61.314 0.786 RESID 11 (T): CB 69.900 69.900 69.976 -0.076 RESID 11 (T): H 8.100 8.100 7.528 0.572 RESID 12 (L): N 124.000 124.000 129.684 -5.684 RESID 12 (L): CA 55.300 55.300 54.383 0.917 RESID 12 (L): CB 42.200 42.200 41.772 0.428 RESID 12 (L): H 8.390 8.390 8.527 -0.137 RESID 13 (E): N 121.400 121.400 124.195 -2.795 RESID 13 (E): HA 4.220 4.220 4.617 -0.397 RESID 13 (E): CA 56.900 56.900 54.421 2.479 RESID 13 (E): CB 29.900 29.900 33.869 -3.969 RESID 13 (E): H 8.440 8.440 7.641 0.799 RESID 14 (A): N 124.200 124.200 124.360 -0.160 RESID 14 (A): HA 4.300 4.300 4.228 0.072 RESID 14 (A): CB 19.100 19.100 17.688 1.412 RESID 14 (A): H 8.290 8.290 8.401 -0.111 RESID 15 (Q): N 119.000 119.000 123.543 -4.543 RESID 15 (Q): CA 55.800 55.800 54.765 1.035 RESID 15 (Q): H 8.380 8.380 8.011 0.369 RESID 16 (T): N 114.800 114.800 114.520 0.280 RESID 16 (T): CA 62.000 62.000 62.555 -0.555 RESID 16 (T): CB 69.900 69.900 68.255 1.645 RESID 16 (T): H 8.190 8.190 8.534 -0.344 RESID 17 (Q): N 122.300 122.300 119.535 2.765 RESID 17 (Q): CA 55.700 55.700 55.201 0.499 RESID 17 (Q): CB 29.200 29.200 30.074 -0.874 RESID 17 (Q): H 8.450 8.450 7.731 0.719 RESID 18 (G): N 110.500 110.500 112.347 -1.847 RESID 18 (G): CA 44.500 44.500 44.507 -0.007 RESID 18 (G): H 8.370 8.370 8.103 0.267 RESID 19 (P): HA 4.440 4.440 4.546 -0.106 RESID 19 (P): CA 63.400 63.400 62.777 0.623 RESID 19 (P): CB 32.100 32.100 32.152 -0.052 RESID 20 (G): N 109.800 109.800 107.848 1.952 RESID 20 (G): CA 45.000 45.000 44.391 0.609 RESID 20 (G): H 8.620 8.620 7.864 0.756 RESID 21 (S): N 114.600 114.600 115.700 -1.100 RESID 21 (S): HA 4.510 4.510 4.432 0.078 RESID 21 (S): CA 57.400 57.400 58.011 -0.611 RESID 21 (S): CB 64.000 64.000 63.425 0.575 RESID 21 (S): H 8.100 8.100 8.404 -0.304 RESID 22 (M): N 124.500 124.500 120.972 3.528 RESID 22 (M): HA 4.470 4.470 4.298 0.172 RESID 22 (M): CA 55.800 55.800 56.836 -1.036 RESID 22 (M): CB 32.600 32.600 33.211 -0.611 RESID 22 (M): H 9.480 9.480 8.525 0.955 RESID 23 (I): N 122.400 122.400 119.374 3.026 RESID 23 (I): HA 4.020 4.020 4.220 -0.200 RESID 23 (I): CA 60.500 60.500 58.362 2.138 RESID 23 (I): CB 37.600 37.600 34.712 2.888 RESID 23 (I): H 8.510 8.510 8.490 0.020 RESID 24 (E): N 129.200 129.200 127.437 1.763 RESID 24 (E): HA 4.370 4.370 4.189 0.181 RESID 24 (E): CA 56.300 56.300 56.230 0.070 RESID 24 (E): CB 31.500 31.500 31.258 0.242 RESID 24 (E): H 8.180 8.180 8.130 0.050 RESID 25 (Q): N 124.600 124.600 120.972 3.628 RESID 25 (Q): HA 5.120 5.120 5.336 -0.216 RESID 25 (Q): CA 55.400 55.400 54.636 0.764 RESID 25 (Q): CB 30.500 30.500 29.876 0.624 RESID 25 (Q): H 8.820 8.820 8.534 0.286 RESID 26 (I): N 118.700 118.700 116.301 2.399 RESID 26 (I): HA 4.820 4.820 5.049 -0.229 RESID 26 (I): CA 59.400 59.400 59.368 0.032 RESID 26 (I): CB 42.900 42.900 42.478 0.422 RESID 26 (I): H 8.810 8.810 9.009 -0.199 RESID 27 (G): N 107.400 107.400 106.931 0.469 RESID 27 (G): CA 43.200 43.200 43.980 -0.780 RESID 27 (G): H 8.200 8.200 8.315 -0.115 RESID 28 (D): N 119.000 119.000 119.997 -0.997 RESID 28 (D): HA 4.420 4.420 4.375 0.045 RESID 28 (D): CA 57.900 57.900 57.803 0.097 RESID 28 (D): CB 42.200 42.200 41.335 0.865 RESID 28 (D): H 8.130 8.130 8.343 -0.213 RESID 29 (S): N 112.100 112.100 114.872 -2.772 RESID 29 (S): HA 4.320 4.320 4.173 0.147 RESID 29 (S): CA 60.800 60.800 61.587 -0.788 RESID 29 (S): CB 62.700 62.700 63.030 -0.330 RESID 29 (S): H 8.750 8.750 8.583 0.167 RESID 30 (E): N 119.000 119.000 122.389 -3.389 RESID 30 (E): HA 4.590 4.590 4.191 0.399 RESID 30 (E): CA 56.300 56.300 58.195 -1.895 RESID 30 (E): CB 31.700 31.700 29.163 2.537 RESID 30 (E): H 7.660 7.660 7.926 -0.266 RESID 31 (F): N 121.100 121.100 121.785 -0.685 RESID 31 (F): HA 3.580 3.580 3.810 -0.230 RESID 31 (F): CA 63.200 63.200 61.837 1.363 RESID 31 (F): CB 40.800 40.800 38.972 1.828 RESID 31 (F): H 7.510 7.510 8.398 -0.888 RESID 32 (D): N 118.500 118.500 117.222 1.278 RESID 32 (D): HA 4.650 4.650 3.976 0.674 RESID 32 (D): CA 56.700 56.700 57.948 -1.248 RESID 32 (D): CB 40.300 40.300 40.344 -0.044 RESID 32 (D): H 8.890 8.890 7.901 0.989 RESID 33 (N): N 117.100 117.100 118.304 -1.204 RESID 33 (N): HA 4.200 4.200 4.361 -0.161 RESID 33 (N): CA 56.100 56.100 55.677 0.423 RESID 33 (N): CB 39.100 39.100 38.056 1.044 RESID 33 (N): H 8.330 8.330 7.787 0.543 RESID 34 (K): N 112.900 112.900 119.439 -6.539 RESID 34 (K): HA 4.020 4.020 3.932 0.088 RESID 34 (K): CA 56.400 56.400 58.183 -1.783 RESID 34 (K): CB 33.100 33.100 31.614 1.486 RESID 34 (K): H 7.740 7.740 8.056 -0.316 RESID 35 (V): N 114.600 114.600 118.447 -3.847 RESID 35 (V): HA 4.060 4.060 3.521 0.539 RESID 35 (V): CA 63.800 63.800 66.112 -2.312 RESID 35 (V): CB 32.400 32.400 31.281 1.119 RESID 35 (V): H 7.690 7.690 7.952 -0.262 RESID 36 (T): N 110.000 110.000 112.143 -2.143 RESID 36 (T): HA 3.720 3.720 4.182 -0.462 RESID 36 (T): CA 65.300 65.300 65.624 -0.324 RESID 36 (T): CB 68.200 68.200 68.837 -0.637 RESID 36 (T): H 7.030 7.030 8.023 -0.993 RESID 37 (S): N 113.600 113.600 116.931 -3.331 RESID 37 (S): HA 4.470 4.470 4.455 0.015 RESID 37 (S): CA 58.800 58.800 58.025 0.775 RESID 37 (S): CB 63.400 63.400 62.840 0.560 RESID 37 (S): H 8.350 8.350 8.121 0.229 RESID 38 (C): N 120.000 120.000 121.585 -1.585 RESID 38 (C): HA 4.080 4.080 4.353 -0.273 RESID 38 (C): CA 59.800 59.800 58.210 1.590 RESID 38 (C): CB 27.900 27.900 25.783 2.117 RESID 38 (C): H 6.810 6.810 7.918 -1.108 RESID 39 (N): N 124.300 124.300 123.990 0.310 RESID 39 (N): HA 5.110 5.110 4.221 0.889 RESID 39 (N): CA 52.500 52.500 55.928 -3.428 RESID 39 (N): CB 38.600 38.600 38.287 0.313 RESID 39 (N): H 8.750 8.750 8.622 0.128 RESID 40 (D): N 119.000 119.000 119.277 -0.277 RESID 40 (D): HA 4.590 4.590 4.831 -0.241 RESID 40 (D): CA 53.400 53.400 53.735 -0.335 RESID 40 (D): CB 42.100 42.100 42.507 -0.407 RESID 40 (D): H 7.720 7.720 8.210 -0.490 RESID 41 (N): N 115.300 115.300 118.050 -2.750 RESID 41 (N): HA 4.180 4.180 4.360 -0.180 RESID 41 (N): CA 54.400 54.400 54.877 -0.477 RESID 41 (N): CB 37.900 37.900 38.307 -0.407 RESID 41 (N): H 9.750 9.750 8.573 1.177 RESID 42 (I): N 120.800 120.800 119.152 1.648 RESID 42 (I): HA 4.020 4.020 4.179 -0.159 RESID 42 (I): CA 59.500 59.500 60.234 -0.734 RESID 42 (I): CB 37.500 37.500 36.437 1.063 RESID 42 (I): H 7.860 7.860 7.537 0.323 RESID 43 (L): N 128.500 128.500 131.739 -3.239 RESID 43 (L): CA 54.600 54.600 54.106 0.494 RESID 43 (L): CB 42.500 42.500 42.472 0.028 RESID 43 (L): H 8.140 8.140 9.085 -0.945 RESID 44 (I): N 128.800 128.800 128.633 0.167 RESID 44 (I): HA 5.050 5.050 4.807 0.243 RESID 44 (I): CA 60.000 60.000 59.230 0.770 RESID 44 (I): CB 40.100 40.100 37.332 2.768 RESID 44 (I): H 9.650 9.650 8.946 0.704 RESID 45 (L): N 129.500 129.500 129.938 -0.438 RESID 45 (L): HA 5.280 5.280 4.649 0.631 RESID 45 (L): CA 54.100 54.100 54.278 -0.178 RESID 45 (L): CB 45.000 45.000 43.400 1.600 RESID 45 (L): H 9.390 9.390 8.854 0.536 RESID 46 (V): N 120.100 120.100 125.776 -5.676 RESID 46 (V): HA 4.600 4.600 4.771 -0.171 RESID 46 (V): CA 61.300 61.300 61.543 -0.243 RESID 46 (V): CB 33.600 33.600 32.611 0.989 RESID 46 (V): H 9.450 9.450 9.087 0.363 RESID 47 (D): N 125.600 125.600 128.495 -2.895 RESID 47 (D): HA 5.170 5.170 5.020 0.150 RESID 47 (D): CA 52.000 52.000 53.233 -1.234 RESID 47 (D): CB 38.600 38.600 41.881 -3.281 RESID 47 (D): H 9.280 9.280 8.625 0.655 RESID 48 (F): N 118.100 118.100 123.390 -5.290 RESID 48 (F): H 8.750 8.750 8.450 0.300 RESID 55 (P): HA 4.500 4.500 4.291 0.209 RESID 55 (P): CA 64.800 64.800 64.787 0.013 RESID 55 (P): CB 32.300 32.300 31.483 0.817 RESID 56 (C): N 110.000 110.000 114.380 -4.380 RESID 56 (C): CA 64.600 64.600 62.659 1.941 RESID 56 (C): CB 34.700 34.700 26.146 8.554 RESID 56 (C): H 8.250 8.250 7.733 0.517 RESID 57 (R): N 120.300 120.300 119.893 0.407 RESID 57 (R): CA 58.900 58.900 58.868 0.032 RESID 57 (R): CB 29.600 29.600 29.875 -0.275 RESID 57 (R): H 7.990 7.990 7.690 0.300 RESID 58 (S): N 113.600 113.600 114.573 -0.973 RESID 58 (S): HA 4.330 4.330 4.384 -0.054 RESID 58 (S): CA 60.700 60.700 60.907 -0.207 RESID 58 (S): CB 62.800 62.800 63.435 -0.636 RESID 58 (S): H 8.000 8.000 7.821 0.179 RESID 59 (L): N 120.600 120.600 121.557 -0.957 RESID 59 (L): HA 4.400 4.400 4.061 0.339 RESID 59 (L): CA 56.100 56.100 57.228 -1.129 RESID 59 (L): CB 43.300 43.300 40.670 2.630 RESID 59 (L): H 7.510 7.510 7.930 -0.420 RESID 60 (E): N 118.700 118.700 120.090 -1.390 RESID 60 (E): H 7.340 7.340 7.794 -0.454 RESID 61 (P): HA 4.410 4.410 4.273 0.137 RESID 61 (P): CA 65.600 65.600 65.651 -0.051 RESID 61 (P): CB 30.900 30.900 31.414 -0.514 RESID 62 (Q): N 115.100 115.100 119.217 -4.117 RESID 62 (Q): HA 4.200 4.200 3.979 0.221 RESID 62 (Q): CA 58.100 58.100 59.190 -1.090 RESID 62 (Q): CB 28.500 28.500 28.480 0.020 RESID 62 (Q): H 7.120 7.120 8.223 -1.103 RESID 63 (L): N 120.000 120.000 120.303 -0.303 RESID 63 (L): HA 3.990 3.990 3.897 0.093 RESID 63 (L): CA 57.400 57.400 57.876 -0.476 RESID 63 (L): CB 41.400 41.400 41.545 -0.145 RESID 63 (L): H 8.150 8.150 8.349 -0.199 RESID 64 (E): N 119.000 119.000 118.610 0.390 RESID 64 (E): HA 3.840 3.840 3.862 -0.022 RESID 64 (E): CA 59.600 59.600 59.977 -0.377 RESID 64 (E): CB 29.400 29.400 29.095 0.305 RESID 64 (E): H 8.280 8.280 8.198 0.082 RESID 65 (K): N 117.000 117.000 120.642 -3.642 RESID 65 (K): HA 4.080 4.080 4.273 -0.193 RESID 65 (K): CA 59.100 59.100 59.203 -0.103 RESID 65 (K): CB 32.000 32.000 32.404 -0.404 RESID 65 (K): H 7.170 7.170 7.931 -0.761 RESID 66 (L): N 119.700 119.700 119.472 0.228 RESID 66 (L): HA 4.210 4.210 3.930 0.280 RESID 66 (L): CA 57.900 57.900 57.491 0.409 RESID 66 (L): CB 41.700 41.700 41.604 0.096 RESID 66 (L): H 7.650 7.650 8.152 -0.502 RESID 67 (A): N 120.800 120.800 122.375 -1.575 RESID 67 (A): HA 3.860 3.860 3.962 -0.102 RESID 67 (A): CA 54.700 54.700 55.323 -0.623 RESID 67 (A): CB 18.100 18.100 18.118 -0.018 RESID 67 (A): H 8.470 8.470 8.583 -0.113 RESID 68 (Q): N 113.200 113.200 116.739 -3.539 RESID 68 (Q): HA 4.060 4.060 3.972 0.088 RESID 68 (Q): CA 57.700 57.700 58.127 -0.427 RESID 68 (Q): CB 28.900 28.900 28.822 0.078 RESID 68 (Q): H 7.370 7.370 8.057 -0.687 RESID 69 (Q): N 119.500 119.500 117.758 1.742 RESID 69 (Q): HA 4.030 4.030 4.094 -0.064 RESID 69 (Q): CA 57.900 57.900 57.721 0.179 RESID 69 (Q): CB 29.000 29.000 28.895 0.105 RESID 69 (Q): H 7.960 7.960 7.780 0.180 RESID 70 (Y): N 117.200 117.200 115.367 1.833 RESID 70 (Y): HA 4.990 4.990 4.771 0.219 RESID 70 (Y): CB 57.200 57.200 38.351 18.849 RESID 70 (Y): H 7.970 7.970 8.166 -0.196 RESID 71 (T): N 112.100 112.100 115.858 -3.758 RESID 71 (T): HA 4.190 4.190 4.309 -0.119 RESID 71 (T): CA 64.800 64.800 64.643 0.157 RESID 71 (T): CB 69.300 69.300 68.684 0.616 RESID 71 (T): H 7.100 7.100 8.196 -1.096 RESID 72 (E): N 117.400 117.400 119.076 -1.676 RESID 72 (E): HA 4.300 4.300 4.134 0.166 RESID 72 (E): CA 58.200 58.200 58.761 -0.561 RESID 72 (E): CB 30.200 30.200 29.617 0.583 RESID 72 (E): H 8.620 8.620 8.787 -0.167 RESID 73 (N): N 113.100 113.100 113.052 0.048 RESID 73 (N): HA 5.000 5.000 4.972 0.028 RESID 73 (N): CA 54.100 54.100 53.283 0.817 RESID 73 (N): CB 41.300 41.300 42.011 -0.711 RESID 73 (N): H 8.030 8.030 8.225 -0.195 RESID 74 (V): N 119.300 119.300 121.191 -1.891 RESID 74 (V): HA 5.550 5.550 4.853 0.697 RESID 74 (V): CA 60.000 60.000 61.056 -1.056 RESID 74 (V): CB 35.900 35.900 33.943 1.957 RESID 74 (V): H 7.920 7.920 8.212 -0.292 RESID 75 (K): N 127.500 127.500 126.290 1.210 RESID 75 (K): HA 4.560 4.560 4.670 -0.110 RESID 75 (K): CA 54.200 54.200 54.441 -0.240 RESID 75 (K): CB 36.400 36.400 35.876 0.524 RESID 75 (K): H 8.690 8.690 8.917 -0.227 RESID 76 (I): N 123.000 123.000 124.001 -1.001 RESID 76 (I): HA 4.600 4.600 4.939 -0.339 RESID 76 (I): CA 60.500 60.500 60.301 0.199 RESID 76 (I): CB 38.600 38.600 39.664 -1.064 RESID 76 (I): H 8.760 8.760 8.242 0.518 RESID 77 (Y): N 124.500 124.500 124.896 -0.396 RESID 77 (Y): HA 5.680 5.680 5.301 0.379 RESID 77 (Y): CA 55.700 55.700 56.440 -0.740 RESID 77 (Y): CB 43.700 43.700 43.135 0.565 RESID 77 (Y): H 9.060 9.060 9.299 -0.239 RESID 80 (N): HA 4.890 4.890 5.155 -0.265 RESID 80 (N): CB 36.900 36.900 40.268 -3.368 RESID 81 (I): HA 4.980 4.980 4.188 0.792 RESID 81 (I): CA 62.600 62.600 60.867 1.733 RESID 82 (E): HA 4.220 4.220 3.979 0.241 RESID 82 (E): CA 58.900 58.900 59.395 -0.495 RESID 82 (E): CB 29.700 29.700 28.959 0.742 RESID 83 (D): N 113.800 113.800 118.511 -4.711 RESID 83 (D): CA 53.800 53.800 56.534 -2.734 RESID 83 (D): CB 42.900 42.900 40.426 2.474 RESID 83 (D): H 6.780 6.780 8.612 -1.832 RESID 84 (N): N 118.400 118.400 117.283 1.117 RESID 84 (N): HA 5.030 5.030 4.957 0.073 RESID 84 (N): CA 53.800 53.800 52.964 0.836 RESID 84 (N): CB 41.700 41.700 39.285 2.415 RESID 84 (N): H 7.590 7.590 7.950 -0.360 RESID 85 (Q): N 122.200 122.200 119.717 2.483 RESID 85 (Q): HA 4.730 4.730 4.095 0.635 RESID 85 (Q): CA 56.300 56.300 58.216 -1.916 RESID 85 (Q): CB 30.800 30.800 28.320 2.480 RESID 85 (Q): H 9.040 9.040 7.561 1.479 RESID 86 (D): N 126.100 126.100 120.919 5.181 RESID 86 (D): HA 4.410 4.410 4.332 0.078 RESID 86 (D): CA 58.800 58.800 57.106 1.694 RESID 86 (D): CB 40.200 40.200 40.475 -0.275 RESID 86 (D): H 10.270 10.270 8.159 2.111 RESID 87 (V): N 123.900 123.900 119.694 4.206 RESID 87 (V): HA 3.500 3.500 3.597 -0.097 RESID 87 (V): CA 66.700 66.700 66.891 -0.191 RESID 87 (V): CB 30.600 30.600 31.333 -0.733 RESID 87 (V): H 8.130 8.130 7.560 0.570 RESID 88 (A): N 121.700 121.700 121.402 0.298 RESID 88 (A): HA 3.520 3.520 4.007 -0.487 RESID 88 (A): CA 55.000 55.000 55.498 -0.498 RESID 88 (A): CB 17.400 17.400 17.694 -0.294 RESID 88 (A): H 9.240 9.240 7.968 1.272 RESID 89 (T): N 113.300 113.300 115.113 -1.813 RESID 89 (T): HA 3.960 3.960 3.952 0.008 RESID 89 (T): CA 66.500 66.500 66.426 0.074 RESID 89 (T): CB 68.600 68.600 68.447 0.153 RESID 89 (T): H 8.010 8.010 7.673 0.337 RESID 90 (Q): N 123.700 123.700 119.629 4.071 RESID 90 (Q): HA 3.850 3.850 4.089 -0.239 RESID 90 (Q): CA 59.000 59.000 58.520 0.480 RESID 90 (Q): CB 28.100 28.100 28.576 -0.476 RESID 90 (Q): H 8.210 8.210 8.004 0.206 RESID 91 (Y): N 112.700 112.700 117.158 -4.458 RESID 91 (Y): HA 4.440 4.440 4.471 -0.031 RESID 91 (Y): CA 59.100 59.100 59.179 -0.079 RESID 91 (Y): CB 38.600 38.600 39.277 -0.677 RESID 91 (Y): H 7.780 7.780 8.375 -0.595 RESID 92 (G): N 110.000 110.000 107.162 2.838 RESID 92 (G): CA 47.200 47.200 44.776 2.424 RESID 92 (G): H 7.660 7.660 7.948 -0.288 RESID 93 (V): N 121.400 121.400 121.656 -0.256 RESID 93 (V): HA 3.880 3.880 4.194 -0.314 RESID 93 (V): CA 63.000 63.000 62.211 0.789 RESID 93 (V): CB 30.600 30.600 31.937 -1.337 RESID 93 (V): H 8.570 8.570 8.127 0.443 RESID 94 (S): N 122.700 122.700 124.045 -1.345 RESID 94 (S): HA 4.510 4.510 4.514 -0.004 RESID 94 (S): CA 57.700 57.700 57.799 -0.099 RESID 94 (S): CB 64.300 64.300 63.020 1.280 RESID 94 (S): H 8.460 8.460 8.901 -0.441 RESID 95 (A): N 125.000 125.000 123.241 1.759 RESID 95 (A): HA 4.650 4.650 4.648 0.002 RESID 95 (A): CA 51.500 51.500 51.488 0.012 RESID 95 (A): CB 21.300 21.300 20.367 0.933 RESID 95 (A): H 7.870 7.870 7.388 0.482 RESID 96 (I): N 113.200 113.200 119.389 -6.189 RESID 96 (I): H 8.420 8.420 8.475 -0.055 RESID 98 (T): HA 5.180 5.180 5.104 0.076 RESID 98 (T): CA 63.600 63.600 61.691 1.909 RESID 98 (T): CB 73.400 73.400 73.341 0.059 RESID 99 (I): N 126.500 126.500 126.024 0.476 RESID 99 (I): HA 5.600 5.600 5.070 0.530 RESID 99 (I): CA 58.500 58.500 59.765 -1.265 RESID 99 (I): CB 40.100 40.100 39.286 0.813 RESID 99 (I): H 9.300 9.300 9.180 0.120 RESID 100 (L): N 125.700 125.700 128.487 -2.787 RESID 100 (L): HA 5.140 5.140 4.522 0.618 RESID 100 (L): CA 53.200 53.200 54.170 -0.970 RESID 100 (L): CB 46.000 46.000 42.578 3.422 RESID 100 (L): H 9.100 9.100 8.890 0.210 RESID 101 (M): N 117.800 117.800 121.715 -3.915 RESID 101 (M): HA 5.870 5.870 5.160 0.710 RESID 101 (M): CA 54.500 54.500 55.109 -0.609 RESID 101 (M): CB 34.200 34.200 34.631 -0.431 RESID 101 (M): H 8.110 8.110 8.278 -0.168 RESID 102 (F): N 123.300 123.300 117.237 6.063 RESID 102 (F): HA 5.580 5.580 4.906 0.674 RESID 102 (F): CA 56.100 56.100 57.049 -0.949 RESID 102 (F): CB 45.000 45.000 43.992 1.008 RESID 102 (F): H 9.970 9.970 9.062 0.908 RESID 103 (K): N 117.000 117.000 120.749 -3.749 RESID 103 (K): HA 4.590 4.590 5.093 -0.503 RESID 103 (K): CA 57.600 57.600 55.860 1.740 RESID 103 (K): CB 36.900 36.900 35.242 1.658 RESID 103 (K): H 8.640 8.640 9.053 -0.413 RESID 104 (N): N 130.400 130.400 125.688 4.712 RESID 104 (N): CA 54.300 54.300 54.487 -0.188 RESID 104 (N): CB 37.100 37.100 37.524 -0.424 RESID 104 (N): H 10.180 10.180 8.979 1.201 RESID 105 (G): N 103.900 103.900 104.898 -0.998 RESID 105 (G): CA 46.100 46.100 45.120 0.980 RESID 105 (G): H 9.840 9.840 8.253 1.587 RESID 106 (K): N 120.300 120.300 122.285 -1.985 RESID 106 (K): HA 4.730 4.730 4.425 0.305 RESID 106 (K): CA 54.500 54.500 55.988 -1.488 RESID 106 (K): CB 34.400 34.400 33.452 0.948 RESID 106 (K): H 7.840 7.840 7.997 -0.157 RESID 107 (K): N 124.800 124.800 122.828 1.972 RESID 107 (K): HA 3.620 3.620 4.354 -0.734 RESID 107 (K): CA 56.600 56.600 56.594 0.005 RESID 107 (K): CB 31.600 31.600 32.754 -1.154 RESID 107 (K): H 8.870 8.870 8.476 0.394 RESID 108 (L): N 128.900 128.900 118.885 10.015 RESID 108 (L): HA 4.440 4.440 4.557 -0.117 RESID 108 (L): CA 55.300 55.300 53.361 1.939 RESID 108 (L): CB 44.200 44.200 45.161 -0.961 RESID 108 (L): H 9.300 9.300 8.454 0.846 RESID 109 (S): N 109.000 109.000 115.952 -6.952 RESID 109 (S): HA 4.550 4.550 4.470 0.080 RESID 109 (S): CA 57.200 57.200 58.670 -1.470 RESID 109 (S): CB 64.500 64.500 64.079 0.421 RESID 109 (S): H 7.260 7.260 8.411 -1.151 RESID 110 (Q): N 120.300 120.300 120.268 0.032 RESID 110 (Q): HA 5.220 5.220 5.037 0.183 RESID 110 (Q): CA 54.500 54.500 54.877 -0.377 RESID 110 (Q): CB 31.900 31.900 31.975 -0.075 RESID 110 (Q): H 8.250 8.250 8.370 -0.120 RESID 111 (V): N 124.000 124.000 128.727 -4.727 RESID 111 (V): HA 4.340 4.340 4.266 0.074 RESID 111 (V): CA 61.800 61.800 61.690 0.110 RESID 111 (V): CB 34.700 34.700 33.017 1.683 RESID 111 (V): H 9.260 9.260 9.082 0.178 RESID 112 (I): N 129.700 129.700 129.091 0.609 RESID 112 (I): CA 61.300 61.300 60.721 0.579 RESID 112 (I): CB 38.900 38.900 37.520 1.380 RESID 112 (I): H 8.990 8.990 8.640 0.350 RESID 113 (G): N 115.300 115.300 115.934 -0.634 RESID 113 (G): CA 43.800 43.800 44.658 -0.858 RESID 113 (G): H 8.420 8.420 8.418 0.002 RESID 114 (A): N 120.400 120.400 124.781 -4.381 RESID 114 (A): HA 4.380 4.380 4.240 0.140 RESID 114 (A): CA 50.600 50.600 51.669 -1.069 RESID 114 (A): CB 18.600 18.600 18.334 0.266 RESID 114 (A): H 8.400 8.400 8.621 -0.221 RESID 115 (D): N 120.700 120.700 122.446 -1.746 RESID 115 (D): HA 4.770 4.770 4.859 -0.089 RESID 115 (D): CA 52.500 52.500 52.561 -0.061 RESID 115 (D): CB 40.700 40.700 42.546 -1.846 RESID 115 (D): H 7.600 7.600 8.070 -0.470 RESID 116 (I): N 125.900 125.900 127.406 -1.506 RESID 116 (I): HA 4.020 4.020 3.708 0.312 RESID 116 (I): CA 60.900 60.900 63.149 -2.249 RESID 116 (I): CB 38.500 38.500 37.962 0.538 RESID 116 (I): H 8.560 8.560 8.726 -0.166 RESID 117 (S): N 117.900 117.900 115.458 2.442 RESID 117 (S): HA 4.190 4.190 4.109 0.081 RESID 117 (S): CA 61.800 61.800 61.927 -0.127 RESID 117 (S): CB 62.000 62.000 62.850 -0.850 RESID 117 (S): H 8.330 8.330 7.948 0.382 RESID 118 (K): N 123.300 123.300 122.236 1.064 RESID 118 (K): HA 4.220 4.220 4.110 0.110 RESID 118 (K): CA 57.900 57.900 58.483 -0.583 RESID 118 (K): CB 32.400 32.400 31.720 0.680 RESID 118 (K): H 7.500 7.500 8.030 -0.530 RESID 119 (I): N 119.000 119.000 120.215 -1.215 RESID 119 (I): HA 3.440 3.440 3.640 -0.200 RESID 119 (I): CA 66.300 66.300 66.060 0.240 RESID 119 (I): CB 37.800 37.800 37.975 -0.175 RESID 119 (I): H 7.620 7.620 8.079 -0.459 RESID 120 (I): N 118.800 118.800 120.025 -1.225 RESID 120 (I): HA 3.440 3.440 3.567 -0.127 RESID 120 (I): CA 66.300 66.300 65.194 1.107 RESID 120 (I): CB 38.300 38.300 37.867 0.433 RESID 120 (I): H 8.400 8.400 8.389 0.011 RESID 121 (S): N 113.900 113.900 116.795 -2.895 RESID 121 (S): HA 4.190 4.190 4.076 0.114 RESID 121 (S): CA 62.100 62.100 62.257 -0.157 RESID 121 (S): CB 62.500 62.500 62.409 0.091 RESID 121 (S): H 7.930 7.930 8.305 -0.375 RESID 122 (E): N 119.400 119.400 120.845 -1.445 RESID 122 (E): HA 4.150 4.150 4.083 0.067 RESID 122 (E): CA 58.600 58.600 58.293 0.307 RESID 122 (E): CB 29.100 29.100 29.182 -0.082 RESID 122 (E): H 8.000 8.000 7.995 0.005 RESID 123 (I): N 121.600 121.600 121.409 0.191 RESID 123 (I): HA 3.380 3.380 3.443 -0.063 RESID 123 (I): CA 66.100 66.100 65.538 0.562 RESID 123 (I): CB 37.800 37.800 37.443 0.357 RESID 123 (I): H 8.350 8.350 8.434 -0.084 RESID 124 (N): N 116.000 116.000 117.343 -1.343 RESID 124 (N): HA 4.330 4.330 4.209 0.121 RESID 124 (N): CA 56.000 56.000 55.962 0.038 RESID 124 (N): CB 37.700 37.700 37.660 0.040 RESID 124 (N): H 8.240 8.240 8.381 -0.141 RESID 125 (N): N 115.400 115.400 118.288 -2.888 RESID 125 (N): HA 4.640 4.640 4.487 0.153 RESID 125 (N): CA 54.400 54.400 55.412 -1.012 RESID 125 (N): CB 39.200 39.200 38.596 0.604 RESID 125 (N): H 7.950 7.950 8.284 -0.334 RESID 126 (N): N 115.400 115.400 115.193 0.207 RESID 126 (N): HA 5.030 5.030 4.718 0.312 RESID 126 (N): CA 54.300 54.300 54.066 0.234 RESID 126 (N): CB 42.300 42.300 40.023 2.277 RESID 126 (N): H 7.710 7.710 8.010 -0.300 RESID 127 (I): N 117.300 117.300 120.839 -3.539 RESID 127 (I): HA 4.320 4.320 3.900 0.420 RESID 127 (I): CA 62.300 62.300 64.305 -2.005 RESID 127 (I): CB 39.300 39.300 38.762 0.538 RESID 127 (I): H 7.520 7.520 8.040 -0.520 N HA C CA CB H RESID 11 (T): 0.748 ----- ----- 0.786 -0.076 0.572 RESID 12 (L): -5.684 ----- ----- 0.917 0.428 -0.137 RESID 13 (E): -2.795 -0.397 ----- 2.479 -3.969 0.799 RESID 14 (A): -0.160 0.072 ----- ----- 1.412 -0.111 RESID 15 (Q): -4.543 ----- ----- 1.035 ----- 0.369 RESID 16 (T): 0.280 ----- ----- -0.555 1.645 -0.344 RESID 17 (Q): 2.765 ----- ----- 0.499 -0.874 0.719 RESID 18 (G): -1.847 ----- ----- -0.007 ----- 0.267 RESID 19 (P): ----- -0.106 ----- 0.623 -0.052 ----- RESID 20 (G): 1.952 ----- ----- 0.609 ----- 0.756 RESID 21 (S): -1.100 0.078 ----- -0.611 0.575 -0.304 RESID 22 (M): 3.528 0.172 ----- -1.036 -0.611 0.955 RESID 23 (I): 3.026 -0.200 ----- 2.138 2.888 0.020 RESID 24 (E): 1.763 0.181 ----- 0.070 0.242 0.050 RESID 25 (Q): 3.628 -0.216 ----- 0.764 0.624 0.286 RESID 26 (I): 2.399 -0.229 ----- 0.032 0.422 -0.199 RESID 27 (G): 0.469 ----- ----- -0.780 ----- -0.115 RESID 28 (D): -0.997 0.045 ----- 0.097 0.865 -0.213 RESID 29 (S): -2.772 0.147 ----- -0.788 -0.330 0.167 RESID 30 (E): -3.389 0.399 ----- -1.895 2.537 -0.266 RESID 31 (F): -0.685 -0.230 ----- 1.363 1.828 -0.888 RESID 32 (D): 1.278 0.674 ----- -1.248 -0.044 0.989 RESID 33 (N): -1.204 -0.161 ----- 0.423 1.044 0.543 RESID 34 (K): -6.539 0.088 ----- -1.783 1.486 -0.316 RESID 35 (V): -3.847 0.539 ----- -2.312 1.119 -0.262 RESID 36 (T): -2.143 -0.462 ----- -0.324 -0.637 -0.993 RESID 37 (S): -3.331 0.015 ----- 0.775 0.560 0.229 RESID 38 (C): -1.585 -0.273 ----- 1.590 2.117 -1.108 RESID 39 (N): 0.310 0.889 ----- -3.428 0.313 0.128 RESID 40 (D): -0.277 -0.241 ----- -0.335 -0.407 -0.490 RESID 41 (N): -2.750 -0.180 ----- -0.477 -0.407 1.177 RESID 42 (I): 1.648 -0.159 ----- -0.734 1.063 0.323 RESID 43 (L): -3.239 ----- ----- 0.494 0.028 -0.945 RESID 44 (I): 0.167 0.243 ----- 0.770 2.768 0.704 RESID 45 (L): -0.438 0.631 ----- -0.178 1.600 0.536 RESID 46 (V): -5.676 -0.171 ----- -0.243 0.989 0.363 RESID 47 (D): -2.895 0.150 ----- -1.234 -3.281 0.655 RESID 48 (F): -5.290 ----- ----- ----- ----- 0.300 RESID 55 (P): ----- 0.209 ----- 0.013 0.817 ----- RESID 56 (C): -4.380 ----- ----- 1.941 8.554 0.517 RESID 57 (R): 0.407 ----- ----- 0.032 -0.275 0.300 RESID 58 (S): -0.973 -0.054 ----- -0.207 -0.636 0.179 RESID 59 (L): -0.957 0.339 ----- -1.129 2.630 -0.420 RESID 60 (E): -1.390 ----- ----- ----- ----- -0.454 RESID 61 (P): ----- 0.137 ----- -0.051 -0.514 ----- RESID 62 (Q): -4.117 0.221 ----- -1.090 0.020 -1.103 RESID 63 (L): -0.303 0.093 ----- -0.476 -0.145 -0.199 RESID 64 (E): 0.390 -0.022 ----- -0.377 0.305 0.082 RESID 65 (K): -3.642 -0.193 ----- -0.103 -0.404 -0.761 RESID 66 (L): 0.228 0.280 ----- 0.409 0.096 -0.502 RESID 67 (A): -1.575 -0.102 ----- -0.623 -0.018 -0.113 RESID 68 (Q): -3.539 0.088 ----- -0.427 0.078 -0.687 RESID 69 (Q): 1.742 -0.064 ----- 0.179 0.105 0.180 RESID 70 (Y): 1.833 0.219 ----- ----- 18.849 -0.196 RESID 71 (T): -3.758 -0.119 ----- 0.157 0.616 -1.096 RESID 72 (E): -1.676 0.166 ----- -0.561 0.583 -0.167 RESID 73 (N): 0.048 0.028 ----- 0.817 -0.711 -0.195 RESID 74 (V): -1.891 0.697 ----- -1.056 1.957 -0.292 RESID 75 (K): 1.210 -0.110 ----- -0.240 0.524 -0.227 RESID 76 (I): -1.001 -0.339 ----- 0.199 -1.064 0.518 RESID 77 (Y): -0.396 0.379 ----- -0.740 0.565 -0.239 RESID 80 (N): ----- -0.265 ----- ----- -3.368 ----- RESID 81 (I): ----- 0.792 ----- 1.733 ----- ----- RESID 82 (E): ----- 0.241 ----- -0.495 0.742 ----- RESID 83 (D): -4.711 ----- ----- -2.734 2.474 -1.832 RESID 84 (N): 1.117 0.073 ----- 0.836 2.415 -0.360 RESID 85 (Q): 2.483 0.635 ----- -1.916 2.480 1.479 RESID 86 (D): 5.181 0.078 ----- 1.694 -0.275 2.111 RESID 87 (V): 4.206 -0.097 ----- -0.191 -0.733 0.570 RESID 88 (A): 0.298 -0.487 ----- -0.498 -0.294 1.272 RESID 89 (T): -1.813 0.008 ----- 0.074 0.153 0.337 RESID 90 (Q): 4.071 -0.239 ----- 0.480 -0.476 0.206 RESID 91 (Y): -4.458 -0.031 ----- -0.079 -0.677 -0.595 RESID 92 (G): 2.838 ----- ----- 2.424 ----- -0.288 RESID 93 (V): -0.256 -0.314 ----- 0.789 -1.337 0.443 RESID 94 (S): -1.345 -0.004 ----- -0.099 1.280 -0.441 RESID 95 (A): 1.759 0.002 ----- 0.012 0.933 0.482 RESID 96 (I): -6.189 ----- ----- ----- ----- -0.055 RESID 98 (T): ----- 0.076 ----- 1.909 0.059 ----- RESID 99 (I): 0.476 0.530 ----- -1.265 0.813 0.120 RESID 100 (L): -2.787 0.618 ----- -0.970 3.422 0.210 RESID 101 (M): -3.915 0.710 ----- -0.609 -0.431 -0.168 RESID 102 (F): 6.063 0.674 ----- -0.949 1.008 0.908 RESID 103 (K): -3.749 -0.503 ----- 1.740 1.658 -0.413 RESID 104 (N): 4.712 ----- ----- -0.188 -0.424 1.201 RESID 105 (G): -0.998 ----- ----- 0.980 ----- 1.587 RESID 106 (K): -1.985 0.305 ----- -1.488 0.948 -0.157 RESID 107 (K): 1.972 -0.734 ----- 0.005 -1.154 0.394 RESID 108 (L): 10.015 -0.117 ----- 1.939 -0.961 0.846 RESID 109 (S): -6.952 0.080 ----- -1.470 0.421 -1.151 RESID 110 (Q): 0.032 0.183 ----- -0.377 -0.075 -0.120 RESID 111 (V): -4.727 0.074 ----- 0.110 1.683 0.178 RESID 112 (I): 0.609 ----- ----- 0.579 1.380 0.350 RESID 113 (G): -0.634 ----- ----- -0.858 ----- 0.002 RESID 114 (A): -4.381 0.140 ----- -1.069 0.266 -0.221 RESID 115 (D): -1.746 -0.089 ----- -0.061 -1.846 -0.470 RESID 116 (I): -1.506 0.312 ----- -2.249 0.538 -0.166 RESID 117 (S): 2.442 0.081 ----- -0.127 -0.850 0.382 RESID 118 (K): 1.064 0.110 ----- -0.583 0.680 -0.530 RESID 119 (I): -1.215 -0.200 ----- 0.240 -0.175 -0.459 RESID 120 (I): -1.225 -0.127 ----- 1.107 0.433 0.011 RESID 121 (S): -2.895 0.114 ----- -0.157 0.091 -0.375 RESID 122 (E): -1.445 0.067 ----- 0.307 -0.082 0.005 RESID 123 (I): 0.191 -0.063 ----- 0.562 0.357 -0.084 RESID 124 (N): -1.343 0.121 ----- 0.038 0.040 -0.141 RESID 125 (N): -2.888 0.153 ----- -1.012 0.604 -0.334 RESID 126 (N): 0.207 0.312 ----- 0.234 2.277 -0.300 RESID 127 (I): -3.539 0.420 ----- -2.005 0.538 -0.520 DATA CS_STAT_INFO N RMS: 3.001 ppm Count: 102 Average Difference: 0.781 +/- 2.912 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 100 Average Difference: -0.090 +/- 0.320 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: 1.094 ppm Count: 103 Average Difference: 0.106 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 2.467 ppm Count: 97 Average Difference: -0.643 +/- 2.394 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 102 Average Difference: -0.032 +/- 0.626 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 110.848 -1.048 RESID 10 (G): CA 45.100 45.100 45.736 -0.636 RESID 10 (G): H 8.490 8.490 8.707 -0.217 RESID 11 (T): N 113.600 113.600 112.167 1.433 RESID 11 (T): CA 62.100 62.100 61.535 0.564 RESID 11 (T): CB 69.900 69.900 70.608 -0.708 RESID 11 (T): H 8.100 8.100 7.601 0.499 RESID 12 (L): N 124.000 124.000 125.429 -1.429 RESID 12 (L): CA 55.300 55.300 54.636 0.664 RESID 12 (L): CB 42.200 42.200 42.490 -0.290 RESID 12 (L): H 8.390 8.390 8.497 -0.107 RESID 13 (E): N 121.400 121.400 123.103 -1.703 RESID 13 (E): HA 4.220 4.220 4.449 -0.229 RESID 13 (E): CA 56.900 56.900 54.482 2.418 RESID 13 (E): CB 29.900 29.900 31.124 -1.224 RESID 13 (E): H 8.440 8.440 8.028 0.412 RESID 14 (A): N 124.200 124.200 123.549 0.651 RESID 14 (A): HA 4.300 4.300 4.182 0.118 RESID 14 (A): CB 19.100 19.100 17.559 1.540 RESID 14 (A): H 8.290 8.290 8.300 -0.010 RESID 15 (Q): N 119.000 119.000 121.700 -2.700 RESID 15 (Q): CA 55.800 55.800 54.948 0.852 RESID 15 (Q): H 8.380 8.380 7.934 0.446 RESID 16 (T): N 114.800 114.800 119.995 -5.195 RESID 16 (T): CA 62.000 62.000 62.974 -0.974 RESID 16 (T): CB 69.900 69.900 66.571 3.329 RESID 16 (T): H 8.190 8.190 8.363 -0.173 RESID 17 (Q): N 122.300 122.300 122.625 -0.325 RESID 17 (Q): CA 55.700 55.700 55.472 0.228 RESID 17 (Q): CB 29.200 29.200 29.635 -0.435 RESID 17 (Q): H 8.450 8.450 8.002 0.448 RESID 18 (G): N 110.500 110.500 113.567 -3.067 RESID 18 (G): CA 44.500 44.500 44.804 -0.304 RESID 18 (G): H 8.370 8.370 8.599 -0.229 RESID 19 (P): HA 4.440 4.440 4.627 -0.187 RESID 19 (P): CA 63.400 63.400 62.479 0.921 RESID 19 (P): CB 32.100 32.100 32.611 -0.512 RESID 20 (G): N 109.800 109.800 106.464 3.336 RESID 20 (G): CA 45.000 45.000 44.274 0.726 RESID 20 (G): H 8.620 8.620 8.285 0.335 RESID 21 (S): N 114.600 114.600 116.549 -1.949 RESID 21 (S): HA 4.510 4.510 4.281 0.229 RESID 21 (S): CA 57.400 57.400 58.329 -0.929 RESID 21 (S): CB 64.000 64.000 62.210 1.790 RESID 21 (S): H 8.100 8.100 8.272 -0.172 RESID 22 (M): N 124.500 124.500 121.807 2.693 RESID 22 (M): HA 4.470 4.470 4.185 0.285 RESID 22 (M): CA 55.800 55.800 56.693 -0.893 RESID 22 (M): CB 32.600 32.600 32.883 -0.283 RESID 22 (M): H 9.480 9.480 7.862 1.618 RESID 23 (I): N 122.400 122.400 119.147 3.253 RESID 23 (I): HA 4.020 4.020 4.089 -0.069 RESID 23 (I): CA 60.500 60.500 59.424 1.076 RESID 23 (I): CB 37.600 37.600 34.711 2.889 RESID 23 (I): H 8.510 8.510 7.870 0.640 RESID 24 (E): N 129.200 129.200 126.808 2.392 RESID 24 (E): HA 4.370 4.370 4.103 0.267 RESID 24 (E): CA 56.300 56.300 56.028 0.272 RESID 24 (E): CB 31.500 31.500 31.163 0.338 RESID 24 (E): H 8.180 8.180 8.271 -0.091 RESID 25 (Q): N 124.600 124.600 121.756 2.844 RESID 25 (Q): HA 5.120 5.120 5.343 -0.223 RESID 25 (Q): CA 55.400 55.400 54.352 1.048 RESID 25 (Q): CB 30.500 30.500 30.397 0.103 RESID 25 (Q): H 8.820 8.820 8.467 0.353 RESID 26 (I): N 118.700 118.700 116.332 2.368 RESID 26 (I): HA 4.820 4.820 5.046 -0.226 RESID 26 (I): CA 59.400 59.400 59.282 0.118 RESID 26 (I): CB 42.900 42.900 42.421 0.479 RESID 26 (I): H 8.810 8.810 9.040 -0.230 RESID 27 (G): N 107.400 107.400 106.528 0.872 RESID 27 (G): CA 43.200 43.200 43.790 -0.590 RESID 27 (G): H 8.200 8.200 7.874 0.326 RESID 28 (D): N 119.000 119.000 119.672 -0.672 RESID 28 (D): HA 4.420 4.420 4.255 0.165 RESID 28 (D): CA 57.900 57.900 58.710 -0.810 RESID 28 (D): CB 42.200 42.200 40.943 1.258 RESID 28 (D): H 8.130 8.130 8.803 -0.673 RESID 29 (S): N 112.100 112.100 113.571 -1.471 RESID 29 (S): HA 4.320 4.320 4.272 0.048 RESID 29 (S): CA 60.800 60.800 60.917 -0.117 RESID 29 (S): CB 62.700 62.700 63.049 -0.349 RESID 29 (S): H 8.750 8.750 8.206 0.544 RESID 30 (E): N 119.000 119.000 121.463 -2.463 RESID 30 (E): HA 4.590 4.590 4.254 0.336 RESID 30 (E): CA 56.300 56.300 58.073 -1.773 RESID 30 (E): CB 31.700 31.700 28.837 2.863 RESID 30 (E): H 7.660 7.660 8.462 -0.802 RESID 31 (F): N 121.100 121.100 121.682 -0.582 RESID 31 (F): HA 3.580 3.580 3.879 -0.299 RESID 31 (F): CA 63.200 63.200 62.201 0.999 RESID 31 (F): CB 40.800 40.800 38.958 1.842 RESID 31 (F): H 7.510 7.510 7.993 -0.483 RESID 32 (D): N 118.500 118.500 118.040 0.460 RESID 32 (D): HA 4.650 4.650 3.973 0.677 RESID 32 (D): CA 56.700 56.700 58.204 -1.504 RESID 32 (D): CB 40.300 40.300 40.385 -0.085 RESID 32 (D): H 8.890 8.890 8.281 0.609 RESID 33 (N): N 117.100 117.100 118.376 -1.276 RESID 33 (N): HA 4.200 4.200 4.337 -0.137 RESID 33 (N): CA 56.100 56.100 55.765 0.335 RESID 33 (N): CB 39.100 39.100 38.116 0.984 RESID 33 (N): H 8.330 8.330 7.776 0.554 RESID 34 (K): N 112.900 112.900 117.837 -4.937 RESID 34 (K): HA 4.020 4.020 3.992 0.028 RESID 34 (K): CA 56.400 56.400 57.880 -1.480 RESID 34 (K): CB 33.100 33.100 31.663 1.437 RESID 34 (K): H 7.740 7.740 8.090 -0.350 RESID 35 (V): N 114.600 114.600 116.729 -2.129 RESID 35 (V): HA 4.060 4.060 3.682 0.378 RESID 35 (V): CA 63.800 63.800 65.038 -1.238 RESID 35 (V): CB 32.400 32.400 31.444 0.956 RESID 35 (V): H 7.690 7.690 7.889 -0.199 RESID 36 (T): N 110.000 110.000 112.394 -2.394 RESID 36 (T): HA 3.720 3.720 4.186 -0.466 RESID 36 (T): CA 65.300 65.300 65.577 -0.277 RESID 36 (T): CB 68.200 68.200 68.677 -0.477 RESID 36 (T): H 7.030 7.030 8.109 -1.079 RESID 37 (S): N 113.600 113.600 117.180 -3.580 RESID 37 (S): HA 4.470 4.470 4.404 0.066 RESID 37 (S): CA 58.800 58.800 57.483 1.317 RESID 37 (S): CB 63.400 63.400 62.696 0.704 RESID 37 (S): H 8.350 8.350 8.261 0.089 RESID 38 (C): N 120.000 120.000 120.832 -0.832 RESID 38 (C): HA 4.080 4.080 4.391 -0.311 RESID 38 (C): CA 59.800 59.800 58.433 1.367 RESID 38 (C): CB 27.900 27.900 25.977 1.923 RESID 38 (C): H 6.810 6.810 7.662 -0.852 RESID 39 (N): N 124.300 124.300 124.406 -0.106 RESID 39 (N): HA 5.110 5.110 4.226 0.884 RESID 39 (N): CA 52.500 52.500 55.726 -3.226 RESID 39 (N): CB 38.600 38.600 38.116 0.484 RESID 39 (N): H 8.750 8.750 8.700 0.050 RESID 40 (D): N 119.000 119.000 120.429 -1.429 RESID 40 (D): HA 4.590 4.590 4.708 -0.118 RESID 40 (D): CA 53.400 53.400 53.942 -0.542 RESID 40 (D): CB 42.100 42.100 42.300 -0.200 RESID 40 (D): H 7.720 7.720 8.020 -0.300 RESID 41 (N): N 115.300 115.300 118.013 -2.713 RESID 41 (N): HA 4.180 4.180 4.385 -0.205 RESID 41 (N): CA 54.400 54.400 54.699 -0.299 RESID 41 (N): CB 37.900 37.900 37.902 -0.002 RESID 41 (N): H 9.750 9.750 8.688 1.062 RESID 42 (I): N 120.800 120.800 118.232 2.568 RESID 42 (I): HA 4.020 4.020 4.003 0.017 RESID 42 (I): CA 59.500 59.500 60.199 -0.699 RESID 42 (I): CB 37.500 37.500 37.608 -0.108 RESID 42 (I): H 7.860 7.860 7.424 0.436 RESID 43 (L): N 128.500 128.500 130.249 -1.749 RESID 43 (L): CA 54.600 54.600 54.281 0.319 RESID 43 (L): CB 42.500 42.500 42.710 -0.210 RESID 43 (L): H 8.140 8.140 8.741 -0.601 RESID 44 (I): N 128.800 128.800 128.346 0.454 RESID 44 (I): HA 5.050 5.050 4.867 0.183 RESID 44 (I): CA 60.000 60.000 58.898 1.102 RESID 44 (I): CB 40.100 40.100 37.590 2.510 RESID 44 (I): H 9.650 9.650 9.052 0.598 RESID 45 (L): N 129.500 129.500 129.729 -0.229 RESID 45 (L): HA 5.280 5.280 4.773 0.507 RESID 45 (L): CA 54.100 54.100 54.332 -0.232 RESID 45 (L): CB 45.000 45.000 43.206 1.794 RESID 45 (L): H 9.390 9.390 9.178 0.212 RESID 46 (V): N 120.100 120.100 125.506 -5.406 RESID 46 (V): HA 4.600 4.600 4.866 -0.266 RESID 46 (V): CA 61.300 61.300 61.416 -0.116 RESID 46 (V): CB 33.600 33.600 32.964 0.636 RESID 46 (V): H 9.450 9.450 9.217 0.233 RESID 47 (D): N 125.600 125.600 128.791 -3.191 RESID 47 (D): HA 5.170 5.170 5.104 0.066 RESID 47 (D): CA 52.000 52.000 53.719 -1.719 RESID 47 (D): CB 38.600 38.600 42.056 -3.456 RESID 47 (D): H 9.280 9.280 8.908 0.372 RESID 48 (F): N 118.100 118.100 125.071 -6.971 RESID 48 (F): H 8.750 8.750 9.063 -0.313 RESID 55 (P): HA 4.500 4.500 4.405 0.095 RESID 55 (P): CA 64.800 64.800 65.085 -0.285 RESID 55 (P): CB 32.300 32.300 31.518 0.782 RESID 56 (C): N 110.000 110.000 115.763 -5.763 RESID 56 (C): CA 64.600 64.600 62.724 1.877 RESID 56 (C): CB 34.700 34.700 25.976 8.724 RESID 56 (C): H 8.250 8.250 7.746 0.504 RESID 57 (R): N 120.300 120.300 119.926 0.374 RESID 57 (R): CA 58.900 58.900 59.396 -0.496 RESID 57 (R): CB 29.600 29.600 30.267 -0.667 RESID 57 (R): H 7.990 7.990 8.083 -0.093 RESID 58 (S): N 113.600 113.600 115.200 -1.600 RESID 58 (S): HA 4.330 4.330 4.393 -0.063 RESID 58 (S): CA 60.700 60.700 60.578 0.122 RESID 58 (S): CB 62.800 62.800 62.645 0.155 RESID 58 (S): H 8.000 8.000 7.961 0.039 RESID 59 (L): N 120.600 120.600 121.954 -1.354 RESID 59 (L): HA 4.400 4.400 4.044 0.356 RESID 59 (L): CA 56.100 56.100 57.543 -1.443 RESID 59 (L): CB 43.300 43.300 40.930 2.370 RESID 59 (L): H 7.510 7.510 7.752 -0.242 RESID 60 (E): N 118.700 118.700 119.864 -1.164 RESID 60 (E): H 7.340 7.340 8.048 -0.708 RESID 61 (P): HA 4.410 4.410 4.203 0.207 RESID 61 (P): CA 65.600 65.600 65.600 0.000 RESID 61 (P): CB 30.900 30.900 31.135 -0.235 RESID 62 (Q): N 115.100 115.100 118.613 -3.513 RESID 62 (Q): HA 4.200 4.200 3.888 0.312 RESID 62 (Q): CA 58.100 58.100 59.222 -1.122 RESID 62 (Q): CB 28.500 28.500 28.483 0.017 RESID 62 (Q): H 7.120 7.120 8.075 -0.955 RESID 63 (L): N 120.000 120.000 119.976 0.024 RESID 63 (L): HA 3.990 3.990 4.023 -0.033 RESID 63 (L): CA 57.400 57.400 57.544 -0.144 RESID 63 (L): CB 41.400 41.400 41.675 -0.275 RESID 63 (L): H 8.150 8.150 8.562 -0.412 RESID 64 (E): N 119.000 119.000 119.472 -0.472 RESID 64 (E): HA 3.840 3.840 3.906 -0.066 RESID 64 (E): CA 59.600 59.600 59.988 -0.388 RESID 64 (E): CB 29.400 29.400 29.094 0.306 RESID 64 (E): H 8.280 8.280 8.254 0.026 RESID 65 (K): N 117.000 117.000 121.041 -4.041 RESID 65 (K): HA 4.080 4.080 4.023 0.057 RESID 65 (K): CA 59.100 59.100 59.475 -0.375 RESID 65 (K): CB 32.000 32.000 32.275 -0.275 RESID 65 (K): H 7.170 7.170 7.912 -0.742 RESID 66 (L): N 119.700 119.700 119.052 0.648 RESID 66 (L): HA 4.210 4.210 3.934 0.276 RESID 66 (L): CA 57.900 57.900 57.446 0.454 RESID 66 (L): CB 41.700 41.700 41.582 0.118 RESID 66 (L): H 7.650 7.650 8.097 -0.447 RESID 67 (A): N 120.800 120.800 122.509 -1.709 RESID 67 (A): HA 3.860 3.860 3.928 -0.068 RESID 67 (A): CA 54.700 54.700 55.341 -0.641 RESID 67 (A): CB 18.100 18.100 18.363 -0.263 RESID 67 (A): H 8.470 8.470 8.452 0.018 RESID 68 (Q): N 113.200 113.200 116.825 -3.625 RESID 68 (Q): HA 4.060 4.060 3.951 0.109 RESID 68 (Q): CA 57.700 57.700 58.205 -0.505 RESID 68 (Q): CB 28.900 28.900 28.844 0.056 RESID 68 (Q): H 7.370 7.370 8.224 -0.854 RESID 69 (Q): N 119.500 119.500 117.967 1.533 RESID 69 (Q): HA 4.030 4.030 4.062 -0.032 RESID 69 (Q): CA 57.900 57.900 57.744 0.156 RESID 69 (Q): CB 29.000 29.000 28.755 0.245 RESID 69 (Q): H 7.960 7.960 7.845 0.115 RESID 70 (Y): N 117.200 117.200 116.448 0.752 RESID 70 (Y): HA 4.990 4.990 4.694 0.296 RESID 70 (Y): CB 57.200 57.200 38.004 19.196 RESID 70 (Y): H 7.970 7.970 8.303 -0.333 RESID 71 (T): N 112.100 112.100 116.702 -4.602 RESID 71 (T): HA 4.190 4.190 4.186 0.004 RESID 71 (T): CA 64.800 64.800 65.481 -0.681 RESID 71 (T): CB 69.300 69.300 68.343 0.957 RESID 71 (T): H 7.100 7.100 8.222 -1.122 RESID 72 (E): N 117.400 117.400 119.454 -2.054 RESID 72 (E): HA 4.300 4.300 4.148 0.152 RESID 72 (E): CA 58.200 58.200 58.608 -0.407 RESID 72 (E): CB 30.200 30.200 29.487 0.713 RESID 72 (E): H 8.620 8.620 8.793 -0.173 RESID 73 (N): N 113.100 113.100 113.758 -0.658 RESID 73 (N): HA 5.000 5.000 4.967 0.033 RESID 73 (N): CA 54.100 54.100 53.151 0.949 RESID 73 (N): CB 41.300 41.300 41.792 -0.492 RESID 73 (N): H 8.030 8.030 8.308 -0.278 RESID 74 (V): N 119.300 119.300 120.904 -1.604 RESID 74 (V): HA 5.550 5.550 4.945 0.605 RESID 74 (V): CA 60.000 60.000 60.908 -0.908 RESID 74 (V): CB 35.900 35.900 34.719 1.181 RESID 74 (V): H 7.920 7.920 8.153 -0.233 RESID 75 (K): N 127.500 127.500 125.587 1.913 RESID 75 (K): HA 4.560 4.560 4.728 -0.168 RESID 75 (K): CA 54.200 54.200 54.360 -0.160 RESID 75 (K): CB 36.400 36.400 36.593 -0.193 RESID 75 (K): H 8.690 8.690 8.998 -0.308 RESID 76 (I): N 123.000 123.000 123.108 -0.108 RESID 76 (I): HA 4.600 4.600 5.154 -0.554 RESID 76 (I): CA 60.500 60.500 60.136 0.364 RESID 76 (I): CB 38.600 38.600 40.206 -1.606 RESID 76 (I): H 8.760 8.760 8.296 0.464 RESID 77 (Y): N 124.500 124.500 124.541 -0.041 RESID 77 (Y): HA 5.680 5.680 5.272 0.408 RESID 77 (Y): CA 55.700 55.700 56.290 -0.590 RESID 77 (Y): CB 43.700 43.700 42.750 0.950 RESID 77 (Y): H 9.060 9.060 9.360 -0.300 RESID 80 (N): HA 4.890 4.890 5.173 -0.283 RESID 80 (N): CB 36.900 36.900 39.498 -2.598 RESID 81 (I): HA 4.980 4.980 4.167 0.813 RESID 81 (I): CA 62.600 62.600 60.698 1.902 RESID 82 (E): HA 4.220 4.220 3.978 0.242 RESID 82 (E): CA 58.900 58.900 59.631 -0.731 RESID 82 (E): CB 29.700 29.700 29.245 0.455 RESID 83 (D): N 113.800 113.800 118.254 -4.454 RESID 83 (D): CA 53.800 53.800 55.988 -2.188 RESID 83 (D): CB 42.900 42.900 40.896 2.004 RESID 83 (D): H 6.780 6.780 8.543 -1.763 RESID 84 (N): N 118.400 118.400 117.519 0.881 RESID 84 (N): HA 5.030 5.030 5.046 -0.016 RESID 84 (N): CA 53.800 53.800 52.512 1.288 RESID 84 (N): CB 41.700 41.700 38.843 2.857 RESID 84 (N): H 7.590 7.590 7.783 -0.193 RESID 85 (Q): N 122.200 122.200 118.405 3.795 RESID 85 (Q): HA 4.730 4.730 4.219 0.511 RESID 85 (Q): CA 56.300 56.300 56.837 -0.537 RESID 85 (Q): CB 30.800 30.800 28.396 2.404 RESID 85 (Q): H 9.040 9.040 7.382 1.658 RESID 86 (D): N 126.100 126.100 121.899 4.201 RESID 86 (D): HA 4.410 4.410 4.374 0.036 RESID 86 (D): CA 58.800 58.800 57.618 1.182 RESID 86 (D): CB 40.200 40.200 40.457 -0.257 RESID 86 (D): H 10.270 10.270 8.366 1.904 RESID 87 (V): N 123.900 123.900 119.484 4.416 RESID 87 (V): HA 3.500 3.500 3.600 -0.100 RESID 87 (V): CA 66.700 66.700 66.858 -0.158 RESID 87 (V): CB 30.600 30.600 31.318 -0.718 RESID 87 (V): H 8.130 8.130 7.661 0.469 RESID 88 (A): N 121.700 121.700 122.601 -0.901 RESID 88 (A): HA 3.520 3.520 4.036 -0.516 RESID 88 (A): CA 55.000 55.000 55.590 -0.590 RESID 88 (A): CB 17.400 17.400 18.237 -0.837 RESID 88 (A): H 9.240 9.240 8.095 1.145 RESID 89 (T): N 113.300 113.300 114.751 -1.451 RESID 89 (T): HA 3.960 3.960 3.936 0.024 RESID 89 (T): CA 66.500 66.500 66.089 0.411 RESID 89 (T): CB 68.600 68.600 68.642 -0.042 RESID 89 (T): H 8.010 8.010 7.661 0.349 RESID 90 (Q): N 123.700 123.700 120.942 2.758 RESID 90 (Q): HA 3.850 3.850 4.075 -0.225 RESID 90 (Q): CA 59.000 59.000 57.853 1.147 RESID 90 (Q): CB 28.100 28.100 28.470 -0.370 RESID 90 (Q): H 8.210 8.210 8.086 0.124 RESID 91 (Y): N 112.700 112.700 117.066 -4.366 RESID 91 (Y): HA 4.440 4.440 4.339 0.101 RESID 91 (Y): CA 59.100 59.100 58.913 0.187 RESID 91 (Y): CB 38.600 38.600 38.909 -0.309 RESID 91 (Y): H 7.780 7.780 8.220 -0.440 RESID 92 (G): N 110.000 110.000 108.283 1.717 RESID 92 (G): CA 47.200 47.200 45.124 2.076 RESID 92 (G): H 7.660 7.660 7.936 -0.276 RESID 93 (V): N 121.400 121.400 120.014 1.386 RESID 93 (V): HA 3.880 3.880 3.907 -0.027 RESID 93 (V): CA 63.000 63.000 62.375 0.625 RESID 93 (V): CB 30.600 30.600 29.754 0.846 RESID 93 (V): H 8.570 8.570 8.172 0.398 RESID 94 (S): N 122.700 122.700 124.175 -1.475 RESID 94 (S): HA 4.510 4.510 4.419 0.091 RESID 94 (S): CA 57.700 57.700 59.402 -1.702 RESID 94 (S): CB 64.300 64.300 63.758 0.542 RESID 94 (S): H 8.460 8.460 8.375 0.085 RESID 95 (A): N 125.000 125.000 124.048 0.952 RESID 95 (A): HA 4.650 4.650 4.337 0.313 RESID 95 (A): CA 51.500 51.500 52.061 -0.561 RESID 95 (A): CB 21.300 21.300 19.724 1.577 RESID 95 (A): H 7.870 7.870 8.043 -0.173 RESID 96 (I): N 113.200 113.200 120.442 -7.242 RESID 96 (I): H 8.420 8.420 8.601 -0.181 RESID 98 (T): HA 5.180 5.180 4.821 0.359 RESID 98 (T): CA 63.600 63.600 62.014 1.586 RESID 98 (T): CB 73.400 73.400 71.508 1.892 RESID 99 (I): N 126.500 126.500 125.522 0.978 RESID 99 (I): HA 5.600 5.600 5.154 0.446 RESID 99 (I): CA 58.500 58.500 59.823 -1.323 RESID 99 (I): CB 40.100 40.100 39.542 0.558 RESID 99 (I): H 9.300 9.300 9.072 0.228 RESID 100 (L): N 125.700 125.700 128.365 -2.665 RESID 100 (L): HA 5.140 5.140 4.535 0.605 RESID 100 (L): CA 53.200 53.200 54.260 -1.060 RESID 100 (L): CB 46.000 46.000 42.475 3.525 RESID 100 (L): H 9.100 9.100 9.164 -0.064 RESID 101 (M): N 117.800 117.800 121.872 -4.072 RESID 101 (M): HA 5.870 5.870 5.154 0.716 RESID 101 (M): CA 54.500 54.500 55.326 -0.826 RESID 101 (M): CB 34.200 34.200 34.386 -0.187 RESID 101 (M): H 8.110 8.110 8.269 -0.159 RESID 102 (F): N 123.300 123.300 117.854 5.446 RESID 102 (F): HA 5.580 5.580 4.997 0.583 RESID 102 (F): CA 56.100 56.100 57.068 -0.968 RESID 102 (F): CB 45.000 45.000 44.112 0.888 RESID 102 (F): H 9.970 9.970 9.064 0.906 RESID 103 (K): N 117.000 117.000 120.684 -3.684 RESID 103 (K): HA 4.590 4.590 5.063 -0.473 RESID 103 (K): CA 57.600 57.600 55.748 1.853 RESID 103 (K): CB 36.900 36.900 34.985 1.915 RESID 103 (K): H 8.640 8.640 8.971 -0.331 RESID 104 (N): N 130.400 130.400 126.441 3.959 RESID 104 (N): CA 54.300 54.300 54.316 -0.017 RESID 104 (N): CB 37.100 37.100 37.360 -0.260 RESID 104 (N): H 10.180 10.180 9.048 1.132 RESID 105 (G): N 103.900 103.900 102.932 0.968 RESID 105 (G): CA 46.100 46.100 45.190 0.910 RESID 105 (G): H 9.840 9.840 7.953 1.887 RESID 106 (K): N 120.300 120.300 121.753 -1.453 RESID 106 (K): HA 4.730 4.730 4.550 0.180 RESID 106 (K): CA 54.500 54.500 55.473 -0.973 RESID 106 (K): CB 34.400 34.400 33.815 0.585 RESID 106 (K): H 7.840 7.840 8.032 -0.192 RESID 107 (K): N 124.800 124.800 122.912 1.888 RESID 107 (K): HA 3.620 3.620 4.312 -0.692 RESID 107 (K): CA 56.600 56.600 57.291 -0.691 RESID 107 (K): CB 31.600 31.600 32.594 -0.994 RESID 107 (K): H 8.870 8.870 8.542 0.328 RESID 108 (L): N 128.900 128.900 120.491 8.409 RESID 108 (L): HA 4.440 4.440 4.522 -0.082 RESID 108 (L): CA 55.300 55.300 53.145 2.155 RESID 108 (L): CB 44.200 44.200 45.122 -0.922 RESID 108 (L): H 9.300 9.300 8.337 0.963 RESID 109 (S): N 109.000 109.000 116.066 -7.066 RESID 109 (S): HA 4.550 4.550 4.433 0.117 RESID 109 (S): CA 57.200 57.200 58.870 -1.671 RESID 109 (S): CB 64.500 64.500 64.190 0.310 RESID 109 (S): H 7.260 7.260 8.285 -1.025 RESID 110 (Q): N 120.300 120.300 120.090 0.210 RESID 110 (Q): HA 5.220 5.220 4.879 0.341 RESID 110 (Q): CA 54.500 54.500 54.525 -0.025 RESID 110 (Q): CB 31.900 31.900 31.614 0.286 RESID 110 (Q): H 8.250 8.250 8.294 -0.044 RESID 111 (V): N 124.000 124.000 128.722 -4.722 RESID 111 (V): HA 4.340 4.340 4.231 0.109 RESID 111 (V): CA 61.800 61.800 61.707 0.093 RESID 111 (V): CB 34.700 34.700 32.497 2.203 RESID 111 (V): H 9.260 9.260 9.095 0.165 RESID 112 (I): N 129.700 129.700 129.563 0.137 RESID 112 (I): CA 61.300 61.300 60.860 0.440 RESID 112 (I): CB 38.900 38.900 37.430 1.470 RESID 112 (I): H 8.990 8.990 8.558 0.432 RESID 113 (G): N 115.300 115.300 114.472 0.828 RESID 113 (G): CA 43.800 43.800 44.474 -0.674 RESID 113 (G): H 8.420 8.420 7.911 0.509 RESID 114 (A): N 120.400 120.400 124.292 -3.892 RESID 114 (A): HA 4.380 4.380 4.101 0.279 RESID 114 (A): CA 50.600 50.600 52.606 -2.006 RESID 114 (A): CB 18.600 18.600 18.763 -0.163 RESID 114 (A): H 8.400 8.400 8.648 -0.248 RESID 115 (D): N 120.700 120.700 123.973 -3.273 RESID 115 (D): HA 4.770 4.770 5.018 -0.248 RESID 115 (D): CA 52.500 52.500 53.163 -0.663 RESID 115 (D): CB 40.700 40.700 43.742 -3.042 RESID 115 (D): H 7.600 7.600 8.095 -0.495 RESID 116 (I): N 125.900 125.900 126.802 -0.902 RESID 116 (I): HA 4.020 4.020 3.713 0.307 RESID 116 (I): CA 60.900 60.900 63.822 -2.922 RESID 116 (I): CB 38.500 38.500 37.855 0.645 RESID 116 (I): H 8.560 8.560 8.779 -0.219 RESID 117 (S): N 117.900 117.900 116.254 1.646 RESID 117 (S): HA 4.190 4.190 4.088 0.102 RESID 117 (S): CA 61.800 61.800 62.093 -0.293 RESID 117 (S): CB 62.000 62.000 62.718 -0.717 RESID 117 (S): H 8.330 8.330 8.277 0.053 RESID 118 (K): N 123.300 123.300 122.129 1.171 RESID 118 (K): HA 4.220 4.220 4.092 0.128 RESID 118 (K): CA 57.900 57.900 58.451 -0.551 RESID 118 (K): CB 32.400 32.400 31.751 0.649 RESID 118 (K): H 7.500 7.500 8.099 -0.599 RESID 119 (I): N 119.000 119.000 120.377 -1.377 RESID 119 (I): HA 3.440 3.440 3.671 -0.231 RESID 119 (I): CA 66.300 66.300 66.019 0.281 RESID 119 (I): CB 37.800 37.800 38.031 -0.231 RESID 119 (I): H 7.620 7.620 8.109 -0.489 RESID 120 (I): N 118.800 118.800 120.348 -1.548 RESID 120 (I): HA 3.440 3.440 3.645 -0.205 RESID 120 (I): CA 66.300 66.300 64.792 1.508 RESID 120 (I): CB 38.300 38.300 37.860 0.440 RESID 120 (I): H 8.400 8.400 8.548 -0.148 RESID 121 (S): N 113.900 113.900 116.674 -2.774 RESID 121 (S): HA 4.190 4.190 4.070 0.120 RESID 121 (S): CA 62.100 62.100 62.432 -0.332 RESID 121 (S): CB 62.500 62.500 62.546 -0.046 RESID 121 (S): H 7.930 7.930 8.228 -0.298 RESID 122 (E): N 119.400 119.400 120.914 -1.514 RESID 122 (E): HA 4.150 4.150 4.078 0.072 RESID 122 (E): CA 58.600 58.600 58.264 0.336 RESID 122 (E): CB 29.100 29.100 29.148 -0.048 RESID 122 (E): H 8.000 8.000 7.935 0.065 RESID 123 (I): N 121.600 121.600 121.306 0.294 RESID 123 (I): HA 3.380 3.380 3.465 -0.085 RESID 123 (I): CA 66.100 66.100 65.591 0.509 RESID 123 (I): CB 37.800 37.800 37.416 0.384 RESID 123 (I): H 8.350 8.350 8.559 -0.209 RESID 124 (N): N 116.000 116.000 117.570 -1.570 RESID 124 (N): HA 4.330 4.330 4.202 0.128 RESID 124 (N): CA 56.000 56.000 55.998 0.002 RESID 124 (N): CB 37.700 37.700 37.617 0.083 RESID 124 (N): H 8.240 8.240 8.483 -0.243 RESID 125 (N): N 115.400 115.400 118.721 -3.321 RESID 125 (N): HA 4.640 4.640 4.486 0.154 RESID 125 (N): CA 54.400 54.400 55.560 -1.160 RESID 125 (N): CB 39.200 39.200 38.565 0.635 RESID 125 (N): H 7.950 7.950 8.241 -0.291 RESID 126 (N): N 115.400 115.400 116.109 -0.709 RESID 126 (N): HA 5.030 5.030 4.672 0.358 RESID 126 (N): CA 54.300 54.300 55.328 -1.028 RESID 126 (N): CB 42.300 42.300 39.938 2.362 RESID 126 (N): H 7.710 7.710 7.965 -0.255 RESID 127 (I): N 117.300 117.300 119.179 -1.879 RESID 127 (I): HA 4.320 4.320 3.929 0.391 RESID 127 (I): CA 62.300 62.300 64.075 -1.775 RESID 127 (I): CB 39.300 39.300 38.456 0.844 RESID 127 (I): H 7.520 7.520 8.199 -0.679 N HA C CA CB H RESID 11 (T): 1.433 ----- ----- 0.564 -0.708 0.499 RESID 12 (L): -1.429 ----- ----- 0.664 -0.290 -0.107 RESID 13 (E): -1.703 -0.229 ----- 2.418 -1.224 0.412 RESID 14 (A): 0.651 0.118 ----- ----- 1.540 -0.010 RESID 15 (Q): -2.700 ----- ----- 0.852 ----- 0.446 RESID 16 (T): -5.195 ----- ----- -0.974 3.329 -0.173 RESID 17 (Q): -0.325 ----- ----- 0.228 -0.435 0.448 RESID 18 (G): -3.067 ----- ----- -0.304 ----- -0.229 RESID 19 (P): ----- -0.187 ----- 0.921 -0.512 ----- RESID 20 (G): 3.336 ----- ----- 0.726 ----- 0.335 RESID 21 (S): -1.949 0.229 ----- -0.929 1.790 -0.172 RESID 22 (M): 2.693 0.285 ----- -0.893 -0.283 1.618 RESID 23 (I): 3.253 -0.069 ----- 1.076 2.889 0.640 RESID 24 (E): 2.392 0.267 ----- 0.272 0.338 -0.091 RESID 25 (Q): 2.844 -0.223 ----- 1.048 0.103 0.353 RESID 26 (I): 2.368 -0.226 ----- 0.118 0.479 -0.230 RESID 27 (G): 0.872 ----- ----- -0.590 ----- 0.326 RESID 28 (D): -0.672 0.165 ----- -0.810 1.258 -0.673 RESID 29 (S): -1.471 0.048 ----- -0.117 -0.349 0.544 RESID 30 (E): -2.463 0.336 ----- -1.773 2.863 -0.802 RESID 31 (F): -0.582 -0.299 ----- 0.999 1.842 -0.483 RESID 32 (D): 0.460 0.677 ----- -1.504 -0.085 0.609 RESID 33 (N): -1.276 -0.137 ----- 0.335 0.984 0.554 RESID 34 (K): -4.937 0.028 ----- -1.480 1.437 -0.350 RESID 35 (V): -2.129 0.378 ----- -1.238 0.956 -0.199 RESID 36 (T): -2.394 -0.466 ----- -0.277 -0.477 -1.079 RESID 37 (S): -3.580 0.066 ----- 1.317 0.704 0.089 RESID 38 (C): -0.832 -0.311 ----- 1.367 1.923 -0.852 RESID 39 (N): -0.106 0.884 ----- -3.226 0.484 0.050 RESID 40 (D): -1.429 -0.118 ----- -0.542 -0.200 -0.300 RESID 41 (N): -2.713 -0.205 ----- -0.299 -0.002 1.062 RESID 42 (I): 2.568 0.017 ----- -0.699 -0.108 0.436 RESID 43 (L): -1.749 ----- ----- 0.319 -0.210 -0.601 RESID 44 (I): 0.454 0.183 ----- 1.102 2.510 0.598 RESID 45 (L): -0.229 0.507 ----- -0.232 1.794 0.212 RESID 46 (V): -5.406 -0.266 ----- -0.116 0.636 0.233 RESID 47 (D): -3.191 0.066 ----- -1.719 -3.456 0.372 RESID 48 (F): -6.971 ----- ----- ----- ----- -0.313 RESID 55 (P): ----- 0.095 ----- -0.285 0.782 ----- RESID 56 (C): -5.763 ----- ----- 1.877 8.724 0.504 RESID 57 (R): 0.374 ----- ----- -0.496 -0.667 -0.093 RESID 58 (S): -1.600 -0.063 ----- 0.122 0.155 0.039 RESID 59 (L): -1.354 0.356 ----- -1.443 2.370 -0.242 RESID 60 (E): -1.164 ----- ----- ----- ----- -0.708 RESID 61 (P): ----- 0.207 ----- 0.000 -0.235 ----- RESID 62 (Q): -3.513 0.312 ----- -1.122 0.017 -0.955 RESID 63 (L): 0.024 -0.033 ----- -0.144 -0.275 -0.412 RESID 64 (E): -0.472 -0.066 ----- -0.388 0.306 0.026 RESID 65 (K): -4.041 0.057 ----- -0.375 -0.275 -0.742 RESID 66 (L): 0.648 0.276 ----- 0.454 0.118 -0.447 RESID 67 (A): -1.709 -0.068 ----- -0.641 -0.263 0.018 RESID 68 (Q): -3.625 0.109 ----- -0.505 0.056 -0.854 RESID 69 (Q): 1.533 -0.032 ----- 0.156 0.245 0.115 RESID 70 (Y): 0.752 0.296 ----- ----- 19.196 -0.333 RESID 71 (T): -4.602 0.004 ----- -0.681 0.957 -1.122 RESID 72 (E): -2.054 0.152 ----- -0.407 0.713 -0.173 RESID 73 (N): -0.658 0.033 ----- 0.949 -0.492 -0.278 RESID 74 (V): -1.604 0.605 ----- -0.908 1.181 -0.233 RESID 75 (K): 1.913 -0.168 ----- -0.160 -0.193 -0.308 RESID 76 (I): -0.108 -0.554 ----- 0.364 -1.606 0.464 RESID 77 (Y): -0.041 0.408 ----- -0.590 0.950 -0.300 RESID 80 (N): ----- -0.283 ----- ----- -2.598 ----- RESID 81 (I): ----- 0.813 ----- 1.902 ----- ----- RESID 82 (E): ----- 0.242 ----- -0.731 0.455 ----- RESID 83 (D): -4.454 ----- ----- -2.188 2.004 -1.763 RESID 84 (N): 0.881 -0.016 ----- 1.288 2.857 -0.193 RESID 85 (Q): 3.795 0.511 ----- -0.537 2.404 1.658 RESID 86 (D): 4.201 0.036 ----- 1.182 -0.257 1.904 RESID 87 (V): 4.416 -0.100 ----- -0.158 -0.718 0.469 RESID 88 (A): -0.901 -0.516 ----- -0.590 -0.837 1.145 RESID 89 (T): -1.451 0.024 ----- 0.411 -0.042 0.349 RESID 90 (Q): 2.758 -0.225 ----- 1.147 -0.370 0.124 RESID 91 (Y): -4.366 0.101 ----- 0.187 -0.309 -0.440 RESID 92 (G): 1.717 ----- ----- 2.076 ----- -0.276 RESID 93 (V): 1.386 -0.027 ----- 0.625 0.846 0.398 RESID 94 (S): -1.475 0.091 ----- -1.702 0.542 0.085 RESID 95 (A): 0.952 0.313 ----- -0.561 1.577 -0.173 RESID 96 (I): -7.242 ----- ----- ----- ----- -0.181 RESID 98 (T): ----- 0.359 ----- 1.586 1.892 ----- RESID 99 (I): 0.978 0.446 ----- -1.323 0.558 0.228 RESID 100 (L): -2.665 0.605 ----- -1.060 3.525 -0.064 RESID 101 (M): -4.072 0.716 ----- -0.826 -0.187 -0.159 RESID 102 (F): 5.446 0.583 ----- -0.968 0.888 0.906 RESID 103 (K): -3.684 -0.473 ----- 1.853 1.915 -0.331 RESID 104 (N): 3.959 ----- ----- -0.017 -0.260 1.132 RESID 105 (G): 0.968 ----- ----- 0.910 ----- 1.887 RESID 106 (K): -1.453 0.180 ----- -0.973 0.585 -0.192 RESID 107 (K): 1.888 -0.692 ----- -0.691 -0.994 0.328 RESID 108 (L): 8.409 -0.082 ----- 2.155 -0.922 0.963 RESID 109 (S): -7.066 0.117 ----- -1.671 0.310 -1.025 RESID 110 (Q): 0.210 0.341 ----- -0.025 0.286 -0.044 RESID 111 (V): -4.722 0.109 ----- 0.093 2.203 0.165 RESID 112 (I): 0.137 ----- ----- 0.440 1.470 0.432 RESID 113 (G): 0.828 ----- ----- -0.674 ----- 0.509 RESID 114 (A): -3.892 0.279 ----- -2.006 -0.163 -0.248 RESID 115 (D): -3.273 -0.248 ----- -0.663 -3.042 -0.495 RESID 116 (I): -0.902 0.307 ----- -2.922 0.645 -0.219 RESID 117 (S): 1.646 0.102 ----- -0.293 -0.717 0.053 RESID 118 (K): 1.171 0.128 ----- -0.551 0.649 -0.599 RESID 119 (I): -1.377 -0.231 ----- 0.281 -0.231 -0.489 RESID 120 (I): -1.548 -0.205 ----- 1.508 0.440 -0.148 RESID 121 (S): -2.774 0.120 ----- -0.332 -0.046 -0.298 RESID 122 (E): -1.514 0.072 ----- 0.336 -0.048 0.065 RESID 123 (I): 0.294 -0.085 ----- 0.509 0.384 -0.209 RESID 124 (N): -1.570 0.128 ----- 0.002 0.083 -0.243 RESID 125 (N): -3.321 0.154 ----- -1.160 0.635 -0.291 RESID 126 (N): -0.709 0.358 ----- -1.028 2.362 -0.255 RESID 127 (I): -1.879 0.391 ----- -1.775 0.844 -0.679 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 102 Average Difference: 0.819 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 100 Average Difference: -0.106 +/- 0.318 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: 1.082 ppm Count: 103 Average Difference: 0.147 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 2.504 ppm Count: 97 Average Difference: -0.721 +/- 2.410 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 102 Average Difference: -0.007 +/- 0.617 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 113.565 -3.765 RESID 10 (G): CA 45.100 45.100 45.681 -0.581 RESID 10 (G): H 8.490 8.490 8.561 -0.071 RESID 11 (T): N 113.600 113.600 114.488 -0.888 RESID 11 (T): CA 62.100 62.100 62.339 -0.239 RESID 11 (T): CB 69.900 69.900 68.326 1.574 RESID 11 (T): H 8.100 8.100 7.694 0.406 RESID 12 (L): N 124.000 124.000 127.104 -3.104 RESID 12 (L): CA 55.300 55.300 55.413 -0.113 RESID 12 (L): CB 42.200 42.200 43.716 -1.516 RESID 12 (L): H 8.390 8.390 8.604 -0.214 RESID 13 (E): N 121.400 121.400 125.209 -3.809 RESID 13 (E): HA 4.220 4.220 5.200 -0.980 RESID 13 (E): CA 56.900 56.900 55.347 1.553 RESID 13 (E): CB 29.900 29.900 32.858 -2.958 RESID 13 (E): H 8.440 8.440 8.647 -0.207 RESID 14 (A): N 124.200 124.200 122.259 1.941 RESID 14 (A): HA 4.300 4.300 4.951 -0.651 RESID 14 (A): CB 19.100 19.100 21.316 -2.216 RESID 14 (A): H 8.290 8.290 8.500 -0.210 RESID 15 (Q): N 119.000 119.000 119.738 -0.738 RESID 15 (Q): CA 55.800 55.800 55.727 0.073 RESID 15 (Q): H 8.380 8.380 8.998 -0.618 RESID 16 (T): N 114.800 114.800 115.585 -0.785 RESID 16 (T): CA 62.000 62.000 61.731 0.269 RESID 16 (T): CB 69.900 69.900 70.064 -0.164 RESID 16 (T): H 8.190 8.190 8.767 -0.577 RESID 17 (Q): N 122.300 122.300 120.172 2.128 RESID 17 (Q): CA 55.700 55.700 54.643 1.057 RESID 17 (Q): CB 29.200 29.200 30.301 -1.101 RESID 17 (Q): H 8.450 8.450 8.335 0.115 RESID 18 (G): N 110.500 110.500 108.094 2.406 RESID 18 (G): CA 44.500 44.500 43.731 0.769 RESID 18 (G): H 8.370 8.370 8.499 -0.129 RESID 19 (P): HA 4.440 4.440 4.442 -0.002 RESID 19 (P): CA 63.400 63.400 63.209 0.191 RESID 19 (P): CB 32.100 32.100 32.001 0.099 RESID 20 (G): N 109.800 109.800 109.240 0.560 RESID 20 (G): CA 45.000 45.000 44.682 0.318 RESID 20 (G): H 8.620 8.620 8.338 0.282 RESID 21 (S): N 114.600 114.600 118.084 -3.484 RESID 21 (S): HA 4.510 4.510 4.563 -0.053 RESID 21 (S): CA 57.400 57.400 57.559 -0.159 RESID 21 (S): CB 64.000 64.000 64.563 -0.563 RESID 21 (S): H 8.100 8.100 8.153 -0.053 RESID 22 (M): N 124.500 124.500 118.102 6.398 RESID 22 (M): HA 4.470 4.470 4.527 -0.057 RESID 22 (M): CA 55.800 55.800 54.571 1.230 RESID 22 (M): CB 32.600 32.600 33.202 -0.602 RESID 22 (M): H 9.480 9.480 8.851 0.629 RESID 23 (I): N 122.400 122.400 121.215 1.185 RESID 23 (I): HA 4.020 4.020 3.998 0.022 RESID 23 (I): CA 60.500 60.500 59.621 0.879 RESID 23 (I): CB 37.600 37.600 35.134 2.466 RESID 23 (I): H 8.510 8.510 8.160 0.350 RESID 24 (E): N 129.200 129.200 129.271 -0.071 RESID 24 (E): HA 4.370 4.370 4.197 0.173 RESID 24 (E): CA 56.300 56.300 55.756 0.544 RESID 24 (E): CB 31.500 31.500 30.368 1.132 RESID 24 (E): H 8.180 8.180 8.163 0.017 RESID 25 (Q): N 124.600 124.600 126.423 -1.823 RESID 25 (Q): HA 5.120 5.120 4.740 0.380 RESID 25 (Q): CA 55.400 55.400 56.116 -0.716 RESID 25 (Q): CB 30.500 30.500 29.803 0.697 RESID 25 (Q): H 8.820 8.820 8.587 0.233 RESID 26 (I): N 118.700 118.700 120.446 -1.746 RESID 26 (I): HA 4.820 4.820 4.820 0.000 RESID 26 (I): CA 59.400 59.400 59.067 0.333 RESID 26 (I): CB 42.900 42.900 42.202 0.699 RESID 26 (I): H 8.810 8.810 9.062 -0.252 RESID 27 (G): N 107.400 107.400 106.433 0.967 RESID 27 (G): CA 43.200 43.200 43.652 -0.452 RESID 27 (G): H 8.200 8.200 7.891 0.309 RESID 28 (D): N 119.000 119.000 119.299 -0.299 RESID 28 (D): HA 4.420 4.420 4.269 0.151 RESID 28 (D): CA 57.900 57.900 58.011 -0.111 RESID 28 (D): CB 42.200 42.200 41.145 1.055 RESID 28 (D): H 8.130 8.130 8.040 0.090 RESID 29 (S): N 112.100 112.100 112.931 -0.831 RESID 29 (S): HA 4.320 4.320 4.268 0.052 RESID 29 (S): CA 60.800 60.800 60.571 0.229 RESID 29 (S): CB 62.700 62.700 62.912 -0.212 RESID 29 (S): H 8.750 8.750 8.172 0.578 RESID 30 (E): N 119.000 119.000 120.806 -1.806 RESID 30 (E): HA 4.590 4.590 4.186 0.404 RESID 30 (E): CA 56.300 56.300 58.295 -1.996 RESID 30 (E): CB 31.700 31.700 28.906 2.794 RESID 30 (E): H 7.660 7.660 7.713 -0.053 RESID 31 (F): N 121.100 121.100 121.163 -0.063 RESID 31 (F): HA 3.580 3.580 3.914 -0.334 RESID 31 (F): CA 63.200 63.200 62.156 1.044 RESID 31 (F): CB 40.800 40.800 38.940 1.860 RESID 31 (F): H 7.510 7.510 7.816 -0.306 RESID 32 (D): N 118.500 118.500 117.953 0.547 RESID 32 (D): HA 4.650 4.650 4.004 0.646 RESID 32 (D): CA 56.700 56.700 57.914 -1.214 RESID 32 (D): CB 40.300 40.300 40.383 -0.083 RESID 32 (D): H 8.890 8.890 8.476 0.414 RESID 33 (N): N 117.100 117.100 118.862 -1.762 RESID 33 (N): HA 4.200 4.200 4.324 -0.124 RESID 33 (N): CA 56.100 56.100 56.105 -0.005 RESID 33 (N): CB 39.100 39.100 38.344 0.756 RESID 33 (N): H 8.330 8.330 7.754 0.576 RESID 34 (K): N 112.900 112.900 119.262 -6.362 RESID 34 (K): HA 4.020 4.020 3.909 0.111 RESID 34 (K): CA 56.400 56.400 58.451 -2.051 RESID 34 (K): CB 33.100 33.100 31.766 1.334 RESID 34 (K): H 7.740 7.740 7.824 -0.084 RESID 35 (V): N 114.600 114.600 117.323 -2.723 RESID 35 (V): HA 4.060 4.060 3.480 0.580 RESID 35 (V): CA 63.800 63.800 65.649 -1.849 RESID 35 (V): CB 32.400 32.400 31.156 1.244 RESID 35 (V): H 7.690 7.690 7.919 -0.229 RESID 36 (T): N 110.000 110.000 111.722 -1.722 RESID 36 (T): HA 3.720 3.720 4.077 -0.357 RESID 36 (T): CA 65.300 65.300 64.757 0.543 RESID 36 (T): CB 68.200 68.200 68.856 -0.656 RESID 36 (T): H 7.030 7.030 8.226 -1.196 RESID 37 (S): N 113.600 113.600 118.477 -4.877 RESID 37 (S): HA 4.470 4.470 4.270 0.200 RESID 37 (S): CA 58.800 58.800 59.182 -0.382 RESID 37 (S): CB 63.400 63.400 62.874 0.526 RESID 37 (S): H 8.350 8.350 8.089 0.261 RESID 38 (C): N 120.000 120.000 121.022 -1.022 RESID 38 (C): HA 4.080 4.080 4.265 -0.185 RESID 38 (C): CA 59.800 59.800 58.158 1.641 RESID 38 (C): CB 27.900 27.900 27.539 0.361 RESID 38 (C): H 6.810 6.810 7.418 -0.608 RESID 39 (N): N 124.300 124.300 124.491 -0.191 RESID 39 (N): HA 5.110 5.110 4.474 0.636 RESID 39 (N): CA 52.500 52.500 55.722 -3.222 RESID 39 (N): CB 38.600 38.600 38.858 -0.258 RESID 39 (N): H 8.750 8.750 8.557 0.193 RESID 40 (D): N 119.000 119.000 116.911 2.089 RESID 40 (D): HA 4.590 4.590 4.664 -0.074 RESID 40 (D): CA 53.400 53.400 53.836 -0.436 RESID 40 (D): CB 42.100 42.100 42.496 -0.396 RESID 40 (D): H 7.720 7.720 7.773 -0.053 RESID 41 (N): N 115.300 115.300 118.493 -3.193 RESID 41 (N): HA 4.180 4.180 4.347 -0.167 RESID 41 (N): CA 54.400 54.400 54.831 -0.431 RESID 41 (N): CB 37.900 37.900 37.947 -0.047 RESID 41 (N): H 9.750 9.750 8.951 0.799 RESID 42 (I): N 120.800 120.800 119.980 0.820 RESID 42 (I): HA 4.020 4.020 4.218 -0.198 RESID 42 (I): CA 59.500 59.500 59.928 -0.428 RESID 42 (I): CB 37.500 37.500 35.692 1.808 RESID 42 (I): H 7.860 7.860 7.821 0.039 RESID 43 (L): N 128.500 128.500 130.228 -1.728 RESID 43 (L): CA 54.600 54.600 54.590 0.010 RESID 43 (L): CB 42.500 42.500 42.559 -0.060 RESID 43 (L): H 8.140 8.140 8.957 -0.817 RESID 44 (I): N 128.800 128.800 127.355 1.445 RESID 44 (I): HA 5.050 5.050 4.976 0.074 RESID 44 (I): CA 60.000 60.000 60.315 -0.315 RESID 44 (I): CB 40.100 40.100 39.183 0.917 RESID 44 (I): H 9.650 9.650 9.284 0.366 RESID 45 (L): N 129.500 129.500 129.917 -0.417 RESID 45 (L): HA 5.280 5.280 4.885 0.395 RESID 45 (L): CA 54.100 54.100 54.253 -0.153 RESID 45 (L): CB 45.000 45.000 42.221 2.779 RESID 45 (L): H 9.390 9.390 9.062 0.328 RESID 46 (V): N 120.100 120.100 126.291 -6.191 RESID 46 (V): HA 4.600 4.600 4.601 -0.001 RESID 46 (V): CA 61.300 61.300 61.960 -0.660 RESID 46 (V): CB 33.600 33.600 32.461 1.139 RESID 46 (V): H 9.450 9.450 9.348 0.102 RESID 47 (D): N 125.600 125.600 128.046 -2.446 RESID 47 (D): HA 5.170 5.170 5.237 -0.067 RESID 47 (D): CA 52.000 52.000 52.849 -0.849 RESID 47 (D): CB 38.600 38.600 43.548 -4.948 RESID 47 (D): H 9.280 9.280 8.872 0.408 RESID 48 (F): N 118.100 118.100 124.570 -6.470 RESID 48 (F): H 8.750 8.750 8.292 0.458 RESID 55 (P): HA 4.500 4.500 4.435 0.065 RESID 55 (P): CA 64.800 64.800 64.489 0.311 RESID 55 (P): CB 32.300 32.300 31.214 1.086 RESID 56 (C): N 110.000 110.000 116.617 -6.617 RESID 56 (C): CA 64.600 64.600 61.213 3.387 RESID 56 (C): CB 34.700 34.700 25.898 8.803 RESID 56 (C): H 8.250 8.250 7.438 0.812 RESID 57 (R): N 120.300 120.300 121.526 -1.226 RESID 57 (R): CA 58.900 58.900 58.596 0.304 RESID 57 (R): CB 29.600 29.600 29.365 0.235 RESID 57 (R): H 7.990 7.990 7.685 0.305 RESID 58 (S): N 113.600 113.600 113.700 -0.100 RESID 58 (S): HA 4.330 4.330 4.309 0.021 RESID 58 (S): CA 60.700 60.700 60.883 -0.183 RESID 58 (S): CB 62.800 62.800 63.323 -0.523 RESID 58 (S): H 8.000 8.000 7.691 0.309 RESID 59 (L): N 120.600 120.600 122.454 -1.854 RESID 59 (L): HA 4.400 4.400 3.958 0.442 RESID 59 (L): CA 56.100 56.100 57.994 -1.894 RESID 59 (L): CB 43.300 43.300 41.157 2.143 RESID 59 (L): H 7.510 7.510 7.482 0.028 RESID 60 (E): N 118.700 118.700 118.443 0.257 RESID 60 (E): H 7.340 7.340 8.587 -1.247 RESID 61 (P): HA 4.410 4.410 4.249 0.161 RESID 61 (P): CA 65.600 65.600 65.791 -0.191 RESID 61 (P): CB 30.900 30.900 31.177 -0.277 RESID 62 (Q): N 115.100 115.100 118.541 -3.441 RESID 62 (Q): HA 4.200 4.200 3.993 0.207 RESID 62 (Q): CA 58.100 58.100 59.286 -1.186 RESID 62 (Q): CB 28.500 28.500 28.433 0.067 RESID 62 (Q): H 7.120 7.120 8.129 -1.009 RESID 63 (L): N 120.000 120.000 120.418 -0.418 RESID 63 (L): HA 3.990 3.990 3.971 0.019 RESID 63 (L): CA 57.400 57.400 57.855 -0.455 RESID 63 (L): CB 41.400 41.400 41.544 -0.144 RESID 63 (L): H 8.150 8.150 8.615 -0.465 RESID 64 (E): N 119.000 119.000 119.355 -0.355 RESID 64 (E): HA 3.840 3.840 3.936 -0.096 RESID 64 (E): CA 59.600 59.600 59.851 -0.251 RESID 64 (E): CB 29.400 29.400 29.165 0.235 RESID 64 (E): H 8.280 8.280 8.194 0.086 RESID 65 (K): N 117.000 117.000 121.200 -4.200 RESID 65 (K): HA 4.080 4.080 4.084 -0.004 RESID 65 (K): CA 59.100 59.100 58.873 0.226 RESID 65 (K): CB 32.000 32.000 32.079 -0.079 RESID 65 (K): H 7.170 7.170 8.116 -0.946 RESID 66 (L): N 119.700 119.700 118.759 0.941 RESID 66 (L): HA 4.210 4.210 4.037 0.173 RESID 66 (L): CA 57.900 57.900 57.541 0.359 RESID 66 (L): CB 41.700 41.700 41.566 0.134 RESID 66 (L): H 7.650 7.650 8.259 -0.609 RESID 67 (A): N 120.800 120.800 122.896 -2.096 RESID 67 (A): HA 3.860 3.860 3.933 -0.073 RESID 67 (A): CA 54.700 54.700 55.165 -0.465 RESID 67 (A): CB 18.100 18.100 18.323 -0.223 RESID 67 (A): H 8.470 8.470 8.379 0.091 RESID 68 (Q): N 113.200 113.200 116.999 -3.799 RESID 68 (Q): HA 4.060 4.060 3.952 0.108 RESID 68 (Q): CA 57.700 57.700 58.461 -0.760 RESID 68 (Q): CB 28.900 28.900 28.797 0.103 RESID 68 (Q): H 7.370 7.370 8.104 -0.734 RESID 69 (Q): N 119.500 119.500 117.716 1.784 RESID 69 (Q): HA 4.030 4.030 4.074 -0.044 RESID 69 (Q): CA 57.900 57.900 58.326 -0.426 RESID 69 (Q): CB 29.000 29.000 29.209 -0.209 RESID 69 (Q): H 7.960 7.960 7.860 0.100 RESID 70 (Y): N 117.200 117.200 116.751 0.449 RESID 70 (Y): HA 4.990 4.990 4.679 0.311 RESID 70 (Y): CB 57.200 57.200 37.822 19.378 RESID 70 (Y): H 7.970 7.970 8.446 -0.476 RESID 71 (T): N 112.100 112.100 116.000 -3.900 RESID 71 (T): HA 4.190 4.190 4.260 -0.070 RESID 71 (T): CA 64.800 64.800 65.349 -0.549 RESID 71 (T): CB 69.300 69.300 68.337 0.963 RESID 71 (T): H 7.100 7.100 7.895 -0.795 RESID 72 (E): N 117.400 117.400 119.924 -2.524 RESID 72 (E): HA 4.300 4.300 4.136 0.164 RESID 72 (E): CA 58.200 58.200 58.525 -0.325 RESID 72 (E): CB 30.200 30.200 29.718 0.482 RESID 72 (E): H 8.620 8.620 8.076 0.544 RESID 73 (N): N 113.100 113.100 113.915 -0.815 RESID 73 (N): HA 5.000 5.000 4.959 0.041 RESID 73 (N): CA 54.100 54.100 53.104 0.996 RESID 73 (N): CB 41.300 41.300 41.414 -0.114 RESID 73 (N): H 8.030 8.030 8.189 -0.159 RESID 74 (V): N 119.300 119.300 120.464 -1.164 RESID 74 (V): HA 5.550 5.550 5.017 0.533 RESID 74 (V): CA 60.000 60.000 60.921 -0.921 RESID 74 (V): CB 35.900 35.900 35.553 0.346 RESID 74 (V): H 7.920 7.920 8.230 -0.310 RESID 75 (K): N 127.500 127.500 125.140 2.360 RESID 75 (K): HA 4.560 4.560 4.707 -0.147 RESID 75 (K): CA 54.200 54.200 54.547 -0.347 RESID 75 (K): CB 36.400 36.400 36.130 0.270 RESID 75 (K): H 8.690 8.690 8.903 -0.213 RESID 76 (I): N 123.000 123.000 124.837 -1.837 RESID 76 (I): HA 4.600 4.600 5.018 -0.418 RESID 76 (I): CA 60.500 60.500 60.145 0.355 RESID 76 (I): CB 38.600 38.600 38.977 -0.377 RESID 76 (I): H 8.760 8.760 8.631 0.129 RESID 77 (Y): N 124.500 124.500 125.465 -0.965 RESID 77 (Y): HA 5.680 5.680 5.695 -0.015 RESID 77 (Y): CA 55.700 55.700 55.905 -0.205 RESID 77 (Y): CB 43.700 43.700 43.409 0.291 RESID 77 (Y): H 9.060 9.060 9.256 -0.196 RESID 80 (N): HA 4.890 4.890 4.661 0.229 RESID 80 (N): CB 36.900 36.900 39.750 -2.850 RESID 81 (I): HA 4.980 4.980 4.375 0.605 RESID 81 (I): CA 62.600 62.600 60.871 1.729 RESID 82 (E): HA 4.220 4.220 3.779 0.441 RESID 82 (E): CA 58.900 58.900 58.684 0.216 RESID 82 (E): CB 29.700 29.700 28.306 1.393 RESID 83 (D): N 113.800 113.800 116.852 -3.052 RESID 83 (D): CA 53.800 53.800 56.066 -2.265 RESID 83 (D): CB 42.900 42.900 40.753 2.147 RESID 83 (D): H 6.780 6.780 8.356 -1.576 RESID 84 (N): N 118.400 118.400 118.483 -0.083 RESID 84 (N): HA 5.030 5.030 4.992 0.038 RESID 84 (N): CA 53.800 53.800 52.994 0.806 RESID 84 (N): CB 41.700 41.700 39.513 2.187 RESID 84 (N): H 7.590 7.590 7.892 -0.302 RESID 85 (Q): N 122.200 122.200 119.752 2.448 RESID 85 (Q): HA 4.730 4.730 4.457 0.273 RESID 85 (Q): CA 56.300 56.300 55.350 0.950 RESID 85 (Q): CB 30.800 30.800 29.418 1.382 RESID 85 (Q): H 9.040 9.040 8.360 0.680 RESID 86 (D): N 126.100 126.100 122.520 3.580 RESID 86 (D): HA 4.410 4.410 4.366 0.044 RESID 86 (D): CA 58.800 58.800 57.352 1.448 RESID 86 (D): CB 40.200 40.200 40.734 -0.534 RESID 86 (D): H 10.270 10.270 7.877 2.393 RESID 87 (V): N 123.900 123.900 119.255 4.645 RESID 87 (V): HA 3.500 3.500 3.569 -0.069 RESID 87 (V): CA 66.700 66.700 66.002 0.698 RESID 87 (V): CB 30.600 30.600 30.520 0.080 RESID 87 (V): H 8.130 8.130 8.481 -0.351 RESID 88 (A): N 121.700 121.700 122.138 -0.438 RESID 88 (A): HA 3.520 3.520 4.088 -0.568 RESID 88 (A): CA 55.000 55.000 56.205 -1.205 RESID 88 (A): CB 17.400 17.400 18.151 -0.751 RESID 88 (A): H 9.240 9.240 8.082 1.158 RESID 89 (T): N 113.300 113.300 114.982 -1.682 RESID 89 (T): HA 3.960 3.960 3.951 0.009 RESID 89 (T): CA 66.500 66.500 66.825 -0.325 RESID 89 (T): CB 68.600 68.600 68.403 0.197 RESID 89 (T): H 8.010 8.010 7.680 0.330 RESID 90 (Q): N 123.700 123.700 120.042 3.658 RESID 90 (Q): HA 3.850 3.850 4.117 -0.267 RESID 90 (Q): CA 59.000 59.000 58.434 0.566 RESID 90 (Q): CB 28.100 28.100 28.370 -0.270 RESID 90 (Q): H 8.210 8.210 8.096 0.114 RESID 91 (Y): N 112.700 112.700 117.118 -4.418 RESID 91 (Y): HA 4.440 4.440 4.407 0.033 RESID 91 (Y): CA 59.100 59.100 58.955 0.145 RESID 91 (Y): CB 38.600 38.600 38.873 -0.273 RESID 91 (Y): H 7.780 7.780 8.347 -0.567 RESID 92 (G): N 110.000 110.000 107.251 2.749 RESID 92 (G): CA 47.200 47.200 44.960 2.240 RESID 92 (G): H 7.660 7.660 8.053 -0.393 RESID 93 (V): N 121.400 121.400 120.627 0.773 RESID 93 (V): HA 3.880 3.880 4.058 -0.178 RESID 93 (V): CA 63.000 63.000 61.904 1.096 RESID 93 (V): CB 30.600 30.600 30.997 -0.397 RESID 93 (V): H 8.570 8.570 8.253 0.317 RESID 94 (S): N 122.700 122.700 121.657 1.043 RESID 94 (S): HA 4.510 4.510 4.423 0.087 RESID 94 (S): CA 57.700 57.700 57.851 -0.151 RESID 94 (S): CB 64.300 64.300 64.280 0.020 RESID 94 (S): H 8.460 8.460 8.594 -0.134 RESID 95 (A): N 125.000 125.000 125.065 -0.065 RESID 95 (A): HA 4.650 4.650 4.579 0.071 RESID 95 (A): CA 51.500 51.500 50.971 0.529 RESID 95 (A): CB 21.300 21.300 20.298 1.002 RESID 95 (A): H 7.870 7.870 7.519 0.351 RESID 96 (I): N 113.200 113.200 121.726 -8.526 RESID 96 (I): H 8.420 8.420 8.781 -0.361 RESID 98 (T): HA 5.180 5.180 4.896 0.284 RESID 98 (T): CA 63.600 63.600 62.603 0.996 RESID 98 (T): CB 73.400 73.400 71.925 1.474 RESID 99 (I): N 126.500 126.500 128.259 -1.759 RESID 99 (I): HA 5.600 5.600 4.555 1.045 RESID 99 (I): CA 58.500 58.500 60.320 -1.820 RESID 99 (I): CB 40.100 40.100 38.952 1.148 RESID 99 (I): H 9.300 9.300 9.220 0.080 RESID 100 (L): N 125.700 125.700 128.913 -3.213 RESID 100 (L): HA 5.140 5.140 4.452 0.688 RESID 100 (L): CA 53.200 53.200 54.545 -1.345 RESID 100 (L): CB 46.000 46.000 42.395 3.605 RESID 100 (L): H 9.100 9.100 9.156 -0.056 RESID 101 (M): N 117.800 117.800 121.474 -3.674 RESID 101 (M): HA 5.870 5.870 5.016 0.854 RESID 101 (M): CA 54.500 54.500 55.250 -0.750 RESID 101 (M): CB 34.200 34.200 34.268 -0.068 RESID 101 (M): H 8.110 8.110 8.558 -0.448 RESID 102 (F): N 123.300 123.300 118.423 4.877 RESID 102 (F): HA 5.580 5.580 5.091 0.489 RESID 102 (F): CA 56.100 56.100 56.937 -0.837 RESID 102 (F): CB 45.000 45.000 43.865 1.135 RESID 102 (F): H 9.970 9.970 9.051 0.919 RESID 103 (K): N 117.000 117.000 120.112 -3.112 RESID 103 (K): HA 4.590 4.590 5.045 -0.455 RESID 103 (K): CA 57.600 57.600 55.818 1.782 RESID 103 (K): CB 36.900 36.900 35.546 1.354 RESID 103 (K): H 8.640 8.640 8.962 -0.322 RESID 104 (N): N 130.400 130.400 123.624 6.776 RESID 104 (N): CA 54.300 54.300 54.414 -0.114 RESID 104 (N): CB 37.100 37.100 36.992 0.108 RESID 104 (N): H 10.180 10.180 9.446 0.734 RESID 105 (G): N 103.900 103.900 102.296 1.604 RESID 105 (G): CA 46.100 46.100 45.306 0.794 RESID 105 (G): H 9.840 9.840 8.275 1.565 RESID 106 (K): N 120.300 120.300 121.823 -1.523 RESID 106 (K): HA 4.730 4.730 4.520 0.210 RESID 106 (K): CA 54.500 54.500 55.653 -1.153 RESID 106 (K): CB 34.400 34.400 34.036 0.364 RESID 106 (K): H 7.840 7.840 7.804 0.036 RESID 107 (K): N 124.800 124.800 124.365 0.435 RESID 107 (K): HA 3.620 3.620 4.325 -0.705 RESID 107 (K): CA 56.600 56.600 57.558 -0.958 RESID 107 (K): CB 31.600 31.600 32.799 -1.199 RESID 107 (K): H 8.870 8.870 8.543 0.327 RESID 108 (L): N 128.900 128.900 123.912 4.988 RESID 108 (L): HA 4.440 4.440 4.567 -0.127 RESID 108 (L): CA 55.300 55.300 53.066 2.234 RESID 108 (L): CB 44.200 44.200 45.414 -1.214 RESID 108 (L): H 9.300 9.300 8.357 0.943 RESID 109 (S): N 109.000 109.000 115.775 -6.775 RESID 109 (S): HA 4.550 4.550 4.451 0.099 RESID 109 (S): CA 57.200 57.200 59.091 -1.891 RESID 109 (S): CB 64.500 64.500 64.135 0.365 RESID 109 (S): H 7.260 7.260 8.539 -1.279 RESID 110 (Q): N 120.300 120.300 120.115 0.185 RESID 110 (Q): HA 5.220 5.220 4.999 0.221 RESID 110 (Q): CA 54.500 54.500 54.960 -0.460 RESID 110 (Q): CB 31.900 31.900 31.976 -0.076 RESID 110 (Q): H 8.250 8.250 8.345 -0.095 RESID 111 (V): N 124.000 124.000 127.875 -3.875 RESID 111 (V): HA 4.340 4.340 4.296 0.044 RESID 111 (V): CA 61.800 61.800 61.776 0.024 RESID 111 (V): CB 34.700 34.700 32.775 1.925 RESID 111 (V): H 9.260 9.260 8.988 0.272 RESID 112 (I): N 129.700 129.700 128.646 1.054 RESID 112 (I): CA 61.300 61.300 60.257 1.043 RESID 112 (I): CB 38.900 38.900 38.018 0.882 RESID 112 (I): H 8.990 8.990 8.444 0.546 RESID 113 (G): N 115.300 115.300 116.072 -0.772 RESID 113 (G): CA 43.800 43.800 44.109 -0.310 RESID 113 (G): H 8.420 8.420 8.481 -0.061 RESID 114 (A): N 120.400 120.400 123.290 -2.890 RESID 114 (A): HA 4.380 4.380 4.222 0.158 RESID 114 (A): CA 50.600 50.600 52.312 -1.712 RESID 114 (A): CB 18.600 18.600 18.166 0.434 RESID 114 (A): H 8.400 8.400 8.276 0.124 RESID 115 (D): N 120.700 120.700 124.899 -4.199 RESID 115 (D): HA 4.770 4.770 4.838 -0.068 RESID 115 (D): CA 52.500 52.500 52.975 -0.475 RESID 115 (D): CB 40.700 40.700 42.110 -1.410 RESID 115 (D): H 7.600 7.600 7.963 -0.363 RESID 116 (I): N 125.900 125.900 123.996 1.904 RESID 116 (I): HA 4.020 4.020 3.858 0.162 RESID 116 (I): CA 60.900 60.900 63.114 -2.214 RESID 116 (I): CB 38.500 38.500 38.060 0.440 RESID 116 (I): H 8.560 8.560 8.643 -0.083 RESID 117 (S): N 117.900 117.900 115.496 2.404 RESID 117 (S): HA 4.190 4.190 4.122 0.068 RESID 117 (S): CA 61.800 61.800 62.302 -0.502 RESID 117 (S): CB 62.000 62.000 62.524 -0.524 RESID 117 (S): H 8.330 8.330 8.201 0.129 RESID 118 (K): N 123.300 123.300 122.620 0.680 RESID 118 (K): HA 4.220 4.220 4.092 0.128 RESID 118 (K): CA 57.900 57.900 58.618 -0.718 RESID 118 (K): CB 32.400 32.400 31.946 0.454 RESID 118 (K): H 7.500 7.500 7.642 -0.142 RESID 119 (I): N 119.000 119.000 120.203 -1.203 RESID 119 (I): HA 3.440 3.440 3.661 -0.221 RESID 119 (I): CA 66.300 66.300 65.889 0.411 RESID 119 (I): CB 37.800 37.800 38.022 -0.222 RESID 119 (I): H 7.620 7.620 8.048 -0.428 RESID 120 (I): N 118.800 118.800 119.225 -0.425 RESID 120 (I): HA 3.440 3.440 3.531 -0.091 RESID 120 (I): CA 66.300 66.300 64.745 1.555 RESID 120 (I): CB 38.300 38.300 37.871 0.429 RESID 120 (I): H 8.400 8.400 8.302 0.098 RESID 121 (S): N 113.900 113.900 116.864 -2.964 RESID 121 (S): HA 4.190 4.190 3.992 0.198 RESID 121 (S): CA 62.100 62.100 62.327 -0.227 RESID 121 (S): CB 62.500 62.500 62.973 -0.473 RESID 121 (S): H 7.930 7.930 8.295 -0.365 RESID 122 (E): N 119.400 119.400 120.900 -1.500 RESID 122 (E): HA 4.150 4.150 4.085 0.065 RESID 122 (E): CA 58.600 58.600 58.679 -0.079 RESID 122 (E): CB 29.100 29.100 29.240 -0.140 RESID 122 (E): H 8.000 8.000 8.081 -0.081 RESID 123 (I): N 121.600 121.600 120.976 0.624 RESID 123 (I): HA 3.380 3.380 3.396 -0.016 RESID 123 (I): CA 66.100 66.100 65.950 0.150 RESID 123 (I): CB 37.800 37.800 37.384 0.416 RESID 123 (I): H 8.350 8.350 8.282 0.068 RESID 124 (N): N 116.000 116.000 117.207 -1.207 RESID 124 (N): HA 4.330 4.330 4.321 0.009 RESID 124 (N): CA 56.000 56.000 56.202 -0.202 RESID 124 (N): CB 37.700 37.700 38.084 -0.384 RESID 124 (N): H 8.240 8.240 8.164 0.076 RESID 125 (N): N 115.400 115.400 119.548 -4.148 RESID 125 (N): HA 4.640 4.640 4.542 0.098 RESID 125 (N): CA 54.400 54.400 55.526 -1.126 RESID 125 (N): CB 39.200 39.200 38.662 0.538 RESID 125 (N): H 7.950 7.950 8.355 -0.405 RESID 126 (N): N 115.400 115.400 115.492 -0.092 RESID 126 (N): HA 5.030 5.030 4.688 0.342 RESID 126 (N): CA 54.300 54.300 55.092 -0.792 RESID 126 (N): CB 42.300 42.300 39.978 2.321 RESID 126 (N): H 7.710 7.710 8.231 -0.521 RESID 127 (I): N 117.300 117.300 119.674 -2.374 RESID 127 (I): HA 4.320 4.320 3.841 0.479 RESID 127 (I): CA 62.300 62.300 64.872 -2.572 RESID 127 (I): CB 39.300 39.300 38.706 0.594 RESID 127 (I): H 7.520 7.520 8.145 -0.625 N HA C CA CB H RESID 11 (T): -0.888 ----- ----- -0.239 1.574 0.406 RESID 12 (L): -3.104 ----- ----- -0.113 -1.516 -0.214 RESID 13 (E): -3.809 -0.980 ----- 1.553 -2.958 -0.207 RESID 14 (A): 1.941 -0.651 ----- ----- -2.216 -0.210 RESID 15 (Q): -0.738 ----- ----- 0.073 ----- -0.618 RESID 16 (T): -0.785 ----- ----- 0.269 -0.164 -0.577 RESID 17 (Q): 2.128 ----- ----- 1.057 -1.101 0.115 RESID 18 (G): 2.406 ----- ----- 0.769 ----- -0.129 RESID 19 (P): ----- -0.002 ----- 0.191 0.099 ----- RESID 20 (G): 0.560 ----- ----- 0.318 ----- 0.282 RESID 21 (S): -3.484 -0.053 ----- -0.159 -0.563 -0.053 RESID 22 (M): 6.398 -0.057 ----- 1.230 -0.602 0.629 RESID 23 (I): 1.185 0.022 ----- 0.879 2.466 0.350 RESID 24 (E): -0.071 0.173 ----- 0.544 1.132 0.017 RESID 25 (Q): -1.823 0.380 ----- -0.716 0.697 0.233 RESID 26 (I): -1.746 0.000 ----- 0.333 0.699 -0.252 RESID 27 (G): 0.967 ----- ----- -0.452 ----- 0.309 RESID 28 (D): -0.299 0.151 ----- -0.111 1.055 0.090 RESID 29 (S): -0.831 0.052 ----- 0.229 -0.212 0.578 RESID 30 (E): -1.806 0.404 ----- -1.996 2.794 -0.053 RESID 31 (F): -0.063 -0.334 ----- 1.044 1.860 -0.306 RESID 32 (D): 0.547 0.646 ----- -1.214 -0.083 0.414 RESID 33 (N): -1.762 -0.124 ----- -0.005 0.756 0.576 RESID 34 (K): -6.362 0.111 ----- -2.051 1.334 -0.084 RESID 35 (V): -2.723 0.580 ----- -1.849 1.244 -0.229 RESID 36 (T): -1.722 -0.357 ----- 0.543 -0.656 -1.196 RESID 37 (S): -4.877 0.200 ----- -0.382 0.526 0.261 RESID 38 (C): -1.022 -0.185 ----- 1.641 0.361 -0.608 RESID 39 (N): -0.191 0.636 ----- -3.222 -0.258 0.193 RESID 40 (D): 2.089 -0.074 ----- -0.436 -0.396 -0.053 RESID 41 (N): -3.193 -0.167 ----- -0.431 -0.047 0.799 RESID 42 (I): 0.820 -0.198 ----- -0.428 1.808 0.039 RESID 43 (L): -1.728 ----- ----- 0.010 -0.060 -0.817 RESID 44 (I): 1.445 0.074 ----- -0.315 0.917 0.366 RESID 45 (L): -0.417 0.395 ----- -0.153 2.779 0.328 RESID 46 (V): -6.191 -0.001 ----- -0.660 1.139 0.102 RESID 47 (D): -2.446 -0.067 ----- -0.849 -4.948 0.408 RESID 48 (F): -6.470 ----- ----- ----- ----- 0.458 RESID 55 (P): ----- 0.065 ----- 0.311 1.086 ----- RESID 56 (C): -6.617 ----- ----- 3.387 8.803 0.812 RESID 57 (R): -1.226 ----- ----- 0.304 0.235 0.305 RESID 58 (S): -0.100 0.021 ----- -0.183 -0.523 0.309 RESID 59 (L): -1.854 0.442 ----- -1.894 2.143 0.028 RESID 60 (E): 0.257 ----- ----- ----- ----- -1.247 RESID 61 (P): ----- 0.161 ----- -0.191 -0.277 ----- RESID 62 (Q): -3.441 0.207 ----- -1.186 0.067 -1.009 RESID 63 (L): -0.418 0.019 ----- -0.455 -0.144 -0.465 RESID 64 (E): -0.355 -0.096 ----- -0.251 0.235 0.086 RESID 65 (K): -4.200 -0.004 ----- 0.226 -0.079 -0.946 RESID 66 (L): 0.941 0.173 ----- 0.359 0.134 -0.609 RESID 67 (A): -2.096 -0.073 ----- -0.465 -0.223 0.091 RESID 68 (Q): -3.799 0.108 ----- -0.760 0.103 -0.734 RESID 69 (Q): 1.784 -0.044 ----- -0.426 -0.209 0.100 RESID 70 (Y): 0.449 0.311 ----- ----- 19.378 -0.476 RESID 71 (T): -3.900 -0.070 ----- -0.549 0.963 -0.795 RESID 72 (E): -2.524 0.164 ----- -0.325 0.482 0.544 RESID 73 (N): -0.815 0.041 ----- 0.996 -0.114 -0.159 RESID 74 (V): -1.164 0.533 ----- -0.921 0.346 -0.310 RESID 75 (K): 2.360 -0.147 ----- -0.347 0.270 -0.213 RESID 76 (I): -1.837 -0.418 ----- 0.355 -0.377 0.129 RESID 77 (Y): -0.965 -0.015 ----- -0.205 0.291 -0.196 RESID 80 (N): ----- 0.229 ----- ----- -2.850 ----- RESID 81 (I): ----- 0.605 ----- 1.729 ----- ----- RESID 82 (E): ----- 0.441 ----- 0.216 1.393 ----- RESID 83 (D): -3.052 ----- ----- -2.265 2.147 -1.576 RESID 84 (N): -0.083 0.038 ----- 0.806 2.187 -0.302 RESID 85 (Q): 2.448 0.273 ----- 0.950 1.382 0.680 RESID 86 (D): 3.580 0.044 ----- 1.448 -0.534 2.393 RESID 87 (V): 4.645 -0.069 ----- 0.698 0.080 -0.351 RESID 88 (A): -0.438 -0.568 ----- -1.205 -0.751 1.158 RESID 89 (T): -1.682 0.009 ----- -0.325 0.197 0.330 RESID 90 (Q): 3.658 -0.267 ----- 0.566 -0.270 0.114 RESID 91 (Y): -4.418 0.033 ----- 0.145 -0.273 -0.567 RESID 92 (G): 2.749 ----- ----- 2.240 ----- -0.393 RESID 93 (V): 0.773 -0.178 ----- 1.096 -0.397 0.317 RESID 94 (S): 1.043 0.087 ----- -0.151 0.020 -0.134 RESID 95 (A): -0.065 0.071 ----- 0.529 1.002 0.351 RESID 96 (I): -8.526 ----- ----- ----- ----- -0.361 RESID 98 (T): ----- 0.284 ----- 0.996 1.474 ----- RESID 99 (I): -1.759 1.045 ----- -1.820 1.148 0.080 RESID 100 (L): -3.213 0.688 ----- -1.345 3.605 -0.056 RESID 101 (M): -3.674 0.854 ----- -0.750 -0.068 -0.448 RESID 102 (F): 4.877 0.489 ----- -0.837 1.135 0.919 RESID 103 (K): -3.112 -0.455 ----- 1.782 1.354 -0.322 RESID 104 (N): 6.776 ----- ----- -0.114 0.108 0.734 RESID 105 (G): 1.604 ----- ----- 0.794 ----- 1.565 RESID 106 (K): -1.523 0.210 ----- -1.153 0.364 0.036 RESID 107 (K): 0.435 -0.705 ----- -0.958 -1.199 0.327 RESID 108 (L): 4.988 -0.127 ----- 2.234 -1.214 0.943 RESID 109 (S): -6.775 0.099 ----- -1.891 0.365 -1.279 RESID 110 (Q): 0.185 0.221 ----- -0.460 -0.076 -0.095 RESID 111 (V): -3.875 0.044 ----- 0.024 1.925 0.272 RESID 112 (I): 1.054 ----- ----- 1.043 0.882 0.546 RESID 113 (G): -0.772 ----- ----- -0.310 ----- -0.061 RESID 114 (A): -2.890 0.158 ----- -1.712 0.434 0.124 RESID 115 (D): -4.199 -0.068 ----- -0.475 -1.410 -0.363 RESID 116 (I): 1.904 0.162 ----- -2.214 0.440 -0.083 RESID 117 (S): 2.404 0.068 ----- -0.502 -0.524 0.129 RESID 118 (K): 0.680 0.128 ----- -0.718 0.454 -0.142 RESID 119 (I): -1.203 -0.221 ----- 0.411 -0.222 -0.428 RESID 120 (I): -0.425 -0.091 ----- 1.555 0.429 0.098 RESID 121 (S): -2.964 0.198 ----- -0.227 -0.473 -0.365 RESID 122 (E): -1.500 0.065 ----- -0.079 -0.140 -0.081 RESID 123 (I): 0.624 -0.016 ----- 0.150 0.416 0.068 RESID 124 (N): -1.207 0.009 ----- -0.202 -0.384 0.076 RESID 125 (N): -4.148 0.098 ----- -1.126 0.538 -0.405 RESID 126 (N): -0.092 0.342 ----- -0.792 2.321 -0.521 RESID 127 (I): -2.374 0.479 ----- -2.572 0.594 -0.625 DATA CS_STAT_INFO N RMS: 2.939 ppm Count: 102 Average Difference: 0.891 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 100 Average Difference: -0.091 +/- 0.331 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: 1.091 ppm Count: 103 Average Difference: 0.123 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 2.498 ppm Count: 97 Average Difference: -0.574 +/- 2.444 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 102 Average Difference: 0.012 +/- 0.574 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 111.591 -1.791 RESID 10 (G): CA 45.100 45.100 44.720 0.380 RESID 10 (G): H 8.490 8.490 8.391 0.099 RESID 11 (T): N 113.600 113.600 118.592 -4.992 RESID 11 (T): CA 62.100 62.100 60.827 1.273 RESID 11 (T): CB 69.900 69.900 69.957 -0.057 RESID 11 (T): H 8.100 8.100 7.817 0.283 RESID 12 (L): N 124.000 124.000 124.689 -0.689 RESID 12 (L): CA 55.300 55.300 52.102 3.198 RESID 12 (L): CB 42.200 42.200 44.391 -2.191 RESID 12 (L): H 8.390 8.390 8.356 0.034 RESID 13 (E): N 121.400 121.400 119.107 2.293 RESID 13 (E): HA 4.220 4.220 4.836 -0.616 RESID 13 (E): CA 56.900 56.900 55.501 1.399 RESID 13 (E): CB 29.900 29.900 30.184 -0.284 RESID 13 (E): H 8.440 8.440 8.425 0.015 RESID 14 (A): N 124.200 124.200 127.469 -3.269 RESID 14 (A): HA 4.300 4.300 4.340 -0.040 RESID 14 (A): CB 19.100 19.100 19.996 -0.896 RESID 14 (A): H 8.290 8.290 9.176 -0.886 RESID 15 (Q): N 119.000 119.000 120.184 -1.184 RESID 15 (Q): CA 55.800 55.800 55.521 0.279 RESID 15 (Q): H 8.380 8.380 8.092 0.288 RESID 16 (T): N 114.800 114.800 114.229 0.571 RESID 16 (T): CA 62.000 62.000 60.350 1.650 RESID 16 (T): CB 69.900 69.900 70.183 -0.283 RESID 16 (T): H 8.190 8.190 7.969 0.221 RESID 17 (Q): N 122.300 122.300 127.680 -5.380 RESID 17 (Q): CA 55.700 55.700 57.466 -1.766 RESID 17 (Q): CB 29.200 29.200 29.663 -0.463 RESID 17 (Q): H 8.450 8.450 8.788 -0.338 RESID 18 (G): N 110.500 110.500 107.318 3.182 RESID 18 (G): CA 44.500 44.500 44.761 -0.261 RESID 18 (G): H 8.370 8.370 8.275 0.095 RESID 19 (P): HA 4.440 4.440 4.300 0.140 RESID 19 (P): CA 63.400 63.400 63.933 -0.533 RESID 19 (P): CB 32.100 32.100 32.078 0.022 RESID 20 (G): N 109.800 109.800 107.008 2.792 RESID 20 (G): CA 45.000 45.000 45.649 -0.649 RESID 20 (G): H 8.620 8.620 8.492 0.128 RESID 21 (S): N 114.600 114.600 114.617 -0.017 RESID 21 (S): HA 4.510 4.510 4.345 0.165 RESID 21 (S): CA 57.400 57.400 60.696 -3.296 RESID 21 (S): CB 64.000 64.000 63.645 0.355 RESID 21 (S): H 8.100 8.100 8.422 -0.322 RESID 22 (M): N 124.500 124.500 115.559 8.941 RESID 22 (M): HA 4.470 4.470 4.669 -0.199 RESID 22 (M): CA 55.800 55.800 54.227 1.573 RESID 22 (M): CB 32.600 32.600 34.349 -1.749 RESID 22 (M): H 9.480 9.480 8.288 1.192 RESID 23 (I): N 122.400 122.400 119.604 2.796 RESID 23 (I): HA 4.020 4.020 4.582 -0.562 RESID 23 (I): CA 60.500 60.500 57.961 2.539 RESID 23 (I): CB 37.600 37.600 38.037 -0.437 RESID 23 (I): H 8.510 8.510 7.225 1.285 RESID 24 (E): N 129.200 129.200 127.265 1.935 RESID 24 (E): HA 4.370 4.370 4.543 -0.173 RESID 24 (E): CA 56.300 56.300 54.864 1.436 RESID 24 (E): CB 31.500 31.500 32.072 -0.572 RESID 24 (E): H 8.180 8.180 8.561 -0.381 RESID 25 (Q): N 124.600 124.600 120.908 3.692 RESID 25 (Q): HA 5.120 5.120 4.979 0.141 RESID 25 (Q): CA 55.400 55.400 54.322 1.078 RESID 25 (Q): CB 30.500 30.500 30.458 0.042 RESID 25 (Q): H 8.820 8.820 8.397 0.423 RESID 26 (I): N 118.700 118.700 116.793 1.907 RESID 26 (I): HA 4.820 4.820 5.125 -0.305 RESID 26 (I): CA 59.400 59.400 59.090 0.310 RESID 26 (I): CB 42.900 42.900 42.352 0.548 RESID 26 (I): H 8.810 8.810 9.262 -0.452 RESID 27 (G): N 107.400 107.400 106.821 0.579 RESID 27 (G): CA 43.200 43.200 44.025 -0.825 RESID 27 (G): H 8.200 8.200 8.266 -0.066 RESID 28 (D): N 119.000 119.000 121.474 -2.474 RESID 28 (D): HA 4.420 4.420 4.245 0.175 RESID 28 (D): CA 57.900 57.900 58.417 -0.517 RESID 28 (D): CB 42.200 42.200 41.251 0.949 RESID 28 (D): H 8.130 8.130 8.499 -0.369 RESID 29 (S): N 112.100 112.100 112.504 -0.404 RESID 29 (S): HA 4.320 4.320 4.189 0.131 RESID 29 (S): CA 60.800 60.800 60.641 0.159 RESID 29 (S): CB 62.700 62.700 62.873 -0.173 RESID 29 (S): H 8.750 8.750 8.701 0.049 RESID 30 (E): N 119.000 119.000 120.030 -1.030 RESID 30 (E): HA 4.590 4.590 4.523 0.067 RESID 30 (E): CA 56.300 56.300 56.757 -0.457 RESID 30 (E): CB 31.700 31.700 29.740 1.960 RESID 30 (E): H 7.660 7.660 7.718 -0.058 RESID 31 (F): N 121.100 121.100 122.249 -1.149 RESID 31 (F): HA 3.580 3.580 3.855 -0.275 RESID 31 (F): CA 63.200 63.200 62.208 0.992 RESID 31 (F): CB 40.800 40.800 38.955 1.845 RESID 31 (F): H 7.510 7.510 8.505 -0.995 RESID 32 (D): N 118.500 118.500 117.815 0.685 RESID 32 (D): HA 4.650 4.650 3.882 0.768 RESID 32 (D): CA 56.700 56.700 58.327 -1.627 RESID 32 (D): CB 40.300 40.300 40.403 -0.103 RESID 32 (D): H 8.890 8.890 8.403 0.487 RESID 33 (N): N 117.100 117.100 118.686 -1.586 RESID 33 (N): HA 4.200 4.200 4.331 -0.131 RESID 33 (N): CA 56.100 56.100 56.413 -0.313 RESID 33 (N): CB 39.100 39.100 38.222 0.878 RESID 33 (N): H 8.330 8.330 8.319 0.011 RESID 34 (K): N 112.900 112.900 119.035 -6.135 RESID 34 (K): HA 4.020 4.020 3.911 0.109 RESID 34 (K): CA 56.400 56.400 58.620 -2.220 RESID 34 (K): CB 33.100 33.100 31.662 1.438 RESID 34 (K): H 7.740 7.740 8.128 -0.388 RESID 35 (V): N 114.600 114.600 119.448 -4.848 RESID 35 (V): HA 4.060 4.060 3.366 0.694 RESID 35 (V): CA 63.800 63.800 66.689 -2.889 RESID 35 (V): CB 32.400 32.400 31.143 1.257 RESID 35 (V): H 7.690 7.690 8.003 -0.313 RESID 36 (T): N 110.000 110.000 113.070 -3.070 RESID 36 (T): HA 3.720 3.720 4.161 -0.441 RESID 36 (T): CA 65.300 65.300 63.593 1.707 RESID 36 (T): CB 68.200 68.200 67.552 0.648 RESID 36 (T): H 7.030 7.030 8.031 -1.001 RESID 37 (S): N 113.600 113.600 118.383 -4.783 RESID 37 (S): HA 4.470 4.470 4.239 0.231 RESID 37 (S): CA 58.800 58.800 59.746 -0.946 RESID 37 (S): CB 63.400 63.400 62.926 0.474 RESID 37 (S): H 8.350 8.350 8.062 0.288 RESID 38 (C): N 120.000 120.000 120.953 -0.953 RESID 38 (C): HA 4.080 4.080 4.437 -0.357 RESID 38 (C): CA 59.800 59.800 58.935 0.865 RESID 38 (C): CB 27.900 27.900 28.098 -0.198 RESID 38 (C): H 6.810 6.810 7.447 -0.637 RESID 39 (N): N 124.300 124.300 123.170 1.130 RESID 39 (N): HA 5.110 5.110 4.645 0.465 RESID 39 (N): CA 52.500 52.500 54.937 -2.437 RESID 39 (N): CB 38.600 38.600 39.156 -0.555 RESID 39 (N): H 8.750 8.750 8.706 0.044 RESID 40 (D): N 119.000 119.000 118.407 0.593 RESID 40 (D): HA 4.590 4.590 5.014 -0.424 RESID 40 (D): CA 53.400 53.400 53.446 -0.045 RESID 40 (D): CB 42.100 42.100 43.170 -1.070 RESID 40 (D): H 7.720 7.720 8.011 -0.291 RESID 41 (N): N 115.300 115.300 118.772 -3.472 RESID 41 (N): HA 4.180 4.180 4.269 -0.089 RESID 41 (N): CA 54.400 54.400 54.304 0.096 RESID 41 (N): CB 37.900 37.900 37.666 0.234 RESID 41 (N): H 9.750 9.750 9.101 0.649 RESID 42 (I): N 120.800 120.800 118.121 2.679 RESID 42 (I): HA 4.020 4.020 4.089 -0.069 RESID 42 (I): CA 59.500 59.500 59.960 -0.460 RESID 42 (I): CB 37.500 37.500 36.991 0.509 RESID 42 (I): H 7.860 7.860 7.976 -0.116 RESID 43 (L): N 128.500 128.500 130.348 -1.848 RESID 43 (L): CA 54.600 54.600 54.088 0.512 RESID 43 (L): CB 42.500 42.500 41.435 1.065 RESID 43 (L): H 8.140 8.140 8.858 -0.718 RESID 44 (I): N 128.800 128.800 127.453 1.347 RESID 44 (I): HA 5.050 5.050 5.026 0.024 RESID 44 (I): CA 60.000 60.000 59.234 0.766 RESID 44 (I): CB 40.100 40.100 38.299 1.801 RESID 44 (I): H 9.650 9.650 8.951 0.699 RESID 45 (L): N 129.500 129.500 127.935 1.565 RESID 45 (L): HA 5.280 5.280 5.282 -0.002 RESID 45 (L): CA 54.100 54.100 54.010 0.090 RESID 45 (L): CB 45.000 45.000 45.267 -0.267 RESID 45 (L): H 9.390 9.390 9.189 0.201 RESID 46 (V): N 120.100 120.100 121.892 -1.792 RESID 46 (V): HA 4.600 4.600 4.994 -0.394 RESID 46 (V): CA 61.300 61.300 61.163 0.137 RESID 46 (V): CB 33.600 33.600 33.551 0.049 RESID 46 (V): H 9.450 9.450 9.418 0.032 RESID 47 (D): N 125.600 125.600 126.304 -0.704 RESID 47 (D): HA 5.170 5.170 5.307 -0.137 RESID 47 (D): CA 52.000 52.000 52.574 -0.574 RESID 47 (D): CB 38.600 38.600 43.654 -5.054 RESID 47 (D): H 9.280 9.280 9.245 0.035 RESID 48 (F): N 118.100 118.100 121.235 -3.135 RESID 48 (F): H 8.750 8.750 8.659 0.091 RESID 55 (P): HA 4.500 4.500 4.316 0.184 RESID 55 (P): CA 64.800 64.800 64.482 0.318 RESID 55 (P): CB 32.300 32.300 30.976 1.324 RESID 56 (C): N 110.000 110.000 113.564 -3.564 RESID 56 (C): CA 64.600 64.600 60.295 4.305 RESID 56 (C): CB 34.700 34.700 26.253 8.447 RESID 56 (C): H 8.250 8.250 8.303 -0.053 RESID 57 (R): N 120.300 120.300 122.301 -2.001 RESID 57 (R): CA 58.900 58.900 59.058 -0.158 RESID 57 (R): CB 29.600 29.600 29.402 0.198 RESID 57 (R): H 7.990 7.990 8.313 -0.323 RESID 58 (S): N 113.600 113.600 114.960 -1.360 RESID 58 (S): HA 4.330 4.330 4.381 -0.051 RESID 58 (S): CA 60.700 60.700 60.667 0.033 RESID 58 (S): CB 62.800 62.800 63.674 -0.874 RESID 58 (S): H 8.000 8.000 7.690 0.310 RESID 59 (L): N 120.600 120.600 122.672 -2.072 RESID 59 (L): HA 4.400 4.400 3.990 0.410 RESID 59 (L): CA 56.100 56.100 57.810 -1.710 RESID 59 (L): CB 43.300 43.300 41.041 2.259 RESID 59 (L): H 7.510 7.510 8.310 -0.800 RESID 60 (E): N 118.700 118.700 118.911 -0.211 RESID 60 (E): H 7.340 7.340 8.414 -1.074 RESID 61 (P): HA 4.410 4.410 4.186 0.224 RESID 61 (P): CA 65.600 65.600 65.749 -0.149 RESID 61 (P): CB 30.900 30.900 31.327 -0.427 RESID 62 (Q): N 115.100 115.100 118.481 -3.381 RESID 62 (Q): HA 4.200 4.200 3.989 0.211 RESID 62 (Q): CA 58.100 58.100 59.141 -1.041 RESID 62 (Q): CB 28.500 28.500 28.442 0.058 RESID 62 (Q): H 7.120 7.120 8.131 -1.011 RESID 63 (L): N 120.000 120.000 120.849 -0.849 RESID 63 (L): HA 3.990 3.990 3.920 0.070 RESID 63 (L): CA 57.400 57.400 58.084 -0.684 RESID 63 (L): CB 41.400 41.400 41.705 -0.305 RESID 63 (L): H 8.150 8.150 8.640 -0.490 RESID 64 (E): N 119.000 119.000 118.089 0.911 RESID 64 (E): HA 3.840 3.840 3.928 -0.088 RESID 64 (E): CA 59.600 59.600 59.620 -0.020 RESID 64 (E): CB 29.400 29.400 29.194 0.206 RESID 64 (E): H 8.280 8.280 8.244 0.036 RESID 65 (K): N 117.000 117.000 121.663 -4.663 RESID 65 (K): HA 4.080 4.080 4.331 -0.251 RESID 65 (K): CA 59.100 59.100 59.279 -0.179 RESID 65 (K): CB 32.000 32.000 32.544 -0.544 RESID 65 (K): H 7.170 7.170 8.042 -0.872 RESID 66 (L): N 119.700 119.700 119.600 0.100 RESID 66 (L): HA 4.210 4.210 3.961 0.249 RESID 66 (L): CA 57.900 57.900 57.452 0.448 RESID 66 (L): CB 41.700 41.700 41.619 0.081 RESID 66 (L): H 7.650 7.650 8.402 -0.752 RESID 67 (A): N 120.800 120.800 122.206 -1.406 RESID 67 (A): HA 3.860 3.860 3.930 -0.070 RESID 67 (A): CA 54.700 54.700 55.306 -0.606 RESID 67 (A): CB 18.100 18.100 18.045 0.055 RESID 67 (A): H 8.470 8.470 8.365 0.105 RESID 68 (Q): N 113.200 113.200 117.648 -4.448 RESID 68 (Q): HA 4.060 4.060 3.953 0.107 RESID 68 (Q): CA 57.700 57.700 58.502 -0.802 RESID 68 (Q): CB 28.900 28.900 28.621 0.279 RESID 68 (Q): H 7.370 7.370 7.910 -0.540 RESID 69 (Q): N 119.500 119.500 119.222 0.278 RESID 69 (Q): HA 4.030 4.030 4.021 0.009 RESID 69 (Q): CA 57.900 57.900 57.931 -0.031 RESID 69 (Q): CB 29.000 29.000 28.613 0.387 RESID 69 (Q): H 7.960 7.960 7.862 0.098 RESID 70 (Y): N 117.200 117.200 115.210 1.990 RESID 70 (Y): HA 4.990 4.990 4.733 0.257 RESID 70 (Y): CB 57.200 57.200 38.625 18.575 RESID 70 (Y): H 7.970 7.970 8.247 -0.277 RESID 71 (T): N 112.100 112.100 115.437 -3.337 RESID 71 (T): HA 4.190 4.190 4.184 0.006 RESID 71 (T): CA 64.800 64.800 64.603 0.197 RESID 71 (T): CB 69.300 69.300 68.448 0.852 RESID 71 (T): H 7.100 7.100 8.011 -0.911 RESID 72 (E): N 117.400 117.400 119.160 -1.760 RESID 72 (E): HA 4.300 4.300 4.209 0.091 RESID 72 (E): CA 58.200 58.200 58.500 -0.300 RESID 72 (E): CB 30.200 30.200 29.890 0.310 RESID 72 (E): H 8.620 8.620 8.734 -0.114 RESID 73 (N): N 113.100 113.100 115.137 -2.037 RESID 73 (N): HA 5.000 5.000 4.909 0.091 RESID 73 (N): CA 54.100 54.100 54.036 0.064 RESID 73 (N): CB 41.300 41.300 41.380 -0.080 RESID 73 (N): H 8.030 8.030 8.225 -0.195 RESID 74 (V): N 119.300 119.300 119.792 -0.492 RESID 74 (V): HA 5.550 5.550 4.897 0.653 RESID 74 (V): CA 60.000 60.000 61.308 -1.308 RESID 74 (V): CB 35.900 35.900 34.463 1.437 RESID 74 (V): H 7.920 7.920 8.134 -0.214 RESID 75 (K): N 127.500 127.500 125.888 1.612 RESID 75 (K): HA 4.560 4.560 4.678 -0.118 RESID 75 (K): CA 54.200 54.200 54.215 -0.015 RESID 75 (K): CB 36.400 36.400 35.279 1.121 RESID 75 (K): H 8.690 8.690 8.873 -0.183 RESID 76 (I): N 123.000 123.000 124.182 -1.182 RESID 76 (I): HA 4.600 4.600 4.623 -0.023 RESID 76 (I): CA 60.500 60.500 60.378 0.122 RESID 76 (I): CB 38.600 38.600 39.291 -0.691 RESID 76 (I): H 8.760 8.760 8.783 -0.023 RESID 77 (Y): N 124.500 124.500 125.612 -1.112 RESID 77 (Y): HA 5.680 5.680 5.416 0.264 RESID 77 (Y): CA 55.700 55.700 55.988 -0.288 RESID 77 (Y): CB 43.700 43.700 43.092 0.608 RESID 77 (Y): H 9.060 9.060 9.338 -0.278 RESID 80 (N): HA 4.890 4.890 4.789 0.101 RESID 80 (N): CB 36.900 36.900 39.666 -2.766 RESID 81 (I): HA 4.980 4.980 4.016 0.964 RESID 81 (I): CA 62.600 62.600 62.588 0.012 RESID 82 (E): HA 4.220 4.220 3.960 0.260 RESID 82 (E): CA 58.900 58.900 59.368 -0.468 RESID 82 (E): CB 29.700 29.700 29.187 0.513 RESID 83 (D): N 113.800 113.800 118.476 -4.676 RESID 83 (D): CA 53.800 53.800 55.620 -1.820 RESID 83 (D): CB 42.900 42.900 41.076 1.824 RESID 83 (D): H 6.780 6.780 8.463 -1.683 RESID 84 (N): N 118.400 118.400 115.216 3.184 RESID 84 (N): HA 5.030 5.030 4.990 0.040 RESID 84 (N): CA 53.800 53.800 52.148 1.652 RESID 84 (N): CB 41.700 41.700 39.410 2.289 RESID 84 (N): H 7.590 7.590 7.889 -0.299 RESID 85 (Q): N 122.200 122.200 120.840 1.360 RESID 85 (Q): HA 4.730 4.730 4.128 0.602 RESID 85 (Q): CA 56.300 56.300 58.147 -1.847 RESID 85 (Q): CB 30.800 30.800 28.773 2.027 RESID 85 (Q): H 9.040 9.040 7.548 1.492 RESID 86 (D): N 126.100 126.100 119.763 6.337 RESID 86 (D): HA 4.410 4.410 4.299 0.111 RESID 86 (D): CA 58.800 58.800 57.327 1.473 RESID 86 (D): CB 40.200 40.200 40.296 -0.096 RESID 86 (D): H 10.270 10.270 8.512 1.758 RESID 87 (V): N 123.900 123.900 119.596 4.304 RESID 87 (V): HA 3.500 3.500 3.811 -0.311 RESID 87 (V): CA 66.700 66.700 65.898 0.802 RESID 87 (V): CB 30.600 30.600 31.309 -0.709 RESID 87 (V): H 8.130 8.130 7.560 0.570 RESID 88 (A): N 121.700 121.700 121.161 0.539 RESID 88 (A): HA 3.520 3.520 3.959 -0.439 RESID 88 (A): CA 55.000 55.000 55.828 -0.828 RESID 88 (A): CB 17.400 17.400 17.796 -0.396 RESID 88 (A): H 9.240 9.240 8.245 0.995 RESID 89 (T): N 113.300 113.300 114.678 -1.378 RESID 89 (T): HA 3.960 3.960 3.956 0.004 RESID 89 (T): CA 66.500 66.500 66.698 -0.198 RESID 89 (T): CB 68.600 68.600 68.459 0.141 RESID 89 (T): H 8.010 8.010 7.450 0.559 RESID 90 (Q): N 123.700 123.700 121.303 2.397 RESID 90 (Q): HA 3.850 3.850 3.979 -0.129 RESID 90 (Q): CA 59.000 59.000 58.653 0.347 RESID 90 (Q): CB 28.100 28.100 28.781 -0.681 RESID 90 (Q): H 8.210 8.210 7.910 0.300 RESID 91 (Y): N 112.700 112.700 116.759 -4.059 RESID 91 (Y): HA 4.440 4.440 4.280 0.160 RESID 91 (Y): CA 59.100 59.100 59.095 0.005 RESID 91 (Y): CB 38.600 38.600 39.031 -0.431 RESID 91 (Y): H 7.780 7.780 8.228 -0.448 RESID 92 (G): N 110.000 110.000 108.281 1.719 RESID 92 (G): CA 47.200 47.200 44.822 2.378 RESID 92 (G): H 7.660 7.660 7.871 -0.211 RESID 93 (V): N 121.400 121.400 121.718 -0.318 RESID 93 (V): HA 3.880 3.880 3.865 0.015 RESID 93 (V): CA 63.000 63.000 62.997 0.003 RESID 93 (V): CB 30.600 30.600 30.930 -0.330 RESID 93 (V): H 8.570 8.570 8.225 0.345 RESID 94 (S): N 122.700 122.700 122.275 0.425 RESID 94 (S): HA 4.510 4.510 4.578 -0.068 RESID 94 (S): CA 57.700 57.700 58.297 -0.597 RESID 94 (S): CB 64.300 64.300 64.305 -0.004 RESID 94 (S): H 8.460 8.460 8.433 0.027 RESID 95 (A): N 125.000 125.000 124.372 0.628 RESID 95 (A): HA 4.650 4.650 4.713 -0.063 RESID 95 (A): CA 51.500 51.500 50.988 0.512 RESID 95 (A): CB 21.300 21.300 20.576 0.724 RESID 95 (A): H 7.870 7.870 7.481 0.389 RESID 96 (I): N 113.200 113.200 121.087 -7.887 RESID 96 (I): H 8.420 8.420 8.815 -0.395 RESID 98 (T): HA 5.180 5.180 4.992 0.188 RESID 98 (T): CA 63.600 63.600 61.887 1.713 RESID 98 (T): CB 73.400 73.400 71.351 2.049 RESID 99 (I): N 126.500 126.500 129.208 -2.708 RESID 99 (I): HA 5.600 5.600 4.645 0.955 RESID 99 (I): CA 58.500 58.500 60.184 -1.684 RESID 99 (I): CB 40.100 40.100 38.949 1.151 RESID 99 (I): H 9.300 9.300 9.267 0.033 RESID 100 (L): N 125.700 125.700 128.295 -2.595 RESID 100 (L): HA 5.140 5.140 4.465 0.675 RESID 100 (L): CA 53.200 53.200 54.585 -1.385 RESID 100 (L): CB 46.000 46.000 43.151 2.849 RESID 100 (L): H 9.100 9.100 9.193 -0.093 RESID 101 (M): N 117.800 117.800 118.792 -0.992 RESID 101 (M): HA 5.870 5.870 5.042 0.828 RESID 101 (M): CA 54.500 54.500 54.811 -0.311 RESID 101 (M): CB 34.200 34.200 35.205 -1.005 RESID 101 (M): H 8.110 8.110 8.266 -0.156 RESID 102 (F): N 123.300 123.300 117.676 5.624 RESID 102 (F): HA 5.580 5.580 5.092 0.488 RESID 102 (F): CA 56.100 56.100 56.871 -0.771 RESID 102 (F): CB 45.000 45.000 43.956 1.044 RESID 102 (F): H 9.970 9.970 9.164 0.806 RESID 103 (K): N 117.000 117.000 120.091 -3.091 RESID 103 (K): HA 4.590 4.590 5.092 -0.502 RESID 103 (K): CA 57.600 57.600 55.825 1.775 RESID 103 (K): CB 36.900 36.900 35.418 1.482 RESID 103 (K): H 8.640 8.640 8.970 -0.330 RESID 104 (N): N 130.400 130.400 125.982 4.418 RESID 104 (N): CA 54.300 54.300 54.393 -0.093 RESID 104 (N): CB 37.100 37.100 37.937 -0.837 RESID 104 (N): H 10.180 10.180 9.097 1.083 RESID 105 (G): N 103.900 103.900 102.707 1.193 RESID 105 (G): CA 46.100 46.100 45.075 1.025 RESID 105 (G): H 9.840 9.840 8.589 1.251 RESID 106 (K): N 120.300 120.300 121.951 -1.651 RESID 106 (K): HA 4.730 4.730 4.481 0.249 RESID 106 (K): CA 54.500 54.500 55.852 -1.352 RESID 106 (K): CB 34.400 34.400 33.678 0.722 RESID 106 (K): H 7.840 7.840 7.930 -0.090 RESID 107 (K): N 124.800 124.800 122.229 2.571 RESID 107 (K): HA 3.620 3.620 4.368 -0.748 RESID 107 (K): CA 56.600 56.600 57.071 -0.471 RESID 107 (K): CB 31.600 31.600 32.595 -0.995 RESID 107 (K): H 8.870 8.870 8.477 0.393 RESID 108 (L): N 128.900 128.900 120.213 8.687 RESID 108 (L): HA 4.440 4.440 4.553 -0.113 RESID 108 (L): CA 55.300 55.300 53.248 2.052 RESID 108 (L): CB 44.200 44.200 45.223 -1.023 RESID 108 (L): H 9.300 9.300 8.513 0.787 RESID 109 (S): N 109.000 109.000 116.196 -7.196 RESID 109 (S): HA 4.550 4.550 4.461 0.089 RESID 109 (S): CA 57.200 57.200 58.221 -1.021 RESID 109 (S): CB 64.500 64.500 64.033 0.467 RESID 109 (S): H 7.260 7.260 8.307 -1.047 RESID 110 (Q): N 120.300 120.300 119.240 1.060 RESID 110 (Q): HA 5.220 5.220 4.711 0.509 RESID 110 (Q): CA 54.500 54.500 55.284 -0.784 RESID 110 (Q): CB 31.900 31.900 32.157 -0.257 RESID 110 (Q): H 8.250 8.250 8.339 -0.089 RESID 111 (V): N 124.000 124.000 128.674 -4.674 RESID 111 (V): HA 4.340 4.340 4.277 0.063 RESID 111 (V): CA 61.800 61.800 61.263 0.537 RESID 111 (V): CB 34.700 34.700 31.910 2.790 RESID 111 (V): H 9.260 9.260 9.231 0.029 RESID 112 (I): N 129.700 129.700 129.212 0.488 RESID 112 (I): CA 61.300 61.300 60.794 0.506 RESID 112 (I): CB 38.900 38.900 37.177 1.723 RESID 112 (I): H 8.990 8.990 8.466 0.524 RESID 113 (G): N 115.300 115.300 116.269 -0.969 RESID 113 (G): CA 43.800 43.800 44.314 -0.514 RESID 113 (G): H 8.420 8.420 8.513 -0.093 RESID 114 (A): N 120.400 120.400 123.651 -3.251 RESID 114 (A): HA 4.380 4.380 4.391 -0.011 RESID 114 (A): CA 50.600 50.600 51.696 -1.096 RESID 114 (A): CB 18.600 18.600 18.196 0.404 RESID 114 (A): H 8.400 8.400 8.360 0.040 RESID 115 (D): N 120.700 120.700 123.486 -2.786 RESID 115 (D): HA 4.770 4.770 4.880 -0.110 RESID 115 (D): CA 52.500 52.500 53.011 -0.511 RESID 115 (D): CB 40.700 40.700 42.324 -1.624 RESID 115 (D): H 7.600 7.600 7.845 -0.245 RESID 116 (I): N 125.900 125.900 125.881 0.019 RESID 116 (I): HA 4.020 4.020 3.831 0.189 RESID 116 (I): CA 60.900 60.900 63.440 -2.540 RESID 116 (I): CB 38.500 38.500 38.040 0.460 RESID 116 (I): H 8.560 8.560 8.476 0.084 RESID 117 (S): N 117.900 117.900 115.945 1.955 RESID 117 (S): HA 4.190 4.190 4.061 0.129 RESID 117 (S): CA 61.800 61.800 61.778 0.022 RESID 117 (S): CB 62.000 62.000 62.711 -0.711 RESID 117 (S): H 8.330 8.330 8.245 0.085 RESID 118 (K): N 123.300 123.300 122.452 0.848 RESID 118 (K): HA 4.220 4.220 4.143 0.077 RESID 118 (K): CA 57.900 57.900 58.301 -0.401 RESID 118 (K): CB 32.400 32.400 31.788 0.612 RESID 118 (K): H 7.500 7.500 8.395 -0.895 RESID 119 (I): N 119.000 119.000 120.605 -1.605 RESID 119 (I): HA 3.440 3.440 3.664 -0.224 RESID 119 (I): CA 66.300 66.300 66.051 0.249 RESID 119 (I): CB 37.800 37.800 37.999 -0.199 RESID 119 (I): H 7.620 7.620 8.065 -0.445 RESID 120 (I): N 118.800 118.800 119.338 -0.538 RESID 120 (I): HA 3.440 3.440 3.631 -0.191 RESID 120 (I): CA 66.300 66.300 64.497 1.803 RESID 120 (I): CB 38.300 38.300 38.048 0.251 RESID 120 (I): H 8.400 8.400 8.455 -0.055 RESID 121 (S): N 113.900 113.900 116.437 -2.537 RESID 121 (S): HA 4.190 4.190 4.056 0.134 RESID 121 (S): CA 62.100 62.100 62.533 -0.433 RESID 121 (S): CB 62.500 62.500 62.787 -0.287 RESID 121 (S): H 7.930 7.930 8.166 -0.236 RESID 122 (E): N 119.400 119.400 120.804 -1.404 RESID 122 (E): HA 4.150 4.150 4.154 -0.004 RESID 122 (E): CA 58.600 58.600 58.036 0.563 RESID 122 (E): CB 29.100 29.100 29.142 -0.042 RESID 122 (E): H 8.000 8.000 8.065 -0.065 RESID 123 (I): N 121.600 121.600 121.314 0.286 RESID 123 (I): HA 3.380 3.380 3.389 -0.009 RESID 123 (I): CA 66.100 66.100 66.050 0.050 RESID 123 (I): CB 37.800 37.800 37.459 0.341 RESID 123 (I): H 8.350 8.350 8.398 -0.048 RESID 124 (N): N 116.000 116.000 117.457 -1.457 RESID 124 (N): HA 4.330 4.330 4.230 0.100 RESID 124 (N): CA 56.000 56.000 55.962 0.038 RESID 124 (N): CB 37.700 37.700 37.630 0.070 RESID 124 (N): H 8.240 8.240 8.265 -0.025 RESID 125 (N): N 115.400 115.400 118.732 -3.332 RESID 125 (N): HA 4.640 4.640 4.494 0.146 RESID 125 (N): CA 54.400 54.400 55.656 -1.256 RESID 125 (N): CB 39.200 39.200 38.590 0.610 RESID 125 (N): H 7.950 7.950 8.407 -0.457 RESID 126 (N): N 115.400 115.400 115.288 0.112 RESID 126 (N): HA 5.030 5.030 4.693 0.337 RESID 126 (N): CA 54.300 54.300 55.204 -0.904 RESID 126 (N): CB 42.300 42.300 40.162 2.138 RESID 126 (N): H 7.710 7.710 7.982 -0.272 RESID 127 (I): N 117.300 117.300 118.101 -0.801 RESID 127 (I): HA 4.320 4.320 3.805 0.515 RESID 127 (I): CA 62.300 62.300 64.447 -2.147 RESID 127 (I): CB 39.300 39.300 38.906 0.394 RESID 127 (I): H 7.520 7.520 8.111 -0.591 N HA C CA CB H RESID 11 (T): -4.992 ----- ----- 1.273 -0.057 0.283 RESID 12 (L): -0.689 ----- ----- 3.198 -2.191 0.034 RESID 13 (E): 2.293 -0.616 ----- 1.399 -0.284 0.015 RESID 14 (A): -3.269 -0.040 ----- ----- -0.896 -0.886 RESID 15 (Q): -1.184 ----- ----- 0.279 ----- 0.288 RESID 16 (T): 0.571 ----- ----- 1.650 -0.283 0.221 RESID 17 (Q): -5.380 ----- ----- -1.766 -0.463 -0.338 RESID 18 (G): 3.182 ----- ----- -0.261 ----- 0.095 RESID 19 (P): ----- 0.140 ----- -0.533 0.022 ----- RESID 20 (G): 2.792 ----- ----- -0.649 ----- 0.128 RESID 21 (S): -0.017 0.165 ----- -3.296 0.355 -0.322 RESID 22 (M): 8.941 -0.199 ----- 1.573 -1.749 1.192 RESID 23 (I): 2.796 -0.562 ----- 2.539 -0.437 1.285 RESID 24 (E): 1.935 -0.173 ----- 1.436 -0.572 -0.381 RESID 25 (Q): 3.692 0.141 ----- 1.078 0.042 0.423 RESID 26 (I): 1.907 -0.305 ----- 0.310 0.548 -0.452 RESID 27 (G): 0.579 ----- ----- -0.825 ----- -0.066 RESID 28 (D): -2.474 0.175 ----- -0.517 0.949 -0.369 RESID 29 (S): -0.404 0.131 ----- 0.159 -0.173 0.049 RESID 30 (E): -1.030 0.067 ----- -0.457 1.960 -0.058 RESID 31 (F): -1.149 -0.275 ----- 0.992 1.845 -0.995 RESID 32 (D): 0.685 0.768 ----- -1.627 -0.103 0.487 RESID 33 (N): -1.586 -0.131 ----- -0.313 0.878 0.011 RESID 34 (K): -6.135 0.109 ----- -2.220 1.438 -0.388 RESID 35 (V): -4.848 0.694 ----- -2.889 1.257 -0.313 RESID 36 (T): -3.070 -0.441 ----- 1.707 0.648 -1.001 RESID 37 (S): -4.783 0.231 ----- -0.946 0.474 0.288 RESID 38 (C): -0.953 -0.357 ----- 0.865 -0.198 -0.637 RESID 39 (N): 1.130 0.465 ----- -2.437 -0.555 0.044 RESID 40 (D): 0.593 -0.424 ----- -0.045 -1.070 -0.291 RESID 41 (N): -3.472 -0.089 ----- 0.096 0.234 0.649 RESID 42 (I): 2.679 -0.069 ----- -0.460 0.509 -0.116 RESID 43 (L): -1.848 ----- ----- 0.512 1.065 -0.718 RESID 44 (I): 1.347 0.024 ----- 0.766 1.801 0.699 RESID 45 (L): 1.565 -0.002 ----- 0.090 -0.267 0.201 RESID 46 (V): -1.792 -0.394 ----- 0.137 0.049 0.032 RESID 47 (D): -0.704 -0.137 ----- -0.574 -5.054 0.035 RESID 48 (F): -3.135 ----- ----- ----- ----- 0.091 RESID 55 (P): ----- 0.184 ----- 0.318 1.324 ----- RESID 56 (C): -3.564 ----- ----- 4.305 8.447 -0.053 RESID 57 (R): -2.001 ----- ----- -0.158 0.198 -0.323 RESID 58 (S): -1.360 -0.051 ----- 0.033 -0.874 0.310 RESID 59 (L): -2.072 0.410 ----- -1.710 2.259 -0.800 RESID 60 (E): -0.211 ----- ----- ----- ----- -1.074 RESID 61 (P): ----- 0.224 ----- -0.149 -0.427 ----- RESID 62 (Q): -3.381 0.211 ----- -1.041 0.058 -1.011 RESID 63 (L): -0.849 0.070 ----- -0.684 -0.305 -0.490 RESID 64 (E): 0.911 -0.088 ----- -0.020 0.206 0.036 RESID 65 (K): -4.663 -0.251 ----- -0.179 -0.544 -0.872 RESID 66 (L): 0.100 0.249 ----- 0.448 0.081 -0.752 RESID 67 (A): -1.406 -0.070 ----- -0.606 0.055 0.105 RESID 68 (Q): -4.448 0.107 ----- -0.802 0.279 -0.540 RESID 69 (Q): 0.278 0.009 ----- -0.031 0.387 0.098 RESID 70 (Y): 1.990 0.257 ----- ----- 18.575 -0.277 RESID 71 (T): -3.337 0.006 ----- 0.197 0.852 -0.911 RESID 72 (E): -1.760 0.091 ----- -0.300 0.310 -0.114 RESID 73 (N): -2.037 0.091 ----- 0.064 -0.080 -0.195 RESID 74 (V): -0.492 0.653 ----- -1.308 1.437 -0.214 RESID 75 (K): 1.612 -0.118 ----- -0.015 1.121 -0.183 RESID 76 (I): -1.182 -0.023 ----- 0.122 -0.691 -0.023 RESID 77 (Y): -1.112 0.264 ----- -0.288 0.608 -0.278 RESID 80 (N): ----- 0.101 ----- ----- -2.766 ----- RESID 81 (I): ----- 0.964 ----- 0.012 ----- ----- RESID 82 (E): ----- 0.260 ----- -0.468 0.513 ----- RESID 83 (D): -4.676 ----- ----- -1.820 1.824 -1.683 RESID 84 (N): 3.184 0.040 ----- 1.652 2.289 -0.299 RESID 85 (Q): 1.360 0.602 ----- -1.847 2.027 1.492 RESID 86 (D): 6.337 0.111 ----- 1.473 -0.096 1.758 RESID 87 (V): 4.304 -0.311 ----- 0.802 -0.709 0.570 RESID 88 (A): 0.539 -0.439 ----- -0.828 -0.396 0.995 RESID 89 (T): -1.378 0.004 ----- -0.198 0.141 0.559 RESID 90 (Q): 2.397 -0.129 ----- 0.347 -0.681 0.300 RESID 91 (Y): -4.059 0.160 ----- 0.005 -0.431 -0.448 RESID 92 (G): 1.719 ----- ----- 2.378 ----- -0.211 RESID 93 (V): -0.318 0.015 ----- 0.003 -0.330 0.345 RESID 94 (S): 0.425 -0.068 ----- -0.597 -0.004 0.027 RESID 95 (A): 0.628 -0.063 ----- 0.512 0.724 0.389 RESID 96 (I): -7.887 ----- ----- ----- ----- -0.395 RESID 98 (T): ----- 0.188 ----- 1.713 2.049 ----- RESID 99 (I): -2.708 0.955 ----- -1.684 1.151 0.033 RESID 100 (L): -2.595 0.675 ----- -1.385 2.849 -0.093 RESID 101 (M): -0.992 0.828 ----- -0.311 -1.005 -0.156 RESID 102 (F): 5.624 0.488 ----- -0.771 1.044 0.806 RESID 103 (K): -3.091 -0.502 ----- 1.775 1.482 -0.330 RESID 104 (N): 4.418 ----- ----- -0.093 -0.837 1.083 RESID 105 (G): 1.193 ----- ----- 1.025 ----- 1.251 RESID 106 (K): -1.651 0.249 ----- -1.352 0.722 -0.090 RESID 107 (K): 2.571 -0.748 ----- -0.471 -0.995 0.393 RESID 108 (L): 8.687 -0.113 ----- 2.052 -1.023 0.787 RESID 109 (S): -7.196 0.089 ----- -1.021 0.467 -1.047 RESID 110 (Q): 1.060 0.509 ----- -0.784 -0.257 -0.089 RESID 111 (V): -4.674 0.063 ----- 0.537 2.790 0.029 RESID 112 (I): 0.488 ----- ----- 0.506 1.723 0.524 RESID 113 (G): -0.969 ----- ----- -0.514 ----- -0.093 RESID 114 (A): -3.251 -0.011 ----- -1.096 0.404 0.040 RESID 115 (D): -2.786 -0.110 ----- -0.511 -1.624 -0.245 RESID 116 (I): 0.019 0.189 ----- -2.540 0.460 0.084 RESID 117 (S): 1.955 0.129 ----- 0.022 -0.711 0.085 RESID 118 (K): 0.848 0.077 ----- -0.401 0.612 -0.895 RESID 119 (I): -1.605 -0.224 ----- 0.249 -0.199 -0.445 RESID 120 (I): -0.538 -0.191 ----- 1.803 0.251 -0.055 RESID 121 (S): -2.537 0.134 ----- -0.433 -0.287 -0.236 RESID 122 (E): -1.404 -0.004 ----- 0.563 -0.042 -0.065 RESID 123 (I): 0.286 -0.009 ----- 0.050 0.341 -0.048 RESID 124 (N): -1.457 0.100 ----- 0.038 0.070 -0.025 RESID 125 (N): -3.332 0.146 ----- -1.256 0.610 -0.457 RESID 126 (N): 0.112 0.337 ----- -0.904 2.138 -0.272 RESID 127 (I): -0.801 0.515 ----- -2.147 0.394 -0.591 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 102 Average Difference: 0.576 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 100 Average Difference: -0.088 +/- 0.340 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: 1.247 ppm Count: 103 Average Difference: 0.069 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 2.379 ppm Count: 97 Average Difference: -0.491 +/- 2.340 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 102 Average Difference: 0.049 +/- 0.575 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 114.113 -4.313 RESID 10 (G): CA 45.100 45.100 44.314 0.786 RESID 10 (G): H 8.490 8.490 7.993 0.497 RESID 11 (T): N 113.600 113.600 115.367 -1.767 RESID 11 (T): CA 62.100 62.100 62.210 -0.110 RESID 11 (T): CB 69.900 69.900 70.655 -0.755 RESID 11 (T): H 8.100 8.100 8.287 -0.187 RESID 12 (L): N 124.000 124.000 127.383 -3.383 RESID 12 (L): CA 55.300 55.300 53.606 1.694 RESID 12 (L): CB 42.200 42.200 45.272 -3.072 RESID 12 (L): H 8.390 8.390 8.295 0.095 RESID 13 (E): N 121.400 121.400 119.653 1.747 RESID 13 (E): HA 4.220 4.220 4.532 -0.312 RESID 13 (E): CA 56.900 56.900 55.523 1.377 RESID 13 (E): CB 29.900 29.900 30.746 -0.846 RESID 13 (E): H 8.440 8.440 8.044 0.396 RESID 14 (A): N 124.200 124.200 121.708 2.492 RESID 14 (A): HA 4.300 4.300 4.437 -0.137 RESID 14 (A): CB 19.100 19.100 19.842 -0.742 RESID 14 (A): H 8.290 8.290 8.125 0.165 RESID 15 (Q): N 119.000 119.000 119.640 -0.640 RESID 15 (Q): CA 55.800 55.800 54.932 0.868 RESID 15 (Q): H 8.380 8.380 7.919 0.461 RESID 16 (T): N 114.800 114.800 116.317 -1.517 RESID 16 (T): CA 62.000 62.000 64.011 -2.011 RESID 16 (T): CB 69.900 69.900 69.285 0.615 RESID 16 (T): H 8.190 8.190 8.238 -0.048 RESID 17 (Q): N 122.300 122.300 120.246 2.054 RESID 17 (Q): CA 55.700 55.700 54.779 0.921 RESID 17 (Q): CB 29.200 29.200 29.964 -0.764 RESID 17 (Q): H 8.450 8.450 7.714 0.736 RESID 18 (G): N 110.500 110.500 107.568 2.932 RESID 18 (G): CA 44.500 44.500 43.696 0.804 RESID 18 (G): H 8.370 8.370 8.775 -0.405 RESID 19 (P): HA 4.440 4.440 4.445 -0.005 RESID 19 (P): CA 63.400 63.400 62.970 0.430 RESID 19 (P): CB 32.100 32.100 32.274 -0.174 RESID 20 (G): N 109.800 109.800 109.744 0.056 RESID 20 (G): CA 45.000 45.000 45.266 -0.266 RESID 20 (G): H 8.620 8.620 8.194 0.426 RESID 21 (S): N 114.600 114.600 114.376 0.224 RESID 21 (S): HA 4.510 4.510 4.252 0.258 RESID 21 (S): CA 57.400 57.400 57.901 -0.501 RESID 21 (S): CB 64.000 64.000 64.141 -0.141 RESID 21 (S): H 8.100 8.100 7.839 0.261 RESID 22 (M): N 124.500 124.500 119.094 5.406 RESID 22 (M): HA 4.470 4.470 4.206 0.264 RESID 22 (M): CA 55.800 55.800 56.535 -0.735 RESID 22 (M): CB 32.600 32.600 32.334 0.266 RESID 22 (M): H 9.480 9.480 8.305 1.175 RESID 23 (I): N 122.400 122.400 118.877 3.523 RESID 23 (I): HA 4.020 4.020 3.783 0.237 RESID 23 (I): CA 60.500 60.500 59.817 0.683 RESID 23 (I): CB 37.600 37.600 35.528 2.072 RESID 23 (I): H 8.510 8.510 7.928 0.582 RESID 24 (E): N 129.200 129.200 128.259 0.941 RESID 24 (E): HA 4.370 4.370 4.281 0.089 RESID 24 (E): CA 56.300 56.300 56.205 0.095 RESID 24 (E): CB 31.500 31.500 31.703 -0.203 RESID 24 (E): H 8.180 8.180 8.151 0.029 RESID 25 (Q): N 124.600 124.600 120.967 3.633 RESID 25 (Q): HA 5.120 5.120 4.840 0.280 RESID 25 (Q): CA 55.400 55.400 54.433 0.967 RESID 25 (Q): CB 30.500 30.500 30.634 -0.134 RESID 25 (Q): H 8.820 8.820 8.437 0.383 RESID 26 (I): N 118.700 118.700 115.784 2.916 RESID 26 (I): HA 4.820 4.820 4.891 -0.071 RESID 26 (I): CA 59.400 59.400 59.803 -0.403 RESID 26 (I): CB 42.900 42.900 41.614 1.286 RESID 26 (I): H 8.810 8.810 9.160 -0.350 RESID 27 (G): N 107.400 107.400 106.381 1.019 RESID 27 (G): CA 43.200 43.200 44.160 -0.960 RESID 27 (G): H 8.200 8.200 8.341 -0.141 RESID 28 (D): N 119.000 119.000 119.329 -0.329 RESID 28 (D): HA 4.420 4.420 4.378 0.042 RESID 28 (D): CA 57.900 57.900 57.932 -0.032 RESID 28 (D): CB 42.200 42.200 40.522 1.678 RESID 28 (D): H 8.130 8.130 8.827 -0.697 RESID 29 (S): N 112.100 112.100 115.548 -3.448 RESID 29 (S): HA 4.320 4.320 4.305 0.015 RESID 29 (S): CA 60.800 60.800 61.463 -0.663 RESID 29 (S): CB 62.700 62.700 62.685 0.015 RESID 29 (S): H 8.750 8.750 8.772 -0.022 RESID 30 (E): N 119.000 119.000 120.782 -1.782 RESID 30 (E): HA 4.590 4.590 4.348 0.242 RESID 30 (E): CA 56.300 56.300 56.803 -0.503 RESID 30 (E): CB 31.700 31.700 29.067 2.633 RESID 30 (E): H 7.660 7.660 8.406 -0.746 RESID 31 (F): N 121.100 121.100 122.814 -1.714 RESID 31 (F): HA 3.580 3.580 3.941 -0.361 RESID 31 (F): CA 63.200 63.200 61.906 1.294 RESID 31 (F): CB 40.800 40.800 38.919 1.881 RESID 31 (F): H 7.510 7.510 8.047 -0.537 RESID 32 (D): N 118.500 118.500 118.960 -0.460 RESID 32 (D): HA 4.650 4.650 3.970 0.680 RESID 32 (D): CA 56.700 56.700 57.515 -0.815 RESID 32 (D): CB 40.300 40.300 40.789 -0.489 RESID 32 (D): H 8.890 8.890 7.909 0.981 RESID 33 (N): N 117.100 117.100 118.919 -1.819 RESID 33 (N): HA 4.200 4.200 4.303 -0.103 RESID 33 (N): CA 56.100 56.100 55.959 0.140 RESID 33 (N): CB 39.100 39.100 38.252 0.848 RESID 33 (N): H 8.330 8.330 7.741 0.589 RESID 34 (K): N 112.900 112.900 117.827 -4.927 RESID 34 (K): HA 4.020 4.020 4.077 -0.057 RESID 34 (K): CA 56.400 56.400 57.481 -1.081 RESID 34 (K): CB 33.100 33.100 31.997 1.103 RESID 34 (K): H 7.740 7.740 7.997 -0.257 RESID 35 (V): N 114.600 114.600 118.560 -3.960 RESID 35 (V): HA 4.060 4.060 3.455 0.605 RESID 35 (V): CA 63.800 63.800 66.218 -2.417 RESID 35 (V): CB 32.400 32.400 31.203 1.198 RESID 35 (V): H 7.690 7.690 7.909 -0.219 RESID 36 (T): N 110.000 110.000 111.721 -1.721 RESID 36 (T): HA 3.720 3.720 4.089 -0.369 RESID 36 (T): CA 65.300 65.300 65.316 -0.016 RESID 36 (T): CB 68.200 68.200 69.023 -0.824 RESID 36 (T): H 7.030 7.030 8.147 -1.117 RESID 37 (S): N 113.600 113.600 116.469 -2.869 RESID 37 (S): HA 4.470 4.470 4.327 0.143 RESID 37 (S): CA 58.800 58.800 58.792 0.008 RESID 37 (S): CB 63.400 63.400 62.875 0.525 RESID 37 (S): H 8.350 8.350 7.964 0.386 RESID 38 (C): N 120.000 120.000 119.865 0.135 RESID 38 (C): HA 4.080 4.080 4.359 -0.279 RESID 38 (C): CA 59.800 59.800 58.399 1.401 RESID 38 (C): CB 27.900 27.900 28.978 -1.078 RESID 38 (C): H 6.810 6.810 7.727 -0.917 RESID 39 (N): N 124.300 124.300 122.150 2.150 RESID 39 (N): HA 5.110 5.110 4.505 0.605 RESID 39 (N): CA 52.500 52.500 55.939 -3.439 RESID 39 (N): CB 38.600 38.600 38.726 -0.126 RESID 39 (N): H 8.750 8.750 8.708 0.042 RESID 40 (D): N 119.000 119.000 116.266 2.734 RESID 40 (D): HA 4.590 4.590 4.631 -0.041 RESID 40 (D): CA 53.400 53.400 53.695 -0.295 RESID 40 (D): CB 42.100 42.100 42.228 -0.128 RESID 40 (D): H 7.720 7.720 7.927 -0.207 RESID 41 (N): N 115.300 115.300 116.997 -1.697 RESID 41 (N): HA 4.180 4.180 4.372 -0.192 RESID 41 (N): CA 54.400 54.400 54.529 -0.129 RESID 41 (N): CB 37.900 37.900 38.324 -0.424 RESID 41 (N): H 9.750 9.750 8.571 1.179 RESID 42 (I): N 120.800 120.800 119.481 1.319 RESID 42 (I): HA 4.020 4.020 4.203 -0.183 RESID 42 (I): CA 59.500 59.500 60.088 -0.588 RESID 42 (I): CB 37.500 37.500 36.194 1.306 RESID 42 (I): H 7.860 7.860 7.740 0.120 RESID 43 (L): N 128.500 128.500 130.506 -2.006 RESID 43 (L): CA 54.600 54.600 54.627 -0.028 RESID 43 (L): CB 42.500 42.500 41.398 1.101 RESID 43 (L): H 8.140 8.140 8.885 -0.745 RESID 44 (I): N 128.800 128.800 127.541 1.259 RESID 44 (I): HA 5.050 5.050 5.265 -0.215 RESID 44 (I): CA 60.000 60.000 60.395 -0.395 RESID 44 (I): CB 40.100 40.100 40.153 -0.053 RESID 44 (I): H 9.650 9.650 9.123 0.527 RESID 45 (L): N 129.500 129.500 127.778 1.722 RESID 45 (L): HA 5.280 5.280 5.158 0.122 RESID 45 (L): CA 54.100 54.100 53.935 0.165 RESID 45 (L): CB 45.000 45.000 44.883 0.117 RESID 45 (L): H 9.390 9.390 8.957 0.433 RESID 46 (V): N 120.100 120.100 122.478 -2.378 RESID 46 (V): HA 4.600 4.600 5.007 -0.407 RESID 46 (V): CA 61.300 61.300 61.373 -0.073 RESID 46 (V): CB 33.600 33.600 33.884 -0.284 RESID 46 (V): H 9.450 9.450 9.238 0.212 RESID 47 (D): N 125.600 125.600 128.105 -2.505 RESID 47 (D): HA 5.170 5.170 4.924 0.246 RESID 47 (D): CA 52.000 52.000 53.185 -1.185 RESID 47 (D): CB 38.600 38.600 41.613 -3.013 RESID 47 (D): H 9.280 9.280 8.805 0.475 RESID 48 (F): N 118.100 118.100 121.436 -3.336 RESID 48 (F): H 8.750 8.750 8.658 0.092 RESID 55 (P): HA 4.500 4.500 4.183 0.317 RESID 55 (P): CA 64.800 64.800 64.571 0.229 RESID 55 (P): CB 32.300 32.300 31.173 1.127 RESID 56 (C): N 110.000 110.000 115.572 -5.572 RESID 56 (C): CA 64.600 64.600 61.746 2.854 RESID 56 (C): CB 34.700 34.700 25.773 8.927 RESID 56 (C): H 8.250 8.250 7.698 0.552 RESID 57 (R): N 120.300 120.300 119.595 0.705 RESID 57 (R): CA 58.900 58.900 58.893 0.007 RESID 57 (R): CB 29.600 29.600 29.411 0.189 RESID 57 (R): H 7.990 7.990 7.637 0.353 RESID 58 (S): N 113.600 113.600 115.301 -1.701 RESID 58 (S): HA 4.330 4.330 4.449 -0.119 RESID 58 (S): CA 60.700 60.700 60.651 0.049 RESID 58 (S): CB 62.800 62.800 63.723 -0.923 RESID 58 (S): H 8.000 8.000 7.848 0.152 RESID 59 (L): N 120.600 120.600 123.048 -2.448 RESID 59 (L): HA 4.400 4.400 4.033 0.367 RESID 59 (L): CA 56.100 56.100 57.986 -1.886 RESID 59 (L): CB 43.300 43.300 41.168 2.132 RESID 59 (L): H 7.510 7.510 7.334 0.176 RESID 60 (E): N 118.700 118.700 118.560 0.140 RESID 60 (E): H 7.340 7.340 8.152 -0.812 RESID 61 (P): HA 4.410 4.410 4.291 0.119 RESID 61 (P): CA 65.600 65.600 65.466 0.134 RESID 61 (P): CB 30.900 30.900 31.218 -0.318 RESID 62 (Q): N 115.100 115.100 119.439 -4.339 RESID 62 (Q): HA 4.200 4.200 4.075 0.125 RESID 62 (Q): CA 58.100 58.100 59.508 -1.408 RESID 62 (Q): CB 28.500 28.500 28.547 -0.046 RESID 62 (Q): H 7.120 7.120 8.158 -1.038 RESID 63 (L): N 120.000 120.000 120.460 -0.460 RESID 63 (L): HA 3.990 3.990 3.939 0.051 RESID 63 (L): CA 57.400 57.400 58.011 -0.611 RESID 63 (L): CB 41.400 41.400 41.556 -0.156 RESID 63 (L): H 8.150 8.150 8.795 -0.645 RESID 64 (E): N 119.000 119.000 118.727 0.273 RESID 64 (E): HA 3.840 3.840 3.931 -0.091 RESID 64 (E): CA 59.600 59.600 60.053 -0.453 RESID 64 (E): CB 29.400 29.400 29.141 0.259 RESID 64 (E): H 8.280 8.280 8.340 -0.060 RESID 65 (K): N 117.000 117.000 121.190 -4.190 RESID 65 (K): HA 4.080 4.080 4.062 0.018 RESID 65 (K): CA 59.100 59.100 59.436 -0.336 RESID 65 (K): CB 32.000 32.000 32.352 -0.352 RESID 65 (K): H 7.170 7.170 7.967 -0.797 RESID 66 (L): N 119.700 119.700 119.043 0.657 RESID 66 (L): HA 4.210 4.210 3.989 0.221 RESID 66 (L): CA 57.900 57.900 57.418 0.482 RESID 66 (L): CB 41.700 41.700 41.617 0.083 RESID 66 (L): H 7.650 7.650 8.316 -0.666 RESID 67 (A): N 120.800 120.800 122.994 -2.194 RESID 67 (A): HA 3.860 3.860 3.931 -0.071 RESID 67 (A): CA 54.700 54.700 55.207 -0.507 RESID 67 (A): CB 18.100 18.100 18.263 -0.163 RESID 67 (A): H 8.470 8.470 8.365 0.105 RESID 68 (Q): N 113.200 113.200 116.800 -3.600 RESID 68 (Q): HA 4.060 4.060 3.959 0.101 RESID 68 (Q): CA 57.700 57.700 58.363 -0.663 RESID 68 (Q): CB 28.900 28.900 28.790 0.110 RESID 68 (Q): H 7.370 7.370 8.226 -0.856 RESID 69 (Q): N 119.500 119.500 117.381 2.119 RESID 69 (Q): HA 4.030 4.030 4.100 -0.070 RESID 69 (Q): CA 57.900 57.900 57.706 0.194 RESID 69 (Q): CB 29.000 29.000 28.887 0.113 RESID 69 (Q): H 7.960 7.960 7.868 0.092 RESID 70 (Y): N 117.200 117.200 115.090 2.110 RESID 70 (Y): HA 4.990 4.990 4.732 0.258 RESID 70 (Y): CB 57.200 57.200 38.461 18.739 RESID 70 (Y): H 7.970 7.970 8.291 -0.321 RESID 71 (T): N 112.100 112.100 116.207 -4.107 RESID 71 (T): HA 4.190 4.190 4.192 -0.002 RESID 71 (T): CA 64.800 64.800 65.086 -0.286 RESID 71 (T): CB 69.300 69.300 68.654 0.646 RESID 71 (T): H 7.100 7.100 8.163 -1.063 RESID 72 (E): N 117.400 117.400 119.109 -1.709 RESID 72 (E): HA 4.300 4.300 4.120 0.180 RESID 72 (E): CA 58.200 58.200 58.789 -0.589 RESID 72 (E): CB 30.200 30.200 29.405 0.795 RESID 72 (E): H 8.620 8.620 8.841 -0.221 RESID 73 (N): N 113.100 113.100 113.639 -0.539 RESID 73 (N): HA 5.000 5.000 5.012 -0.012 RESID 73 (N): CA 54.100 54.100 52.628 1.472 RESID 73 (N): CB 41.300 41.300 41.247 0.053 RESID 73 (N): H 8.030 8.030 8.350 -0.320 RESID 74 (V): N 119.300 119.300 120.587 -1.287 RESID 74 (V): HA 5.550 5.550 5.071 0.479 RESID 74 (V): CA 60.000 60.000 60.873 -0.873 RESID 74 (V): CB 35.900 35.900 34.590 1.310 RESID 74 (V): H 7.920 7.920 8.101 -0.181 RESID 75 (K): N 127.500 127.500 127.048 0.452 RESID 75 (K): HA 4.560 4.560 4.644 -0.084 RESID 75 (K): CA 54.200 54.200 54.517 -0.316 RESID 75 (K): CB 36.400 36.400 35.755 0.645 RESID 75 (K): H 8.690 8.690 8.866 -0.176 RESID 76 (I): N 123.000 123.000 124.253 -1.253 RESID 76 (I): HA 4.600 4.600 4.532 0.068 RESID 76 (I): CA 60.500 60.500 60.071 0.429 RESID 76 (I): CB 38.600 38.600 39.616 -1.016 RESID 76 (I): H 8.760 8.760 8.398 0.362 RESID 77 (Y): N 124.500 124.500 124.261 0.239 RESID 77 (Y): HA 5.680 5.680 5.106 0.574 RESID 77 (Y): CA 55.700 55.700 56.363 -0.663 RESID 77 (Y): CB 43.700 43.700 42.706 0.994 RESID 77 (Y): H 9.060 9.060 9.145 -0.085 RESID 80 (N): HA 4.890 4.890 4.965 -0.075 RESID 80 (N): CB 36.900 36.900 39.358 -2.458 RESID 81 (I): HA 4.980 4.980 4.072 0.908 RESID 81 (I): CA 62.600 62.600 61.665 0.935 RESID 82 (E): HA 4.220 4.220 4.000 0.220 RESID 82 (E): CA 58.900 58.900 58.941 -0.041 RESID 82 (E): CB 29.700 29.700 29.322 0.378 RESID 83 (D): N 113.800 113.800 119.561 -5.761 RESID 83 (D): CA 53.800 53.800 56.524 -2.724 RESID 83 (D): CB 42.900 42.900 40.555 2.345 RESID 83 (D): H 6.780 6.780 8.388 -1.608 RESID 84 (N): N 118.400 118.400 120.193 -1.793 RESID 84 (N): HA 5.030 5.030 4.647 0.383 RESID 84 (N): CA 53.800 53.800 52.444 1.356 RESID 84 (N): CB 41.700 41.700 37.343 4.357 RESID 84 (N): H 7.590 7.590 8.096 -0.506 RESID 85 (Q): N 122.200 122.200 120.433 1.767 RESID 85 (Q): HA 4.730 4.730 3.969 0.761 RESID 85 (Q): CA 56.300 56.300 59.010 -2.709 RESID 85 (Q): CB 30.800 30.800 28.517 2.283 RESID 85 (Q): H 9.040 9.040 7.703 1.337 RESID 86 (D): N 126.100 126.100 119.361 6.739 RESID 86 (D): HA 4.410 4.410 4.137 0.273 RESID 86 (D): CA 58.800 58.800 57.331 1.468 RESID 86 (D): CB 40.200 40.200 40.139 0.061 RESID 86 (D): H 10.270 10.270 8.159 2.111 RESID 87 (V): N 123.900 123.900 119.116 4.784 RESID 87 (V): HA 3.500 3.500 3.758 -0.258 RESID 87 (V): CA 66.700 66.700 65.859 0.841 RESID 87 (V): CB 30.600 30.600 30.540 0.060 RESID 87 (V): H 8.130 8.130 7.430 0.700 RESID 88 (A): N 121.700 121.700 122.240 -0.540 RESID 88 (A): HA 3.520 3.520 4.099 -0.579 RESID 88 (A): CA 55.000 55.000 55.545 -0.545 RESID 88 (A): CB 17.400 17.400 18.450 -1.050 RESID 88 (A): H 9.240 9.240 8.176 1.064 RESID 89 (T): N 113.300 113.300 114.566 -1.266 RESID 89 (T): HA 3.960 3.960 3.990 -0.030 RESID 89 (T): CA 66.500 66.500 66.261 0.239 RESID 89 (T): CB 68.600 68.600 68.784 -0.184 RESID 89 (T): H 8.010 8.010 7.694 0.316 RESID 90 (Q): N 123.700 123.700 119.574 4.126 RESID 90 (Q): HA 3.850 3.850 4.168 -0.318 RESID 90 (Q): CA 59.000 59.000 58.212 0.788 RESID 90 (Q): CB 28.100 28.100 28.808 -0.709 RESID 90 (Q): H 8.210 8.210 8.573 -0.363 RESID 91 (Y): N 112.700 112.700 116.958 -4.258 RESID 91 (Y): HA 4.440 4.440 4.518 -0.078 RESID 91 (Y): CA 59.100 59.100 58.760 0.340 RESID 91 (Y): CB 38.600 38.600 39.066 -0.466 RESID 91 (Y): H 7.780 7.780 8.154 -0.374 RESID 92 (G): N 110.000 110.000 108.409 1.591 RESID 92 (G): CA 47.200 47.200 45.227 1.973 RESID 92 (G): H 7.660 7.660 7.952 -0.292 RESID 93 (V): N 121.400 121.400 119.903 1.497 RESID 93 (V): HA 3.880 3.880 3.715 0.165 RESID 93 (V): CA 63.000 63.000 63.028 -0.028 RESID 93 (V): CB 30.600 30.600 30.865 -0.265 RESID 93 (V): H 8.570 8.570 8.117 0.453 RESID 94 (S): N 122.700 122.700 123.003 -0.303 RESID 94 (S): HA 4.510 4.510 4.222 0.288 RESID 94 (S): CA 57.700 57.700 60.594 -2.894 RESID 94 (S): CB 64.300 64.300 63.485 0.815 RESID 94 (S): H 8.460 8.460 8.362 0.098 RESID 95 (A): N 125.000 125.000 121.784 3.216 RESID 95 (A): HA 4.650 4.650 4.639 0.011 RESID 95 (A): CA 51.500 51.500 50.910 0.590 RESID 95 (A): CB 21.300 21.300 21.372 -0.072 RESID 95 (A): H 7.870 7.870 7.665 0.205 RESID 96 (I): N 113.200 113.200 121.153 -7.953 RESID 96 (I): H 8.420 8.420 8.787 -0.367 RESID 98 (T): HA 5.180 5.180 4.905 0.275 RESID 98 (T): CA 63.600 63.600 61.767 1.833 RESID 98 (T): CB 73.400 73.400 73.051 0.349 RESID 99 (I): N 126.500 126.500 125.628 0.872 RESID 99 (I): HA 5.600 5.600 5.001 0.599 RESID 99 (I): CA 58.500 58.500 59.928 -1.428 RESID 99 (I): CB 40.100 40.100 39.841 0.259 RESID 99 (I): H 9.300 9.300 9.221 0.079 RESID 100 (L): N 125.700 125.700 128.265 -2.565 RESID 100 (L): HA 5.140 5.140 4.522 0.618 RESID 100 (L): CA 53.200 53.200 54.398 -1.198 RESID 100 (L): CB 46.000 46.000 43.335 2.665 RESID 100 (L): H 9.100 9.100 9.109 -0.009 RESID 101 (M): N 117.800 117.800 120.105 -2.305 RESID 101 (M): HA 5.870 5.870 5.024 0.846 RESID 101 (M): CA 54.500 54.500 55.107 -0.607 RESID 101 (M): CB 34.200 34.200 34.524 -0.324 RESID 101 (M): H 8.110 8.110 8.283 -0.173 RESID 102 (F): N 123.300 123.300 117.470 5.830 RESID 102 (F): HA 5.580 5.580 5.130 0.450 RESID 102 (F): CA 56.100 56.100 56.853 -0.753 RESID 102 (F): CB 45.000 45.000 44.095 0.905 RESID 102 (F): H 9.970 9.970 8.977 0.993 RESID 103 (K): N 117.000 117.000 120.721 -3.721 RESID 103 (K): HA 4.590 4.590 5.101 -0.511 RESID 103 (K): CA 57.600 57.600 55.575 2.025 RESID 103 (K): CB 36.900 36.900 35.068 1.832 RESID 103 (K): H 8.640 8.640 8.937 -0.297 RESID 104 (N): N 130.400 130.400 125.661 4.739 RESID 104 (N): CA 54.300 54.300 54.384 -0.084 RESID 104 (N): CB 37.100 37.100 37.538 -0.438 RESID 104 (N): H 10.180 10.180 9.239 0.942 RESID 105 (G): N 103.900 103.900 104.143 -0.243 RESID 105 (G): CA 46.100 46.100 44.960 1.140 RESID 105 (G): H 9.840 9.840 8.080 1.760 RESID 106 (K): N 120.300 120.300 122.689 -2.389 RESID 106 (K): HA 4.730 4.730 4.321 0.409 RESID 106 (K): CA 54.500 54.500 56.355 -1.855 RESID 106 (K): CB 34.400 34.400 33.381 1.019 RESID 106 (K): H 7.840 7.840 7.889 -0.049 RESID 107 (K): N 124.800 124.800 125.217 -0.417 RESID 107 (K): HA 3.620 3.620 4.399 -0.779 RESID 107 (K): CA 56.600 56.600 57.564 -0.964 RESID 107 (K): CB 31.600 31.600 32.828 -1.228 RESID 107 (K): H 8.870 8.870 8.557 0.313 RESID 108 (L): N 128.900 128.900 123.778 5.122 RESID 108 (L): HA 4.440 4.440 4.629 -0.189 RESID 108 (L): CA 55.300 55.300 53.239 2.061 RESID 108 (L): CB 44.200 44.200 45.602 -1.403 RESID 108 (L): H 9.300 9.300 8.493 0.807 RESID 109 (S): N 109.000 109.000 116.405 -7.405 RESID 109 (S): HA 4.550 4.550 4.463 0.087 RESID 109 (S): CA 57.200 57.200 58.605 -1.405 RESID 109 (S): CB 64.500 64.500 63.938 0.562 RESID 109 (S): H 7.260 7.260 8.346 -1.086 RESID 110 (Q): N 120.300 120.300 120.237 0.063 RESID 110 (Q): HA 5.220 5.220 4.774 0.446 RESID 110 (Q): CA 54.500 54.500 54.645 -0.145 RESID 110 (Q): CB 31.900 31.900 32.254 -0.354 RESID 110 (Q): H 8.250 8.250 8.378 -0.128 RESID 111 (V): N 124.000 124.000 126.112 -2.112 RESID 111 (V): HA 4.340 4.340 4.343 -0.003 RESID 111 (V): CA 61.800 61.800 60.643 1.157 RESID 111 (V): CB 34.700 34.700 32.787 1.913 RESID 111 (V): H 9.260 9.260 9.134 0.126 RESID 112 (I): N 129.700 129.700 127.764 1.936 RESID 112 (I): CA 61.300 61.300 60.423 0.877 RESID 112 (I): CB 38.900 38.900 38.091 0.809 RESID 112 (I): H 8.990 8.990 8.504 0.486 RESID 113 (G): N 115.300 115.300 116.792 -1.492 RESID 113 (G): CA 43.800 43.800 44.798 -0.998 RESID 113 (G): H 8.420 8.420 8.658 -0.238 RESID 114 (A): N 120.400 120.400 124.138 -3.738 RESID 114 (A): HA 4.380 4.380 4.396 -0.016 RESID 114 (A): CA 50.600 50.600 51.521 -0.921 RESID 114 (A): CB 18.600 18.600 18.713 -0.113 RESID 114 (A): H 8.400 8.400 8.464 -0.064 RESID 115 (D): N 120.700 120.700 125.581 -4.881 RESID 115 (D): HA 4.770 4.770 4.799 -0.029 RESID 115 (D): CA 52.500 52.500 52.637 -0.137 RESID 115 (D): CB 40.700 40.700 41.871 -1.171 RESID 115 (D): H 7.600 7.600 7.883 -0.283 RESID 116 (I): N 125.900 125.900 126.152 -0.252 RESID 116 (I): HA 4.020 4.020 3.803 0.217 RESID 116 (I): CA 60.900 60.900 62.364 -1.464 RESID 116 (I): CB 38.500 38.500 37.907 0.593 RESID 116 (I): H 8.560 8.560 8.697 -0.137 RESID 117 (S): N 117.900 117.900 115.749 2.151 RESID 117 (S): HA 4.190 4.190 4.089 0.101 RESID 117 (S): CA 61.800 61.800 62.669 -0.869 RESID 117 (S): CB 62.000 62.000 62.801 -0.801 RESID 117 (S): H 8.330 8.330 8.165 0.165 RESID 118 (K): N 123.300 123.300 121.902 1.398 RESID 118 (K): HA 4.220 4.220 4.081 0.139 RESID 118 (K): CA 57.900 57.900 58.491 -0.591 RESID 118 (K): CB 32.400 32.400 31.832 0.568 RESID 118 (K): H 7.500 7.500 7.845 -0.345 RESID 119 (I): N 119.000 119.000 120.240 -1.240 RESID 119 (I): HA 3.440 3.440 3.662 -0.222 RESID 119 (I): CA 66.300 66.300 65.946 0.354 RESID 119 (I): CB 37.800 37.800 38.010 -0.210 RESID 119 (I): H 7.620 7.620 7.960 -0.340 RESID 120 (I): N 118.800 118.800 119.672 -0.872 RESID 120 (I): HA 3.440 3.440 3.663 -0.223 RESID 120 (I): CA 66.300 66.300 64.516 1.784 RESID 120 (I): CB 38.300 38.300 38.018 0.282 RESID 120 (I): H 8.400 8.400 8.575 -0.175 RESID 121 (S): N 113.900 113.900 116.189 -2.289 RESID 121 (S): HA 4.190 4.190 4.053 0.137 RESID 121 (S): CA 62.100 62.100 62.139 -0.039 RESID 121 (S): CB 62.500 62.500 62.765 -0.265 RESID 121 (S): H 7.930 7.930 8.245 -0.315 RESID 122 (E): N 119.400 119.400 120.904 -1.504 RESID 122 (E): HA 4.150 4.150 4.023 0.127 RESID 122 (E): CA 58.600 58.600 58.845 -0.245 RESID 122 (E): CB 29.100 29.100 29.335 -0.235 RESID 122 (E): H 8.000 8.000 8.011 -0.011 RESID 123 (I): N 121.600 121.600 120.999 0.601 RESID 123 (I): HA 3.380 3.380 3.422 -0.042 RESID 123 (I): CA 66.100 66.100 65.873 0.227 RESID 123 (I): CB 37.800 37.800 37.514 0.286 RESID 123 (I): H 8.350 8.350 8.281 0.069 RESID 124 (N): N 116.000 116.000 117.300 -1.300 RESID 124 (N): HA 4.330 4.330 4.237 0.093 RESID 124 (N): CA 56.000 56.000 55.979 0.021 RESID 124 (N): CB 37.700 37.700 37.685 0.015 RESID 124 (N): H 8.240 8.240 8.353 -0.113 RESID 125 (N): N 115.400 115.400 118.186 -2.786 RESID 125 (N): HA 4.640 4.640 4.512 0.128 RESID 125 (N): CA 54.400 54.400 55.450 -1.050 RESID 125 (N): CB 39.200 39.200 38.748 0.452 RESID 125 (N): H 7.950 7.950 8.276 -0.326 RESID 126 (N): N 115.400 115.400 116.006 -0.606 RESID 126 (N): HA 5.030 5.030 4.755 0.275 RESID 126 (N): CA 54.300 54.300 54.642 -0.342 RESID 126 (N): CB 42.300 42.300 39.918 2.382 RESID 126 (N): H 7.710 7.710 8.085 -0.375 RESID 127 (I): N 117.300 117.300 121.058 -3.758 RESID 127 (I): HA 4.320 4.320 3.893 0.427 RESID 127 (I): CA 62.300 62.300 64.257 -1.957 RESID 127 (I): CB 39.300 39.300 38.778 0.522 RESID 127 (I): H 7.520 7.520 8.001 -0.481 N HA C CA CB H RESID 11 (T): -1.767 ----- ----- -0.110 -0.755 -0.187 RESID 12 (L): -3.383 ----- ----- 1.694 -3.072 0.095 RESID 13 (E): 1.747 -0.312 ----- 1.377 -0.846 0.396 RESID 14 (A): 2.492 -0.137 ----- ----- -0.742 0.165 RESID 15 (Q): -0.640 ----- ----- 0.868 ----- 0.461 RESID 16 (T): -1.517 ----- ----- -2.011 0.615 -0.048 RESID 17 (Q): 2.054 ----- ----- 0.921 -0.764 0.736 RESID 18 (G): 2.932 ----- ----- 0.804 ----- -0.405 RESID 19 (P): ----- -0.005 ----- 0.430 -0.174 ----- RESID 20 (G): 0.056 ----- ----- -0.266 ----- 0.426 RESID 21 (S): 0.224 0.258 ----- -0.501 -0.141 0.261 RESID 22 (M): 5.406 0.264 ----- -0.735 0.266 1.175 RESID 23 (I): 3.523 0.237 ----- 0.683 2.072 0.582 RESID 24 (E): 0.941 0.089 ----- 0.095 -0.203 0.029 RESID 25 (Q): 3.633 0.280 ----- 0.967 -0.134 0.383 RESID 26 (I): 2.916 -0.071 ----- -0.403 1.286 -0.350 RESID 27 (G): 1.019 ----- ----- -0.960 ----- -0.141 RESID 28 (D): -0.329 0.042 ----- -0.032 1.678 -0.697 RESID 29 (S): -3.448 0.015 ----- -0.663 0.015 -0.022 RESID 30 (E): -1.782 0.242 ----- -0.503 2.633 -0.746 RESID 31 (F): -1.714 -0.361 ----- 1.294 1.881 -0.537 RESID 32 (D): -0.460 0.680 ----- -0.815 -0.489 0.981 RESID 33 (N): -1.819 -0.103 ----- 0.140 0.848 0.589 RESID 34 (K): -4.927 -0.057 ----- -1.081 1.103 -0.257 RESID 35 (V): -3.960 0.605 ----- -2.417 1.198 -0.219 RESID 36 (T): -1.721 -0.369 ----- -0.016 -0.824 -1.117 RESID 37 (S): -2.869 0.143 ----- 0.008 0.525 0.386 RESID 38 (C): 0.135 -0.279 ----- 1.401 -1.078 -0.917 RESID 39 (N): 2.150 0.605 ----- -3.439 -0.126 0.042 RESID 40 (D): 2.734 -0.041 ----- -0.295 -0.128 -0.207 RESID 41 (N): -1.697 -0.192 ----- -0.129 -0.424 1.179 RESID 42 (I): 1.319 -0.183 ----- -0.588 1.306 0.120 RESID 43 (L): -2.006 ----- ----- -0.028 1.101 -0.745 RESID 44 (I): 1.259 -0.215 ----- -0.395 -0.053 0.527 RESID 45 (L): 1.722 0.122 ----- 0.165 0.117 0.433 RESID 46 (V): -2.378 -0.407 ----- -0.073 -0.284 0.212 RESID 47 (D): -2.505 0.246 ----- -1.185 -3.013 0.475 RESID 48 (F): -3.336 ----- ----- ----- ----- 0.092 RESID 55 (P): ----- 0.317 ----- 0.229 1.127 ----- RESID 56 (C): -5.572 ----- ----- 2.854 8.927 0.552 RESID 57 (R): 0.705 ----- ----- 0.007 0.189 0.353 RESID 58 (S): -1.701 -0.119 ----- 0.049 -0.923 0.152 RESID 59 (L): -2.448 0.367 ----- -1.886 2.132 0.176 RESID 60 (E): 0.140 ----- ----- ----- ----- -0.812 RESID 61 (P): ----- 0.119 ----- 0.134 -0.318 ----- RESID 62 (Q): -4.339 0.125 ----- -1.408 -0.046 -1.038 RESID 63 (L): -0.460 0.051 ----- -0.611 -0.156 -0.645 RESID 64 (E): 0.273 -0.091 ----- -0.453 0.259 -0.060 RESID 65 (K): -4.190 0.018 ----- -0.336 -0.352 -0.797 RESID 66 (L): 0.657 0.221 ----- 0.482 0.083 -0.666 RESID 67 (A): -2.194 -0.071 ----- -0.507 -0.163 0.105 RESID 68 (Q): -3.600 0.101 ----- -0.663 0.110 -0.856 RESID 69 (Q): 2.119 -0.070 ----- 0.194 0.113 0.092 RESID 70 (Y): 2.110 0.258 ----- ----- 18.739 -0.321 RESID 71 (T): -4.107 -0.002 ----- -0.286 0.646 -1.063 RESID 72 (E): -1.709 0.180 ----- -0.589 0.795 -0.221 RESID 73 (N): -0.539 -0.012 ----- 1.472 0.053 -0.320 RESID 74 (V): -1.287 0.479 ----- -0.873 1.310 -0.181 RESID 75 (K): 0.452 -0.084 ----- -0.316 0.645 -0.176 RESID 76 (I): -1.253 0.068 ----- 0.429 -1.016 0.362 RESID 77 (Y): 0.239 0.574 ----- -0.663 0.994 -0.085 RESID 80 (N): ----- -0.075 ----- ----- -2.458 ----- RESID 81 (I): ----- 0.908 ----- 0.935 ----- ----- RESID 82 (E): ----- 0.220 ----- -0.041 0.378 ----- RESID 83 (D): -5.761 ----- ----- -2.724 2.345 -1.608 RESID 84 (N): -1.793 0.383 ----- 1.356 4.357 -0.506 RESID 85 (Q): 1.767 0.761 ----- -2.709 2.283 1.337 RESID 86 (D): 6.739 0.273 ----- 1.468 0.061 2.111 RESID 87 (V): 4.784 -0.258 ----- 0.841 0.060 0.700 RESID 88 (A): -0.540 -0.579 ----- -0.545 -1.050 1.064 RESID 89 (T): -1.266 -0.030 ----- 0.239 -0.184 0.316 RESID 90 (Q): 4.126 -0.318 ----- 0.788 -0.709 -0.363 RESID 91 (Y): -4.258 -0.078 ----- 0.340 -0.466 -0.374 RESID 92 (G): 1.591 ----- ----- 1.973 ----- -0.292 RESID 93 (V): 1.497 0.165 ----- -0.028 -0.265 0.453 RESID 94 (S): -0.303 0.288 ----- -2.894 0.815 0.098 RESID 95 (A): 3.216 0.011 ----- 0.590 -0.072 0.205 RESID 96 (I): -7.953 ----- ----- ----- ----- -0.367 RESID 98 (T): ----- 0.275 ----- 1.833 0.349 ----- RESID 99 (I): 0.872 0.599 ----- -1.428 0.259 0.079 RESID 100 (L): -2.565 0.618 ----- -1.198 2.665 -0.009 RESID 101 (M): -2.305 0.846 ----- -0.607 -0.324 -0.173 RESID 102 (F): 5.830 0.450 ----- -0.753 0.905 0.993 RESID 103 (K): -3.721 -0.511 ----- 2.025 1.832 -0.297 RESID 104 (N): 4.739 ----- ----- -0.084 -0.438 0.942 RESID 105 (G): -0.243 ----- ----- 1.140 ----- 1.760 RESID 106 (K): -2.389 0.409 ----- -1.855 1.019 -0.049 RESID 107 (K): -0.417 -0.779 ----- -0.964 -1.228 0.313 RESID 108 (L): 5.122 -0.189 ----- 2.061 -1.403 0.807 RESID 109 (S): -7.405 0.087 ----- -1.405 0.562 -1.086 RESID 110 (Q): 0.063 0.446 ----- -0.145 -0.354 -0.128 RESID 111 (V): -2.112 -0.003 ----- 1.157 1.913 0.126 RESID 112 (I): 1.936 ----- ----- 0.877 0.809 0.486 RESID 113 (G): -1.492 ----- ----- -0.998 ----- -0.238 RESID 114 (A): -3.738 -0.016 ----- -0.921 -0.113 -0.064 RESID 115 (D): -4.881 -0.029 ----- -0.137 -1.171 -0.283 RESID 116 (I): -0.252 0.217 ----- -1.464 0.593 -0.137 RESID 117 (S): 2.151 0.101 ----- -0.869 -0.801 0.165 RESID 118 (K): 1.398 0.139 ----- -0.591 0.568 -0.345 RESID 119 (I): -1.240 -0.222 ----- 0.354 -0.210 -0.340 RESID 120 (I): -0.872 -0.223 ----- 1.784 0.282 -0.175 RESID 121 (S): -2.289 0.137 ----- -0.039 -0.265 -0.315 RESID 122 (E): -1.504 0.127 ----- -0.245 -0.235 -0.011 RESID 123 (I): 0.601 -0.042 ----- 0.227 0.286 0.069 RESID 124 (N): -1.300 0.093 ----- 0.021 0.015 -0.113 RESID 125 (N): -2.786 0.128 ----- -1.050 0.452 -0.326 RESID 126 (N): -0.606 0.275 ----- -0.342 2.382 -0.375 RESID 127 (I): -3.758 0.427 ----- -1.957 0.522 -0.481 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 102 Average Difference: 0.572 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 100 Average Difference: -0.104 +/- 0.324 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: 1.141 ppm Count: 103 Average Difference: 0.133 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 2.406 ppm Count: 97 Average Difference: -0.521 +/- 2.361 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 102 Average Difference: -0.017 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 110.473 -0.673 RESID 10 (G): CA 45.100 45.100 44.632 0.468 RESID 10 (G): H 8.490 8.490 8.522 -0.032 RESID 11 (T): N 113.600 113.600 113.274 0.326 RESID 11 (T): CA 62.100 62.100 62.530 -0.430 RESID 11 (T): CB 69.900 69.900 69.069 0.831 RESID 11 (T): H 8.100 8.100 8.085 0.015 RESID 12 (L): N 124.000 124.000 120.124 3.876 RESID 12 (L): CA 55.300 55.300 54.157 1.143 RESID 12 (L): CB 42.200 42.200 43.521 -1.321 RESID 12 (L): H 8.390 8.390 7.652 0.738 RESID 13 (E): N 121.400 121.400 123.032 -1.632 RESID 13 (E): HA 4.220 4.220 4.230 -0.010 RESID 13 (E): CA 56.900 56.900 57.611 -0.711 RESID 13 (E): CB 29.900 29.900 30.008 -0.108 RESID 13 (E): H 8.440 8.440 8.929 -0.489 RESID 14 (A): N 124.200 124.200 121.353 2.847 RESID 14 (A): HA 4.300 4.300 4.461 -0.161 RESID 14 (A): CB 19.100 19.100 20.186 -1.085 RESID 14 (A): H 8.290 8.290 7.620 0.670 RESID 15 (Q): N 119.000 119.000 119.642 -0.642 RESID 15 (Q): CA 55.800 55.800 55.048 0.752 RESID 15 (Q): H 8.380 8.380 8.343 0.037 RESID 16 (T): N 114.800 114.800 113.654 1.146 RESID 16 (T): CA 62.000 62.000 62.604 -0.604 RESID 16 (T): CB 69.900 69.900 69.382 0.518 RESID 16 (T): H 8.190 8.190 8.163 0.027 RESID 17 (Q): N 122.300 122.300 120.609 1.691 RESID 17 (Q): CA 55.700 55.700 55.670 0.030 RESID 17 (Q): CB 29.200 29.200 27.155 2.045 RESID 17 (Q): H 8.450 8.450 8.365 0.085 RESID 18 (G): N 110.500 110.500 108.722 1.778 RESID 18 (G): CA 44.500 44.500 43.778 0.722 RESID 18 (G): H 8.370 8.370 8.236 0.134 RESID 19 (P): HA 4.440 4.440 4.509 -0.069 RESID 19 (P): CA 63.400 63.400 62.315 1.085 RESID 19 (P): CB 32.100 32.100 32.486 -0.386 RESID 20 (G): N 109.800 109.800 108.041 1.759 RESID 20 (G): CA 45.000 45.000 44.564 0.436 RESID 20 (G): H 8.620 8.620 8.609 0.011 RESID 21 (S): N 114.600 114.600 115.050 -0.450 RESID 21 (S): HA 4.510 4.510 4.058 0.452 RESID 21 (S): CA 57.400 57.400 58.134 -0.734 RESID 21 (S): CB 64.000 64.000 63.645 0.355 RESID 21 (S): H 8.100 8.100 8.145 -0.045 RESID 22 (M): N 124.500 124.500 124.769 -0.269 RESID 22 (M): HA 4.470 4.470 4.303 0.167 RESID 22 (M): CA 55.800 55.800 57.862 -2.062 RESID 22 (M): CB 32.600 32.600 33.208 -0.608 RESID 22 (M): H 9.480 9.480 8.638 0.842 RESID 23 (I): N 122.400 122.400 117.539 4.861 RESID 23 (I): HA 4.020 4.020 4.474 -0.454 RESID 23 (I): CA 60.500 60.500 58.842 1.658 RESID 23 (I): CB 37.600 37.600 36.160 1.440 RESID 23 (I): H 8.510 8.510 7.680 0.830 RESID 24 (E): N 129.200 129.200 128.562 0.638 RESID 24 (E): HA 4.370 4.370 4.565 -0.195 RESID 24 (E): CA 56.300 56.300 54.868 1.432 RESID 24 (E): CB 31.500 31.500 31.392 0.108 RESID 24 (E): H 8.180 8.180 8.535 -0.355 RESID 25 (Q): N 124.600 124.600 125.355 -0.755 RESID 25 (Q): HA 5.120 5.120 4.612 0.508 RESID 25 (Q): CA 55.400 55.400 55.814 -0.414 RESID 25 (Q): CB 30.500 30.500 29.095 1.405 RESID 25 (Q): H 8.820 8.820 8.694 0.126 RESID 26 (I): N 118.700 118.700 116.732 1.968 RESID 26 (I): HA 4.820 4.820 4.911 -0.091 RESID 26 (I): CA 59.400 59.400 58.563 0.837 RESID 26 (I): CB 42.900 42.900 42.485 0.415 RESID 26 (I): H 8.810 8.810 8.606 0.204 RESID 27 (G): N 107.400 107.400 106.269 1.131 RESID 27 (G): CA 43.200 43.200 43.799 -0.599 RESID 27 (G): H 8.200 8.200 7.852 0.348 RESID 28 (D): N 119.000 119.000 119.641 -0.641 RESID 28 (D): HA 4.420 4.420 4.430 -0.010 RESID 28 (D): CA 57.900 57.900 56.915 0.985 RESID 28 (D): CB 42.200 42.200 41.113 1.087 RESID 28 (D): H 8.130 8.130 8.743 -0.613 RESID 29 (S): N 112.100 112.100 114.465 -2.365 RESID 29 (S): HA 4.320 4.320 4.266 0.054 RESID 29 (S): CA 60.800 60.800 61.282 -0.482 RESID 29 (S): CB 62.700 62.700 63.167 -0.467 RESID 29 (S): H 8.750 8.750 7.848 0.902 RESID 30 (E): N 119.000 119.000 120.710 -1.710 RESID 30 (E): HA 4.590 4.590 4.332 0.258 RESID 30 (E): CA 56.300 56.300 57.754 -1.454 RESID 30 (E): CB 31.700 31.700 29.517 2.183 RESID 30 (E): H 7.660 7.660 7.426 0.234 RESID 31 (F): N 121.100 121.100 122.509 -1.409 RESID 31 (F): HA 3.580 3.580 3.799 -0.219 RESID 31 (F): CA 63.200 63.200 62.163 1.037 RESID 31 (F): CB 40.800 40.800 38.859 1.941 RESID 31 (F): H 7.510 7.510 8.331 -0.821 RESID 32 (D): N 118.500 118.500 117.410 1.090 RESID 32 (D): HA 4.650 4.650 3.831 0.819 RESID 32 (D): CA 56.700 56.700 57.255 -0.555 RESID 32 (D): CB 40.300 40.300 39.672 0.628 RESID 32 (D): H 8.890 8.890 7.987 0.903 RESID 33 (N): N 117.100 117.100 119.007 -1.907 RESID 33 (N): HA 4.200 4.200 4.340 -0.140 RESID 33 (N): CA 56.100 56.100 56.132 -0.032 RESID 33 (N): CB 39.100 39.100 38.365 0.735 RESID 33 (N): H 8.330 8.330 8.118 0.212 RESID 34 (K): N 112.900 112.900 119.506 -6.606 RESID 34 (K): HA 4.020 4.020 3.963 0.057 RESID 34 (K): CA 56.400 56.400 58.005 -1.605 RESID 34 (K): CB 33.100 33.100 31.687 1.413 RESID 34 (K): H 7.740 7.740 8.060 -0.320 RESID 35 (V): N 114.600 114.600 117.475 -2.875 RESID 35 (V): HA 4.060 4.060 3.483 0.577 RESID 35 (V): CA 63.800 63.800 65.706 -1.906 RESID 35 (V): CB 32.400 32.400 31.176 1.224 RESID 35 (V): H 7.690 7.690 7.982 -0.292 RESID 36 (T): N 110.000 110.000 110.556 -0.556 RESID 36 (T): HA 3.720 3.720 4.113 -0.393 RESID 36 (T): CA 65.300 65.300 64.380 0.920 RESID 36 (T): CB 68.200 68.200 68.902 -0.702 RESID 36 (T): H 7.030 7.030 8.145 -1.115 RESID 37 (S): N 113.600 113.600 117.645 -4.045 RESID 37 (S): HA 4.470 4.470 4.292 0.178 RESID 37 (S): CA 58.800 58.800 59.233 -0.433 RESID 37 (S): CB 63.400 63.400 62.846 0.554 RESID 37 (S): H 8.350 8.350 7.894 0.456 RESID 38 (C): N 120.000 120.000 120.034 -0.034 RESID 38 (C): HA 4.080 4.080 4.354 -0.274 RESID 38 (C): CA 59.800 59.800 58.032 1.768 RESID 38 (C): CB 27.900 27.900 28.218 -0.319 RESID 38 (C): H 6.810 6.810 7.616 -0.806 RESID 39 (N): N 124.300 124.300 121.746 2.554 RESID 39 (N): HA 5.110 5.110 4.444 0.666 RESID 39 (N): CA 52.500 52.500 55.548 -3.048 RESID 39 (N): CB 38.600 38.600 38.860 -0.260 RESID 39 (N): H 8.750 8.750 8.570 0.180 RESID 40 (D): N 119.000 119.000 116.118 2.882 RESID 40 (D): HA 4.590 4.590 4.994 -0.404 RESID 40 (D): CA 53.400 53.400 54.504 -1.104 RESID 40 (D): CB 42.100 42.100 42.059 0.041 RESID 40 (D): H 7.720 7.720 7.928 -0.208 RESID 41 (N): N 115.300 115.300 117.296 -1.996 RESID 41 (N): HA 4.180 4.180 4.377 -0.197 RESID 41 (N): CA 54.400 54.400 54.532 -0.132 RESID 41 (N): CB 37.900 37.900 38.017 -0.117 RESID 41 (N): H 9.750 9.750 8.654 1.096 RESID 42 (I): N 120.800 120.800 119.688 1.112 RESID 42 (I): HA 4.020 4.020 4.083 -0.063 RESID 42 (I): CA 59.500 59.500 60.980 -1.480 RESID 42 (I): CB 37.500 37.500 37.038 0.462 RESID 42 (I): H 7.860 7.860 7.713 0.147 RESID 43 (L): N 128.500 128.500 129.754 -1.254 RESID 43 (L): CA 54.600 54.600 53.784 0.816 RESID 43 (L): CB 42.500 42.500 43.294 -0.794 RESID 43 (L): H 8.140 8.140 8.873 -0.733 RESID 44 (I): N 128.800 128.800 126.883 1.917 RESID 44 (I): HA 5.050 5.050 5.075 -0.025 RESID 44 (I): CA 60.000 60.000 60.164 -0.164 RESID 44 (I): CB 40.100 40.100 39.831 0.269 RESID 44 (I): H 9.650 9.650 9.109 0.541 RESID 45 (L): N 129.500 129.500 128.853 0.647 RESID 45 (L): HA 5.280 5.280 5.157 0.123 RESID 45 (L): CA 54.100 54.100 53.921 0.179 RESID 45 (L): CB 45.000 45.000 44.352 0.647 RESID 45 (L): H 9.390 9.390 8.822 0.568 RESID 46 (V): N 120.100 120.100 122.987 -2.887 RESID 46 (V): HA 4.600 4.600 5.005 -0.405 RESID 46 (V): CA 61.300 61.300 61.468 -0.168 RESID 46 (V): CB 33.600 33.600 33.493 0.107 RESID 46 (V): H 9.450 9.450 9.150 0.300 RESID 47 (D): N 125.600 125.600 128.429 -2.829 RESID 47 (D): HA 5.170 5.170 5.116 0.054 RESID 47 (D): CA 52.000 52.000 52.844 -0.844 RESID 47 (D): CB 38.600 38.600 41.283 -2.683 RESID 47 (D): H 9.280 9.280 8.771 0.509 RESID 48 (F): N 118.100 118.100 123.790 -5.690 RESID 48 (F): H 8.750 8.750 9.017 -0.267 RESID 55 (P): HA 4.500 4.500 4.226 0.274 RESID 55 (P): CA 64.800 64.800 64.492 0.308 RESID 55 (P): CB 32.300 32.300 31.051 1.249 RESID 56 (C): N 110.000 110.000 116.937 -6.937 RESID 56 (C): CA 64.600 64.600 61.459 3.141 RESID 56 (C): CB 34.700 34.700 26.098 8.602 RESID 56 (C): H 8.250 8.250 7.706 0.544 RESID 57 (R): N 120.300 120.300 119.670 0.630 RESID 57 (R): CA 58.900 58.900 58.661 0.239 RESID 57 (R): CB 29.600 29.600 29.514 0.086 RESID 57 (R): H 7.990 7.990 8.001 -0.011 RESID 58 (S): N 113.600 113.600 115.300 -1.700 RESID 58 (S): HA 4.330 4.330 4.380 -0.050 RESID 58 (S): CA 60.700 60.700 60.595 0.105 RESID 58 (S): CB 62.800 62.800 63.657 -0.857 RESID 58 (S): H 8.000 8.000 7.752 0.248 RESID 59 (L): N 120.600 120.600 122.298 -1.698 RESID 59 (L): HA 4.400 4.400 3.986 0.414 RESID 59 (L): CA 56.100 56.100 57.725 -1.625 RESID 59 (L): CB 43.300 43.300 40.781 2.519 RESID 59 (L): H 7.510 7.510 7.378 0.132 RESID 60 (E): N 118.700 118.700 118.925 -0.225 RESID 60 (E): H 7.340 7.340 8.249 -0.909 RESID 61 (P): HA 4.410 4.410 4.460 -0.050 RESID 61 (P): CA 65.600 65.600 65.719 -0.119 RESID 61 (P): CB 30.900 30.900 31.462 -0.562 RESID 62 (Q): N 115.100 115.100 118.609 -3.509 RESID 62 (Q): HA 4.200 4.200 3.992 0.208 RESID 62 (Q): CA 58.100 58.100 59.232 -1.132 RESID 62 (Q): CB 28.500 28.500 28.439 0.061 RESID 62 (Q): H 7.120 7.120 8.165 -1.045 RESID 63 (L): N 120.000 120.000 120.345 -0.345 RESID 63 (L): HA 3.990 3.990 3.966 0.024 RESID 63 (L): CA 57.400 57.400 57.926 -0.526 RESID 63 (L): CB 41.400 41.400 41.706 -0.306 RESID 63 (L): H 8.150 8.150 8.556 -0.406 RESID 64 (E): N 119.000 119.000 118.955 0.045 RESID 64 (E): HA 3.840 3.840 3.896 -0.056 RESID 64 (E): CA 59.600 59.600 59.884 -0.284 RESID 64 (E): CB 29.400 29.400 29.184 0.216 RESID 64 (E): H 8.280 8.280 8.484 -0.204 RESID 65 (K): N 117.000 117.000 121.211 -4.211 RESID 65 (K): HA 4.080 4.080 4.079 0.001 RESID 65 (K): CA 59.100 59.100 59.410 -0.310 RESID 65 (K): CB 32.000 32.000 32.493 -0.493 RESID 65 (K): H 7.170 7.170 8.085 -0.915 RESID 66 (L): N 119.700 119.700 119.422 0.278 RESID 66 (L): HA 4.210 4.210 3.996 0.214 RESID 66 (L): CA 57.900 57.900 57.550 0.350 RESID 66 (L): CB 41.700 41.700 41.612 0.088 RESID 66 (L): H 7.650 7.650 8.142 -0.492 RESID 67 (A): N 120.800 120.800 122.299 -1.499 RESID 67 (A): HA 3.860 3.860 3.908 -0.048 RESID 67 (A): CA 54.700 54.700 55.329 -0.629 RESID 67 (A): CB 18.100 18.100 18.323 -0.223 RESID 67 (A): H 8.470 8.470 8.470 -0.000 RESID 68 (Q): N 113.200 113.200 117.536 -4.336 RESID 68 (Q): HA 4.060 4.060 3.948 0.112 RESID 68 (Q): CA 57.700 57.700 58.462 -0.761 RESID 68 (Q): CB 28.900 28.900 28.571 0.329 RESID 68 (Q): H 7.370 7.370 8.086 -0.716 RESID 69 (Q): N 119.500 119.500 119.319 0.181 RESID 69 (Q): HA 4.030 4.030 3.998 0.032 RESID 69 (Q): CA 57.900 57.900 57.943 -0.043 RESID 69 (Q): CB 29.000 29.000 28.550 0.449 RESID 69 (Q): H 7.960 7.960 7.887 0.073 RESID 70 (Y): N 117.200 117.200 115.265 1.935 RESID 70 (Y): HA 4.990 4.990 4.771 0.219 RESID 70 (Y): CB 57.200 57.200 38.905 18.295 RESID 70 (Y): H 7.970 7.970 8.201 -0.231 RESID 71 (T): N 112.100 112.100 115.344 -3.244 RESID 71 (T): HA 4.190 4.190 4.255 -0.065 RESID 71 (T): CA 64.800 64.800 64.677 0.123 RESID 71 (T): CB 69.300 69.300 68.664 0.636 RESID 71 (T): H 7.100 7.100 7.808 -0.708 RESID 72 (E): N 117.400 117.400 118.251 -0.851 RESID 72 (E): HA 4.300 4.300 4.278 0.022 RESID 72 (E): CA 58.200 58.200 58.104 0.096 RESID 72 (E): CB 30.200 30.200 29.675 0.525 RESID 72 (E): H 8.620 8.620 8.546 0.074 RESID 73 (N): N 113.100 113.100 115.434 -2.334 RESID 73 (N): HA 5.000 5.000 4.906 0.094 RESID 73 (N): CA 54.100 54.100 53.368 0.732 RESID 73 (N): CB 41.300 41.300 41.519 -0.219 RESID 73 (N): H 8.030 8.030 8.542 -0.512 RESID 74 (V): N 119.300 119.300 121.406 -2.106 RESID 74 (V): HA 5.550 5.550 5.176 0.374 RESID 74 (V): CA 60.000 60.000 61.168 -1.168 RESID 74 (V): CB 35.900 35.900 34.617 1.283 RESID 74 (V): H 7.920 7.920 8.178 -0.258 RESID 75 (K): N 127.500 127.500 126.716 0.784 RESID 75 (K): HA 4.560 4.560 4.687 -0.127 RESID 75 (K): CA 54.200 54.200 54.422 -0.222 RESID 75 (K): CB 36.400 36.400 35.465 0.936 RESID 75 (K): H 8.690 8.690 8.866 -0.176 RESID 76 (I): N 123.000 123.000 124.597 -1.597 RESID 76 (I): HA 4.600 4.600 4.835 -0.235 RESID 76 (I): CA 60.500 60.500 60.396 0.104 RESID 76 (I): CB 38.600 38.600 39.694 -1.093 RESID 76 (I): H 8.760 8.760 7.902 0.858 RESID 77 (Y): N 124.500 124.500 125.253 -0.753 RESID 77 (Y): HA 5.680 5.680 5.495 0.185 RESID 77 (Y): CA 55.700 55.700 56.124 -0.424 RESID 77 (Y): CB 43.700 43.700 43.188 0.512 RESID 77 (Y): H 9.060 9.060 9.298 -0.238 RESID 80 (N): HA 4.890 4.890 4.505 0.385 RESID 80 (N): CB 36.900 36.900 39.153 -2.252 RESID 81 (I): HA 4.980 4.980 3.902 1.078 RESID 81 (I): CA 62.600 62.600 62.469 0.131 RESID 82 (E): HA 4.220 4.220 3.935 0.285 RESID 82 (E): CA 58.900 58.900 59.341 -0.441 RESID 82 (E): CB 29.700 29.700 29.019 0.681 RESID 83 (D): N 113.800 113.800 118.127 -4.327 RESID 83 (D): CA 53.800 53.800 55.782 -1.982 RESID 83 (D): CB 42.900 42.900 40.850 2.050 RESID 83 (D): H 6.780 6.780 8.477 -1.697 RESID 84 (N): N 118.400 118.400 116.744 1.656 RESID 84 (N): HA 5.030 5.030 4.788 0.242 RESID 84 (N): CA 53.800 53.800 52.814 0.986 RESID 84 (N): CB 41.700 41.700 38.999 2.701 RESID 84 (N): H 7.590 7.590 7.866 -0.276 RESID 85 (Q): N 122.200 122.200 118.624 3.576 RESID 85 (Q): HA 4.730 4.730 4.198 0.532 RESID 85 (Q): CA 56.300 56.300 57.077 -0.777 RESID 85 (Q): CB 30.800 30.800 28.380 2.420 RESID 85 (Q): H 9.040 9.040 7.492 1.548 RESID 86 (D): N 126.100 126.100 121.548 4.552 RESID 86 (D): HA 4.410 4.410 4.373 0.037 RESID 86 (D): CA 58.800 58.800 57.214 1.586 RESID 86 (D): CB 40.200 40.200 40.434 -0.234 RESID 86 (D): H 10.270 10.270 8.359 1.911 RESID 87 (V): N 123.900 123.900 119.171 4.729 RESID 87 (V): HA 3.500 3.500 3.604 -0.104 RESID 87 (V): CA 66.700 66.700 66.166 0.534 RESID 87 (V): CB 30.600 30.600 31.313 -0.713 RESID 87 (V): H 8.130 8.130 7.344 0.786 RESID 88 (A): N 121.700 121.700 122.172 -0.472 RESID 88 (A): HA 3.520 3.520 4.255 -0.735 RESID 88 (A): CA 55.000 55.000 56.196 -1.196 RESID 88 (A): CB 17.400 17.400 18.084 -0.684 RESID 88 (A): H 9.240 9.240 8.126 1.114 RESID 89 (T): N 113.300 113.300 113.961 -0.661 RESID 89 (T): HA 3.960 3.960 4.084 -0.124 RESID 89 (T): CA 66.500 66.500 65.619 0.881 RESID 89 (T): CB 68.600 68.600 68.254 0.346 RESID 89 (T): H 8.010 8.010 7.625 0.385 RESID 90 (Q): N 123.700 123.700 120.170 3.530 RESID 90 (Q): HA 3.850 3.850 4.137 -0.287 RESID 90 (Q): CA 59.000 59.000 58.150 0.850 RESID 90 (Q): CB 28.100 28.100 28.625 -0.525 RESID 90 (Q): H 8.210 8.210 8.271 -0.061 RESID 91 (Y): N 112.700 112.700 116.568 -3.868 RESID 91 (Y): HA 4.440 4.440 4.562 -0.122 RESID 91 (Y): CA 59.100 59.100 58.583 0.517 RESID 91 (Y): CB 38.600 38.600 39.072 -0.472 RESID 91 (Y): H 7.780 7.780 8.188 -0.408 RESID 92 (G): N 110.000 110.000 109.484 0.516 RESID 92 (G): CA 47.200 47.200 45.230 1.970 RESID 92 (G): H 7.660 7.660 7.970 -0.310 RESID 93 (V): N 121.400 121.400 121.545 -0.145 RESID 93 (V): HA 3.880 3.880 4.106 -0.226 RESID 93 (V): CA 63.000 63.000 61.027 1.973 RESID 93 (V): CB 30.600 30.600 30.546 0.054 RESID 93 (V): H 8.570 8.570 8.004 0.566 RESID 94 (S): N 122.700 122.700 123.185 -0.485 RESID 94 (S): HA 4.510 4.510 4.448 0.062 RESID 94 (S): CA 57.700 57.700 59.071 -1.371 RESID 94 (S): CB 64.300 64.300 64.194 0.107 RESID 94 (S): H 8.460 8.460 8.629 -0.169 RESID 95 (A): N 125.000 125.000 124.317 0.683 RESID 95 (A): HA 4.650 4.650 4.407 0.243 RESID 95 (A): CA 51.500 51.500 51.668 -0.168 RESID 95 (A): CB 21.300 21.300 19.999 1.301 RESID 95 (A): H 7.870 7.870 7.877 -0.007 RESID 96 (I): N 113.200 113.200 120.547 -7.347 RESID 96 (I): H 8.420 8.420 8.590 -0.170 RESID 98 (T): HA 5.180 5.180 5.154 0.026 RESID 98 (T): CA 63.600 63.600 61.466 2.134 RESID 98 (T): CB 73.400 73.400 72.153 1.246 RESID 99 (I): N 126.500 126.500 127.023 -0.523 RESID 99 (I): HA 5.600 5.600 5.158 0.442 RESID 99 (I): CA 58.500 58.500 59.657 -1.157 RESID 99 (I): CB 40.100 40.100 40.091 0.009 RESID 99 (I): H 9.300 9.300 9.123 0.177 RESID 100 (L): N 125.700 125.700 128.294 -2.594 RESID 100 (L): HA 5.140 5.140 4.525 0.615 RESID 100 (L): CA 53.200 53.200 54.018 -0.818 RESID 100 (L): CB 46.000 46.000 42.907 3.093 RESID 100 (L): H 9.100 9.100 9.016 0.084 RESID 101 (M): N 117.800 117.800 121.651 -3.851 RESID 101 (M): HA 5.870 5.870 4.877 0.993 RESID 101 (M): CA 54.500 54.500 55.253 -0.753 RESID 101 (M): CB 34.200 34.200 34.581 -0.381 RESID 101 (M): H 8.110 8.110 8.282 -0.172 RESID 102 (F): N 123.300 123.300 116.937 6.363 RESID 102 (F): HA 5.580 5.580 5.090 0.490 RESID 102 (F): CA 56.100 56.100 56.809 -0.709 RESID 102 (F): CB 45.000 45.000 43.901 1.099 RESID 102 (F): H 9.970 9.970 8.965 1.005 RESID 103 (K): N 117.000 117.000 121.527 -4.527 RESID 103 (K): HA 4.590 4.590 5.178 -0.588 RESID 103 (K): CA 57.600 57.600 55.609 1.991 RESID 103 (K): CB 36.900 36.900 34.873 2.027 RESID 103 (K): H 8.640 8.640 8.946 -0.306 RESID 104 (N): N 130.400 130.400 126.649 3.751 RESID 104 (N): CA 54.300 54.300 54.223 0.077 RESID 104 (N): CB 37.100 37.100 37.444 -0.344 RESID 104 (N): H 10.180 10.180 9.332 0.848 RESID 105 (G): N 103.900 103.900 102.370 1.530 RESID 105 (G): CA 46.100 46.100 45.069 1.031 RESID 105 (G): H 9.840 9.840 8.685 1.155 RESID 106 (K): N 120.300 120.300 122.480 -2.180 RESID 106 (K): HA 4.730 4.730 4.346 0.384 RESID 106 (K): CA 54.500 54.500 56.090 -1.590 RESID 106 (K): CB 34.400 34.400 33.458 0.942 RESID 106 (K): H 7.840 7.840 7.827 0.013 RESID 107 (K): N 124.800 124.800 122.737 2.063 RESID 107 (K): HA 3.620 3.620 4.318 -0.698 RESID 107 (K): CA 56.600 56.600 57.422 -0.822 RESID 107 (K): CB 31.600 31.600 32.587 -0.987 RESID 107 (K): H 8.870 8.870 8.536 0.334 RESID 108 (L): N 128.900 128.900 121.270 7.630 RESID 108 (L): HA 4.440 4.440 4.559 -0.119 RESID 108 (L): CA 55.300 55.300 53.389 1.911 RESID 108 (L): CB 44.200 44.200 45.485 -1.285 RESID 108 (L): H 9.300 9.300 8.382 0.918 RESID 109 (S): N 109.000 109.000 116.677 -7.677 RESID 109 (S): HA 4.550 4.550 4.464 0.086 RESID 109 (S): CA 57.200 57.200 58.761 -1.561 RESID 109 (S): CB 64.500 64.500 63.886 0.614 RESID 109 (S): H 7.260 7.260 8.355 -1.095 RESID 110 (Q): N 120.300 120.300 120.994 -0.694 RESID 110 (Q): HA 5.220 5.220 4.972 0.248 RESID 110 (Q): CA 54.500 54.500 54.481 0.019 RESID 110 (Q): CB 31.900 31.900 31.749 0.151 RESID 110 (Q): H 8.250 8.250 8.346 -0.096 RESID 111 (V): N 124.000 124.000 128.985 -4.985 RESID 111 (V): HA 4.340 4.340 4.240 0.100 RESID 111 (V): CA 61.800 61.800 61.921 -0.121 RESID 111 (V): CB 34.700 34.700 32.639 2.061 RESID 111 (V): H 9.260 9.260 9.120 0.140 RESID 112 (I): N 129.700 129.700 129.726 -0.026 RESID 112 (I): CA 61.300 61.300 60.390 0.910 RESID 112 (I): CB 38.900 38.900 37.646 1.254 RESID 112 (I): H 8.990 8.990 8.495 0.495 RESID 113 (G): N 115.300 115.300 117.019 -1.719 RESID 113 (G): CA 43.800 43.800 44.230 -0.430 RESID 113 (G): H 8.420 8.420 8.781 -0.361 RESID 114 (A): N 120.400 120.400 122.714 -2.314 RESID 114 (A): HA 4.380 4.380 4.513 -0.133 RESID 114 (A): CA 50.600 50.600 51.747 -1.147 RESID 114 (A): CB 18.600 18.600 18.604 -0.004 RESID 114 (A): H 8.400 8.400 8.235 0.165 RESID 115 (D): N 120.700 120.700 125.522 -4.822 RESID 115 (D): HA 4.770 4.770 4.843 -0.073 RESID 115 (D): CA 52.500 52.500 53.204 -0.704 RESID 115 (D): CB 40.700 40.700 40.772 -0.072 RESID 115 (D): H 7.600 7.600 7.877 -0.277 RESID 116 (I): N 125.900 125.900 124.266 1.634 RESID 116 (I): HA 4.020 4.020 3.792 0.228 RESID 116 (I): CA 60.900 60.900 63.008 -2.108 RESID 116 (I): CB 38.500 38.500 38.147 0.353 RESID 116 (I): H 8.560 8.560 8.043 0.517 RESID 117 (S): N 117.900 117.900 114.999 2.901 RESID 117 (S): HA 4.190 4.190 4.130 0.060 RESID 117 (S): CA 61.800 61.800 61.956 -0.156 RESID 117 (S): CB 62.000 62.000 62.560 -0.560 RESID 117 (S): H 8.330 8.330 8.393 -0.063 RESID 118 (K): N 123.300 123.300 121.613 1.687 RESID 118 (K): HA 4.220 4.220 4.103 0.117 RESID 118 (K): CA 57.900 57.900 58.568 -0.668 RESID 118 (K): CB 32.400 32.400 31.690 0.710 RESID 118 (K): H 7.500 7.500 7.397 0.103 RESID 119 (I): N 119.000 119.000 120.392 -1.392 RESID 119 (I): HA 3.440 3.440 3.667 -0.227 RESID 119 (I): CA 66.300 66.300 65.933 0.367 RESID 119 (I): CB 37.800 37.800 38.005 -0.205 RESID 119 (I): H 7.620 7.620 7.979 -0.359 RESID 120 (I): N 118.800 118.800 119.695 -0.895 RESID 120 (I): HA 3.440 3.440 3.552 -0.112 RESID 120 (I): CA 66.300 66.300 65.105 1.196 RESID 120 (I): CB 38.300 38.300 37.967 0.333 RESID 120 (I): H 8.400 8.400 8.311 0.089 RESID 121 (S): N 113.900 113.900 115.980 -2.080 RESID 121 (S): HA 4.190 4.190 4.069 0.121 RESID 121 (S): CA 62.100 62.100 61.920 0.180 RESID 121 (S): CB 62.500 62.500 62.578 -0.078 RESID 121 (S): H 7.930 7.930 8.189 -0.259 RESID 122 (E): N 119.400 119.400 120.855 -1.455 RESID 122 (E): HA 4.150 4.150 4.032 0.118 RESID 122 (E): CA 58.600 58.600 58.846 -0.246 RESID 122 (E): CB 29.100 29.100 29.241 -0.141 RESID 122 (E): H 8.000 8.000 8.019 -0.019 RESID 123 (I): N 121.600 121.600 119.867 1.733 RESID 123 (I): HA 3.380 3.380 3.480 -0.100 RESID 123 (I): CA 66.100 66.100 65.246 0.854 RESID 123 (I): CB 37.800 37.800 37.547 0.253 RESID 123 (I): H 8.350 8.350 8.233 0.117 RESID 124 (N): N 116.000 116.000 117.104 -1.104 RESID 124 (N): HA 4.330 4.330 4.227 0.103 RESID 124 (N): CA 56.000 56.000 55.759 0.241 RESID 124 (N): CB 37.700 37.700 37.804 -0.104 RESID 124 (N): H 8.240 8.240 8.269 -0.029 RESID 125 (N): N 115.400 115.400 119.043 -3.643 RESID 125 (N): HA 4.640 4.640 4.520 0.120 RESID 125 (N): CA 54.400 54.400 55.525 -1.125 RESID 125 (N): CB 39.200 39.200 38.530 0.670 RESID 125 (N): H 7.950 7.950 8.408 -0.458 RESID 126 (N): N 115.400 115.400 116.381 -0.981 RESID 126 (N): HA 5.030 5.030 4.729 0.301 RESID 126 (N): CA 54.300 54.300 55.218 -0.918 RESID 126 (N): CB 42.300 42.300 39.842 2.458 RESID 126 (N): H 7.710 7.710 8.168 -0.458 RESID 127 (I): N 117.300 117.300 119.741 -2.441 RESID 127 (I): HA 4.320 4.320 3.983 0.337 RESID 127 (I): CA 62.300 62.300 63.714 -1.414 RESID 127 (I): CB 39.300 39.300 38.897 0.403 RESID 127 (I): H 7.520 7.520 7.942 -0.422 N HA C CA CB H RESID 11 (T): 0.326 ----- ----- -0.430 0.831 0.015 RESID 12 (L): 3.876 ----- ----- 1.143 -1.321 0.738 RESID 13 (E): -1.632 -0.010 ----- -0.711 -0.108 -0.489 RESID 14 (A): 2.847 -0.161 ----- ----- -1.085 0.670 RESID 15 (Q): -0.642 ----- ----- 0.752 ----- 0.037 RESID 16 (T): 1.146 ----- ----- -0.604 0.518 0.027 RESID 17 (Q): 1.691 ----- ----- 0.030 2.045 0.085 RESID 18 (G): 1.778 ----- ----- 0.722 ----- 0.134 RESID 19 (P): ----- -0.069 ----- 1.085 -0.386 ----- RESID 20 (G): 1.759 ----- ----- 0.436 ----- 0.011 RESID 21 (S): -0.450 0.452 ----- -0.734 0.355 -0.045 RESID 22 (M): -0.269 0.167 ----- -2.062 -0.608 0.842 RESID 23 (I): 4.861 -0.454 ----- 1.658 1.440 0.830 RESID 24 (E): 0.638 -0.195 ----- 1.432 0.108 -0.355 RESID 25 (Q): -0.755 0.508 ----- -0.414 1.405 0.126 RESID 26 (I): 1.968 -0.091 ----- 0.837 0.415 0.204 RESID 27 (G): 1.131 ----- ----- -0.599 ----- 0.348 RESID 28 (D): -0.641 -0.010 ----- 0.985 1.087 -0.613 RESID 29 (S): -2.365 0.054 ----- -0.482 -0.467 0.902 RESID 30 (E): -1.710 0.258 ----- -1.454 2.183 0.234 RESID 31 (F): -1.409 -0.219 ----- 1.037 1.941 -0.821 RESID 32 (D): 1.090 0.819 ----- -0.555 0.628 0.903 RESID 33 (N): -1.907 -0.140 ----- -0.032 0.735 0.212 RESID 34 (K): -6.606 0.057 ----- -1.605 1.413 -0.320 RESID 35 (V): -2.875 0.577 ----- -1.906 1.224 -0.292 RESID 36 (T): -0.556 -0.393 ----- 0.920 -0.702 -1.115 RESID 37 (S): -4.045 0.178 ----- -0.433 0.554 0.456 RESID 38 (C): -0.034 -0.274 ----- 1.768 -0.319 -0.806 RESID 39 (N): 2.554 0.666 ----- -3.048 -0.260 0.180 RESID 40 (D): 2.882 -0.404 ----- -1.104 0.041 -0.208 RESID 41 (N): -1.996 -0.197 ----- -0.132 -0.117 1.096 RESID 42 (I): 1.112 -0.063 ----- -1.480 0.462 0.147 RESID 43 (L): -1.254 ----- ----- 0.816 -0.794 -0.733 RESID 44 (I): 1.917 -0.025 ----- -0.164 0.269 0.541 RESID 45 (L): 0.647 0.123 ----- 0.179 0.647 0.568 RESID 46 (V): -2.887 -0.405 ----- -0.168 0.107 0.300 RESID 47 (D): -2.829 0.054 ----- -0.844 -2.683 0.509 RESID 48 (F): -5.690 ----- ----- ----- ----- -0.267 RESID 55 (P): ----- 0.274 ----- 0.308 1.249 ----- RESID 56 (C): -6.937 ----- ----- 3.141 8.602 0.544 RESID 57 (R): 0.630 ----- ----- 0.239 0.086 -0.011 RESID 58 (S): -1.700 -0.050 ----- 0.105 -0.857 0.248 RESID 59 (L): -1.698 0.414 ----- -1.625 2.519 0.132 RESID 60 (E): -0.225 ----- ----- ----- ----- -0.909 RESID 61 (P): ----- -0.050 ----- -0.119 -0.562 ----- RESID 62 (Q): -3.509 0.208 ----- -1.132 0.061 -1.045 RESID 63 (L): -0.345 0.024 ----- -0.526 -0.306 -0.406 RESID 64 (E): 0.045 -0.056 ----- -0.284 0.216 -0.204 RESID 65 (K): -4.211 0.001 ----- -0.310 -0.493 -0.915 RESID 66 (L): 0.278 0.214 ----- 0.350 0.088 -0.492 RESID 67 (A): -1.499 -0.048 ----- -0.629 -0.223 -0.000 RESID 68 (Q): -4.336 0.112 ----- -0.761 0.329 -0.716 RESID 69 (Q): 0.181 0.032 ----- -0.043 0.449 0.073 RESID 70 (Y): 1.935 0.219 ----- ----- 18.295 -0.231 RESID 71 (T): -3.244 -0.065 ----- 0.123 0.636 -0.708 RESID 72 (E): -0.851 0.022 ----- 0.096 0.525 0.074 RESID 73 (N): -2.334 0.094 ----- 0.732 -0.219 -0.512 RESID 74 (V): -2.106 0.374 ----- -1.168 1.283 -0.258 RESID 75 (K): 0.784 -0.127 ----- -0.222 0.936 -0.176 RESID 76 (I): -1.597 -0.235 ----- 0.104 -1.093 0.858 RESID 77 (Y): -0.753 0.185 ----- -0.424 0.512 -0.238 RESID 80 (N): ----- 0.385 ----- ----- -2.252 ----- RESID 81 (I): ----- 1.078 ----- 0.131 ----- ----- RESID 82 (E): ----- 0.285 ----- -0.441 0.681 ----- RESID 83 (D): -4.327 ----- ----- -1.982 2.050 -1.697 RESID 84 (N): 1.656 0.242 ----- 0.986 2.701 -0.276 RESID 85 (Q): 3.576 0.532 ----- -0.777 2.420 1.548 RESID 86 (D): 4.552 0.037 ----- 1.586 -0.234 1.911 RESID 87 (V): 4.729 -0.104 ----- 0.534 -0.713 0.786 RESID 88 (A): -0.472 -0.735 ----- -1.196 -0.684 1.114 RESID 89 (T): -0.661 -0.124 ----- 0.881 0.346 0.385 RESID 90 (Q): 3.530 -0.287 ----- 0.850 -0.525 -0.061 RESID 91 (Y): -3.868 -0.122 ----- 0.517 -0.472 -0.408 RESID 92 (G): 0.516 ----- ----- 1.970 ----- -0.310 RESID 93 (V): -0.145 -0.226 ----- 1.973 0.054 0.566 RESID 94 (S): -0.485 0.062 ----- -1.371 0.107 -0.169 RESID 95 (A): 0.683 0.243 ----- -0.168 1.301 -0.007 RESID 96 (I): -7.347 ----- ----- ----- ----- -0.170 RESID 98 (T): ----- 0.026 ----- 2.134 1.246 ----- RESID 99 (I): -0.523 0.442 ----- -1.157 0.009 0.177 RESID 100 (L): -2.594 0.615 ----- -0.818 3.093 0.084 RESID 101 (M): -3.851 0.993 ----- -0.753 -0.381 -0.172 RESID 102 (F): 6.363 0.490 ----- -0.709 1.099 1.005 RESID 103 (K): -4.527 -0.588 ----- 1.991 2.027 -0.306 RESID 104 (N): 3.751 ----- ----- 0.077 -0.344 0.848 RESID 105 (G): 1.530 ----- ----- 1.031 ----- 1.155 RESID 106 (K): -2.180 0.384 ----- -1.590 0.942 0.013 RESID 107 (K): 2.063 -0.698 ----- -0.822 -0.987 0.334 RESID 108 (L): 7.630 -0.119 ----- 1.911 -1.285 0.918 RESID 109 (S): -7.677 0.086 ----- -1.561 0.614 -1.095 RESID 110 (Q): -0.694 0.248 ----- 0.019 0.151 -0.096 RESID 111 (V): -4.985 0.100 ----- -0.121 2.061 0.140 RESID 112 (I): -0.026 ----- ----- 0.910 1.254 0.495 RESID 113 (G): -1.719 ----- ----- -0.430 ----- -0.361 RESID 114 (A): -2.314 -0.133 ----- -1.147 -0.004 0.165 RESID 115 (D): -4.822 -0.073 ----- -0.704 -0.072 -0.277 RESID 116 (I): 1.634 0.228 ----- -2.108 0.353 0.517 RESID 117 (S): 2.901 0.060 ----- -0.156 -0.560 -0.063 RESID 118 (K): 1.687 0.117 ----- -0.668 0.710 0.103 RESID 119 (I): -1.392 -0.227 ----- 0.367 -0.205 -0.359 RESID 120 (I): -0.895 -0.112 ----- 1.196 0.333 0.089 RESID 121 (S): -2.080 0.121 ----- 0.180 -0.078 -0.259 RESID 122 (E): -1.455 0.118 ----- -0.246 -0.141 -0.019 RESID 123 (I): 1.733 -0.100 ----- 0.854 0.253 0.117 RESID 124 (N): -1.104 0.103 ----- 0.241 -0.104 -0.029 RESID 125 (N): -3.643 0.120 ----- -1.125 0.670 -0.458 RESID 126 (N): -0.981 0.301 ----- -0.918 2.458 -0.458 RESID 127 (I): -2.441 0.337 ----- -1.414 0.403 -0.422 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 102 Average Difference: 0.580 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 100 Average Difference: -0.093 +/- 0.333 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: 1.081 ppm Count: 103 Average Difference: 0.085 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 2.317 ppm Count: 97 Average Difference: -0.617 +/- 2.244 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 102 Average Difference: -0.040 +/- 0.590 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 110.076 -0.276 RESID 10 (G): CA 45.100 45.100 44.917 0.183 RESID 10 (G): H 8.490 8.490 8.438 0.052 RESID 11 (T): N 113.600 113.600 118.110 -4.510 RESID 11 (T): CA 62.100 62.100 62.041 0.059 RESID 11 (T): CB 69.900 69.900 69.187 0.713 RESID 11 (T): H 8.100 8.100 8.170 -0.070 RESID 12 (L): N 124.000 124.000 128.507 -4.507 RESID 12 (L): CA 55.300 55.300 54.441 0.859 RESID 12 (L): CB 42.200 42.200 40.438 1.762 RESID 12 (L): H 8.390 8.390 8.731 -0.341 RESID 13 (E): N 121.400 121.400 126.051 -4.651 RESID 13 (E): HA 4.220 4.220 4.553 -0.333 RESID 13 (E): CA 56.900 56.900 56.621 0.279 RESID 13 (E): CB 29.900 29.900 31.831 -1.931 RESID 13 (E): H 8.440 8.440 8.208 0.232 RESID 14 (A): N 124.200 124.200 129.052 -4.852 RESID 14 (A): HA 4.300 4.300 4.632 -0.332 RESID 14 (A): CB 19.100 19.100 19.390 -0.290 RESID 14 (A): H 8.290 8.290 8.293 -0.003 RESID 15 (Q): N 119.000 119.000 121.689 -2.689 RESID 15 (Q): CA 55.800 55.800 55.420 0.380 RESID 15 (Q): H 8.380 8.380 7.992 0.388 RESID 16 (T): N 114.800 114.800 113.916 0.884 RESID 16 (T): CA 62.000 62.000 63.014 -1.014 RESID 16 (T): CB 69.900 69.900 69.219 0.681 RESID 16 (T): H 8.190 8.190 8.436 -0.246 RESID 17 (Q): N 122.300 122.300 120.481 1.819 RESID 17 (Q): CA 55.700 55.700 55.218 0.482 RESID 17 (Q): CB 29.200 29.200 30.328 -1.128 RESID 17 (Q): H 8.450 8.450 7.658 0.792 RESID 18 (G): N 110.500 110.500 111.730 -1.230 RESID 18 (G): CA 44.500 44.500 44.417 0.083 RESID 18 (G): H 8.370 8.370 8.279 0.091 RESID 19 (P): HA 4.440 4.440 4.341 0.099 RESID 19 (P): CA 63.400 63.400 63.372 0.028 RESID 19 (P): CB 32.100 32.100 32.223 -0.123 RESID 20 (G): N 109.800 109.800 108.892 0.908 RESID 20 (G): CA 45.000 45.000 45.836 -0.836 RESID 20 (G): H 8.620 8.620 8.521 0.099 RESID 21 (S): N 114.600 114.600 117.745 -3.145 RESID 21 (S): HA 4.510 4.510 4.683 -0.173 RESID 21 (S): CA 57.400 57.400 58.110 -0.710 RESID 21 (S): CB 64.000 64.000 63.462 0.538 RESID 21 (S): H 8.100 8.100 8.075 0.025 RESID 22 (M): N 124.500 124.500 123.148 1.352 RESID 22 (M): HA 4.470 4.470 4.528 -0.058 RESID 22 (M): CA 55.800 55.800 54.945 0.855 RESID 22 (M): CB 32.600 32.600 33.277 -0.677 RESID 22 (M): H 9.480 9.480 8.923 0.557 RESID 23 (I): N 122.400 122.400 120.293 2.107 RESID 23 (I): HA 4.020 4.020 4.291 -0.271 RESID 23 (I): CA 60.500 60.500 59.048 1.452 RESID 23 (I): CB 37.600 37.600 36.739 0.862 RESID 23 (I): H 8.510 8.510 7.440 1.070 RESID 24 (E): N 129.200 129.200 127.996 1.204 RESID 24 (E): HA 4.370 4.370 4.551 -0.181 RESID 24 (E): CA 56.300 56.300 54.895 1.405 RESID 24 (E): CB 31.500 31.500 31.856 -0.356 RESID 24 (E): H 8.180 8.180 8.369 -0.189 RESID 25 (Q): N 124.600 124.600 124.377 0.223 RESID 25 (Q): HA 5.120 5.120 4.829 0.291 RESID 25 (Q): CA 55.400 55.400 55.633 -0.233 RESID 25 (Q): CB 30.500 30.500 29.339 1.161 RESID 25 (Q): H 8.820 8.820 8.569 0.251 RESID 26 (I): N 118.700 118.700 116.351 2.349 RESID 26 (I): HA 4.820 4.820 5.070 -0.250 RESID 26 (I): CA 59.400 59.400 59.016 0.384 RESID 26 (I): CB 42.900 42.900 42.005 0.895 RESID 26 (I): H 8.810 8.810 8.709 0.101 RESID 27 (G): N 107.400 107.400 107.555 -0.155 RESID 27 (G): CA 43.200 43.200 43.970 -0.770 RESID 27 (G): H 8.200 8.200 8.288 -0.088 RESID 28 (D): N 119.000 119.000 119.161 -0.161 RESID 28 (D): HA 4.420 4.420 4.390 0.030 RESID 28 (D): CA 57.900 57.900 57.806 0.094 RESID 28 (D): CB 42.200 42.200 41.026 1.174 RESID 28 (D): H 8.130 8.130 8.565 -0.435 RESID 29 (S): N 112.100 112.100 112.469 -0.369 RESID 29 (S): HA 4.320 4.320 4.286 0.034 RESID 29 (S): CA 60.800 60.800 61.021 -0.221 RESID 29 (S): CB 62.700 62.700 62.917 -0.217 RESID 29 (S): H 8.750 8.750 8.569 0.181 RESID 30 (E): N 119.000 119.000 119.227 -0.227 RESID 30 (E): HA 4.590 4.590 4.508 0.082 RESID 30 (E): CA 56.300 56.300 56.866 -0.566 RESID 30 (E): CB 31.700 31.700 29.955 1.745 RESID 30 (E): H 7.660 7.660 7.533 0.127 RESID 31 (F): N 121.100 121.100 122.694 -1.594 RESID 31 (F): HA 3.580 3.580 3.852 -0.272 RESID 31 (F): CA 63.200 63.200 62.452 0.748 RESID 31 (F): CB 40.800 40.800 39.081 1.719 RESID 31 (F): H 7.510 7.510 8.374 -0.864 RESID 32 (D): N 118.500 118.500 117.513 0.987 RESID 32 (D): HA 4.650 4.650 3.979 0.671 RESID 32 (D): CA 56.700 56.700 58.502 -1.802 RESID 32 (D): CB 40.300 40.300 40.326 -0.026 RESID 32 (D): H 8.890 8.890 8.159 0.731 RESID 33 (N): N 117.100 117.100 117.417 -0.317 RESID 33 (N): HA 4.200 4.200 4.315 -0.115 RESID 33 (N): CA 56.100 56.100 55.950 0.150 RESID 33 (N): CB 39.100 39.100 38.346 0.754 RESID 33 (N): H 8.330 8.330 8.189 0.141 RESID 34 (K): N 112.900 112.900 119.413 -6.513 RESID 34 (K): HA 4.020 4.020 4.017 0.003 RESID 34 (K): CA 56.400 56.400 58.356 -1.956 RESID 34 (K): CB 33.100 33.100 31.517 1.583 RESID 34 (K): H 7.740 7.740 8.357 -0.617 RESID 35 (V): N 114.600 114.600 119.060 -4.460 RESID 35 (V): HA 4.060 4.060 3.673 0.387 RESID 35 (V): CA 63.800 63.800 66.273 -2.473 RESID 35 (V): CB 32.400 32.400 31.345 1.055 RESID 35 (V): H 7.690 7.690 8.031 -0.341 RESID 36 (T): N 110.000 110.000 110.619 -0.619 RESID 36 (T): HA 3.720 3.720 4.128 -0.408 RESID 36 (T): CA 65.300 65.300 64.093 1.207 RESID 36 (T): CB 68.200 68.200 68.874 -0.674 RESID 36 (T): H 7.030 7.030 8.003 -0.973 RESID 37 (S): N 113.600 113.600 116.571 -2.971 RESID 37 (S): HA 4.470 4.470 4.497 -0.027 RESID 37 (S): CA 58.800 58.800 59.240 -0.440 RESID 37 (S): CB 63.400 63.400 62.932 0.468 RESID 37 (S): H 8.350 8.350 8.152 0.198 RESID 38 (C): N 120.000 120.000 120.369 -0.369 RESID 38 (C): HA 4.080 4.080 4.286 -0.206 RESID 38 (C): CA 59.800 59.800 59.562 0.238 RESID 38 (C): CB 27.900 27.900 29.250 -1.350 RESID 38 (C): H 6.810 6.810 7.489 -0.679 RESID 39 (N): N 124.300 124.300 118.895 5.405 RESID 39 (N): HA 5.110 5.110 4.792 0.318 RESID 39 (N): CA 52.500 52.500 53.986 -1.486 RESID 39 (N): CB 38.600 38.600 39.501 -0.901 RESID 39 (N): H 8.750 8.750 8.515 0.235 RESID 40 (D): N 119.000 119.000 117.658 1.342 RESID 40 (D): HA 4.590 4.590 4.751 -0.161 RESID 40 (D): CA 53.400 53.400 53.924 -0.524 RESID 40 (D): CB 42.100 42.100 43.370 -1.270 RESID 40 (D): H 7.720 7.720 8.014 -0.294 RESID 41 (N): N 115.300 115.300 117.009 -1.709 RESID 41 (N): HA 4.180 4.180 4.426 -0.246 RESID 41 (N): CA 54.400 54.400 54.715 -0.315 RESID 41 (N): CB 37.900 37.900 38.126 -0.226 RESID 41 (N): H 9.750 9.750 8.589 1.161 RESID 42 (I): N 120.800 120.800 120.132 0.668 RESID 42 (I): HA 4.020 4.020 4.240 -0.220 RESID 42 (I): CA 59.500 59.500 59.849 -0.349 RESID 42 (I): CB 37.500 37.500 36.031 1.469 RESID 42 (I): H 7.860 7.860 7.641 0.219 RESID 43 (L): N 128.500 128.500 131.520 -3.020 RESID 43 (L): CA 54.600 54.600 54.769 -0.169 RESID 43 (L): CB 42.500 42.500 43.222 -0.722 RESID 43 (L): H 8.140 8.140 9.007 -0.867 RESID 44 (I): N 128.800 128.800 127.126 1.674 RESID 44 (I): HA 5.050 5.050 5.016 0.034 RESID 44 (I): CA 60.000 60.000 60.140 -0.140 RESID 44 (I): CB 40.100 40.100 39.735 0.365 RESID 44 (I): H 9.650 9.650 9.097 0.553 RESID 45 (L): N 129.500 129.500 129.030 0.470 RESID 45 (L): HA 5.280 5.280 5.185 0.095 RESID 45 (L): CA 54.100 54.100 53.867 0.233 RESID 45 (L): CB 45.000 45.000 44.428 0.572 RESID 45 (L): H 9.390 9.390 9.246 0.144 RESID 46 (V): N 120.100 120.100 121.709 -1.609 RESID 46 (V): HA 4.600 4.600 4.923 -0.323 RESID 46 (V): CA 61.300 61.300 60.717 0.583 RESID 46 (V): CB 33.600 33.600 33.628 -0.028 RESID 46 (V): H 9.450 9.450 9.074 0.376 RESID 47 (D): N 125.600 125.600 128.229 -2.629 RESID 47 (D): HA 5.170 5.170 5.159 0.011 RESID 47 (D): CA 52.000 52.000 53.034 -1.034 RESID 47 (D): CB 38.600 38.600 43.909 -5.309 RESID 47 (D): H 9.280 9.280 8.890 0.390 RESID 48 (F): N 118.100 118.100 125.528 -7.428 RESID 48 (F): H 8.750 8.750 8.516 0.234 RESID 55 (P): HA 4.500 4.500 4.323 0.177 RESID 55 (P): CA 64.800 64.800 64.294 0.506 RESID 55 (P): CB 32.300 32.300 31.077 1.223 RESID 56 (C): N 110.000 110.000 113.890 -3.890 RESID 56 (C): CA 64.600 64.600 59.722 4.878 RESID 56 (C): CB 34.700 34.700 25.810 8.890 RESID 56 (C): H 8.250 8.250 7.965 0.285 RESID 57 (R): N 120.300 120.300 121.897 -1.597 RESID 57 (R): CA 58.900 58.900 58.796 0.104 RESID 57 (R): CB 29.600 29.600 29.635 -0.035 RESID 57 (R): H 7.990 7.990 7.631 0.359 RESID 58 (S): N 113.600 113.600 114.460 -0.860 RESID 58 (S): HA 4.330 4.330 4.403 -0.073 RESID 58 (S): CA 60.700 60.700 61.116 -0.416 RESID 58 (S): CB 62.800 62.800 63.473 -0.673 RESID 58 (S): H 8.000 8.000 7.647 0.353 RESID 59 (L): N 120.600 120.600 122.091 -1.491 RESID 59 (L): HA 4.400 4.400 4.068 0.332 RESID 59 (L): CA 56.100 56.100 57.493 -1.393 RESID 59 (L): CB 43.300 43.300 40.743 2.557 RESID 59 (L): H 7.510 7.510 7.327 0.183 RESID 60 (E): N 118.700 118.700 118.963 -0.263 RESID 60 (E): H 7.340 7.340 8.724 -1.384 RESID 61 (P): HA 4.410 4.410 4.268 0.142 RESID 61 (P): CA 65.600 65.600 65.849 -0.249 RESID 61 (P): CB 30.900 30.900 31.368 -0.468 RESID 62 (Q): N 115.100 115.100 118.591 -3.491 RESID 62 (Q): HA 4.200 4.200 3.990 0.210 RESID 62 (Q): CA 58.100 58.100 59.260 -1.160 RESID 62 (Q): CB 28.500 28.500 28.475 0.025 RESID 62 (Q): H 7.120 7.120 8.139 -1.019 RESID 63 (L): N 120.000 120.000 120.183 -0.183 RESID 63 (L): HA 3.990 3.990 3.962 0.028 RESID 63 (L): CA 57.400 57.400 57.873 -0.473 RESID 63 (L): CB 41.400 41.400 41.724 -0.324 RESID 63 (L): H 8.150 8.150 8.564 -0.414 RESID 64 (E): N 119.000 119.000 118.567 0.433 RESID 64 (E): HA 3.840 3.840 3.870 -0.030 RESID 64 (E): CA 59.600 59.600 59.741 -0.141 RESID 64 (E): CB 29.400 29.400 29.272 0.128 RESID 64 (E): H 8.280 8.280 8.567 -0.287 RESID 65 (K): N 117.000 117.000 121.538 -4.538 RESID 65 (K): HA 4.080 4.080 4.053 0.027 RESID 65 (K): CA 59.100 59.100 59.516 -0.416 RESID 65 (K): CB 32.000 32.000 32.465 -0.466 RESID 65 (K): H 7.170 7.170 8.093 -0.923 RESID 66 (L): N 119.700 119.700 119.291 0.409 RESID 66 (L): HA 4.210 4.210 4.086 0.124 RESID 66 (L): CA 57.900 57.900 57.533 0.367 RESID 66 (L): CB 41.700 41.700 41.677 0.023 RESID 66 (L): H 7.650 7.650 8.161 -0.511 RESID 67 (A): N 120.800 120.800 122.006 -1.206 RESID 67 (A): HA 3.860 3.860 3.944 -0.084 RESID 67 (A): CA 54.700 54.700 55.238 -0.538 RESID 67 (A): CB 18.100 18.100 18.086 0.014 RESID 67 (A): H 8.470 8.470 8.428 0.042 RESID 68 (Q): N 113.200 113.200 117.836 -4.636 RESID 68 (Q): HA 4.060 4.060 3.939 0.121 RESID 68 (Q): CA 57.700 57.700 58.570 -0.870 RESID 68 (Q): CB 28.900 28.900 28.661 0.239 RESID 68 (Q): H 7.370 7.370 8.151 -0.781 RESID 69 (Q): N 119.500 119.500 120.721 -1.221 RESID 69 (Q): HA 4.030 4.030 3.945 0.085 RESID 69 (Q): CA 57.900 57.900 58.025 -0.125 RESID 69 (Q): CB 29.000 29.000 28.360 0.640 RESID 69 (Q): H 7.960 7.960 8.040 -0.080 RESID 70 (Y): N 117.200 117.200 114.469 2.731 RESID 70 (Y): HA 4.990 4.990 4.695 0.295 RESID 70 (Y): CB 57.200 57.200 38.596 18.604 RESID 70 (Y): H 7.970 7.970 8.272 -0.302 RESID 71 (T): N 112.100 112.100 116.076 -3.976 RESID 71 (T): HA 4.190 4.190 4.207 -0.017 RESID 71 (T): CA 64.800 64.800 65.227 -0.427 RESID 71 (T): CB 69.300 69.300 68.387 0.913 RESID 71 (T): H 7.100 7.100 7.922 -0.822 RESID 72 (E): N 117.400 117.400 119.078 -1.678 RESID 72 (E): HA 4.300 4.300 4.233 0.067 RESID 72 (E): CA 58.200 58.200 57.994 0.206 RESID 72 (E): CB 30.200 30.200 29.946 0.254 RESID 72 (E): H 8.620 8.620 8.598 0.022 RESID 73 (N): N 113.100 113.100 114.676 -1.576 RESID 73 (N): HA 5.000 5.000 4.923 0.077 RESID 73 (N): CA 54.100 54.100 53.168 0.932 RESID 73 (N): CB 41.300 41.300 41.721 -0.421 RESID 73 (N): H 8.030 8.030 8.415 -0.385 RESID 74 (V): N 119.300 119.300 120.514 -1.214 RESID 74 (V): HA 5.550 5.550 5.036 0.514 RESID 74 (V): CA 60.000 60.000 61.187 -1.187 RESID 74 (V): CB 35.900 35.900 35.571 0.329 RESID 74 (V): H 7.920 7.920 8.059 -0.139 RESID 75 (K): N 127.500 127.500 126.000 1.500 RESID 75 (K): HA 4.560 4.560 4.646 -0.086 RESID 75 (K): CA 54.200 54.200 54.583 -0.383 RESID 75 (K): CB 36.400 36.400 35.484 0.916 RESID 75 (K): H 8.690 8.690 9.010 -0.320 RESID 76 (I): N 123.000 123.000 127.617 -4.617 RESID 76 (I): HA 4.600 4.600 5.033 -0.433 RESID 76 (I): CA 60.500 60.500 60.186 0.314 RESID 76 (I): CB 38.600 38.600 38.785 -0.185 RESID 76 (I): H 8.760 8.760 8.647 0.113 RESID 77 (Y): N 124.500 124.500 127.647 -3.147 RESID 77 (Y): HA 5.680 5.680 5.415 0.265 RESID 77 (Y): CA 55.700 55.700 56.722 -1.022 RESID 77 (Y): CB 43.700 43.700 41.160 2.540 RESID 77 (Y): H 9.060 9.060 9.454 -0.394 RESID 80 (N): HA 4.890 4.890 4.723 0.167 RESID 80 (N): CB 36.900 36.900 39.938 -3.038 RESID 81 (I): HA 4.980 4.980 4.165 0.815 RESID 81 (I): CA 62.600 62.600 60.559 2.041 RESID 82 (E): HA 4.220 4.220 4.011 0.209 RESID 82 (E): CA 58.900 58.900 59.377 -0.477 RESID 82 (E): CB 29.700 29.700 29.518 0.182 RESID 83 (D): N 113.800 113.800 115.897 -2.097 RESID 83 (D): CA 53.800 53.800 55.843 -2.043 RESID 83 (D): CB 42.900 42.900 40.814 2.086 RESID 83 (D): H 6.780 6.780 8.396 -1.616 RESID 84 (N): N 118.400 118.400 117.545 0.855 RESID 84 (N): HA 5.030 5.030 4.770 0.260 RESID 84 (N): CA 53.800 53.800 51.973 1.827 RESID 84 (N): CB 41.700 41.700 37.871 3.829 RESID 84 (N): H 7.590 7.590 7.778 -0.188 RESID 85 (Q): N 122.200 122.200 116.326 5.874 RESID 85 (Q): HA 4.730 4.730 4.422 0.308 RESID 85 (Q): CA 56.300 56.300 57.159 -0.859 RESID 85 (Q): CB 30.800 30.800 29.274 1.526 RESID 85 (Q): H 9.040 9.040 7.683 1.357 RESID 86 (D): N 126.100 126.100 121.937 4.163 RESID 86 (D): HA 4.410 4.410 4.258 0.152 RESID 86 (D): CA 58.800 58.800 57.728 1.072 RESID 86 (D): CB 40.200 40.200 40.732 -0.532 RESID 86 (D): H 10.270 10.270 7.805 2.465 RESID 87 (V): N 123.900 123.900 115.629 8.271 RESID 87 (V): HA 3.500 3.500 3.496 0.004 RESID 87 (V): CA 66.700 66.700 65.916 0.784 RESID 87 (V): CB 30.600 30.600 31.301 -0.701 RESID 87 (V): H 8.130 8.130 7.534 0.596 RESID 88 (A): N 121.700 121.700 123.166 -1.466 RESID 88 (A): HA 3.520 3.520 4.037 -0.517 RESID 88 (A): CA 55.000 55.000 55.133 -0.133 RESID 88 (A): CB 17.400 17.400 18.314 -0.914 RESID 88 (A): H 9.240 9.240 7.976 1.264 RESID 89 (T): N 113.300 113.300 113.889 -0.589 RESID 89 (T): HA 3.960 3.960 4.041 -0.081 RESID 89 (T): CA 66.500 66.500 65.898 0.602 RESID 89 (T): CB 68.600 68.600 68.382 0.218 RESID 89 (T): H 8.010 8.010 7.791 0.219 RESID 90 (Q): N 123.700 123.700 120.307 3.393 RESID 90 (Q): HA 3.850 3.850 4.050 -0.200 RESID 90 (Q): CA 59.000 59.000 57.958 1.042 RESID 90 (Q): CB 28.100 28.100 28.103 -0.003 RESID 90 (Q): H 8.210 8.210 8.047 0.163 RESID 91 (Y): N 112.700 112.700 116.994 -4.294 RESID 91 (Y): HA 4.440 4.440 4.473 -0.033 RESID 91 (Y): CA 59.100 59.100 58.988 0.112 RESID 91 (Y): CB 38.600 38.600 39.227 -0.627 RESID 91 (Y): H 7.780 7.780 8.098 -0.318 RESID 92 (G): N 110.000 110.000 108.073 1.927 RESID 92 (G): CA 47.200 47.200 44.683 2.517 RESID 92 (G): H 7.660 7.660 7.968 -0.308 RESID 93 (V): N 121.400 121.400 122.614 -1.214 RESID 93 (V): HA 3.880 3.880 4.163 -0.283 RESID 93 (V): CA 63.000 63.000 61.336 1.665 RESID 93 (V): CB 30.600 30.600 30.508 0.092 RESID 93 (V): H 8.570 8.570 8.302 0.268 RESID 94 (S): N 122.700 122.700 122.431 0.269 RESID 94 (S): HA 4.510 4.510 4.542 -0.032 RESID 94 (S): CA 57.700 57.700 57.915 -0.215 RESID 94 (S): CB 64.300 64.300 63.937 0.363 RESID 94 (S): H 8.460 8.460 8.690 -0.230 RESID 95 (A): N 125.000 125.000 123.830 1.170 RESID 95 (A): HA 4.650 4.650 4.725 -0.075 RESID 95 (A): CA 51.500 51.500 51.035 0.465 RESID 95 (A): CB 21.300 21.300 20.732 0.568 RESID 95 (A): H 7.870 7.870 7.514 0.356 RESID 96 (I): N 113.200 113.200 119.785 -6.585 RESID 96 (I): H 8.420 8.420 8.625 -0.205 RESID 98 (T): HA 5.180 5.180 4.950 0.230 RESID 98 (T): CA 63.600 63.600 61.769 1.831 RESID 98 (T): CB 73.400 73.400 72.093 1.307 RESID 99 (I): N 126.500 126.500 128.426 -1.926 RESID 99 (I): HA 5.600 5.600 4.708 0.892 RESID 99 (I): CA 58.500 58.500 60.003 -1.503 RESID 99 (I): CB 40.100 40.100 38.948 1.152 RESID 99 (I): H 9.300 9.300 9.231 0.069 RESID 100 (L): N 125.700 125.700 128.814 -3.114 RESID 100 (L): HA 5.140 5.140 4.332 0.808 RESID 100 (L): CA 53.200 53.200 54.674 -1.474 RESID 100 (L): CB 46.000 46.000 42.181 3.819 RESID 100 (L): H 9.100 9.100 9.113 -0.013 RESID 101 (M): N 117.800 117.800 121.512 -3.712 RESID 101 (M): HA 5.870 5.870 5.194 0.676 RESID 101 (M): CA 54.500 54.500 54.921 -0.421 RESID 101 (M): CB 34.200 34.200 34.645 -0.445 RESID 101 (M): H 8.110 8.110 8.187 -0.077 RESID 102 (F): N 123.300 123.300 117.871 5.429 RESID 102 (F): HA 5.580 5.580 4.994 0.586 RESID 102 (F): CA 56.100 56.100 56.832 -0.732 RESID 102 (F): CB 45.000 45.000 43.967 1.033 RESID 102 (F): H 9.970 9.970 9.128 0.842 RESID 103 (K): N 117.000 117.000 120.846 -3.846 RESID 103 (K): HA 4.590 4.590 4.906 -0.316 RESID 103 (K): CA 57.600 57.600 55.372 2.228 RESID 103 (K): CB 36.900 36.900 34.597 2.303 RESID 103 (K): H 8.640 8.640 8.895 -0.255 RESID 104 (N): N 130.400 130.400 125.178 5.222 RESID 104 (N): CA 54.300 54.300 54.263 0.037 RESID 104 (N): CB 37.100 37.100 38.034 -0.934 RESID 104 (N): H 10.180 10.180 9.127 1.053 RESID 105 (G): N 103.900 103.900 103.020 0.880 RESID 105 (G): CA 46.100 46.100 44.980 1.120 RESID 105 (G): H 9.840 9.840 8.517 1.323 RESID 106 (K): N 120.300 120.300 122.355 -2.055 RESID 106 (K): HA 4.730 4.730 4.389 0.341 RESID 106 (K): CA 54.500 54.500 56.160 -1.660 RESID 106 (K): CB 34.400 34.400 33.591 0.809 RESID 106 (K): H 7.840 7.840 7.849 -0.009 RESID 107 (K): N 124.800 124.800 124.127 0.673 RESID 107 (K): HA 3.620 3.620 4.416 -0.796 RESID 107 (K): CA 56.600 56.600 57.840 -1.240 RESID 107 (K): CB 31.600 31.600 32.638 -1.038 RESID 107 (K): H 8.870 8.870 8.550 0.320 RESID 108 (L): N 128.900 128.900 123.735 5.165 RESID 108 (L): HA 4.440 4.440 4.512 -0.072 RESID 108 (L): CA 55.300 55.300 54.050 1.250 RESID 108 (L): CB 44.200 44.200 45.029 -0.829 RESID 108 (L): H 9.300 9.300 8.447 0.853 RESID 109 (S): N 109.000 109.000 116.225 -7.225 RESID 109 (S): HA 4.550 4.550 4.445 0.105 RESID 109 (S): CA 57.200 57.200 58.988 -1.788 RESID 109 (S): CB 64.500 64.500 63.954 0.546 RESID 109 (S): H 7.260 7.260 8.414 -1.154 RESID 110 (Q): N 120.300 120.300 120.173 0.127 RESID 110 (Q): HA 5.220 5.220 4.760 0.460 RESID 110 (Q): CA 54.500 54.500 54.911 -0.411 RESID 110 (Q): CB 31.900 31.900 31.830 0.070 RESID 110 (Q): H 8.250 8.250 8.292 -0.042 RESID 111 (V): N 124.000 124.000 128.476 -4.476 RESID 111 (V): HA 4.340 4.340 4.173 0.167 RESID 111 (V): CA 61.800 61.800 62.246 -0.446 RESID 111 (V): CB 34.700 34.700 32.213 2.487 RESID 111 (V): H 9.260 9.260 9.013 0.247 RESID 112 (I): N 129.700 129.700 129.676 0.024 RESID 112 (I): CA 61.300 61.300 61.007 0.293 RESID 112 (I): CB 38.900 38.900 37.519 1.381 RESID 112 (I): H 8.990 8.990 8.335 0.655 RESID 113 (G): N 115.300 115.300 115.572 -0.272 RESID 113 (G): CA 43.800 43.800 44.383 -0.583 RESID 113 (G): H 8.420 8.420 8.582 -0.162 RESID 114 (A): N 120.400 120.400 123.785 -3.385 RESID 114 (A): HA 4.380 4.380 4.306 0.074 RESID 114 (A): CA 50.600 50.600 51.934 -1.334 RESID 114 (A): CB 18.600 18.600 17.926 0.674 RESID 114 (A): H 8.400 8.400 8.423 -0.023 RESID 115 (D): N 120.700 120.700 122.397 -1.697 RESID 115 (D): HA 4.770 4.770 4.863 -0.093 RESID 115 (D): CA 52.500 52.500 53.228 -0.728 RESID 115 (D): CB 40.700 40.700 42.511 -1.811 RESID 115 (D): H 7.600 7.600 8.023 -0.423 RESID 116 (I): N 125.900 125.900 126.430 -0.530 RESID 116 (I): HA 4.020 4.020 3.796 0.224 RESID 116 (I): CA 60.900 60.900 62.910 -2.010 RESID 116 (I): CB 38.500 38.500 38.270 0.230 RESID 116 (I): H 8.560 8.560 8.755 -0.195 RESID 117 (S): N 117.900 117.900 115.638 2.262 RESID 117 (S): HA 4.190 4.190 4.076 0.114 RESID 117 (S): CA 61.800 61.800 61.975 -0.175 RESID 117 (S): CB 62.000 62.000 62.729 -0.729 RESID 117 (S): H 8.330 8.330 8.231 0.099 RESID 118 (K): N 123.300 123.300 122.215 1.085 RESID 118 (K): HA 4.220 4.220 4.107 0.113 RESID 118 (K): CA 57.900 57.900 58.275 -0.374 RESID 118 (K): CB 32.400 32.400 31.721 0.679 RESID 118 (K): H 7.500 7.500 8.152 -0.652 RESID 119 (I): N 119.000 119.000 120.349 -1.349 RESID 119 (I): HA 3.440 3.440 3.661 -0.221 RESID 119 (I): CA 66.300 66.300 65.789 0.511 RESID 119 (I): CB 37.800 37.800 37.882 -0.082 RESID 119 (I): H 7.620 7.620 8.025 -0.405 RESID 120 (I): N 118.800 118.800 119.549 -0.749 RESID 120 (I): HA 3.440 3.440 3.622 -0.182 RESID 120 (I): CA 66.300 66.300 63.347 2.953 RESID 120 (I): CB 38.300 38.300 37.647 0.653 RESID 120 (I): H 8.400 8.400 8.370 0.030 RESID 121 (S): N 113.900 113.900 115.921 -2.021 RESID 121 (S): HA 4.190 4.190 4.065 0.125 RESID 121 (S): CA 62.100 62.100 62.523 -0.423 RESID 121 (S): CB 62.500 62.500 62.620 -0.120 RESID 121 (S): H 7.930 7.930 8.141 -0.211 RESID 122 (E): N 119.400 119.400 120.966 -1.566 RESID 122 (E): HA 4.150 4.150 4.122 0.028 RESID 122 (E): CA 58.600 58.600 58.452 0.148 RESID 122 (E): CB 29.100 29.100 29.300 -0.200 RESID 122 (E): H 8.000 8.000 8.011 -0.011 RESID 123 (I): N 121.600 121.600 121.443 0.157 RESID 123 (I): HA 3.380 3.380 3.433 -0.053 RESID 123 (I): CA 66.100 66.100 65.581 0.520 RESID 123 (I): CB 37.800 37.800 37.384 0.416 RESID 123 (I): H 8.350 8.350 8.295 0.055 RESID 124 (N): N 116.000 116.000 117.298 -1.298 RESID 124 (N): HA 4.330 4.330 4.265 0.065 RESID 124 (N): CA 56.000 56.000 55.936 0.064 RESID 124 (N): CB 37.700 37.700 37.617 0.083 RESID 124 (N): H 8.240 8.240 8.323 -0.083 RESID 125 (N): N 115.400 115.400 118.792 -3.392 RESID 125 (N): HA 4.640 4.640 4.467 0.173 RESID 125 (N): CA 54.400 54.400 55.553 -1.153 RESID 125 (N): CB 39.200 39.200 38.567 0.633 RESID 125 (N): H 7.950 7.950 8.196 -0.246 RESID 126 (N): N 115.400 115.400 115.903 -0.503 RESID 126 (N): HA 5.030 5.030 4.771 0.259 RESID 126 (N): CA 54.300 54.300 54.565 -0.265 RESID 126 (N): CB 42.300 42.300 40.125 2.175 RESID 126 (N): H 7.710 7.710 8.174 -0.464 RESID 127 (I): N 117.300 117.300 120.633 -3.333 RESID 127 (I): HA 4.320 4.320 3.981 0.339 RESID 127 (I): CA 62.300 62.300 64.101 -1.801 RESID 127 (I): CB 39.300 39.300 39.001 0.299 RESID 127 (I): H 7.520 7.520 8.009 -0.489 N HA C CA CB H RESID 11 (T): -4.510 ----- ----- 0.059 0.713 -0.070 RESID 12 (L): -4.507 ----- ----- 0.859 1.762 -0.341 RESID 13 (E): -4.651 -0.333 ----- 0.279 -1.931 0.232 RESID 14 (A): -4.852 -0.332 ----- ----- -0.290 -0.003 RESID 15 (Q): -2.689 ----- ----- 0.380 ----- 0.388 RESID 16 (T): 0.884 ----- ----- -1.014 0.681 -0.246 RESID 17 (Q): 1.819 ----- ----- 0.482 -1.128 0.792 RESID 18 (G): -1.230 ----- ----- 0.083 ----- 0.091 RESID 19 (P): ----- 0.099 ----- 0.028 -0.123 ----- RESID 20 (G): 0.908 ----- ----- -0.836 ----- 0.099 RESID 21 (S): -3.145 -0.173 ----- -0.710 0.538 0.025 RESID 22 (M): 1.352 -0.058 ----- 0.855 -0.677 0.557 RESID 23 (I): 2.107 -0.271 ----- 1.452 0.862 1.070 RESID 24 (E): 1.204 -0.181 ----- 1.405 -0.356 -0.189 RESID 25 (Q): 0.223 0.291 ----- -0.233 1.161 0.251 RESID 26 (I): 2.349 -0.250 ----- 0.384 0.895 0.101 RESID 27 (G): -0.155 ----- ----- -0.770 ----- -0.088 RESID 28 (D): -0.161 0.030 ----- 0.094 1.174 -0.435 RESID 29 (S): -0.369 0.034 ----- -0.221 -0.217 0.181 RESID 30 (E): -0.227 0.082 ----- -0.566 1.745 0.127 RESID 31 (F): -1.594 -0.272 ----- 0.748 1.719 -0.864 RESID 32 (D): 0.987 0.671 ----- -1.802 -0.026 0.731 RESID 33 (N): -0.317 -0.115 ----- 0.150 0.754 0.141 RESID 34 (K): -6.513 0.003 ----- -1.956 1.583 -0.617 RESID 35 (V): -4.460 0.387 ----- -2.473 1.055 -0.341 RESID 36 (T): -0.619 -0.408 ----- 1.207 -0.674 -0.973 RESID 37 (S): -2.971 -0.027 ----- -0.440 0.468 0.198 RESID 38 (C): -0.369 -0.206 ----- 0.238 -1.350 -0.679 RESID 39 (N): 5.405 0.318 ----- -1.486 -0.901 0.235 RESID 40 (D): 1.342 -0.161 ----- -0.524 -1.270 -0.294 RESID 41 (N): -1.709 -0.246 ----- -0.315 -0.226 1.161 RESID 42 (I): 0.668 -0.220 ----- -0.349 1.469 0.219 RESID 43 (L): -3.020 ----- ----- -0.169 -0.722 -0.867 RESID 44 (I): 1.674 0.034 ----- -0.140 0.365 0.553 RESID 45 (L): 0.470 0.095 ----- 0.233 0.572 0.144 RESID 46 (V): -1.609 -0.323 ----- 0.583 -0.028 0.376 RESID 47 (D): -2.629 0.011 ----- -1.034 -5.309 0.390 RESID 48 (F): -7.428 ----- ----- ----- ----- 0.234 RESID 55 (P): ----- 0.177 ----- 0.506 1.223 ----- RESID 56 (C): -3.890 ----- ----- 4.878 8.890 0.285 RESID 57 (R): -1.597 ----- ----- 0.104 -0.035 0.359 RESID 58 (S): -0.860 -0.073 ----- -0.416 -0.673 0.353 RESID 59 (L): -1.491 0.332 ----- -1.393 2.557 0.183 RESID 60 (E): -0.263 ----- ----- ----- ----- -1.384 RESID 61 (P): ----- 0.142 ----- -0.249 -0.468 ----- RESID 62 (Q): -3.491 0.210 ----- -1.160 0.025 -1.019 RESID 63 (L): -0.183 0.028 ----- -0.473 -0.324 -0.414 RESID 64 (E): 0.433 -0.030 ----- -0.141 0.128 -0.287 RESID 65 (K): -4.538 0.027 ----- -0.416 -0.466 -0.923 RESID 66 (L): 0.409 0.124 ----- 0.367 0.023 -0.511 RESID 67 (A): -1.206 -0.084 ----- -0.538 0.014 0.042 RESID 68 (Q): -4.636 0.121 ----- -0.870 0.239 -0.781 RESID 69 (Q): -1.221 0.085 ----- -0.125 0.640 -0.080 RESID 70 (Y): 2.731 0.295 ----- ----- 18.604 -0.302 RESID 71 (T): -3.976 -0.017 ----- -0.427 0.913 -0.822 RESID 72 (E): -1.678 0.067 ----- 0.206 0.254 0.022 RESID 73 (N): -1.576 0.077 ----- 0.932 -0.421 -0.385 RESID 74 (V): -1.214 0.514 ----- -1.187 0.329 -0.139 RESID 75 (K): 1.500 -0.086 ----- -0.383 0.916 -0.320 RESID 76 (I): -4.617 -0.433 ----- 0.314 -0.185 0.113 RESID 77 (Y): -3.147 0.265 ----- -1.022 2.540 -0.394 RESID 80 (N): ----- 0.167 ----- ----- -3.038 ----- RESID 81 (I): ----- 0.815 ----- 2.041 ----- ----- RESID 82 (E): ----- 0.209 ----- -0.477 0.182 ----- RESID 83 (D): -2.097 ----- ----- -2.043 2.086 -1.616 RESID 84 (N): 0.855 0.260 ----- 1.827 3.829 -0.188 RESID 85 (Q): 5.874 0.308 ----- -0.859 1.526 1.357 RESID 86 (D): 4.163 0.152 ----- 1.072 -0.532 2.465 RESID 87 (V): 8.271 0.004 ----- 0.784 -0.701 0.596 RESID 88 (A): -1.466 -0.517 ----- -0.133 -0.914 1.264 RESID 89 (T): -0.589 -0.081 ----- 0.602 0.218 0.219 RESID 90 (Q): 3.393 -0.200 ----- 1.042 -0.003 0.163 RESID 91 (Y): -4.294 -0.033 ----- 0.112 -0.627 -0.318 RESID 92 (G): 1.927 ----- ----- 2.517 ----- -0.308 RESID 93 (V): -1.214 -0.283 ----- 1.665 0.092 0.268 RESID 94 (S): 0.269 -0.032 ----- -0.215 0.363 -0.230 RESID 95 (A): 1.170 -0.075 ----- 0.465 0.568 0.356 RESID 96 (I): -6.585 ----- ----- ----- ----- -0.205 RESID 98 (T): ----- 0.230 ----- 1.831 1.307 ----- RESID 99 (I): -1.926 0.892 ----- -1.503 1.152 0.069 RESID 100 (L): -3.114 0.808 ----- -1.474 3.819 -0.013 RESID 101 (M): -3.712 0.676 ----- -0.421 -0.445 -0.077 RESID 102 (F): 5.429 0.586 ----- -0.732 1.033 0.842 RESID 103 (K): -3.846 -0.316 ----- 2.228 2.303 -0.255 RESID 104 (N): 5.222 ----- ----- 0.037 -0.934 1.053 RESID 105 (G): 0.880 ----- ----- 1.120 ----- 1.323 RESID 106 (K): -2.055 0.341 ----- -1.660 0.809 -0.009 RESID 107 (K): 0.673 -0.796 ----- -1.240 -1.038 0.320 RESID 108 (L): 5.165 -0.072 ----- 1.250 -0.829 0.853 RESID 109 (S): -7.225 0.105 ----- -1.788 0.546 -1.154 RESID 110 (Q): 0.127 0.460 ----- -0.411 0.070 -0.042 RESID 111 (V): -4.476 0.167 ----- -0.446 2.487 0.247 RESID 112 (I): 0.024 ----- ----- 0.293 1.381 0.655 RESID 113 (G): -0.272 ----- ----- -0.583 ----- -0.162 RESID 114 (A): -3.385 0.074 ----- -1.334 0.674 -0.023 RESID 115 (D): -1.697 -0.093 ----- -0.728 -1.811 -0.423 RESID 116 (I): -0.530 0.224 ----- -2.010 0.230 -0.195 RESID 117 (S): 2.262 0.114 ----- -0.175 -0.729 0.099 RESID 118 (K): 1.085 0.113 ----- -0.374 0.679 -0.652 RESID 119 (I): -1.349 -0.221 ----- 0.511 -0.082 -0.405 RESID 120 (I): -0.749 -0.182 ----- 2.953 0.653 0.030 RESID 121 (S): -2.021 0.125 ----- -0.423 -0.120 -0.211 RESID 122 (E): -1.566 0.028 ----- 0.148 -0.200 -0.011 RESID 123 (I): 0.157 -0.053 ----- 0.520 0.416 0.055 RESID 124 (N): -1.298 0.065 ----- 0.064 0.083 -0.083 RESID 125 (N): -3.392 0.173 ----- -1.153 0.633 -0.246 RESID 126 (N): -0.503 0.259 ----- -0.265 2.175 -0.464 RESID 127 (I): -3.333 0.339 ----- -1.801 0.299 -0.489 DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 102 Average Difference: 0.871 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 100 Average Difference: -0.073 +/- 0.310 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: 1.135 ppm Count: 103 Average Difference: 0.058 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 2.453 ppm Count: 97 Average Difference: -0.563 +/- 2.400 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 102 Average Difference: -0.004 +/- 0.600 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 112.512 -2.712 RESID 10 (G): CA 45.100 45.100 45.651 -0.551 RESID 10 (G): H 8.490 8.490 8.341 0.149 RESID 11 (T): N 113.600 113.600 118.972 -5.372 RESID 11 (T): CA 62.100 62.100 62.290 -0.190 RESID 11 (T): CB 69.900 69.900 70.849 -0.949 RESID 11 (T): H 8.100 8.100 8.944 -0.844 RESID 12 (L): N 124.000 124.000 121.056 2.944 RESID 12 (L): CA 55.300 55.300 57.010 -1.710 RESID 12 (L): CB 42.200 42.200 41.654 0.546 RESID 12 (L): H 8.390 8.390 8.246 0.144 RESID 13 (E): N 121.400 121.400 118.924 2.476 RESID 13 (E): HA 4.220 4.220 4.052 0.168 RESID 13 (E): CA 56.900 56.900 57.012 -0.112 RESID 13 (E): CB 29.900 29.900 29.514 0.386 RESID 13 (E): H 8.440 8.440 8.010 0.430 RESID 14 (A): N 124.200 124.200 129.205 -5.005 RESID 14 (A): HA 4.300 4.300 4.365 -0.065 RESID 14 (A): CB 19.100 19.100 18.948 0.152 RESID 14 (A): H 8.290 8.290 8.615 -0.325 RESID 15 (Q): N 119.000 119.000 124.785 -5.785 RESID 15 (Q): CA 55.800 55.800 55.933 -0.133 RESID 15 (Q): H 8.380 8.380 8.094 0.286 RESID 16 (T): N 114.800 114.800 121.696 -6.896 RESID 16 (T): CA 62.000 62.000 63.350 -1.350 RESID 16 (T): CB 69.900 69.900 67.806 2.094 RESID 16 (T): H 8.190 8.190 8.371 -0.181 RESID 17 (Q): N 122.300 122.300 126.475 -4.175 RESID 17 (Q): CA 55.700 55.700 55.233 0.467 RESID 17 (Q): CB 29.200 29.200 27.178 2.022 RESID 17 (Q): H 8.450 8.450 8.136 0.314 RESID 18 (G): N 110.500 110.500 111.101 -0.601 RESID 18 (G): CA 44.500 44.500 43.062 1.438 RESID 18 (G): H 8.370 8.370 7.837 0.533 RESID 19 (P): HA 4.440 4.440 4.409 0.031 RESID 19 (P): CA 63.400 63.400 62.436 0.964 RESID 19 (P): CB 32.100 32.100 29.899 2.201 RESID 20 (G): N 109.800 109.800 110.638 -0.838 RESID 20 (G): CA 45.000 45.000 44.697 0.303 RESID 20 (G): H 8.620 8.620 8.060 0.560 RESID 21 (S): N 114.600 114.600 115.455 -0.855 RESID 21 (S): HA 4.510 4.510 4.235 0.275 RESID 21 (S): CA 57.400 57.400 58.763 -1.363 RESID 21 (S): CB 64.000 64.000 63.288 0.712 RESID 21 (S): H 8.100 8.100 8.142 -0.042 RESID 22 (M): N 124.500 124.500 121.236 3.264 RESID 22 (M): HA 4.470 4.470 4.409 0.061 RESID 22 (M): CA 55.800 55.800 55.451 0.349 RESID 22 (M): CB 32.600 32.600 32.536 0.064 RESID 22 (M): H 9.480 9.480 8.373 1.107 RESID 23 (I): N 122.400 122.400 118.337 4.063 RESID 23 (I): HA 4.020 4.020 4.256 -0.236 RESID 23 (I): CA 60.500 60.500 58.423 2.077 RESID 23 (I): CB 37.600 37.600 37.501 0.099 RESID 23 (I): H 8.510 8.510 7.358 1.152 RESID 24 (E): N 129.200 129.200 125.775 3.425 RESID 24 (E): HA 4.370 4.370 4.556 -0.186 RESID 24 (E): CA 56.300 56.300 53.803 2.497 RESID 24 (E): CB 31.500 31.500 32.796 -1.296 RESID 24 (E): H 8.180 8.180 8.307 -0.127 RESID 25 (Q): N 124.600 124.600 122.259 2.341 RESID 25 (Q): HA 5.120 5.120 5.070 0.050 RESID 25 (Q): CA 55.400 55.400 54.011 1.389 RESID 25 (Q): CB 30.500 30.500 30.012 0.488 RESID 25 (Q): H 8.820 8.820 8.360 0.460 RESID 26 (I): N 118.700 118.700 116.328 2.372 RESID 26 (I): HA 4.820 4.820 4.833 -0.013 RESID 26 (I): CA 59.400 59.400 58.763 0.637 RESID 26 (I): CB 42.900 42.900 42.074 0.826 RESID 26 (I): H 8.810 8.810 8.993 -0.183 RESID 27 (G): N 107.400 107.400 105.868 1.532 RESID 27 (G): CA 43.200 43.200 43.152 0.048 RESID 27 (G): H 8.200 8.200 8.380 -0.180 RESID 28 (D): N 119.000 119.000 120.206 -1.206 RESID 28 (D): HA 4.420 4.420 4.786 -0.366 RESID 28 (D): CA 57.900 57.900 58.692 -0.792 RESID 28 (D): CB 42.200 42.200 41.006 1.194 RESID 28 (D): H 8.130 8.130 8.869 -0.739 RESID 29 (S): N 112.100 112.100 113.914 -1.814 RESID 29 (S): HA 4.320 4.320 4.274 0.046 RESID 29 (S): CA 60.800 60.800 61.250 -0.450 RESID 29 (S): CB 62.700 62.700 62.950 -0.250 RESID 29 (S): H 8.750 8.750 8.704 0.046 RESID 30 (E): N 119.000 119.000 121.522 -2.522 RESID 30 (E): HA 4.590 4.590 4.116 0.474 RESID 30 (E): CA 56.300 56.300 58.378 -2.078 RESID 30 (E): CB 31.700 31.700 29.289 2.411 RESID 30 (E): H 7.660 7.660 7.541 0.119 RESID 31 (F): N 121.100 121.100 119.573 1.527 RESID 31 (F): HA 3.580 3.580 3.897 -0.317 RESID 31 (F): CA 63.200 63.200 62.231 0.969 RESID 31 (F): CB 40.800 40.800 38.327 2.473 RESID 31 (F): H 7.510 7.510 7.738 -0.228 RESID 32 (D): N 118.500 118.500 118.116 0.384 RESID 32 (D): HA 4.650 4.650 4.164 0.486 RESID 32 (D): CA 56.700 56.700 57.809 -1.109 RESID 32 (D): CB 40.300 40.300 40.252 0.048 RESID 32 (D): H 8.890 8.890 8.032 0.858 RESID 33 (N): N 117.100 117.100 119.245 -2.145 RESID 33 (N): HA 4.200 4.200 4.322 -0.122 RESID 33 (N): CA 56.100 56.100 56.128 -0.028 RESID 33 (N): CB 39.100 39.100 38.674 0.426 RESID 33 (N): H 8.330 8.330 7.562 0.768 RESID 34 (K): N 112.900 112.900 118.942 -6.042 RESID 34 (K): HA 4.020 4.020 3.996 0.024 RESID 34 (K): CA 56.400 56.400 58.599 -2.200 RESID 34 (K): CB 33.100 33.100 31.846 1.254 RESID 34 (K): H 7.740 7.740 8.279 -0.539 RESID 35 (V): N 114.600 114.600 118.014 -3.414 RESID 35 (V): HA 4.060 4.060 3.768 0.292 RESID 35 (V): CA 63.800 63.800 65.863 -2.063 RESID 35 (V): CB 32.400 32.400 31.757 0.643 RESID 35 (V): H 7.690 7.690 8.240 -0.550 RESID 36 (T): N 110.000 110.000 112.180 -2.180 RESID 36 (T): HA 3.720 3.720 4.093 -0.373 RESID 36 (T): CA 65.300 65.300 64.659 0.641 RESID 36 (T): CB 68.200 68.200 68.537 -0.337 RESID 36 (T): H 7.030 7.030 8.182 -1.152 RESID 37 (S): N 113.600 113.600 115.313 -1.713 RESID 37 (S): HA 4.470 4.470 4.424 0.046 RESID 37 (S): CA 58.800 58.800 58.773 0.027 RESID 37 (S): CB 63.400 63.400 63.224 0.177 RESID 37 (S): H 8.350 8.350 8.023 0.327 RESID 38 (C): N 120.000 120.000 122.276 -2.276 RESID 38 (C): HA 4.080 4.080 4.374 -0.294 RESID 38 (C): CA 59.800 59.800 59.762 0.038 RESID 38 (C): CB 27.900 27.900 26.147 1.753 RESID 38 (C): H 6.810 6.810 7.452 -0.642 RESID 39 (N): N 124.300 124.300 122.980 1.320 RESID 39 (N): HA 5.110 5.110 4.478 0.632 RESID 39 (N): CA 52.500 52.500 55.366 -2.866 RESID 39 (N): CB 38.600 38.600 39.336 -0.736 RESID 39 (N): H 8.750 8.750 8.444 0.306 RESID 40 (D): N 119.000 119.000 117.577 1.423 RESID 40 (D): HA 4.590 4.590 4.797 -0.207 RESID 40 (D): CA 53.400 53.400 53.971 -0.571 RESID 40 (D): CB 42.100 42.100 43.005 -0.905 RESID 40 (D): H 7.720 7.720 8.226 -0.506 RESID 41 (N): N 115.300 115.300 116.737 -1.437 RESID 41 (N): HA 4.180 4.180 4.397 -0.217 RESID 41 (N): CA 54.400 54.400 54.487 -0.087 RESID 41 (N): CB 37.900 37.900 38.325 -0.425 RESID 41 (N): H 9.750 9.750 8.625 1.125 RESID 42 (I): N 120.800 120.800 119.616 1.184 RESID 42 (I): HA 4.020 4.020 4.221 -0.201 RESID 42 (I): CA 59.500 59.500 59.788 -0.288 RESID 42 (I): CB 37.500 37.500 35.987 1.513 RESID 42 (I): H 7.860 7.860 7.712 0.148 RESID 43 (L): N 128.500 128.500 130.038 -1.538 RESID 43 (L): CA 54.600 54.600 54.352 0.248 RESID 43 (L): CB 42.500 42.500 42.833 -0.333 RESID 43 (L): H 8.140 8.140 8.826 -0.686 RESID 44 (I): N 128.800 128.800 126.869 1.931 RESID 44 (I): HA 5.050 5.050 5.349 -0.299 RESID 44 (I): CA 60.000 60.000 60.241 -0.241 RESID 44 (I): CB 40.100 40.100 40.010 0.090 RESID 44 (I): H 9.650 9.650 9.243 0.407 RESID 45 (L): N 129.500 129.500 128.308 1.192 RESID 45 (L): HA 5.280 5.280 5.121 0.159 RESID 45 (L): CA 54.100 54.100 53.994 0.106 RESID 45 (L): CB 45.000 45.000 43.708 1.292 RESID 45 (L): H 9.390 9.390 9.028 0.362 RESID 46 (V): N 120.100 120.100 125.391 -5.291 RESID 46 (V): HA 4.600 4.600 5.235 -0.635 RESID 46 (V): CA 61.300 61.300 61.058 0.242 RESID 46 (V): CB 33.600 33.600 32.837 0.763 RESID 46 (V): H 9.450 9.450 9.278 0.172 RESID 47 (D): N 125.600 125.600 126.187 -0.587 RESID 47 (D): HA 5.170 5.170 4.902 0.268 RESID 47 (D): CA 52.000 52.000 52.194 -0.194 RESID 47 (D): CB 38.600 38.600 42.837 -4.237 RESID 47 (D): H 9.280 9.280 8.697 0.583 RESID 48 (F): N 118.100 118.100 121.533 -3.433 RESID 48 (F): H 8.750 8.750 8.770 -0.020 RESID 55 (P): HA 4.500 4.500 4.812 -0.312 RESID 55 (P): CA 64.800 64.800 62.763 2.037 RESID 55 (P): CB 32.300 32.300 30.821 1.479 RESID 56 (C): N 110.000 110.000 119.499 -9.499 RESID 56 (C): CA 64.600 64.600 62.614 1.986 RESID 56 (C): CB 34.700 34.700 26.642 8.058 RESID 56 (C): H 8.250 8.250 8.540 -0.290 RESID 57 (R): N 120.300 120.300 119.726 0.574 RESID 57 (R): CA 58.900 58.900 59.330 -0.430 RESID 57 (R): CB 29.600 29.600 30.034 -0.434 RESID 57 (R): H 7.990 7.990 8.414 -0.424 RESID 58 (S): N 113.600 113.600 114.630 -1.030 RESID 58 (S): HA 4.330 4.330 4.430 -0.100 RESID 58 (S): CA 60.700 60.700 61.132 -0.432 RESID 58 (S): CB 62.800 62.800 63.625 -0.825 RESID 58 (S): H 8.000 8.000 7.626 0.374 RESID 59 (L): N 120.600 120.600 122.104 -1.504 RESID 59 (L): HA 4.400 4.400 4.151 0.249 RESID 59 (L): CA 56.100 56.100 57.498 -1.398 RESID 59 (L): CB 43.300 43.300 41.013 2.287 RESID 59 (L): H 7.510 7.510 8.217 -0.707 RESID 60 (E): N 118.700 118.700 119.922 -1.222 RESID 60 (E): H 7.340 7.340 8.795 -1.455 RESID 61 (P): HA 4.410 4.410 4.285 0.125 RESID 61 (P): CA 65.600 65.600 65.730 -0.130 RESID 61 (P): CB 30.900 30.900 31.447 -0.547 RESID 62 (Q): N 115.100 115.100 118.904 -3.804 RESID 62 (Q): HA 4.200 4.200 4.016 0.184 RESID 62 (Q): CA 58.100 58.100 59.363 -1.263 RESID 62 (Q): CB 28.500 28.500 28.544 -0.044 RESID 62 (Q): H 7.120 7.120 8.229 -1.109 RESID 63 (L): N 120.000 120.000 120.206 -0.206 RESID 63 (L): HA 3.990 3.990 4.004 -0.014 RESID 63 (L): CA 57.400 57.400 57.916 -0.516 RESID 63 (L): CB 41.400 41.400 41.811 -0.411 RESID 63 (L): H 8.150 8.150 8.533 -0.383 RESID 64 (E): N 119.000 119.000 118.746 0.254 RESID 64 (E): HA 3.840 3.840 3.940 -0.100 RESID 64 (E): CA 59.600 59.600 59.630 -0.030 RESID 64 (E): CB 29.400 29.400 29.262 0.138 RESID 64 (E): H 8.280 8.280 8.310 -0.030 RESID 65 (K): N 117.000 117.000 121.607 -4.607 RESID 65 (K): HA 4.080 4.080 4.256 -0.176 RESID 65 (K): CA 59.100 59.100 58.702 0.398 RESID 65 (K): CB 32.000 32.000 32.044 -0.044 RESID 65 (K): H 7.170 7.170 8.041 -0.871 RESID 66 (L): N 119.700 119.700 119.244 0.456 RESID 66 (L): HA 4.210 4.210 3.939 0.271 RESID 66 (L): CA 57.900 57.900 57.702 0.198 RESID 66 (L): CB 41.700 41.700 41.535 0.165 RESID 66 (L): H 7.650 7.650 8.154 -0.504 RESID 67 (A): N 120.800 120.800 122.183 -1.383 RESID 67 (A): HA 3.860 3.860 3.916 -0.056 RESID 67 (A): CA 54.700 54.700 55.213 -0.513 RESID 67 (A): CB 18.100 18.100 18.330 -0.230 RESID 67 (A): H 8.470 8.470 8.499 -0.029 RESID 68 (Q): N 113.200 113.200 116.743 -3.543 RESID 68 (Q): HA 4.060 4.060 3.979 0.081 RESID 68 (Q): CA 57.700 57.700 58.302 -0.602 RESID 68 (Q): CB 28.900 28.900 28.867 0.033 RESID 68 (Q): H 7.370 7.370 8.069 -0.699 RESID 69 (Q): N 119.500 119.500 117.723 1.777 RESID 69 (Q): HA 4.030 4.030 4.101 -0.071 RESID 69 (Q): CA 57.900 57.900 57.645 0.255 RESID 69 (Q): CB 29.000 29.000 28.866 0.134 RESID 69 (Q): H 7.960 7.960 7.788 0.172 RESID 70 (Y): N 117.200 117.200 115.149 2.051 RESID 70 (Y): HA 4.990 4.990 4.751 0.239 RESID 70 (Y): CB 57.200 57.200 38.429 18.771 RESID 70 (Y): H 7.970 7.970 8.287 -0.317 RESID 71 (T): N 112.100 112.100 116.365 -4.265 RESID 71 (T): HA 4.190 4.190 4.220 -0.030 RESID 71 (T): CA 64.800 64.800 65.047 -0.247 RESID 71 (T): CB 69.300 69.300 68.616 0.684 RESID 71 (T): H 7.100 7.100 8.132 -1.032 RESID 72 (E): N 117.400 117.400 119.389 -1.989 RESID 72 (E): HA 4.300 4.300 4.136 0.164 RESID 72 (E): CA 58.200 58.200 58.621 -0.421 RESID 72 (E): CB 30.200 30.200 29.674 0.527 RESID 72 (E): H 8.620 8.620 8.692 -0.072 RESID 73 (N): N 113.100 113.100 114.520 -1.420 RESID 73 (N): HA 5.000 5.000 5.035 -0.035 RESID 73 (N): CA 54.100 54.100 53.156 0.944 RESID 73 (N): CB 41.300 41.300 41.116 0.184 RESID 73 (N): H 8.030 8.030 8.395 -0.365 RESID 74 (V): N 119.300 119.300 120.358 -1.058 RESID 74 (V): HA 5.550 5.550 5.106 0.444 RESID 74 (V): CA 60.000 60.000 61.074 -1.074 RESID 74 (V): CB 35.900 35.900 35.760 0.141 RESID 74 (V): H 7.920 7.920 8.161 -0.241 RESID 75 (K): N 127.500 127.500 124.957 2.543 RESID 75 (K): HA 4.560 4.560 4.756 -0.196 RESID 75 (K): CA 54.200 54.200 55.132 -0.932 RESID 75 (K): CB 36.400 36.400 36.919 -0.519 RESID 75 (K): H 8.690 8.690 8.988 -0.298 RESID 76 (I): N 123.000 123.000 124.765 -1.765 RESID 76 (I): HA 4.600 4.600 5.169 -0.569 RESID 76 (I): CA 60.500 60.500 59.980 0.520 RESID 76 (I): CB 38.600 38.600 39.653 -1.052 RESID 76 (I): H 8.760 8.760 8.584 0.176 RESID 77 (Y): N 124.500 124.500 126.695 -2.195 RESID 77 (Y): HA 5.680 5.680 5.678 0.002 RESID 77 (Y): CA 55.700 55.700 56.280 -0.580 RESID 77 (Y): CB 43.700 43.700 43.253 0.447 RESID 77 (Y): H 9.060 9.060 9.373 -0.313 RESID 80 (N): HA 4.890 4.890 4.821 0.069 RESID 80 (N): CB 36.900 36.900 40.212 -3.312 RESID 81 (I): HA 4.980 4.980 4.313 0.667 RESID 81 (I): CA 62.600 62.600 59.893 2.707 RESID 82 (E): HA 4.220 4.220 4.051 0.169 RESID 82 (E): CA 58.900 58.900 59.501 -0.601 RESID 82 (E): CB 29.700 29.700 29.080 0.620 RESID 83 (D): N 113.800 113.800 117.776 -3.976 RESID 83 (D): CA 53.800 53.800 55.831 -2.031 RESID 83 (D): CB 42.900 42.900 40.745 2.155 RESID 83 (D): H 6.780 6.780 8.396 -1.616 RESID 84 (N): N 118.400 118.400 117.742 0.658 RESID 84 (N): HA 5.030 5.030 4.985 0.045 RESID 84 (N): CA 53.800 53.800 52.582 1.218 RESID 84 (N): CB 41.700 41.700 39.123 2.577 RESID 84 (N): H 7.590 7.590 7.754 -0.164 RESID 85 (Q): N 122.200 122.200 118.168 4.032 RESID 85 (Q): HA 4.730 4.730 4.563 0.167 RESID 85 (Q): CA 56.300 56.300 55.849 0.451 RESID 85 (Q): CB 30.800 30.800 29.383 1.417 RESID 85 (Q): H 9.040 9.040 8.185 0.855 RESID 86 (D): N 126.100 126.100 123.322 2.778 RESID 86 (D): HA 4.410 4.410 4.318 0.092 RESID 86 (D): CA 58.800 58.800 58.354 0.446 RESID 86 (D): CB 40.200 40.200 40.283 -0.083 RESID 86 (D): H 10.270 10.270 8.238 2.032 RESID 87 (V): N 123.900 123.900 119.069 4.831 RESID 87 (V): HA 3.500 3.500 3.652 -0.152 RESID 87 (V): CA 66.700 66.700 65.847 0.853 RESID 87 (V): CB 30.600 30.600 31.685 -1.085 RESID 87 (V): H 8.130 8.130 8.605 -0.475 RESID 88 (A): N 121.700 121.700 120.923 0.777 RESID 88 (A): HA 3.520 3.520 4.087 -0.567 RESID 88 (A): CA 55.000 55.000 55.203 -0.202 RESID 88 (A): CB 17.400 17.400 18.022 -0.622 RESID 88 (A): H 9.240 9.240 7.938 1.302 RESID 89 (T): N 113.300 113.300 114.395 -1.095 RESID 89 (T): HA 3.960 3.960 4.023 -0.063 RESID 89 (T): CA 66.500 66.500 66.046 0.454 RESID 89 (T): CB 68.600 68.600 68.795 -0.195 RESID 89 (T): H 8.010 8.010 7.790 0.220 RESID 90 (Q): N 123.700 123.700 119.710 3.990 RESID 90 (Q): HA 3.850 3.850 4.103 -0.253 RESID 90 (Q): CA 59.000 59.000 58.226 0.774 RESID 90 (Q): CB 28.100 28.100 28.505 -0.405 RESID 90 (Q): H 8.210 8.210 8.054 0.156 RESID 91 (Y): N 112.700 112.700 117.095 -4.395 RESID 91 (Y): HA 4.440 4.440 4.459 -0.019 RESID 91 (Y): CA 59.100 59.100 59.125 -0.025 RESID 91 (Y): CB 38.600 38.600 39.185 -0.585 RESID 91 (Y): H 7.780 7.780 8.051 -0.271 RESID 92 (G): N 110.000 110.000 108.846 1.154 RESID 92 (G): CA 47.200 47.200 45.080 2.120 RESID 92 (G): H 7.660 7.660 7.783 -0.123 RESID 93 (V): N 121.400 121.400 120.315 1.085 RESID 93 (V): HA 3.880 3.880 3.970 -0.090 RESID 93 (V): CA 63.000 63.000 63.445 -0.445 RESID 93 (V): CB 30.600 30.600 31.900 -1.300 RESID 93 (V): H 8.570 8.570 8.086 0.484 RESID 94 (S): N 122.700 122.700 123.760 -1.060 RESID 94 (S): HA 4.510 4.510 4.390 0.120 RESID 94 (S): CA 57.700 57.700 60.391 -2.691 RESID 94 (S): CB 64.300 64.300 63.403 0.897 RESID 94 (S): H 8.460 8.460 8.768 -0.308 RESID 95 (A): N 125.000 125.000 122.342 2.658 RESID 95 (A): HA 4.650 4.650 4.608 0.042 RESID 95 (A): CA 51.500 51.500 51.017 0.484 RESID 95 (A): CB 21.300 21.300 20.647 0.653 RESID 95 (A): H 7.870 7.870 7.752 0.118 RESID 96 (I): N 113.200 113.200 119.694 -6.494 RESID 96 (I): H 8.420 8.420 8.487 -0.067 RESID 98 (T): HA 5.180 5.180 4.825 0.355 RESID 98 (T): CA 63.600 63.600 62.120 1.480 RESID 98 (T): CB 73.400 73.400 73.004 0.396 RESID 99 (I): N 126.500 126.500 127.175 -0.675 RESID 99 (I): HA 5.600 5.600 4.962 0.638 RESID 99 (I): CA 58.500 58.500 60.116 -1.616 RESID 99 (I): CB 40.100 40.100 38.935 1.165 RESID 99 (I): H 9.300 9.300 9.235 0.065 RESID 100 (L): N 125.700 125.700 127.773 -2.073 RESID 100 (L): HA 5.140 5.140 4.436 0.704 RESID 100 (L): CA 53.200 53.200 54.513 -1.313 RESID 100 (L): CB 46.000 46.000 43.421 2.579 RESID 100 (L): H 9.100 9.100 9.099 0.001 RESID 101 (M): N 117.800 117.800 117.638 0.162 RESID 101 (M): HA 5.870 5.870 5.098 0.772 RESID 101 (M): CA 54.500 54.500 54.656 -0.156 RESID 101 (M): CB 34.200 34.200 35.469 -1.269 RESID 101 (M): H 8.110 8.110 8.166 -0.056 RESID 102 (F): N 123.300 123.300 118.129 5.171 RESID 102 (F): HA 5.580 5.580 4.906 0.674 RESID 102 (F): CA 56.100 56.100 57.181 -1.081 RESID 102 (F): CB 45.000 45.000 43.858 1.142 RESID 102 (F): H 9.970 9.970 9.224 0.746 RESID 103 (K): N 117.000 117.000 121.131 -4.131 RESID 103 (K): HA 4.590 4.590 5.051 -0.462 RESID 103 (K): CA 57.600 57.600 55.715 1.885 RESID 103 (K): CB 36.900 36.900 35.596 1.304 RESID 103 (K): H 8.640 8.640 8.993 -0.353 RESID 104 (N): N 130.400 130.400 125.382 5.018 RESID 104 (N): CA 54.300 54.300 54.664 -0.364 RESID 104 (N): CB 37.100 37.100 37.716 -0.616 RESID 104 (N): H 10.180 10.180 9.134 1.046 RESID 105 (G): N 103.900 103.900 104.218 -0.318 RESID 105 (G): CA 46.100 46.100 45.201 0.899 RESID 105 (G): H 9.840 9.840 8.481 1.359 RESID 106 (K): N 120.300 120.300 122.703 -2.403 RESID 106 (K): HA 4.730 4.730 4.378 0.352 RESID 106 (K): CA 54.500 54.500 56.265 -1.765 RESID 106 (K): CB 34.400 34.400 33.368 1.032 RESID 106 (K): H 7.840 7.840 7.976 -0.136 RESID 107 (K): N 124.800 124.800 124.268 0.532 RESID 107 (K): HA 3.620 3.620 4.312 -0.692 RESID 107 (K): CA 56.600 56.600 56.581 0.019 RESID 107 (K): CB 31.600 31.600 32.730 -1.130 RESID 107 (K): H 8.870 8.870 8.500 0.370 RESID 108 (L): N 128.900 128.900 121.735 7.165 RESID 108 (L): HA 4.440 4.440 4.631 -0.191 RESID 108 (L): CA 55.300 55.300 52.829 2.471 RESID 108 (L): CB 44.200 44.200 45.620 -1.420 RESID 108 (L): H 9.300 9.300 8.445 0.855 RESID 109 (S): N 109.000 109.000 115.943 -6.943 RESID 109 (S): HA 4.550 4.550 4.426 0.124 RESID 109 (S): CA 57.200 57.200 58.574 -1.374 RESID 109 (S): CB 64.500 64.500 64.076 0.424 RESID 109 (S): H 7.260 7.260 8.388 -1.128 RESID 110 (Q): N 120.300 120.300 119.702 0.598 RESID 110 (Q): HA 5.220 5.220 4.670 0.550 RESID 110 (Q): CA 54.500 54.500 55.008 -0.508 RESID 110 (Q): CB 31.900 31.900 31.838 0.062 RESID 110 (Q): H 8.250 8.250 8.257 -0.007 RESID 111 (V): N 124.000 124.000 127.518 -3.518 RESID 111 (V): HA 4.340 4.340 4.249 0.091 RESID 111 (V): CA 61.800 61.800 61.726 0.074 RESID 111 (V): CB 34.700 34.700 32.975 1.724 RESID 111 (V): H 9.260 9.260 9.206 0.054 RESID 112 (I): N 129.700 129.700 129.333 0.367 RESID 112 (I): CA 61.300 61.300 60.831 0.468 RESID 112 (I): CB 38.900 38.900 37.510 1.391 RESID 112 (I): H 8.990 8.990 8.513 0.477 RESID 113 (G): N 115.300 115.300 116.398 -1.098 RESID 113 (G): CA 43.800 43.800 44.091 -0.291 RESID 113 (G): H 8.420 8.420 8.014 0.406 RESID 114 (A): N 120.400 120.400 122.760 -2.360 RESID 114 (A): HA 4.380 4.380 4.311 0.069 RESID 114 (A): CA 50.600 50.600 51.825 -1.224 RESID 114 (A): CB 18.600 18.600 18.381 0.219 RESID 114 (A): H 8.400 8.400 8.199 0.201 RESID 115 (D): N 120.700 120.700 123.944 -3.244 RESID 115 (D): HA 4.770 4.770 4.796 -0.026 RESID 115 (D): CA 52.500 52.500 52.578 -0.078 RESID 115 (D): CB 40.700 40.700 41.908 -1.208 RESID 115 (D): H 7.600 7.600 7.839 -0.239 RESID 116 (I): N 125.900 125.900 126.808 -0.908 RESID 116 (I): HA 4.020 4.020 3.858 0.162 RESID 116 (I): CA 60.900 60.900 62.745 -1.845 RESID 116 (I): CB 38.500 38.500 37.967 0.533 RESID 116 (I): H 8.560 8.560 8.770 -0.210 RESID 117 (S): N 117.900 117.900 115.218 2.682 RESID 117 (S): HA 4.190 4.190 4.119 0.071 RESID 117 (S): CA 61.800 61.800 62.379 -0.579 RESID 117 (S): CB 62.000 62.000 62.724 -0.724 RESID 117 (S): H 8.330 8.330 7.951 0.379 RESID 118 (K): N 123.300 123.300 121.810 1.490 RESID 118 (K): HA 4.220 4.220 4.122 0.098 RESID 118 (K): CA 57.900 57.900 58.594 -0.694 RESID 118 (K): CB 32.400 32.400 31.878 0.522 RESID 118 (K): H 7.500 7.500 7.744 -0.244 RESID 119 (I): N 119.000 119.000 120.058 -1.058 RESID 119 (I): HA 3.440 3.440 3.673 -0.233 RESID 119 (I): CA 66.300 66.300 65.745 0.555 RESID 119 (I): CB 37.800 37.800 37.909 -0.109 RESID 119 (I): H 7.620 7.620 8.072 -0.452 RESID 120 (I): N 118.800 118.800 119.638 -0.838 RESID 120 (I): HA 3.440 3.440 3.742 -0.302 RESID 120 (I): CA 66.300 66.300 62.916 3.384 RESID 120 (I): CB 38.300 38.300 37.698 0.602 RESID 120 (I): H 8.400 8.400 8.347 0.053 RESID 121 (S): N 113.900 113.900 116.167 -2.267 RESID 121 (S): HA 4.190 4.190 4.083 0.107 RESID 121 (S): CA 62.100 62.100 62.180 -0.080 RESID 121 (S): CB 62.500 62.500 62.822 -0.322 RESID 121 (S): H 7.930 7.930 8.242 -0.312 RESID 122 (E): N 119.400 119.400 120.668 -1.268 RESID 122 (E): HA 4.150 4.150 4.105 0.045 RESID 122 (E): CA 58.600 58.600 58.326 0.274 RESID 122 (E): CB 29.100 29.100 29.301 -0.201 RESID 122 (E): H 8.000 8.000 8.014 -0.014 RESID 123 (I): N 121.600 121.600 121.436 0.164 RESID 123 (I): HA 3.380 3.380 3.440 -0.060 RESID 123 (I): CA 66.100 66.100 66.009 0.091 RESID 123 (I): CB 37.800 37.800 37.572 0.228 RESID 123 (I): H 8.350 8.350 8.371 -0.021 RESID 124 (N): N 116.000 116.000 117.284 -1.284 RESID 124 (N): HA 4.330 4.330 4.284 0.046 RESID 124 (N): CA 56.000 56.000 55.831 0.169 RESID 124 (N): CB 37.700 37.700 37.678 0.022 RESID 124 (N): H 8.240 8.240 8.260 -0.020 RESID 125 (N): N 115.400 115.400 118.737 -3.337 RESID 125 (N): HA 4.640 4.640 4.513 0.127 RESID 125 (N): CA 54.400 54.400 55.467 -1.067 RESID 125 (N): CB 39.200 39.200 38.654 0.546 RESID 125 (N): H 7.950 7.950 8.312 -0.362 RESID 126 (N): N 115.400 115.400 115.317 0.083 RESID 126 (N): HA 5.030 5.030 4.729 0.301 RESID 126 (N): CA 54.300 54.300 54.373 -0.074 RESID 126 (N): CB 42.300 42.300 40.097 2.203 RESID 126 (N): H 7.710 7.710 8.024 -0.314 RESID 127 (I): N 117.300 117.300 120.223 -2.923 RESID 127 (I): HA 4.320 4.320 3.841 0.479 RESID 127 (I): CA 62.300 62.300 64.564 -2.264 RESID 127 (I): CB 39.300 39.300 38.662 0.638 RESID 127 (I): H 7.520 7.520 8.141 -0.621 N HA C CA CB H RESID 11 (T): -5.372 ----- ----- -0.190 -0.949 -0.844 RESID 12 (L): 2.944 ----- ----- -1.710 0.546 0.144 RESID 13 (E): 2.476 0.168 ----- -0.112 0.386 0.430 RESID 14 (A): -5.005 -0.065 ----- ----- 0.152 -0.325 RESID 15 (Q): -5.785 ----- ----- -0.133 ----- 0.286 RESID 16 (T): -6.896 ----- ----- -1.350 2.094 -0.181 RESID 17 (Q): -4.175 ----- ----- 0.467 2.022 0.314 RESID 18 (G): -0.601 ----- ----- 1.438 ----- 0.533 RESID 19 (P): ----- 0.031 ----- 0.964 2.201 ----- RESID 20 (G): -0.838 ----- ----- 0.303 ----- 0.560 RESID 21 (S): -0.855 0.275 ----- -1.363 0.712 -0.042 RESID 22 (M): 3.264 0.061 ----- 0.349 0.064 1.107 RESID 23 (I): 4.063 -0.236 ----- 2.077 0.099 1.152 RESID 24 (E): 3.425 -0.186 ----- 2.497 -1.296 -0.127 RESID 25 (Q): 2.341 0.050 ----- 1.389 0.488 0.460 RESID 26 (I): 2.372 -0.013 ----- 0.637 0.826 -0.183 RESID 27 (G): 1.532 ----- ----- 0.048 ----- -0.180 RESID 28 (D): -1.206 -0.366 ----- -0.792 1.194 -0.739 RESID 29 (S): -1.814 0.046 ----- -0.450 -0.250 0.046 RESID 30 (E): -2.522 0.474 ----- -2.078 2.411 0.119 RESID 31 (F): 1.527 -0.317 ----- 0.969 2.473 -0.228 RESID 32 (D): 0.384 0.486 ----- -1.109 0.048 0.858 RESID 33 (N): -2.145 -0.122 ----- -0.028 0.426 0.768 RESID 34 (K): -6.042 0.024 ----- -2.200 1.254 -0.539 RESID 35 (V): -3.414 0.292 ----- -2.063 0.643 -0.550 RESID 36 (T): -2.180 -0.373 ----- 0.641 -0.337 -1.152 RESID 37 (S): -1.713 0.046 ----- 0.027 0.177 0.327 RESID 38 (C): -2.276 -0.294 ----- 0.038 1.753 -0.642 RESID 39 (N): 1.320 0.632 ----- -2.866 -0.736 0.306 RESID 40 (D): 1.423 -0.207 ----- -0.571 -0.905 -0.506 RESID 41 (N): -1.437 -0.217 ----- -0.087 -0.425 1.125 RESID 42 (I): 1.184 -0.201 ----- -0.288 1.513 0.148 RESID 43 (L): -1.538 ----- ----- 0.248 -0.333 -0.686 RESID 44 (I): 1.931 -0.299 ----- -0.241 0.090 0.407 RESID 45 (L): 1.192 0.159 ----- 0.106 1.292 0.362 RESID 46 (V): -5.291 -0.635 ----- 0.242 0.763 0.172 RESID 47 (D): -0.587 0.268 ----- -0.194 -4.237 0.583 RESID 48 (F): -3.433 ----- ----- ----- ----- -0.020 RESID 55 (P): ----- -0.312 ----- 2.037 1.479 ----- RESID 56 (C): -9.499 ----- ----- 1.986 8.058 -0.290 RESID 57 (R): 0.574 ----- ----- -0.430 -0.434 -0.424 RESID 58 (S): -1.030 -0.100 ----- -0.432 -0.825 0.374 RESID 59 (L): -1.504 0.249 ----- -1.398 2.287 -0.707 RESID 60 (E): -1.222 ----- ----- ----- ----- -1.455 RESID 61 (P): ----- 0.125 ----- -0.130 -0.547 ----- RESID 62 (Q): -3.804 0.184 ----- -1.263 -0.044 -1.109 RESID 63 (L): -0.206 -0.014 ----- -0.516 -0.411 -0.383 RESID 64 (E): 0.254 -0.100 ----- -0.030 0.138 -0.030 RESID 65 (K): -4.607 -0.176 ----- 0.398 -0.044 -0.871 RESID 66 (L): 0.456 0.271 ----- 0.198 0.165 -0.504 RESID 67 (A): -1.383 -0.056 ----- -0.513 -0.230 -0.029 RESID 68 (Q): -3.543 0.081 ----- -0.602 0.033 -0.699 RESID 69 (Q): 1.777 -0.071 ----- 0.255 0.134 0.172 RESID 70 (Y): 2.051 0.239 ----- ----- 18.771 -0.317 RESID 71 (T): -4.265 -0.030 ----- -0.247 0.684 -1.032 RESID 72 (E): -1.989 0.164 ----- -0.421 0.527 -0.072 RESID 73 (N): -1.420 -0.035 ----- 0.944 0.184 -0.365 RESID 74 (V): -1.058 0.444 ----- -1.074 0.141 -0.241 RESID 75 (K): 2.543 -0.196 ----- -0.932 -0.519 -0.298 RESID 76 (I): -1.765 -0.569 ----- 0.520 -1.052 0.176 RESID 77 (Y): -2.195 0.002 ----- -0.580 0.447 -0.313 RESID 80 (N): ----- 0.069 ----- ----- -3.312 ----- RESID 81 (I): ----- 0.667 ----- 2.707 ----- ----- RESID 82 (E): ----- 0.169 ----- -0.601 0.620 ----- RESID 83 (D): -3.976 ----- ----- -2.031 2.155 -1.616 RESID 84 (N): 0.658 0.045 ----- 1.218 2.577 -0.164 RESID 85 (Q): 4.032 0.167 ----- 0.451 1.417 0.855 RESID 86 (D): 2.778 0.092 ----- 0.446 -0.083 2.032 RESID 87 (V): 4.831 -0.152 ----- 0.853 -1.085 -0.475 RESID 88 (A): 0.777 -0.567 ----- -0.202 -0.622 1.302 RESID 89 (T): -1.095 -0.063 ----- 0.454 -0.195 0.220 RESID 90 (Q): 3.990 -0.253 ----- 0.774 -0.405 0.156 RESID 91 (Y): -4.395 -0.019 ----- -0.025 -0.585 -0.271 RESID 92 (G): 1.154 ----- ----- 2.120 ----- -0.123 RESID 93 (V): 1.085 -0.090 ----- -0.445 -1.300 0.484 RESID 94 (S): -1.060 0.120 ----- -2.691 0.897 -0.308 RESID 95 (A): 2.658 0.042 ----- 0.484 0.653 0.118 RESID 96 (I): -6.494 ----- ----- ----- ----- -0.067 RESID 98 (T): ----- 0.355 ----- 1.480 0.396 ----- RESID 99 (I): -0.675 0.638 ----- -1.616 1.165 0.065 RESID 100 (L): -2.073 0.704 ----- -1.313 2.579 0.001 RESID 101 (M): 0.162 0.772 ----- -0.156 -1.269 -0.056 RESID 102 (F): 5.171 0.674 ----- -1.081 1.142 0.746 RESID 103 (K): -4.131 -0.462 ----- 1.885 1.304 -0.353 RESID 104 (N): 5.018 ----- ----- -0.364 -0.616 1.046 RESID 105 (G): -0.318 ----- ----- 0.899 ----- 1.359 RESID 106 (K): -2.403 0.352 ----- -1.765 1.032 -0.136 RESID 107 (K): 0.532 -0.692 ----- 0.019 -1.130 0.370 RESID 108 (L): 7.165 -0.191 ----- 2.471 -1.420 0.855 RESID 109 (S): -6.943 0.124 ----- -1.374 0.424 -1.128 RESID 110 (Q): 0.598 0.550 ----- -0.508 0.062 -0.007 RESID 111 (V): -3.518 0.091 ----- 0.074 1.724 0.054 RESID 112 (I): 0.367 ----- ----- 0.468 1.391 0.477 RESID 113 (G): -1.098 ----- ----- -0.291 ----- 0.406 RESID 114 (A): -2.360 0.069 ----- -1.224 0.219 0.201 RESID 115 (D): -3.244 -0.026 ----- -0.078 -1.208 -0.239 RESID 116 (I): -0.908 0.162 ----- -1.845 0.533 -0.210 RESID 117 (S): 2.682 0.071 ----- -0.579 -0.724 0.379 RESID 118 (K): 1.490 0.098 ----- -0.694 0.522 -0.244 RESID 119 (I): -1.058 -0.233 ----- 0.555 -0.109 -0.452 RESID 120 (I): -0.838 -0.302 ----- 3.384 0.602 0.053 RESID 121 (S): -2.267 0.107 ----- -0.080 -0.322 -0.312 RESID 122 (E): -1.268 0.045 ----- 0.274 -0.201 -0.014 RESID 123 (I): 0.164 -0.060 ----- 0.091 0.228 -0.021 RESID 124 (N): -1.284 0.046 ----- 0.169 0.022 -0.020 RESID 125 (N): -3.337 0.127 ----- -1.067 0.546 -0.362 RESID 126 (N): 0.083 0.301 ----- -0.074 2.203 -0.314 RESID 127 (I): -2.923 0.479 ----- -2.264 0.638 -0.621 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 102 Average Difference: 0.790 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 100 Average Difference: -0.065 +/- 0.314 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: 1.171 ppm Count: 103 Average Difference: 0.090 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 2.382 ppm Count: 97 Average Difference: -0.552 +/- 2.329 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 102 Average Difference: 0.013 +/- 0.603 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 113.004 -3.204 RESID 10 (G): CA 45.100 45.100 45.436 -0.336 RESID 10 (G): H 8.490 8.490 8.189 0.301 RESID 11 (T): N 113.600 113.600 115.086 -1.486 RESID 11 (T): CA 62.100 62.100 62.384 -0.284 RESID 11 (T): CB 69.900 69.900 69.595 0.305 RESID 11 (T): H 8.100 8.100 7.756 0.344 RESID 12 (L): N 124.000 124.000 128.694 -4.694 RESID 12 (L): CA 55.300 55.300 56.142 -0.842 RESID 12 (L): CB 42.200 42.200 42.666 -0.466 RESID 12 (L): H 8.390 8.390 8.269 0.121 RESID 13 (E): N 121.400 121.400 124.533 -3.133 RESID 13 (E): HA 4.220 4.220 4.459 -0.239 RESID 13 (E): CA 56.900 56.900 55.859 1.040 RESID 13 (E): CB 29.900 29.900 28.980 0.920 RESID 13 (E): H 8.440 8.440 8.837 -0.397 RESID 14 (A): N 124.200 124.200 123.556 0.644 RESID 14 (A): HA 4.300 4.300 4.430 -0.130 RESID 14 (A): CB 19.100 19.100 18.930 0.170 RESID 14 (A): H 8.290 8.290 7.597 0.693 RESID 15 (Q): N 119.000 119.000 125.403 -6.403 RESID 15 (Q): CA 55.800 55.800 55.026 0.774 RESID 15 (Q): H 8.380 8.380 8.256 0.124 RESID 16 (T): N 114.800 114.800 116.200 -1.400 RESID 16 (T): CA 62.000 62.000 61.360 0.640 RESID 16 (T): CB 69.900 69.900 68.599 1.301 RESID 16 (T): H 8.190 8.190 8.597 -0.407 RESID 17 (Q): N 122.300 122.300 123.918 -1.618 RESID 17 (Q): CA 55.700 55.700 54.709 0.991 RESID 17 (Q): CB 29.200 29.200 32.159 -2.959 RESID 17 (Q): H 8.450 8.450 8.220 0.230 RESID 18 (G): N 110.500 110.500 107.699 2.801 RESID 18 (G): CA 44.500 44.500 43.152 1.348 RESID 18 (G): H 8.370 8.370 8.407 -0.037 RESID 19 (P): HA 4.440 4.440 4.370 0.070 RESID 19 (P): CA 63.400 63.400 61.733 1.667 RESID 19 (P): CB 32.100 32.100 33.285 -1.185 RESID 20 (G): N 109.800 109.800 107.036 2.764 RESID 20 (G): CA 45.000 45.000 45.365 -0.365 RESID 20 (G): H 8.620 8.620 8.414 0.206 RESID 21 (S): N 114.600 114.600 115.292 -0.692 RESID 21 (S): HA 4.510 4.510 4.156 0.354 RESID 21 (S): CA 57.400 57.400 59.217 -1.817 RESID 21 (S): CB 64.000 64.000 62.348 1.652 RESID 21 (S): H 8.100 8.100 8.279 -0.179 RESID 22 (M): N 124.500 124.500 119.421 5.079 RESID 22 (M): HA 4.470 4.470 4.598 -0.128 RESID 22 (M): CA 55.800 55.800 54.541 1.259 RESID 22 (M): CB 32.600 32.600 34.204 -1.604 RESID 22 (M): H 9.480 9.480 8.806 0.674 RESID 23 (I): N 122.400 122.400 120.703 1.697 RESID 23 (I): HA 4.020 4.020 3.820 0.200 RESID 23 (I): CA 60.500 60.500 60.544 -0.044 RESID 23 (I): CB 37.600 37.600 36.034 1.566 RESID 23 (I): H 8.510 8.510 7.611 0.899 RESID 24 (E): N 129.200 129.200 128.465 0.735 RESID 24 (E): HA 4.370 4.370 4.374 -0.004 RESID 24 (E): CA 56.300 56.300 54.634 1.666 RESID 24 (E): CB 31.500 31.500 31.818 -0.318 RESID 24 (E): H 8.180 8.180 8.392 -0.212 RESID 25 (Q): N 124.600 124.600 120.962 3.638 RESID 25 (Q): HA 5.120 5.120 5.288 -0.168 RESID 25 (Q): CA 55.400 55.400 53.977 1.423 RESID 25 (Q): CB 30.500 30.500 30.903 -0.403 RESID 25 (Q): H 8.820 8.820 8.297 0.523 RESID 26 (I): N 118.700 118.700 117.080 1.620 RESID 26 (I): HA 4.820 4.820 4.956 -0.136 RESID 26 (I): CA 59.400 59.400 58.913 0.488 RESID 26 (I): CB 42.900 42.900 42.526 0.374 RESID 26 (I): H 8.810 8.810 9.073 -0.263 RESID 27 (G): N 107.400 107.400 106.664 0.736 RESID 27 (G): CA 43.200 43.200 43.459 -0.259 RESID 27 (G): H 8.200 8.200 8.600 -0.400 RESID 28 (D): N 119.000 119.000 122.173 -3.173 RESID 28 (D): HA 4.420 4.420 4.441 -0.021 RESID 28 (D): CA 57.900 57.900 57.828 0.072 RESID 28 (D): CB 42.200 42.200 40.775 1.425 RESID 28 (D): H 8.130 8.130 8.819 -0.689 RESID 29 (S): N 112.100 112.100 112.322 -0.222 RESID 29 (S): HA 4.320 4.320 4.455 -0.135 RESID 29 (S): CA 60.800 60.800 59.831 0.969 RESID 29 (S): CB 62.700 62.700 62.723 -0.023 RESID 29 (S): H 8.750 8.750 8.712 0.038 RESID 30 (E): N 119.000 119.000 118.859 0.141 RESID 30 (E): HA 4.590 4.590 4.900 -0.310 RESID 30 (E): CA 56.300 56.300 55.859 0.441 RESID 30 (E): CB 31.700 31.700 30.659 1.041 RESID 30 (E): H 7.660 7.660 7.911 -0.251 RESID 31 (F): N 121.100 121.100 122.542 -1.442 RESID 31 (F): HA 3.580 3.580 3.874 -0.294 RESID 31 (F): CA 63.200 63.200 62.626 0.574 RESID 31 (F): CB 40.800 40.800 38.930 1.870 RESID 31 (F): H 7.510 7.510 7.834 -0.324 RESID 32 (D): N 118.500 118.500 117.336 1.164 RESID 32 (D): HA 4.650 4.650 4.016 0.634 RESID 32 (D): CA 56.700 56.700 58.068 -1.368 RESID 32 (D): CB 40.300 40.300 40.176 0.124 RESID 32 (D): H 8.890 8.890 9.000 -0.110 RESID 33 (N): N 117.100 117.100 118.604 -1.504 RESID 33 (N): HA 4.200 4.200 4.334 -0.134 RESID 33 (N): CA 56.100 56.100 55.947 0.153 RESID 33 (N): CB 39.100 39.100 38.435 0.665 RESID 33 (N): H 8.330 8.330 8.288 0.042 RESID 34 (K): N 112.900 112.900 118.776 -5.876 RESID 34 (K): HA 4.020 4.020 3.939 0.081 RESID 34 (K): CA 56.400 56.400 57.860 -1.460 RESID 34 (K): CB 33.100 33.100 31.498 1.602 RESID 34 (K): H 7.740 7.740 8.082 -0.342 RESID 35 (V): N 114.600 114.600 117.549 -2.949 RESID 35 (V): HA 4.060 4.060 3.608 0.452 RESID 35 (V): CA 63.800 63.800 65.789 -1.989 RESID 35 (V): CB 32.400 32.400 31.154 1.246 RESID 35 (V): H 7.690 7.690 7.949 -0.259 RESID 36 (T): N 110.000 110.000 110.657 -0.657 RESID 36 (T): HA 3.720 3.720 4.059 -0.339 RESID 36 (T): CA 65.300 65.300 64.594 0.706 RESID 36 (T): CB 68.200 68.200 68.717 -0.517 RESID 36 (T): H 7.030 7.030 7.848 -0.818 RESID 37 (S): N 113.600 113.600 116.891 -3.291 RESID 37 (S): HA 4.470 4.470 4.361 0.109 RESID 37 (S): CA 58.800 58.800 59.094 -0.294 RESID 37 (S): CB 63.400 63.400 62.661 0.739 RESID 37 (S): H 8.350 8.350 7.991 0.359 RESID 38 (C): N 120.000 120.000 121.580 -1.580 RESID 38 (C): HA 4.080 4.080 4.508 -0.427 RESID 38 (C): CA 59.800 59.800 56.306 3.494 RESID 38 (C): CB 27.900 27.900 25.575 2.325 RESID 38 (C): H 6.810 6.810 7.721 -0.911 RESID 39 (N): N 124.300 124.300 121.847 2.453 RESID 39 (N): HA 5.110 5.110 4.510 0.600 RESID 39 (N): CA 52.500 52.500 55.624 -3.124 RESID 39 (N): CB 38.600 38.600 39.000 -0.400 RESID 39 (N): H 8.750 8.750 8.043 0.707 RESID 40 (D): N 119.000 119.000 118.322 0.678 RESID 40 (D): HA 4.590 4.590 4.803 -0.213 RESID 40 (D): CA 53.400 53.400 53.703 -0.303 RESID 40 (D): CB 42.100 42.100 43.157 -1.057 RESID 40 (D): H 7.720 7.720 8.152 -0.432 RESID 41 (N): N 115.300 115.300 116.991 -1.691 RESID 41 (N): HA 4.180 4.180 4.300 -0.120 RESID 41 (N): CA 54.400 54.400 54.596 -0.196 RESID 41 (N): CB 37.900 37.900 38.188 -0.288 RESID 41 (N): H 9.750 9.750 8.840 0.910 RESID 42 (I): N 120.800 120.800 119.158 1.642 RESID 42 (I): HA 4.020 4.020 4.095 -0.075 RESID 42 (I): CA 59.500 59.500 59.656 -0.155 RESID 42 (I): CB 37.500 37.500 36.275 1.225 RESID 42 (I): H 7.860 7.860 7.642 0.218 RESID 43 (L): N 128.500 128.500 130.000 -1.500 RESID 43 (L): CA 54.600 54.600 54.219 0.381 RESID 43 (L): CB 42.500 42.500 43.255 -0.755 RESID 43 (L): H 8.140 8.140 8.864 -0.724 RESID 44 (I): N 128.800 128.800 127.209 1.591 RESID 44 (I): HA 5.050 5.050 4.757 0.293 RESID 44 (I): CA 60.000 60.000 59.249 0.750 RESID 44 (I): CB 40.100 40.100 36.635 3.465 RESID 44 (I): H 9.650 9.650 9.053 0.597 RESID 45 (L): N 129.500 129.500 130.003 -0.503 RESID 45 (L): HA 5.280 5.280 5.337 -0.057 RESID 45 (L): CA 54.100 54.100 53.861 0.239 RESID 45 (L): CB 45.000 45.000 44.123 0.877 RESID 45 (L): H 9.390 9.390 9.289 0.101 RESID 46 (V): N 120.100 120.100 122.115 -2.015 RESID 46 (V): HA 4.600 4.600 5.187 -0.587 RESID 46 (V): CA 61.300 61.300 60.906 0.394 RESID 46 (V): CB 33.600 33.600 33.897 -0.297 RESID 46 (V): H 9.450 9.450 9.042 0.408 RESID 47 (D): N 125.600 125.600 125.766 -0.166 RESID 47 (D): HA 5.170 5.170 5.453 -0.283 RESID 47 (D): CA 52.000 52.000 52.405 -0.405 RESID 47 (D): CB 38.600 38.600 42.825 -4.225 RESID 47 (D): H 9.280 9.280 8.483 0.797 RESID 48 (F): N 118.100 118.100 120.214 -2.114 RESID 48 (F): H 8.750 8.750 8.454 0.296 RESID 55 (P): HA 4.500 4.500 4.334 0.166 RESID 55 (P): CA 64.800 64.800 64.133 0.667 RESID 55 (P): CB 32.300 32.300 31.363 0.937 RESID 56 (C): N 110.000 110.000 115.546 -5.546 RESID 56 (C): CA 64.600 64.600 61.564 3.036 RESID 56 (C): CB 34.700 34.700 26.146 8.554 RESID 56 (C): H 8.250 8.250 8.163 0.087 RESID 57 (R): N 120.300 120.300 119.552 0.748 RESID 57 (R): CA 58.900 58.900 58.632 0.268 RESID 57 (R): CB 29.600 29.600 29.484 0.116 RESID 57 (R): H 7.990 7.990 7.607 0.383 RESID 58 (S): N 113.600 113.600 115.174 -1.574 RESID 58 (S): HA 4.330 4.330 4.377 -0.047 RESID 58 (S): CA 60.700 60.700 60.249 0.451 RESID 58 (S): CB 62.800 62.800 63.734 -0.934 RESID 58 (S): H 8.000 8.000 7.825 0.175 RESID 59 (L): N 120.600 120.600 122.677 -2.077 RESID 59 (L): HA 4.400 4.400 3.964 0.436 RESID 59 (L): CA 56.100 56.100 57.963 -1.863 RESID 59 (L): CB 43.300 43.300 40.976 2.324 RESID 59 (L): H 7.510 7.510 7.572 -0.062 RESID 60 (E): N 118.700 118.700 118.817 -0.117 RESID 60 (E): H 7.340 7.340 8.150 -0.810 RESID 61 (P): HA 4.410 4.410 4.228 0.182 RESID 61 (P): CA 65.600 65.600 65.678 -0.078 RESID 61 (P): CB 30.900 30.900 31.265 -0.365 RESID 62 (Q): N 115.100 115.100 117.991 -2.891 RESID 62 (Q): HA 4.200 4.200 4.040 0.160 RESID 62 (Q): CA 58.100 58.100 59.468 -1.368 RESID 62 (Q): CB 28.500 28.500 28.540 -0.040 RESID 62 (Q): H 7.120 7.120 8.181 -1.061 RESID 63 (L): N 120.000 120.000 120.607 -0.607 RESID 63 (L): HA 3.990 3.990 3.969 0.021 RESID 63 (L): CA 57.400 57.400 57.972 -0.572 RESID 63 (L): CB 41.400 41.400 41.716 -0.316 RESID 63 (L): H 8.150 8.150 8.595 -0.445 RESID 64 (E): N 119.000 119.000 118.345 0.655 RESID 64 (E): HA 3.840 3.840 3.963 -0.123 RESID 64 (E): CA 59.600 59.600 59.509 0.091 RESID 64 (E): CB 29.400 29.400 29.174 0.226 RESID 64 (E): H 8.280 8.280 8.333 -0.053 RESID 65 (K): N 117.000 117.000 122.027 -5.027 RESID 65 (K): HA 4.080 4.080 4.218 -0.138 RESID 65 (K): CA 59.100 59.100 59.592 -0.492 RESID 65 (K): CB 32.000 32.000 32.469 -0.469 RESID 65 (K): H 7.170 7.170 8.061 -0.891 RESID 66 (L): N 119.700 119.700 119.126 0.574 RESID 66 (L): HA 4.210 4.210 4.087 0.123 RESID 66 (L): CA 57.900 57.900 57.523 0.377 RESID 66 (L): CB 41.700 41.700 41.578 0.122 RESID 66 (L): H 7.650 7.650 8.158 -0.508 RESID 67 (A): N 120.800 120.800 121.756 -0.956 RESID 67 (A): HA 3.860 3.860 3.869 -0.009 RESID 67 (A): CA 54.700 54.700 55.239 -0.538 RESID 67 (A): CB 18.100 18.100 18.178 -0.078 RESID 67 (A): H 8.470 8.470 8.369 0.101 RESID 68 (Q): N 113.200 113.200 117.441 -4.241 RESID 68 (Q): HA 4.060 4.060 3.970 0.090 RESID 68 (Q): CA 57.700 57.700 58.743 -1.043 RESID 68 (Q): CB 28.900 28.900 28.426 0.474 RESID 68 (Q): H 7.370 7.370 8.060 -0.690 RESID 69 (Q): N 119.500 119.500 118.261 1.239 RESID 69 (Q): HA 4.030 4.030 4.054 -0.024 RESID 69 (Q): CA 57.900 57.900 58.266 -0.366 RESID 69 (Q): CB 29.000 29.000 29.174 -0.174 RESID 69 (Q): H 7.960 7.960 7.891 0.069 RESID 70 (Y): N 117.200 117.200 115.356 1.844 RESID 70 (Y): HA 4.990 4.990 4.751 0.239 RESID 70 (Y): CB 57.200 57.200 38.370 18.830 RESID 70 (Y): H 7.970 7.970 8.161 -0.191 RESID 71 (T): N 112.100 112.100 115.778 -3.678 RESID 71 (T): HA 4.190 4.190 4.234 -0.044 RESID 71 (T): CA 64.800 64.800 64.852 -0.052 RESID 71 (T): CB 69.300 69.300 68.666 0.634 RESID 71 (T): H 7.100 7.100 8.194 -1.094 RESID 72 (E): N 117.400 117.400 119.277 -1.877 RESID 72 (E): HA 4.300 4.300 4.174 0.126 RESID 72 (E): CA 58.200 58.200 58.406 -0.206 RESID 72 (E): CB 30.200 30.200 29.938 0.262 RESID 72 (E): H 8.620 8.620 8.612 0.008 RESID 73 (N): N 113.100 113.100 114.283 -1.183 RESID 73 (N): HA 5.000 5.000 4.955 0.045 RESID 73 (N): CA 54.100 54.100 52.856 1.244 RESID 73 (N): CB 41.300 41.300 41.022 0.278 RESID 73 (N): H 8.030 8.030 8.380 -0.350 RESID 74 (V): N 119.300 119.300 119.966 -0.666 RESID 74 (V): HA 5.550 5.550 4.685 0.865 RESID 74 (V): CA 60.000 60.000 61.062 -1.062 RESID 74 (V): CB 35.900 35.900 34.825 1.075 RESID 74 (V): H 7.920 7.920 8.203 -0.283 RESID 75 (K): N 127.500 127.500 125.652 1.848 RESID 75 (K): HA 4.560 4.560 4.687 -0.127 RESID 75 (K): CA 54.200 54.200 54.101 0.099 RESID 75 (K): CB 36.400 36.400 36.521 -0.121 RESID 75 (K): H 8.690 8.690 8.868 -0.178 RESID 76 (I): N 123.000 123.000 123.473 -0.473 RESID 76 (I): HA 4.600 4.600 4.790 -0.190 RESID 76 (I): CA 60.500 60.500 60.151 0.349 RESID 76 (I): CB 38.600 38.600 40.159 -1.559 RESID 76 (I): H 8.760 8.760 8.440 0.320 RESID 77 (Y): N 124.500 124.500 125.763 -1.263 RESID 77 (Y): HA 5.680 5.680 5.498 0.182 RESID 77 (Y): CA 55.700 55.700 56.086 -0.386 RESID 77 (Y): CB 43.700 43.700 42.861 0.839 RESID 77 (Y): H 9.060 9.060 9.288 -0.228 RESID 80 (N): HA 4.890 4.890 4.738 0.152 RESID 80 (N): CB 36.900 36.900 39.353 -2.453 RESID 81 (I): HA 4.980 4.980 4.389 0.591 RESID 81 (I): CA 62.600 62.600 60.465 2.135 RESID 82 (E): HA 4.220 4.220 3.877 0.343 RESID 82 (E): CA 58.900 58.900 58.482 0.418 RESID 82 (E): CB 29.700 29.700 28.703 0.997 RESID 83 (D): N 113.800 113.800 118.956 -5.156 RESID 83 (D): CA 53.800 53.800 54.712 -0.913 RESID 83 (D): CB 42.900 42.900 41.112 1.788 RESID 83 (D): H 6.780 6.780 8.233 -1.453 RESID 84 (N): N 118.400 118.400 118.386 0.014 RESID 84 (N): HA 5.030 5.030 4.828 0.202 RESID 84 (N): CA 53.800 53.800 53.127 0.673 RESID 84 (N): CB 41.700 41.700 39.373 2.327 RESID 84 (N): H 7.590 7.590 7.844 -0.254 RESID 85 (Q): N 122.200 122.200 119.130 3.070 RESID 85 (Q): HA 4.730 4.730 4.487 0.243 RESID 85 (Q): CA 56.300 56.300 56.225 0.075 RESID 85 (Q): CB 30.800 30.800 29.688 1.112 RESID 85 (Q): H 9.040 9.040 8.674 0.366 RESID 86 (D): N 126.100 126.100 122.701 3.399 RESID 86 (D): HA 4.410 4.410 4.333 0.077 RESID 86 (D): CA 58.800 58.800 58.400 0.400 RESID 86 (D): CB 40.200 40.200 40.801 -0.601 RESID 86 (D): H 10.270 10.270 7.945 2.325 RESID 87 (V): N 123.900 123.900 118.848 5.052 RESID 87 (V): HA 3.500 3.500 3.860 -0.360 RESID 87 (V): CA 66.700 66.700 66.361 0.339 RESID 87 (V): CB 30.600 30.600 30.692 -0.092 RESID 87 (V): H 8.130 8.130 8.818 -0.688 RESID 88 (A): N 121.700 121.700 121.705 -0.005 RESID 88 (A): HA 3.520 3.520 4.105 -0.585 RESID 88 (A): CA 55.000 55.000 55.316 -0.315 RESID 88 (A): CB 17.400 17.400 18.239 -0.839 RESID 88 (A): H 9.240 9.240 8.031 1.209 RESID 89 (T): N 113.300 113.300 114.288 -0.988 RESID 89 (T): HA 3.960 3.960 3.972 -0.012 RESID 89 (T): CA 66.500 66.500 66.555 -0.055 RESID 89 (T): CB 68.600 68.600 68.623 -0.023 RESID 89 (T): H 8.010 8.010 7.890 0.120 RESID 90 (Q): N 123.700 123.700 119.991 3.709 RESID 90 (Q): HA 3.850 3.850 4.006 -0.156 RESID 90 (Q): CA 59.000 59.000 58.241 0.759 RESID 90 (Q): CB 28.100 28.100 28.831 -0.731 RESID 90 (Q): H 8.210 8.210 7.984 0.226 RESID 91 (Y): N 112.700 112.700 116.681 -3.981 RESID 91 (Y): HA 4.440 4.440 4.446 -0.006 RESID 91 (Y): CA 59.100 59.100 58.612 0.488 RESID 91 (Y): CB 38.600 38.600 39.214 -0.614 RESID 91 (Y): H 7.780 7.780 7.891 -0.111 RESID 92 (G): N 110.000 110.000 109.195 0.805 RESID 92 (G): CA 47.200 47.200 45.029 2.171 RESID 92 (G): H 7.660 7.660 7.851 -0.191 RESID 93 (V): N 121.400 121.400 123.561 -2.161 RESID 93 (V): HA 3.880 3.880 3.830 0.050 RESID 93 (V): CA 63.000 63.000 62.273 0.727 RESID 93 (V): CB 30.600 30.600 29.806 0.794 RESID 93 (V): H 8.570 8.570 7.926 0.643 RESID 94 (S): N 122.700 122.700 124.088 -1.388 RESID 94 (S): HA 4.510 4.510 4.351 0.159 RESID 94 (S): CA 57.700 57.700 60.132 -2.432 RESID 94 (S): CB 64.300 64.300 63.668 0.632 RESID 94 (S): H 8.460 8.460 8.188 0.272 RESID 95 (A): N 125.000 125.000 123.439 1.561 RESID 95 (A): HA 4.650 4.650 4.500 0.150 RESID 95 (A): CA 51.500 51.500 51.224 0.276 RESID 95 (A): CB 21.300 21.300 20.286 1.014 RESID 95 (A): H 7.870 7.870 8.069 -0.199 RESID 96 (I): N 113.200 113.200 119.366 -6.166 RESID 96 (I): H 8.420 8.420 8.660 -0.240 RESID 98 (T): HA 5.180 5.180 5.008 0.172 RESID 98 (T): CA 63.600 63.600 61.604 1.996 RESID 98 (T): CB 73.400 73.400 72.576 0.824 RESID 99 (I): N 126.500 126.500 125.446 1.054 RESID 99 (I): HA 5.600 5.600 5.021 0.579 RESID 99 (I): CA 58.500 58.500 60.095 -1.595 RESID 99 (I): CB 40.100 40.100 39.736 0.364 RESID 99 (I): H 9.300 9.300 9.175 0.125 RESID 100 (L): N 125.700 125.700 127.471 -1.771 RESID 100 (L): HA 5.140 5.140 4.498 0.642 RESID 100 (L): CA 53.200 53.200 54.365 -1.165 RESID 100 (L): CB 46.000 46.000 43.061 2.939 RESID 100 (L): H 9.100 9.100 9.047 0.053 RESID 101 (M): N 117.800 117.800 118.918 -1.118 RESID 101 (M): HA 5.870 5.870 5.261 0.609 RESID 101 (M): CA 54.500 54.500 54.498 0.002 RESID 101 (M): CB 34.200 34.200 34.976 -0.776 RESID 101 (M): H 8.110 8.110 8.232 -0.122 RESID 102 (F): N 123.300 123.300 119.121 4.179 RESID 102 (F): HA 5.580 5.580 5.036 0.544 RESID 102 (F): CA 56.100 56.100 56.984 -0.885 RESID 102 (F): CB 45.000 45.000 44.102 0.898 RESID 102 (F): H 9.970 9.970 9.234 0.736 RESID 103 (K): N 117.000 117.000 120.359 -3.359 RESID 103 (K): HA 4.590 4.590 4.730 -0.140 RESID 103 (K): CA 57.600 57.600 56.152 1.448 RESID 103 (K): CB 36.900 36.900 35.188 1.712 RESID 103 (K): H 8.640 8.640 8.973 -0.333 RESID 104 (N): N 130.400 130.400 126.921 3.479 RESID 104 (N): CA 54.300 54.300 54.100 0.200 RESID 104 (N): CB 37.100 37.100 37.117 -0.017 RESID 104 (N): H 10.180 10.180 9.220 0.960 RESID 105 (G): N 103.900 103.900 103.502 0.398 RESID 105 (G): CA 46.100 46.100 45.120 0.980 RESID 105 (G): H 9.840 9.840 8.342 1.498 RESID 106 (K): N 120.300 120.300 122.742 -2.442 RESID 106 (K): HA 4.730 4.730 4.407 0.323 RESID 106 (K): CA 54.500 54.500 56.009 -1.509 RESID 106 (K): CB 34.400 34.400 33.695 0.705 RESID 106 (K): H 7.840 7.840 7.845 -0.005 RESID 107 (K): N 124.800 124.800 125.241 -0.441 RESID 107 (K): HA 3.620 3.620 4.375 -0.754 RESID 107 (K): CA 56.600 56.600 57.383 -0.783 RESID 107 (K): CB 31.600 31.600 32.759 -1.159 RESID 107 (K): H 8.870 8.870 8.556 0.314 RESID 108 (L): N 128.900 128.900 124.449 4.451 RESID 108 (L): HA 4.440 4.440 4.606 -0.166 RESID 108 (L): CA 55.300 55.300 52.744 2.556 RESID 108 (L): CB 44.200 44.200 45.885 -1.685 RESID 108 (L): H 9.300 9.300 8.342 0.958 RESID 109 (S): N 109.000 109.000 115.726 -6.726 RESID 109 (S): HA 4.550 4.550 4.402 0.148 RESID 109 (S): CA 57.200 57.200 58.775 -1.575 RESID 109 (S): CB 64.500 64.500 64.097 0.403 RESID 109 (S): H 7.260 7.260 8.366 -1.106 RESID 110 (Q): N 120.300 120.300 119.721 0.579 RESID 110 (Q): HA 5.220 5.220 4.726 0.494 RESID 110 (Q): CA 54.500 54.500 55.066 -0.566 RESID 110 (Q): CB 31.900 31.900 31.778 0.122 RESID 110 (Q): H 8.250 8.250 8.273 -0.023 RESID 111 (V): N 124.000 124.000 129.117 -5.117 RESID 111 (V): HA 4.340 4.340 4.284 0.056 RESID 111 (V): CA 61.800 61.800 61.731 0.069 RESID 111 (V): CB 34.700 34.700 32.647 2.053 RESID 111 (V): H 9.260 9.260 9.292 -0.032 RESID 112 (I): N 129.700 129.700 129.520 0.180 RESID 112 (I): CA 61.300 61.300 60.741 0.559 RESID 112 (I): CB 38.900 38.900 37.360 1.540 RESID 112 (I): H 8.990 8.990 8.557 0.433 RESID 113 (G): N 115.300 115.300 115.946 -0.646 RESID 113 (G): CA 43.800 43.800 44.661 -0.861 RESID 113 (G): H 8.420 8.420 8.187 0.233 RESID 114 (A): N 120.400 120.400 124.351 -3.951 RESID 114 (A): HA 4.380 4.380 4.293 0.087 RESID 114 (A): CA 50.600 50.600 52.056 -1.456 RESID 114 (A): CB 18.600 18.600 17.901 0.699 RESID 114 (A): H 8.400 8.400 8.445 -0.045 RESID 115 (D): N 120.700 120.700 126.346 -5.646 RESID 115 (D): HA 4.770 4.770 4.853 -0.083 RESID 115 (D): CA 52.500 52.500 53.459 -0.959 RESID 115 (D): CB 40.700 40.700 41.200 -0.500 RESID 115 (D): H 7.600 7.600 7.944 -0.344 RESID 116 (I): N 125.900 125.900 123.702 2.198 RESID 116 (I): HA 4.020 4.020 3.789 0.231 RESID 116 (I): CA 60.900 60.900 63.147 -2.247 RESID 116 (I): CB 38.500 38.500 38.199 0.301 RESID 116 (I): H 8.560 8.560 8.335 0.225 RESID 117 (S): N 117.900 117.900 115.253 2.647 RESID 117 (S): HA 4.190 4.190 4.101 0.089 RESID 117 (S): CA 61.800 61.800 62.174 -0.374 RESID 117 (S): CB 62.000 62.000 62.559 -0.560 RESID 117 (S): H 8.330 8.330 8.436 -0.106 RESID 118 (K): N 123.300 123.300 121.724 1.576 RESID 118 (K): HA 4.220 4.220 4.155 0.065 RESID 118 (K): CA 57.900 57.900 58.278 -0.378 RESID 118 (K): CB 32.400 32.400 31.723 0.677 RESID 118 (K): H 7.500 7.500 7.360 0.140 RESID 119 (I): N 119.000 119.000 120.907 -1.907 RESID 119 (I): HA 3.440 3.440 3.688 -0.248 RESID 119 (I): CA 66.300 66.300 65.682 0.618 RESID 119 (I): CB 37.800 37.800 37.913 -0.113 RESID 119 (I): H 7.620 7.620 8.104 -0.484 RESID 120 (I): N 118.800 118.800 119.807 -1.007 RESID 120 (I): HA 3.440 3.440 3.679 -0.239 RESID 120 (I): CA 66.300 66.300 63.027 3.273 RESID 120 (I): CB 38.300 38.300 37.628 0.672 RESID 120 (I): H 8.400 8.400 8.392 0.008 RESID 121 (S): N 113.900 113.900 116.860 -2.960 RESID 121 (S): HA 4.190 4.190 4.088 0.102 RESID 121 (S): CA 62.100 62.100 61.848 0.252 RESID 121 (S): CB 62.500 62.500 62.838 -0.338 RESID 121 (S): H 7.930 7.930 8.221 -0.291 RESID 122 (E): N 119.400 119.400 120.904 -1.504 RESID 122 (E): HA 4.150 4.150 4.069 0.081 RESID 122 (E): CA 58.600 58.600 58.544 0.056 RESID 122 (E): CB 29.100 29.100 29.286 -0.186 RESID 122 (E): H 8.000 8.000 8.164 -0.164 RESID 123 (I): N 121.600 121.600 121.266 0.334 RESID 123 (I): HA 3.380 3.380 3.405 -0.025 RESID 123 (I): CA 66.100 66.100 65.978 0.122 RESID 123 (I): CB 37.800 37.800 37.498 0.302 RESID 123 (I): H 8.350 8.350 8.399 -0.049 RESID 124 (N): N 116.000 116.000 117.155 -1.155 RESID 124 (N): HA 4.330 4.330 4.278 0.052 RESID 124 (N): CA 56.000 56.000 55.862 0.138 RESID 124 (N): CB 37.700 37.700 37.665 0.035 RESID 124 (N): H 8.240 8.240 8.299 -0.059 RESID 125 (N): N 115.400 115.400 119.023 -3.623 RESID 125 (N): HA 4.640 4.640 4.515 0.125 RESID 125 (N): CA 54.400 54.400 55.463 -1.063 RESID 125 (N): CB 39.200 39.200 38.662 0.538 RESID 125 (N): H 7.950 7.950 8.245 -0.295 RESID 126 (N): N 115.400 115.400 115.380 0.020 RESID 126 (N): HA 5.030 5.030 4.761 0.269 RESID 126 (N): CA 54.300 54.300 54.028 0.272 RESID 126 (N): CB 42.300 42.300 40.010 2.290 RESID 126 (N): H 7.710 7.710 8.160 -0.450 RESID 127 (I): N 117.300 117.300 119.878 -2.578 RESID 127 (I): HA 4.320 4.320 3.891 0.429 RESID 127 (I): CA 62.300 62.300 64.195 -1.895 RESID 127 (I): CB 39.300 39.300 38.941 0.359 RESID 127 (I): H 7.520 7.520 8.090 -0.570 N HA C CA CB H RESID 11 (T): -1.486 ----- ----- -0.284 0.305 0.344 RESID 12 (L): -4.694 ----- ----- -0.842 -0.466 0.121 RESID 13 (E): -3.133 -0.239 ----- 1.040 0.920 -0.397 RESID 14 (A): 0.644 -0.130 ----- ----- 0.170 0.693 RESID 15 (Q): -6.403 ----- ----- 0.774 ----- 0.124 RESID 16 (T): -1.400 ----- ----- 0.640 1.301 -0.407 RESID 17 (Q): -1.618 ----- ----- 0.991 -2.959 0.230 RESID 18 (G): 2.801 ----- ----- 1.348 ----- -0.037 RESID 19 (P): ----- 0.070 ----- 1.667 -1.185 ----- RESID 20 (G): 2.764 ----- ----- -0.365 ----- 0.206 RESID 21 (S): -0.692 0.354 ----- -1.817 1.652 -0.179 RESID 22 (M): 5.079 -0.128 ----- 1.259 -1.604 0.674 RESID 23 (I): 1.697 0.200 ----- -0.044 1.566 0.899 RESID 24 (E): 0.735 -0.004 ----- 1.666 -0.318 -0.212 RESID 25 (Q): 3.638 -0.168 ----- 1.423 -0.403 0.523 RESID 26 (I): 1.620 -0.136 ----- 0.488 0.374 -0.263 RESID 27 (G): 0.736 ----- ----- -0.259 ----- -0.400 RESID 28 (D): -3.173 -0.021 ----- 0.072 1.425 -0.689 RESID 29 (S): -0.222 -0.135 ----- 0.969 -0.023 0.038 RESID 30 (E): 0.141 -0.310 ----- 0.441 1.041 -0.251 RESID 31 (F): -1.442 -0.294 ----- 0.574 1.870 -0.324 RESID 32 (D): 1.164 0.634 ----- -1.368 0.124 -0.110 RESID 33 (N): -1.504 -0.134 ----- 0.153 0.665 0.042 RESID 34 (K): -5.876 0.081 ----- -1.460 1.602 -0.342 RESID 35 (V): -2.949 0.452 ----- -1.989 1.246 -0.259 RESID 36 (T): -0.657 -0.339 ----- 0.706 -0.517 -0.818 RESID 37 (S): -3.291 0.109 ----- -0.294 0.739 0.359 RESID 38 (C): -1.580 -0.427 ----- 3.494 2.325 -0.911 RESID 39 (N): 2.453 0.600 ----- -3.124 -0.400 0.707 RESID 40 (D): 0.678 -0.213 ----- -0.303 -1.057 -0.432 RESID 41 (N): -1.691 -0.120 ----- -0.196 -0.288 0.910 RESID 42 (I): 1.642 -0.075 ----- -0.155 1.225 0.218 RESID 43 (L): -1.500 ----- ----- 0.381 -0.755 -0.724 RESID 44 (I): 1.591 0.293 ----- 0.750 3.465 0.597 RESID 45 (L): -0.503 -0.057 ----- 0.239 0.877 0.101 RESID 46 (V): -2.015 -0.587 ----- 0.394 -0.297 0.408 RESID 47 (D): -0.166 -0.283 ----- -0.405 -4.225 0.797 RESID 48 (F): -2.114 ----- ----- ----- ----- 0.296 RESID 55 (P): ----- 0.166 ----- 0.667 0.937 ----- RESID 56 (C): -5.546 ----- ----- 3.036 8.554 0.087 RESID 57 (R): 0.748 ----- ----- 0.268 0.116 0.383 RESID 58 (S): -1.574 -0.047 ----- 0.451 -0.934 0.175 RESID 59 (L): -2.077 0.436 ----- -1.863 2.324 -0.062 RESID 60 (E): -0.117 ----- ----- ----- ----- -0.810 RESID 61 (P): ----- 0.182 ----- -0.078 -0.365 ----- RESID 62 (Q): -2.891 0.160 ----- -1.368 -0.040 -1.061 RESID 63 (L): -0.607 0.021 ----- -0.572 -0.316 -0.445 RESID 64 (E): 0.655 -0.123 ----- 0.091 0.226 -0.053 RESID 65 (K): -5.027 -0.138 ----- -0.492 -0.469 -0.891 RESID 66 (L): 0.574 0.123 ----- 0.377 0.122 -0.508 RESID 67 (A): -0.956 -0.009 ----- -0.538 -0.078 0.101 RESID 68 (Q): -4.241 0.090 ----- -1.043 0.474 -0.690 RESID 69 (Q): 1.239 -0.024 ----- -0.366 -0.174 0.069 RESID 70 (Y): 1.844 0.239 ----- ----- 18.830 -0.191 RESID 71 (T): -3.678 -0.044 ----- -0.052 0.634 -1.094 RESID 72 (E): -1.877 0.126 ----- -0.206 0.262 0.008 RESID 73 (N): -1.183 0.045 ----- 1.244 0.278 -0.350 RESID 74 (V): -0.666 0.865 ----- -1.062 1.075 -0.283 RESID 75 (K): 1.848 -0.127 ----- 0.099 -0.121 -0.178 RESID 76 (I): -0.473 -0.190 ----- 0.349 -1.559 0.320 RESID 77 (Y): -1.263 0.182 ----- -0.386 0.839 -0.228 RESID 80 (N): ----- 0.152 ----- ----- -2.453 ----- RESID 81 (I): ----- 0.591 ----- 2.135 ----- ----- RESID 82 (E): ----- 0.343 ----- 0.418 0.997 ----- RESID 83 (D): -5.156 ----- ----- -0.913 1.788 -1.453 RESID 84 (N): 0.014 0.202 ----- 0.673 2.327 -0.254 RESID 85 (Q): 3.070 0.243 ----- 0.075 1.112 0.366 RESID 86 (D): 3.399 0.077 ----- 0.400 -0.601 2.325 RESID 87 (V): 5.052 -0.360 ----- 0.339 -0.092 -0.688 RESID 88 (A): -0.005 -0.585 ----- -0.315 -0.839 1.209 RESID 89 (T): -0.988 -0.012 ----- -0.055 -0.023 0.120 RESID 90 (Q): 3.709 -0.156 ----- 0.759 -0.731 0.226 RESID 91 (Y): -3.981 -0.006 ----- 0.488 -0.614 -0.111 RESID 92 (G): 0.805 ----- ----- 2.171 ----- -0.191 RESID 93 (V): -2.161 0.050 ----- 0.727 0.794 0.643 RESID 94 (S): -1.388 0.159 ----- -2.432 0.632 0.272 RESID 95 (A): 1.561 0.150 ----- 0.276 1.014 -0.199 RESID 96 (I): -6.166 ----- ----- ----- ----- -0.240 RESID 98 (T): ----- 0.172 ----- 1.996 0.824 ----- RESID 99 (I): 1.054 0.579 ----- -1.595 0.364 0.125 RESID 100 (L): -1.771 0.642 ----- -1.165 2.939 0.053 RESID 101 (M): -1.118 0.609 ----- 0.002 -0.776 -0.122 RESID 102 (F): 4.179 0.544 ----- -0.885 0.898 0.736 RESID 103 (K): -3.359 -0.140 ----- 1.448 1.712 -0.333 RESID 104 (N): 3.479 ----- ----- 0.200 -0.017 0.960 RESID 105 (G): 0.398 ----- ----- 0.980 ----- 1.498 RESID 106 (K): -2.442 0.323 ----- -1.509 0.705 -0.005 RESID 107 (K): -0.441 -0.754 ----- -0.783 -1.159 0.314 RESID 108 (L): 4.451 -0.166 ----- 2.556 -1.685 0.958 RESID 109 (S): -6.726 0.148 ----- -1.575 0.403 -1.106 RESID 110 (Q): 0.579 0.494 ----- -0.566 0.122 -0.023 RESID 111 (V): -5.117 0.056 ----- 0.069 2.053 -0.032 RESID 112 (I): 0.180 ----- ----- 0.559 1.540 0.433 RESID 113 (G): -0.646 ----- ----- -0.861 ----- 0.233 RESID 114 (A): -3.951 0.087 ----- -1.456 0.699 -0.045 RESID 115 (D): -5.646 -0.083 ----- -0.959 -0.500 -0.344 RESID 116 (I): 2.198 0.231 ----- -2.247 0.301 0.225 RESID 117 (S): 2.647 0.089 ----- -0.374 -0.560 -0.106 RESID 118 (K): 1.576 0.065 ----- -0.378 0.677 0.140 RESID 119 (I): -1.907 -0.248 ----- 0.618 -0.113 -0.484 RESID 120 (I): -1.007 -0.239 ----- 3.273 0.672 0.008 RESID 121 (S): -2.960 0.102 ----- 0.252 -0.338 -0.291 RESID 122 (E): -1.504 0.081 ----- 0.056 -0.186 -0.164 RESID 123 (I): 0.334 -0.025 ----- 0.122 0.302 -0.049 RESID 124 (N): -1.155 0.052 ----- 0.138 0.035 -0.059 RESID 125 (N): -3.623 0.125 ----- -1.063 0.538 -0.295 RESID 126 (N): 0.020 0.269 ----- 0.272 2.290 -0.450 RESID 127 (I): -2.578 0.429 ----- -1.895 0.359 -0.570 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 102 Average Difference: 0.748 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 100 Average Difference: -0.071 +/- 0.310 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: 1.167 ppm Count: 103 Average Difference: -0.046 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 2.419 ppm Count: 97 Average Difference: -0.561 +/- 2.365 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 102 Average Difference: 0.006 +/- 0.563 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 107.185 2.615 RESID 10 (G): CA 45.100 45.100 44.994 0.106 RESID 10 (G): H 8.490 8.490 8.400 0.090 RESID 11 (T): N 113.600 113.600 117.350 -3.750 RESID 11 (T): CA 62.100 62.100 61.995 0.105 RESID 11 (T): CB 69.900 69.900 69.805 0.095 RESID 11 (T): H 8.100 8.100 8.221 -0.121 RESID 12 (L): N 124.000 124.000 127.382 -3.382 RESID 12 (L): CA 55.300 55.300 55.394 -0.094 RESID 12 (L): CB 42.200 42.200 42.721 -0.521 RESID 12 (L): H 8.390 8.390 8.527 -0.137 RESID 13 (E): N 121.400 121.400 124.557 -3.157 RESID 13 (E): HA 4.220 4.220 4.497 -0.277 RESID 13 (E): CA 56.900 56.900 55.470 1.430 RESID 13 (E): CB 29.900 29.900 30.488 -0.588 RESID 13 (E): H 8.440 8.440 8.455 -0.015 RESID 14 (A): N 124.200 124.200 127.212 -3.012 RESID 14 (A): HA 4.300 4.300 4.370 -0.070 RESID 14 (A): CB 19.100 19.100 19.658 -0.558 RESID 14 (A): H 8.290 8.290 8.320 -0.030 RESID 15 (Q): N 119.000 119.000 122.798 -3.798 RESID 15 (Q): CA 55.800 55.800 55.489 0.311 RESID 15 (Q): H 8.380 8.380 8.548 -0.168 RESID 16 (T): N 114.800 114.800 116.161 -1.361 RESID 16 (T): CA 62.000 62.000 61.653 0.347 RESID 16 (T): CB 69.900 69.900 69.685 0.215 RESID 16 (T): H 8.190 8.190 8.192 -0.002 RESID 17 (Q): N 122.300 122.300 123.753 -1.453 RESID 17 (Q): CA 55.700 55.700 55.598 0.102 RESID 17 (Q): CB 29.200 29.200 29.369 -0.169 RESID 17 (Q): H 8.450 8.450 8.534 -0.084 RESID 18 (G): N 110.500 110.500 113.841 -3.341 RESID 18 (G): CA 44.500 44.500 43.901 0.599 RESID 18 (G): H 8.370 8.370 8.492 -0.122 RESID 19 (P): HA 4.440 4.440 4.514 -0.074 RESID 19 (P): CA 63.400 63.400 62.556 0.844 RESID 19 (P): CB 32.100 32.100 32.726 -0.626 RESID 20 (G): N 109.800 109.800 108.398 1.402 RESID 20 (G): CA 45.000 45.000 44.083 0.917 RESID 20 (G): H 8.620 8.620 7.974 0.646 RESID 21 (S): N 114.600 114.600 117.249 -2.649 RESID 21 (S): HA 4.510 4.510 4.587 -0.077 RESID 21 (S): CA 57.400 57.400 59.037 -1.637 RESID 21 (S): CB 64.000 64.000 63.738 0.262 RESID 21 (S): H 8.100 8.100 8.413 -0.313 RESID 22 (M): N 124.500 124.500 122.758 1.742 RESID 22 (M): HA 4.470 4.470 4.478 -0.008 RESID 22 (M): CA 55.800 55.800 54.620 1.180 RESID 22 (M): CB 32.600 32.600 33.278 -0.678 RESID 22 (M): H 9.480 9.480 9.084 0.396 RESID 23 (I): N 122.400 122.400 120.460 1.940 RESID 23 (I): HA 4.020 4.020 3.790 0.230 RESID 23 (I): CA 60.500 60.500 60.733 -0.233 RESID 23 (I): CB 37.600 37.600 35.300 2.300 RESID 23 (I): H 8.510 8.510 7.922 0.588 RESID 24 (E): N 129.200 129.200 129.137 0.063 RESID 24 (E): HA 4.370 4.370 4.218 0.152 RESID 24 (E): CA 56.300 56.300 55.446 0.854 RESID 24 (E): CB 31.500 31.500 31.171 0.329 RESID 24 (E): H 8.180 8.180 8.401 -0.221 RESID 25 (Q): N 124.600 124.600 123.294 1.306 RESID 25 (Q): HA 5.120 5.120 5.030 0.090 RESID 25 (Q): CA 55.400 55.400 54.964 0.436 RESID 25 (Q): CB 30.500 30.500 29.905 0.595 RESID 25 (Q): H 8.820 8.820 8.470 0.350 RESID 26 (I): N 118.700 118.700 118.629 0.071 RESID 26 (I): HA 4.820 4.820 4.923 -0.103 RESID 26 (I): CA 59.400 59.400 59.264 0.136 RESID 26 (I): CB 42.900 42.900 41.965 0.935 RESID 26 (I): H 8.810 8.810 8.894 -0.084 RESID 27 (G): N 107.400 107.400 106.036 1.364 RESID 27 (G): CA 43.200 43.200 43.935 -0.735 RESID 27 (G): H 8.200 8.200 8.288 -0.088 RESID 28 (D): N 119.000 119.000 120.197 -1.197 RESID 28 (D): HA 4.420 4.420 4.458 -0.038 RESID 28 (D): CA 57.900 57.900 57.430 0.470 RESID 28 (D): CB 42.200 42.200 41.447 0.753 RESID 28 (D): H 8.130 8.130 8.655 -0.525 RESID 29 (S): N 112.100 112.100 114.855 -2.755 RESID 29 (S): HA 4.320 4.320 4.217 0.103 RESID 29 (S): CA 60.800 60.800 61.527 -0.727 RESID 29 (S): CB 62.700 62.700 63.020 -0.320 RESID 29 (S): H 8.750 8.750 7.720 1.030 RESID 30 (E): N 119.000 119.000 120.265 -1.265 RESID 30 (E): HA 4.590 4.590 4.247 0.343 RESID 30 (E): CA 56.300 56.300 57.951 -1.651 RESID 30 (E): CB 31.700 31.700 29.429 2.271 RESID 30 (E): H 7.660 7.660 8.218 -0.558 RESID 31 (F): N 121.100 121.100 121.736 -0.636 RESID 31 (F): HA 3.580 3.580 3.887 -0.307 RESID 31 (F): CA 63.200 63.200 61.686 1.514 RESID 31 (F): CB 40.800 40.800 38.839 1.961 RESID 31 (F): H 7.510 7.510 8.367 -0.857 RESID 32 (D): N 118.500 118.500 117.804 0.696 RESID 32 (D): HA 4.650 4.650 3.874 0.776 RESID 32 (D): CA 56.700 56.700 57.413 -0.713 RESID 32 (D): CB 40.300 40.300 39.820 0.480 RESID 32 (D): H 8.890 8.890 7.937 0.953 RESID 33 (N): N 117.100 117.100 119.412 -2.312 RESID 33 (N): HA 4.200 4.200 4.327 -0.127 RESID 33 (N): CA 56.100 56.100 56.151 -0.051 RESID 33 (N): CB 39.100 39.100 38.420 0.680 RESID 33 (N): H 8.330 8.330 7.990 0.340 RESID 34 (K): N 112.900 112.900 118.977 -6.077 RESID 34 (K): HA 4.020 4.020 3.949 0.071 RESID 34 (K): CA 56.400 56.400 58.290 -1.890 RESID 34 (K): CB 33.100 33.100 31.626 1.474 RESID 34 (K): H 7.740 7.740 8.302 -0.562 RESID 35 (V): N 114.600 114.600 118.957 -4.357 RESID 35 (V): HA 4.060 4.060 3.543 0.517 RESID 35 (V): CA 63.800 63.800 65.811 -2.011 RESID 35 (V): CB 32.400 32.400 30.686 1.714 RESID 35 (V): H 7.690 7.690 8.044 -0.354 RESID 36 (T): N 110.000 110.000 111.727 -1.727 RESID 36 (T): HA 3.720 3.720 3.951 -0.231 RESID 36 (T): CA 65.300 65.300 65.506 -0.206 RESID 36 (T): CB 68.200 68.200 67.893 0.307 RESID 36 (T): H 7.030 7.030 8.289 -1.259 RESID 37 (S): N 113.600 113.600 117.210 -3.610 RESID 37 (S): HA 4.470 4.470 4.365 0.105 RESID 37 (S): CA 58.800 58.800 58.184 0.616 RESID 37 (S): CB 63.400 63.400 62.827 0.573 RESID 37 (S): H 8.350 8.350 7.955 0.395 RESID 38 (C): N 120.000 120.000 121.779 -1.779 RESID 38 (C): HA 4.080 4.080 4.327 -0.247 RESID 38 (C): CA 59.800 59.800 58.491 1.309 RESID 38 (C): CB 27.900 27.900 27.183 0.717 RESID 38 (C): H 6.810 6.810 7.465 -0.655 RESID 39 (N): N 124.300 124.300 124.489 -0.189 RESID 39 (N): HA 5.110 5.110 4.421 0.689 RESID 39 (N): CA 52.500 52.500 55.128 -2.628 RESID 39 (N): CB 38.600 38.600 38.851 -0.251 RESID 39 (N): H 8.750 8.750 8.765 -0.015 RESID 40 (D): N 119.000 119.000 116.751 2.249 RESID 40 (D): HA 4.590 4.590 4.835 -0.245 RESID 40 (D): CA 53.400 53.400 53.886 -0.485 RESID 40 (D): CB 42.100 42.100 42.099 0.001 RESID 40 (D): H 7.720 7.720 7.898 -0.178 RESID 41 (N): N 115.300 115.300 119.672 -4.372 RESID 41 (N): HA 4.180 4.180 4.286 -0.106 RESID 41 (N): CA 54.400 54.400 54.773 -0.373 RESID 41 (N): CB 37.900 37.900 38.100 -0.200 RESID 41 (N): H 9.750 9.750 9.307 0.443 RESID 42 (I): N 120.800 120.800 117.693 3.107 RESID 42 (I): HA 4.020 4.020 4.037 -0.017 RESID 42 (I): CA 59.500 59.500 60.099 -0.599 RESID 42 (I): CB 37.500 37.500 37.291 0.208 RESID 42 (I): H 7.860 7.860 7.748 0.112 RESID 43 (L): N 128.500 128.500 130.920 -2.420 RESID 43 (L): CA 54.600 54.600 54.117 0.483 RESID 43 (L): CB 42.500 42.500 42.521 -0.021 RESID 43 (L): H 8.140 8.140 8.892 -0.752 RESID 44 (I): N 128.800 128.800 128.474 0.326 RESID 44 (I): HA 5.050 5.050 4.991 0.059 RESID 44 (I): CA 60.000 60.000 60.193 -0.193 RESID 44 (I): CB 40.100 40.100 39.032 1.068 RESID 44 (I): H 9.650 9.650 9.107 0.543 RESID 45 (L): N 129.500 129.500 129.054 0.446 RESID 45 (L): HA 5.280 5.280 4.998 0.282 RESID 45 (L): CA 54.100 54.100 54.010 0.090 RESID 45 (L): CB 45.000 45.000 43.965 1.035 RESID 45 (L): H 9.390 9.390 8.879 0.511 RESID 46 (V): N 120.100 120.100 120.410 -0.310 RESID 46 (V): HA 4.600 4.600 5.023 -0.423 RESID 46 (V): CA 61.300 61.300 60.824 0.476 RESID 46 (V): CB 33.600 33.600 34.894 -1.294 RESID 46 (V): H 9.450 9.450 9.081 0.369 RESID 47 (D): N 125.600 125.600 125.041 0.559 RESID 47 (D): HA 5.170 5.170 4.880 0.290 RESID 47 (D): CA 52.000 52.000 51.830 0.170 RESID 47 (D): CB 38.600 38.600 42.300 -3.700 RESID 47 (D): H 9.280 9.280 8.639 0.641 RESID 48 (F): N 118.100 118.100 117.183 0.917 RESID 48 (F): H 8.750 8.750 8.313 0.437 RESID 55 (P): HA 4.500 4.500 4.308 0.192 RESID 55 (P): CA 64.800 64.800 64.578 0.222 RESID 55 (P): CB 32.300 32.300 30.917 1.383 RESID 56 (C): N 110.000 110.000 112.575 -2.575 RESID 56 (C): CA 64.600 64.600 59.055 5.545 RESID 56 (C): CB 34.700 34.700 26.015 8.685 RESID 56 (C): H 8.250 8.250 7.994 0.256 RESID 57 (R): N 120.300 120.300 120.791 -0.491 RESID 57 (R): CA 58.900 58.900 58.685 0.215 RESID 57 (R): CB 29.600 29.600 29.269 0.331 RESID 57 (R): H 7.990 7.990 7.972 0.018 RESID 58 (S): N 113.600 113.600 113.783 -0.183 RESID 58 (S): HA 4.330 4.330 4.330 -0.000 RESID 58 (S): CA 60.700 60.700 60.427 0.273 RESID 58 (S): CB 62.800 62.800 63.914 -1.114 RESID 58 (S): H 8.000 8.000 7.559 0.441 RESID 59 (L): N 120.600 120.600 121.888 -1.288 RESID 59 (L): HA 4.400 4.400 3.951 0.449 RESID 59 (L): CA 56.100 56.100 57.517 -1.417 RESID 59 (L): CB 43.300 43.300 40.672 2.628 RESID 59 (L): H 7.510 7.510 7.307 0.203 RESID 60 (E): N 118.700 118.700 119.061 -0.361 RESID 60 (E): H 7.340 7.340 8.274 -0.934 RESID 61 (P): HA 4.410 4.410 4.262 0.148 RESID 61 (P): CA 65.600 65.600 65.820 -0.220 RESID 61 (P): CB 30.900 30.900 31.184 -0.284 RESID 62 (Q): N 115.100 115.100 118.832 -3.732 RESID 62 (Q): HA 4.200 4.200 4.013 0.187 RESID 62 (Q): CA 58.100 58.100 59.413 -1.313 RESID 62 (Q): CB 28.500 28.500 28.615 -0.115 RESID 62 (Q): H 7.120 7.120 8.152 -1.032 RESID 63 (L): N 120.000 120.000 119.288 0.712 RESID 63 (L): HA 3.990 3.990 4.120 -0.130 RESID 63 (L): CA 57.400 57.400 57.351 0.049 RESID 63 (L): CB 41.400 41.400 41.609 -0.209 RESID 63 (L): H 8.150 8.150 8.508 -0.358 RESID 64 (E): N 119.000 119.000 120.092 -1.092 RESID 64 (E): HA 3.840 3.840 4.009 -0.169 RESID 64 (E): CA 59.600 59.600 60.049 -0.449 RESID 64 (E): CB 29.400 29.400 29.153 0.247 RESID 64 (E): H 8.280 8.280 8.670 -0.390 RESID 65 (K): N 117.000 117.000 121.046 -4.046 RESID 65 (K): HA 4.080 4.080 4.075 0.005 RESID 65 (K): CA 59.100 59.100 59.510 -0.410 RESID 65 (K): CB 32.000 32.000 32.341 -0.341 RESID 65 (K): H 7.170 7.170 7.950 -0.780 RESID 66 (L): N 119.700 119.700 118.880 0.820 RESID 66 (L): HA 4.210 4.210 4.050 0.160 RESID 66 (L): CA 57.900 57.900 57.462 0.438 RESID 66 (L): CB 41.700 41.700 41.632 0.069 RESID 66 (L): H 7.650 7.650 8.209 -0.559 RESID 67 (A): N 120.800 120.800 122.826 -2.026 RESID 67 (A): HA 3.860 3.860 3.938 -0.078 RESID 67 (A): CA 54.700 54.700 55.231 -0.531 RESID 67 (A): CB 18.100 18.100 18.350 -0.250 RESID 67 (A): H 8.470 8.470 8.372 0.098 RESID 68 (Q): N 113.200 113.200 116.801 -3.601 RESID 68 (Q): HA 4.060 4.060 3.962 0.098 RESID 68 (Q): CA 57.700 57.700 58.294 -0.594 RESID 68 (Q): CB 28.900 28.900 28.742 0.158 RESID 68 (Q): H 7.370 7.370 8.085 -0.715 RESID 69 (Q): N 119.500 119.500 117.947 1.553 RESID 69 (Q): HA 4.030 4.030 4.010 0.020 RESID 69 (Q): CA 57.900 57.900 57.931 -0.031 RESID 69 (Q): CB 29.000 29.000 28.655 0.345 RESID 69 (Q): H 7.960 7.960 7.815 0.145 RESID 70 (Y): N 117.200 117.200 114.812 2.388 RESID 70 (Y): HA 4.990 4.990 4.739 0.251 RESID 70 (Y): CB 57.200 57.200 38.689 18.511 RESID 70 (Y): H 7.970 7.970 8.239 -0.269 RESID 71 (T): N 112.100 112.100 115.736 -3.636 RESID 71 (T): HA 4.190 4.190 4.354 -0.164 RESID 71 (T): CA 64.800 64.800 64.550 0.250 RESID 71 (T): CB 69.300 69.300 68.476 0.824 RESID 71 (T): H 7.100 7.100 8.136 -1.036 RESID 72 (E): N 117.400 117.400 119.436 -2.036 RESID 72 (E): HA 4.300 4.300 4.142 0.158 RESID 72 (E): CA 58.200 58.200 58.590 -0.390 RESID 72 (E): CB 30.200 30.200 29.945 0.255 RESID 72 (E): H 8.620 8.620 8.675 -0.055 RESID 73 (N): N 113.100 113.100 112.810 0.290 RESID 73 (N): HA 5.000 5.000 4.941 0.059 RESID 73 (N): CA 54.100 54.100 53.666 0.434 RESID 73 (N): CB 41.300 41.300 42.211 -0.911 RESID 73 (N): H 8.030 8.030 8.386 -0.356 RESID 74 (V): N 119.300 119.300 120.948 -1.648 RESID 74 (V): HA 5.550 5.550 5.348 0.202 RESID 74 (V): CA 60.000 60.000 60.761 -0.761 RESID 74 (V): CB 35.900 35.900 34.139 1.761 RESID 74 (V): H 7.920 7.920 8.007 -0.087 RESID 75 (K): N 127.500 127.500 128.688 -1.188 RESID 75 (K): HA 4.560 4.560 4.646 -0.086 RESID 75 (K): CA 54.200 54.200 54.749 -0.549 RESID 75 (K): CB 36.400 36.400 35.850 0.550 RESID 75 (K): H 8.690 8.690 8.940 -0.250 RESID 76 (I): N 123.000 123.000 126.153 -3.153 RESID 76 (I): HA 4.600 4.600 4.978 -0.378 RESID 76 (I): CA 60.500 60.500 60.063 0.437 RESID 76 (I): CB 38.600 38.600 39.386 -0.787 RESID 76 (I): H 8.760 8.760 8.417 0.343 RESID 77 (Y): N 124.500 124.500 125.560 -1.060 RESID 77 (Y): HA 5.680 5.680 5.262 0.418 RESID 77 (Y): CA 55.700 55.700 56.265 -0.565 RESID 77 (Y): CB 43.700 43.700 42.872 0.828 RESID 77 (Y): H 9.060 9.060 9.249 -0.189 RESID 80 (N): HA 4.890 4.890 4.525 0.365 RESID 80 (N): CB 36.900 36.900 39.173 -2.273 RESID 81 (I): HA 4.980 4.980 4.035 0.945 RESID 81 (I): CA 62.600 62.600 62.204 0.396 RESID 82 (E): HA 4.220 4.220 3.976 0.244 RESID 82 (E): CA 58.900 58.900 59.254 -0.354 RESID 82 (E): CB 29.700 29.700 29.127 0.573 RESID 83 (D): N 113.800 113.800 117.509 -3.709 RESID 83 (D): CA 53.800 53.800 56.076 -2.276 RESID 83 (D): CB 42.900 42.900 40.376 2.524 RESID 83 (D): H 6.780 6.780 8.589 -1.809 RESID 84 (N): N 118.400 118.400 117.120 1.280 RESID 84 (N): HA 5.030 5.030 5.014 0.016 RESID 84 (N): CA 53.800 53.800 52.837 0.963 RESID 84 (N): CB 41.700 41.700 39.359 2.341 RESID 84 (N): H 7.590 7.590 8.073 -0.483 RESID 85 (Q): N 122.200 122.200 119.210 2.990 RESID 85 (Q): HA 4.730 4.730 4.187 0.543 RESID 85 (Q): CA 56.300 56.300 57.737 -1.437 RESID 85 (Q): CB 30.800 30.800 28.480 2.320 RESID 85 (Q): H 9.040 9.040 7.461 1.579 RESID 86 (D): N 126.100 126.100 121.494 4.606 RESID 86 (D): HA 4.410 4.410 4.286 0.124 RESID 86 (D): CA 58.800 58.800 57.247 1.553 RESID 86 (D): CB 40.200 40.200 40.541 -0.341 RESID 86 (D): H 10.270 10.270 8.242 2.028 RESID 87 (V): N 123.900 123.900 119.143 4.757 RESID 87 (V): HA 3.500 3.500 3.557 -0.057 RESID 87 (V): CA 66.700 66.700 66.358 0.342 RESID 87 (V): CB 30.600 30.600 31.538 -0.938 RESID 87 (V): H 8.130 8.130 7.466 0.664 RESID 88 (A): N 121.700 121.700 121.567 0.133 RESID 88 (A): HA 3.520 3.520 3.467 0.053 RESID 88 (A): CA 55.000 55.000 55.227 -0.227 RESID 88 (A): CB 17.400 17.400 17.888 -0.488 RESID 88 (A): H 9.240 9.240 8.003 1.237 RESID 89 (T): N 113.300 113.300 115.084 -1.784 RESID 89 (T): HA 3.960 3.960 3.840 0.120 RESID 89 (T): CA 66.500 66.500 66.349 0.151 RESID 89 (T): CB 68.600 68.600 68.587 0.013 RESID 89 (T): H 8.010 8.010 7.589 0.421 RESID 90 (Q): N 123.700 123.700 120.626 3.074 RESID 90 (Q): HA 3.850 3.850 4.005 -0.155 RESID 90 (Q): CA 59.000 59.000 58.099 0.901 RESID 90 (Q): CB 28.100 28.100 28.501 -0.401 RESID 90 (Q): H 8.210 8.210 8.098 0.112 RESID 91 (Y): N 112.700 112.700 117.158 -4.458 RESID 91 (Y): HA 4.440 4.440 4.278 0.162 RESID 91 (Y): CA 59.100 59.100 58.824 0.276 RESID 91 (Y): CB 38.600 38.600 38.917 -0.317 RESID 91 (Y): H 7.780 7.780 8.178 -0.398 RESID 92 (G): N 110.000 110.000 107.996 2.004 RESID 92 (G): CA 47.200 47.200 44.960 2.240 RESID 92 (G): H 7.660 7.660 7.874 -0.214 RESID 93 (V): N 121.400 121.400 119.855 1.545 RESID 93 (V): HA 3.880 3.880 3.778 0.102 RESID 93 (V): CA 63.000 63.000 63.754 -0.754 RESID 93 (V): CB 30.600 30.600 30.370 0.230 RESID 93 (V): H 8.570 8.570 8.069 0.501 RESID 94 (S): N 122.700 122.700 122.468 0.232 RESID 94 (S): HA 4.510 4.510 4.451 0.059 RESID 94 (S): CA 57.700 57.700 59.428 -1.728 RESID 94 (S): CB 64.300 64.300 63.992 0.308 RESID 94 (S): H 8.460 8.460 8.159 0.301 RESID 95 (A): N 125.000 125.000 125.079 -0.079 RESID 95 (A): HA 4.650 4.650 4.537 0.113 RESID 95 (A): CA 51.500 51.500 51.508 -0.008 RESID 95 (A): CB 21.300 21.300 19.934 1.366 RESID 95 (A): H 7.870 7.870 8.112 -0.242 RESID 96 (I): N 113.200 113.200 121.611 -8.411 RESID 96 (I): H 8.420 8.420 8.861 -0.441 RESID 98 (T): HA 5.180 5.180 5.107 0.073 RESID 98 (T): CA 63.600 63.600 62.229 1.371 RESID 98 (T): CB 73.400 73.400 71.366 2.034 RESID 99 (I): N 126.500 126.500 127.012 -0.512 RESID 99 (I): HA 5.600 5.600 4.723 0.877 RESID 99 (I): CA 58.500 58.500 59.988 -1.488 RESID 99 (I): CB 40.100 40.100 39.909 0.191 RESID 99 (I): H 9.300 9.300 9.159 0.141 RESID 100 (L): N 125.700 125.700 128.118 -2.418 RESID 100 (L): HA 5.140 5.140 4.473 0.667 RESID 100 (L): CA 53.200 53.200 53.862 -0.662 RESID 100 (L): CB 46.000 46.000 42.621 3.379 RESID 100 (L): H 9.100 9.100 9.314 -0.214 RESID 101 (M): N 117.800 117.800 121.603 -3.803 RESID 101 (M): HA 5.870 5.870 4.507 1.363 RESID 101 (M): CA 54.500 54.500 55.422 -0.922 RESID 101 (M): CB 34.200 34.200 34.061 0.139 RESID 101 (M): H 8.110 8.110 8.376 -0.266 RESID 102 (F): N 123.300 123.300 119.386 3.914 RESID 102 (F): HA 5.580 5.580 5.172 0.408 RESID 102 (F): CA 56.100 56.100 56.579 -0.479 RESID 102 (F): CB 45.000 45.000 43.606 1.394 RESID 102 (F): H 9.970 9.970 8.973 0.997 RESID 103 (K): N 117.000 117.000 120.828 -3.828 RESID 103 (K): HA 4.590 4.590 5.178 -0.588 RESID 103 (K): CA 57.600 57.600 55.729 1.871 RESID 103 (K): CB 36.900 36.900 35.544 1.357 RESID 103 (K): H 8.640 8.640 8.969 -0.329 RESID 104 (N): N 130.400 130.400 126.613 3.787 RESID 104 (N): CA 54.300 54.300 54.200 0.100 RESID 104 (N): CB 37.100 37.100 37.839 -0.739 RESID 104 (N): H 10.180 10.180 9.226 0.954 RESID 105 (G): N 103.900 103.900 102.378 1.522 RESID 105 (G): CA 46.100 46.100 45.301 0.799 RESID 105 (G): H 9.840 9.840 8.702 1.138 RESID 106 (K): N 120.300 120.300 121.350 -1.050 RESID 106 (K): HA 4.730 4.730 4.596 0.134 RESID 106 (K): CA 54.500 54.500 55.045 -0.545 RESID 106 (K): CB 34.400 34.400 34.232 0.168 RESID 106 (K): H 7.840 7.840 7.872 -0.032 RESID 107 (K): N 124.800 124.800 124.028 0.772 RESID 107 (K): HA 3.620 3.620 4.243 -0.623 RESID 107 (K): CA 56.600 56.600 57.584 -0.984 RESID 107 (K): CB 31.600 31.600 31.921 -0.321 RESID 107 (K): H 8.870 8.870 8.606 0.264 RESID 108 (L): N 128.900 128.900 124.469 4.431 RESID 108 (L): HA 4.440 4.440 4.616 -0.176 RESID 108 (L): CA 55.300 55.300 52.241 3.059 RESID 108 (L): CB 44.200 44.200 45.814 -1.614 RESID 108 (L): H 9.300 9.300 7.991 1.309 RESID 109 (S): N 109.000 109.000 116.100 -7.100 RESID 109 (S): HA 4.550 4.550 4.404 0.146 RESID 109 (S): CA 57.200 57.200 58.176 -0.976 RESID 109 (S): CB 64.500 64.500 63.993 0.507 RESID 109 (S): H 7.260 7.260 8.401 -1.141 RESID 110 (Q): N 120.300 120.300 121.375 -1.075 RESID 110 (Q): HA 5.220 5.220 4.783 0.437 RESID 110 (Q): CA 54.500 54.500 54.526 -0.026 RESID 110 (Q): CB 31.900 31.900 30.787 1.113 RESID 110 (Q): H 8.250 8.250 8.371 -0.121 RESID 111 (V): N 124.000 124.000 129.558 -5.558 RESID 111 (V): HA 4.340 4.340 4.242 0.098 RESID 111 (V): CA 61.800 61.800 61.941 -0.141 RESID 111 (V): CB 34.700 34.700 32.407 2.293 RESID 111 (V): H 9.260 9.260 9.249 0.011 RESID 112 (I): N 129.700 129.700 129.731 -0.031 RESID 112 (I): CA 61.300 61.300 60.638 0.662 RESID 112 (I): CB 38.900 38.900 37.382 1.518 RESID 112 (I): H 8.990 8.990 8.530 0.460 RESID 113 (G): N 115.300 115.300 116.212 -0.912 RESID 113 (G): CA 43.800 43.800 44.171 -0.371 RESID 113 (G): H 8.420 8.420 8.235 0.185 RESID 114 (A): N 120.400 120.400 123.072 -2.672 RESID 114 (A): HA 4.380 4.380 4.339 0.041 RESID 114 (A): CA 50.600 50.600 52.256 -1.656 RESID 114 (A): CB 18.600 18.600 18.306 0.294 RESID 114 (A): H 8.400 8.400 8.383 0.017 RESID 115 (D): N 120.700 120.700 125.229 -4.529 RESID 115 (D): HA 4.770 4.770 4.840 -0.070 RESID 115 (D): CA 52.500 52.500 52.887 -0.387 RESID 115 (D): CB 40.700 40.700 41.995 -1.295 RESID 115 (D): H 7.600 7.600 8.044 -0.444 RESID 116 (I): N 125.900 125.900 125.961 -0.061 RESID 116 (I): HA 4.020 4.020 3.864 0.156 RESID 116 (I): CA 60.900 60.900 62.877 -1.977 RESID 116 (I): CB 38.500 38.500 37.850 0.650 RESID 116 (I): H 8.560 8.560 8.747 -0.187 RESID 117 (S): N 117.900 117.900 115.234 2.666 RESID 117 (S): HA 4.190 4.190 4.099 0.091 RESID 117 (S): CA 61.800 61.800 62.236 -0.436 RESID 117 (S): CB 62.000 62.000 62.773 -0.773 RESID 117 (S): H 8.330 8.330 8.305 0.025 RESID 118 (K): N 123.300 123.300 121.566 1.734 RESID 118 (K): HA 4.220 4.220 4.074 0.146 RESID 118 (K): CA 57.900 57.900 58.722 -0.822 RESID 118 (K): CB 32.400 32.400 31.923 0.477 RESID 118 (K): H 7.500 7.500 7.857 -0.357 RESID 119 (I): N 119.000 119.000 120.029 -1.029 RESID 119 (I): HA 3.440 3.440 3.689 -0.249 RESID 119 (I): CA 66.300 66.300 65.862 0.438 RESID 119 (I): CB 37.800 37.800 38.039 -0.239 RESID 119 (I): H 7.620 7.620 8.037 -0.417 RESID 120 (I): N 118.800 118.800 119.442 -0.642 RESID 120 (I): HA 3.440 3.440 3.557 -0.117 RESID 120 (I): CA 66.300 66.300 64.897 1.403 RESID 120 (I): CB 38.300 38.300 37.944 0.356 RESID 120 (I): H 8.400 8.400 8.422 -0.022 RESID 121 (S): N 113.900 113.900 116.310 -2.410 RESID 121 (S): HA 4.190 4.190 4.057 0.133 RESID 121 (S): CA 62.100 62.100 62.529 -0.430 RESID 121 (S): CB 62.500 62.500 62.829 -0.329 RESID 121 (S): H 7.930 7.930 8.342 -0.412 RESID 122 (E): N 119.400 119.400 120.563 -1.163 RESID 122 (E): HA 4.150 4.150 4.173 -0.023 RESID 122 (E): CA 58.600 58.600 57.843 0.757 RESID 122 (E): CB 29.100 29.100 29.136 -0.036 RESID 122 (E): H 8.000 8.000 8.066 -0.066 RESID 123 (I): N 121.600 121.600 120.673 0.927 RESID 123 (I): HA 3.380 3.380 3.477 -0.097 RESID 123 (I): CA 66.100 66.100 65.491 0.609 RESID 123 (I): CB 37.800 37.800 37.541 0.259 RESID 123 (I): H 8.350 8.350 8.304 0.046 RESID 124 (N): N 116.000 116.000 117.340 -1.340 RESID 124 (N): HA 4.330 4.330 4.188 0.142 RESID 124 (N): CA 56.000 56.000 55.949 0.051 RESID 124 (N): CB 37.700 37.700 37.812 -0.112 RESID 124 (N): H 8.240 8.240 8.278 -0.038 RESID 125 (N): N 115.400 115.400 119.226 -3.826 RESID 125 (N): HA 4.640 4.640 4.483 0.157 RESID 125 (N): CA 54.400 54.400 55.702 -1.302 RESID 125 (N): CB 39.200 39.200 38.429 0.771 RESID 125 (N): H 7.950 7.950 8.361 -0.411 RESID 126 (N): N 115.400 115.400 115.681 -0.281 RESID 126 (N): HA 5.030 5.030 4.616 0.414 RESID 126 (N): CA 54.300 54.300 55.418 -1.118 RESID 126 (N): CB 42.300 42.300 39.599 2.701 RESID 126 (N): H 7.710 7.710 8.064 -0.354 RESID 127 (I): N 117.300 117.300 119.371 -2.071 RESID 127 (I): HA 4.320 4.320 3.855 0.465 RESID 127 (I): CA 62.300 62.300 64.292 -1.992 RESID 127 (I): CB 39.300 39.300 38.374 0.926 RESID 127 (I): H 7.520 7.520 8.143 -0.623 N HA C CA CB H RESID 11 (T): -3.750 ----- ----- 0.105 0.095 -0.121 RESID 12 (L): -3.382 ----- ----- -0.094 -0.521 -0.137 RESID 13 (E): -3.157 -0.277 ----- 1.430 -0.588 -0.015 RESID 14 (A): -3.012 -0.070 ----- ----- -0.558 -0.030 RESID 15 (Q): -3.798 ----- ----- 0.311 ----- -0.168 RESID 16 (T): -1.361 ----- ----- 0.347 0.215 -0.002 RESID 17 (Q): -1.453 ----- ----- 0.102 -0.169 -0.084 RESID 18 (G): -3.341 ----- ----- 0.599 ----- -0.122 RESID 19 (P): ----- -0.074 ----- 0.844 -0.626 ----- RESID 20 (G): 1.402 ----- ----- 0.917 ----- 0.646 RESID 21 (S): -2.649 -0.077 ----- -1.637 0.262 -0.313 RESID 22 (M): 1.742 -0.008 ----- 1.180 -0.678 0.396 RESID 23 (I): 1.940 0.230 ----- -0.233 2.300 0.588 RESID 24 (E): 0.063 0.152 ----- 0.854 0.329 -0.221 RESID 25 (Q): 1.306 0.090 ----- 0.436 0.595 0.350 RESID 26 (I): 0.071 -0.103 ----- 0.136 0.935 -0.084 RESID 27 (G): 1.364 ----- ----- -0.735 ----- -0.088 RESID 28 (D): -1.197 -0.038 ----- 0.470 0.753 -0.525 RESID 29 (S): -2.755 0.103 ----- -0.727 -0.320 1.030 RESID 30 (E): -1.265 0.343 ----- -1.651 2.271 -0.558 RESID 31 (F): -0.636 -0.307 ----- 1.514 1.961 -0.857 RESID 32 (D): 0.696 0.776 ----- -0.713 0.480 0.953 RESID 33 (N): -2.312 -0.127 ----- -0.051 0.680 0.340 RESID 34 (K): -6.077 0.071 ----- -1.890 1.474 -0.562 RESID 35 (V): -4.357 0.517 ----- -2.011 1.714 -0.354 RESID 36 (T): -1.727 -0.231 ----- -0.206 0.307 -1.259 RESID 37 (S): -3.610 0.105 ----- 0.616 0.573 0.395 RESID 38 (C): -1.779 -0.247 ----- 1.309 0.717 -0.655 RESID 39 (N): -0.189 0.689 ----- -2.628 -0.251 -0.015 RESID 40 (D): 2.249 -0.245 ----- -0.485 0.001 -0.178 RESID 41 (N): -4.372 -0.106 ----- -0.373 -0.200 0.443 RESID 42 (I): 3.107 -0.017 ----- -0.599 0.208 0.112 RESID 43 (L): -2.420 ----- ----- 0.483 -0.021 -0.752 RESID 44 (I): 0.326 0.059 ----- -0.193 1.068 0.543 RESID 45 (L): 0.446 0.282 ----- 0.090 1.035 0.511 RESID 46 (V): -0.310 -0.423 ----- 0.476 -1.294 0.369 RESID 47 (D): 0.559 0.290 ----- 0.170 -3.700 0.641 RESID 48 (F): 0.917 ----- ----- ----- ----- 0.437 RESID 55 (P): ----- 0.192 ----- 0.222 1.383 ----- RESID 56 (C): -2.575 ----- ----- 5.545 8.685 0.256 RESID 57 (R): -0.491 ----- ----- 0.215 0.331 0.018 RESID 58 (S): -0.183 -0.000 ----- 0.273 -1.114 0.441 RESID 59 (L): -1.288 0.449 ----- -1.417 2.628 0.203 RESID 60 (E): -0.361 ----- ----- ----- ----- -0.934 RESID 61 (P): ----- 0.148 ----- -0.220 -0.284 ----- RESID 62 (Q): -3.732 0.187 ----- -1.313 -0.115 -1.032 RESID 63 (L): 0.712 -0.130 ----- 0.049 -0.209 -0.358 RESID 64 (E): -1.092 -0.169 ----- -0.449 0.247 -0.390 RESID 65 (K): -4.046 0.005 ----- -0.410 -0.341 -0.780 RESID 66 (L): 0.820 0.160 ----- 0.438 0.069 -0.559 RESID 67 (A): -2.026 -0.078 ----- -0.531 -0.250 0.098 RESID 68 (Q): -3.601 0.098 ----- -0.594 0.158 -0.715 RESID 69 (Q): 1.553 0.020 ----- -0.031 0.345 0.145 RESID 70 (Y): 2.388 0.251 ----- ----- 18.511 -0.269 RESID 71 (T): -3.636 -0.164 ----- 0.250 0.824 -1.036 RESID 72 (E): -2.036 0.158 ----- -0.390 0.255 -0.055 RESID 73 (N): 0.290 0.059 ----- 0.434 -0.911 -0.356 RESID 74 (V): -1.648 0.202 ----- -0.761 1.761 -0.087 RESID 75 (K): -1.188 -0.086 ----- -0.549 0.550 -0.250 RESID 76 (I): -3.153 -0.378 ----- 0.437 -0.787 0.343 RESID 77 (Y): -1.060 0.418 ----- -0.565 0.828 -0.189 RESID 80 (N): ----- 0.365 ----- ----- -2.273 ----- RESID 81 (I): ----- 0.945 ----- 0.396 ----- ----- RESID 82 (E): ----- 0.244 ----- -0.354 0.573 ----- RESID 83 (D): -3.709 ----- ----- -2.276 2.524 -1.809 RESID 84 (N): 1.280 0.016 ----- 0.963 2.341 -0.483 RESID 85 (Q): 2.990 0.543 ----- -1.437 2.320 1.579 RESID 86 (D): 4.606 0.124 ----- 1.553 -0.341 2.028 RESID 87 (V): 4.757 -0.057 ----- 0.342 -0.938 0.664 RESID 88 (A): 0.133 0.053 ----- -0.227 -0.488 1.237 RESID 89 (T): -1.784 0.120 ----- 0.151 0.013 0.421 RESID 90 (Q): 3.074 -0.155 ----- 0.901 -0.401 0.112 RESID 91 (Y): -4.458 0.162 ----- 0.276 -0.317 -0.398 RESID 92 (G): 2.004 ----- ----- 2.240 ----- -0.214 RESID 93 (V): 1.545 0.102 ----- -0.754 0.230 0.501 RESID 94 (S): 0.232 0.059 ----- -1.728 0.308 0.301 RESID 95 (A): -0.079 0.113 ----- -0.008 1.366 -0.242 RESID 96 (I): -8.411 ----- ----- ----- ----- -0.441 RESID 98 (T): ----- 0.073 ----- 1.371 2.034 ----- RESID 99 (I): -0.512 0.877 ----- -1.488 0.191 0.141 RESID 100 (L): -2.418 0.667 ----- -0.662 3.379 -0.214 RESID 101 (M): -3.803 1.363 ----- -0.922 0.139 -0.266 RESID 102 (F): 3.914 0.408 ----- -0.479 1.394 0.997 RESID 103 (K): -3.828 -0.588 ----- 1.871 1.357 -0.329 RESID 104 (N): 3.787 ----- ----- 0.100 -0.739 0.954 RESID 105 (G): 1.522 ----- ----- 0.799 ----- 1.138 RESID 106 (K): -1.050 0.134 ----- -0.545 0.168 -0.032 RESID 107 (K): 0.772 -0.623 ----- -0.984 -0.321 0.264 RESID 108 (L): 4.431 -0.176 ----- 3.059 -1.614 1.309 RESID 109 (S): -7.100 0.146 ----- -0.976 0.507 -1.141 RESID 110 (Q): -1.075 0.437 ----- -0.026 1.113 -0.121 RESID 111 (V): -5.558 0.098 ----- -0.141 2.293 0.011 RESID 112 (I): -0.031 ----- ----- 0.662 1.518 0.460 RESID 113 (G): -0.912 ----- ----- -0.371 ----- 0.185 RESID 114 (A): -2.672 0.041 ----- -1.656 0.294 0.017 RESID 115 (D): -4.529 -0.070 ----- -0.387 -1.295 -0.444 RESID 116 (I): -0.061 0.156 ----- -1.977 0.650 -0.187 RESID 117 (S): 2.666 0.091 ----- -0.436 -0.773 0.025 RESID 118 (K): 1.734 0.146 ----- -0.822 0.477 -0.357 RESID 119 (I): -1.029 -0.249 ----- 0.438 -0.239 -0.417 RESID 120 (I): -0.642 -0.117 ----- 1.403 0.356 -0.022 RESID 121 (S): -2.410 0.133 ----- -0.430 -0.329 -0.412 RESID 122 (E): -1.163 -0.023 ----- 0.757 -0.036 -0.066 RESID 123 (I): 0.927 -0.097 ----- 0.609 0.259 0.046 RESID 124 (N): -1.340 0.142 ----- 0.051 -0.112 -0.038 RESID 125 (N): -3.826 0.157 ----- -1.302 0.771 -0.411 RESID 126 (N): -0.281 0.414 ----- -1.118 2.701 -0.354 RESID 127 (I): -2.071 0.465 ----- -1.992 0.926 -0.623 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 102 Average Difference: 0.891 +/- 2.575 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 100 Average Difference: -0.107 +/- 0.326 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: 1.132 ppm Count: 103 Average Difference: 0.065 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 2.377 ppm Count: 97 Average Difference: -0.635 +/- 2.302 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 102 Average Difference: 0.014 +/- 0.598 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 110.017 -0.217 RESID 10 (G): CA 45.100 45.100 45.217 -0.117 RESID 10 (G): H 8.490 8.490 8.379 0.111 RESID 11 (T): N 113.600 113.600 118.585 -4.985 RESID 11 (T): CA 62.100 62.100 62.263 -0.163 RESID 11 (T): CB 69.900 69.900 69.686 0.214 RESID 11 (T): H 8.100 8.100 7.960 0.140 RESID 12 (L): N 124.000 124.000 127.656 -3.656 RESID 12 (L): CA 55.300 55.300 54.699 0.601 RESID 12 (L): CB 42.200 42.200 45.032 -2.832 RESID 12 (L): H 8.390 8.390 8.490 -0.100 RESID 13 (E): N 121.400 121.400 128.204 -6.804 RESID 13 (E): HA 4.220 4.220 4.318 -0.098 RESID 13 (E): CA 56.900 56.900 56.684 0.216 RESID 13 (E): CB 29.900 29.900 28.504 1.396 RESID 13 (E): H 8.440 8.440 8.975 -0.535 RESID 14 (A): N 124.200 124.200 126.804 -2.604 RESID 14 (A): HA 4.300 4.300 4.433 -0.133 RESID 14 (A): CB 19.100 19.100 20.194 -1.094 RESID 14 (A): H 8.290 8.290 8.096 0.194 RESID 15 (Q): N 119.000 119.000 122.275 -3.275 RESID 15 (Q): CA 55.800 55.800 54.253 1.547 RESID 15 (Q): H 8.380 8.380 8.187 0.193 RESID 16 (T): N 114.800 114.800 114.637 0.163 RESID 16 (T): CA 62.000 62.000 61.391 0.609 RESID 16 (T): CB 69.900 69.900 70.001 -0.101 RESID 16 (T): H 8.190 8.190 8.677 -0.487 RESID 17 (Q): N 122.300 122.300 119.329 2.971 RESID 17 (Q): CA 55.700 55.700 55.358 0.342 RESID 17 (Q): CB 29.200 29.200 31.360 -2.159 RESID 17 (Q): H 8.450 8.450 8.805 -0.355 RESID 18 (G): N 110.500 110.500 110.211 0.289 RESID 18 (G): CA 44.500 44.500 45.244 -0.744 RESID 18 (G): H 8.370 8.370 7.777 0.593 RESID 19 (P): HA 4.440 4.440 4.445 -0.005 RESID 19 (P): CA 63.400 63.400 63.342 0.058 RESID 19 (P): CB 32.100 32.100 32.642 -0.541 RESID 20 (G): N 109.800 109.800 108.070 1.730 RESID 20 (G): CA 45.000 45.000 45.744 -0.744 RESID 20 (G): H 8.620 8.620 8.125 0.495 RESID 21 (S): N 114.600 114.600 117.378 -2.778 RESID 21 (S): HA 4.510 4.510 4.281 0.229 RESID 21 (S): CA 57.400 57.400 60.870 -3.470 RESID 21 (S): CB 64.000 64.000 63.277 0.723 RESID 21 (S): H 8.100 8.100 8.501 -0.401 RESID 22 (M): N 124.500 124.500 117.430 7.070 RESID 22 (M): HA 4.470 4.470 4.541 -0.071 RESID 22 (M): CA 55.800 55.800 54.271 1.529 RESID 22 (M): CB 32.600 32.600 32.682 -0.082 RESID 22 (M): H 9.480 9.480 8.139 1.341 RESID 23 (I): N 122.400 122.400 119.387 3.013 RESID 23 (I): HA 4.020 4.020 4.538 -0.518 RESID 23 (I): CA 60.500 60.500 57.962 2.538 RESID 23 (I): CB 37.600 37.600 37.110 0.490 RESID 23 (I): H 8.510 8.510 7.301 1.209 RESID 24 (E): N 129.200 129.200 128.207 0.993 RESID 24 (E): HA 4.370 4.370 4.103 0.267 RESID 24 (E): CA 56.300 56.300 56.227 0.073 RESID 24 (E): CB 31.500 31.500 30.766 0.734 RESID 24 (E): H 8.180 8.180 8.564 -0.384 RESID 25 (Q): N 124.600 124.600 122.863 1.737 RESID 25 (Q): HA 5.120 5.120 4.916 0.204 RESID 25 (Q): CA 55.400 55.400 54.618 0.782 RESID 25 (Q): CB 30.500 30.500 31.101 -0.601 RESID 25 (Q): H 8.820 8.820 8.437 0.383 RESID 26 (I): N 118.700 118.700 120.071 -1.371 RESID 26 (I): HA 4.820 4.820 4.998 -0.178 RESID 26 (I): CA 59.400 59.400 58.882 0.518 RESID 26 (I): CB 42.900 42.900 42.305 0.595 RESID 26 (I): H 8.810 8.810 9.041 -0.231 RESID 27 (G): N 107.400 107.400 105.810 1.590 RESID 27 (G): CA 43.200 43.200 43.277 -0.077 RESID 27 (G): H 8.200 8.200 8.200 0.000 RESID 28 (D): N 119.000 119.000 119.913 -0.913 RESID 28 (D): HA 4.420 4.420 4.307 0.113 RESID 28 (D): CA 57.900 57.900 57.925 -0.025 RESID 28 (D): CB 42.200 42.200 41.349 0.851 RESID 28 (D): H 8.130 8.130 8.683 -0.553 RESID 29 (S): N 112.100 112.100 114.244 -2.144 RESID 29 (S): HA 4.320 4.320 4.216 0.104 RESID 29 (S): CA 60.800 60.800 61.157 -0.357 RESID 29 (S): CB 62.700 62.700 62.949 -0.249 RESID 29 (S): H 8.750 8.750 8.609 0.141 RESID 30 (E): N 119.000 119.000 120.134 -1.134 RESID 30 (E): HA 4.590 4.590 4.172 0.418 RESID 30 (E): CA 56.300 56.300 57.859 -1.559 RESID 30 (E): CB 31.700 31.700 29.459 2.241 RESID 30 (E): H 7.660 7.660 7.523 0.137 RESID 31 (F): N 121.100 121.100 120.989 0.111 RESID 31 (F): HA 3.580 3.580 3.813 -0.233 RESID 31 (F): CA 63.200 63.200 62.352 0.848 RESID 31 (F): CB 40.800 40.800 38.755 2.045 RESID 31 (F): H 7.510 7.510 7.774 -0.264 RESID 32 (D): N 118.500 118.500 116.986 1.514 RESID 32 (D): HA 4.650 4.650 3.945 0.705 RESID 32 (D): CA 56.700 56.700 57.886 -1.186 RESID 32 (D): CB 40.300 40.300 40.334 -0.034 RESID 32 (D): H 8.890 8.890 8.644 0.246 RESID 33 (N): N 117.100 117.100 118.882 -1.782 RESID 33 (N): HA 4.200 4.200 4.352 -0.152 RESID 33 (N): CA 56.100 56.100 55.707 0.393 RESID 33 (N): CB 39.100 39.100 38.057 1.043 RESID 33 (N): H 8.330 8.330 7.976 0.354 RESID 34 (K): N 112.900 112.900 118.888 -5.988 RESID 34 (K): HA 4.020 4.020 3.939 0.081 RESID 34 (K): CA 56.400 56.400 58.237 -1.837 RESID 34 (K): CB 33.100 33.100 31.669 1.431 RESID 34 (K): H 7.740 7.740 8.177 -0.437 RESID 35 (V): N 114.600 114.600 118.533 -3.933 RESID 35 (V): HA 4.060 4.060 3.398 0.662 RESID 35 (V): CA 63.800 63.800 66.105 -2.305 RESID 35 (V): CB 32.400 32.400 31.217 1.183 RESID 35 (V): H 7.690 7.690 7.904 -0.214 RESID 36 (T): N 110.000 110.000 112.657 -2.657 RESID 36 (T): HA 3.720 3.720 4.208 -0.488 RESID 36 (T): CA 65.300 65.300 62.463 2.837 RESID 36 (T): CB 68.200 68.200 68.331 -0.131 RESID 36 (T): H 7.030 7.030 7.901 -0.871 RESID 37 (S): N 113.600 113.600 117.850 -4.250 RESID 37 (S): HA 4.470 4.470 4.342 0.128 RESID 37 (S): CA 58.800 58.800 58.581 0.219 RESID 37 (S): CB 63.400 63.400 62.781 0.619 RESID 37 (S): H 8.350 8.350 7.950 0.400 RESID 38 (C): N 120.000 120.000 119.994 0.006 RESID 38 (C): HA 4.080 4.080 4.379 -0.299 RESID 38 (C): CA 59.800 59.800 57.937 1.863 RESID 38 (C): CB 27.900 27.900 28.376 -0.476 RESID 38 (C): H 6.810 6.810 7.388 -0.578 RESID 39 (N): N 124.300 124.300 120.823 3.477 RESID 39 (N): HA 5.110 5.110 4.599 0.511 RESID 39 (N): CA 52.500 52.500 55.038 -2.538 RESID 39 (N): CB 38.600 38.600 38.685 -0.085 RESID 39 (N): H 8.750 8.750 8.620 0.130 RESID 40 (D): N 119.000 119.000 116.561 2.439 RESID 40 (D): HA 4.590 4.590 4.859 -0.269 RESID 40 (D): CA 53.400 53.400 53.593 -0.193 RESID 40 (D): CB 42.100 42.100 42.258 -0.158 RESID 40 (D): H 7.720 7.720 7.745 -0.025 RESID 41 (N): N 115.300 115.300 117.356 -2.056 RESID 41 (N): HA 4.180 4.180 4.394 -0.214 RESID 41 (N): CA 54.400 54.400 54.321 0.079 RESID 41 (N): CB 37.900 37.900 38.592 -0.692 RESID 41 (N): H 9.750 9.750 8.479 1.271 RESID 42 (I): N 120.800 120.800 119.055 1.745 RESID 42 (I): HA 4.020 4.020 4.208 -0.188 RESID 42 (I): CA 59.500 59.500 60.422 -0.922 RESID 42 (I): CB 37.500 37.500 36.369 1.131 RESID 42 (I): H 7.860 7.860 7.662 0.198 RESID 43 (L): N 128.500 128.500 131.402 -2.902 RESID 43 (L): CA 54.600 54.600 54.125 0.475 RESID 43 (L): CB 42.500 42.500 42.491 0.009 RESID 43 (L): H 8.140 8.140 9.087 -0.947 RESID 44 (I): N 128.800 128.800 128.718 0.082 RESID 44 (I): HA 5.050 5.050 5.206 -0.156 RESID 44 (I): CA 60.000 60.000 60.282 -0.282 RESID 44 (I): CB 40.100 40.100 39.005 1.095 RESID 44 (I): H 9.650 9.650 9.158 0.492 RESID 45 (L): N 129.500 129.500 129.355 0.145 RESID 45 (L): HA 5.280 5.280 5.283 -0.003 RESID 45 (L): CA 54.100 54.100 53.764 0.336 RESID 45 (L): CB 45.000 45.000 44.201 0.799 RESID 45 (L): H 9.390 9.390 9.062 0.328 RESID 46 (V): N 120.100 120.100 121.083 -0.983 RESID 46 (V): HA 4.600 4.600 4.694 -0.094 RESID 46 (V): CA 61.300 61.300 60.935 0.365 RESID 46 (V): CB 33.600 33.600 33.083 0.517 RESID 46 (V): H 9.450 9.450 8.914 0.536 RESID 47 (D): N 125.600 125.600 129.164 -3.564 RESID 47 (D): HA 5.170 5.170 5.215 -0.045 RESID 47 (D): CA 52.000 52.000 53.928 -1.928 RESID 47 (D): CB 38.600 38.600 39.917 -1.317 RESID 47 (D): H 9.280 9.280 8.587 0.693 RESID 48 (F): N 118.100 118.100 124.303 -6.203 RESID 48 (F): H 8.750 8.750 8.968 -0.218 RESID 55 (P): HA 4.500 4.500 4.267 0.233 RESID 55 (P): CA 64.800 64.800 64.742 0.058 RESID 55 (P): CB 32.300 32.300 31.284 1.016 RESID 56 (C): N 110.000 110.000 116.266 -6.266 RESID 56 (C): CA 64.600 64.600 62.797 1.803 RESID 56 (C): CB 34.700 34.700 26.177 8.523 RESID 56 (C): H 8.250 8.250 7.882 0.368 RESID 57 (R): N 120.300 120.300 118.484 1.816 RESID 57 (R): CA 58.900 58.900 58.191 0.709 RESID 57 (R): CB 29.600 29.600 29.071 0.529 RESID 57 (R): H 7.990 7.990 7.700 0.290 RESID 58 (S): N 113.600 113.600 114.042 -0.442 RESID 58 (S): HA 4.330 4.330 4.380 -0.050 RESID 58 (S): CA 60.700 60.700 60.208 0.492 RESID 58 (S): CB 62.800 62.800 63.633 -0.833 RESID 58 (S): H 8.000 8.000 7.321 0.679 RESID 59 (L): N 120.600 120.600 122.790 -2.190 RESID 59 (L): HA 4.400 4.400 3.937 0.463 RESID 59 (L): CA 56.100 56.100 58.099 -2.000 RESID 59 (L): CB 43.300 43.300 41.152 2.148 RESID 59 (L): H 7.510 7.510 8.417 -0.907 RESID 60 (E): N 118.700 118.700 118.743 -0.043 RESID 60 (E): H 7.340 7.340 8.461 -1.121 RESID 61 (P): HA 4.410 4.410 4.264 0.146 RESID 61 (P): CA 65.600 65.600 65.715 -0.115 RESID 61 (P): CB 30.900 30.900 31.276 -0.376 RESID 62 (Q): N 115.100 115.100 118.830 -3.730 RESID 62 (Q): HA 4.200 4.200 4.023 0.177 RESID 62 (Q): CA 58.100 58.100 59.440 -1.339 RESID 62 (Q): CB 28.500 28.500 28.535 -0.035 RESID 62 (Q): H 7.120 7.120 8.161 -1.041 RESID 63 (L): N 120.000 120.000 120.301 -0.301 RESID 63 (L): HA 3.990 3.990 3.992 -0.002 RESID 63 (L): CA 57.400 57.400 57.929 -0.529 RESID 63 (L): CB 41.400 41.400 41.716 -0.316 RESID 63 (L): H 8.150 8.150 8.714 -0.564 RESID 64 (E): N 119.000 119.000 119.360 -0.360 RESID 64 (E): HA 3.840 3.840 3.934 -0.094 RESID 64 (E): CA 59.600 59.600 59.673 -0.073 RESID 64 (E): CB 29.400 29.400 29.326 0.074 RESID 64 (E): H 8.280 8.280 8.309 -0.029 RESID 65 (K): N 117.000 117.000 121.228 -4.228 RESID 65 (K): HA 4.080 4.080 4.222 -0.142 RESID 65 (K): CA 59.100 59.100 58.920 0.180 RESID 65 (K): CB 32.000 32.000 32.039 -0.039 RESID 65 (K): H 7.170 7.170 8.097 -0.927 RESID 66 (L): N 119.700 119.700 118.649 1.051 RESID 66 (L): HA 4.210 4.210 4.165 0.045 RESID 66 (L): CA 57.900 57.900 58.031 -0.131 RESID 66 (L): CB 41.700 41.700 41.717 -0.017 RESID 66 (L): H 7.650 7.650 8.178 -0.528 RESID 67 (A): N 120.800 120.800 121.023 -0.223 RESID 67 (A): HA 3.860 3.860 4.023 -0.163 RESID 67 (A): CA 54.700 54.700 54.810 -0.111 RESID 67 (A): CB 18.100 18.100 18.369 -0.269 RESID 67 (A): H 8.470 8.470 8.394 0.076 RESID 68 (Q): N 113.200 113.200 117.179 -3.979 RESID 68 (Q): HA 4.060 4.060 4.032 0.028 RESID 68 (Q): CA 57.700 57.700 58.437 -0.737 RESID 68 (Q): CB 28.900 28.900 28.829 0.071 RESID 68 (Q): H 7.370 7.370 7.920 -0.550 RESID 69 (Q): N 119.500 119.500 119.965 -0.465 RESID 69 (Q): HA 4.030 4.030 4.043 -0.013 RESID 69 (Q): CA 57.900 57.900 58.186 -0.286 RESID 69 (Q): CB 29.000 29.000 28.949 0.051 RESID 69 (Q): H 7.960 7.960 8.058 -0.098 RESID 70 (Y): N 117.200 117.200 116.517 0.683 RESID 70 (Y): HA 4.990 4.990 4.748 0.242 RESID 70 (Y): CB 57.200 57.200 38.340 18.860 RESID 70 (Y): H 7.970 7.970 8.273 -0.303 RESID 71 (T): N 112.100 112.100 115.418 -3.318 RESID 71 (T): HA 4.190 4.190 4.214 -0.024 RESID 71 (T): CA 64.800 64.800 65.745 -0.945 RESID 71 (T): CB 69.300 69.300 68.542 0.758 RESID 71 (T): H 7.100 7.100 7.401 -0.301 RESID 72 (E): N 117.400 117.400 118.393 -0.993 RESID 72 (E): HA 4.300 4.300 4.213 0.087 RESID 72 (E): CA 58.200 58.200 58.168 0.032 RESID 72 (E): CB 30.200 30.200 29.558 0.642 RESID 72 (E): H 8.620 8.620 8.724 -0.104 RESID 73 (N): N 113.100 113.100 115.091 -1.991 RESID 73 (N): HA 5.000 5.000 4.962 0.038 RESID 73 (N): CA 54.100 54.100 52.878 1.222 RESID 73 (N): CB 41.300 41.300 42.088 -0.788 RESID 73 (N): H 8.030 8.030 8.378 -0.348 RESID 74 (V): N 119.300 119.300 120.185 -0.885 RESID 74 (V): HA 5.550 5.550 5.039 0.511 RESID 74 (V): CA 60.000 60.000 61.204 -1.204 RESID 74 (V): CB 35.900 35.900 35.071 0.829 RESID 74 (V): H 7.920 7.920 8.347 -0.427 RESID 75 (K): N 127.500 127.500 124.931 2.569 RESID 75 (K): HA 4.560 4.560 4.782 -0.222 RESID 75 (K): CA 54.200 54.200 54.167 0.033 RESID 75 (K): CB 36.400 36.400 36.928 -0.528 RESID 75 (K): H 8.690 8.690 8.913 -0.223 RESID 76 (I): N 123.000 123.000 122.386 0.614 RESID 76 (I): HA 4.600 4.600 5.003 -0.403 RESID 76 (I): CA 60.500 60.500 59.693 0.807 RESID 76 (I): CB 38.600 38.600 40.710 -2.110 RESID 76 (I): H 8.760 8.760 8.682 0.078 RESID 77 (Y): N 124.500 124.500 123.605 0.895 RESID 77 (Y): HA 5.680 5.680 4.992 0.688 RESID 77 (Y): CA 55.700 55.700 56.077 -0.377 RESID 77 (Y): CB 43.700 43.700 42.644 1.056 RESID 77 (Y): H 9.060 9.060 9.094 -0.034 RESID 80 (N): HA 4.890 4.890 4.224 0.666 RESID 80 (N): CB 36.900 36.900 39.966 -3.066 RESID 81 (I): HA 4.980 4.980 4.265 0.715 RESID 81 (I): CA 62.600 62.600 61.638 0.962 RESID 82 (E): HA 4.220 4.220 4.330 -0.110 RESID 82 (E): CA 58.900 58.900 60.240 -1.340 RESID 82 (E): CB 29.700 29.700 29.768 -0.068 RESID 83 (D): N 113.800 113.800 113.466 0.334 RESID 83 (D): CA 53.800 53.800 55.072 -1.272 RESID 83 (D): CB 42.900 42.900 39.601 3.299 RESID 83 (D): H 6.780 6.780 8.644 -1.864 RESID 84 (N): N 118.400 118.400 117.795 0.605 RESID 84 (N): HA 5.030 5.030 4.935 0.095 RESID 84 (N): CA 53.800 53.800 52.965 0.835 RESID 84 (N): CB 41.700 41.700 39.295 2.405 RESID 84 (N): H 7.590 7.590 7.990 -0.400 RESID 85 (Q): N 122.200 122.200 120.027 2.173 RESID 85 (Q): HA 4.730 4.730 4.379 0.351 RESID 85 (Q): CA 56.300 56.300 58.062 -1.762 RESID 85 (Q): CB 30.800 30.800 29.147 1.653 RESID 85 (Q): H 9.040 9.040 7.650 1.390 RESID 86 (D): N 126.100 126.100 122.128 3.972 RESID 86 (D): HA 4.410 4.410 4.276 0.134 RESID 86 (D): CA 58.800 58.800 57.893 0.907 RESID 86 (D): CB 40.200 40.200 40.386 -0.186 RESID 86 (D): H 10.270 10.270 8.215 2.055 RESID 87 (V): N 123.900 123.900 119.446 4.454 RESID 87 (V): HA 3.500 3.500 3.720 -0.220 RESID 87 (V): CA 66.700 66.700 65.695 1.005 RESID 87 (V): CB 30.600 30.600 31.643 -1.043 RESID 87 (V): H 8.130 8.130 8.367 -0.237 RESID 88 (A): N 121.700 121.700 121.474 0.226 RESID 88 (A): HA 3.520 3.520 3.724 -0.204 RESID 88 (A): CA 55.000 55.000 55.300 -0.300 RESID 88 (A): CB 17.400 17.400 18.044 -0.644 RESID 88 (A): H 9.240 9.240 7.979 1.261 RESID 89 (T): N 113.300 113.300 115.313 -2.013 RESID 89 (T): HA 3.960 3.960 3.878 0.082 RESID 89 (T): CA 66.500 66.500 65.999 0.501 RESID 89 (T): CB 68.600 68.600 68.681 -0.081 RESID 89 (T): H 8.010 8.010 8.012 -0.002 RESID 90 (Q): N 123.700 123.700 120.707 2.993 RESID 90 (Q): HA 3.850 3.850 4.008 -0.158 RESID 90 (Q): CA 59.000 59.000 58.319 0.681 RESID 90 (Q): CB 28.100 28.100 28.649 -0.549 RESID 90 (Q): H 8.210 8.210 7.997 0.213 RESID 91 (Y): N 112.700 112.700 115.771 -3.071 RESID 91 (Y): HA 4.440 4.440 4.089 0.351 RESID 91 (Y): CA 59.100 59.100 58.449 0.651 RESID 91 (Y): CB 38.600 38.600 39.036 -0.437 RESID 91 (Y): H 7.780 7.780 7.937 -0.157 RESID 92 (G): N 110.000 110.000 107.255 2.745 RESID 92 (G): CA 47.200 47.200 44.746 2.454 RESID 92 (G): H 7.660 7.660 7.865 -0.205 RESID 93 (V): N 121.400 121.400 121.079 0.321 RESID 93 (V): HA 3.880 3.880 4.076 -0.196 RESID 93 (V): CA 63.000 63.000 62.332 0.668 RESID 93 (V): CB 30.600 30.600 31.742 -1.143 RESID 93 (V): H 8.570 8.570 8.037 0.533 RESID 94 (S): N 122.700 122.700 123.886 -1.186 RESID 94 (S): HA 4.510 4.510 4.724 -0.214 RESID 94 (S): CA 57.700 57.700 57.683 0.017 RESID 94 (S): CB 64.300 64.300 63.366 0.934 RESID 94 (S): H 8.460 8.460 8.867 -0.407 RESID 95 (A): N 125.000 125.000 122.011 2.989 RESID 95 (A): HA 4.650 4.650 4.653 -0.003 RESID 95 (A): CA 51.500 51.500 51.537 -0.037 RESID 95 (A): CB 21.300 21.300 21.450 -0.150 RESID 95 (A): H 7.870 7.870 7.434 0.436 RESID 96 (I): N 113.200 113.200 120.528 -7.328 RESID 96 (I): H 8.420 8.420 8.726 -0.306 RESID 98 (T): HA 5.180 5.180 4.938 0.242 RESID 98 (T): CA 63.600 63.600 62.409 1.191 RESID 98 (T): CB 73.400 73.400 71.018 2.382 RESID 99 (I): N 126.500 126.500 128.913 -2.413 RESID 99 (I): HA 5.600 5.600 5.036 0.564 RESID 99 (I): CA 58.500 58.500 59.793 -1.293 RESID 99 (I): CB 40.100 40.100 38.869 1.231 RESID 99 (I): H 9.300 9.300 9.268 0.032 RESID 100 (L): N 125.700 125.700 128.544 -2.844 RESID 100 (L): HA 5.140 5.140 4.551 0.589 RESID 100 (L): CA 53.200 53.200 54.460 -1.260 RESID 100 (L): CB 46.000 46.000 43.198 2.802 RESID 100 (L): H 9.100 9.100 8.918 0.182 RESID 101 (M): N 117.800 117.800 121.305 -3.505 RESID 101 (M): HA 5.870 5.870 4.897 0.973 RESID 101 (M): CA 54.500 54.500 54.748 -0.248 RESID 101 (M): CB 34.200 34.200 34.737 -0.537 RESID 101 (M): H 8.110 8.110 8.351 -0.241 RESID 102 (F): N 123.300 123.300 118.236 5.064 RESID 102 (F): HA 5.580 5.580 5.055 0.525 RESID 102 (F): CA 56.100 56.100 56.837 -0.737 RESID 102 (F): CB 45.000 45.000 43.824 1.176 RESID 102 (F): H 9.970 9.970 8.905 1.065 RESID 103 (K): N 117.000 117.000 122.071 -5.071 RESID 103 (K): HA 4.590 4.590 4.984 -0.394 RESID 103 (K): CA 57.600 57.600 55.313 2.287 RESID 103 (K): CB 36.900 36.900 34.160 2.740 RESID 103 (K): H 8.640 8.640 8.871 -0.231 RESID 104 (N): N 130.400 130.400 126.045 4.355 RESID 104 (N): CA 54.300 54.300 54.068 0.232 RESID 104 (N): CB 37.100 37.100 37.633 -0.533 RESID 104 (N): H 10.180 10.180 9.427 0.753 RESID 105 (G): N 103.900 103.900 102.749 1.151 RESID 105 (G): CA 46.100 46.100 44.978 1.122 RESID 105 (G): H 9.840 9.840 8.630 1.210 RESID 106 (K): N 120.300 120.300 121.903 -1.603 RESID 106 (K): HA 4.730 4.730 4.411 0.319 RESID 106 (K): CA 54.500 54.500 56.140 -1.640 RESID 106 (K): CB 34.400 34.400 33.428 0.972 RESID 106 (K): H 7.840 7.840 7.867 -0.027 RESID 107 (K): N 124.800 124.800 122.744 2.056 RESID 107 (K): HA 3.620 3.620 4.517 -0.897 RESID 107 (K): CA 56.600 56.600 57.079 -0.479 RESID 107 (K): CB 31.600 31.600 32.400 -0.800 RESID 107 (K): H 8.870 8.870 8.528 0.342 RESID 108 (L): N 128.900 128.900 122.345 6.555 RESID 108 (L): HA 4.440 4.440 4.703 -0.263 RESID 108 (L): CA 55.300 55.300 54.143 1.157 RESID 108 (L): CB 44.200 44.200 46.462 -2.262 RESID 108 (L): H 9.300 9.300 8.391 0.909 RESID 109 (S): N 109.000 109.000 115.137 -6.137 RESID 109 (S): HA 4.550 4.550 4.441 0.109 RESID 109 (S): CA 57.200 57.200 59.091 -1.891 RESID 109 (S): CB 64.500 64.500 63.982 0.518 RESID 109 (S): H 7.260 7.260 8.409 -1.149 RESID 110 (Q): N 120.300 120.300 121.422 -1.122 RESID 110 (Q): HA 5.220 5.220 5.078 0.142 RESID 110 (Q): CA 54.500 54.500 54.507 -0.007 RESID 110 (Q): CB 31.900 31.900 31.928 -0.028 RESID 110 (Q): H 8.250 8.250 8.654 -0.404 RESID 111 (V): N 124.000 124.000 129.043 -5.043 RESID 111 (V): HA 4.340 4.340 4.231 0.109 RESID 111 (V): CA 61.800 61.800 61.871 -0.071 RESID 111 (V): CB 34.700 34.700 32.589 2.111 RESID 111 (V): H 9.260 9.260 9.187 0.073 RESID 112 (I): N 129.700 129.700 129.229 0.471 RESID 112 (I): CA 61.300 61.300 60.312 0.988 RESID 112 (I): CB 38.900 38.900 37.475 1.425 RESID 112 (I): H 8.990 8.990 8.496 0.494 RESID 113 (G): N 115.300 115.300 116.068 -0.768 RESID 113 (G): CA 43.800 43.800 44.757 -0.957 RESID 113 (G): H 8.420 8.420 8.565 -0.145 RESID 114 (A): N 120.400 120.400 124.445 -4.045 RESID 114 (A): HA 4.380 4.380 4.323 0.057 RESID 114 (A): CA 50.600 50.600 51.529 -0.929 RESID 114 (A): CB 18.600 18.600 18.199 0.401 RESID 114 (A): H 8.400 8.400 8.419 -0.019 RESID 115 (D): N 120.700 120.700 126.241 -5.541 RESID 115 (D): HA 4.770 4.770 4.799 -0.029 RESID 115 (D): CA 52.500 52.500 53.150 -0.650 RESID 115 (D): CB 40.700 40.700 42.402 -1.702 RESID 115 (D): H 7.600 7.600 7.883 -0.283 RESID 116 (I): N 125.900 125.900 125.299 0.601 RESID 116 (I): HA 4.020 4.020 3.852 0.168 RESID 116 (I): CA 60.900 60.900 63.228 -2.328 RESID 116 (I): CB 38.500 38.500 37.914 0.586 RESID 116 (I): H 8.560 8.560 8.585 -0.025 RESID 117 (S): N 117.900 117.900 115.587 2.313 RESID 117 (S): HA 4.190 4.190 4.087 0.103 RESID 117 (S): CA 61.800 61.800 62.328 -0.528 RESID 117 (S): CB 62.000 62.000 62.867 -0.867 RESID 117 (S): H 8.330 8.330 8.072 0.258 RESID 118 (K): N 123.300 123.300 121.912 1.388 RESID 118 (K): HA 4.220 4.220 4.099 0.121 RESID 118 (K): CA 57.900 57.900 58.404 -0.504 RESID 118 (K): CB 32.400 32.400 31.923 0.477 RESID 118 (K): H 7.500 7.500 8.255 -0.755 RESID 119 (I): N 119.000 119.000 121.000 -2.000 RESID 119 (I): HA 3.440 3.440 3.660 -0.220 RESID 119 (I): CA 66.300 66.300 65.856 0.444 RESID 119 (I): CB 37.800 37.800 38.040 -0.240 RESID 119 (I): H 7.620 7.620 8.078 -0.458 RESID 120 (I): N 118.800 118.800 119.282 -0.482 RESID 120 (I): HA 3.440 3.440 3.490 -0.050 RESID 120 (I): CA 66.300 66.300 64.589 1.711 RESID 120 (I): CB 38.300 38.300 37.730 0.570 RESID 120 (I): H 8.400 8.400 8.302 0.098 RESID 121 (S): N 113.900 113.900 116.210 -2.310 RESID 121 (S): HA 4.190 4.190 3.965 0.225 RESID 121 (S): CA 62.100 62.100 62.092 0.008 RESID 121 (S): CB 62.500 62.500 62.827 -0.327 RESID 121 (S): H 7.930 7.930 8.134 -0.204 RESID 122 (E): N 119.400 119.400 120.757 -1.357 RESID 122 (E): HA 4.150 4.150 4.037 0.113 RESID 122 (E): CA 58.600 58.600 58.863 -0.263 RESID 122 (E): CB 29.100 29.100 29.337 -0.237 RESID 122 (E): H 8.000 8.000 7.981 0.019 RESID 123 (I): N 121.600 121.600 119.743 1.857 RESID 123 (I): HA 3.380 3.380 3.496 -0.116 RESID 123 (I): CA 66.100 66.100 65.886 0.214 RESID 123 (I): CB 37.800 37.800 37.477 0.323 RESID 123 (I): H 8.350 8.350 8.142 0.208 RESID 124 (N): N 116.000 116.000 117.233 -1.233 RESID 124 (N): HA 4.330 4.330 4.303 0.027 RESID 124 (N): CA 56.000 56.000 55.876 0.124 RESID 124 (N): CB 37.700 37.700 37.832 -0.132 RESID 124 (N): H 8.240 8.240 8.326 -0.086 RESID 125 (N): N 115.400 115.400 119.087 -3.687 RESID 125 (N): HA 4.640 4.640 4.463 0.177 RESID 125 (N): CA 54.400 54.400 55.708 -1.308 RESID 125 (N): CB 39.200 39.200 38.540 0.660 RESID 125 (N): H 7.950 7.950 8.195 -0.245 RESID 126 (N): N 115.400 115.400 116.347 -0.947 RESID 126 (N): HA 5.030 5.030 4.733 0.297 RESID 126 (N): CA 54.300 54.300 55.357 -1.057 RESID 126 (N): CB 42.300 42.300 40.108 2.192 RESID 126 (N): H 7.710 7.710 7.970 -0.260 RESID 127 (I): N 117.300 117.300 120.063 -2.763 RESID 127 (I): HA 4.320 4.320 3.882 0.438 RESID 127 (I): CA 62.300 62.300 64.239 -1.938 RESID 127 (I): CB 39.300 39.300 38.350 0.950 RESID 127 (I): H 7.520 7.520 8.202 -0.682 N HA C CA CB H RESID 11 (T): -4.985 ----- ----- -0.163 0.214 0.140 RESID 12 (L): -3.656 ----- ----- 0.601 -2.832 -0.100 RESID 13 (E): -6.804 -0.098 ----- 0.216 1.396 -0.535 RESID 14 (A): -2.604 -0.133 ----- ----- -1.094 0.194 RESID 15 (Q): -3.275 ----- ----- 1.547 ----- 0.193 RESID 16 (T): 0.163 ----- ----- 0.609 -0.101 -0.487 RESID 17 (Q): 2.971 ----- ----- 0.342 -2.159 -0.355 RESID 18 (G): 0.289 ----- ----- -0.744 ----- 0.593 RESID 19 (P): ----- -0.005 ----- 0.058 -0.541 ----- RESID 20 (G): 1.730 ----- ----- -0.744 ----- 0.495 RESID 21 (S): -2.778 0.229 ----- -3.470 0.723 -0.401 RESID 22 (M): 7.070 -0.071 ----- 1.529 -0.082 1.341 RESID 23 (I): 3.013 -0.518 ----- 2.538 0.490 1.209 RESID 24 (E): 0.993 0.267 ----- 0.073 0.734 -0.384 RESID 25 (Q): 1.737 0.204 ----- 0.782 -0.601 0.383 RESID 26 (I): -1.371 -0.178 ----- 0.518 0.595 -0.231 RESID 27 (G): 1.590 ----- ----- -0.077 ----- 0.000 RESID 28 (D): -0.913 0.113 ----- -0.025 0.851 -0.553 RESID 29 (S): -2.144 0.104 ----- -0.357 -0.249 0.141 RESID 30 (E): -1.134 0.418 ----- -1.559 2.241 0.137 RESID 31 (F): 0.111 -0.233 ----- 0.848 2.045 -0.264 RESID 32 (D): 1.514 0.705 ----- -1.186 -0.034 0.246 RESID 33 (N): -1.782 -0.152 ----- 0.393 1.043 0.354 RESID 34 (K): -5.988 0.081 ----- -1.837 1.431 -0.437 RESID 35 (V): -3.933 0.662 ----- -2.305 1.183 -0.214 RESID 36 (T): -2.657 -0.488 ----- 2.837 -0.131 -0.871 RESID 37 (S): -4.250 0.128 ----- 0.219 0.619 0.400 RESID 38 (C): 0.006 -0.299 ----- 1.863 -0.476 -0.578 RESID 39 (N): 3.477 0.511 ----- -2.538 -0.085 0.130 RESID 40 (D): 2.439 -0.269 ----- -0.193 -0.158 -0.025 RESID 41 (N): -2.056 -0.214 ----- 0.079 -0.692 1.271 RESID 42 (I): 1.745 -0.188 ----- -0.922 1.131 0.198 RESID 43 (L): -2.902 ----- ----- 0.475 0.009 -0.947 RESID 44 (I): 0.082 -0.156 ----- -0.282 1.095 0.492 RESID 45 (L): 0.145 -0.003 ----- 0.336 0.799 0.328 RESID 46 (V): -0.983 -0.094 ----- 0.365 0.517 0.536 RESID 47 (D): -3.564 -0.045 ----- -1.928 -1.317 0.693 RESID 48 (F): -6.203 ----- ----- ----- ----- -0.218 RESID 55 (P): ----- 0.233 ----- 0.058 1.016 ----- RESID 56 (C): -6.266 ----- ----- 1.803 8.523 0.368 RESID 57 (R): 1.816 ----- ----- 0.709 0.529 0.290 RESID 58 (S): -0.442 -0.050 ----- 0.492 -0.833 0.679 RESID 59 (L): -2.190 0.463 ----- -2.000 2.148 -0.907 RESID 60 (E): -0.043 ----- ----- ----- ----- -1.121 RESID 61 (P): ----- 0.146 ----- -0.115 -0.376 ----- RESID 62 (Q): -3.730 0.177 ----- -1.339 -0.035 -1.041 RESID 63 (L): -0.301 -0.002 ----- -0.529 -0.316 -0.564 RESID 64 (E): -0.360 -0.094 ----- -0.073 0.074 -0.029 RESID 65 (K): -4.228 -0.142 ----- 0.180 -0.039 -0.927 RESID 66 (L): 1.051 0.045 ----- -0.131 -0.017 -0.528 RESID 67 (A): -0.223 -0.163 ----- -0.111 -0.269 0.076 RESID 68 (Q): -3.979 0.028 ----- -0.737 0.071 -0.550 RESID 69 (Q): -0.465 -0.013 ----- -0.286 0.051 -0.098 RESID 70 (Y): 0.683 0.242 ----- ----- 18.860 -0.303 RESID 71 (T): -3.318 -0.024 ----- -0.945 0.758 -0.301 RESID 72 (E): -0.993 0.087 ----- 0.032 0.642 -0.104 RESID 73 (N): -1.991 0.038 ----- 1.222 -0.788 -0.348 RESID 74 (V): -0.885 0.511 ----- -1.204 0.829 -0.427 RESID 75 (K): 2.569 -0.222 ----- 0.033 -0.528 -0.223 RESID 76 (I): 0.614 -0.403 ----- 0.807 -2.110 0.078 RESID 77 (Y): 0.895 0.688 ----- -0.377 1.056 -0.034 RESID 80 (N): ----- 0.666 ----- ----- -3.066 ----- RESID 81 (I): ----- 0.715 ----- 0.962 ----- ----- RESID 82 (E): ----- -0.110 ----- -1.340 -0.068 ----- RESID 83 (D): 0.334 ----- ----- -1.272 3.299 -1.864 RESID 84 (N): 0.605 0.095 ----- 0.835 2.405 -0.400 RESID 85 (Q): 2.173 0.351 ----- -1.762 1.653 1.390 RESID 86 (D): 3.972 0.134 ----- 0.907 -0.186 2.055 RESID 87 (V): 4.454 -0.220 ----- 1.005 -1.043 -0.237 RESID 88 (A): 0.226 -0.204 ----- -0.300 -0.644 1.261 RESID 89 (T): -2.013 0.082 ----- 0.501 -0.081 -0.002 RESID 90 (Q): 2.993 -0.158 ----- 0.681 -0.549 0.213 RESID 91 (Y): -3.071 0.351 ----- 0.651 -0.437 -0.157 RESID 92 (G): 2.745 ----- ----- 2.454 ----- -0.205 RESID 93 (V): 0.321 -0.196 ----- 0.668 -1.143 0.533 RESID 94 (S): -1.186 -0.214 ----- 0.017 0.934 -0.407 RESID 95 (A): 2.989 -0.003 ----- -0.037 -0.150 0.436 RESID 96 (I): -7.328 ----- ----- ----- ----- -0.306 RESID 98 (T): ----- 0.242 ----- 1.191 2.382 ----- RESID 99 (I): -2.413 0.564 ----- -1.293 1.231 0.032 RESID 100 (L): -2.844 0.589 ----- -1.260 2.802 0.182 RESID 101 (M): -3.505 0.973 ----- -0.248 -0.537 -0.241 RESID 102 (F): 5.064 0.525 ----- -0.737 1.176 1.065 RESID 103 (K): -5.071 -0.394 ----- 2.287 2.740 -0.231 RESID 104 (N): 4.355 ----- ----- 0.232 -0.533 0.753 RESID 105 (G): 1.151 ----- ----- 1.122 ----- 1.210 RESID 106 (K): -1.603 0.319 ----- -1.640 0.972 -0.027 RESID 107 (K): 2.056 -0.897 ----- -0.479 -0.800 0.342 RESID 108 (L): 6.555 -0.263 ----- 1.157 -2.262 0.909 RESID 109 (S): -6.137 0.109 ----- -1.891 0.518 -1.149 RESID 110 (Q): -1.122 0.142 ----- -0.007 -0.028 -0.404 RESID 111 (V): -5.043 0.109 ----- -0.071 2.111 0.073 RESID 112 (I): 0.471 ----- ----- 0.988 1.425 0.494 RESID 113 (G): -0.768 ----- ----- -0.957 ----- -0.145 RESID 114 (A): -4.045 0.057 ----- -0.929 0.401 -0.019 RESID 115 (D): -5.541 -0.029 ----- -0.650 -1.702 -0.283 RESID 116 (I): 0.601 0.168 ----- -2.328 0.586 -0.025 RESID 117 (S): 2.313 0.103 ----- -0.528 -0.867 0.258 RESID 118 (K): 1.388 0.121 ----- -0.504 0.477 -0.755 RESID 119 (I): -2.000 -0.220 ----- 0.444 -0.240 -0.458 RESID 120 (I): -0.482 -0.050 ----- 1.711 0.570 0.098 RESID 121 (S): -2.310 0.225 ----- 0.008 -0.327 -0.204 RESID 122 (E): -1.357 0.113 ----- -0.263 -0.237 0.019 RESID 123 (I): 1.857 -0.116 ----- 0.214 0.323 0.208 RESID 124 (N): -1.233 0.027 ----- 0.124 -0.132 -0.086 RESID 125 (N): -3.687 0.177 ----- -1.308 0.660 -0.245 RESID 126 (N): -0.947 0.297 ----- -1.057 2.192 -0.260 RESID 127 (I): -2.763 0.438 ----- -1.938 0.950 -0.682 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 102 Average Difference: 0.753 +/- 2.933 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 100 Average Difference: -0.099 +/- 0.323 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: 1.143 ppm Count: 103 Average Difference: 0.091 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 2.413 ppm Count: 97 Average Difference: -0.521 +/- 2.368 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 102 Average Difference: 0.003 +/- 0.606 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 110.592 -0.792 RESID 10 (G): CA 45.100 45.100 45.202 -0.102 RESID 10 (G): H 8.490 8.490 8.501 -0.011 RESID 11 (T): N 113.600 113.600 115.689 -2.089 RESID 11 (T): CA 62.100 62.100 61.817 0.283 RESID 11 (T): CB 69.900 69.900 69.514 0.385 RESID 11 (T): H 8.100 8.100 7.871 0.229 RESID 12 (L): N 124.000 124.000 123.138 0.862 RESID 12 (L): CA 55.300 55.300 54.901 0.399 RESID 12 (L): CB 42.200 42.200 43.563 -1.363 RESID 12 (L): H 8.390 8.390 7.862 0.528 RESID 13 (E): N 121.400 121.400 120.706 0.694 RESID 13 (E): HA 4.220 4.220 4.265 -0.045 RESID 13 (E): CA 56.900 56.900 56.553 0.347 RESID 13 (E): CB 29.900 29.900 30.430 -0.530 RESID 13 (E): H 8.440 8.440 8.615 -0.175 RESID 14 (A): N 124.200 124.200 122.205 1.995 RESID 14 (A): HA 4.300 4.300 4.526 -0.226 RESID 14 (A): CB 19.100 19.100 19.886 -0.786 RESID 14 (A): H 8.290 8.290 7.962 0.328 RESID 15 (Q): N 119.000 119.000 120.096 -1.096 RESID 15 (Q): CA 55.800 55.800 54.547 1.252 RESID 15 (Q): H 8.380 8.380 8.552 -0.172 RESID 16 (T): N 114.800 114.800 113.816 0.984 RESID 16 (T): CA 62.000 62.000 63.449 -1.448 RESID 16 (T): CB 69.900 69.900 68.502 1.398 RESID 16 (T): H 8.190 8.190 7.778 0.412 RESID 17 (Q): N 122.300 122.300 123.092 -0.792 RESID 17 (Q): CA 55.700 55.700 55.303 0.397 RESID 17 (Q): CB 29.200 29.200 32.075 -2.875 RESID 17 (Q): H 8.450 8.450 8.414 0.036 RESID 18 (G): N 110.500 110.500 110.037 0.463 RESID 18 (G): CA 44.500 44.500 44.338 0.162 RESID 18 (G): H 8.370 8.370 8.362 0.008 RESID 19 (P): HA 4.440 4.440 4.604 -0.164 RESID 19 (P): CA 63.400 63.400 62.665 0.735 RESID 19 (P): CB 32.100 32.100 32.397 -0.297 RESID 20 (G): N 109.800 109.800 108.943 0.857 RESID 20 (G): CA 45.000 45.000 44.849 0.151 RESID 20 (G): H 8.620 8.620 8.366 0.254 RESID 21 (S): N 114.600 114.600 116.298 -1.698 RESID 21 (S): HA 4.510 4.510 4.476 0.034 RESID 21 (S): CA 57.400 57.400 57.162 0.238 RESID 21 (S): CB 64.000 64.000 64.516 -0.516 RESID 21 (S): H 8.100 8.100 7.710 0.390 RESID 22 (M): N 124.500 124.500 118.049 6.451 RESID 22 (M): HA 4.470 4.470 4.322 0.148 RESID 22 (M): CA 55.800 55.800 55.328 0.472 RESID 22 (M): CB 32.600 32.600 32.351 0.249 RESID 22 (M): H 9.480 9.480 8.665 0.815 RESID 23 (I): N 122.400 122.400 119.663 2.737 RESID 23 (I): HA 4.020 4.020 3.923 0.097 RESID 23 (I): CA 60.500 60.500 59.182 1.318 RESID 23 (I): CB 37.600 37.600 36.154 1.446 RESID 23 (I): H 8.510 8.510 7.489 1.021 RESID 24 (E): N 129.200 129.200 128.516 0.684 RESID 24 (E): HA 4.370 4.370 4.236 0.134 RESID 24 (E): CA 56.300 56.300 55.896 0.404 RESID 24 (E): CB 31.500 31.500 31.538 -0.038 RESID 24 (E): H 8.180 8.180 8.401 -0.221 RESID 25 (Q): N 124.600 124.600 124.930 -0.330 RESID 25 (Q): HA 5.120 5.120 4.607 0.513 RESID 25 (Q): CA 55.400 55.400 55.103 0.297 RESID 25 (Q): CB 30.500 30.500 29.071 1.429 RESID 25 (Q): H 8.820 8.820 8.579 0.241 RESID 26 (I): N 118.700 118.700 119.840 -1.140 RESID 26 (I): HA 4.820 4.820 5.081 -0.261 RESID 26 (I): CA 59.400 59.400 59.102 0.298 RESID 26 (I): CB 42.900 42.900 41.985 0.915 RESID 26 (I): H 8.810 8.810 8.834 -0.024 RESID 27 (G): N 107.400 107.400 105.906 1.494 RESID 27 (G): CA 43.200 43.200 43.293 -0.093 RESID 27 (G): H 8.200 8.200 8.169 0.031 RESID 28 (D): N 119.000 119.000 119.699 -0.699 RESID 28 (D): HA 4.420 4.420 4.271 0.149 RESID 28 (D): CA 57.900 57.900 58.188 -0.287 RESID 28 (D): CB 42.200 42.200 41.063 1.137 RESID 28 (D): H 8.130 8.130 8.529 -0.399 RESID 29 (S): N 112.100 112.100 114.244 -2.144 RESID 29 (S): HA 4.320 4.320 4.282 0.038 RESID 29 (S): CA 60.800 60.800 60.787 0.013 RESID 29 (S): CB 62.700 62.700 62.729 -0.029 RESID 29 (S): H 8.750 8.750 8.438 0.312 RESID 30 (E): N 119.000 119.000 120.434 -1.434 RESID 30 (E): HA 4.590 4.590 4.211 0.379 RESID 30 (E): CA 56.300 56.300 57.554 -1.254 RESID 30 (E): CB 31.700 31.700 29.421 2.280 RESID 30 (E): H 7.660 7.660 7.678 -0.018 RESID 31 (F): N 121.100 121.100 121.236 -0.136 RESID 31 (F): HA 3.580 3.580 3.872 -0.292 RESID 31 (F): CA 63.200 63.200 62.585 0.615 RESID 31 (F): CB 40.800 40.800 38.803 1.997 RESID 31 (F): H 7.510 7.510 7.715 -0.205 RESID 32 (D): N 118.500 118.500 117.284 1.216 RESID 32 (D): HA 4.650 4.650 3.952 0.698 RESID 32 (D): CA 56.700 56.700 58.359 -1.659 RESID 32 (D): CB 40.300 40.300 40.407 -0.107 RESID 32 (D): H 8.890 8.890 8.703 0.187 RESID 33 (N): N 117.100 117.100 118.112 -1.012 RESID 33 (N): HA 4.200 4.200 4.352 -0.152 RESID 33 (N): CA 56.100 56.100 55.824 0.276 RESID 33 (N): CB 39.100 39.100 38.562 0.538 RESID 33 (N): H 8.330 8.330 7.824 0.506 RESID 34 (K): N 112.900 112.900 119.090 -6.190 RESID 34 (K): HA 4.020 4.020 3.986 0.034 RESID 34 (K): CA 56.400 56.400 57.870 -1.470 RESID 34 (K): CB 33.100 33.100 31.617 1.483 RESID 34 (K): H 7.740 7.740 8.190 -0.450 RESID 35 (V): N 114.600 114.600 117.782 -3.182 RESID 35 (V): HA 4.060 4.060 3.489 0.571 RESID 35 (V): CA 63.800 63.800 65.647 -1.847 RESID 35 (V): CB 32.400 32.400 30.598 1.802 RESID 35 (V): H 7.690 7.690 7.980 -0.290 RESID 36 (T): N 110.000 110.000 111.106 -1.106 RESID 36 (T): HA 3.720 3.720 4.075 -0.355 RESID 36 (T): CA 65.300 65.300 64.555 0.745 RESID 36 (T): CB 68.200 68.200 68.372 -0.172 RESID 36 (T): H 7.030 7.030 8.072 -1.042 RESID 37 (S): N 113.600 113.600 117.653 -4.053 RESID 37 (S): HA 4.470 4.470 4.395 0.075 RESID 37 (S): CA 58.800 58.800 57.757 1.044 RESID 37 (S): CB 63.400 63.400 62.684 0.716 RESID 37 (S): H 8.350 8.350 7.893 0.457 RESID 38 (C): N 120.000 120.000 120.906 -0.906 RESID 38 (C): HA 4.080 4.080 4.391 -0.311 RESID 38 (C): CA 59.800 59.800 58.463 1.337 RESID 38 (C): CB 27.900 27.900 28.074 -0.174 RESID 38 (C): H 6.810 6.810 7.393 -0.583 RESID 39 (N): N 124.300 124.300 123.731 0.569 RESID 39 (N): HA 5.110 5.110 4.463 0.647 RESID 39 (N): CA 52.500 52.500 55.377 -2.877 RESID 39 (N): CB 38.600 38.600 39.006 -0.406 RESID 39 (N): H 8.750 8.750 8.712 0.038 RESID 40 (D): N 119.000 119.000 116.651 2.349 RESID 40 (D): HA 4.590 4.590 4.792 -0.202 RESID 40 (D): CA 53.400 53.400 53.392 0.007 RESID 40 (D): CB 42.100 42.100 42.728 -0.629 RESID 40 (D): H 7.720 7.720 8.089 -0.369 RESID 41 (N): N 115.300 115.300 115.618 -0.318 RESID 41 (N): HA 4.180 4.180 4.359 -0.179 RESID 41 (N): CA 54.400 54.400 54.544 -0.144 RESID 41 (N): CB 37.900 37.900 37.736 0.164 RESID 41 (N): H 9.750 9.750 8.587 1.163 RESID 42 (I): N 120.800 120.800 119.504 1.296 RESID 42 (I): HA 4.020 4.020 4.330 -0.310 RESID 42 (I): CA 59.500 59.500 59.383 0.117 RESID 42 (I): CB 37.500 37.500 36.894 0.606 RESID 42 (I): H 7.860 7.860 7.941 -0.081 RESID 43 (L): N 128.500 128.500 130.370 -1.870 RESID 43 (L): CA 54.600 54.600 53.685 0.915 RESID 43 (L): CB 42.500 42.500 43.408 -0.908 RESID 43 (L): H 8.140 8.140 8.958 -0.818 RESID 44 (I): N 128.800 128.800 127.268 1.532 RESID 44 (I): HA 5.050 5.050 4.800 0.250 RESID 44 (I): CA 60.000 60.000 59.181 0.819 RESID 44 (I): CB 40.100 40.100 36.509 3.591 RESID 44 (I): H 9.650 9.650 8.971 0.679 RESID 45 (L): N 129.500 129.500 129.947 -0.447 RESID 45 (L): HA 5.280 5.280 5.424 -0.144 RESID 45 (L): CA 54.100 54.100 53.950 0.150 RESID 45 (L): CB 45.000 45.000 44.055 0.945 RESID 45 (L): H 9.390 9.390 9.122 0.268 RESID 46 (V): N 120.100 120.100 121.698 -1.598 RESID 46 (V): HA 4.600 4.600 5.077 -0.477 RESID 46 (V): CA 61.300 61.300 60.395 0.905 RESID 46 (V): CB 33.600 33.600 34.278 -0.678 RESID 46 (V): H 9.450 9.450 9.116 0.334 RESID 47 (D): N 125.600 125.600 125.761 -0.161 RESID 47 (D): HA 5.170 5.170 5.288 -0.118 RESID 47 (D): CA 52.000 52.000 52.159 -0.159 RESID 47 (D): CB 38.600 38.600 42.581 -3.981 RESID 47 (D): H 9.280 9.280 8.778 0.502 RESID 48 (F): N 118.100 118.100 122.383 -4.283 RESID 48 (F): H 8.750 8.750 8.591 0.159 RESID 55 (P): HA 4.500 4.500 4.461 0.039 RESID 55 (P): CA 64.800 64.800 64.855 -0.055 RESID 55 (P): CB 32.300 32.300 31.413 0.887 RESID 56 (C): N 110.000 110.000 117.558 -7.558 RESID 56 (C): CA 64.600 64.600 62.292 2.308 RESID 56 (C): CB 34.700 34.700 25.937 8.763 RESID 56 (C): H 8.250 8.250 8.158 0.092 RESID 57 (R): N 120.300 120.300 120.859 -0.559 RESID 57 (R): CA 58.900 58.900 59.569 -0.669 RESID 57 (R): CB 29.600 29.600 30.003 -0.403 RESID 57 (R): H 7.990 7.990 8.435 -0.445 RESID 58 (S): N 113.600 113.600 113.928 -0.328 RESID 58 (S): HA 4.330 4.330 4.373 -0.043 RESID 58 (S): CA 60.700 60.700 60.714 -0.014 RESID 58 (S): CB 62.800 62.800 63.312 -0.512 RESID 58 (S): H 8.000 8.000 7.891 0.109 RESID 59 (L): N 120.600 120.600 122.746 -2.146 RESID 59 (L): HA 4.400 4.400 3.967 0.433 RESID 59 (L): CA 56.100 56.100 58.410 -2.310 RESID 59 (L): CB 43.300 43.300 41.235 2.065 RESID 59 (L): H 7.510 7.510 8.684 -1.174 RESID 60 (E): N 118.700 118.700 118.572 0.128 RESID 60 (E): H 7.340 7.340 8.371 -1.031 RESID 61 (P): HA 4.410 4.410 4.160 0.250 RESID 61 (P): CA 65.600 65.600 65.933 -0.333 RESID 61 (P): CB 30.900 30.900 31.400 -0.500 RESID 62 (Q): N 115.100 115.100 117.680 -2.580 RESID 62 (Q): HA 4.200 4.200 3.966 0.234 RESID 62 (Q): CA 58.100 58.100 59.242 -1.142 RESID 62 (Q): CB 28.500 28.500 28.495 0.005 RESID 62 (Q): H 7.120 7.120 8.119 -0.999 RESID 63 (L): N 120.000 120.000 119.977 0.023 RESID 63 (L): HA 3.990 3.990 3.995 -0.005 RESID 63 (L): CA 57.400 57.400 57.794 -0.394 RESID 63 (L): CB 41.400 41.400 41.637 -0.237 RESID 63 (L): H 8.150 8.150 8.561 -0.411 RESID 64 (E): N 119.000 119.000 119.239 -0.239 RESID 64 (E): HA 3.840 3.840 3.972 -0.132 RESID 64 (E): CA 59.600 59.600 59.663 -0.064 RESID 64 (E): CB 29.400 29.400 29.222 0.178 RESID 64 (E): H 8.280 8.280 8.521 -0.241 RESID 65 (K): N 117.000 117.000 121.815 -4.815 RESID 65 (K): HA 4.080 4.080 4.265 -0.185 RESID 65 (K): CA 59.100 59.100 59.062 0.038 RESID 65 (K): CB 32.000 32.000 32.228 -0.228 RESID 65 (K): H 7.170 7.170 8.021 -0.851 RESID 66 (L): N 119.700 119.700 119.086 0.614 RESID 66 (L): HA 4.210 4.210 4.005 0.205 RESID 66 (L): CA 57.900 57.900 57.613 0.287 RESID 66 (L): CB 41.700 41.700 41.589 0.111 RESID 66 (L): H 7.650 7.650 8.173 -0.523 RESID 67 (A): N 120.800 120.800 122.349 -1.549 RESID 67 (A): HA 3.860 3.860 3.908 -0.048 RESID 67 (A): CA 54.700 54.700 55.305 -0.605 RESID 67 (A): CB 18.100 18.100 18.299 -0.199 RESID 67 (A): H 8.470 8.470 8.432 0.038 RESID 68 (Q): N 113.200 113.200 117.991 -4.791 RESID 68 (Q): HA 4.060 4.060 3.935 0.125 RESID 68 (Q): CA 57.700 57.700 58.549 -0.849 RESID 68 (Q): CB 28.900 28.900 28.598 0.302 RESID 68 (Q): H 7.370 7.370 8.255 -0.885 RESID 69 (Q): N 119.500 119.500 119.392 0.108 RESID 69 (Q): HA 4.030 4.030 3.969 0.061 RESID 69 (Q): CA 57.900 57.900 57.836 0.064 RESID 69 (Q): CB 29.000 29.000 28.517 0.483 RESID 69 (Q): H 7.960 7.960 7.916 0.044 RESID 70 (Y): N 117.200 117.200 114.775 2.425 RESID 70 (Y): HA 4.990 4.990 4.773 0.217 RESID 70 (Y): CB 57.200 57.200 38.577 18.623 RESID 70 (Y): H 7.970 7.970 8.212 -0.242 RESID 71 (T): N 112.100 112.100 116.126 -4.026 RESID 71 (T): HA 4.190 4.190 4.298 -0.108 RESID 71 (T): CA 64.800 64.800 65.198 -0.398 RESID 71 (T): CB 69.300 69.300 68.853 0.447 RESID 71 (T): H 7.100 7.100 8.176 -1.076 RESID 72 (E): N 117.400 117.400 118.841 -1.441 RESID 72 (E): HA 4.300 4.300 4.155 0.145 RESID 72 (E): CA 58.200 58.200 58.608 -0.408 RESID 72 (E): CB 30.200 30.200 29.576 0.624 RESID 72 (E): H 8.620 8.620 8.742 -0.122 RESID 73 (N): N 113.100 113.100 115.036 -1.936 RESID 73 (N): HA 5.000 5.000 5.047 -0.047 RESID 73 (N): CA 54.100 54.100 52.984 1.115 RESID 73 (N): CB 41.300 41.300 41.692 -0.392 RESID 73 (N): H 8.030 8.030 8.193 -0.163 RESID 74 (V): N 119.300 119.300 120.593 -1.293 RESID 74 (V): HA 5.550 5.550 4.652 0.898 RESID 74 (V): CA 60.000 60.000 61.290 -1.290 RESID 74 (V): CB 35.900 35.900 35.371 0.529 RESID 74 (V): H 7.920 7.920 8.233 -0.313 RESID 75 (K): N 127.500 127.500 125.710 1.790 RESID 75 (K): HA 4.560 4.560 4.652 -0.092 RESID 75 (K): CA 54.200 54.200 54.677 -0.477 RESID 75 (K): CB 36.400 36.400 36.066 0.334 RESID 75 (K): H 8.690 8.690 8.948 -0.258 RESID 76 (I): N 123.000 123.000 124.840 -1.840 RESID 76 (I): HA 4.600 4.600 4.734 -0.134 RESID 76 (I): CA 60.500 60.500 60.081 0.419 RESID 76 (I): CB 38.600 38.600 39.016 -0.416 RESID 76 (I): H 8.760 8.760 8.774 -0.014 RESID 77 (Y): N 124.500 124.500 126.186 -1.686 RESID 77 (Y): HA 5.680 5.680 5.074 0.607 RESID 77 (Y): CA 55.700 55.700 56.469 -0.769 RESID 77 (Y): CB 43.700 43.700 42.736 0.964 RESID 77 (Y): H 9.060 9.060 9.299 -0.239 RESID 80 (N): HA 4.890 4.890 4.817 0.073 RESID 80 (N): CB 36.900 36.900 39.611 -2.711 RESID 81 (I): HA 4.980 4.980 4.104 0.876 RESID 81 (I): CA 62.600 62.600 60.340 2.260 RESID 82 (E): HA 4.220 4.220 3.486 0.734 RESID 82 (E): CA 58.900 58.900 59.348 -0.448 RESID 82 (E): CB 29.700 29.700 29.588 0.112 RESID 83 (D): N 113.800 113.800 116.223 -2.423 RESID 83 (D): CA 53.800 53.800 55.678 -1.878 RESID 83 (D): CB 42.900 42.900 41.025 1.875 RESID 83 (D): H 6.780 6.780 8.548 -1.768 RESID 84 (N): N 118.400 118.400 117.783 0.617 RESID 84 (N): HA 5.030 5.030 4.932 0.098 RESID 84 (N): CA 53.800 53.800 52.881 0.919 RESID 84 (N): CB 41.700 41.700 40.089 1.611 RESID 84 (N): H 7.590 7.590 7.822 -0.232 RESID 85 (Q): N 122.200 122.200 119.864 2.336 RESID 85 (Q): HA 4.730 4.730 4.572 0.158 RESID 85 (Q): CA 56.300 56.300 55.564 0.736 RESID 85 (Q): CB 30.800 30.800 29.239 1.561 RESID 85 (Q): H 9.040 9.040 8.586 0.454 RESID 86 (D): N 126.100 126.100 122.712 3.388 RESID 86 (D): HA 4.410 4.410 4.308 0.102 RESID 86 (D): CA 58.800 58.800 58.433 0.367 RESID 86 (D): CB 40.200 40.200 40.406 -0.206 RESID 86 (D): H 10.270 10.270 8.554 1.716 RESID 87 (V): N 123.900 123.900 119.082 4.818 RESID 87 (V): HA 3.500 3.500 3.621 -0.121 RESID 87 (V): CA 66.700 66.700 66.016 0.684 RESID 87 (V): CB 30.600 30.600 30.490 0.110 RESID 87 (V): H 8.130 8.130 8.418 -0.288 RESID 88 (A): N 121.700 121.700 121.914 -0.214 RESID 88 (A): HA 3.520 3.520 3.343 0.177 RESID 88 (A): CA 55.000 55.000 55.259 -0.259 RESID 88 (A): CB 17.400 17.400 18.026 -0.626 RESID 88 (A): H 9.240 9.240 8.090 1.150 RESID 89 (T): N 113.300 113.300 114.816 -1.516 RESID 89 (T): HA 3.960 3.960 3.890 0.070 RESID 89 (T): CA 66.500 66.500 66.678 -0.178 RESID 89 (T): CB 68.600 68.600 68.473 0.127 RESID 89 (T): H 8.010 8.010 7.690 0.320 RESID 90 (Q): N 123.700 123.700 119.712 3.988 RESID 90 (Q): HA 3.850 3.850 4.104 -0.254 RESID 90 (Q): CA 59.000 59.000 58.322 0.678 RESID 90 (Q): CB 28.100 28.100 28.465 -0.365 RESID 90 (Q): H 8.210 8.210 8.099 0.111 RESID 91 (Y): N 112.700 112.700 117.473 -4.773 RESID 91 (Y): HA 4.440 4.440 4.344 0.096 RESID 91 (Y): CA 59.100 59.100 59.293 -0.193 RESID 91 (Y): CB 38.600 38.600 39.246 -0.646 RESID 91 (Y): H 7.780 7.780 8.322 -0.542 RESID 92 (G): N 110.000 110.000 107.178 2.822 RESID 92 (G): CA 47.200 47.200 44.589 2.611 RESID 92 (G): H 7.660 7.660 7.889 -0.229 RESID 93 (V): N 121.400 121.400 121.139 0.261 RESID 93 (V): HA 3.880 3.880 3.975 -0.095 RESID 93 (V): CA 63.000 63.000 62.230 0.770 RESID 93 (V): CB 30.600 30.600 30.954 -0.354 RESID 93 (V): H 8.570 8.570 8.139 0.431 RESID 94 (S): N 122.700 122.700 123.576 -0.876 RESID 94 (S): HA 4.510 4.510 4.375 0.135 RESID 94 (S): CA 57.700 57.700 59.893 -2.193 RESID 94 (S): CB 64.300 64.300 63.846 0.454 RESID 94 (S): H 8.460 8.460 8.620 -0.160 RESID 95 (A): N 125.000 125.000 123.864 1.136 RESID 95 (A): HA 4.650 4.650 4.602 0.048 RESID 95 (A): CA 51.500 51.500 51.108 0.393 RESID 95 (A): CB 21.300 21.300 20.082 1.218 RESID 95 (A): H 7.870 7.870 8.109 -0.239 RESID 96 (I): N 113.200 113.200 122.744 -9.544 RESID 96 (I): H 8.420 8.420 8.812 -0.392 RESID 98 (T): HA 5.180 5.180 5.137 0.043 RESID 98 (T): CA 63.600 63.600 61.923 1.677 RESID 98 (T): CB 73.400 73.400 72.608 0.792 RESID 99 (I): N 126.500 126.500 126.188 0.312 RESID 99 (I): HA 5.600 5.600 5.076 0.524 RESID 99 (I): CA 58.500 58.500 59.978 -1.478 RESID 99 (I): CB 40.100 40.100 39.827 0.273 RESID 99 (I): H 9.300 9.300 9.085 0.215 RESID 100 (L): N 125.700 125.700 127.744 -2.044 RESID 100 (L): HA 5.140 5.140 4.556 0.584 RESID 100 (L): CA 53.200 53.200 54.540 -1.340 RESID 100 (L): CB 46.000 46.000 43.358 2.642 RESID 100 (L): H 9.100 9.100 8.911 0.189 RESID 101 (M): N 117.800 117.800 119.290 -1.490 RESID 101 (M): HA 5.870 5.870 5.224 0.646 RESID 101 (M): CA 54.500 54.500 54.571 -0.071 RESID 101 (M): CB 34.200 34.200 35.295 -1.095 RESID 101 (M): H 8.110 8.110 8.361 -0.251 RESID 102 (F): N 123.300 123.300 117.424 5.876 RESID 102 (F): HA 5.580 5.580 5.122 0.458 RESID 102 (F): CA 56.100 56.100 56.850 -0.750 RESID 102 (F): CB 45.000 45.000 44.227 0.772 RESID 102 (F): H 9.970 9.970 8.898 1.072 RESID 103 (K): N 117.000 117.000 120.544 -3.544 RESID 103 (K): HA 4.590 4.590 5.170 -0.580 RESID 103 (K): CA 57.600 57.600 55.892 1.708 RESID 103 (K): CB 36.900 36.900 34.782 2.118 RESID 103 (K): H 8.640 8.640 8.982 -0.342 RESID 104 (N): N 130.400 130.400 125.946 4.454 RESID 104 (N): CA 54.300 54.300 54.350 -0.050 RESID 104 (N): CB 37.100 37.100 37.163 -0.063 RESID 104 (N): H 10.180 10.180 9.098 1.082 RESID 105 (G): N 103.900 103.900 102.287 1.613 RESID 105 (G): CA 46.100 46.100 44.953 1.147 RESID 105 (G): H 9.840 9.840 8.544 1.296 RESID 106 (K): N 120.300 120.300 122.961 -2.661 RESID 106 (K): HA 4.730 4.730 4.315 0.415 RESID 106 (K): CA 54.500 54.500 56.407 -1.907 RESID 106 (K): CB 34.400 34.400 33.389 1.011 RESID 106 (K): H 7.840 7.840 7.835 0.005 RESID 107 (K): N 124.800 124.800 124.868 -0.068 RESID 107 (K): HA 3.620 3.620 4.337 -0.717 RESID 107 (K): CA 56.600 56.600 57.554 -0.955 RESID 107 (K): CB 31.600 31.600 32.874 -1.274 RESID 107 (K): H 8.870 8.870 8.545 0.325 RESID 108 (L): N 128.900 128.900 123.224 5.676 RESID 108 (L): HA 4.440 4.440 4.609 -0.169 RESID 108 (L): CA 55.300 55.300 53.297 2.003 RESID 108 (L): CB 44.200 44.200 45.661 -1.461 RESID 108 (L): H 9.300 9.300 8.318 0.982 RESID 109 (S): N 109.000 109.000 115.955 -6.955 RESID 109 (S): HA 4.550 4.550 4.417 0.133 RESID 109 (S): CA 57.200 57.200 58.835 -1.635 RESID 109 (S): CB 64.500 64.500 64.177 0.323 RESID 109 (S): H 7.260 7.260 8.416 -1.156 RESID 110 (Q): N 120.300 120.300 120.826 -0.526 RESID 110 (Q): HA 5.220 5.220 5.083 0.137 RESID 110 (Q): CA 54.500 54.500 54.495 0.005 RESID 110 (Q): CB 31.900 31.900 32.538 -0.638 RESID 110 (Q): H 8.250 8.250 8.401 -0.151 RESID 111 (V): N 124.000 124.000 128.251 -4.251 RESID 111 (V): HA 4.340 4.340 4.272 0.068 RESID 111 (V): CA 61.800 61.800 61.627 0.173 RESID 111 (V): CB 34.700 34.700 32.917 1.782 RESID 111 (V): H 9.260 9.260 9.135 0.125 RESID 112 (I): N 129.700 129.700 128.970 0.730 RESID 112 (I): CA 61.300 61.300 60.825 0.475 RESID 112 (I): CB 38.900 38.900 37.414 1.486 RESID 112 (I): H 8.990 8.990 8.545 0.445 RESID 113 (G): N 115.300 115.300 116.339 -1.039 RESID 113 (G): CA 43.800 43.800 44.693 -0.893 RESID 113 (G): H 8.420 8.420 8.513 -0.093 RESID 114 (A): N 120.400 120.400 124.689 -4.289 RESID 114 (A): HA 4.380 4.380 4.207 0.173 RESID 114 (A): CA 50.600 50.600 52.046 -1.446 RESID 114 (A): CB 18.600 18.600 18.508 0.092 RESID 114 (A): H 8.400 8.400 8.542 -0.142 RESID 115 (D): N 120.700 120.700 124.229 -3.529 RESID 115 (D): HA 4.770 4.770 4.801 -0.031 RESID 115 (D): CA 52.500 52.500 52.783 -0.283 RESID 115 (D): CB 40.700 40.700 43.006 -2.306 RESID 115 (D): H 7.600 7.600 7.966 -0.366 RESID 116 (I): N 125.900 125.900 127.865 -1.965 RESID 116 (I): HA 4.020 4.020 3.819 0.201 RESID 116 (I): CA 60.900 60.900 62.697 -1.797 RESID 116 (I): CB 38.500 38.500 37.931 0.570 RESID 116 (I): H 8.560 8.560 8.852 -0.292 RESID 117 (S): N 117.900 117.900 114.875 3.025 RESID 117 (S): HA 4.190 4.190 4.107 0.083 RESID 117 (S): CA 61.800 61.800 61.924 -0.124 RESID 117 (S): CB 62.000 62.000 62.699 -0.699 RESID 117 (S): H 8.330 8.330 7.888 0.442 RESID 118 (K): N 123.300 123.300 122.069 1.231 RESID 118 (K): HA 4.220 4.220 4.094 0.126 RESID 118 (K): CA 57.900 57.900 58.618 -0.718 RESID 118 (K): CB 32.400 32.400 31.889 0.511 RESID 118 (K): H 7.500 7.500 8.039 -0.539 RESID 119 (I): N 119.000 119.000 120.028 -1.028 RESID 119 (I): HA 3.440 3.440 3.677 -0.237 RESID 119 (I): CA 66.300 66.300 65.969 0.332 RESID 119 (I): CB 37.800 37.800 38.024 -0.224 RESID 119 (I): H 7.620 7.620 8.057 -0.437 RESID 120 (I): N 118.800 118.800 119.671 -0.871 RESID 120 (I): HA 3.440 3.440 3.533 -0.093 RESID 120 (I): CA 66.300 66.300 65.015 1.285 RESID 120 (I): CB 38.300 38.300 37.930 0.370 RESID 120 (I): H 8.400 8.400 8.290 0.110 RESID 121 (S): N 113.900 113.900 116.064 -2.164 RESID 121 (S): HA 4.190 4.190 4.074 0.116 RESID 121 (S): CA 62.100 62.100 62.378 -0.278 RESID 121 (S): CB 62.500 62.500 62.691 -0.191 RESID 121 (S): H 7.930 7.930 8.211 -0.281 RESID 122 (E): N 119.400 119.400 120.924 -1.524 RESID 122 (E): HA 4.150 4.150 4.077 0.073 RESID 122 (E): CA 58.600 58.600 58.743 -0.143 RESID 122 (E): CB 29.100 29.100 29.221 -0.121 RESID 122 (E): H 8.000 8.000 8.015 -0.015 RESID 123 (I): N 121.600 121.600 120.877 0.723 RESID 123 (I): HA 3.380 3.380 3.424 -0.044 RESID 123 (I): CA 66.100 66.100 65.920 0.180 RESID 123 (I): CB 37.800 37.800 37.495 0.305 RESID 123 (I): H 8.350 8.350 8.396 -0.046 RESID 124 (N): N 116.000 116.000 117.321 -1.321 RESID 124 (N): HA 4.330 4.330 4.252 0.078 RESID 124 (N): CA 56.000 56.000 56.414 -0.414 RESID 124 (N): CB 37.700 37.700 38.037 -0.337 RESID 124 (N): H 8.240 8.240 8.189 0.051 RESID 125 (N): N 115.400 115.400 118.334 -2.934 RESID 125 (N): HA 4.640 4.640 4.526 0.114 RESID 125 (N): CA 54.400 54.400 55.403 -1.003 RESID 125 (N): CB 39.200 39.200 38.743 0.457 RESID 125 (N): H 7.950 7.950 8.246 -0.296 RESID 126 (N): N 115.400 115.400 115.100 0.300 RESID 126 (N): HA 5.030 5.030 4.787 0.243 RESID 126 (N): CA 54.300 54.300 54.024 0.276 RESID 126 (N): CB 42.300 42.300 40.161 2.139 RESID 126 (N): H 7.710 7.710 8.001 -0.291 RESID 127 (I): N 117.300 117.300 120.914 -3.614 RESID 127 (I): HA 4.320 4.320 3.845 0.475 RESID 127 (I): CA 62.300 62.300 64.729 -2.429 RESID 127 (I): CB 39.300 39.300 38.691 0.609 RESID 127 (I): H 7.520 7.520 8.087 -0.567 N HA C CA CB H RESID 11 (T): -2.089 ----- ----- 0.283 0.385 0.229 RESID 12 (L): 0.862 ----- ----- 0.399 -1.363 0.528 RESID 13 (E): 0.694 -0.045 ----- 0.347 -0.530 -0.175 RESID 14 (A): 1.995 -0.226 ----- ----- -0.786 0.328 RESID 15 (Q): -1.096 ----- ----- 1.252 ----- -0.172 RESID 16 (T): 0.984 ----- ----- -1.448 1.398 0.412 RESID 17 (Q): -0.792 ----- ----- 0.397 -2.875 0.036 RESID 18 (G): 0.463 ----- ----- 0.162 ----- 0.008 RESID 19 (P): ----- -0.164 ----- 0.735 -0.297 ----- RESID 20 (G): 0.857 ----- ----- 0.151 ----- 0.254 RESID 21 (S): -1.698 0.034 ----- 0.238 -0.516 0.390 RESID 22 (M): 6.451 0.148 ----- 0.472 0.249 0.815 RESID 23 (I): 2.737 0.097 ----- 1.318 1.446 1.021 RESID 24 (E): 0.684 0.134 ----- 0.404 -0.038 -0.221 RESID 25 (Q): -0.330 0.513 ----- 0.297 1.429 0.241 RESID 26 (I): -1.140 -0.261 ----- 0.298 0.915 -0.024 RESID 27 (G): 1.494 ----- ----- -0.093 ----- 0.031 RESID 28 (D): -0.699 0.149 ----- -0.287 1.137 -0.399 RESID 29 (S): -2.144 0.038 ----- 0.013 -0.029 0.312 RESID 30 (E): -1.434 0.379 ----- -1.254 2.280 -0.018 RESID 31 (F): -0.136 -0.292 ----- 0.615 1.997 -0.205 RESID 32 (D): 1.216 0.698 ----- -1.659 -0.107 0.187 RESID 33 (N): -1.012 -0.152 ----- 0.276 0.538 0.506 RESID 34 (K): -6.190 0.034 ----- -1.470 1.483 -0.450 RESID 35 (V): -3.182 0.571 ----- -1.847 1.802 -0.290 RESID 36 (T): -1.106 -0.355 ----- 0.745 -0.172 -1.042 RESID 37 (S): -4.053 0.075 ----- 1.044 0.716 0.457 RESID 38 (C): -0.906 -0.311 ----- 1.337 -0.174 -0.583 RESID 39 (N): 0.569 0.647 ----- -2.877 -0.406 0.038 RESID 40 (D): 2.349 -0.202 ----- 0.007 -0.629 -0.369 RESID 41 (N): -0.318 -0.179 ----- -0.144 0.164 1.163 RESID 42 (I): 1.296 -0.310 ----- 0.117 0.606 -0.081 RESID 43 (L): -1.870 ----- ----- 0.915 -0.908 -0.818 RESID 44 (I): 1.532 0.250 ----- 0.819 3.591 0.679 RESID 45 (L): -0.447 -0.144 ----- 0.150 0.945 0.268 RESID 46 (V): -1.598 -0.477 ----- 0.905 -0.678 0.334 RESID 47 (D): -0.161 -0.118 ----- -0.159 -3.981 0.502 RESID 48 (F): -4.283 ----- ----- ----- ----- 0.159 RESID 55 (P): ----- 0.039 ----- -0.055 0.887 ----- RESID 56 (C): -7.558 ----- ----- 2.308 8.763 0.092 RESID 57 (R): -0.559 ----- ----- -0.669 -0.403 -0.445 RESID 58 (S): -0.328 -0.043 ----- -0.014 -0.512 0.109 RESID 59 (L): -2.146 0.433 ----- -2.310 2.065 -1.174 RESID 60 (E): 0.128 ----- ----- ----- ----- -1.031 RESID 61 (P): ----- 0.250 ----- -0.333 -0.500 ----- RESID 62 (Q): -2.580 0.234 ----- -1.142 0.005 -0.999 RESID 63 (L): 0.023 -0.005 ----- -0.394 -0.237 -0.411 RESID 64 (E): -0.239 -0.132 ----- -0.064 0.178 -0.241 RESID 65 (K): -4.815 -0.185 ----- 0.038 -0.228 -0.851 RESID 66 (L): 0.614 0.205 ----- 0.287 0.111 -0.523 RESID 67 (A): -1.549 -0.048 ----- -0.605 -0.199 0.038 RESID 68 (Q): -4.791 0.125 ----- -0.849 0.302 -0.885 RESID 69 (Q): 0.108 0.061 ----- 0.064 0.483 0.044 RESID 70 (Y): 2.425 0.217 ----- ----- 18.623 -0.242 RESID 71 (T): -4.026 -0.108 ----- -0.398 0.447 -1.076 RESID 72 (E): -1.441 0.145 ----- -0.408 0.624 -0.122 RESID 73 (N): -1.936 -0.047 ----- 1.115 -0.392 -0.163 RESID 74 (V): -1.293 0.898 ----- -1.290 0.529 -0.313 RESID 75 (K): 1.790 -0.092 ----- -0.477 0.334 -0.258 RESID 76 (I): -1.840 -0.134 ----- 0.419 -0.416 -0.014 RESID 77 (Y): -1.686 0.607 ----- -0.769 0.964 -0.239 RESID 80 (N): ----- 0.073 ----- ----- -2.711 ----- RESID 81 (I): ----- 0.876 ----- 2.260 ----- ----- RESID 82 (E): ----- 0.734 ----- -0.448 0.112 ----- RESID 83 (D): -2.423 ----- ----- -1.878 1.875 -1.768 RESID 84 (N): 0.617 0.098 ----- 0.919 1.611 -0.232 RESID 85 (Q): 2.336 0.158 ----- 0.736 1.561 0.454 RESID 86 (D): 3.388 0.102 ----- 0.367 -0.206 1.716 RESID 87 (V): 4.818 -0.121 ----- 0.684 0.110 -0.288 RESID 88 (A): -0.214 0.177 ----- -0.259 -0.626 1.150 RESID 89 (T): -1.516 0.070 ----- -0.178 0.127 0.320 RESID 90 (Q): 3.988 -0.254 ----- 0.678 -0.365 0.111 RESID 91 (Y): -4.773 0.096 ----- -0.193 -0.646 -0.542 RESID 92 (G): 2.822 ----- ----- 2.611 ----- -0.229 RESID 93 (V): 0.261 -0.095 ----- 0.770 -0.354 0.431 RESID 94 (S): -0.876 0.135 ----- -2.193 0.454 -0.160 RESID 95 (A): 1.136 0.048 ----- 0.393 1.218 -0.239 RESID 96 (I): -9.544 ----- ----- ----- ----- -0.392 RESID 98 (T): ----- 0.043 ----- 1.677 0.792 ----- RESID 99 (I): 0.312 0.524 ----- -1.478 0.273 0.215 RESID 100 (L): -2.044 0.584 ----- -1.340 2.642 0.189 RESID 101 (M): -1.490 0.646 ----- -0.071 -1.095 -0.251 RESID 102 (F): 5.876 0.458 ----- -0.750 0.772 1.072 RESID 103 (K): -3.544 -0.580 ----- 1.708 2.118 -0.342 RESID 104 (N): 4.454 ----- ----- -0.050 -0.063 1.082 RESID 105 (G): 1.613 ----- ----- 1.147 ----- 1.296 RESID 106 (K): -2.661 0.415 ----- -1.907 1.011 0.005 RESID 107 (K): -0.068 -0.717 ----- -0.955 -1.274 0.325 RESID 108 (L): 5.676 -0.169 ----- 2.003 -1.461 0.982 RESID 109 (S): -6.955 0.133 ----- -1.635 0.323 -1.156 RESID 110 (Q): -0.526 0.137 ----- 0.005 -0.638 -0.151 RESID 111 (V): -4.251 0.068 ----- 0.173 1.782 0.125 RESID 112 (I): 0.730 ----- ----- 0.475 1.486 0.445 RESID 113 (G): -1.039 ----- ----- -0.893 ----- -0.093 RESID 114 (A): -4.289 0.173 ----- -1.446 0.092 -0.142 RESID 115 (D): -3.529 -0.031 ----- -0.283 -2.306 -0.366 RESID 116 (I): -1.965 0.201 ----- -1.797 0.570 -0.292 RESID 117 (S): 3.025 0.083 ----- -0.124 -0.699 0.442 RESID 118 (K): 1.231 0.126 ----- -0.718 0.511 -0.539 RESID 119 (I): -1.028 -0.237 ----- 0.332 -0.224 -0.437 RESID 120 (I): -0.871 -0.093 ----- 1.285 0.370 0.110 RESID 121 (S): -2.164 0.116 ----- -0.278 -0.191 -0.281 RESID 122 (E): -1.524 0.073 ----- -0.143 -0.121 -0.015 RESID 123 (I): 0.723 -0.044 ----- 0.180 0.305 -0.046 RESID 124 (N): -1.321 0.078 ----- -0.414 -0.337 0.051 RESID 125 (N): -2.934 0.114 ----- -1.003 0.457 -0.296 RESID 126 (N): 0.300 0.243 ----- 0.276 2.139 -0.291 RESID 127 (I): -3.614 0.475 ----- -2.429 0.609 -0.567 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 102 Average Difference: 0.655 +/- 2.715 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 100 Average Difference: -0.099 +/- 0.318 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: 1.045 ppm Count: 103 Average Difference: 0.072 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 2.391 ppm Count: 97 Average Difference: -0.505 +/- 2.349 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 102 Average Difference: 0.032 +/- 0.566 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 110.532 -0.732 RESID 10 (G): CA 45.100 45.100 44.914 0.186 RESID 10 (G): H 8.490 8.490 8.797 -0.307 RESID 11 (T): N 113.600 113.600 120.758 -7.158 RESID 11 (T): CA 62.100 62.100 62.711 -0.611 RESID 11 (T): CB 69.900 69.900 69.965 -0.065 RESID 11 (T): H 8.100 8.100 8.327 -0.227 RESID 12 (L): N 124.000 124.000 125.342 -1.342 RESID 12 (L): CA 55.300 55.300 55.530 -0.230 RESID 12 (L): CB 42.200 42.200 40.731 1.469 RESID 12 (L): H 8.390 8.390 8.598 -0.208 RESID 13 (E): N 121.400 121.400 125.537 -4.137 RESID 13 (E): HA 4.220 4.220 4.402 -0.181 RESID 13 (E): CA 56.900 56.900 55.529 1.371 RESID 13 (E): CB 29.900 29.900 28.536 1.364 RESID 13 (E): H 8.440 8.440 8.302 0.138 RESID 14 (A): N 124.200 124.200 128.763 -4.563 RESID 14 (A): HA 4.300 4.300 4.433 -0.133 RESID 14 (A): CB 19.100 19.100 17.988 1.113 RESID 14 (A): H 8.290 8.290 8.023 0.267 RESID 15 (Q): N 119.000 119.000 120.943 -1.943 RESID 15 (Q): CA 55.800 55.800 55.224 0.576 RESID 15 (Q): H 8.380 8.380 7.941 0.439 RESID 16 (T): N 114.800 114.800 112.562 2.238 RESID 16 (T): CA 62.000 62.000 61.541 0.459 RESID 16 (T): CB 69.900 69.900 69.472 0.428 RESID 16 (T): H 8.190 8.190 8.104 0.086 RESID 17 (Q): N 122.300 122.300 120.846 1.454 RESID 17 (Q): CA 55.700 55.700 56.172 -0.471 RESID 17 (Q): CB 29.200 29.200 27.944 1.256 RESID 17 (Q): H 8.450 8.450 8.477 -0.027 RESID 18 (G): N 110.500 110.500 114.182 -3.682 RESID 18 (G): CA 44.500 44.500 42.661 1.839 RESID 18 (G): H 8.370 8.370 7.949 0.421 RESID 19 (P): HA 4.440 4.440 4.416 0.024 RESID 19 (P): CA 63.400 63.400 62.141 1.259 RESID 19 (P): CB 32.100 32.100 32.375 -0.275 RESID 20 (G): N 109.800 109.800 111.358 -1.558 RESID 20 (G): CA 45.000 45.000 45.359 -0.359 RESID 20 (G): H 8.620 8.620 9.056 -0.436 RESID 21 (S): N 114.600 114.600 117.850 -3.250 RESID 21 (S): HA 4.510 4.510 4.471 0.039 RESID 21 (S): CA 57.400 57.400 58.869 -1.469 RESID 21 (S): CB 64.000 64.000 61.348 2.652 RESID 21 (S): H 8.100 8.100 8.440 -0.340 RESID 22 (M): N 124.500 124.500 119.366 5.134 RESID 22 (M): HA 4.470 4.470 4.622 -0.152 RESID 22 (M): CA 55.800 55.800 54.818 0.982 RESID 22 (M): CB 32.600 32.600 33.621 -1.021 RESID 22 (M): H 9.480 9.480 7.989 1.491 RESID 23 (I): N 122.400 122.400 123.189 -0.789 RESID 23 (I): HA 4.020 4.020 4.305 -0.285 RESID 23 (I): CA 60.500 60.500 59.549 0.951 RESID 23 (I): CB 37.600 37.600 36.296 1.304 RESID 23 (I): H 8.510 8.510 7.536 0.974 RESID 24 (E): N 129.200 129.200 128.612 0.588 RESID 24 (E): HA 4.370 4.370 4.078 0.292 RESID 24 (E): CA 56.300 56.300 56.525 -0.225 RESID 24 (E): CB 31.500 31.500 30.627 0.873 RESID 24 (E): H 8.180 8.180 8.294 -0.114 RESID 25 (Q): N 124.600 124.600 120.763 3.837 RESID 25 (Q): HA 5.120 5.120 5.183 -0.063 RESID 25 (Q): CA 55.400 55.400 54.051 1.349 RESID 25 (Q): CB 30.500 30.500 30.994 -0.494 RESID 25 (Q): H 8.820 8.820 8.316 0.504 RESID 26 (I): N 118.700 118.700 117.637 1.063 RESID 26 (I): HA 4.820 4.820 4.800 0.020 RESID 26 (I): CA 59.400 59.400 58.808 0.592 RESID 26 (I): CB 42.900 42.900 42.263 0.637 RESID 26 (I): H 8.810 8.810 8.847 -0.037 RESID 27 (G): N 107.400 107.400 108.360 -0.960 RESID 27 (G): CA 43.200 43.200 44.182 -0.982 RESID 27 (G): H 8.200 8.200 8.613 -0.413 RESID 28 (D): N 119.000 119.000 119.033 -0.033 RESID 28 (D): HA 4.420 4.420 4.326 0.094 RESID 28 (D): CA 57.900 57.900 57.243 0.657 RESID 28 (D): CB 42.200 42.200 40.834 1.366 RESID 28 (D): H 8.130 8.130 8.649 -0.519 RESID 29 (S): N 112.100 112.100 113.342 -1.242 RESID 29 (S): HA 4.320 4.320 4.301 0.019 RESID 29 (S): CA 60.800 60.800 60.463 0.337 RESID 29 (S): CB 62.700 62.700 63.002 -0.302 RESID 29 (S): H 8.750 8.750 8.317 0.433 RESID 30 (E): N 119.000 119.000 121.167 -2.167 RESID 30 (E): HA 4.590 4.590 4.244 0.346 RESID 30 (E): CA 56.300 56.300 57.378 -1.078 RESID 30 (E): CB 31.700 31.700 29.476 2.224 RESID 30 (E): H 7.660 7.660 7.443 0.217 RESID 31 (F): N 121.100 121.100 121.285 -0.185 RESID 31 (F): HA 3.580 3.580 3.937 -0.357 RESID 31 (F): CA 63.200 63.200 62.864 0.336 RESID 31 (F): CB 40.800 40.800 38.853 1.947 RESID 31 (F): H 7.510 7.510 7.761 -0.251 RESID 32 (D): N 118.500 118.500 117.515 0.985 RESID 32 (D): HA 4.650 4.650 3.892 0.758 RESID 32 (D): CA 56.700 56.700 58.599 -1.899 RESID 32 (D): CB 40.300 40.300 40.471 -0.171 RESID 32 (D): H 8.890 8.890 8.716 0.174 RESID 33 (N): N 117.100 117.100 117.715 -0.615 RESID 33 (N): HA 4.200 4.200 4.408 -0.208 RESID 33 (N): CA 56.100 56.100 55.559 0.541 RESID 33 (N): CB 39.100 39.100 38.256 0.844 RESID 33 (N): H 8.330 8.330 8.010 0.320 RESID 34 (K): N 112.900 112.900 118.598 -5.698 RESID 34 (K): HA 4.020 4.020 4.028 -0.008 RESID 34 (K): CA 56.400 56.400 57.606 -1.206 RESID 34 (K): CB 33.100 33.100 31.943 1.157 RESID 34 (K): H 7.740 7.740 8.076 -0.336 RESID 35 (V): N 114.600 114.600 115.890 -1.290 RESID 35 (V): HA 4.060 4.060 3.362 0.698 RESID 35 (V): CA 63.800 63.800 64.865 -1.065 RESID 35 (V): CB 32.400 32.400 31.060 1.340 RESID 35 (V): H 7.690 7.690 7.838 -0.148 RESID 36 (T): N 110.000 110.000 111.022 -1.022 RESID 36 (T): HA 3.720 3.720 4.050 -0.330 RESID 36 (T): CA 65.300 65.300 64.674 0.626 RESID 36 (T): CB 68.200 68.200 68.323 -0.123 RESID 36 (T): H 7.030 7.030 8.222 -1.192 RESID 37 (S): N 113.600 113.600 117.379 -3.779 RESID 37 (S): HA 4.470 4.470 4.319 0.151 RESID 37 (S): CA 58.800 58.800 58.544 0.256 RESID 37 (S): CB 63.400 63.400 62.673 0.727 RESID 37 (S): H 8.350 8.350 7.920 0.430 RESID 38 (C): N 120.000 120.000 119.894 0.106 RESID 38 (C): HA 4.080 4.080 4.331 -0.251 RESID 38 (C): CA 59.800 59.800 58.410 1.390 RESID 38 (C): CB 27.900 27.900 28.098 -0.198 RESID 38 (C): H 6.810 6.810 7.370 -0.560 RESID 39 (N): N 124.300 124.300 121.678 2.622 RESID 39 (N): HA 5.110 5.110 4.544 0.566 RESID 39 (N): CA 52.500 52.500 55.151 -2.651 RESID 39 (N): CB 38.600 38.600 38.680 -0.080 RESID 39 (N): H 8.750 8.750 8.639 0.111 RESID 40 (D): N 119.000 119.000 116.710 2.290 RESID 40 (D): HA 4.590 4.590 4.707 -0.117 RESID 40 (D): CA 53.400 53.400 53.840 -0.440 RESID 40 (D): CB 42.100 42.100 42.404 -0.304 RESID 40 (D): H 7.720 7.720 7.910 -0.190 RESID 41 (N): N 115.300 115.300 117.861 -2.561 RESID 41 (N): HA 4.180 4.180 4.311 -0.131 RESID 41 (N): CA 54.400 54.400 54.160 0.240 RESID 41 (N): CB 37.900 37.900 38.342 -0.441 RESID 41 (N): H 9.750 9.750 8.597 1.153 RESID 42 (I): N 120.800 120.800 119.325 1.475 RESID 42 (I): HA 4.020 4.020 4.222 -0.202 RESID 42 (I): CA 59.500 59.500 59.846 -0.346 RESID 42 (I): CB 37.500 37.500 36.862 0.638 RESID 42 (I): H 7.860 7.860 7.620 0.240 RESID 43 (L): N 128.500 128.500 130.466 -1.966 RESID 43 (L): CA 54.600 54.600 54.513 0.087 RESID 43 (L): CB 42.500 42.500 42.645 -0.145 RESID 43 (L): H 8.140 8.140 9.026 -0.886 RESID 44 (I): N 128.800 128.800 127.445 1.355 RESID 44 (I): HA 5.050 5.050 4.876 0.174 RESID 44 (I): CA 60.000 60.000 58.918 1.082 RESID 44 (I): CB 40.100 40.100 36.534 3.566 RESID 44 (I): H 9.650 9.650 8.809 0.841 RESID 45 (L): N 129.500 129.500 129.823 -0.323 RESID 45 (L): HA 5.280 5.280 4.939 0.341 RESID 45 (L): CA 54.100 54.100 54.307 -0.207 RESID 45 (L): CB 45.000 45.000 43.666 1.334 RESID 45 (L): H 9.390 9.390 8.967 0.423 RESID 46 (V): N 120.100 120.100 121.561 -1.461 RESID 46 (V): HA 4.600 4.600 4.958 -0.358 RESID 46 (V): CA 61.300 61.300 60.158 1.142 RESID 46 (V): CB 33.600 33.600 33.389 0.211 RESID 46 (V): H 9.450 9.450 9.051 0.399 RESID 47 (D): N 125.600 125.600 125.515 0.085 RESID 47 (D): HA 5.170 5.170 4.891 0.279 RESID 47 (D): CA 52.000 52.000 51.989 0.011 RESID 47 (D): CB 38.600 38.600 42.565 -3.965 RESID 47 (D): H 9.280 9.280 8.496 0.784 RESID 48 (F): N 118.100 118.100 117.048 1.052 RESID 48 (F): H 8.750 8.750 8.244 0.506 RESID 55 (P): HA 4.500 4.500 4.403 0.097 RESID 55 (P): CA 64.800 64.800 64.169 0.631 RESID 55 (P): CB 32.300 32.300 31.330 0.970 RESID 56 (C): N 110.000 110.000 117.090 -7.090 RESID 56 (C): CA 64.600 64.600 61.880 2.720 RESID 56 (C): CB 34.700 34.700 26.263 8.437 RESID 56 (C): H 8.250 8.250 7.869 0.381 RESID 57 (R): N 120.300 120.300 120.726 -0.426 RESID 57 (R): CA 58.900 58.900 59.253 -0.353 RESID 57 (R): CB 29.600 29.600 29.895 -0.295 RESID 57 (R): H 7.990 7.990 7.950 0.040 RESID 58 (S): N 113.600 113.600 114.401 -0.801 RESID 58 (S): HA 4.330 4.330 4.350 -0.020 RESID 58 (S): CA 60.700 60.700 61.054 -0.354 RESID 58 (S): CB 62.800 62.800 63.733 -0.933 RESID 58 (S): H 8.000 8.000 7.682 0.318 RESID 59 (L): N 120.600 120.600 121.978 -1.378 RESID 59 (L): HA 4.400 4.400 4.139 0.261 RESID 59 (L): CA 56.100 56.100 57.331 -1.231 RESID 59 (L): CB 43.300 43.300 40.884 2.416 RESID 59 (L): H 7.510 7.510 7.664 -0.154 RESID 60 (E): N 118.700 118.700 120.399 -1.699 RESID 60 (E): H 7.340 7.340 7.821 -0.481 RESID 61 (P): HA 4.410 4.410 4.220 0.190 RESID 61 (P): CA 65.600 65.600 65.659 -0.059 RESID 61 (P): CB 30.900 30.900 31.425 -0.525 RESID 62 (Q): N 115.100 115.100 118.442 -3.342 RESID 62 (Q): HA 4.200 4.200 4.033 0.167 RESID 62 (Q): CA 58.100 58.100 59.405 -1.305 RESID 62 (Q): CB 28.500 28.500 28.588 -0.088 RESID 62 (Q): H 7.120 7.120 8.186 -1.066 RESID 63 (L): N 120.000 120.000 119.046 0.954 RESID 63 (L): HA 3.990 3.990 4.172 -0.182 RESID 63 (L): CA 57.400 57.400 57.263 0.138 RESID 63 (L): CB 41.400 41.400 41.893 -0.493 RESID 63 (L): H 8.150 8.150 8.399 -0.249 RESID 64 (E): N 119.000 119.000 120.382 -1.382 RESID 64 (E): HA 3.840 3.840 4.007 -0.167 RESID 64 (E): CA 59.600 59.600 60.090 -0.490 RESID 64 (E): CB 29.400 29.400 29.434 -0.034 RESID 64 (E): H 8.280 8.280 8.546 -0.266 RESID 65 (K): N 117.000 117.000 121.241 -4.241 RESID 65 (K): HA 4.080 4.080 4.087 -0.007 RESID 65 (K): CA 59.100 59.100 59.356 -0.256 RESID 65 (K): CB 32.000 32.000 32.471 -0.471 RESID 65 (K): H 7.170 7.170 8.132 -0.962 RESID 66 (L): N 119.700 119.700 119.000 0.700 RESID 66 (L): HA 4.210 4.210 3.942 0.268 RESID 66 (L): CA 57.900 57.900 57.594 0.306 RESID 66 (L): CB 41.700 41.700 41.672 0.028 RESID 66 (L): H 7.650 7.650 8.239 -0.589 RESID 67 (A): N 120.800 120.800 122.894 -2.094 RESID 67 (A): HA 3.860 3.860 3.962 -0.102 RESID 67 (A): CA 54.700 54.700 55.254 -0.554 RESID 67 (A): CB 18.100 18.100 18.343 -0.243 RESID 67 (A): H 8.470 8.470 8.415 0.055 RESID 68 (Q): N 113.200 113.200 116.486 -3.286 RESID 68 (Q): HA 4.060 4.060 4.003 0.057 RESID 68 (Q): CA 57.700 57.700 58.111 -0.411 RESID 68 (Q): CB 28.900 28.900 28.893 0.007 RESID 68 (Q): H 7.370 7.370 8.058 -0.688 RESID 69 (Q): N 119.500 119.500 117.740 1.760 RESID 69 (Q): HA 4.030 4.030 4.109 -0.079 RESID 69 (Q): CA 57.900 57.900 57.663 0.237 RESID 69 (Q): CB 29.000 29.000 28.889 0.111 RESID 69 (Q): H 7.960 7.960 7.805 0.155 RESID 70 (Y): N 117.200 117.200 115.407 1.793 RESID 70 (Y): HA 4.990 4.990 4.904 0.086 RESID 70 (Y): CB 57.200 57.200 38.468 18.732 RESID 70 (Y): H 7.970 7.970 8.396 -0.426 RESID 71 (T): N 112.100 112.100 116.702 -4.602 RESID 71 (T): HA 4.190 4.190 4.299 -0.109 RESID 71 (T): CA 64.800 64.800 65.049 -0.249 RESID 71 (T): CB 69.300 69.300 68.576 0.724 RESID 71 (T): H 7.100 7.100 8.050 -0.950 RESID 72 (E): N 117.400 117.400 119.739 -2.339 RESID 72 (E): HA 4.300 4.300 4.104 0.196 RESID 72 (E): CA 58.200 58.200 58.944 -0.744 RESID 72 (E): CB 30.200 30.200 29.539 0.661 RESID 72 (E): H 8.620 8.620 8.909 -0.289 RESID 73 (N): N 113.100 113.100 114.047 -0.947 RESID 73 (N): HA 5.000 5.000 4.957 0.043 RESID 73 (N): CA 54.100 54.100 53.060 1.040 RESID 73 (N): CB 41.300 41.300 41.471 -0.171 RESID 73 (N): H 8.030 8.030 8.322 -0.292 RESID 74 (V): N 119.300 119.300 121.035 -1.735 RESID 74 (V): HA 5.550 5.550 5.023 0.527 RESID 74 (V): CA 60.000 60.000 60.786 -0.786 RESID 74 (V): CB 35.900 35.900 34.979 0.921 RESID 74 (V): H 7.920 7.920 8.207 -0.287 RESID 75 (K): N 127.500 127.500 125.469 2.031 RESID 75 (K): HA 4.560 4.560 4.764 -0.204 RESID 75 (K): CA 54.200 54.200 54.233 -0.032 RESID 75 (K): CB 36.400 36.400 36.431 -0.031 RESID 75 (K): H 8.690 8.690 9.008 -0.318 RESID 76 (I): N 123.000 123.000 123.696 -0.696 RESID 76 (I): HA 4.600 4.600 5.007 -0.407 RESID 76 (I): CA 60.500 60.500 60.226 0.274 RESID 76 (I): CB 38.600 38.600 39.481 -0.881 RESID 76 (I): H 8.760 8.760 8.637 0.123 RESID 77 (Y): N 124.500 124.500 125.530 -1.030 RESID 77 (Y): HA 5.680 5.680 5.239 0.441 RESID 77 (Y): CA 55.700 55.700 56.015 -0.315 RESID 77 (Y): CB 43.700 43.700 43.004 0.696 RESID 77 (Y): H 9.060 9.060 9.326 -0.266 RESID 80 (N): HA 4.890 4.890 4.750 0.140 RESID 80 (N): CB 36.900 36.900 40.053 -3.153 RESID 81 (I): HA 4.980 4.980 4.312 0.668 RESID 81 (I): CA 62.600 62.600 60.560 2.040 RESID 82 (E): HA 4.220 4.220 4.078 0.142 RESID 82 (E): CA 58.900 58.900 58.861 0.039 RESID 82 (E): CB 29.700 29.700 29.528 0.172 RESID 83 (D): N 113.800 113.800 118.575 -4.775 RESID 83 (D): CA 53.800 53.800 54.478 -0.678 RESID 83 (D): CB 42.900 42.900 40.943 1.957 RESID 83 (D): H 6.780 6.780 8.150 -1.370 RESID 84 (N): N 118.400 118.400 118.133 0.267 RESID 84 (N): HA 5.030 5.030 4.811 0.219 RESID 84 (N): CA 53.800 53.800 53.017 0.783 RESID 84 (N): CB 41.700 41.700 39.258 2.442 RESID 84 (N): H 7.590 7.590 7.858 -0.268 RESID 85 (Q): N 122.200 122.200 123.106 -0.906 RESID 85 (Q): HA 4.730 4.730 4.428 0.302 RESID 85 (Q): CA 56.300 56.300 56.279 0.021 RESID 85 (Q): CB 30.800 30.800 29.965 0.835 RESID 85 (Q): H 9.040 9.040 8.722 0.318 RESID 86 (D): N 126.100 126.100 122.491 3.609 RESID 86 (D): HA 4.410 4.410 4.285 0.125 RESID 86 (D): CA 58.800 58.800 58.271 0.529 RESID 86 (D): CB 40.200 40.200 40.200 0.000 RESID 86 (D): H 10.270 10.270 8.549 1.721 RESID 87 (V): N 123.900 123.900 119.239 4.661 RESID 87 (V): HA 3.500 3.500 3.634 -0.134 RESID 87 (V): CA 66.700 66.700 66.061 0.639 RESID 87 (V): CB 30.600 30.600 31.450 -0.850 RESID 87 (V): H 8.130 8.130 7.572 0.558 RESID 88 (A): N 121.700 121.700 121.742 -0.042 RESID 88 (A): HA 3.520 3.520 3.983 -0.463 RESID 88 (A): CA 55.000 55.000 55.268 -0.268 RESID 88 (A): CB 17.400 17.400 17.974 -0.574 RESID 88 (A): H 9.240 9.240 7.977 1.263 RESID 89 (T): N 113.300 113.300 115.000 -1.700 RESID 89 (T): HA 3.960 3.960 3.890 0.070 RESID 89 (T): CA 66.500 66.500 66.165 0.335 RESID 89 (T): CB 68.600 68.600 68.737 -0.137 RESID 89 (T): H 8.010 8.010 8.021 -0.011 RESID 90 (Q): N 123.700 123.700 119.413 4.287 RESID 90 (Q): HA 3.850 3.850 4.111 -0.261 RESID 90 (Q): CA 59.000 59.000 58.167 0.833 RESID 90 (Q): CB 28.100 28.100 28.749 -0.649 RESID 90 (Q): H 8.210 8.210 8.105 0.105 RESID 91 (Y): N 112.700 112.700 116.619 -3.919 RESID 91 (Y): HA 4.440 4.440 4.527 -0.087 RESID 91 (Y): CA 59.100 59.100 58.524 0.576 RESID 91 (Y): CB 38.600 38.600 38.843 -0.243 RESID 91 (Y): H 7.780 7.780 8.135 -0.355 RESID 92 (G): N 110.000 110.000 109.217 0.783 RESID 92 (G): CA 47.200 47.200 45.293 1.907 RESID 92 (G): H 7.660 7.660 7.999 -0.339 RESID 93 (V): N 121.400 121.400 120.521 0.879 RESID 93 (V): HA 3.880 3.880 3.911 -0.031 RESID 93 (V): CA 63.000 63.000 62.660 0.340 RESID 93 (V): CB 30.600 30.600 30.378 0.223 RESID 93 (V): H 8.570 8.570 7.843 0.727 RESID 94 (S): N 122.700 122.700 122.558 0.142 RESID 94 (S): HA 4.510 4.510 4.417 0.093 RESID 94 (S): CA 57.700 57.700 59.316 -1.616 RESID 94 (S): CB 64.300 64.300 64.131 0.169 RESID 94 (S): H 8.460 8.460 8.206 0.254 RESID 95 (A): N 125.000 125.000 124.836 0.164 RESID 95 (A): HA 4.650 4.650 4.489 0.161 RESID 95 (A): CA 51.500 51.500 51.452 0.048 RESID 95 (A): CB 21.300 21.300 20.078 1.222 RESID 95 (A): H 7.870 7.870 8.014 -0.144 RESID 96 (I): N 113.200 113.200 120.417 -7.217 RESID 96 (I): H 8.420 8.420 8.649 -0.229 RESID 98 (T): HA 5.180 5.180 5.155 0.025 RESID 98 (T): CA 63.600 63.600 61.742 1.858 RESID 98 (T): CB 73.400 73.400 73.029 0.371 RESID 99 (I): N 126.500 126.500 125.409 1.091 RESID 99 (I): HA 5.600 5.600 4.811 0.789 RESID 99 (I): CA 58.500 58.500 60.122 -1.622 RESID 99 (I): CB 40.100 40.100 40.325 -0.225 RESID 99 (I): H 9.300 9.300 9.034 0.266 RESID 100 (L): N 125.700 125.700 128.181 -2.481 RESID 100 (L): HA 5.140 5.140 4.545 0.595 RESID 100 (L): CA 53.200 53.200 54.224 -1.024 RESID 100 (L): CB 46.000 46.000 42.986 3.014 RESID 100 (L): H 9.100 9.100 9.157 -0.057 RESID 101 (M): N 117.800 117.800 120.648 -2.848 RESID 101 (M): HA 5.870 5.870 4.834 1.036 RESID 101 (M): CA 54.500 54.500 55.009 -0.509 RESID 101 (M): CB 34.200 34.200 34.404 -0.204 RESID 101 (M): H 8.110 8.110 8.367 -0.257 RESID 102 (F): N 123.300 123.300 118.750 4.550 RESID 102 (F): HA 5.580 5.580 4.944 0.636 RESID 102 (F): CA 56.100 56.100 56.777 -0.677 RESID 102 (F): CB 45.000 45.000 44.064 0.936 RESID 102 (F): H 9.970 9.970 8.989 0.981 RESID 103 (K): N 117.000 117.000 120.494 -3.494 RESID 103 (K): HA 4.590 4.590 4.950 -0.360 RESID 103 (K): CA 57.600 57.600 55.922 1.678 RESID 103 (K): CB 36.900 36.900 35.079 1.821 RESID 103 (K): H 8.640 8.640 9.048 -0.408 RESID 104 (N): N 130.400 130.400 126.498 3.902 RESID 104 (N): CA 54.300 54.300 54.186 0.114 RESID 104 (N): CB 37.100 37.100 37.071 0.029 RESID 104 (N): H 10.180 10.180 9.118 1.062 RESID 105 (G): N 103.900 103.900 103.854 0.046 RESID 105 (G): CA 46.100 46.100 45.343 0.757 RESID 105 (G): H 9.840 9.840 8.623 1.217 RESID 106 (K): N 120.300 120.300 122.262 -1.962 RESID 106 (K): HA 4.730 4.730 4.425 0.305 RESID 106 (K): CA 54.500 54.500 55.953 -1.453 RESID 106 (K): CB 34.400 34.400 33.782 0.618 RESID 106 (K): H 7.840 7.840 7.775 0.065 RESID 107 (K): N 124.800 124.800 124.187 0.613 RESID 107 (K): HA 3.620 3.620 4.351 -0.731 RESID 107 (K): CA 56.600 56.600 56.933 -0.333 RESID 107 (K): CB 31.600 31.600 32.861 -1.261 RESID 107 (K): H 8.870 8.870 8.471 0.399 RESID 108 (L): N 128.900 128.900 123.164 5.736 RESID 108 (L): HA 4.440 4.440 4.632 -0.192 RESID 108 (L): CA 55.300 55.300 52.865 2.435 RESID 108 (L): CB 44.200 44.200 45.811 -1.611 RESID 108 (L): H 9.300 9.300 8.339 0.961 RESID 109 (S): N 109.000 109.000 115.756 -6.756 RESID 109 (S): HA 4.550 4.550 4.429 0.121 RESID 109 (S): CA 57.200 57.200 58.735 -1.535 RESID 109 (S): CB 64.500 64.500 64.070 0.430 RESID 109 (S): H 7.260 7.260 8.385 -1.125 RESID 110 (Q): N 120.300 120.300 119.465 0.835 RESID 110 (Q): HA 5.220 5.220 4.882 0.338 RESID 110 (Q): CA 54.500 54.500 54.764 -0.264 RESID 110 (Q): CB 31.900 31.900 32.205 -0.305 RESID 110 (Q): H 8.250 8.250 8.267 -0.017 RESID 111 (V): N 124.000 124.000 128.649 -4.649 RESID 111 (V): HA 4.340 4.340 4.289 0.051 RESID 111 (V): CA 61.800 61.800 61.656 0.144 RESID 111 (V): CB 34.700 34.700 32.539 2.161 RESID 111 (V): H 9.260 9.260 9.126 0.134 RESID 112 (I): N 129.700 129.700 129.815 -0.115 RESID 112 (I): CA 61.300 61.300 60.925 0.375 RESID 112 (I): CB 38.900 38.900 37.364 1.536 RESID 112 (I): H 8.990 8.990 8.495 0.495 RESID 113 (G): N 115.300 115.300 116.152 -0.852 RESID 113 (G): CA 43.800 43.800 44.675 -0.875 RESID 113 (G): H 8.420 8.420 8.547 -0.127 RESID 114 (A): N 120.400 120.400 123.948 -3.548 RESID 114 (A): HA 4.380 4.380 4.340 0.040 RESID 114 (A): CA 50.600 50.600 51.744 -1.144 RESID 114 (A): CB 18.600 18.600 18.278 0.322 RESID 114 (A): H 8.400 8.400 8.573 -0.173 RESID 115 (D): N 120.700 120.700 122.839 -2.139 RESID 115 (D): HA 4.770 4.770 4.873 -0.103 RESID 115 (D): CA 52.500 52.500 52.989 -0.489 RESID 115 (D): CB 40.700 40.700 42.458 -1.758 RESID 115 (D): H 7.600 7.600 8.018 -0.418 RESID 116 (I): N 125.900 125.900 126.174 -0.274 RESID 116 (I): HA 4.020 4.020 3.880 0.140 RESID 116 (I): CA 60.900 60.900 63.515 -2.615 RESID 116 (I): CB 38.500 38.500 37.946 0.555 RESID 116 (I): H 8.560 8.560 8.493 0.067 RESID 117 (S): N 117.900 117.900 115.507 2.393 RESID 117 (S): HA 4.190 4.190 4.105 0.085 RESID 117 (S): CA 61.800 61.800 61.946 -0.146 RESID 117 (S): CB 62.000 62.000 62.408 -0.409 RESID 117 (S): H 8.330 8.330 8.185 0.145 RESID 118 (K): N 123.300 123.300 122.964 0.336 RESID 118 (K): HA 4.220 4.220 4.142 0.078 RESID 118 (K): CA 57.900 57.900 58.372 -0.472 RESID 118 (K): CB 32.400 32.400 31.928 0.472 RESID 118 (K): H 7.500 7.500 8.088 -0.588 RESID 119 (I): N 119.000 119.000 120.527 -1.527 RESID 119 (I): HA 3.440 3.440 3.667 -0.227 RESID 119 (I): CA 66.300 66.300 66.023 0.277 RESID 119 (I): CB 37.800 37.800 38.017 -0.217 RESID 119 (I): H 7.620 7.620 8.081 -0.461 RESID 120 (I): N 118.800 118.800 119.427 -0.627 RESID 120 (I): HA 3.440 3.440 3.553 -0.113 RESID 120 (I): CA 66.300 66.300 64.865 1.435 RESID 120 (I): CB 38.300 38.300 37.872 0.428 RESID 120 (I): H 8.400 8.400 8.444 -0.044 RESID 121 (S): N 113.900 113.900 116.095 -2.195 RESID 121 (S): HA 4.190 4.190 4.013 0.177 RESID 121 (S): CA 62.100 62.100 62.466 -0.366 RESID 121 (S): CB 62.500 62.500 62.974 -0.474 RESID 121 (S): H 7.930 7.930 8.233 -0.303 RESID 122 (E): N 119.400 119.400 120.840 -1.440 RESID 122 (E): HA 4.150 4.150 4.016 0.134 RESID 122 (E): CA 58.600 58.600 58.895 -0.295 RESID 122 (E): CB 29.100 29.100 29.241 -0.141 RESID 122 (E): H 8.000 8.000 7.963 0.037 RESID 123 (I): N 121.600 121.600 120.868 0.732 RESID 123 (I): HA 3.380 3.380 3.433 -0.053 RESID 123 (I): CA 66.100 66.100 65.471 0.629 RESID 123 (I): CB 37.800 37.800 37.284 0.516 RESID 123 (I): H 8.350 8.350 8.286 0.064 RESID 124 (N): N 116.000 116.000 117.181 -1.181 RESID 124 (N): HA 4.330 4.330 4.295 0.035 RESID 124 (N): CA 56.000 56.000 56.113 -0.113 RESID 124 (N): CB 37.700 37.700 38.097 -0.397 RESID 124 (N): H 8.240 8.240 8.247 -0.007 RESID 125 (N): N 115.400 115.400 119.418 -4.018 RESID 125 (N): HA 4.640 4.640 4.527 0.113 RESID 125 (N): CA 54.400 54.400 55.511 -1.111 RESID 125 (N): CB 39.200 39.200 38.510 0.690 RESID 125 (N): H 7.950 7.950 8.351 -0.401 RESID 126 (N): N 115.400 115.400 115.771 -0.371 RESID 126 (N): HA 5.030 5.030 4.640 0.390 RESID 126 (N): CA 54.300 54.300 55.758 -1.458 RESID 126 (N): CB 42.300 42.300 39.824 2.476 RESID 126 (N): H 7.710 7.710 8.089 -0.379 RESID 127 (I): N 117.300 117.300 116.687 0.613 RESID 127 (I): HA 4.320 4.320 4.010 0.310 RESID 127 (I): CA 62.300 62.300 62.883 -0.583 RESID 127 (I): CB 39.300 39.300 39.074 0.226 RESID 127 (I): H 7.520 7.520 7.968 -0.448 N HA C CA CB H RESID 11 (T): -7.158 ----- ----- -0.611 -0.065 -0.227 RESID 12 (L): -1.342 ----- ----- -0.230 1.469 -0.208 RESID 13 (E): -4.137 -0.181 ----- 1.371 1.364 0.138 RESID 14 (A): -4.563 -0.133 ----- ----- 1.113 0.267 RESID 15 (Q): -1.943 ----- ----- 0.576 ----- 0.439 RESID 16 (T): 2.238 ----- ----- 0.459 0.428 0.086 RESID 17 (Q): 1.454 ----- ----- -0.471 1.256 -0.027 RESID 18 (G): -3.682 ----- ----- 1.839 ----- 0.421 RESID 19 (P): ----- 0.024 ----- 1.259 -0.275 ----- RESID 20 (G): -1.558 ----- ----- -0.359 ----- -0.436 RESID 21 (S): -3.250 0.039 ----- -1.469 2.652 -0.340 RESID 22 (M): 5.134 -0.152 ----- 0.982 -1.021 1.491 RESID 23 (I): -0.789 -0.285 ----- 0.951 1.304 0.974 RESID 24 (E): 0.588 0.292 ----- -0.225 0.873 -0.114 RESID 25 (Q): 3.837 -0.063 ----- 1.349 -0.494 0.504 RESID 26 (I): 1.063 0.020 ----- 0.592 0.637 -0.037 RESID 27 (G): -0.960 ----- ----- -0.982 ----- -0.413 RESID 28 (D): -0.033 0.094 ----- 0.657 1.366 -0.519 RESID 29 (S): -1.242 0.019 ----- 0.337 -0.302 0.433 RESID 30 (E): -2.167 0.346 ----- -1.078 2.224 0.217 RESID 31 (F): -0.185 -0.357 ----- 0.336 1.947 -0.251 RESID 32 (D): 0.985 0.758 ----- -1.899 -0.171 0.174 RESID 33 (N): -0.615 -0.208 ----- 0.541 0.844 0.320 RESID 34 (K): -5.698 -0.008 ----- -1.206 1.157 -0.336 RESID 35 (V): -1.290 0.698 ----- -1.065 1.340 -0.148 RESID 36 (T): -1.022 -0.330 ----- 0.626 -0.123 -1.192 RESID 37 (S): -3.779 0.151 ----- 0.256 0.727 0.430 RESID 38 (C): 0.106 -0.251 ----- 1.390 -0.198 -0.560 RESID 39 (N): 2.622 0.566 ----- -2.651 -0.080 0.111 RESID 40 (D): 2.290 -0.117 ----- -0.440 -0.304 -0.190 RESID 41 (N): -2.561 -0.131 ----- 0.240 -0.441 1.153 RESID 42 (I): 1.475 -0.202 ----- -0.346 0.638 0.240 RESID 43 (L): -1.966 ----- ----- 0.087 -0.145 -0.886 RESID 44 (I): 1.355 0.174 ----- 1.082 3.566 0.841 RESID 45 (L): -0.323 0.341 ----- -0.207 1.334 0.423 RESID 46 (V): -1.461 -0.358 ----- 1.142 0.211 0.399 RESID 47 (D): 0.085 0.279 ----- 0.011 -3.965 0.784 RESID 48 (F): 1.052 ----- ----- ----- ----- 0.506 RESID 55 (P): ----- 0.097 ----- 0.631 0.970 ----- RESID 56 (C): -7.090 ----- ----- 2.720 8.437 0.381 RESID 57 (R): -0.426 ----- ----- -0.353 -0.295 0.040 RESID 58 (S): -0.801 -0.020 ----- -0.354 -0.933 0.318 RESID 59 (L): -1.378 0.261 ----- -1.231 2.416 -0.154 RESID 60 (E): -1.699 ----- ----- ----- ----- -0.481 RESID 61 (P): ----- 0.190 ----- -0.059 -0.525 ----- RESID 62 (Q): -3.342 0.167 ----- -1.305 -0.088 -1.066 RESID 63 (L): 0.954 -0.182 ----- 0.138 -0.493 -0.249 RESID 64 (E): -1.382 -0.167 ----- -0.490 -0.034 -0.266 RESID 65 (K): -4.241 -0.007 ----- -0.256 -0.471 -0.962 RESID 66 (L): 0.700 0.268 ----- 0.306 0.028 -0.589 RESID 67 (A): -2.094 -0.102 ----- -0.554 -0.243 0.055 RESID 68 (Q): -3.286 0.057 ----- -0.411 0.007 -0.688 RESID 69 (Q): 1.760 -0.079 ----- 0.237 0.111 0.155 RESID 70 (Y): 1.793 0.086 ----- ----- 18.732 -0.426 RESID 71 (T): -4.602 -0.109 ----- -0.249 0.724 -0.950 RESID 72 (E): -2.339 0.196 ----- -0.744 0.661 -0.289 RESID 73 (N): -0.947 0.043 ----- 1.040 -0.171 -0.292 RESID 74 (V): -1.735 0.527 ----- -0.786 0.921 -0.287 RESID 75 (K): 2.031 -0.204 ----- -0.032 -0.031 -0.318 RESID 76 (I): -0.696 -0.407 ----- 0.274 -0.881 0.123 RESID 77 (Y): -1.030 0.441 ----- -0.315 0.696 -0.266 RESID 80 (N): ----- 0.140 ----- ----- -3.153 ----- RESID 81 (I): ----- 0.668 ----- 2.040 ----- ----- RESID 82 (E): ----- 0.142 ----- 0.039 0.172 ----- RESID 83 (D): -4.775 ----- ----- -0.678 1.957 -1.370 RESID 84 (N): 0.267 0.219 ----- 0.783 2.442 -0.268 RESID 85 (Q): -0.906 0.302 ----- 0.021 0.835 0.318 RESID 86 (D): 3.609 0.125 ----- 0.529 0.000 1.721 RESID 87 (V): 4.661 -0.134 ----- 0.639 -0.850 0.558 RESID 88 (A): -0.042 -0.463 ----- -0.268 -0.574 1.263 RESID 89 (T): -1.700 0.070 ----- 0.335 -0.137 -0.011 RESID 90 (Q): 4.287 -0.261 ----- 0.833 -0.649 0.105 RESID 91 (Y): -3.919 -0.087 ----- 0.576 -0.243 -0.355 RESID 92 (G): 0.783 ----- ----- 1.907 ----- -0.339 RESID 93 (V): 0.879 -0.031 ----- 0.340 0.223 0.727 RESID 94 (S): 0.142 0.093 ----- -1.616 0.169 0.254 RESID 95 (A): 0.164 0.161 ----- 0.048 1.222 -0.144 RESID 96 (I): -7.217 ----- ----- ----- ----- -0.229 RESID 98 (T): ----- 0.025 ----- 1.858 0.371 ----- RESID 99 (I): 1.091 0.789 ----- -1.622 -0.225 0.266 RESID 100 (L): -2.481 0.595 ----- -1.024 3.014 -0.057 RESID 101 (M): -2.848 1.036 ----- -0.509 -0.204 -0.257 RESID 102 (F): 4.550 0.636 ----- -0.677 0.936 0.981 RESID 103 (K): -3.494 -0.360 ----- 1.678 1.821 -0.408 RESID 104 (N): 3.902 ----- ----- 0.114 0.029 1.062 RESID 105 (G): 0.046 ----- ----- 0.757 ----- 1.217 RESID 106 (K): -1.962 0.305 ----- -1.453 0.618 0.065 RESID 107 (K): 0.613 -0.731 ----- -0.333 -1.261 0.399 RESID 108 (L): 5.736 -0.192 ----- 2.435 -1.611 0.961 RESID 109 (S): -6.756 0.121 ----- -1.535 0.430 -1.125 RESID 110 (Q): 0.835 0.338 ----- -0.264 -0.305 -0.017 RESID 111 (V): -4.649 0.051 ----- 0.144 2.161 0.134 RESID 112 (I): -0.115 ----- ----- 0.375 1.536 0.495 RESID 113 (G): -0.852 ----- ----- -0.875 ----- -0.127 RESID 114 (A): -3.548 0.040 ----- -1.144 0.322 -0.173 RESID 115 (D): -2.139 -0.103 ----- -0.489 -1.758 -0.418 RESID 116 (I): -0.274 0.140 ----- -2.615 0.555 0.067 RESID 117 (S): 2.393 0.085 ----- -0.146 -0.409 0.145 RESID 118 (K): 0.336 0.078 ----- -0.472 0.472 -0.588 RESID 119 (I): -1.527 -0.227 ----- 0.277 -0.217 -0.461 RESID 120 (I): -0.627 -0.113 ----- 1.435 0.428 -0.044 RESID 121 (S): -2.195 0.177 ----- -0.366 -0.474 -0.303 RESID 122 (E): -1.440 0.134 ----- -0.295 -0.141 0.037 RESID 123 (I): 0.732 -0.053 ----- 0.629 0.516 0.064 RESID 124 (N): -1.181 0.035 ----- -0.113 -0.397 -0.007 RESID 125 (N): -4.018 0.113 ----- -1.111 0.690 -0.401 RESID 126 (N): -0.371 0.390 ----- -1.458 2.476 -0.379 RESID 127 (I): 0.613 0.310 ----- -0.583 0.226 -0.448 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 102 Average Difference: 0.798 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 100 Average Difference: -0.090 +/- 0.318 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: 0.996 ppm Count: 103 Average Difference: 0.006 +/- 1.000 ppm DATA CS_STAT_INFO CB RMS: 2.400 ppm Count: 97 Average Difference: -0.613 +/- 2.332 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 102 Average Difference: -0.008 +/- 0.565 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 107.911 1.889 RESID 10 (G): CA 45.100 45.100 45.604 -0.504 RESID 10 (G): H 8.490 8.490 8.671 -0.181 RESID 11 (T): N 113.600 113.600 116.709 -3.109 RESID 11 (T): CA 62.100 62.100 58.863 3.237 RESID 11 (T): CB 69.900 69.900 70.763 -0.863 RESID 11 (T): H 8.100 8.100 8.054 0.046 RESID 12 (L): N 124.000 124.000 122.844 1.156 RESID 12 (L): CA 55.300 55.300 55.285 0.015 RESID 12 (L): CB 42.200 42.200 44.114 -1.914 RESID 12 (L): H 8.390 8.390 8.727 -0.337 RESID 13 (E): N 121.400 121.400 119.937 1.463 RESID 13 (E): HA 4.220 4.220 4.465 -0.245 RESID 13 (E): CA 56.900 56.900 54.843 2.057 RESID 13 (E): CB 29.900 29.900 32.707 -2.807 RESID 13 (E): H 8.440 8.440 8.139 0.301 RESID 14 (A): N 124.200 124.200 125.112 -0.912 RESID 14 (A): HA 4.300 4.300 4.273 0.027 RESID 14 (A): CB 19.100 19.100 19.542 -0.442 RESID 14 (A): H 8.290 8.290 8.271 0.019 RESID 15 (Q): N 119.000 119.000 123.217 -4.217 RESID 15 (Q): CA 55.800 55.800 54.940 0.861 RESID 15 (Q): H 8.380 8.380 8.279 0.101 RESID 16 (T): N 114.800 114.800 112.275 2.525 RESID 16 (T): CA 62.000 62.000 62.541 -0.541 RESID 16 (T): CB 69.900 69.900 69.497 0.403 RESID 16 (T): H 8.190 8.190 8.362 -0.172 RESID 17 (Q): N 122.300 122.300 119.686 2.614 RESID 17 (Q): CA 55.700 55.700 55.462 0.238 RESID 17 (Q): CB 29.200 29.200 30.265 -1.065 RESID 17 (Q): H 8.450 8.450 7.733 0.717 RESID 18 (G): N 110.500 110.500 106.973 3.527 RESID 18 (G): CA 44.500 44.500 43.733 0.767 RESID 18 (G): H 8.370 8.370 8.417 -0.047 RESID 19 (P): HA 4.440 4.440 4.357 0.083 RESID 19 (P): CA 63.400 63.400 63.317 0.083 RESID 19 (P): CB 32.100 32.100 32.055 0.045 RESID 20 (G): N 109.800 109.800 108.735 1.065 RESID 20 (G): CA 45.000 45.000 45.224 -0.224 RESID 20 (G): H 8.620 8.620 8.322 0.298 RESID 21 (S): N 114.600 114.600 116.903 -2.303 RESID 21 (S): HA 4.510 4.510 4.720 -0.210 RESID 21 (S): CA 57.400 57.400 56.798 0.602 RESID 21 (S): CB 64.000 64.000 65.539 -1.539 RESID 21 (S): H 8.100 8.100 7.625 0.475 RESID 22 (M): N 124.500 124.500 119.479 5.021 RESID 22 (M): HA 4.470 4.470 4.336 0.134 RESID 22 (M): CA 55.800 55.800 55.725 0.075 RESID 22 (M): CB 32.600 32.600 32.312 0.288 RESID 22 (M): H 9.480 9.480 8.615 0.865 RESID 23 (I): N 122.400 122.400 118.905 3.495 RESID 23 (I): HA 4.020 4.020 4.141 -0.121 RESID 23 (I): CA 60.500 60.500 58.639 1.861 RESID 23 (I): CB 37.600 37.600 36.760 0.840 RESID 23 (I): H 8.510 8.510 7.465 1.045 RESID 24 (E): N 129.200 129.200 127.933 1.267 RESID 24 (E): HA 4.370 4.370 4.338 0.032 RESID 24 (E): CA 56.300 56.300 56.033 0.267 RESID 24 (E): CB 31.500 31.500 31.518 -0.018 RESID 24 (E): H 8.180 8.180 8.566 -0.386 RESID 25 (Q): N 124.600 124.600 120.607 3.993 RESID 25 (Q): HA 5.120 5.120 5.330 -0.210 RESID 25 (Q): CA 55.400 55.400 54.416 0.984 RESID 25 (Q): CB 30.500 30.500 30.772 -0.272 RESID 25 (Q): H 8.820 8.820 8.520 0.300 RESID 26 (I): N 118.700 118.700 117.919 0.781 RESID 26 (I): HA 4.820 4.820 4.710 0.110 RESID 26 (I): CA 59.400 59.400 59.138 0.262 RESID 26 (I): CB 42.900 42.900 41.428 1.472 RESID 26 (I): H 8.810 8.810 8.996 -0.186 RESID 27 (G): N 107.400 107.400 106.923 0.477 RESID 27 (G): CA 43.200 43.200 43.819 -0.619 RESID 27 (G): H 8.200 8.200 8.228 -0.028 RESID 28 (D): N 119.000 119.000 119.892 -0.892 RESID 28 (D): HA 4.420 4.420 4.367 0.053 RESID 28 (D): CA 57.900 57.900 57.948 -0.048 RESID 28 (D): CB 42.200 42.200 41.325 0.875 RESID 28 (D): H 8.130 8.130 8.864 -0.734 RESID 29 (S): N 112.100 112.100 114.332 -2.232 RESID 29 (S): HA 4.320 4.320 4.177 0.143 RESID 29 (S): CA 60.800 60.800 61.727 -0.927 RESID 29 (S): CB 62.700 62.700 63.172 -0.472 RESID 29 (S): H 8.750 8.750 8.313 0.437 RESID 30 (E): N 119.000 119.000 119.977 -0.977 RESID 30 (E): HA 4.590 4.590 4.379 0.211 RESID 30 (E): CA 56.300 56.300 57.977 -1.677 RESID 30 (E): CB 31.700 31.700 29.430 2.270 RESID 30 (E): H 7.660 7.660 8.614 -0.954 RESID 31 (F): N 121.100 121.100 122.257 -1.157 RESID 31 (F): HA 3.580 3.580 3.871 -0.291 RESID 31 (F): CA 63.200 63.200 61.818 1.382 RESID 31 (F): CB 40.800 40.800 38.970 1.830 RESID 31 (F): H 7.510 7.510 8.063 -0.553 RESID 32 (D): N 118.500 118.500 119.281 -0.781 RESID 32 (D): HA 4.650 4.650 3.960 0.690 RESID 32 (D): CA 56.700 56.700 58.136 -1.436 RESID 32 (D): CB 40.300 40.300 40.885 -0.585 RESID 32 (D): H 8.890 8.890 7.932 0.958 RESID 33 (N): N 117.100 117.100 118.088 -0.988 RESID 33 (N): HA 4.200 4.200 4.261 -0.061 RESID 33 (N): CA 56.100 56.100 55.873 0.227 RESID 33 (N): CB 39.100 39.100 38.626 0.474 RESID 33 (N): H 8.330 8.330 7.654 0.676 RESID 34 (K): N 112.900 112.900 118.848 -5.948 RESID 34 (K): HA 4.020 4.020 4.009 0.011 RESID 34 (K): CA 56.400 56.400 58.048 -1.648 RESID 34 (K): CB 33.100 33.100 31.660 1.440 RESID 34 (K): H 7.740 7.740 7.990 -0.250 RESID 35 (V): N 114.600 114.600 119.175 -4.575 RESID 35 (V): HA 4.060 4.060 3.493 0.567 RESID 35 (V): CA 63.800 63.800 66.105 -2.305 RESID 35 (V): CB 32.400 32.400 31.300 1.100 RESID 35 (V): H 7.690 7.690 7.950 -0.260 RESID 36 (T): N 110.000 110.000 112.281 -2.281 RESID 36 (T): HA 3.720 3.720 4.046 -0.326 RESID 36 (T): CA 65.300 65.300 64.860 0.440 RESID 36 (T): CB 68.200 68.200 68.603 -0.403 RESID 36 (T): H 7.030 7.030 8.349 -1.319 RESID 37 (S): N 113.600 113.600 116.986 -3.386 RESID 37 (S): HA 4.470 4.470 4.343 0.127 RESID 37 (S): CA 58.800 58.800 58.285 0.514 RESID 37 (S): CB 63.400 63.400 62.499 0.901 RESID 37 (S): H 8.350 8.350 8.035 0.315 RESID 38 (C): N 120.000 120.000 121.009 -1.009 RESID 38 (C): HA 4.080 4.080 4.338 -0.258 RESID 38 (C): CA 59.800 59.800 58.278 1.522 RESID 38 (C): CB 27.900 27.900 28.462 -0.562 RESID 38 (C): H 6.810 6.810 7.365 -0.555 RESID 39 (N): N 124.300 124.300 122.866 1.434 RESID 39 (N): HA 5.110 5.110 4.453 0.657 RESID 39 (N): CA 52.500 52.500 55.478 -2.978 RESID 39 (N): CB 38.600 38.600 38.892 -0.292 RESID 39 (N): H 8.750 8.750 8.547 0.203 RESID 40 (D): N 119.000 119.000 116.686 2.314 RESID 40 (D): HA 4.590 4.590 4.854 -0.264 RESID 40 (D): CA 53.400 53.400 53.559 -0.159 RESID 40 (D): CB 42.100 42.100 42.657 -0.558 RESID 40 (D): H 7.720 7.720 7.890 -0.170 RESID 41 (N): N 115.300 115.300 115.901 -0.601 RESID 41 (N): HA 4.180 4.180 4.314 -0.134 RESID 41 (N): CA 54.400 54.400 54.193 0.207 RESID 41 (N): CB 37.900 37.900 37.464 0.436 RESID 41 (N): H 9.750 9.750 8.581 1.169 RESID 42 (I): N 120.800 120.800 118.897 1.903 RESID 42 (I): HA 4.020 4.020 3.966 0.054 RESID 42 (I): CA 59.500 59.500 60.709 -1.209 RESID 42 (I): CB 37.500 37.500 37.112 0.388 RESID 42 (I): H 7.860 7.860 7.588 0.272 RESID 43 (L): N 128.500 128.500 129.290 -0.790 RESID 43 (L): CA 54.600 54.600 54.054 0.546 RESID 43 (L): CB 42.500 42.500 41.885 0.615 RESID 43 (L): H 8.140 8.140 8.599 -0.459 RESID 44 (I): N 128.800 128.800 126.938 1.862 RESID 44 (I): HA 5.050 5.050 5.194 -0.144 RESID 44 (I): CA 60.000 60.000 60.087 -0.087 RESID 44 (I): CB 40.100 40.100 40.547 -0.447 RESID 44 (I): H 9.650 9.650 9.139 0.511 RESID 45 (L): N 129.500 129.500 127.274 2.226 RESID 45 (L): HA 5.280 5.280 5.000 0.280 RESID 45 (L): CA 54.100 54.100 54.200 -0.100 RESID 45 (L): CB 45.000 45.000 44.861 0.139 RESID 45 (L): H 9.390 9.390 8.962 0.428 RESID 46 (V): N 120.100 120.100 123.043 -2.943 RESID 46 (V): HA 4.600 4.600 5.154 -0.554 RESID 46 (V): CA 61.300 61.300 61.117 0.183 RESID 46 (V): CB 33.600 33.600 33.617 -0.017 RESID 46 (V): H 9.450 9.450 9.286 0.164 RESID 47 (D): N 125.600 125.600 125.575 0.025 RESID 47 (D): HA 5.170 5.170 5.533 -0.363 RESID 47 (D): CA 52.000 52.000 51.758 0.242 RESID 47 (D): CB 38.600 38.600 43.603 -5.003 RESID 47 (D): H 9.280 9.280 8.731 0.549 RESID 48 (F): N 118.100 118.100 118.421 -0.321 RESID 48 (F): H 8.750 8.750 8.563 0.187 RESID 55 (P): HA 4.500 4.500 4.360 0.140 RESID 55 (P): CA 64.800 64.800 65.067 -0.267 RESID 55 (P): CB 32.300 32.300 31.283 1.017 RESID 56 (C): N 110.000 110.000 116.953 -6.953 RESID 56 (C): CA 64.600 64.600 62.157 2.443 RESID 56 (C): CB 34.700 34.700 26.152 8.548 RESID 56 (C): H 8.250 8.250 7.766 0.484 RESID 57 (R): N 120.300 120.300 120.371 -0.071 RESID 57 (R): CA 58.900 58.900 59.463 -0.563 RESID 57 (R): CB 29.600 29.600 29.948 -0.348 RESID 57 (R): H 7.990 7.990 7.866 0.124 RESID 58 (S): N 113.600 113.600 113.573 0.027 RESID 58 (S): HA 4.330 4.330 4.388 -0.058 RESID 58 (S): CA 60.700 60.700 60.169 0.531 RESID 58 (S): CB 62.800 62.800 63.560 -0.760 RESID 58 (S): H 8.000 8.000 7.648 0.352 RESID 59 (L): N 120.600 120.600 123.084 -2.484 RESID 59 (L): HA 4.400 4.400 3.957 0.443 RESID 59 (L): CA 56.100 56.100 58.066 -1.966 RESID 59 (L): CB 43.300 43.300 41.170 2.130 RESID 59 (L): H 7.510 7.510 8.154 -0.644 RESID 60 (E): N 118.700 118.700 118.385 0.315 RESID 60 (E): H 7.340 7.340 8.128 -0.788 RESID 61 (P): HA 4.410 4.410 4.501 -0.091 RESID 61 (P): CA 65.600 65.600 65.790 -0.190 RESID 61 (P): CB 30.900 30.900 31.361 -0.461 RESID 62 (Q): N 115.100 115.100 118.244 -3.144 RESID 62 (Q): HA 4.200 4.200 4.037 0.163 RESID 62 (Q): CA 58.100 58.100 59.220 -1.120 RESID 62 (Q): CB 28.500 28.500 28.460 0.040 RESID 62 (Q): H 7.120 7.120 8.205 -1.085 RESID 63 (L): N 120.000 120.000 120.290 -0.290 RESID 63 (L): HA 3.990 3.990 3.953 0.037 RESID 63 (L): CA 57.400 57.400 57.828 -0.428 RESID 63 (L): CB 41.400 41.400 41.555 -0.155 RESID 63 (L): H 8.150 8.150 8.481 -0.331 RESID 64 (E): N 119.000 119.000 119.572 -0.572 RESID 64 (E): HA 3.840 3.840 3.891 -0.051 RESID 64 (E): CA 59.600 59.600 59.881 -0.281 RESID 64 (E): CB 29.400 29.400 29.205 0.195 RESID 64 (E): H 8.280 8.280 8.528 -0.248 RESID 65 (K): N 117.000 117.000 120.998 -3.998 RESID 65 (K): HA 4.080 4.080 4.021 0.059 RESID 65 (K): CA 59.100 59.100 59.554 -0.455 RESID 65 (K): CB 32.000 32.000 32.418 -0.418 RESID 65 (K): H 7.170 7.170 7.993 -0.823 RESID 66 (L): N 119.700 119.700 118.891 0.809 RESID 66 (L): HA 4.210 4.210 4.232 -0.022 RESID 66 (L): CA 57.900 57.900 57.659 0.241 RESID 66 (L): CB 41.700 41.700 41.713 -0.013 RESID 66 (L): H 7.650 7.650 8.227 -0.577 RESID 67 (A): N 120.800 120.800 121.106 -0.306 RESID 67 (A): HA 3.860 3.860 3.954 -0.094 RESID 67 (A): CA 54.700 54.700 54.858 -0.159 RESID 67 (A): CB 18.100 18.100 18.477 -0.377 RESID 67 (A): H 8.470 8.470 8.420 0.050 RESID 68 (Q): N 113.200 113.200 117.205 -4.005 RESID 68 (Q): HA 4.060 4.060 4.005 0.055 RESID 68 (Q): CA 57.700 57.700 58.373 -0.673 RESID 68 (Q): CB 28.900 28.900 28.695 0.205 RESID 68 (Q): H 7.370 7.370 7.964 -0.594 RESID 69 (Q): N 119.500 119.500 120.393 -0.893 RESID 69 (Q): HA 4.030 4.030 3.989 0.041 RESID 69 (Q): CA 57.900 57.900 58.412 -0.512 RESID 69 (Q): CB 29.000 29.000 28.776 0.224 RESID 69 (Q): H 7.960 7.960 8.104 -0.144 RESID 70 (Y): N 117.200 117.200 114.987 2.213 RESID 70 (Y): HA 4.990 4.990 4.710 0.280 RESID 70 (Y): CB 57.200 57.200 38.368 18.832 RESID 70 (Y): H 7.970 7.970 8.350 -0.380 RESID 71 (T): N 112.100 112.100 115.772 -3.672 RESID 71 (T): HA 4.190 4.190 4.226 -0.036 RESID 71 (T): CA 64.800 64.800 65.349 -0.549 RESID 71 (T): CB 69.300 69.300 68.521 0.779 RESID 71 (T): H 7.100 7.100 7.497 -0.397 RESID 72 (E): N 117.400 117.400 119.425 -2.025 RESID 72 (E): HA 4.300 4.300 4.178 0.121 RESID 72 (E): CA 58.200 58.200 58.802 -0.602 RESID 72 (E): CB 30.200 30.200 29.815 0.385 RESID 72 (E): H 8.620 8.620 8.663 -0.043 RESID 73 (N): N 113.100 113.100 113.132 -0.032 RESID 73 (N): HA 5.000 5.000 5.013 -0.013 RESID 73 (N): CA 54.100 54.100 52.760 1.340 RESID 73 (N): CB 41.300 41.300 41.283 0.017 RESID 73 (N): H 8.030 8.030 8.307 -0.277 RESID 74 (V): N 119.300 119.300 120.580 -1.280 RESID 74 (V): HA 5.550 5.550 5.291 0.259 RESID 74 (V): CA 60.000 60.000 60.488 -0.488 RESID 74 (V): CB 35.900 35.900 34.540 1.360 RESID 74 (V): H 7.920 7.920 8.061 -0.141 RESID 75 (K): N 127.500 127.500 126.410 1.090 RESID 75 (K): HA 4.560 4.560 4.593 -0.033 RESID 75 (K): CA 54.200 54.200 54.892 -0.692 RESID 75 (K): CB 36.400 36.400 35.471 0.929 RESID 75 (K): H 8.690 8.690 8.893 -0.203 RESID 76 (I): N 123.000 123.000 126.384 -3.384 RESID 76 (I): HA 4.600 4.600 5.186 -0.586 RESID 76 (I): CA 60.500 60.500 59.718 0.782 RESID 76 (I): CB 38.600 38.600 40.855 -2.255 RESID 76 (I): H 8.760 8.760 8.578 0.182 RESID 77 (Y): N 124.500 124.500 124.620 -0.120 RESID 77 (Y): HA 5.680 5.680 5.010 0.670 RESID 77 (Y): CA 55.700 55.700 56.452 -0.752 RESID 77 (Y): CB 43.700 43.700 41.847 1.853 RESID 77 (Y): H 9.060 9.060 9.175 -0.115 RESID 80 (N): HA 4.890 4.890 4.701 0.189 RESID 80 (N): CB 36.900 36.900 40.621 -3.721 RESID 81 (I): HA 4.980 4.980 4.146 0.834 RESID 81 (I): CA 62.600 62.600 60.027 2.573 RESID 82 (E): HA 4.220 4.220 4.081 0.139 RESID 82 (E): CA 58.900 58.900 58.567 0.333 RESID 82 (E): CB 29.700 29.700 28.983 0.717 RESID 83 (D): N 113.800 113.800 116.865 -3.065 RESID 83 (D): CA 53.800 53.800 55.615 -1.815 RESID 83 (D): CB 42.900 42.900 40.453 2.447 RESID 83 (D): H 6.780 6.780 8.360 -1.580 RESID 84 (N): N 118.400 118.400 116.316 2.084 RESID 84 (N): HA 5.030 5.030 4.963 0.067 RESID 84 (N): CA 53.800 53.800 52.827 0.973 RESID 84 (N): CB 41.700 41.700 39.602 2.098 RESID 84 (N): H 7.590 7.590 8.012 -0.422 RESID 85 (Q): N 122.200 122.200 120.987 1.213 RESID 85 (Q): HA 4.730 4.730 4.149 0.581 RESID 85 (Q): CA 56.300 56.300 58.600 -2.300 RESID 85 (Q): CB 30.800 30.800 28.344 2.456 RESID 85 (Q): H 9.040 9.040 8.320 0.720 RESID 86 (D): N 126.100 126.100 121.558 4.542 RESID 86 (D): HA 4.410 4.410 4.337 0.073 RESID 86 (D): CA 58.800 58.800 57.486 1.314 RESID 86 (D): CB 40.200 40.200 40.750 -0.550 RESID 86 (D): H 10.270 10.270 7.766 2.504 RESID 87 (V): N 123.900 123.900 119.560 4.340 RESID 87 (V): HA 3.500 3.500 3.551 -0.051 RESID 87 (V): CA 66.700 66.700 65.903 0.797 RESID 87 (V): CB 30.600 30.600 31.438 -0.838 RESID 87 (V): H 8.130 8.130 7.512 0.618 RESID 88 (A): N 121.700 121.700 121.293 0.407 RESID 88 (A): HA 3.520 3.520 4.382 -0.862 RESID 88 (A): CA 55.000 55.000 56.099 -1.099 RESID 88 (A): CB 17.400 17.400 18.172 -0.772 RESID 88 (A): H 9.240 9.240 8.178 1.062 RESID 89 (T): N 113.300 113.300 113.405 -0.105 RESID 89 (T): HA 3.960 3.960 4.083 -0.123 RESID 89 (T): CA 66.500 66.500 65.539 0.961 RESID 89 (T): CB 68.600 68.600 68.392 0.208 RESID 89 (T): H 8.010 8.010 7.523 0.487 RESID 90 (Q): N 123.700 123.700 119.621 4.079 RESID 90 (Q): HA 3.850 3.850 4.048 -0.198 RESID 90 (Q): CA 59.000 59.000 58.295 0.705 RESID 90 (Q): CB 28.100 28.100 28.580 -0.480 RESID 90 (Q): H 8.210 8.210 8.063 0.147 RESID 91 (Y): N 112.700 112.700 116.551 -3.851 RESID 91 (Y): HA 4.440 4.440 4.447 -0.007 RESID 91 (Y): CA 59.100 59.100 59.183 -0.083 RESID 91 (Y): CB 38.600 38.600 39.093 -0.493 RESID 91 (Y): H 7.780 7.780 8.062 -0.282 RESID 92 (G): N 110.000 110.000 108.834 1.166 RESID 92 (G): CA 47.200 47.200 45.192 2.008 RESID 92 (G): H 7.660 7.660 7.782 -0.122 RESID 93 (V): N 121.400 121.400 118.818 2.582 RESID 93 (V): HA 3.880 3.880 3.944 -0.064 RESID 93 (V): CA 63.000 63.000 62.609 0.391 RESID 93 (V): CB 30.600 30.600 32.907 -2.307 RESID 93 (V): H 8.570 8.570 7.733 0.837 RESID 94 (S): N 122.700 122.700 122.667 0.033 RESID 94 (S): HA 4.510 4.510 4.315 0.195 RESID 94 (S): CA 57.700 57.700 59.630 -1.930 RESID 94 (S): CB 64.300 64.300 63.443 0.857 RESID 94 (S): H 8.460 8.460 8.478 -0.018 RESID 95 (A): N 125.000 125.000 120.437 4.563 RESID 95 (A): HA 4.650 4.650 4.438 0.212 RESID 95 (A): CA 51.500 51.500 51.112 0.388 RESID 95 (A): CB 21.300 21.300 20.197 1.103 RESID 95 (A): H 7.870 7.870 7.233 0.637 RESID 96 (I): N 113.200 113.200 118.937 -5.737 RESID 96 (I): H 8.420 8.420 8.431 -0.011 RESID 98 (T): HA 5.180 5.180 4.744 0.436 RESID 98 (T): CA 63.600 63.600 61.821 1.780 RESID 98 (T): CB 73.400 73.400 72.954 0.446 RESID 99 (I): N 126.500 126.500 124.834 1.666 RESID 99 (I): HA 5.600 5.600 4.686 0.914 RESID 99 (I): CA 58.500 58.500 60.215 -1.715 RESID 99 (I): CB 40.100 40.100 39.602 0.498 RESID 99 (I): H 9.300 9.300 9.141 0.159 RESID 100 (L): N 125.700 125.700 128.238 -2.538 RESID 100 (L): HA 5.140 5.140 4.479 0.661 RESID 100 (L): CA 53.200 53.200 53.985 -0.785 RESID 100 (L): CB 46.000 46.000 42.433 3.567 RESID 100 (L): H 9.100 9.100 9.176 -0.076 RESID 101 (M): N 117.800 117.800 121.574 -3.774 RESID 101 (M): HA 5.870 5.870 4.770 1.100 RESID 101 (M): CA 54.500 54.500 55.676 -1.176 RESID 101 (M): CB 34.200 34.200 34.172 0.028 RESID 101 (M): H 8.110 8.110 8.258 -0.148 RESID 102 (F): N 123.300 123.300 117.546 5.754 RESID 102 (F): HA 5.580 5.580 5.047 0.533 RESID 102 (F): CA 56.100 56.100 56.839 -0.739 RESID 102 (F): CB 45.000 45.000 44.154 0.846 RESID 102 (F): H 9.970 9.970 8.998 0.972 RESID 103 (K): N 117.000 117.000 120.689 -3.689 RESID 103 (K): HA 4.590 4.590 5.188 -0.598 RESID 103 (K): CA 57.600 57.600 55.808 1.792 RESID 103 (K): CB 36.900 36.900 34.943 1.957 RESID 103 (K): H 8.640 8.640 9.036 -0.396 RESID 104 (N): N 130.400 130.400 126.767 3.633 RESID 104 (N): CA 54.300 54.300 54.187 0.113 RESID 104 (N): CB 37.100 37.100 37.316 -0.216 RESID 104 (N): H 10.180 10.180 9.051 1.129 RESID 105 (G): N 103.900 103.900 102.942 0.958 RESID 105 (G): CA 46.100 46.100 45.171 0.929 RESID 105 (G): H 9.840 9.840 8.654 1.186 RESID 106 (K): N 120.300 120.300 122.080 -1.780 RESID 106 (K): HA 4.730 4.730 4.405 0.325 RESID 106 (K): CA 54.500 54.500 56.173 -1.673 RESID 106 (K): CB 34.400 34.400 33.472 0.928 RESID 106 (K): H 7.840 7.840 7.907 -0.067 RESID 107 (K): N 124.800 124.800 122.491 2.309 RESID 107 (K): HA 3.620 3.620 4.277 -0.657 RESID 107 (K): CA 56.600 56.600 56.950 -0.350 RESID 107 (K): CB 31.600 31.600 32.580 -0.980 RESID 107 (K): H 8.870 8.870 8.461 0.409 RESID 108 (L): N 128.900 128.900 119.946 8.954 RESID 108 (L): HA 4.440 4.440 4.560 -0.120 RESID 108 (L): CA 55.300 55.300 53.424 1.876 RESID 108 (L): CB 44.200 44.200 45.108 -0.908 RESID 108 (L): H 9.300 9.300 8.443 0.857 RESID 109 (S): N 109.000 109.000 115.883 -6.883 RESID 109 (S): HA 4.550 4.550 4.453 0.097 RESID 109 (S): CA 57.200 57.200 58.715 -1.515 RESID 109 (S): CB 64.500 64.500 64.105 0.395 RESID 109 (S): H 7.260 7.260 8.385 -1.125 RESID 110 (Q): N 120.300 120.300 119.893 0.407 RESID 110 (Q): HA 5.220 5.220 4.859 0.361 RESID 110 (Q): CA 54.500 54.500 54.715 -0.215 RESID 110 (Q): CB 31.900 31.900 32.191 -0.291 RESID 110 (Q): H 8.250 8.250 8.304 -0.054 RESID 111 (V): N 124.000 124.000 128.274 -4.274 RESID 111 (V): HA 4.340 4.340 4.308 0.032 RESID 111 (V): CA 61.800 61.800 61.421 0.379 RESID 111 (V): CB 34.700 34.700 32.760 1.940 RESID 111 (V): H 9.260 9.260 9.097 0.163 RESID 112 (I): N 129.700 129.700 128.892 0.808 RESID 112 (I): CA 61.300 61.300 61.444 -0.145 RESID 112 (I): CB 38.900 38.900 36.844 2.056 RESID 112 (I): H 8.990 8.990 8.627 0.363 RESID 113 (G): N 115.300 115.300 115.929 -0.629 RESID 113 (G): CA 43.800 43.800 44.645 -0.845 RESID 113 (G): H 8.420 8.420 8.034 0.386 RESID 114 (A): N 120.400 120.400 124.805 -4.405 RESID 114 (A): HA 4.380 4.380 4.562 -0.182 RESID 114 (A): CA 50.600 50.600 51.537 -0.937 RESID 114 (A): CB 18.600 18.600 19.986 -1.386 RESID 114 (A): H 8.400 8.400 8.260 0.140 RESID 115 (D): N 120.700 120.700 123.642 -2.942 RESID 115 (D): HA 4.770 4.770 4.775 -0.005 RESID 115 (D): CA 52.500 52.500 53.611 -1.111 RESID 115 (D): CB 40.700 40.700 43.179 -2.479 RESID 115 (D): H 7.600 7.600 8.371 -0.771 RESID 116 (I): N 125.900 125.900 125.740 0.160 RESID 116 (I): HA 4.020 4.020 3.845 0.175 RESID 116 (I): CA 60.900 60.900 63.229 -2.329 RESID 116 (I): CB 38.500 38.500 37.837 0.663 RESID 116 (I): H 8.560 8.560 8.733 -0.173 RESID 117 (S): N 117.900 117.900 116.244 1.656 RESID 117 (S): HA 4.190 4.190 4.141 0.049 RESID 117 (S): CA 61.800 61.800 62.393 -0.593 RESID 117 (S): CB 62.000 62.000 62.436 -0.436 RESID 117 (S): H 8.330 8.330 8.234 0.096 RESID 118 (K): N 123.300 123.300 122.767 0.533 RESID 118 (K): HA 4.220 4.220 4.081 0.139 RESID 118 (K): CA 57.900 57.900 58.532 -0.632 RESID 118 (K): CB 32.400 32.400 31.747 0.653 RESID 118 (K): H 7.500 7.500 8.211 -0.711 RESID 119 (I): N 119.000 119.000 119.842 -0.842 RESID 119 (I): HA 3.440 3.440 3.649 -0.209 RESID 119 (I): CA 66.300 66.300 65.695 0.605 RESID 119 (I): CB 37.800 37.800 37.854 -0.054 RESID 119 (I): H 7.620 7.620 8.025 -0.406 RESID 120 (I): N 118.800 118.800 119.822 -1.022 RESID 120 (I): HA 3.440 3.440 3.582 -0.142 RESID 120 (I): CA 66.300 66.300 63.382 2.918 RESID 120 (I): CB 38.300 38.300 37.665 0.635 RESID 120 (I): H 8.400 8.400 8.347 0.053 RESID 121 (S): N 113.900 113.900 116.670 -2.770 RESID 121 (S): HA 4.190 4.190 4.051 0.139 RESID 121 (S): CA 62.100 62.100 62.524 -0.424 RESID 121 (S): CB 62.500 62.500 62.607 -0.107 RESID 121 (S): H 7.930 7.930 8.258 -0.328 RESID 122 (E): N 119.400 119.400 120.761 -1.361 RESID 122 (E): HA 4.150 4.150 4.049 0.101 RESID 122 (E): CA 58.600 58.600 58.593 0.007 RESID 122 (E): CB 29.100 29.100 29.221 -0.121 RESID 122 (E): H 8.000 8.000 7.950 0.050 RESID 123 (I): N 121.600 121.600 121.256 0.344 RESID 123 (I): HA 3.380 3.380 3.458 -0.078 RESID 123 (I): CA 66.100 66.100 65.498 0.602 RESID 123 (I): CB 37.800 37.800 37.409 0.391 RESID 123 (I): H 8.350 8.350 8.407 -0.057 RESID 124 (N): N 116.000 116.000 117.381 -1.381 RESID 124 (N): HA 4.330 4.330 4.291 0.039 RESID 124 (N): CA 56.000 56.000 56.026 -0.027 RESID 124 (N): CB 37.700 37.700 37.672 0.028 RESID 124 (N): H 8.240 8.240 8.195 0.045 RESID 125 (N): N 115.400 115.400 119.001 -3.601 RESID 125 (N): HA 4.640 4.640 4.535 0.105 RESID 125 (N): CA 54.400 54.400 55.580 -1.180 RESID 125 (N): CB 39.200 39.200 38.640 0.560 RESID 125 (N): H 7.950 7.950 8.369 -0.419 RESID 126 (N): N 115.400 115.400 114.628 0.772 RESID 126 (N): HA 5.030 5.030 4.778 0.252 RESID 126 (N): CA 54.300 54.300 54.118 0.181 RESID 126 (N): CB 42.300 42.300 39.950 2.350 RESID 126 (N): H 7.710 7.710 8.084 -0.374 RESID 127 (I): N 117.300 117.300 120.649 -3.349 RESID 127 (I): HA 4.320 4.320 3.937 0.383 RESID 127 (I): CA 62.300 62.300 64.161 -1.861 RESID 127 (I): CB 39.300 39.300 38.902 0.398 RESID 127 (I): H 7.520 7.520 8.012 -0.492 N HA C CA CB H RESID 11 (T): -3.109 ----- ----- 3.237 -0.863 0.046 RESID 12 (L): 1.156 ----- ----- 0.015 -1.914 -0.337 RESID 13 (E): 1.463 -0.245 ----- 2.057 -2.807 0.301 RESID 14 (A): -0.912 0.027 ----- ----- -0.442 0.019 RESID 15 (Q): -4.217 ----- ----- 0.861 ----- 0.101 RESID 16 (T): 2.525 ----- ----- -0.541 0.403 -0.172 RESID 17 (Q): 2.614 ----- ----- 0.238 -1.065 0.717 RESID 18 (G): 3.527 ----- ----- 0.767 ----- -0.047 RESID 19 (P): ----- 0.083 ----- 0.083 0.045 ----- RESID 20 (G): 1.065 ----- ----- -0.224 ----- 0.298 RESID 21 (S): -2.303 -0.210 ----- 0.602 -1.539 0.475 RESID 22 (M): 5.021 0.134 ----- 0.075 0.288 0.865 RESID 23 (I): 3.495 -0.121 ----- 1.861 0.840 1.045 RESID 24 (E): 1.267 0.032 ----- 0.267 -0.018 -0.386 RESID 25 (Q): 3.993 -0.210 ----- 0.984 -0.272 0.300 RESID 26 (I): 0.781 0.110 ----- 0.262 1.472 -0.186 RESID 27 (G): 0.477 ----- ----- -0.619 ----- -0.028 RESID 28 (D): -0.892 0.053 ----- -0.048 0.875 -0.734 RESID 29 (S): -2.232 0.143 ----- -0.927 -0.472 0.437 RESID 30 (E): -0.977 0.211 ----- -1.677 2.270 -0.954 RESID 31 (F): -1.157 -0.291 ----- 1.382 1.830 -0.553 RESID 32 (D): -0.781 0.690 ----- -1.436 -0.585 0.958 RESID 33 (N): -0.988 -0.061 ----- 0.227 0.474 0.676 RESID 34 (K): -5.948 0.011 ----- -1.648 1.440 -0.250 RESID 35 (V): -4.575 0.567 ----- -2.305 1.100 -0.260 RESID 36 (T): -2.281 -0.326 ----- 0.440 -0.403 -1.319 RESID 37 (S): -3.386 0.127 ----- 0.514 0.901 0.315 RESID 38 (C): -1.009 -0.258 ----- 1.522 -0.562 -0.555 RESID 39 (N): 1.434 0.657 ----- -2.978 -0.292 0.203 RESID 40 (D): 2.314 -0.264 ----- -0.159 -0.558 -0.170 RESID 41 (N): -0.601 -0.134 ----- 0.207 0.436 1.169 RESID 42 (I): 1.903 0.054 ----- -1.209 0.388 0.272 RESID 43 (L): -0.790 ----- ----- 0.546 0.615 -0.459 RESID 44 (I): 1.862 -0.144 ----- -0.087 -0.447 0.511 RESID 45 (L): 2.226 0.280 ----- -0.100 0.139 0.428 RESID 46 (V): -2.943 -0.554 ----- 0.183 -0.017 0.164 RESID 47 (D): 0.025 -0.363 ----- 0.242 -5.003 0.549 RESID 48 (F): -0.321 ----- ----- ----- ----- 0.187 RESID 55 (P): ----- 0.140 ----- -0.267 1.017 ----- RESID 56 (C): -6.953 ----- ----- 2.443 8.548 0.484 RESID 57 (R): -0.071 ----- ----- -0.563 -0.348 0.124 RESID 58 (S): 0.027 -0.058 ----- 0.531 -0.760 0.352 RESID 59 (L): -2.484 0.443 ----- -1.966 2.130 -0.644 RESID 60 (E): 0.315 ----- ----- ----- ----- -0.788 RESID 61 (P): ----- -0.091 ----- -0.190 -0.461 ----- RESID 62 (Q): -3.144 0.163 ----- -1.120 0.040 -1.085 RESID 63 (L): -0.290 0.037 ----- -0.428 -0.155 -0.331 RESID 64 (E): -0.572 -0.051 ----- -0.281 0.195 -0.248 RESID 65 (K): -3.998 0.059 ----- -0.455 -0.418 -0.823 RESID 66 (L): 0.809 -0.022 ----- 0.241 -0.013 -0.577 RESID 67 (A): -0.306 -0.094 ----- -0.159 -0.377 0.050 RESID 68 (Q): -4.005 0.055 ----- -0.673 0.205 -0.594 RESID 69 (Q): -0.893 0.041 ----- -0.512 0.224 -0.144 RESID 70 (Y): 2.213 0.280 ----- ----- 18.832 -0.380 RESID 71 (T): -3.672 -0.036 ----- -0.549 0.779 -0.397 RESID 72 (E): -2.025 0.121 ----- -0.602 0.385 -0.043 RESID 73 (N): -0.032 -0.013 ----- 1.340 0.017 -0.277 RESID 74 (V): -1.280 0.259 ----- -0.488 1.360 -0.141 RESID 75 (K): 1.090 -0.033 ----- -0.692 0.929 -0.203 RESID 76 (I): -3.384 -0.586 ----- 0.782 -2.255 0.182 RESID 77 (Y): -0.120 0.670 ----- -0.752 1.853 -0.115 RESID 80 (N): ----- 0.189 ----- ----- -3.721 ----- RESID 81 (I): ----- 0.834 ----- 2.573 ----- ----- RESID 82 (E): ----- 0.139 ----- 0.333 0.717 ----- RESID 83 (D): -3.065 ----- ----- -1.815 2.447 -1.580 RESID 84 (N): 2.084 0.067 ----- 0.973 2.098 -0.422 RESID 85 (Q): 1.213 0.581 ----- -2.300 2.456 0.720 RESID 86 (D): 4.542 0.073 ----- 1.314 -0.550 2.504 RESID 87 (V): 4.340 -0.051 ----- 0.797 -0.838 0.618 RESID 88 (A): 0.407 -0.862 ----- -1.099 -0.772 1.062 RESID 89 (T): -0.105 -0.123 ----- 0.961 0.208 0.487 RESID 90 (Q): 4.079 -0.198 ----- 0.705 -0.480 0.147 RESID 91 (Y): -3.851 -0.007 ----- -0.083 -0.493 -0.282 RESID 92 (G): 1.166 ----- ----- 2.008 ----- -0.122 RESID 93 (V): 2.582 -0.064 ----- 0.391 -2.307 0.837 RESID 94 (S): 0.033 0.195 ----- -1.930 0.857 -0.018 RESID 95 (A): 4.563 0.212 ----- 0.388 1.103 0.637 RESID 96 (I): -5.737 ----- ----- ----- ----- -0.011 RESID 98 (T): ----- 0.436 ----- 1.780 0.446 ----- RESID 99 (I): 1.666 0.914 ----- -1.715 0.498 0.159 RESID 100 (L): -2.538 0.661 ----- -0.785 3.567 -0.076 RESID 101 (M): -3.774 1.100 ----- -1.176 0.028 -0.148 RESID 102 (F): 5.754 0.533 ----- -0.739 0.846 0.972 RESID 103 (K): -3.689 -0.598 ----- 1.792 1.957 -0.396 RESID 104 (N): 3.633 ----- ----- 0.113 -0.216 1.129 RESID 105 (G): 0.958 ----- ----- 0.929 ----- 1.186 RESID 106 (K): -1.780 0.325 ----- -1.673 0.928 -0.067 RESID 107 (K): 2.309 -0.657 ----- -0.350 -0.980 0.409 RESID 108 (L): 8.954 -0.120 ----- 1.876 -0.908 0.857 RESID 109 (S): -6.883 0.097 ----- -1.515 0.395 -1.125 RESID 110 (Q): 0.407 0.361 ----- -0.215 -0.291 -0.054 RESID 111 (V): -4.274 0.032 ----- 0.379 1.940 0.163 RESID 112 (I): 0.808 ----- ----- -0.145 2.056 0.363 RESID 113 (G): -0.629 ----- ----- -0.845 ----- 0.386 RESID 114 (A): -4.405 -0.182 ----- -0.937 -1.386 0.140 RESID 115 (D): -2.942 -0.005 ----- -1.111 -2.479 -0.771 RESID 116 (I): 0.160 0.175 ----- -2.329 0.663 -0.173 RESID 117 (S): 1.656 0.049 ----- -0.593 -0.436 0.096 RESID 118 (K): 0.533 0.139 ----- -0.632 0.653 -0.711 RESID 119 (I): -0.842 -0.209 ----- 0.605 -0.054 -0.406 RESID 120 (I): -1.022 -0.142 ----- 2.918 0.635 0.053 RESID 121 (S): -2.770 0.139 ----- -0.424 -0.107 -0.328 RESID 122 (E): -1.361 0.101 ----- 0.007 -0.121 0.050 RESID 123 (I): 0.344 -0.078 ----- 0.602 0.391 -0.057 RESID 124 (N): -1.381 0.039 ----- -0.027 0.028 0.045 RESID 125 (N): -3.601 0.105 ----- -1.180 0.560 -0.419 RESID 126 (N): 0.772 0.252 ----- 0.181 2.350 -0.374 RESID 127 (I): -3.349 0.383 ----- -1.861 0.398 -0.492 DATA CS_STAT_INFO N RMS: 2.850 ppm Count: 102 Average Difference: 0.335 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 100 Average Difference: -0.084 +/- 0.346 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: 1.179 ppm Count: 103 Average Difference: 0.059 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 2.469 ppm Count: 97 Average Difference: -0.413 +/- 2.447 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 102 Average Difference: -0.028 +/- 0.602 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 112.649 -2.849 RESID 10 (G): CA 45.100 45.100 44.763 0.337 RESID 10 (G): H 8.490 8.490 8.539 -0.049 RESID 11 (T): N 113.600 113.600 119.481 -5.881 RESID 11 (T): CA 62.100 62.100 61.531 0.569 RESID 11 (T): CB 69.900 69.900 68.906 0.994 RESID 11 (T): H 8.100 8.100 8.296 -0.196 RESID 12 (L): N 124.000 124.000 127.456 -3.456 RESID 12 (L): CA 55.300 55.300 54.535 0.765 RESID 12 (L): CB 42.200 42.200 42.620 -0.420 RESID 12 (L): H 8.390 8.390 8.457 -0.067 RESID 13 (E): N 121.400 121.400 127.080 -5.680 RESID 13 (E): HA 4.220 4.220 4.552 -0.332 RESID 13 (E): CA 56.900 56.900 55.194 1.706 RESID 13 (E): CB 29.900 29.900 30.911 -1.011 RESID 13 (E): H 8.440 8.440 8.719 -0.279 RESID 14 (A): N 124.200 124.200 123.243 0.957 RESID 14 (A): HA 4.300 4.300 4.577 -0.277 RESID 14 (A): CB 19.100 19.100 20.147 -1.047 RESID 14 (A): H 8.290 8.290 8.322 -0.032 RESID 15 (Q): N 119.000 119.000 124.488 -5.488 RESID 15 (Q): CA 55.800 55.800 55.572 0.228 RESID 15 (Q): H 8.380 8.380 8.500 -0.120 RESID 16 (T): N 114.800 114.800 116.058 -1.258 RESID 16 (T): CA 62.000 62.000 61.416 0.584 RESID 16 (T): CB 69.900 69.900 70.207 -0.307 RESID 16 (T): H 8.190 8.190 8.439 -0.249 RESID 17 (Q): N 122.300 122.300 121.625 0.675 RESID 17 (Q): CA 55.700 55.700 55.129 0.571 RESID 17 (Q): CB 29.200 29.200 30.517 -1.317 RESID 17 (Q): H 8.450 8.450 8.577 -0.127 RESID 18 (G): N 110.500 110.500 108.992 1.508 RESID 18 (G): CA 44.500 44.500 44.413 0.086 RESID 18 (G): H 8.370 8.370 8.663 -0.293 RESID 19 (P): HA 4.440 4.440 5.191 -0.751 RESID 19 (P): CA 63.400 63.400 62.391 1.009 RESID 19 (P): CB 32.100 32.100 32.830 -0.730 RESID 20 (G): N 109.800 109.800 107.683 2.117 RESID 20 (G): CA 45.000 45.000 44.808 0.192 RESID 20 (G): H 8.620 8.620 8.230 0.390 RESID 21 (S): N 114.600 114.600 117.085 -2.485 RESID 21 (S): HA 4.510 4.510 3.999 0.511 RESID 21 (S): CA 57.400 57.400 59.653 -2.253 RESID 21 (S): CB 64.000 64.000 62.497 1.503 RESID 21 (S): H 8.100 8.100 8.784 -0.684 RESID 22 (M): N 124.500 124.500 117.963 6.537 RESID 22 (M): HA 4.470 4.470 4.347 0.123 RESID 22 (M): CA 55.800 55.800 56.037 -0.237 RESID 22 (M): CB 32.600 32.600 33.223 -0.623 RESID 22 (M): H 9.480 9.480 8.262 1.218 RESID 23 (I): N 122.400 122.400 120.290 2.110 RESID 23 (I): HA 4.020 4.020 4.312 -0.292 RESID 23 (I): CA 60.500 60.500 58.901 1.599 RESID 23 (I): CB 37.600 37.600 35.040 2.560 RESID 23 (I): H 8.510 8.510 8.274 0.235 RESID 24 (E): N 129.200 129.200 127.934 1.266 RESID 24 (E): HA 4.370 4.370 4.148 0.222 RESID 24 (E): CA 56.300 56.300 56.441 -0.141 RESID 24 (E): CB 31.500 31.500 30.964 0.536 RESID 24 (E): H 8.180 8.180 8.329 -0.149 RESID 25 (Q): N 124.600 124.600 120.969 3.631 RESID 25 (Q): HA 5.120 5.120 5.037 0.083 RESID 25 (Q): CA 55.400 55.400 54.404 0.996 RESID 25 (Q): CB 30.500 30.500 29.866 0.634 RESID 25 (Q): H 8.820 8.820 8.447 0.373 RESID 26 (I): N 118.700 118.700 117.419 1.281 RESID 26 (I): HA 4.820 4.820 4.787 0.033 RESID 26 (I): CA 59.400 59.400 59.280 0.120 RESID 26 (I): CB 42.900 42.900 41.316 1.583 RESID 26 (I): H 8.810 8.810 9.151 -0.341 RESID 27 (G): N 107.400 107.400 106.909 0.491 RESID 27 (G): CA 43.200 43.200 44.443 -1.243 RESID 27 (G): H 8.200 8.200 7.843 0.357 RESID 28 (D): N 119.000 119.000 119.626 -0.626 RESID 28 (D): HA 4.420 4.420 4.430 -0.010 RESID 28 (D): CA 57.900 57.900 57.780 0.120 RESID 28 (D): CB 42.200 42.200 41.534 0.666 RESID 28 (D): H 8.130 8.130 8.825 -0.695 RESID 29 (S): N 112.100 112.100 113.206 -1.106 RESID 29 (S): HA 4.320 4.320 4.262 0.058 RESID 29 (S): CA 60.800 60.800 60.980 -0.180 RESID 29 (S): CB 62.700 62.700 62.882 -0.182 RESID 29 (S): H 8.750 8.750 8.729 0.021 RESID 30 (E): N 119.000 119.000 120.054 -1.054 RESID 30 (E): HA 4.590 4.590 4.407 0.183 RESID 30 (E): CA 56.300 56.300 57.439 -1.139 RESID 30 (E): CB 31.700 31.700 29.304 2.396 RESID 30 (E): H 7.660 7.660 8.386 -0.726 RESID 31 (F): N 121.100 121.100 122.414 -1.314 RESID 31 (F): HA 3.580 3.580 3.948 -0.368 RESID 31 (F): CA 63.200 63.200 62.267 0.934 RESID 31 (F): CB 40.800 40.800 39.033 1.767 RESID 31 (F): H 7.510 7.510 8.053 -0.543 RESID 32 (D): N 118.500 118.500 118.060 0.440 RESID 32 (D): HA 4.650 4.650 4.005 0.645 RESID 32 (D): CA 56.700 56.700 58.362 -1.662 RESID 32 (D): CB 40.300 40.300 40.396 -0.096 RESID 32 (D): H 8.890 8.890 8.101 0.789 RESID 33 (N): N 117.100 117.100 118.063 -0.963 RESID 33 (N): HA 4.200 4.200 4.337 -0.137 RESID 33 (N): CA 56.100 56.100 55.783 0.317 RESID 33 (N): CB 39.100 39.100 38.031 1.069 RESID 33 (N): H 8.330 8.330 8.168 0.162 RESID 34 (K): N 112.900 112.900 118.273 -5.373 RESID 34 (K): HA 4.020 4.020 4.015 0.005 RESID 34 (K): CA 56.400 56.400 57.945 -1.545 RESID 34 (K): CB 33.100 33.100 31.916 1.184 RESID 34 (K): H 7.740 7.740 8.104 -0.364 RESID 35 (V): N 114.600 114.600 116.139 -1.539 RESID 35 (V): HA 4.060 4.060 3.590 0.470 RESID 35 (V): CA 63.800 63.800 64.537 -0.737 RESID 35 (V): CB 32.400 32.400 31.003 1.397 RESID 35 (V): H 7.690 7.690 7.775 -0.085 RESID 36 (T): N 110.000 110.000 109.456 0.544 RESID 36 (T): HA 3.720 3.720 4.102 -0.382 RESID 36 (T): CA 65.300 65.300 64.889 0.411 RESID 36 (T): CB 68.200 68.200 68.949 -0.749 RESID 36 (T): H 7.030 7.030 7.867 -0.837 RESID 37 (S): N 113.600 113.600 118.033 -4.433 RESID 37 (S): HA 4.470 4.470 4.407 0.063 RESID 37 (S): CA 58.800 58.800 59.087 -0.287 RESID 37 (S): CB 63.400 63.400 62.850 0.550 RESID 37 (S): H 8.350 8.350 8.214 0.136 RESID 38 (C): N 120.000 120.000 117.345 2.655 RESID 38 (C): HA 4.080 4.080 4.424 -0.344 RESID 38 (C): CA 59.800 59.800 57.817 1.983 RESID 38 (C): CB 27.900 27.900 27.918 -0.018 RESID 38 (C): H 6.810 6.810 7.685 -0.875 RESID 39 (N): N 124.300 124.300 119.676 4.624 RESID 39 (N): HA 5.110 5.110 4.310 0.800 RESID 39 (N): CA 52.500 52.500 55.757 -3.257 RESID 39 (N): CB 38.600 38.600 37.709 0.891 RESID 39 (N): H 8.750 8.750 7.952 0.798 RESID 40 (D): N 119.000 119.000 121.017 -2.017 RESID 40 (D): HA 4.590 4.590 4.885 -0.295 RESID 40 (D): CA 53.400 53.400 53.972 -0.572 RESID 40 (D): CB 42.100 42.100 42.817 -0.717 RESID 40 (D): H 7.720 7.720 8.298 -0.578 RESID 41 (N): N 115.300 115.300 117.339 -2.039 RESID 41 (N): HA 4.180 4.180 4.405 -0.225 RESID 41 (N): CA 54.400 54.400 54.871 -0.471 RESID 41 (N): CB 37.900 37.900 38.254 -0.354 RESID 41 (N): H 9.750 9.750 8.654 1.096 RESID 42 (I): N 120.800 120.800 119.700 1.100 RESID 42 (I): HA 4.020 4.020 4.305 -0.285 RESID 42 (I): CA 59.500 59.500 59.656 -0.156 RESID 42 (I): CB 37.500 37.500 36.415 1.085 RESID 42 (I): H 7.860 7.860 7.811 0.049 RESID 43 (L): N 128.500 128.500 130.353 -1.853 RESID 43 (L): CA 54.600 54.600 54.497 0.103 RESID 43 (L): CB 42.500 42.500 42.990 -0.490 RESID 43 (L): H 8.140 8.140 9.044 -0.904 RESID 44 (I): N 128.800 128.800 126.939 1.861 RESID 44 (I): HA 5.050 5.050 5.067 -0.017 RESID 44 (I): CA 60.000 60.000 58.461 1.539 RESID 44 (I): CB 40.100 40.100 37.787 2.313 RESID 44 (I): H 9.650 9.650 9.225 0.425 RESID 45 (L): N 129.500 129.500 129.844 -0.344 RESID 45 (L): HA 5.280 5.280 4.993 0.287 RESID 45 (L): CA 54.100 54.100 54.159 -0.059 RESID 45 (L): CB 45.000 45.000 42.846 2.154 RESID 45 (L): H 9.390 9.390 8.660 0.730 RESID 46 (V): N 120.100 120.100 126.153 -6.053 RESID 46 (V): HA 4.600 4.600 4.700 -0.100 RESID 46 (V): CA 61.300 61.300 61.595 -0.295 RESID 46 (V): CB 33.600 33.600 32.621 0.979 RESID 46 (V): H 9.450 9.450 9.241 0.209 RESID 47 (D): N 125.600 125.600 127.544 -1.944 RESID 47 (D): HA 5.170 5.170 5.013 0.157 RESID 47 (D): CA 52.000 52.000 53.153 -1.153 RESID 47 (D): CB 38.600 38.600 43.224 -4.624 RESID 47 (D): H 9.280 9.280 8.776 0.504 RESID 48 (F): N 118.100 118.100 122.317 -4.217 RESID 48 (F): H 8.750 8.750 8.395 0.355 RESID 55 (P): HA 4.500 4.500 4.460 0.040 RESID 55 (P): CA 64.800 64.800 64.570 0.230 RESID 55 (P): CB 32.300 32.300 31.251 1.049 RESID 56 (C): N 110.000 110.000 116.892 -6.892 RESID 56 (C): CA 64.600 64.600 62.051 2.549 RESID 56 (C): CB 34.700 34.700 26.326 8.374 RESID 56 (C): H 8.250 8.250 7.801 0.449 RESID 57 (R): N 120.300 120.300 118.835 1.465 RESID 57 (R): CA 58.900 58.900 58.606 0.294 RESID 57 (R): CB 29.600 29.600 29.592 0.008 RESID 57 (R): H 7.990 7.990 7.928 0.062 RESID 58 (S): N 113.600 113.600 114.114 -0.514 RESID 58 (S): HA 4.330 4.330 4.359 -0.029 RESID 58 (S): CA 60.700 60.700 60.377 0.324 RESID 58 (S): CB 62.800 62.800 63.411 -0.611 RESID 58 (S): H 8.000 8.000 7.671 0.329 RESID 59 (L): N 120.600 120.600 123.485 -2.885 RESID 59 (L): HA 4.400 4.400 3.984 0.416 RESID 59 (L): CA 56.100 56.100 58.142 -2.042 RESID 59 (L): CB 43.300 43.300 41.841 1.459 RESID 59 (L): H 7.510 7.510 7.664 -0.154 RESID 60 (E): N 118.700 118.700 118.617 0.083 RESID 60 (E): H 7.340 7.340 7.863 -0.523 RESID 61 (P): HA 4.410 4.410 4.201 0.209 RESID 61 (P): CA 65.600 65.600 65.945 -0.345 RESID 61 (P): CB 30.900 30.900 31.141 -0.241 RESID 62 (Q): N 115.100 115.100 117.584 -2.484 RESID 62 (Q): HA 4.200 4.200 4.066 0.134 RESID 62 (Q): CA 58.100 58.100 59.102 -1.002 RESID 62 (Q): CB 28.500 28.500 28.511 -0.011 RESID 62 (Q): H 7.120 7.120 8.064 -0.944 RESID 63 (L): N 120.000 120.000 120.802 -0.802 RESID 63 (L): HA 3.990 3.990 3.982 0.007 RESID 63 (L): CA 57.400 57.400 57.907 -0.507 RESID 63 (L): CB 41.400 41.400 41.571 -0.171 RESID 63 (L): H 8.150 8.150 8.636 -0.486 RESID 64 (E): N 119.000 119.000 119.500 -0.500 RESID 64 (E): HA 3.840 3.840 3.934 -0.094 RESID 64 (E): CA 59.600 59.600 59.855 -0.255 RESID 64 (E): CB 29.400 29.400 29.128 0.272 RESID 64 (E): H 8.280 8.280 8.259 0.021 RESID 65 (K): N 117.000 117.000 120.879 -3.879 RESID 65 (K): HA 4.080 4.080 4.043 0.037 RESID 65 (K): CA 59.100 59.100 59.558 -0.458 RESID 65 (K): CB 32.000 32.000 32.334 -0.334 RESID 65 (K): H 7.170 7.170 7.935 -0.765 RESID 66 (L): N 119.700 119.700 118.951 0.749 RESID 66 (L): HA 4.210 4.210 4.193 0.017 RESID 66 (L): CA 57.900 57.900 57.630 0.270 RESID 66 (L): CB 41.700 41.700 41.700 -0.000 RESID 66 (L): H 7.650 7.650 8.182 -0.532 RESID 67 (A): N 120.800 120.800 121.304 -0.504 RESID 67 (A): HA 3.860 3.860 3.954 -0.094 RESID 67 (A): CA 54.700 54.700 54.986 -0.286 RESID 67 (A): CB 18.100 18.100 18.471 -0.371 RESID 67 (A): H 8.470 8.470 8.411 0.059 RESID 68 (Q): N 113.200 113.200 117.415 -4.215 RESID 68 (Q): HA 4.060 4.060 4.014 0.046 RESID 68 (Q): CA 57.700 57.700 58.332 -0.632 RESID 68 (Q): CB 28.900 28.900 28.776 0.124 RESID 68 (Q): H 7.370 7.370 8.133 -0.763 RESID 69 (Q): N 119.500 119.500 121.077 -1.577 RESID 69 (Q): HA 4.030 4.030 3.968 0.062 RESID 69 (Q): CA 57.900 57.900 58.156 -0.256 RESID 69 (Q): CB 29.000 29.000 28.503 0.497 RESID 69 (Q): H 7.960 7.960 8.210 -0.250 RESID 70 (Y): N 117.200 117.200 114.412 2.788 RESID 70 (Y): HA 4.990 4.990 4.697 0.293 RESID 70 (Y): CB 57.200 57.200 38.610 18.590 RESID 70 (Y): H 7.970 7.970 8.147 -0.177 RESID 71 (T): N 112.100 112.100 115.322 -3.222 RESID 71 (T): HA 4.190 4.190 4.223 -0.033 RESID 71 (T): CA 64.800 64.800 64.968 -0.168 RESID 71 (T): CB 69.300 69.300 68.604 0.696 RESID 71 (T): H 7.100 7.100 7.499 -0.399 RESID 72 (E): N 117.400 117.400 119.476 -2.076 RESID 72 (E): HA 4.300 4.300 4.184 0.116 RESID 72 (E): CA 58.200 58.200 58.482 -0.282 RESID 72 (E): CB 30.200 30.200 29.923 0.277 RESID 72 (E): H 8.620 8.620 8.585 0.035 RESID 73 (N): N 113.100 113.100 114.705 -1.605 RESID 73 (N): HA 5.000 5.000 4.922 0.078 RESID 73 (N): CA 54.100 54.100 53.129 0.971 RESID 73 (N): CB 41.300 41.300 41.007 0.293 RESID 73 (N): H 8.030 8.030 8.347 -0.317 RESID 74 (V): N 119.300 119.300 119.768 -0.468 RESID 74 (V): HA 5.550 5.550 5.027 0.523 RESID 74 (V): CA 60.000 60.000 61.068 -1.068 RESID 74 (V): CB 35.900 35.900 35.902 -0.002 RESID 74 (V): H 7.920 7.920 8.057 -0.137 RESID 75 (K): N 127.500 127.500 123.494 4.006 RESID 75 (K): HA 4.560 4.560 4.721 -0.161 RESID 75 (K): CA 54.200 54.200 55.192 -0.992 RESID 75 (K): CB 36.400 36.400 36.006 0.394 RESID 75 (K): H 8.690 8.690 8.891 -0.201 RESID 76 (I): N 123.000 123.000 126.392 -3.392 RESID 76 (I): HA 4.600 4.600 5.159 -0.559 RESID 76 (I): CA 60.500 60.500 60.421 0.079 RESID 76 (I): CB 38.600 38.600 39.926 -1.327 RESID 76 (I): H 8.760 8.760 8.753 0.007 RESID 77 (Y): N 124.500 124.500 125.347 -0.847 RESID 77 (Y): HA 5.680 5.680 5.168 0.512 RESID 77 (Y): CA 55.700 55.700 56.377 -0.677 RESID 77 (Y): CB 43.700 43.700 42.988 0.712 RESID 77 (Y): H 9.060 9.060 9.425 -0.365 RESID 80 (N): HA 4.890 4.890 4.604 0.286 RESID 80 (N): CB 36.900 36.900 39.341 -2.441 RESID 81 (I): HA 4.980 4.980 4.228 0.752 RESID 81 (I): CA 62.600 62.600 59.272 3.328 RESID 82 (E): HA 4.220 4.220 3.827 0.393 RESID 82 (E): CA 58.900 58.900 59.734 -0.834 RESID 82 (E): CB 29.700 29.700 29.152 0.548 RESID 83 (D): N 113.800 113.800 118.838 -5.038 RESID 83 (D): CA 53.800 53.800 56.568 -2.768 RESID 83 (D): CB 42.900 42.900 40.369 2.531 RESID 83 (D): H 6.780 6.780 8.501 -1.721 RESID 84 (N): N 118.400 118.400 116.772 1.628 RESID 84 (N): HA 5.030 5.030 4.848 0.182 RESID 84 (N): CA 53.800 53.800 52.599 1.201 RESID 84 (N): CB 41.700 41.700 38.219 3.481 RESID 84 (N): H 7.590 7.590 8.021 -0.431 RESID 85 (Q): N 122.200 122.200 120.265 1.935 RESID 85 (Q): HA 4.730 4.730 4.126 0.604 RESID 85 (Q): CA 56.300 56.300 58.129 -1.829 RESID 85 (Q): CB 30.800 30.800 28.790 2.010 RESID 85 (Q): H 9.040 9.040 7.550 1.490 RESID 86 (D): N 126.100 126.100 121.220 4.880 RESID 86 (D): HA 4.410 4.410 4.260 0.150 RESID 86 (D): CA 58.800 58.800 57.333 1.468 RESID 86 (D): CB 40.200 40.200 40.542 -0.342 RESID 86 (D): H 10.270 10.270 7.959 2.311 RESID 87 (V): N 123.900 123.900 119.177 4.723 RESID 87 (V): HA 3.500 3.500 3.501 -0.001 RESID 87 (V): CA 66.700 66.700 66.054 0.646 RESID 87 (V): CB 30.600 30.600 31.326 -0.726 RESID 87 (V): H 8.130 8.130 7.275 0.855 RESID 88 (A): N 121.700 121.700 122.113 -0.413 RESID 88 (A): HA 3.520 3.520 3.939 -0.419 RESID 88 (A): CA 55.000 55.000 55.255 -0.255 RESID 88 (A): CB 17.400 17.400 17.802 -0.402 RESID 88 (A): H 9.240 9.240 7.892 1.348 RESID 89 (T): N 113.300 113.300 114.844 -1.544 RESID 89 (T): HA 3.960 3.960 3.941 0.019 RESID 89 (T): CA 66.500 66.500 66.204 0.297 RESID 89 (T): CB 68.600 68.600 68.727 -0.127 RESID 89 (T): H 8.010 8.010 7.527 0.483 RESID 90 (Q): N 123.700 123.700 120.765 2.935 RESID 90 (Q): HA 3.850 3.850 4.128 -0.278 RESID 90 (Q): CA 59.000 59.000 58.307 0.693 RESID 90 (Q): CB 28.100 28.100 28.641 -0.541 RESID 90 (Q): H 8.210 8.210 8.318 -0.108 RESID 91 (Y): N 112.700 112.700 117.625 -4.925 RESID 91 (Y): HA 4.440 4.440 4.336 0.104 RESID 91 (Y): CA 59.100 59.100 59.151 -0.051 RESID 91 (Y): CB 38.600 38.600 38.976 -0.376 RESID 91 (Y): H 7.780 7.780 8.374 -0.594 RESID 92 (G): N 110.000 110.000 107.873 2.127 RESID 92 (G): CA 47.200 47.200 45.051 2.149 RESID 92 (G): H 7.660 7.660 7.981 -0.321 RESID 93 (V): N 121.400 121.400 121.302 0.098 RESID 93 (V): HA 3.880 3.880 4.197 -0.317 RESID 93 (V): CA 63.000 63.000 62.537 0.463 RESID 93 (V): CB 30.600 30.600 32.344 -1.744 RESID 93 (V): H 8.570 8.570 8.074 0.496 RESID 94 (S): N 122.700 122.700 121.575 1.125 RESID 94 (S): HA 4.510 4.510 4.528 -0.018 RESID 94 (S): CA 57.700 57.700 57.467 0.233 RESID 94 (S): CB 64.300 64.300 63.355 0.945 RESID 94 (S): H 8.460 8.460 8.658 -0.198 RESID 95 (A): N 125.000 125.000 123.781 1.219 RESID 95 (A): HA 4.650 4.650 4.626 0.024 RESID 95 (A): CA 51.500 51.500 51.277 0.223 RESID 95 (A): CB 21.300 21.300 21.135 0.165 RESID 95 (A): H 7.870 7.870 7.596 0.274 RESID 96 (I): N 113.200 113.200 122.108 -8.908 RESID 96 (I): H 8.420 8.420 8.689 -0.269 RESID 98 (T): HA 5.180 5.180 4.640 0.540 RESID 98 (T): CA 63.600 63.600 61.678 1.922 RESID 98 (T): CB 73.400 73.400 72.221 1.179 RESID 99 (I): N 126.500 126.500 127.048 -0.548 RESID 99 (I): HA 5.600 5.600 4.345 1.255 RESID 99 (I): CA 58.500 58.500 60.102 -1.602 RESID 99 (I): CB 40.100 40.100 38.628 1.472 RESID 99 (I): H 9.300 9.300 8.996 0.304 RESID 100 (L): N 125.700 125.700 128.198 -2.498 RESID 100 (L): HA 5.140 5.140 4.332 0.808 RESID 100 (L): CA 53.200 53.200 54.585 -1.385 RESID 100 (L): CB 46.000 46.000 42.923 3.077 RESID 100 (L): H 9.100 9.100 8.901 0.199 RESID 101 (M): N 117.800 117.800 119.526 -1.726 RESID 101 (M): HA 5.870 5.870 4.932 0.938 RESID 101 (M): CA 54.500 54.500 54.889 -0.389 RESID 101 (M): CB 34.200 34.200 34.699 -0.499 RESID 101 (M): H 8.110 8.110 8.203 -0.093 RESID 102 (F): N 123.300 123.300 118.235 5.065 RESID 102 (F): HA 5.580 5.580 5.084 0.496 RESID 102 (F): CA 56.100 56.100 56.944 -0.844 RESID 102 (F): CB 45.000 45.000 43.784 1.216 RESID 102 (F): H 9.970 9.970 9.065 0.905 RESID 103 (K): N 117.000 117.000 121.869 -4.869 RESID 103 (K): HA 4.590 4.590 4.901 -0.311 RESID 103 (K): CA 57.600 57.600 55.442 2.158 RESID 103 (K): CB 36.900 36.900 34.538 2.362 RESID 103 (K): H 8.640 8.640 8.850 -0.210 RESID 104 (N): N 130.400 130.400 127.338 3.062 RESID 104 (N): CA 54.300 54.300 54.124 0.176 RESID 104 (N): CB 37.100 37.100 37.205 -0.105 RESID 104 (N): H 10.180 10.180 8.966 1.214 RESID 105 (G): N 103.900 103.900 103.452 0.448 RESID 105 (G): CA 46.100 46.100 45.087 1.013 RESID 105 (G): H 9.840 9.840 8.563 1.277 RESID 106 (K): N 120.300 120.300 122.717 -2.417 RESID 106 (K): HA 4.730 4.730 4.322 0.408 RESID 106 (K): CA 54.500 54.500 56.307 -1.807 RESID 106 (K): CB 34.400 34.400 33.406 0.994 RESID 106 (K): H 7.840 7.840 7.777 0.063 RESID 107 (K): N 124.800 124.800 124.742 0.058 RESID 107 (K): HA 3.620 3.620 4.383 -0.763 RESID 107 (K): CA 56.600 56.600 57.617 -1.017 RESID 107 (K): CB 31.600 31.600 32.798 -1.198 RESID 107 (K): H 8.870 8.870 8.541 0.329 RESID 108 (L): N 128.900 128.900 123.721 5.179 RESID 108 (L): HA 4.440 4.440 4.533 -0.093 RESID 108 (L): CA 55.300 55.300 53.564 1.736 RESID 108 (L): CB 44.200 44.200 45.257 -1.057 RESID 108 (L): H 9.300 9.300 8.323 0.977 RESID 109 (S): N 109.000 109.000 116.262 -7.262 RESID 109 (S): HA 4.550 4.550 4.497 0.053 RESID 109 (S): CA 57.200 57.200 58.915 -1.715 RESID 109 (S): CB 64.500 64.500 64.021 0.479 RESID 109 (S): H 7.260 7.260 8.550 -1.290 RESID 110 (Q): N 120.300 120.300 119.669 0.631 RESID 110 (Q): HA 5.220 5.220 4.685 0.535 RESID 110 (Q): CA 54.500 54.500 55.096 -0.596 RESID 110 (Q): CB 31.900 31.900 32.154 -0.254 RESID 110 (Q): H 8.250 8.250 8.277 -0.027 RESID 111 (V): N 124.000 124.000 128.551 -4.551 RESID 111 (V): HA 4.340 4.340 4.212 0.128 RESID 111 (V): CA 61.800 61.800 61.633 0.167 RESID 111 (V): CB 34.700 34.700 32.799 1.901 RESID 111 (V): H 9.260 9.260 9.080 0.180 RESID 112 (I): N 129.700 129.700 129.077 0.623 RESID 112 (I): CA 61.300 61.300 61.011 0.289 RESID 112 (I): CB 38.900 38.900 36.858 2.042 RESID 112 (I): H 8.990 8.990 8.538 0.452 RESID 113 (G): N 115.300 115.300 116.720 -1.420 RESID 113 (G): CA 43.800 43.800 44.584 -0.784 RESID 113 (G): H 8.420 8.420 8.069 0.351 RESID 114 (A): N 120.400 120.400 123.384 -2.984 RESID 114 (A): HA 4.380 4.380 4.391 -0.011 RESID 114 (A): CA 50.600 50.600 51.593 -0.993 RESID 114 (A): CB 18.600 18.600 18.285 0.315 RESID 114 (A): H 8.400 8.400 8.487 -0.087 RESID 115 (D): N 120.700 120.700 123.595 -2.895 RESID 115 (D): HA 4.770 4.770 4.865 -0.095 RESID 115 (D): CA 52.500 52.500 53.145 -0.645 RESID 115 (D): CB 40.700 40.700 41.815 -1.115 RESID 115 (D): H 7.600 7.600 7.861 -0.261 RESID 116 (I): N 125.900 125.900 125.434 0.466 RESID 116 (I): HA 4.020 4.020 3.752 0.268 RESID 116 (I): CA 60.900 60.900 62.970 -2.070 RESID 116 (I): CB 38.500 38.500 38.217 0.283 RESID 116 (I): H 8.560 8.560 8.492 0.068 RESID 117 (S): N 117.900 117.900 115.900 2.000 RESID 117 (S): HA 4.190 4.190 4.033 0.157 RESID 117 (S): CA 61.800 61.800 62.039 -0.239 RESID 117 (S): CB 62.000 62.000 62.709 -0.709 RESID 117 (S): H 8.330 8.330 8.229 0.101 RESID 118 (K): N 123.300 123.300 121.986 1.314 RESID 118 (K): HA 4.220 4.220 4.077 0.143 RESID 118 (K): CA 57.900 57.900 58.415 -0.515 RESID 118 (K): CB 32.400 32.400 31.779 0.621 RESID 118 (K): H 7.500 7.500 7.974 -0.474 RESID 119 (I): N 119.000 119.000 120.516 -1.516 RESID 119 (I): HA 3.440 3.440 3.631 -0.191 RESID 119 (I): CA 66.300 66.300 65.972 0.328 RESID 119 (I): CB 37.800 37.800 37.973 -0.173 RESID 119 (I): H 7.620 7.620 8.069 -0.449 RESID 120 (I): N 118.800 118.800 119.234 -0.434 RESID 120 (I): HA 3.440 3.440 3.496 -0.056 RESID 120 (I): CA 66.300 66.300 64.740 1.560 RESID 120 (I): CB 38.300 38.300 37.891 0.409 RESID 120 (I): H 8.400 8.400 8.345 0.055 RESID 121 (S): N 113.900 113.900 116.874 -2.974 RESID 121 (S): HA 4.190 4.190 3.998 0.192 RESID 121 (S): CA 62.100 62.100 62.362 -0.262 RESID 121 (S): CB 62.500 62.500 62.939 -0.439 RESID 121 (S): H 7.930 7.930 8.192 -0.262 RESID 122 (E): N 119.400 119.400 121.012 -1.612 RESID 122 (E): HA 4.150 4.150 4.056 0.094 RESID 122 (E): CA 58.600 58.600 58.779 -0.179 RESID 122 (E): CB 29.100 29.100 29.294 -0.194 RESID 122 (E): H 8.000 8.000 8.194 -0.194 RESID 123 (I): N 121.600 121.600 120.956 0.644 RESID 123 (I): HA 3.380 3.380 3.429 -0.049 RESID 123 (I): CA 66.100 66.100 65.563 0.537 RESID 123 (I): CB 37.800 37.800 37.269 0.531 RESID 123 (I): H 8.350 8.350 8.236 0.114 RESID 124 (N): N 116.000 116.000 117.221 -1.221 RESID 124 (N): HA 4.330 4.330 4.351 -0.021 RESID 124 (N): CA 56.000 56.000 56.248 -0.248 RESID 124 (N): CB 37.700 37.700 38.085 -0.385 RESID 124 (N): H 8.240 8.240 8.174 0.066 RESID 125 (N): N 115.400 115.400 119.028 -3.628 RESID 125 (N): HA 4.640 4.640 4.561 0.079 RESID 125 (N): CA 54.400 54.400 55.387 -0.987 RESID 125 (N): CB 39.200 39.200 38.668 0.532 RESID 125 (N): H 7.950 7.950 8.306 -0.356 RESID 126 (N): N 115.400 115.400 116.533 -1.133 RESID 126 (N): HA 5.030 5.030 4.730 0.300 RESID 126 (N): CA 54.300 54.300 55.124 -0.824 RESID 126 (N): CB 42.300 42.300 39.951 2.349 RESID 126 (N): H 7.710 7.710 8.115 -0.405 RESID 127 (I): N 117.300 117.300 120.262 -2.962 RESID 127 (I): HA 4.320 4.320 3.803 0.517 RESID 127 (I): CA 62.300 62.300 65.051 -2.751 RESID 127 (I): CB 39.300 39.300 38.500 0.800 RESID 127 (I): H 7.520 7.520 8.132 -0.612 N HA C CA CB H RESID 11 (T): -5.881 ----- ----- 0.569 0.994 -0.196 RESID 12 (L): -3.456 ----- ----- 0.765 -0.420 -0.067 RESID 13 (E): -5.680 -0.332 ----- 1.706 -1.011 -0.279 RESID 14 (A): 0.957 -0.277 ----- ----- -1.047 -0.032 RESID 15 (Q): -5.488 ----- ----- 0.228 ----- -0.120 RESID 16 (T): -1.258 ----- ----- 0.584 -0.307 -0.249 RESID 17 (Q): 0.675 ----- ----- 0.571 -1.317 -0.127 RESID 18 (G): 1.508 ----- ----- 0.086 ----- -0.293 RESID 19 (P): ----- -0.751 ----- 1.009 -0.730 ----- RESID 20 (G): 2.117 ----- ----- 0.192 ----- 0.390 RESID 21 (S): -2.485 0.511 ----- -2.253 1.503 -0.684 RESID 22 (M): 6.537 0.123 ----- -0.237 -0.623 1.218 RESID 23 (I): 2.110 -0.292 ----- 1.599 2.560 0.235 RESID 24 (E): 1.266 0.222 ----- -0.141 0.536 -0.149 RESID 25 (Q): 3.631 0.083 ----- 0.996 0.634 0.373 RESID 26 (I): 1.281 0.033 ----- 0.120 1.583 -0.341 RESID 27 (G): 0.491 ----- ----- -1.243 ----- 0.357 RESID 28 (D): -0.626 -0.010 ----- 0.120 0.666 -0.695 RESID 29 (S): -1.106 0.058 ----- -0.180 -0.182 0.021 RESID 30 (E): -1.054 0.183 ----- -1.139 2.396 -0.726 RESID 31 (F): -1.314 -0.368 ----- 0.934 1.767 -0.543 RESID 32 (D): 0.440 0.645 ----- -1.662 -0.096 0.789 RESID 33 (N): -0.963 -0.137 ----- 0.317 1.069 0.162 RESID 34 (K): -5.373 0.005 ----- -1.545 1.184 -0.364 RESID 35 (V): -1.539 0.470 ----- -0.737 1.397 -0.085 RESID 36 (T): 0.544 -0.382 ----- 0.411 -0.749 -0.837 RESID 37 (S): -4.433 0.063 ----- -0.287 0.550 0.136 RESID 38 (C): 2.655 -0.344 ----- 1.983 -0.018 -0.875 RESID 39 (N): 4.624 0.800 ----- -3.257 0.891 0.798 RESID 40 (D): -2.017 -0.295 ----- -0.572 -0.717 -0.578 RESID 41 (N): -2.039 -0.225 ----- -0.471 -0.354 1.096 RESID 42 (I): 1.100 -0.285 ----- -0.156 1.085 0.049 RESID 43 (L): -1.853 ----- ----- 0.103 -0.490 -0.904 RESID 44 (I): 1.861 -0.017 ----- 1.539 2.313 0.425 RESID 45 (L): -0.344 0.287 ----- -0.059 2.154 0.730 RESID 46 (V): -6.053 -0.100 ----- -0.295 0.979 0.209 RESID 47 (D): -1.944 0.157 ----- -1.153 -4.624 0.504 RESID 48 (F): -4.217 ----- ----- ----- ----- 0.355 RESID 55 (P): ----- 0.040 ----- 0.230 1.049 ----- RESID 56 (C): -6.892 ----- ----- 2.549 8.374 0.449 RESID 57 (R): 1.465 ----- ----- 0.294 0.008 0.062 RESID 58 (S): -0.514 -0.029 ----- 0.324 -0.611 0.329 RESID 59 (L): -2.885 0.416 ----- -2.042 1.459 -0.154 RESID 60 (E): 0.083 ----- ----- ----- ----- -0.523 RESID 61 (P): ----- 0.209 ----- -0.345 -0.241 ----- RESID 62 (Q): -2.484 0.134 ----- -1.002 -0.011 -0.944 RESID 63 (L): -0.802 0.007 ----- -0.507 -0.171 -0.486 RESID 64 (E): -0.500 -0.094 ----- -0.255 0.272 0.021 RESID 65 (K): -3.879 0.037 ----- -0.458 -0.334 -0.765 RESID 66 (L): 0.749 0.017 ----- 0.270 -0.000 -0.532 RESID 67 (A): -0.504 -0.094 ----- -0.286 -0.371 0.059 RESID 68 (Q): -4.215 0.046 ----- -0.632 0.124 -0.763 RESID 69 (Q): -1.577 0.062 ----- -0.256 0.497 -0.250 RESID 70 (Y): 2.788 0.293 ----- ----- 18.590 -0.177 RESID 71 (T): -3.222 -0.033 ----- -0.168 0.696 -0.399 RESID 72 (E): -2.076 0.116 ----- -0.282 0.277 0.035 RESID 73 (N): -1.605 0.078 ----- 0.971 0.293 -0.317 RESID 74 (V): -0.468 0.523 ----- -1.068 -0.002 -0.137 RESID 75 (K): 4.006 -0.161 ----- -0.992 0.394 -0.201 RESID 76 (I): -3.392 -0.559 ----- 0.079 -1.327 0.007 RESID 77 (Y): -0.847 0.512 ----- -0.677 0.712 -0.365 RESID 80 (N): ----- 0.286 ----- ----- -2.441 ----- RESID 81 (I): ----- 0.752 ----- 3.328 ----- ----- RESID 82 (E): ----- 0.393 ----- -0.834 0.548 ----- RESID 83 (D): -5.038 ----- ----- -2.768 2.531 -1.721 RESID 84 (N): 1.628 0.182 ----- 1.201 3.481 -0.431 RESID 85 (Q): 1.935 0.604 ----- -1.829 2.010 1.490 RESID 86 (D): 4.880 0.150 ----- 1.468 -0.342 2.311 RESID 87 (V): 4.723 -0.001 ----- 0.646 -0.726 0.855 RESID 88 (A): -0.413 -0.419 ----- -0.255 -0.402 1.348 RESID 89 (T): -1.544 0.019 ----- 0.297 -0.127 0.483 RESID 90 (Q): 2.935 -0.278 ----- 0.693 -0.541 -0.108 RESID 91 (Y): -4.925 0.104 ----- -0.051 -0.376 -0.594 RESID 92 (G): 2.127 ----- ----- 2.149 ----- -0.321 RESID 93 (V): 0.098 -0.317 ----- 0.463 -1.744 0.496 RESID 94 (S): 1.125 -0.018 ----- 0.233 0.945 -0.198 RESID 95 (A): 1.219 0.024 ----- 0.223 0.165 0.274 RESID 96 (I): -8.908 ----- ----- ----- ----- -0.269 RESID 98 (T): ----- 0.540 ----- 1.922 1.179 ----- RESID 99 (I): -0.548 1.255 ----- -1.602 1.472 0.304 RESID 100 (L): -2.498 0.808 ----- -1.385 3.077 0.199 RESID 101 (M): -1.726 0.938 ----- -0.389 -0.499 -0.093 RESID 102 (F): 5.065 0.496 ----- -0.844 1.216 0.905 RESID 103 (K): -4.869 -0.311 ----- 2.158 2.362 -0.210 RESID 104 (N): 3.062 ----- ----- 0.176 -0.105 1.214 RESID 105 (G): 0.448 ----- ----- 1.013 ----- 1.277 RESID 106 (K): -2.417 0.408 ----- -1.807 0.994 0.063 RESID 107 (K): 0.058 -0.763 ----- -1.017 -1.198 0.329 RESID 108 (L): 5.179 -0.093 ----- 1.736 -1.057 0.977 RESID 109 (S): -7.262 0.053 ----- -1.715 0.479 -1.290 RESID 110 (Q): 0.631 0.535 ----- -0.596 -0.254 -0.027 RESID 111 (V): -4.551 0.128 ----- 0.167 1.901 0.180 RESID 112 (I): 0.623 ----- ----- 0.289 2.042 0.452 RESID 113 (G): -1.420 ----- ----- -0.784 ----- 0.351 RESID 114 (A): -2.984 -0.011 ----- -0.993 0.315 -0.087 RESID 115 (D): -2.895 -0.095 ----- -0.645 -1.115 -0.261 RESID 116 (I): 0.466 0.268 ----- -2.070 0.283 0.068 RESID 117 (S): 2.000 0.157 ----- -0.239 -0.709 0.101 RESID 118 (K): 1.314 0.143 ----- -0.515 0.621 -0.474 RESID 119 (I): -1.516 -0.191 ----- 0.328 -0.173 -0.449 RESID 120 (I): -0.434 -0.056 ----- 1.560 0.409 0.055 RESID 121 (S): -2.974 0.192 ----- -0.262 -0.439 -0.262 RESID 122 (E): -1.612 0.094 ----- -0.179 -0.194 -0.194 RESID 123 (I): 0.644 -0.049 ----- 0.537 0.531 0.114 RESID 124 (N): -1.221 -0.021 ----- -0.248 -0.385 0.066 RESID 125 (N): -3.628 0.079 ----- -0.987 0.532 -0.356 RESID 126 (N): -1.133 0.300 ----- -0.824 2.349 -0.405 RESID 127 (I): -2.962 0.517 ----- -2.751 0.800 -0.612 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 102 Average Difference: 0.826 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 100 Average Difference: -0.099 +/- 0.364 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: 1.152 ppm Count: 103 Average Difference: 0.102 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 2.417 ppm Count: 97 Average Difference: -0.605 +/- 2.352 ppm DATA CS_STAT_INFO HN RMS: 0.604 ppm Count: 102 Average Difference: -0.002 +/- 0.607 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 107.215 2.585 RESID 10 (G): CA 45.100 45.100 44.870 0.230 RESID 10 (G): H 8.490 8.490 8.405 0.085 RESID 11 (T): N 113.600 113.600 114.398 -0.798 RESID 11 (T): CA 62.100 62.100 62.062 0.038 RESID 11 (T): CB 69.900 69.900 69.265 0.635 RESID 11 (T): H 8.100 8.100 8.219 -0.119 RESID 12 (L): N 124.000 124.000 122.934 1.066 RESID 12 (L): CA 55.300 55.300 55.355 -0.055 RESID 12 (L): CB 42.200 42.200 44.709 -2.509 RESID 12 (L): H 8.390 8.390 9.121 -0.731 RESID 13 (E): N 121.400 121.400 120.297 1.103 RESID 13 (E): HA 4.220 4.220 4.417 -0.197 RESID 13 (E): CA 56.900 56.900 56.952 -0.052 RESID 13 (E): CB 29.900 29.900 32.422 -2.522 RESID 13 (E): H 8.440 8.440 8.542 -0.102 RESID 14 (A): N 124.200 124.200 127.017 -2.817 RESID 14 (A): HA 4.300 4.300 4.594 -0.294 RESID 14 (A): CB 19.100 19.100 20.974 -1.874 RESID 14 (A): H 8.290 8.290 8.115 0.175 RESID 15 (Q): N 119.000 119.000 121.660 -2.660 RESID 15 (Q): CA 55.800 55.800 55.898 -0.098 RESID 15 (Q): H 8.380 8.380 8.593 -0.213 RESID 16 (T): N 114.800 114.800 116.795 -1.995 RESID 16 (T): CA 62.000 62.000 63.086 -1.086 RESID 16 (T): CB 69.900 69.900 68.160 1.740 RESID 16 (T): H 8.190 8.190 8.465 -0.275 RESID 17 (Q): N 122.300 122.300 122.564 -0.264 RESID 17 (Q): CA 55.700 55.700 56.760 -1.060 RESID 17 (Q): CB 29.200 29.200 28.001 1.199 RESID 17 (Q): H 8.450 8.450 8.177 0.273 RESID 18 (G): N 110.500 110.500 107.038 3.462 RESID 18 (G): CA 44.500 44.500 45.206 -0.706 RESID 18 (G): H 8.370 8.370 8.437 -0.067 RESID 19 (P): HA 4.440 4.440 4.507 -0.067 RESID 19 (P): CA 63.400 63.400 62.235 1.165 RESID 19 (P): CB 32.100 32.100 32.676 -0.576 RESID 20 (G): N 109.800 109.800 107.038 2.762 RESID 20 (G): CA 45.000 45.000 44.975 0.025 RESID 20 (G): H 8.620 8.620 8.470 0.150 RESID 21 (S): N 114.600 114.600 117.334 -2.734 RESID 21 (S): HA 4.510 4.510 4.880 -0.370 RESID 21 (S): CA 57.400 57.400 56.105 1.295 RESID 21 (S): CB 64.000 64.000 64.601 -0.601 RESID 21 (S): H 8.100 8.100 7.559 0.541 RESID 22 (M): N 124.500 124.500 119.886 4.614 RESID 22 (M): HA 4.470 4.470 4.282 0.188 RESID 22 (M): CA 55.800 55.800 56.222 -0.423 RESID 22 (M): CB 32.600 32.600 32.119 0.481 RESID 22 (M): H 9.480 9.480 8.583 0.897 RESID 23 (I): N 122.400 122.400 118.744 3.656 RESID 23 (I): HA 4.020 4.020 4.096 -0.076 RESID 23 (I): CA 60.500 60.500 58.796 1.704 RESID 23 (I): CB 37.600 37.600 35.693 1.907 RESID 23 (I): H 8.510 8.510 7.619 0.891 RESID 24 (E): N 129.200 129.200 128.845 0.355 RESID 24 (E): HA 4.370 4.370 4.279 0.091 RESID 24 (E): CA 56.300 56.300 55.439 0.861 RESID 24 (E): CB 31.500 31.500 31.512 -0.012 RESID 24 (E): H 8.180 8.180 8.478 -0.298 RESID 25 (Q): N 124.600 124.600 120.092 4.508 RESID 25 (Q): HA 5.120 5.120 5.341 -0.221 RESID 25 (Q): CA 55.400 55.400 54.265 1.135 RESID 25 (Q): CB 30.500 30.500 31.485 -0.985 RESID 25 (Q): H 8.820 8.820 8.447 0.373 RESID 26 (I): N 118.700 118.700 116.007 2.693 RESID 26 (I): HA 4.820 4.820 5.100 -0.280 RESID 26 (I): CA 59.400 59.400 58.867 0.533 RESID 26 (I): CB 42.900 42.900 42.333 0.567 RESID 26 (I): H 8.810 8.810 9.168 -0.358 RESID 27 (G): N 107.400 107.400 106.400 1.000 RESID 27 (G): CA 43.200 43.200 43.675 -0.475 RESID 27 (G): H 8.200 8.200 8.287 -0.087 RESID 28 (D): N 119.000 119.000 121.072 -2.072 RESID 28 (D): HA 4.420 4.420 4.456 -0.036 RESID 28 (D): CA 57.900 57.900 57.793 0.107 RESID 28 (D): CB 42.200 42.200 41.131 1.069 RESID 28 (D): H 8.130 8.130 8.712 -0.582 RESID 29 (S): N 112.100 112.100 115.200 -3.100 RESID 29 (S): HA 4.320 4.320 4.243 0.077 RESID 29 (S): CA 60.800 60.800 61.343 -0.543 RESID 29 (S): CB 62.700 62.700 62.740 -0.040 RESID 29 (S): H 8.750 8.750 8.044 0.706 RESID 30 (E): N 119.000 119.000 120.239 -1.239 RESID 30 (E): HA 4.590 4.590 4.322 0.268 RESID 30 (E): CA 56.300 56.300 57.793 -1.493 RESID 30 (E): CB 31.700 31.700 30.038 1.662 RESID 30 (E): H 7.660 7.660 8.069 -0.409 RESID 31 (F): N 121.100 121.100 122.000 -0.900 RESID 31 (F): HA 3.580 3.580 3.822 -0.242 RESID 31 (F): CA 63.200 63.200 61.799 1.401 RESID 31 (F): CB 40.800 40.800 38.963 1.837 RESID 31 (F): H 7.510 7.510 8.285 -0.775 RESID 32 (D): N 118.500 118.500 118.456 0.044 RESID 32 (D): HA 4.650 4.650 3.922 0.728 RESID 32 (D): CA 56.700 56.700 58.084 -1.384 RESID 32 (D): CB 40.300 40.300 40.724 -0.424 RESID 32 (D): H 8.890 8.890 7.915 0.975 RESID 33 (N): N 117.100 117.100 117.707 -0.607 RESID 33 (N): HA 4.200 4.200 4.268 -0.068 RESID 33 (N): CA 56.100 56.100 55.860 0.240 RESID 33 (N): CB 39.100 39.100 38.497 0.603 RESID 33 (N): H 8.330 8.330 8.270 0.060 RESID 34 (K): N 112.900 112.900 118.454 -5.554 RESID 34 (K): HA 4.020 4.020 3.918 0.102 RESID 34 (K): CA 56.400 56.400 58.190 -1.790 RESID 34 (K): CB 33.100 33.100 31.544 1.556 RESID 34 (K): H 7.740 7.740 8.238 -0.498 RESID 35 (V): N 114.600 114.600 118.976 -4.376 RESID 35 (V): HA 4.060 4.060 3.515 0.545 RESID 35 (V): CA 63.800 63.800 65.788 -1.988 RESID 35 (V): CB 32.400 32.400 31.670 0.730 RESID 35 (V): H 7.690 7.690 7.824 -0.134 RESID 36 (T): N 110.000 110.000 112.679 -2.679 RESID 36 (T): HA 3.720 3.720 4.030 -0.310 RESID 36 (T): CA 65.300 65.300 63.748 1.552 RESID 36 (T): CB 68.200 68.200 68.730 -0.530 RESID 36 (T): H 7.030 7.030 8.255 -1.226 RESID 37 (S): N 113.600 113.600 114.568 -0.968 RESID 37 (S): HA 4.470 4.470 4.394 0.076 RESID 37 (S): CA 58.800 58.800 58.460 0.340 RESID 37 (S): CB 63.400 63.400 63.021 0.379 RESID 37 (S): H 8.350 8.350 7.785 0.565 RESID 38 (C): N 120.000 120.000 122.905 -2.905 RESID 38 (C): HA 4.080 4.080 4.202 -0.122 RESID 38 (C): CA 59.800 59.800 61.359 -1.559 RESID 38 (C): CB 27.900 27.900 26.353 1.547 RESID 38 (C): H 6.810 6.810 7.487 -0.677 RESID 39 (N): N 124.300 124.300 122.437 1.863 RESID 39 (N): HA 5.110 5.110 4.401 0.709 RESID 39 (N): CA 52.500 52.500 55.309 -2.808 RESID 39 (N): CB 38.600 38.600 38.921 -0.321 RESID 39 (N): H 8.750 8.750 8.558 0.192 RESID 40 (D): N 119.000 119.000 117.668 1.332 RESID 40 (D): HA 4.590 4.590 4.694 -0.104 RESID 40 (D): CA 53.400 53.400 53.903 -0.503 RESID 40 (D): CB 42.100 42.100 42.016 0.084 RESID 40 (D): H 7.720 7.720 7.837 -0.117 RESID 41 (N): N 115.300 115.300 119.289 -3.989 RESID 41 (N): HA 4.180 4.180 4.400 -0.220 RESID 41 (N): CA 54.400 54.400 54.420 -0.020 RESID 41 (N): CB 37.900 37.900 38.391 -0.491 RESID 41 (N): H 9.750 9.750 8.774 0.976 RESID 42 (I): N 120.800 120.800 118.150 2.650 RESID 42 (I): HA 4.020 4.020 4.094 -0.074 RESID 42 (I): CA 59.500 59.500 60.117 -0.617 RESID 42 (I): CB 37.500 37.500 36.085 1.415 RESID 42 (I): H 7.860 7.860 7.787 0.073 RESID 43 (L): N 128.500 128.500 131.425 -2.925 RESID 43 (L): CA 54.600 54.600 54.990 -0.390 RESID 43 (L): CB 42.500 42.500 42.205 0.295 RESID 43 (L): H 8.140 8.140 8.904 -0.764 RESID 44 (I): N 128.800 128.800 128.755 0.045 RESID 44 (I): HA 5.050 5.050 5.208 -0.158 RESID 44 (I): CA 60.000 60.000 60.130 -0.130 RESID 44 (I): CB 40.100 40.100 39.684 0.416 RESID 44 (I): H 9.650 9.650 9.120 0.530 RESID 45 (L): N 129.500 129.500 129.523 -0.023 RESID 45 (L): HA 5.280 5.280 4.738 0.542 RESID 45 (L): CA 54.100 54.100 54.255 -0.156 RESID 45 (L): CB 45.000 45.000 42.350 2.650 RESID 45 (L): H 9.390 9.390 8.786 0.604 RESID 46 (V): N 120.100 120.100 126.653 -6.553 RESID 46 (V): HA 4.600 4.600 5.015 -0.415 RESID 46 (V): CA 61.300 61.300 61.639 -0.339 RESID 46 (V): CB 33.600 33.600 32.535 1.065 RESID 46 (V): H 9.450 9.450 9.453 -0.003 RESID 47 (D): N 125.600 125.600 126.666 -1.066 RESID 47 (D): HA 5.170 5.170 4.949 0.221 RESID 47 (D): CA 52.000 52.000 52.827 -0.827 RESID 47 (D): CB 38.600 38.600 42.420 -3.820 RESID 47 (D): H 9.280 9.280 8.974 0.306 RESID 48 (F): N 118.100 118.100 123.819 -5.719 RESID 48 (F): H 8.750 8.750 9.072 -0.322 RESID 55 (P): HA 4.500 4.500 4.416 0.084 RESID 55 (P): CA 64.800 64.800 64.818 -0.018 RESID 55 (P): CB 32.300 32.300 31.366 0.933 RESID 56 (C): N 110.000 110.000 116.733 -6.733 RESID 56 (C): CA 64.600 64.600 62.181 2.419 RESID 56 (C): CB 34.700 34.700 26.214 8.486 RESID 56 (C): H 8.250 8.250 7.926 0.324 RESID 57 (R): N 120.300 120.300 120.047 0.253 RESID 57 (R): CA 58.900 58.900 59.337 -0.438 RESID 57 (R): CB 29.600 29.600 29.931 -0.331 RESID 57 (R): H 7.990 7.990 7.756 0.234 RESID 58 (S): N 113.600 113.600 113.991 -0.391 RESID 58 (S): HA 4.330 4.330 4.379 -0.049 RESID 58 (S): CA 60.700 60.700 60.421 0.279 RESID 58 (S): CB 62.800 62.800 63.858 -1.058 RESID 58 (S): H 8.000 8.000 7.729 0.271 RESID 59 (L): N 120.600 120.600 122.938 -2.338 RESID 59 (L): HA 4.400 4.400 3.963 0.437 RESID 59 (L): CA 56.100 56.100 58.171 -2.071 RESID 59 (L): CB 43.300 43.300 41.106 2.194 RESID 59 (L): H 7.510 7.510 8.199 -0.689 RESID 60 (E): N 118.700 118.700 118.495 0.205 RESID 60 (E): H 7.340 7.340 8.041 -0.701 RESID 61 (P): HA 4.410 4.410 4.347 0.063 RESID 61 (P): CA 65.600 65.600 65.858 -0.258 RESID 61 (P): CB 30.900 30.900 31.245 -0.346 RESID 62 (Q): N 115.100 115.100 118.519 -3.419 RESID 62 (Q): HA 4.200 4.200 4.006 0.194 RESID 62 (Q): CA 58.100 58.100 59.291 -1.191 RESID 62 (Q): CB 28.500 28.500 28.520 -0.020 RESID 62 (Q): H 7.120 7.120 8.163 -1.043 RESID 63 (L): N 120.000 120.000 119.510 0.490 RESID 63 (L): HA 3.990 3.990 4.020 -0.030 RESID 63 (L): CA 57.400 57.400 57.535 -0.134 RESID 63 (L): CB 41.400 41.400 41.504 -0.104 RESID 63 (L): H 8.150 8.150 8.579 -0.429 RESID 64 (E): N 119.000 119.000 120.065 -1.065 RESID 64 (E): HA 3.840 3.840 3.916 -0.076 RESID 64 (E): CA 59.600 59.600 60.000 -0.400 RESID 64 (E): CB 29.400 29.400 29.193 0.207 RESID 64 (E): H 8.280 8.280 8.492 -0.212 RESID 65 (K): N 117.000 117.000 121.273 -4.273 RESID 65 (K): HA 4.080 4.080 4.258 -0.178 RESID 65 (K): CA 59.100 59.100 59.372 -0.272 RESID 65 (K): CB 32.000 32.000 32.473 -0.473 RESID 65 (K): H 7.170 7.170 7.986 -0.816 RESID 66 (L): N 119.700 119.700 118.999 0.701 RESID 66 (L): HA 4.210 4.210 3.947 0.263 RESID 66 (L): CA 57.900 57.900 57.492 0.409 RESID 66 (L): CB 41.700 41.700 41.602 0.098 RESID 66 (L): H 7.650 7.650 8.177 -0.527 RESID 67 (A): N 120.800 120.800 122.352 -1.552 RESID 67 (A): HA 3.860 3.860 3.926 -0.066 RESID 67 (A): CA 54.700 54.700 55.245 -0.545 RESID 67 (A): CB 18.100 18.100 18.354 -0.254 RESID 67 (A): H 8.470 8.470 8.369 0.101 RESID 68 (Q): N 113.200 113.200 117.663 -4.463 RESID 68 (Q): HA 4.060 4.060 3.971 0.089 RESID 68 (Q): CA 57.700 57.700 58.333 -0.633 RESID 68 (Q): CB 28.900 28.900 28.668 0.232 RESID 68 (Q): H 7.370 7.370 8.026 -0.656 RESID 69 (Q): N 119.500 119.500 118.849 0.651 RESID 69 (Q): HA 4.030 4.030 4.030 -0.000 RESID 69 (Q): CA 57.900 57.900 57.920 -0.020 RESID 69 (Q): CB 29.000 29.000 28.688 0.312 RESID 69 (Q): H 7.960 7.960 7.920 0.040 RESID 70 (Y): N 117.200 117.200 115.382 1.818 RESID 70 (Y): HA 4.990 4.990 4.771 0.219 RESID 70 (Y): CB 57.200 57.200 38.766 18.434 RESID 70 (Y): H 7.970 7.970 8.182 -0.212 RESID 71 (T): N 112.100 112.100 115.413 -3.313 RESID 71 (T): HA 4.190 4.190 4.252 -0.062 RESID 71 (T): CA 64.800 64.800 64.630 0.170 RESID 71 (T): CB 69.300 69.300 68.485 0.815 RESID 71 (T): H 7.100 7.100 8.052 -0.952 RESID 72 (E): N 117.400 117.400 119.227 -1.827 RESID 72 (E): HA 4.300 4.300 4.151 0.149 RESID 72 (E): CA 58.200 58.200 58.369 -0.169 RESID 72 (E): CB 30.200 30.200 29.703 0.498 RESID 72 (E): H 8.620 8.620 8.549 0.071 RESID 73 (N): N 113.100 113.100 114.687 -1.587 RESID 73 (N): HA 5.000 5.000 4.990 0.010 RESID 73 (N): CA 54.100 54.100 52.794 1.306 RESID 73 (N): CB 41.300 41.300 41.881 -0.581 RESID 73 (N): H 8.030 8.030 8.349 -0.319 RESID 74 (V): N 119.300 119.300 120.216 -0.916 RESID 74 (V): HA 5.550 5.550 5.116 0.434 RESID 74 (V): CA 60.000 60.000 60.843 -0.843 RESID 74 (V): CB 35.900 35.900 34.800 1.100 RESID 74 (V): H 7.920 7.920 8.142 -0.222 RESID 75 (K): N 127.500 127.500 125.540 1.960 RESID 75 (K): HA 4.560 4.560 4.727 -0.167 RESID 75 (K): CA 54.200 54.200 54.389 -0.189 RESID 75 (K): CB 36.400 36.400 36.906 -0.506 RESID 75 (K): H 8.690 8.690 8.964 -0.274 RESID 76 (I): N 123.000 123.000 124.514 -1.514 RESID 76 (I): HA 4.600 4.600 4.793 -0.193 RESID 76 (I): CA 60.500 60.500 60.058 0.442 RESID 76 (I): CB 38.600 38.600 39.131 -0.531 RESID 76 (I): H 8.760 8.760 8.769 -0.009 RESID 77 (Y): N 124.500 124.500 126.232 -1.732 RESID 77 (Y): HA 5.680 5.680 5.007 0.673 RESID 77 (Y): CA 55.700 55.700 56.510 -0.810 RESID 77 (Y): CB 43.700 43.700 42.844 0.856 RESID 77 (Y): H 9.060 9.060 9.203 -0.143 RESID 80 (N): HA 4.890 4.890 4.938 -0.048 RESID 80 (N): CB 36.900 36.900 41.355 -4.455 RESID 81 (I): HA 4.980 4.980 4.107 0.873 RESID 81 (I): CA 62.600 62.600 62.215 0.385 RESID 82 (E): HA 4.220 4.220 3.939 0.281 RESID 82 (E): CA 58.900 58.900 59.364 -0.464 RESID 82 (E): CB 29.700 29.700 29.117 0.583 RESID 83 (D): N 113.800 113.800 118.617 -4.817 RESID 83 (D): CA 53.800 53.800 56.197 -2.397 RESID 83 (D): CB 42.900 42.900 40.331 2.569 RESID 83 (D): H 6.780 6.780 8.550 -1.770 RESID 84 (N): N 118.400 118.400 118.008 0.392 RESID 84 (N): HA 5.030 5.030 4.751 0.279 RESID 84 (N): CA 53.800 53.800 52.814 0.986 RESID 84 (N): CB 41.700 41.700 38.269 3.431 RESID 84 (N): H 7.590 7.590 7.971 -0.381 RESID 85 (Q): N 122.200 122.200 120.548 1.652 RESID 85 (Q): HA 4.730 4.730 4.113 0.617 RESID 85 (Q): CA 56.300 56.300 58.270 -1.970 RESID 85 (Q): CB 30.800 30.800 28.630 2.170 RESID 85 (Q): H 9.040 9.040 7.790 1.250 RESID 86 (D): N 126.100 126.100 120.509 5.591 RESID 86 (D): HA 4.410 4.410 4.360 0.050 RESID 86 (D): CA 58.800 58.800 57.483 1.317 RESID 86 (D): CB 40.200 40.200 40.475 -0.275 RESID 86 (D): H 10.270 10.270 8.247 2.023 RESID 87 (V): N 123.900 123.900 119.810 4.090 RESID 87 (V): HA 3.500 3.500 3.667 -0.167 RESID 87 (V): CA 66.700 66.700 66.514 0.186 RESID 87 (V): CB 30.600 30.600 31.090 -0.490 RESID 87 (V): H 8.130 8.130 7.348 0.782 RESID 88 (A): N 121.700 121.700 121.290 0.410 RESID 88 (A): HA 3.520 3.520 3.944 -0.424 RESID 88 (A): CA 55.000 55.000 55.624 -0.624 RESID 88 (A): CB 17.400 17.400 18.073 -0.673 RESID 88 (A): H 9.240 9.240 8.240 1.000 RESID 89 (T): N 113.300 113.300 114.560 -1.260 RESID 89 (T): HA 3.960 3.960 3.951 0.009 RESID 89 (T): CA 66.500 66.500 66.592 -0.092 RESID 89 (T): CB 68.600 68.600 68.508 0.092 RESID 89 (T): H 8.010 8.010 7.735 0.275 RESID 90 (Q): N 123.700 123.700 119.289 4.411 RESID 90 (Q): HA 3.850 3.850 4.119 -0.269 RESID 90 (Q): CA 59.000 59.000 58.206 0.794 RESID 90 (Q): CB 28.100 28.100 28.686 -0.585 RESID 90 (Q): H 8.210 8.210 8.361 -0.151 RESID 91 (Y): N 112.700 112.700 116.844 -4.144 RESID 91 (Y): HA 4.440 4.440 4.506 -0.066 RESID 91 (Y): CA 59.100 59.100 58.767 0.333 RESID 91 (Y): CB 38.600 38.600 38.989 -0.389 RESID 91 (Y): H 7.780 7.780 8.167 -0.387 RESID 92 (G): N 110.000 110.000 109.194 0.806 RESID 92 (G): CA 47.200 47.200 45.256 1.944 RESID 92 (G): H 7.660 7.660 7.890 -0.230 RESID 93 (V): N 121.400 121.400 120.266 1.134 RESID 93 (V): HA 3.880 3.880 3.899 -0.019 RESID 93 (V): CA 63.000 63.000 62.417 0.583 RESID 93 (V): CB 30.600 30.600 30.647 -0.047 RESID 93 (V): H 8.570 8.570 7.931 0.639 RESID 94 (S): N 122.700 122.700 123.911 -1.211 RESID 94 (S): HA 4.510 4.510 4.260 0.250 RESID 94 (S): CA 57.700 57.700 60.475 -2.775 RESID 94 (S): CB 64.300 64.300 63.702 0.598 RESID 94 (S): H 8.460 8.460 8.515 -0.055 RESID 95 (A): N 125.000 125.000 122.458 2.542 RESID 95 (A): HA 4.650 4.650 4.611 0.039 RESID 95 (A): CA 51.500 51.500 50.825 0.675 RESID 95 (A): CB 21.300 21.300 20.514 0.786 RESID 95 (A): H 7.870 7.870 8.014 -0.144 RESID 96 (I): N 113.200 113.200 122.147 -8.947 RESID 96 (I): H 8.420 8.420 8.766 -0.346 RESID 98 (T): HA 5.180 5.180 4.785 0.395 RESID 98 (T): CA 63.600 63.600 61.876 1.724 RESID 98 (T): CB 73.400 73.400 73.128 0.272 RESID 99 (I): N 126.500 126.500 125.982 0.518 RESID 99 (I): HA 5.600 5.600 4.903 0.697 RESID 99 (I): CA 58.500 58.500 60.216 -1.716 RESID 99 (I): CB 40.100 40.100 39.143 0.957 RESID 99 (I): H 9.300 9.300 9.190 0.110 RESID 100 (L): N 125.700 125.700 128.766 -3.066 RESID 100 (L): HA 5.140 5.140 4.515 0.625 RESID 100 (L): CA 53.200 53.200 54.373 -1.173 RESID 100 (L): CB 46.000 46.000 42.778 3.222 RESID 100 (L): H 9.100 9.100 9.310 -0.210 RESID 101 (M): N 117.800 117.800 121.320 -3.520 RESID 101 (M): HA 5.870 5.870 4.944 0.926 RESID 101 (M): CA 54.500 54.500 55.738 -1.238 RESID 101 (M): CB 34.200 34.200 33.993 0.207 RESID 101 (M): H 8.110 8.110 8.551 -0.441 RESID 102 (F): N 123.300 123.300 118.638 4.662 RESID 102 (F): HA 5.580 5.580 4.995 0.585 RESID 102 (F): CA 56.100 56.100 57.001 -0.901 RESID 102 (F): CB 45.000 45.000 43.991 1.009 RESID 102 (F): H 9.970 9.970 9.318 0.652 RESID 103 (K): N 117.000 117.000 120.921 -3.921 RESID 103 (K): HA 4.590 4.590 4.769 -0.179 RESID 103 (K): CA 57.600 57.600 55.880 1.720 RESID 103 (K): CB 36.900 36.900 34.846 2.054 RESID 103 (K): H 8.640 8.640 8.974 -0.334 RESID 104 (N): N 130.400 130.400 126.450 3.950 RESID 104 (N): CA 54.300 54.300 54.087 0.213 RESID 104 (N): CB 37.100 37.100 36.912 0.188 RESID 104 (N): H 10.180 10.180 8.859 1.321 RESID 105 (G): N 103.900 103.900 103.718 0.182 RESID 105 (G): CA 46.100 46.100 45.400 0.700 RESID 105 (G): H 9.840 9.840 8.220 1.620 RESID 106 (K): N 120.300 120.300 122.450 -2.150 RESID 106 (K): HA 4.730 4.730 4.419 0.311 RESID 106 (K): CA 54.500 54.500 55.907 -1.407 RESID 106 (K): CB 34.400 34.400 33.599 0.801 RESID 106 (K): H 7.840 7.840 7.787 0.053 RESID 107 (K): N 124.800 124.800 124.618 0.182 RESID 107 (K): HA 3.620 3.620 4.355 -0.735 RESID 107 (K): CA 56.600 56.600 56.657 -0.057 RESID 107 (K): CB 31.600 31.600 32.679 -1.079 RESID 107 (K): H 8.870 8.870 8.552 0.318 RESID 108 (L): N 128.900 128.900 123.467 5.433 RESID 108 (L): HA 4.440 4.440 4.682 -0.242 RESID 108 (L): CA 55.300 55.300 52.613 2.687 RESID 108 (L): CB 44.200 44.200 45.754 -1.554 RESID 108 (L): H 9.300 9.300 8.124 1.176 RESID 109 (S): N 109.000 109.000 115.618 -6.618 RESID 109 (S): HA 4.550 4.550 4.435 0.115 RESID 109 (S): CA 57.200 57.200 58.580 -1.380 RESID 109 (S): CB 64.500 64.500 64.064 0.436 RESID 109 (S): H 7.260 7.260 8.412 -1.152 RESID 110 (Q): N 120.300 120.300 120.115 0.185 RESID 110 (Q): HA 5.220 5.220 4.875 0.345 RESID 110 (Q): CA 54.500 54.500 54.858 -0.358 RESID 110 (Q): CB 31.900 31.900 32.053 -0.153 RESID 110 (Q): H 8.250 8.250 8.410 -0.160 RESID 111 (V): N 124.000 124.000 128.420 -4.420 RESID 111 (V): HA 4.340 4.340 4.338 0.002 RESID 111 (V): CA 61.800 61.800 60.958 0.842 RESID 111 (V): CB 34.700 34.700 31.981 2.719 RESID 111 (V): H 9.260 9.260 9.104 0.156 RESID 112 (I): N 129.700 129.700 128.108 1.592 RESID 112 (I): CA 61.300 61.300 62.142 -0.842 RESID 112 (I): CB 38.900 38.900 37.771 1.129 RESID 112 (I): H 8.990 8.990 8.525 0.465 RESID 113 (G): N 115.300 115.300 115.302 -0.002 RESID 113 (G): CA 43.800 43.800 45.166 -1.366 RESID 113 (G): H 8.420 8.420 8.472 -0.052 RESID 114 (A): N 120.400 120.400 125.134 -4.734 RESID 114 (A): HA 4.380 4.380 4.626 -0.246 RESID 114 (A): CA 50.600 50.600 51.726 -1.126 RESID 114 (A): CB 18.600 18.600 19.701 -1.101 RESID 114 (A): H 8.400 8.400 8.262 0.138 RESID 115 (D): N 120.700 120.700 123.393 -2.693 RESID 115 (D): HA 4.770 4.770 4.781 -0.011 RESID 115 (D): CA 52.500 52.500 52.977 -0.477 RESID 115 (D): CB 40.700 40.700 42.277 -1.577 RESID 115 (D): H 7.600 7.600 8.005 -0.405 RESID 116 (I): N 125.900 125.900 126.935 -1.035 RESID 116 (I): HA 4.020 4.020 3.878 0.142 RESID 116 (I): CA 60.900 60.900 63.091 -2.191 RESID 116 (I): CB 38.500 38.500 38.242 0.258 RESID 116 (I): H 8.560 8.560 8.932 -0.372 RESID 117 (S): N 117.900 117.900 115.707 2.193 RESID 117 (S): HA 4.190 4.190 4.098 0.092 RESID 117 (S): CA 61.800 61.800 62.006 -0.206 RESID 117 (S): CB 62.000 62.000 62.641 -0.641 RESID 117 (S): H 8.330 8.330 8.095 0.235 RESID 118 (K): N 123.300 123.300 122.269 1.031 RESID 118 (K): HA 4.220 4.220 4.128 0.092 RESID 118 (K): CA 57.900 57.900 58.444 -0.544 RESID 118 (K): CB 32.400 32.400 31.781 0.619 RESID 118 (K): H 7.500 7.500 8.260 -0.760 RESID 119 (I): N 119.000 119.000 120.378 -1.378 RESID 119 (I): HA 3.440 3.440 3.669 -0.229 RESID 119 (I): CA 66.300 66.300 66.016 0.284 RESID 119 (I): CB 37.800 37.800 38.031 -0.231 RESID 119 (I): H 7.620 7.620 7.980 -0.360 RESID 120 (I): N 118.800 118.800 119.741 -0.941 RESID 120 (I): HA 3.440 3.440 3.551 -0.111 RESID 120 (I): CA 66.300 66.300 65.004 1.296 RESID 120 (I): CB 38.300 38.300 37.879 0.421 RESID 120 (I): H 8.400 8.400 8.478 -0.078 RESID 121 (S): N 113.900 113.900 116.008 -2.108 RESID 121 (S): HA 4.190 4.190 4.032 0.158 RESID 121 (S): CA 62.100 62.100 62.195 -0.095 RESID 121 (S): CB 62.500 62.500 62.829 -0.329 RESID 121 (S): H 7.930 7.930 8.225 -0.295 RESID 122 (E): N 119.400 119.400 120.706 -1.306 RESID 122 (E): HA 4.150 4.150 4.053 0.097 RESID 122 (E): CA 58.600 58.600 59.064 -0.464 RESID 122 (E): CB 29.100 29.100 29.294 -0.194 RESID 122 (E): H 8.000 8.000 7.934 0.066 RESID 123 (I): N 121.600 121.600 119.826 1.774 RESID 123 (I): HA 3.380 3.380 3.479 -0.099 RESID 123 (I): CA 66.100 66.100 65.329 0.771 RESID 123 (I): CB 37.800 37.800 37.485 0.315 RESID 123 (I): H 8.350 8.350 8.240 0.110 RESID 124 (N): N 116.000 116.000 117.279 -1.279 RESID 124 (N): HA 4.330 4.330 4.259 0.071 RESID 124 (N): CA 56.000 56.000 55.942 0.058 RESID 124 (N): CB 37.700 37.700 37.886 -0.186 RESID 124 (N): H 8.240 8.240 8.296 -0.056 RESID 125 (N): N 115.400 115.400 118.895 -3.495 RESID 125 (N): HA 4.640 4.640 4.535 0.104 RESID 125 (N): CA 54.400 54.400 55.575 -1.175 RESID 125 (N): CB 39.200 39.200 38.543 0.657 RESID 125 (N): H 7.950 7.950 8.433 -0.483 RESID 126 (N): N 115.400 115.400 116.426 -1.026 RESID 126 (N): HA 5.030 5.030 4.679 0.351 RESID 126 (N): CA 54.300 54.300 54.628 -0.328 RESID 126 (N): CB 42.300 42.300 39.161 3.139 RESID 126 (N): H 7.710 7.710 8.286 -0.576 RESID 127 (I): N 117.300 117.300 120.069 -2.769 RESID 127 (I): HA 4.320 4.320 3.867 0.453 RESID 127 (I): CA 62.300 62.300 63.944 -1.644 RESID 127 (I): CB 39.300 39.300 38.257 1.043 RESID 127 (I): H 7.520 7.520 8.281 -0.761 N HA C CA CB H RESID 11 (T): -0.798 ----- ----- 0.038 0.635 -0.119 RESID 12 (L): 1.066 ----- ----- -0.055 -2.509 -0.731 RESID 13 (E): 1.103 -0.197 ----- -0.052 -2.522 -0.102 RESID 14 (A): -2.817 -0.294 ----- ----- -1.874 0.175 RESID 15 (Q): -2.660 ----- ----- -0.098 ----- -0.213 RESID 16 (T): -1.995 ----- ----- -1.086 1.740 -0.275 RESID 17 (Q): -0.264 ----- ----- -1.060 1.199 0.273 RESID 18 (G): 3.462 ----- ----- -0.706 ----- -0.067 RESID 19 (P): ----- -0.067 ----- 1.165 -0.576 ----- RESID 20 (G): 2.762 ----- ----- 0.025 ----- 0.150 RESID 21 (S): -2.734 -0.370 ----- 1.295 -0.601 0.541 RESID 22 (M): 4.614 0.188 ----- -0.423 0.481 0.897 RESID 23 (I): 3.656 -0.076 ----- 1.704 1.907 0.891 RESID 24 (E): 0.355 0.091 ----- 0.861 -0.012 -0.298 RESID 25 (Q): 4.508 -0.221 ----- 1.135 -0.985 0.373 RESID 26 (I): 2.693 -0.280 ----- 0.533 0.567 -0.358 RESID 27 (G): 1.000 ----- ----- -0.475 ----- -0.087 RESID 28 (D): -2.072 -0.036 ----- 0.107 1.069 -0.582 RESID 29 (S): -3.100 0.077 ----- -0.543 -0.040 0.706 RESID 30 (E): -1.239 0.268 ----- -1.493 1.662 -0.409 RESID 31 (F): -0.900 -0.242 ----- 1.401 1.837 -0.775 RESID 32 (D): 0.044 0.728 ----- -1.384 -0.424 0.975 RESID 33 (N): -0.607 -0.068 ----- 0.240 0.603 0.060 RESID 34 (K): -5.554 0.102 ----- -1.790 1.556 -0.498 RESID 35 (V): -4.376 0.545 ----- -1.988 0.730 -0.134 RESID 36 (T): -2.679 -0.310 ----- 1.552 -0.530 -1.226 RESID 37 (S): -0.968 0.076 ----- 0.340 0.379 0.565 RESID 38 (C): -2.905 -0.122 ----- -1.559 1.547 -0.677 RESID 39 (N): 1.863 0.709 ----- -2.808 -0.321 0.192 RESID 40 (D): 1.332 -0.104 ----- -0.503 0.084 -0.117 RESID 41 (N): -3.989 -0.220 ----- -0.020 -0.491 0.976 RESID 42 (I): 2.650 -0.074 ----- -0.617 1.415 0.073 RESID 43 (L): -2.925 ----- ----- -0.390 0.295 -0.764 RESID 44 (I): 0.045 -0.158 ----- -0.130 0.416 0.530 RESID 45 (L): -0.023 0.542 ----- -0.156 2.650 0.604 RESID 46 (V): -6.553 -0.415 ----- -0.339 1.065 -0.003 RESID 47 (D): -1.066 0.221 ----- -0.827 -3.820 0.306 RESID 48 (F): -5.719 ----- ----- ----- ----- -0.322 RESID 55 (P): ----- 0.084 ----- -0.018 0.933 ----- RESID 56 (C): -6.733 ----- ----- 2.419 8.486 0.324 RESID 57 (R): 0.253 ----- ----- -0.438 -0.331 0.234 RESID 58 (S): -0.391 -0.049 ----- 0.279 -1.058 0.271 RESID 59 (L): -2.338 0.437 ----- -2.071 2.194 -0.689 RESID 60 (E): 0.205 ----- ----- ----- ----- -0.701 RESID 61 (P): ----- 0.063 ----- -0.258 -0.346 ----- RESID 62 (Q): -3.419 0.194 ----- -1.191 -0.020 -1.043 RESID 63 (L): 0.490 -0.030 ----- -0.134 -0.104 -0.429 RESID 64 (E): -1.065 -0.076 ----- -0.400 0.207 -0.212 RESID 65 (K): -4.273 -0.178 ----- -0.272 -0.473 -0.816 RESID 66 (L): 0.701 0.263 ----- 0.409 0.098 -0.527 RESID 67 (A): -1.552 -0.066 ----- -0.545 -0.254 0.101 RESID 68 (Q): -4.463 0.089 ----- -0.633 0.232 -0.656 RESID 69 (Q): 0.651 -0.000 ----- -0.020 0.312 0.040 RESID 70 (Y): 1.818 0.219 ----- ----- 18.434 -0.212 RESID 71 (T): -3.313 -0.062 ----- 0.170 0.815 -0.952 RESID 72 (E): -1.827 0.149 ----- -0.169 0.498 0.071 RESID 73 (N): -1.587 0.010 ----- 1.306 -0.581 -0.319 RESID 74 (V): -0.916 0.434 ----- -0.843 1.100 -0.222 RESID 75 (K): 1.960 -0.167 ----- -0.189 -0.506 -0.274 RESID 76 (I): -1.514 -0.193 ----- 0.442 -0.531 -0.009 RESID 77 (Y): -1.732 0.673 ----- -0.810 0.856 -0.143 RESID 80 (N): ----- -0.048 ----- ----- -4.455 ----- RESID 81 (I): ----- 0.873 ----- 0.385 ----- ----- RESID 82 (E): ----- 0.281 ----- -0.464 0.583 ----- RESID 83 (D): -4.817 ----- ----- -2.397 2.569 -1.770 RESID 84 (N): 0.392 0.279 ----- 0.986 3.431 -0.381 RESID 85 (Q): 1.652 0.617 ----- -1.970 2.170 1.250 RESID 86 (D): 5.591 0.050 ----- 1.317 -0.275 2.023 RESID 87 (V): 4.090 -0.167 ----- 0.186 -0.490 0.782 RESID 88 (A): 0.410 -0.424 ----- -0.624 -0.673 1.000 RESID 89 (T): -1.260 0.009 ----- -0.092 0.092 0.275 RESID 90 (Q): 4.411 -0.269 ----- 0.794 -0.585 -0.151 RESID 91 (Y): -4.144 -0.066 ----- 0.333 -0.389 -0.387 RESID 92 (G): 0.806 ----- ----- 1.944 ----- -0.230 RESID 93 (V): 1.134 -0.019 ----- 0.583 -0.047 0.639 RESID 94 (S): -1.211 0.250 ----- -2.775 0.598 -0.055 RESID 95 (A): 2.542 0.039 ----- 0.675 0.786 -0.144 RESID 96 (I): -8.947 ----- ----- ----- ----- -0.346 RESID 98 (T): ----- 0.395 ----- 1.724 0.272 ----- RESID 99 (I): 0.518 0.697 ----- -1.716 0.957 0.110 RESID 100 (L): -3.066 0.625 ----- -1.173 3.222 -0.210 RESID 101 (M): -3.520 0.926 ----- -1.238 0.207 -0.441 RESID 102 (F): 4.662 0.585 ----- -0.901 1.009 0.652 RESID 103 (K): -3.921 -0.179 ----- 1.720 2.054 -0.334 RESID 104 (N): 3.950 ----- ----- 0.213 0.188 1.321 RESID 105 (G): 0.182 ----- ----- 0.700 ----- 1.620 RESID 106 (K): -2.150 0.311 ----- -1.407 0.801 0.053 RESID 107 (K): 0.182 -0.735 ----- -0.057 -1.079 0.318 RESID 108 (L): 5.433 -0.242 ----- 2.687 -1.554 1.176 RESID 109 (S): -6.618 0.115 ----- -1.380 0.436 -1.152 RESID 110 (Q): 0.185 0.345 ----- -0.358 -0.153 -0.160 RESID 111 (V): -4.420 0.002 ----- 0.842 2.719 0.156 RESID 112 (I): 1.592 ----- ----- -0.842 1.129 0.465 RESID 113 (G): -0.002 ----- ----- -1.366 ----- -0.052 RESID 114 (A): -4.734 -0.246 ----- -1.126 -1.101 0.138 RESID 115 (D): -2.693 -0.011 ----- -0.477 -1.577 -0.405 RESID 116 (I): -1.035 0.142 ----- -2.191 0.258 -0.372 RESID 117 (S): 2.193 0.092 ----- -0.206 -0.641 0.235 RESID 118 (K): 1.031 0.092 ----- -0.544 0.619 -0.760 RESID 119 (I): -1.378 -0.229 ----- 0.284 -0.231 -0.360 RESID 120 (I): -0.941 -0.111 ----- 1.296 0.421 -0.078 RESID 121 (S): -2.108 0.158 ----- -0.095 -0.329 -0.295 RESID 122 (E): -1.306 0.097 ----- -0.464 -0.194 0.066 RESID 123 (I): 1.774 -0.099 ----- 0.771 0.315 0.110 RESID 124 (N): -1.279 0.071 ----- 0.058 -0.186 -0.056 RESID 125 (N): -3.495 0.104 ----- -1.175 0.657 -0.483 RESID 126 (N): -1.026 0.351 ----- -0.328 3.139 -0.576 RESID 127 (I): -2.769 0.453 ----- -1.644 1.043 -0.761 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 102 Average Difference: 0.739 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 100 Average Difference: -0.100 +/- 0.326 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: 1.094 ppm Count: 103 Average Difference: 0.198 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 2.447 ppm Count: 97 Average Difference: -0.544 +/- 2.398 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 102 Average Difference: 0.031 +/- 0.610 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 109.385 0.415 RESID 10 (G): CA 45.100 45.100 44.548 0.551 RESID 10 (G): H 8.490 8.490 8.126 0.364 RESID 11 (T): N 113.600 113.600 115.871 -2.271 RESID 11 (T): CA 62.100 62.100 61.888 0.212 RESID 11 (T): CB 69.900 69.900 69.330 0.570 RESID 11 (T): H 8.100 8.100 8.095 0.005 RESID 12 (L): N 124.000 124.000 129.497 -5.497 RESID 12 (L): CA 55.300 55.300 54.018 1.282 RESID 12 (L): CB 42.200 42.200 41.022 1.178 RESID 12 (L): H 8.390 8.390 8.621 -0.231 RESID 13 (E): N 121.400 121.400 124.436 -3.036 RESID 13 (E): HA 4.220 4.220 4.461 -0.241 RESID 13 (E): CA 56.900 56.900 56.338 0.562 RESID 13 (E): CB 29.900 29.900 28.748 1.152 RESID 13 (E): H 8.440 8.440 8.740 -0.300 RESID 14 (A): N 124.200 124.200 128.431 -4.231 RESID 14 (A): HA 4.300 4.300 4.417 -0.117 RESID 14 (A): CB 19.100 19.100 19.594 -0.494 RESID 14 (A): H 8.290 8.290 8.564 -0.274 RESID 15 (Q): N 119.000 119.000 123.580 -4.580 RESID 15 (Q): CA 55.800 55.800 54.728 1.072 RESID 15 (Q): H 8.380 8.380 8.489 -0.109 RESID 16 (T): N 114.800 114.800 116.784 -1.984 RESID 16 (T): CA 62.000 62.000 62.707 -0.707 RESID 16 (T): CB 69.900 69.900 68.304 1.596 RESID 16 (T): H 8.190 8.190 8.052 0.138 RESID 17 (Q): N 122.300 122.300 124.935 -2.635 RESID 17 (Q): CA 55.700 55.700 55.178 0.522 RESID 17 (Q): CB 29.200 29.200 31.468 -2.268 RESID 17 (Q): H 8.450 8.450 7.862 0.588 RESID 18 (G): N 110.500 110.500 109.904 0.596 RESID 18 (G): CA 44.500 44.500 43.588 0.912 RESID 18 (G): H 8.370 8.370 8.689 -0.319 RESID 19 (P): HA 4.440 4.440 4.475 -0.035 RESID 19 (P): CA 63.400 63.400 63.029 0.371 RESID 19 (P): CB 32.100 32.100 31.503 0.597 RESID 20 (G): N 109.800 109.800 109.242 0.558 RESID 20 (G): CA 45.000 45.000 45.106 -0.106 RESID 20 (G): H 8.620 8.620 8.193 0.427 RESID 21 (S): N 114.600 114.600 113.452 1.148 RESID 21 (S): HA 4.510 4.510 4.111 0.400 RESID 21 (S): CA 57.400 57.400 59.108 -1.708 RESID 21 (S): CB 64.000 64.000 62.276 1.724 RESID 21 (S): H 8.100 8.100 8.017 0.083 RESID 22 (M): N 124.500 124.500 114.915 9.585 RESID 22 (M): HA 4.470 4.470 4.365 0.105 RESID 22 (M): CA 55.800 55.800 55.844 -0.044 RESID 22 (M): CB 32.600 32.600 33.055 -0.455 RESID 22 (M): H 9.480 9.480 8.362 1.118 RESID 23 (I): N 122.400 122.400 119.728 2.672 RESID 23 (I): HA 4.020 4.020 4.442 -0.422 RESID 23 (I): CA 60.500 60.500 58.777 1.723 RESID 23 (I): CB 37.600 37.600 36.437 1.163 RESID 23 (I): H 8.510 8.510 7.411 1.099 RESID 24 (E): N 129.200 129.200 127.163 2.037 RESID 24 (E): HA 4.370 4.370 4.601 -0.231 RESID 24 (E): CA 56.300 56.300 54.396 1.904 RESID 24 (E): CB 31.500 31.500 31.287 0.213 RESID 24 (E): H 8.180 8.180 8.556 -0.376 RESID 25 (Q): N 124.600 124.600 119.229 5.371 RESID 25 (Q): HA 5.120 5.120 5.097 0.023 RESID 25 (Q): CA 55.400 55.400 54.786 0.614 RESID 25 (Q): CB 30.500 30.500 30.960 -0.461 RESID 25 (Q): H 8.820 8.820 8.361 0.459 RESID 26 (I): N 118.700 118.700 116.590 2.110 RESID 26 (I): HA 4.820 4.820 4.765 0.055 RESID 26 (I): CA 59.400 59.400 59.123 0.277 RESID 26 (I): CB 42.900 42.900 42.178 0.722 RESID 26 (I): H 8.810 8.810 8.755 0.055 RESID 27 (G): N 107.400 107.400 108.143 -0.743 RESID 27 (G): CA 43.200 43.200 43.866 -0.666 RESID 27 (G): H 8.200 8.200 8.507 -0.307 RESID 28 (D): N 119.000 119.000 121.269 -2.269 RESID 28 (D): HA 4.420 4.420 4.428 -0.008 RESID 28 (D): CA 57.900 57.900 57.489 0.411 RESID 28 (D): CB 42.200 42.200 40.944 1.256 RESID 28 (D): H 8.130 8.130 8.709 -0.579 RESID 29 (S): N 112.100 112.100 113.096 -0.996 RESID 29 (S): HA 4.320 4.320 4.329 -0.009 RESID 29 (S): CA 60.800 60.800 60.397 0.403 RESID 29 (S): CB 62.700 62.700 62.711 -0.011 RESID 29 (S): H 8.750 8.750 8.569 0.181 RESID 30 (E): N 119.000 119.000 120.476 -1.476 RESID 30 (E): HA 4.590 4.590 4.276 0.314 RESID 30 (E): CA 56.300 56.300 57.604 -1.304 RESID 30 (E): CB 31.700 31.700 29.420 2.280 RESID 30 (E): H 7.660 7.660 7.694 -0.034 RESID 31 (F): N 121.100 121.100 120.663 0.437 RESID 31 (F): HA 3.580 3.580 3.901 -0.321 RESID 31 (F): CA 63.200 63.200 62.721 0.479 RESID 31 (F): CB 40.800 40.800 38.759 2.041 RESID 31 (F): H 7.510 7.510 7.686 -0.176 RESID 32 (D): N 118.500 118.500 117.832 0.668 RESID 32 (D): HA 4.650 4.650 3.974 0.676 RESID 32 (D): CA 56.700 56.700 57.758 -1.058 RESID 32 (D): CB 40.300 40.300 40.908 -0.608 RESID 32 (D): H 8.890 8.890 8.786 0.104 RESID 33 (N): N 117.100 117.100 117.984 -0.884 RESID 33 (N): HA 4.200 4.200 4.274 -0.074 RESID 33 (N): CA 56.100 56.100 55.871 0.229 RESID 33 (N): CB 39.100 39.100 38.042 1.058 RESID 33 (N): H 8.330 8.330 8.160 0.170 RESID 34 (K): N 112.900 112.900 119.390 -6.490 RESID 34 (K): HA 4.020 4.020 3.977 0.043 RESID 34 (K): CA 56.400 56.400 58.023 -1.623 RESID 34 (K): CB 33.100 33.100 31.752 1.348 RESID 34 (K): H 7.740 7.740 8.082 -0.342 RESID 35 (V): N 114.600 114.600 119.052 -4.452 RESID 35 (V): HA 4.060 4.060 3.415 0.645 RESID 35 (V): CA 63.800 63.800 65.797 -1.997 RESID 35 (V): CB 32.400 32.400 30.958 1.442 RESID 35 (V): H 7.690 7.690 7.902 -0.212 RESID 36 (T): N 110.000 110.000 112.376 -2.376 RESID 36 (T): HA 3.720 3.720 4.015 -0.295 RESID 36 (T): CA 65.300 65.300 65.329 -0.029 RESID 36 (T): CB 68.200 68.200 68.933 -0.733 RESID 36 (T): H 7.030 7.030 8.133 -1.103 RESID 37 (S): N 113.600 113.600 116.270 -2.670 RESID 37 (S): HA 4.470 4.470 4.381 0.089 RESID 37 (S): CA 58.800 58.800 58.186 0.614 RESID 37 (S): CB 63.400 63.400 62.450 0.950 RESID 37 (S): H 8.350 8.350 8.144 0.206 RESID 38 (C): N 120.000 120.000 122.021 -2.021 RESID 38 (C): HA 4.080 4.080 4.517 -0.437 RESID 38 (C): CA 59.800 59.800 57.587 2.213 RESID 38 (C): CB 27.900 27.900 26.004 1.896 RESID 38 (C): H 6.810 6.810 7.416 -0.606 RESID 39 (N): N 124.300 124.300 124.146 0.154 RESID 39 (N): HA 5.110 5.110 4.234 0.876 RESID 39 (N): CA 52.500 52.500 55.799 -3.299 RESID 39 (N): CB 38.600 38.600 38.411 0.189 RESID 39 (N): H 8.750 8.750 8.619 0.131 RESID 40 (D): N 119.000 119.000 116.666 2.334 RESID 40 (D): HA 4.590 4.590 4.943 -0.353 RESID 40 (D): CA 53.400 53.400 53.044 0.356 RESID 40 (D): CB 42.100 42.100 43.601 -1.501 RESID 40 (D): H 7.720 7.720 7.886 -0.166 RESID 41 (N): N 115.300 115.300 115.486 -0.186 RESID 41 (N): HA 4.180 4.180 4.283 -0.103 RESID 41 (N): CA 54.400 54.400 54.909 -0.509 RESID 41 (N): CB 37.900 37.900 38.096 -0.196 RESID 41 (N): H 9.750 9.750 9.271 0.479 RESID 42 (I): N 120.800 120.800 118.739 2.061 RESID 42 (I): HA 4.020 4.020 4.141 -0.121 RESID 42 (I): CA 59.500 59.500 60.182 -0.682 RESID 42 (I): CB 37.500 37.500 37.231 0.269 RESID 42 (I): H 7.860 7.860 7.613 0.247 RESID 43 (L): N 128.500 128.500 130.446 -1.946 RESID 43 (L): CA 54.600 54.600 53.735 0.865 RESID 43 (L): CB 42.500 42.500 41.788 0.712 RESID 43 (L): H 8.140 8.140 8.721 -0.581 RESID 44 (I): N 128.800 128.800 127.283 1.517 RESID 44 (I): HA 5.050 5.050 5.064 -0.014 RESID 44 (I): CA 60.000 60.000 60.295 -0.295 RESID 44 (I): CB 40.100 40.100 40.231 -0.131 RESID 44 (I): H 9.650 9.650 9.168 0.482 RESID 45 (L): N 129.500 129.500 129.008 0.492 RESID 45 (L): HA 5.280 5.280 4.997 0.283 RESID 45 (L): CA 54.100 54.100 54.208 -0.108 RESID 45 (L): CB 45.000 45.000 42.901 2.099 RESID 45 (L): H 9.390 9.390 9.307 0.083 RESID 46 (V): N 120.100 120.100 125.784 -5.684 RESID 46 (V): HA 4.600 4.600 4.730 -0.130 RESID 46 (V): CA 61.300 61.300 61.657 -0.357 RESID 46 (V): CB 33.600 33.600 32.802 0.798 RESID 46 (V): H 9.450 9.450 9.335 0.115 RESID 47 (D): N 125.600 125.600 127.775 -2.175 RESID 47 (D): HA 5.170 5.170 5.378 -0.208 RESID 47 (D): CA 52.000 52.000 52.986 -0.986 RESID 47 (D): CB 38.600 38.600 43.673 -5.073 RESID 47 (D): H 9.280 9.280 8.650 0.630 RESID 48 (F): N 118.100 118.100 125.765 -7.665 RESID 48 (F): H 8.750 8.750 8.677 0.073 RESID 55 (P): HA 4.500 4.500 4.382 0.118 RESID 55 (P): CA 64.800 64.800 64.047 0.753 RESID 55 (P): CB 32.300 32.300 31.265 1.035 RESID 56 (C): N 110.000 110.000 117.519 -7.519 RESID 56 (C): CA 64.600 64.600 61.829 2.771 RESID 56 (C): CB 34.700 34.700 26.191 8.509 RESID 56 (C): H 8.250 8.250 7.783 0.467 RESID 57 (R): N 120.300 120.300 120.674 -0.374 RESID 57 (R): CA 58.900 58.900 58.068 0.832 RESID 57 (R): CB 29.600 29.600 29.074 0.526 RESID 57 (R): H 7.990 7.990 7.717 0.273 RESID 58 (S): N 113.600 113.600 114.818 -1.218 RESID 58 (S): HA 4.330 4.330 4.333 -0.003 RESID 58 (S): CA 60.700 60.700 60.530 0.170 RESID 58 (S): CB 62.800 62.800 63.522 -0.722 RESID 58 (S): H 8.000 8.000 7.926 0.075 RESID 59 (L): N 120.600 120.600 122.896 -2.296 RESID 59 (L): HA 4.400 4.400 4.068 0.332 RESID 59 (L): CA 56.100 56.100 57.504 -1.404 RESID 59 (L): CB 43.300 43.300 40.993 2.307 RESID 59 (L): H 7.510 7.510 8.034 -0.524 RESID 60 (E): N 118.700 118.700 119.337 -0.637 RESID 60 (E): H 7.340 7.340 8.140 -0.800 RESID 61 (P): HA 4.410 4.410 4.153 0.257 RESID 61 (P): CA 65.600 65.600 65.956 -0.356 RESID 61 (P): CB 30.900 30.900 31.410 -0.510 RESID 62 (Q): N 115.100 115.100 117.946 -2.846 RESID 62 (Q): HA 4.200 4.200 3.948 0.252 RESID 62 (Q): CA 58.100 58.100 59.330 -1.230 RESID 62 (Q): CB 28.500 28.500 28.561 -0.061 RESID 62 (Q): H 7.120 7.120 8.071 -0.951 RESID 63 (L): N 120.000 120.000 119.569 0.431 RESID 63 (L): HA 3.990 3.990 4.010 -0.020 RESID 63 (L): CA 57.400 57.400 57.743 -0.343 RESID 63 (L): CB 41.400 41.400 41.671 -0.271 RESID 63 (L): H 8.150 8.150 8.673 -0.523 RESID 64 (E): N 119.000 119.000 119.241 -0.241 RESID 64 (E): HA 3.840 3.840 3.953 -0.113 RESID 64 (E): CA 59.600 59.600 59.761 -0.161 RESID 64 (E): CB 29.400 29.400 29.254 0.146 RESID 64 (E): H 8.280 8.280 8.344 -0.064 RESID 65 (K): N 117.000 117.000 121.504 -4.504 RESID 65 (K): HA 4.080 4.080 4.266 -0.186 RESID 65 (K): CA 59.100 59.100 59.468 -0.368 RESID 65 (K): CB 32.000 32.000 32.489 -0.489 RESID 65 (K): H 7.170 7.170 8.052 -0.882 RESID 66 (L): N 119.700 119.700 119.178 0.522 RESID 66 (L): HA 4.210 4.210 4.013 0.197 RESID 66 (L): CA 57.900 57.900 57.494 0.406 RESID 66 (L): CB 41.700 41.700 41.673 0.027 RESID 66 (L): H 7.650 7.650 8.186 -0.536 RESID 67 (A): N 120.800 120.800 121.999 -1.199 RESID 67 (A): HA 3.860 3.860 4.011 -0.151 RESID 67 (A): CA 54.700 54.700 55.168 -0.468 RESID 67 (A): CB 18.100 18.100 18.120 -0.020 RESID 67 (A): H 8.470 8.470 8.331 0.139 RESID 68 (Q): N 113.200 113.200 117.448 -4.248 RESID 68 (Q): HA 4.060 4.060 3.983 0.077 RESID 68 (Q): CA 57.700 57.700 58.488 -0.788 RESID 68 (Q): CB 28.900 28.900 28.716 0.184 RESID 68 (Q): H 7.370 7.370 8.028 -0.658 RESID 69 (Q): N 119.500 119.500 120.603 -1.103 RESID 69 (Q): HA 4.030 4.030 3.997 0.033 RESID 69 (Q): CA 57.900 57.900 58.001 -0.101 RESID 69 (Q): CB 29.000 29.000 28.448 0.552 RESID 69 (Q): H 7.960 7.960 7.983 -0.023 RESID 70 (Y): N 117.200 117.200 114.185 3.015 RESID 70 (Y): HA 4.990 4.990 4.734 0.256 RESID 70 (Y): CB 57.200 57.200 38.605 18.595 RESID 70 (Y): H 7.970 7.970 8.238 -0.268 RESID 71 (T): N 112.100 112.100 115.756 -3.656 RESID 71 (T): HA 4.190 4.190 4.295 -0.105 RESID 71 (T): CA 64.800 64.800 65.313 -0.513 RESID 71 (T): CB 69.300 69.300 68.582 0.719 RESID 71 (T): H 7.100 7.100 7.509 -0.409 RESID 72 (E): N 117.400 117.400 119.555 -2.155 RESID 72 (E): HA 4.300 4.300 4.150 0.150 RESID 72 (E): CA 58.200 58.200 59.008 -0.808 RESID 72 (E): CB 30.200 30.200 29.695 0.505 RESID 72 (E): H 8.620 8.620 8.716 -0.096 RESID 73 (N): N 113.100 113.100 112.951 0.149 RESID 73 (N): HA 5.000 5.000 5.011 -0.011 RESID 73 (N): CA 54.100 54.100 53.181 0.919 RESID 73 (N): CB 41.300 41.300 41.671 -0.371 RESID 73 (N): H 8.030 8.030 8.277 -0.247 RESID 74 (V): N 119.300 119.300 121.860 -2.560 RESID 74 (V): HA 5.550 5.550 5.158 0.392 RESID 74 (V): CA 60.000 60.000 61.267 -1.267 RESID 74 (V): CB 35.900 35.900 32.748 3.152 RESID 74 (V): H 7.920 7.920 8.438 -0.518 RESID 75 (K): N 127.500 127.500 126.606 0.894 RESID 75 (K): HA 4.560 4.560 4.801 -0.241 RESID 75 (K): CA 54.200 54.200 53.944 0.256 RESID 75 (K): CB 36.400 36.400 36.477 -0.077 RESID 75 (K): H 8.690 8.690 9.021 -0.331 RESID 76 (I): N 123.000 123.000 123.296 -0.296 RESID 76 (I): HA 4.600 4.600 5.075 -0.475 RESID 76 (I): CA 60.500 60.500 60.202 0.298 RESID 76 (I): CB 38.600 38.600 39.372 -0.772 RESID 76 (I): H 8.760 8.760 8.256 0.504 RESID 77 (Y): N 124.500 124.500 127.603 -3.103 RESID 77 (Y): HA 5.680 5.680 5.408 0.272 RESID 77 (Y): CA 55.700 55.700 56.412 -0.712 RESID 77 (Y): CB 43.700 43.700 41.702 1.998 RESID 77 (Y): H 9.060 9.060 9.090 -0.030 RESID 80 (N): HA 4.890 4.890 4.801 0.089 RESID 80 (N): CB 36.900 36.900 39.501 -2.600 RESID 81 (I): HA 4.980 4.980 4.185 0.795 RESID 81 (I): CA 62.600 62.600 61.910 0.690 RESID 82 (E): HA 4.220 4.220 3.926 0.294 RESID 82 (E): CA 58.900 58.900 59.152 -0.252 RESID 82 (E): CB 29.700 29.700 29.342 0.358 RESID 83 (D): N 113.800 113.800 117.728 -3.928 RESID 83 (D): CA 53.800 53.800 55.026 -1.226 RESID 83 (D): CB 42.900 42.900 41.075 1.825 RESID 83 (D): H 6.780 6.780 8.300 -1.520 RESID 84 (N): N 118.400 118.400 118.364 0.036 RESID 84 (N): HA 5.030 5.030 4.946 0.084 RESID 84 (N): CA 53.800 53.800 52.883 0.917 RESID 84 (N): CB 41.700 41.700 39.278 2.422 RESID 84 (N): H 7.590 7.590 7.890 -0.300 RESID 85 (Q): N 122.200 122.200 118.869 3.331 RESID 85 (Q): HA 4.730 4.730 4.588 0.142 RESID 85 (Q): CA 56.300 56.300 55.777 0.523 RESID 85 (Q): CB 30.800 30.800 30.755 0.045 RESID 85 (Q): H 9.040 9.040 8.474 0.566 RESID 86 (D): N 126.100 126.100 123.277 2.823 RESID 86 (D): HA 4.410 4.410 4.303 0.107 RESID 86 (D): CA 58.800 58.800 58.547 0.253 RESID 86 (D): CB 40.200 40.200 40.280 -0.080 RESID 86 (D): H 10.270 10.270 7.960 2.310 RESID 87 (V): N 123.900 123.900 118.743 5.157 RESID 87 (V): HA 3.500 3.500 3.704 -0.204 RESID 87 (V): CA 66.700 66.700 66.295 0.405 RESID 87 (V): CB 30.600 30.600 30.892 -0.292 RESID 87 (V): H 8.130 8.130 8.673 -0.543 RESID 88 (A): N 121.700 121.700 121.864 -0.164 RESID 88 (A): HA 3.520 3.520 3.953 -0.433 RESID 88 (A): CA 55.000 55.000 55.297 -0.297 RESID 88 (A): CB 17.400 17.400 18.132 -0.732 RESID 88 (A): H 9.240 9.240 7.933 1.307 RESID 89 (T): N 113.300 113.300 114.169 -0.869 RESID 89 (T): HA 3.960 3.960 3.980 -0.020 RESID 89 (T): CA 66.500 66.500 66.541 -0.041 RESID 89 (T): CB 68.600 68.600 68.593 0.007 RESID 89 (T): H 8.010 8.010 7.792 0.218 RESID 90 (Q): N 123.700 123.700 119.566 4.134 RESID 90 (Q): HA 3.850 3.850 4.031 -0.181 RESID 90 (Q): CA 59.000 59.000 58.303 0.697 RESID 90 (Q): CB 28.100 28.100 28.648 -0.548 RESID 90 (Q): H 8.210 8.210 7.992 0.218 RESID 91 (Y): N 112.700 112.700 116.818 -4.118 RESID 91 (Y): HA 4.440 4.440 4.437 0.003 RESID 91 (Y): CA 59.100 59.100 58.832 0.268 RESID 91 (Y): CB 38.600 38.600 39.407 -0.807 RESID 91 (Y): H 7.780 7.780 8.108 -0.328 RESID 92 (G): N 110.000 110.000 108.683 1.317 RESID 92 (G): CA 47.200 47.200 44.717 2.483 RESID 92 (G): H 7.660 7.660 7.816 -0.156 RESID 93 (V): N 121.400 121.400 122.785 -1.385 RESID 93 (V): HA 3.880 3.880 4.083 -0.203 RESID 93 (V): CA 63.000 63.000 61.107 1.893 RESID 93 (V): CB 30.600 30.600 32.274 -1.674 RESID 93 (V): H 8.570 8.570 7.928 0.642 RESID 94 (S): N 122.700 122.700 120.391 2.309 RESID 94 (S): HA 4.510 4.510 4.626 -0.116 RESID 94 (S): CA 57.700 57.700 58.367 -0.667 RESID 94 (S): CB 64.300 64.300 64.141 0.159 RESID 94 (S): H 8.460 8.460 8.746 -0.286 RESID 95 (A): N 125.000 125.000 123.229 1.771 RESID 95 (A): HA 4.650 4.650 4.762 -0.112 RESID 95 (A): CA 51.500 51.500 51.736 -0.236 RESID 95 (A): CB 21.300 21.300 20.705 0.595 RESID 95 (A): H 7.870 7.870 7.489 0.381 RESID 96 (I): N 113.200 113.200 119.640 -6.440 RESID 96 (I): H 8.420 8.420 8.747 -0.327 RESID 98 (T): HA 5.180 5.180 5.039 0.141 RESID 98 (T): CA 63.600 63.600 62.097 1.503 RESID 98 (T): CB 73.400 73.400 72.058 1.342 RESID 99 (I): N 126.500 126.500 128.495 -1.995 RESID 99 (I): HA 5.600 5.600 4.643 0.957 RESID 99 (I): CA 58.500 58.500 60.201 -1.701 RESID 99 (I): CB 40.100 40.100 38.948 1.152 RESID 99 (I): H 9.300 9.300 9.350 -0.050 RESID 100 (L): N 125.700 125.700 128.956 -3.256 RESID 100 (L): HA 5.140 5.140 4.465 0.675 RESID 100 (L): CA 53.200 53.200 54.704 -1.504 RESID 100 (L): CB 46.000 46.000 42.306 3.694 RESID 100 (L): H 9.100 9.100 9.204 -0.104 RESID 101 (M): N 117.800 117.800 121.727 -3.927 RESID 101 (M): HA 5.870 5.870 5.408 0.462 RESID 101 (M): CA 54.500 54.500 55.145 -0.645 RESID 101 (M): CB 34.200 34.200 34.599 -0.399 RESID 101 (M): H 8.110 8.110 8.359 -0.249 RESID 102 (F): N 123.300 123.300 117.262 6.038 RESID 102 (F): HA 5.580 5.580 5.043 0.537 RESID 102 (F): CA 56.100 56.100 56.981 -0.881 RESID 102 (F): CB 45.000 45.000 44.125 0.875 RESID 102 (F): H 9.970 9.970 9.027 0.943 RESID 103 (K): N 117.000 117.000 120.463 -3.463 RESID 103 (K): HA 4.590 4.590 5.275 -0.685 RESID 103 (K): CA 57.600 57.600 55.570 2.030 RESID 103 (K): CB 36.900 36.900 35.135 1.765 RESID 103 (K): H 8.640 8.640 8.896 -0.256 RESID 104 (N): N 130.400 130.400 126.169 4.231 RESID 104 (N): CA 54.300 54.300 54.324 -0.024 RESID 104 (N): CB 37.100 37.100 37.803 -0.703 RESID 104 (N): H 10.180 10.180 9.194 0.986 RESID 105 (G): N 103.900 103.900 102.958 0.942 RESID 105 (G): CA 46.100 46.100 45.142 0.958 RESID 105 (G): H 9.840 9.840 8.687 1.153 RESID 106 (K): N 120.300 120.300 121.859 -1.559 RESID 106 (K): HA 4.730 4.730 4.345 0.385 RESID 106 (K): CA 54.500 54.500 56.125 -1.625 RESID 106 (K): CB 34.400 34.400 33.581 0.819 RESID 106 (K): H 7.840 7.840 7.691 0.149 RESID 107 (K): N 124.800 124.800 124.055 0.745 RESID 107 (K): HA 3.620 3.620 4.370 -0.750 RESID 107 (K): CA 56.600 56.600 57.845 -1.245 RESID 107 (K): CB 31.600 31.600 32.649 -1.049 RESID 107 (K): H 8.870 8.870 8.538 0.332 RESID 108 (L): N 128.900 128.900 123.527 5.373 RESID 108 (L): HA 4.440 4.440 4.444 -0.004 RESID 108 (L): CA 55.300 55.300 54.139 1.161 RESID 108 (L): CB 44.200 44.200 45.114 -0.914 RESID 108 (L): H 9.300 9.300 8.323 0.977 RESID 109 (S): N 109.000 109.000 116.154 -7.154 RESID 109 (S): HA 4.550 4.550 4.478 0.072 RESID 109 (S): CA 57.200 57.200 58.885 -1.685 RESID 109 (S): CB 64.500 64.500 63.969 0.531 RESID 109 (S): H 7.260 7.260 8.464 -1.204 RESID 110 (Q): N 120.300 120.300 120.807 -0.507 RESID 110 (Q): HA 5.220 5.220 4.897 0.323 RESID 110 (Q): CA 54.500 54.500 54.532 -0.032 RESID 110 (Q): CB 31.900 31.900 31.592 0.308 RESID 110 (Q): H 8.250 8.250 8.334 -0.084 RESID 111 (V): N 124.000 124.000 128.168 -4.168 RESID 111 (V): HA 4.340 4.340 4.163 0.177 RESID 111 (V): CA 61.800 61.800 62.341 -0.541 RESID 111 (V): CB 34.700 34.700 32.604 2.096 RESID 111 (V): H 9.260 9.260 9.171 0.089 RESID 112 (I): N 129.700 129.700 129.120 0.580 RESID 112 (I): CA 61.300 61.300 59.610 1.690 RESID 112 (I): CB 38.900 38.900 36.041 2.859 RESID 112 (I): H 8.990 8.990 8.574 0.416 RESID 113 (G): N 115.300 115.300 116.167 -0.867 RESID 113 (G): CA 43.800 43.800 44.682 -0.882 RESID 113 (G): H 8.420 8.420 8.459 -0.039 RESID 114 (A): N 120.400 120.400 123.695 -3.295 RESID 114 (A): HA 4.380 4.380 4.378 0.002 RESID 114 (A): CA 50.600 50.600 51.646 -1.046 RESID 114 (A): CB 18.600 18.600 18.441 0.159 RESID 114 (A): H 8.400 8.400 8.616 -0.216 RESID 115 (D): N 120.700 120.700 123.943 -3.243 RESID 115 (D): HA 4.770 4.770 4.831 -0.061 RESID 115 (D): CA 52.500 52.500 52.290 0.210 RESID 115 (D): CB 40.700 40.700 41.618 -0.918 RESID 115 (D): H 7.600 7.600 7.962 -0.362 RESID 116 (I): N 125.900 125.900 126.768 -0.868 RESID 116 (I): HA 4.020 4.020 3.793 0.227 RESID 116 (I): CA 60.900 60.900 63.056 -2.156 RESID 116 (I): CB 38.500 38.500 37.991 0.509 RESID 116 (I): H 8.560 8.560 8.604 -0.044 RESID 117 (S): N 117.900 117.900 115.024 2.876 RESID 117 (S): HA 4.190 4.190 4.119 0.071 RESID 117 (S): CA 61.800 61.800 62.498 -0.698 RESID 117 (S): CB 62.000 62.000 62.829 -0.829 RESID 117 (S): H 8.330 8.330 8.139 0.191 RESID 118 (K): N 123.300 123.300 121.740 1.560 RESID 118 (K): HA 4.220 4.220 4.101 0.119 RESID 118 (K): CA 57.900 57.900 58.636 -0.736 RESID 118 (K): CB 32.400 32.400 31.955 0.445 RESID 118 (K): H 7.500 7.500 7.703 -0.203 RESID 119 (I): N 119.000 119.000 120.552 -1.552 RESID 119 (I): HA 3.440 3.440 3.683 -0.243 RESID 119 (I): CA 66.300 66.300 65.920 0.380 RESID 119 (I): CB 37.800 37.800 38.070 -0.270 RESID 119 (I): H 7.620 7.620 8.098 -0.478 RESID 120 (I): N 118.800 118.800 119.584 -0.784 RESID 120 (I): HA 3.440 3.440 3.543 -0.103 RESID 120 (I): CA 66.300 66.300 64.957 1.343 RESID 120 (I): CB 38.300 38.300 37.884 0.416 RESID 120 (I): H 8.400 8.400 8.267 0.133 RESID 121 (S): N 113.900 113.900 116.119 -2.219 RESID 121 (S): HA 4.190 4.190 4.040 0.150 RESID 121 (S): CA 62.100 62.100 62.248 -0.148 RESID 121 (S): CB 62.500 62.500 62.902 -0.402 RESID 121 (S): H 7.930 7.930 8.226 -0.296 RESID 122 (E): N 119.400 119.400 120.493 -1.093 RESID 122 (E): HA 4.150 4.150 4.104 0.046 RESID 122 (E): CA 58.600 58.600 58.395 0.205 RESID 122 (E): CB 29.100 29.100 29.259 -0.159 RESID 122 (E): H 8.000 8.000 8.003 -0.003 RESID 123 (I): N 121.600 121.600 120.562 1.038 RESID 123 (I): HA 3.380 3.380 3.488 -0.108 RESID 123 (I): CA 66.100 66.100 65.528 0.572 RESID 123 (I): CB 37.800 37.800 37.559 0.241 RESID 123 (I): H 8.350 8.350 8.290 0.060 RESID 124 (N): N 116.000 116.000 117.323 -1.323 RESID 124 (N): HA 4.330 4.330 4.259 0.071 RESID 124 (N): CA 56.000 56.000 56.020 -0.020 RESID 124 (N): CB 37.700 37.700 37.833 -0.133 RESID 124 (N): H 8.240 8.240 8.287 -0.047 RESID 125 (N): N 115.400 115.400 119.160 -3.760 RESID 125 (N): HA 4.640 4.640 4.499 0.141 RESID 125 (N): CA 54.400 54.400 55.673 -1.273 RESID 125 (N): CB 39.200 39.200 38.492 0.708 RESID 125 (N): H 7.950 7.950 8.346 -0.396 RESID 126 (N): N 115.400 115.400 115.957 -0.557 RESID 126 (N): HA 5.030 5.030 4.663 0.367 RESID 126 (N): CA 54.300 54.300 55.382 -1.082 RESID 126 (N): CB 42.300 42.300 39.631 2.669 RESID 126 (N): H 7.710 7.710 8.202 -0.492 RESID 127 (I): N 117.300 117.300 119.844 -2.544 RESID 127 (I): HA 4.320 4.320 3.817 0.503 RESID 127 (I): CA 62.300 62.300 64.906 -2.607 RESID 127 (I): CB 39.300 39.300 38.623 0.677 RESID 127 (I): H 7.520 7.520 8.135 -0.615 N HA C CA CB H RESID 11 (T): -2.271 ----- ----- 0.212 0.570 0.005 RESID 12 (L): -5.497 ----- ----- 1.282 1.178 -0.231 RESID 13 (E): -3.036 -0.241 ----- 0.562 1.152 -0.300 RESID 14 (A): -4.231 -0.117 ----- ----- -0.494 -0.274 RESID 15 (Q): -4.580 ----- ----- 1.072 ----- -0.109 RESID 16 (T): -1.984 ----- ----- -0.707 1.596 0.138 RESID 17 (Q): -2.635 ----- ----- 0.522 -2.268 0.588 RESID 18 (G): 0.596 ----- ----- 0.912 ----- -0.319 RESID 19 (P): ----- -0.035 ----- 0.371 0.597 ----- RESID 20 (G): 0.558 ----- ----- -0.106 ----- 0.427 RESID 21 (S): 1.148 0.400 ----- -1.708 1.724 0.083 RESID 22 (M): 9.585 0.105 ----- -0.044 -0.455 1.118 RESID 23 (I): 2.672 -0.422 ----- 1.723 1.163 1.099 RESID 24 (E): 2.037 -0.231 ----- 1.904 0.213 -0.376 RESID 25 (Q): 5.371 0.023 ----- 0.614 -0.461 0.459 RESID 26 (I): 2.110 0.055 ----- 0.277 0.722 0.055 RESID 27 (G): -0.743 ----- ----- -0.666 ----- -0.307 RESID 28 (D): -2.269 -0.008 ----- 0.411 1.256 -0.579 RESID 29 (S): -0.996 -0.009 ----- 0.403 -0.011 0.181 RESID 30 (E): -1.476 0.314 ----- -1.304 2.280 -0.034 RESID 31 (F): 0.437 -0.321 ----- 0.479 2.041 -0.176 RESID 32 (D): 0.668 0.676 ----- -1.058 -0.608 0.104 RESID 33 (N): -0.884 -0.074 ----- 0.229 1.058 0.170 RESID 34 (K): -6.490 0.043 ----- -1.623 1.348 -0.342 RESID 35 (V): -4.452 0.645 ----- -1.997 1.442 -0.212 RESID 36 (T): -2.376 -0.295 ----- -0.029 -0.733 -1.103 RESID 37 (S): -2.670 0.089 ----- 0.614 0.950 0.206 RESID 38 (C): -2.021 -0.437 ----- 2.213 1.896 -0.606 RESID 39 (N): 0.154 0.876 ----- -3.299 0.189 0.131 RESID 40 (D): 2.334 -0.353 ----- 0.356 -1.501 -0.166 RESID 41 (N): -0.186 -0.103 ----- -0.509 -0.196 0.479 RESID 42 (I): 2.061 -0.121 ----- -0.682 0.269 0.247 RESID 43 (L): -1.946 ----- ----- 0.865 0.712 -0.581 RESID 44 (I): 1.517 -0.014 ----- -0.295 -0.131 0.482 RESID 45 (L): 0.492 0.283 ----- -0.108 2.099 0.083 RESID 46 (V): -5.684 -0.130 ----- -0.357 0.798 0.115 RESID 47 (D): -2.175 -0.208 ----- -0.986 -5.073 0.630 RESID 48 (F): -7.665 ----- ----- ----- ----- 0.073 RESID 55 (P): ----- 0.118 ----- 0.753 1.035 ----- RESID 56 (C): -7.519 ----- ----- 2.771 8.509 0.467 RESID 57 (R): -0.374 ----- ----- 0.832 0.526 0.273 RESID 58 (S): -1.218 -0.003 ----- 0.170 -0.722 0.075 RESID 59 (L): -2.296 0.332 ----- -1.404 2.307 -0.524 RESID 60 (E): -0.637 ----- ----- ----- ----- -0.800 RESID 61 (P): ----- 0.257 ----- -0.356 -0.510 ----- RESID 62 (Q): -2.846 0.252 ----- -1.230 -0.061 -0.951 RESID 63 (L): 0.431 -0.020 ----- -0.343 -0.271 -0.523 RESID 64 (E): -0.241 -0.113 ----- -0.161 0.146 -0.064 RESID 65 (K): -4.504 -0.186 ----- -0.368 -0.489 -0.882 RESID 66 (L): 0.522 0.197 ----- 0.406 0.027 -0.536 RESID 67 (A): -1.199 -0.151 ----- -0.468 -0.020 0.139 RESID 68 (Q): -4.248 0.077 ----- -0.788 0.184 -0.658 RESID 69 (Q): -1.103 0.033 ----- -0.101 0.552 -0.023 RESID 70 (Y): 3.015 0.256 ----- ----- 18.595 -0.268 RESID 71 (T): -3.656 -0.105 ----- -0.513 0.719 -0.409 RESID 72 (E): -2.155 0.150 ----- -0.808 0.505 -0.096 RESID 73 (N): 0.149 -0.011 ----- 0.919 -0.371 -0.247 RESID 74 (V): -2.560 0.392 ----- -1.267 3.152 -0.518 RESID 75 (K): 0.894 -0.241 ----- 0.256 -0.077 -0.331 RESID 76 (I): -0.296 -0.475 ----- 0.298 -0.772 0.504 RESID 77 (Y): -3.103 0.272 ----- -0.712 1.998 -0.030 RESID 80 (N): ----- 0.089 ----- ----- -2.600 ----- RESID 81 (I): ----- 0.795 ----- 0.690 ----- ----- RESID 82 (E): ----- 0.294 ----- -0.252 0.358 ----- RESID 83 (D): -3.928 ----- ----- -1.226 1.825 -1.520 RESID 84 (N): 0.036 0.084 ----- 0.917 2.422 -0.300 RESID 85 (Q): 3.331 0.142 ----- 0.523 0.045 0.566 RESID 86 (D): 2.823 0.107 ----- 0.253 -0.080 2.310 RESID 87 (V): 5.157 -0.204 ----- 0.405 -0.292 -0.543 RESID 88 (A): -0.164 -0.433 ----- -0.297 -0.732 1.307 RESID 89 (T): -0.869 -0.020 ----- -0.041 0.007 0.218 RESID 90 (Q): 4.134 -0.181 ----- 0.697 -0.548 0.218 RESID 91 (Y): -4.118 0.003 ----- 0.268 -0.807 -0.328 RESID 92 (G): 1.317 ----- ----- 2.483 ----- -0.156 RESID 93 (V): -1.385 -0.203 ----- 1.893 -1.674 0.642 RESID 94 (S): 2.309 -0.116 ----- -0.667 0.159 -0.286 RESID 95 (A): 1.771 -0.112 ----- -0.236 0.595 0.381 RESID 96 (I): -6.440 ----- ----- ----- ----- -0.327 RESID 98 (T): ----- 0.141 ----- 1.503 1.342 ----- RESID 99 (I): -1.995 0.957 ----- -1.701 1.152 -0.050 RESID 100 (L): -3.256 0.675 ----- -1.504 3.694 -0.104 RESID 101 (M): -3.927 0.462 ----- -0.645 -0.399 -0.249 RESID 102 (F): 6.038 0.537 ----- -0.881 0.875 0.943 RESID 103 (K): -3.463 -0.685 ----- 2.030 1.765 -0.256 RESID 104 (N): 4.231 ----- ----- -0.024 -0.703 0.986 RESID 105 (G): 0.942 ----- ----- 0.958 ----- 1.153 RESID 106 (K): -1.559 0.385 ----- -1.625 0.819 0.149 RESID 107 (K): 0.745 -0.750 ----- -1.245 -1.049 0.332 RESID 108 (L): 5.373 -0.004 ----- 1.161 -0.914 0.977 RESID 109 (S): -7.154 0.072 ----- -1.685 0.531 -1.204 RESID 110 (Q): -0.507 0.323 ----- -0.032 0.308 -0.084 RESID 111 (V): -4.168 0.177 ----- -0.541 2.096 0.089 RESID 112 (I): 0.580 ----- ----- 1.690 2.859 0.416 RESID 113 (G): -0.867 ----- ----- -0.882 ----- -0.039 RESID 114 (A): -3.295 0.002 ----- -1.046 0.159 -0.216 RESID 115 (D): -3.243 -0.061 ----- 0.210 -0.918 -0.362 RESID 116 (I): -0.868 0.227 ----- -2.156 0.509 -0.044 RESID 117 (S): 2.876 0.071 ----- -0.698 -0.829 0.191 RESID 118 (K): 1.560 0.119 ----- -0.736 0.445 -0.203 RESID 119 (I): -1.552 -0.243 ----- 0.380 -0.270 -0.478 RESID 120 (I): -0.784 -0.103 ----- 1.343 0.416 0.133 RESID 121 (S): -2.219 0.150 ----- -0.148 -0.402 -0.296 RESID 122 (E): -1.093 0.046 ----- 0.205 -0.159 -0.003 RESID 123 (I): 1.038 -0.108 ----- 0.572 0.241 0.060 RESID 124 (N): -1.323 0.071 ----- -0.020 -0.133 -0.047 RESID 125 (N): -3.760 0.141 ----- -1.273 0.708 -0.396 RESID 126 (N): -0.557 0.367 ----- -1.082 2.669 -0.492 RESID 127 (I): -2.544 0.503 ----- -2.607 0.677 -0.615 DATA CS_STAT_INFO N RMS: 3.140 ppm Count: 102 Average Difference: 0.861 +/- 3.035 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 100 Average Difference: -0.075 +/- 0.330 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: 1.086 ppm Count: 103 Average Difference: 0.069 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 2.449 ppm Count: 97 Average Difference: -0.644 +/- 2.375 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 102 Average Difference: 0.014 +/- 0.552 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 109.809 -0.009 RESID 10 (G): CA 45.100 45.100 46.069 -0.969 RESID 10 (G): H 8.490 8.490 8.072 0.418 RESID 11 (T): N 113.600 113.600 119.472 -5.872 RESID 11 (T): CA 62.100 62.100 63.246 -1.147 RESID 11 (T): CB 69.900 69.900 67.119 2.781 RESID 11 (T): H 8.100 8.100 8.077 0.023 RESID 12 (L): N 124.000 124.000 127.204 -3.204 RESID 12 (L): CA 55.300 55.300 54.245 1.055 RESID 12 (L): CB 42.200 42.200 42.321 -0.121 RESID 12 (L): H 8.390 8.390 7.805 0.585 RESID 13 (E): N 121.400 121.400 123.984 -2.584 RESID 13 (E): HA 4.220 4.220 4.105 0.115 RESID 13 (E): CA 56.900 56.900 56.911 -0.011 RESID 13 (E): CB 29.900 29.900 28.517 1.383 RESID 13 (E): H 8.440 8.440 8.740 -0.300 RESID 14 (A): N 124.200 124.200 129.724 -5.524 RESID 14 (A): HA 4.300 4.300 4.240 0.060 RESID 14 (A): CB 19.100 19.100 19.807 -0.707 RESID 14 (A): H 8.290 8.290 8.998 -0.708 RESID 15 (Q): N 119.000 119.000 118.333 0.667 RESID 15 (Q): CA 55.800 55.800 55.267 0.533 RESID 15 (Q): H 8.380 8.380 8.078 0.302 RESID 16 (T): N 114.800 114.800 116.197 -1.397 RESID 16 (T): CA 62.000 62.000 62.684 -0.684 RESID 16 (T): CB 69.900 69.900 68.596 1.304 RESID 16 (T): H 8.190 8.190 8.679 -0.489 RESID 17 (Q): N 122.300 122.300 118.152 4.148 RESID 17 (Q): CA 55.700 55.700 57.606 -1.906 RESID 17 (Q): CB 29.200 29.200 29.233 -0.033 RESID 17 (Q): H 8.450 8.450 8.274 0.176 RESID 18 (G): N 110.500 110.500 108.827 1.673 RESID 18 (G): CA 44.500 44.500 44.809 -0.309 RESID 18 (G): H 8.370 8.370 8.004 0.366 RESID 19 (P): HA 4.440 4.440 4.439 0.001 RESID 19 (P): CA 63.400 63.400 63.089 0.311 RESID 19 (P): CB 32.100 32.100 32.303 -0.203 RESID 20 (G): N 109.800 109.800 108.339 1.461 RESID 20 (G): CA 45.000 45.000 44.960 0.040 RESID 20 (G): H 8.620 8.620 7.587 1.033 RESID 21 (S): N 114.600 114.600 119.507 -4.907 RESID 21 (S): HA 4.510 4.510 4.397 0.113 RESID 21 (S): CA 57.400 57.400 59.233 -1.833 RESID 21 (S): CB 64.000 64.000 62.725 1.275 RESID 21 (S): H 8.100 8.100 8.871 -0.771 RESID 22 (M): N 124.500 124.500 120.934 3.566 RESID 22 (M): HA 4.470 4.470 4.278 0.192 RESID 22 (M): CA 55.800 55.800 55.887 -0.087 RESID 22 (M): CB 32.600 32.600 32.978 -0.378 RESID 22 (M): H 9.480 9.480 8.824 0.656 RESID 23 (I): N 122.400 122.400 119.967 2.433 RESID 23 (I): HA 4.020 4.020 3.900 0.120 RESID 23 (I): CA 60.500 60.500 60.205 0.295 RESID 23 (I): CB 37.600 37.600 35.527 2.073 RESID 23 (I): H 8.510 8.510 8.061 0.449 RESID 24 (E): N 129.200 129.200 129.102 0.098 RESID 24 (E): HA 4.370 4.370 4.267 0.103 RESID 24 (E): CA 56.300 56.300 55.438 0.862 RESID 24 (E): CB 31.500 31.500 30.552 0.948 RESID 24 (E): H 8.180 8.180 8.219 -0.039 RESID 25 (Q): N 124.600 124.600 124.786 -0.186 RESID 25 (Q): HA 5.120 5.120 4.291 0.829 RESID 25 (Q): CA 55.400 55.400 56.197 -0.797 RESID 25 (Q): CB 30.500 30.500 28.917 1.583 RESID 25 (Q): H 8.820 8.820 8.389 0.431 RESID 26 (I): N 118.700 118.700 117.085 1.615 RESID 26 (I): HA 4.820 4.820 4.722 0.098 RESID 26 (I): CA 59.400 59.400 58.852 0.548 RESID 26 (I): CB 42.900 42.900 41.494 1.406 RESID 26 (I): H 8.810 8.810 8.534 0.276 RESID 27 (G): N 107.400 107.400 107.761 -0.361 RESID 27 (G): CA 43.200 43.200 43.362 -0.162 RESID 27 (G): H 8.200 8.200 8.263 -0.063 RESID 28 (D): N 119.000 119.000 119.621 -0.621 RESID 28 (D): HA 4.420 4.420 4.735 -0.315 RESID 28 (D): CA 57.900 57.900 58.094 -0.194 RESID 28 (D): CB 42.200 42.200 40.928 1.272 RESID 28 (D): H 8.130 8.130 8.961 -0.831 RESID 29 (S): N 112.100 112.100 113.001 -0.901 RESID 29 (S): HA 4.320 4.320 4.490 -0.170 RESID 29 (S): CA 60.800 60.800 59.947 0.854 RESID 29 (S): CB 62.700 62.700 62.776 -0.076 RESID 29 (S): H 8.750 8.750 8.402 0.348 RESID 30 (E): N 119.000 119.000 120.724 -1.724 RESID 30 (E): HA 4.590 4.590 4.431 0.159 RESID 30 (E): CA 56.300 56.300 57.230 -0.930 RESID 30 (E): CB 31.700 31.700 29.441 2.259 RESID 30 (E): H 7.660 7.660 7.769 -0.109 RESID 31 (F): N 121.100 121.100 119.865 1.235 RESID 31 (F): HA 3.580 3.580 3.814 -0.234 RESID 31 (F): CA 63.200 63.200 62.933 0.267 RESID 31 (F): CB 40.800 40.800 38.463 2.337 RESID 31 (F): H 7.510 7.510 7.666 -0.156 RESID 32 (D): N 118.500 118.500 117.212 1.288 RESID 32 (D): HA 4.650 4.650 4.157 0.493 RESID 32 (D): CA 56.700 56.700 57.175 -0.475 RESID 32 (D): CB 40.300 40.300 39.891 0.409 RESID 32 (D): H 8.890 8.890 8.825 0.065 RESID 33 (N): N 117.100 117.100 120.053 -2.953 RESID 33 (N): HA 4.200 4.200 4.334 -0.134 RESID 33 (N): CA 56.100 56.100 55.886 0.214 RESID 33 (N): CB 39.100 39.100 38.285 0.815 RESID 33 (N): H 8.330 8.330 8.130 0.200 RESID 34 (K): N 112.900 112.900 118.499 -5.599 RESID 34 (K): HA 4.020 4.020 3.896 0.124 RESID 34 (K): CA 56.400 56.400 58.626 -2.226 RESID 34 (K): CB 33.100 33.100 31.808 1.292 RESID 34 (K): H 7.740 7.740 8.140 -0.400 RESID 35 (V): N 114.600 114.600 118.442 -3.842 RESID 35 (V): HA 4.060 4.060 3.577 0.483 RESID 35 (V): CA 63.800 63.800 66.302 -2.502 RESID 35 (V): CB 32.400 32.400 31.341 1.059 RESID 35 (V): H 7.690 7.690 8.356 -0.666 RESID 36 (T): N 110.000 110.000 112.041 -2.041 RESID 36 (T): HA 3.720 3.720 3.973 -0.253 RESID 36 (T): CA 65.300 65.300 65.092 0.208 RESID 36 (T): CB 68.200 68.200 68.358 -0.158 RESID 36 (T): H 7.030 7.030 8.295 -1.265 RESID 37 (S): N 113.600 113.600 115.913 -2.313 RESID 37 (S): HA 4.470 4.470 4.309 0.161 RESID 37 (S): CA 58.800 58.800 59.050 -0.250 RESID 37 (S): CB 63.400 63.400 62.828 0.572 RESID 37 (S): H 8.350 8.350 7.897 0.453 RESID 38 (C): N 120.000 120.000 121.750 -1.750 RESID 38 (C): HA 4.080 4.080 4.355 -0.275 RESID 38 (C): CA 59.800 59.800 60.322 -0.522 RESID 38 (C): CB 27.900 27.900 27.527 0.373 RESID 38 (C): H 6.810 6.810 7.561 -0.751 RESID 39 (N): N 124.300 124.300 125.444 -1.144 RESID 39 (N): HA 5.110 5.110 4.647 0.463 RESID 39 (N): CA 52.500 52.500 55.089 -2.589 RESID 39 (N): CB 38.600 38.600 39.253 -0.653 RESID 39 (N): H 8.750 8.750 8.718 0.032 RESID 40 (D): N 119.000 119.000 116.297 2.703 RESID 40 (D): HA 4.590 4.590 4.867 -0.277 RESID 40 (D): CA 53.400 53.400 54.023 -0.623 RESID 40 (D): CB 42.100 42.100 41.911 0.189 RESID 40 (D): H 7.720 7.720 7.918 -0.198 RESID 41 (N): N 115.300 115.300 117.989 -2.689 RESID 41 (N): HA 4.180 4.180 4.387 -0.207 RESID 41 (N): CA 54.400 54.400 54.744 -0.344 RESID 41 (N): CB 37.900 37.900 37.917 -0.017 RESID 41 (N): H 9.750 9.750 8.648 1.102 RESID 42 (I): N 120.800 120.800 120.074 0.726 RESID 42 (I): HA 4.020 4.020 4.183 -0.163 RESID 42 (I): CA 59.500 59.500 60.032 -0.532 RESID 42 (I): CB 37.500 37.500 35.848 1.652 RESID 42 (I): H 7.860 7.860 7.608 0.252 RESID 43 (L): N 128.500 128.500 130.570 -2.070 RESID 43 (L): CA 54.600 54.600 54.382 0.218 RESID 43 (L): CB 42.500 42.500 42.510 -0.010 RESID 43 (L): H 8.140 8.140 8.739 -0.599 RESID 44 (I): N 128.800 128.800 127.331 1.469 RESID 44 (I): HA 5.050 5.050 4.914 0.136 RESID 44 (I): CA 60.000 60.000 60.572 -0.572 RESID 44 (I): CB 40.100 40.100 38.931 1.169 RESID 44 (I): H 9.650 9.650 9.029 0.621 RESID 45 (L): N 129.500 129.500 129.533 -0.033 RESID 45 (L): HA 5.280 5.280 5.326 -0.046 RESID 45 (L): CA 54.100 54.100 53.837 0.263 RESID 45 (L): CB 45.000 45.000 44.223 0.777 RESID 45 (L): H 9.390 9.390 9.102 0.288 RESID 46 (V): N 120.100 120.100 122.303 -2.203 RESID 46 (V): HA 4.600 4.600 4.940 -0.340 RESID 46 (V): CA 61.300 61.300 60.735 0.565 RESID 46 (V): CB 33.600 33.600 33.368 0.232 RESID 46 (V): H 9.450 9.450 9.224 0.226 RESID 47 (D): N 125.600 125.600 126.074 -0.474 RESID 47 (D): HA 5.170 5.170 4.882 0.288 RESID 47 (D): CA 52.000 52.000 52.566 -0.566 RESID 47 (D): CB 38.600 38.600 42.479 -3.879 RESID 47 (D): H 9.280 9.280 8.699 0.581 RESID 48 (F): N 118.100 118.100 122.489 -4.389 RESID 48 (F): H 8.750 8.750 8.190 0.560 RESID 55 (P): HA 4.500 4.500 4.243 0.257 RESID 55 (P): CA 64.800 64.800 64.093 0.707 RESID 55 (P): CB 32.300 32.300 31.411 0.889 RESID 56 (C): N 110.000 110.000 115.340 -5.340 RESID 56 (C): CA 64.600 64.600 61.142 3.458 RESID 56 (C): CB 34.700 34.700 25.614 9.086 RESID 56 (C): H 8.250 8.250 7.609 0.641 RESID 57 (R): N 120.300 120.300 120.080 0.220 RESID 57 (R): CA 58.900 58.900 59.406 -0.506 RESID 57 (R): CB 29.600 29.600 29.929 -0.329 RESID 57 (R): H 7.990 7.990 7.993 -0.003 RESID 58 (S): N 113.600 113.600 115.856 -2.256 RESID 58 (S): HA 4.330 4.330 4.112 0.218 RESID 58 (S): CA 60.700 60.700 61.530 -0.830 RESID 58 (S): CB 62.800 62.800 62.888 -0.088 RESID 58 (S): H 8.000 8.000 7.627 0.373 RESID 59 (L): N 120.600 120.600 120.098 0.502 RESID 59 (L): HA 4.400 4.400 4.117 0.283 RESID 59 (L): CA 56.100 56.100 56.947 -0.847 RESID 59 (L): CB 43.300 43.300 40.557 2.743 RESID 59 (L): H 7.510 7.510 7.275 0.235 RESID 60 (E): N 118.700 118.700 120.798 -2.098 RESID 60 (E): H 7.340 7.340 7.449 -0.109 RESID 61 (P): HA 4.410 4.410 4.581 -0.171 RESID 61 (P): CA 65.600 65.600 65.564 0.036 RESID 61 (P): CB 30.900 30.900 31.476 -0.576 RESID 62 (Q): N 115.100 115.100 118.864 -3.764 RESID 62 (Q): HA 4.200 4.200 4.076 0.124 RESID 62 (Q): CA 58.100 58.100 59.448 -1.348 RESID 62 (Q): CB 28.500 28.500 28.657 -0.157 RESID 62 (Q): H 7.120 7.120 8.198 -1.078 RESID 63 (L): N 120.000 120.000 120.254 -0.254 RESID 63 (L): HA 3.990 3.990 4.015 -0.025 RESID 63 (L): CA 57.400 57.400 57.773 -0.373 RESID 63 (L): CB 41.400 41.400 41.654 -0.254 RESID 63 (L): H 8.150 8.150 8.402 -0.252 RESID 64 (E): N 119.000 119.000 119.384 -0.384 RESID 64 (E): HA 3.840 3.840 3.975 -0.135 RESID 64 (E): CA 59.600 59.600 59.887 -0.287 RESID 64 (E): CB 29.400 29.400 29.157 0.243 RESID 64 (E): H 8.280 8.280 8.401 -0.121 RESID 65 (K): N 117.000 117.000 121.195 -4.195 RESID 65 (K): HA 4.080 4.080 4.099 -0.019 RESID 65 (K): CA 59.100 59.100 58.839 0.261 RESID 65 (K): CB 32.000 32.000 32.018 -0.018 RESID 65 (K): H 7.170 7.170 7.849 -0.679 RESID 66 (L): N 119.700 119.700 118.855 0.845 RESID 66 (L): HA 4.210 4.210 4.231 -0.021 RESID 66 (L): CA 57.900 57.900 57.892 0.008 RESID 66 (L): CB 41.700 41.700 41.697 0.003 RESID 66 (L): H 7.650 7.650 8.264 -0.614 RESID 67 (A): N 120.800 120.800 122.119 -1.319 RESID 67 (A): HA 3.860 3.860 3.959 -0.099 RESID 67 (A): CA 54.700 54.700 55.053 -0.353 RESID 67 (A): CB 18.100 18.100 18.298 -0.198 RESID 67 (A): H 8.470 8.470 8.317 0.153 RESID 68 (Q): N 113.200 113.200 117.458 -4.258 RESID 68 (Q): HA 4.060 4.060 3.943 0.117 RESID 68 (Q): CA 57.700 57.700 58.592 -0.892 RESID 68 (Q): CB 28.900 28.900 28.655 0.245 RESID 68 (Q): H 7.370 7.370 7.971 -0.601 RESID 69 (Q): N 119.500 119.500 119.650 -0.150 RESID 69 (Q): HA 4.030 4.030 3.992 0.038 RESID 69 (Q): CA 57.900 57.900 58.345 -0.445 RESID 69 (Q): CB 29.000 29.000 28.815 0.185 RESID 69 (Q): H 7.960 7.960 7.968 -0.008 RESID 70 (Y): N 117.200 117.200 114.883 2.317 RESID 70 (Y): HA 4.990 4.990 4.749 0.241 RESID 70 (Y): CB 57.200 57.200 38.494 18.706 RESID 70 (Y): H 7.970 7.970 8.242 -0.272 RESID 71 (T): N 112.100 112.100 115.313 -3.213 RESID 71 (T): HA 4.190 4.190 4.218 -0.028 RESID 71 (T): CA 64.800 64.800 64.720 0.080 RESID 71 (T): CB 69.300 69.300 68.615 0.685 RESID 71 (T): H 7.100 7.100 7.890 -0.790 RESID 72 (E): N 117.400 117.400 119.585 -2.185 RESID 72 (E): HA 4.300 4.300 4.128 0.172 RESID 72 (E): CA 58.200 58.200 58.633 -0.432 RESID 72 (E): CB 30.200 30.200 29.911 0.289 RESID 72 (E): H 8.620 8.620 8.673 -0.053 RESID 73 (N): N 113.100 113.100 114.020 -0.920 RESID 73 (N): HA 5.000 5.000 4.941 0.059 RESID 73 (N): CA 54.100 54.100 53.015 1.085 RESID 73 (N): CB 41.300 41.300 41.431 -0.131 RESID 73 (N): H 8.030 8.030 8.260 -0.230 RESID 74 (V): N 119.300 119.300 121.798 -2.498 RESID 74 (V): HA 5.550 5.550 4.751 0.799 RESID 74 (V): CA 60.000 60.000 61.572 -1.573 RESID 74 (V): CB 35.900 35.900 33.789 2.111 RESID 74 (V): H 7.920 7.920 8.297 -0.377 RESID 75 (K): N 127.500 127.500 127.033 0.467 RESID 75 (K): HA 4.560 4.560 4.581 -0.021 RESID 75 (K): CA 54.200 54.200 54.056 0.144 RESID 75 (K): CB 36.400 36.400 35.415 0.985 RESID 75 (K): H 8.690 8.690 8.822 -0.132 RESID 76 (I): N 123.000 123.000 124.141 -1.141 RESID 76 (I): HA 4.600 4.600 5.049 -0.449 RESID 76 (I): CA 60.500 60.500 59.681 0.819 RESID 76 (I): CB 38.600 38.600 39.839 -1.239 RESID 76 (I): H 8.760 8.760 8.356 0.404 RESID 77 (Y): N 124.500 124.500 124.726 -0.226 RESID 77 (Y): HA 5.680 5.680 5.363 0.317 RESID 77 (Y): CA 55.700 55.700 55.925 -0.225 RESID 77 (Y): CB 43.700 43.700 42.977 0.723 RESID 77 (Y): H 9.060 9.060 9.108 -0.048 RESID 80 (N): HA 4.890 4.890 4.745 0.145 RESID 80 (N): CB 36.900 36.900 40.266 -3.366 RESID 81 (I): HA 4.980 4.980 4.078 0.902 RESID 81 (I): CA 62.600 62.600 62.244 0.356 RESID 82 (E): HA 4.220 4.220 4.050 0.170 RESID 82 (E): CA 58.900 58.900 59.102 -0.202 RESID 82 (E): CB 29.700 29.700 29.240 0.460 RESID 83 (D): N 113.800 113.800 117.748 -3.948 RESID 83 (D): CA 53.800 53.800 54.552 -0.752 RESID 83 (D): CB 42.900 42.900 40.743 2.157 RESID 83 (D): H 6.780 6.780 8.311 -1.531 RESID 84 (N): N 118.400 118.400 118.810 -0.410 RESID 84 (N): HA 5.030 5.030 4.965 0.065 RESID 84 (N): CA 53.800 53.800 53.384 0.416 RESID 84 (N): CB 41.700 41.700 39.753 1.947 RESID 84 (N): H 7.590 7.590 7.863 -0.273 RESID 85 (Q): N 122.200 122.200 119.231 2.969 RESID 85 (Q): HA 4.730 4.730 4.474 0.256 RESID 85 (Q): CA 56.300 56.300 55.460 0.840 RESID 85 (Q): CB 30.800 30.800 29.886 0.914 RESID 85 (Q): H 9.040 9.040 8.456 0.584 RESID 86 (D): N 126.100 126.100 123.039 3.061 RESID 86 (D): HA 4.410 4.410 4.281 0.129 RESID 86 (D): CA 58.800 58.800 57.896 0.904 RESID 86 (D): CB 40.200 40.200 40.688 -0.488 RESID 86 (D): H 10.270 10.270 7.925 2.345 RESID 87 (V): N 123.900 123.900 118.743 5.157 RESID 87 (V): HA 3.500 3.500 3.554 -0.054 RESID 87 (V): CA 66.700 66.700 66.028 0.672 RESID 87 (V): CB 30.600 30.600 30.637 -0.037 RESID 87 (V): H 8.130 8.130 8.109 0.021 RESID 88 (A): N 121.700 121.700 121.745 -0.045 RESID 88 (A): HA 3.520 3.520 3.959 -0.439 RESID 88 (A): CA 55.000 55.000 55.293 -0.293 RESID 88 (A): CB 17.400 17.400 18.038 -0.638 RESID 88 (A): H 9.240 9.240 7.853 1.387 RESID 89 (T): N 113.300 113.300 115.026 -1.726 RESID 89 (T): HA 3.960 3.960 3.986 -0.026 RESID 89 (T): CA 66.500 66.500 66.151 0.349 RESID 89 (T): CB 68.600 68.600 68.479 0.121 RESID 89 (T): H 8.010 8.010 7.707 0.303 RESID 90 (Q): N 123.700 123.700 119.892 3.808 RESID 90 (Q): HA 3.850 3.850 4.072 -0.222 RESID 90 (Q): CA 59.000 59.000 57.655 1.345 RESID 90 (Q): CB 28.100 28.100 28.306 -0.206 RESID 90 (Q): H 8.210 8.210 7.915 0.295 RESID 91 (Y): N 112.700 112.700 117.736 -5.036 RESID 91 (Y): HA 4.440 4.440 4.309 0.131 RESID 91 (Y): CA 59.100 59.100 59.589 -0.489 RESID 91 (Y): CB 38.600 38.600 39.447 -0.847 RESID 91 (Y): H 7.780 7.780 8.026 -0.246 RESID 92 (G): N 110.000 110.000 106.265 3.735 RESID 92 (G): CA 47.200 47.200 44.673 2.527 RESID 92 (G): H 7.660 7.660 7.888 -0.228 RESID 93 (V): N 121.400 121.400 121.585 -0.185 RESID 93 (V): HA 3.880 3.880 4.049 -0.169 RESID 93 (V): CA 63.000 63.000 62.535 0.465 RESID 93 (V): CB 30.600 30.600 31.377 -0.777 RESID 93 (V): H 8.570 8.570 8.013 0.557 RESID 94 (S): N 122.700 122.700 123.571 -0.871 RESID 94 (S): HA 4.510 4.510 4.627 -0.117 RESID 94 (S): CA 57.700 57.700 57.727 -0.027 RESID 94 (S): CB 64.300 64.300 63.410 0.890 RESID 94 (S): H 8.460 8.460 8.735 -0.275 RESID 95 (A): N 125.000 125.000 123.222 1.778 RESID 95 (A): HA 4.650 4.650 4.770 -0.120 RESID 95 (A): CA 51.500 51.500 51.376 0.124 RESID 95 (A): CB 21.300 21.300 20.549 0.751 RESID 95 (A): H 7.870 7.870 7.640 0.230 RESID 96 (I): N 113.200 113.200 119.715 -6.515 RESID 96 (I): H 8.420 8.420 8.589 -0.169 RESID 98 (T): HA 5.180 5.180 5.037 0.143 RESID 98 (T): CA 63.600 63.600 61.949 1.651 RESID 98 (T): CB 73.400 73.400 71.743 1.657 RESID 99 (I): N 126.500 126.500 128.254 -1.754 RESID 99 (I): HA 5.600 5.600 4.797 0.803 RESID 99 (I): CA 58.500 58.500 59.925 -1.425 RESID 99 (I): CB 40.100 40.100 39.145 0.955 RESID 99 (I): H 9.300 9.300 9.211 0.089 RESID 100 (L): N 125.700 125.700 128.046 -2.346 RESID 100 (L): HA 5.140 5.140 4.391 0.749 RESID 100 (L): CA 53.200 53.200 54.356 -1.156 RESID 100 (L): CB 46.000 46.000 42.615 3.385 RESID 100 (L): H 9.100 9.100 9.072 0.028 RESID 101 (M): N 117.800 117.800 119.734 -1.934 RESID 101 (M): HA 5.870 5.870 4.987 0.883 RESID 101 (M): CA 54.500 54.500 54.471 0.029 RESID 101 (M): CB 34.200 34.200 35.369 -1.169 RESID 101 (M): H 8.110 8.110 8.206 -0.096 RESID 102 (F): N 123.300 123.300 117.643 5.657 RESID 102 (F): HA 5.580 5.580 4.907 0.673 RESID 102 (F): CA 56.100 56.100 56.793 -0.693 RESID 102 (F): CB 45.000 45.000 43.776 1.224 RESID 102 (F): H 9.970 9.970 8.914 1.056 RESID 103 (K): N 117.000 117.000 121.079 -4.079 RESID 103 (K): HA 4.590 4.590 5.047 -0.457 RESID 103 (K): CA 57.600 57.600 55.611 1.989 RESID 103 (K): CB 36.900 36.900 35.051 1.849 RESID 103 (K): H 8.640 8.640 9.007 -0.367 RESID 104 (N): N 130.400 130.400 126.554 3.846 RESID 104 (N): CA 54.300 54.300 54.297 0.003 RESID 104 (N): CB 37.100 37.100 37.714 -0.614 RESID 104 (N): H 10.180 10.180 9.102 1.078 RESID 105 (G): N 103.900 103.900 102.976 0.924 RESID 105 (G): CA 46.100 46.100 45.081 1.019 RESID 105 (G): H 9.840 9.840 8.649 1.191 RESID 106 (K): N 120.300 120.300 122.361 -2.061 RESID 106 (K): HA 4.730 4.730 4.450 0.280 RESID 106 (K): CA 54.500 54.500 55.866 -1.366 RESID 106 (K): CB 34.400 34.400 33.535 0.866 RESID 106 (K): H 7.840 7.840 8.018 -0.178 RESID 107 (K): N 124.800 124.800 122.631 2.169 RESID 107 (K): HA 3.620 3.620 4.280 -0.660 RESID 107 (K): CA 56.600 56.600 56.969 -0.369 RESID 107 (K): CB 31.600 31.600 32.714 -1.114 RESID 107 (K): H 8.870 8.870 8.473 0.397 RESID 108 (L): N 128.900 128.900 119.137 9.763 RESID 108 (L): HA 4.440 4.440 4.574 -0.134 RESID 108 (L): CA 55.300 55.300 53.484 1.816 RESID 108 (L): CB 44.200 44.200 45.338 -1.138 RESID 108 (L): H 9.300 9.300 8.502 0.798 RESID 109 (S): N 109.000 109.000 115.996 -6.996 RESID 109 (S): HA 4.550 4.550 4.453 0.097 RESID 109 (S): CA 57.200 57.200 58.733 -1.533 RESID 109 (S): CB 64.500 64.500 64.095 0.405 RESID 109 (S): H 7.260 7.260 8.412 -1.152 RESID 110 (Q): N 120.300 120.300 120.289 0.011 RESID 110 (Q): HA 5.220 5.220 4.946 0.274 RESID 110 (Q): CA 54.500 54.500 54.835 -0.335 RESID 110 (Q): CB 31.900 31.900 31.901 -0.001 RESID 110 (Q): H 8.250 8.250 8.377 -0.127 RESID 111 (V): N 124.000 124.000 128.427 -4.427 RESID 111 (V): HA 4.340 4.340 4.300 0.040 RESID 111 (V): CA 61.800 61.800 61.393 0.407 RESID 111 (V): CB 34.700 34.700 31.884 2.816 RESID 111 (V): H 9.260 9.260 9.131 0.129 RESID 112 (I): N 129.700 129.700 128.898 0.802 RESID 112 (I): CA 61.300 61.300 60.935 0.365 RESID 112 (I): CB 38.900 38.900 37.671 1.229 RESID 112 (I): H 8.990 8.990 8.396 0.594 RESID 113 (G): N 115.300 115.300 116.069 -0.769 RESID 113 (G): CA 43.800 43.800 44.199 -0.399 RESID 113 (G): H 8.420 8.420 8.559 -0.139 RESID 114 (A): N 120.400 120.400 124.192 -3.792 RESID 114 (A): HA 4.380 4.380 4.394 -0.014 RESID 114 (A): CA 50.600 50.600 52.192 -1.592 RESID 114 (A): CB 18.600 18.600 18.224 0.376 RESID 114 (A): H 8.400 8.400 8.396 0.004 RESID 115 (D): N 120.700 120.700 126.008 -5.308 RESID 115 (D): HA 4.770 4.770 4.941 -0.171 RESID 115 (D): CA 52.500 52.500 53.557 -1.057 RESID 115 (D): CB 40.700 40.700 41.115 -0.415 RESID 115 (D): H 7.600 7.600 8.048 -0.448 RESID 116 (I): N 125.900 125.900 123.950 1.950 RESID 116 (I): HA 4.020 4.020 3.808 0.212 RESID 116 (I): CA 60.900 60.900 62.984 -2.084 RESID 116 (I): CB 38.500 38.500 38.127 0.373 RESID 116 (I): H 8.560 8.560 8.408 0.152 RESID 117 (S): N 117.900 117.900 115.610 2.290 RESID 117 (S): HA 4.190 4.190 4.109 0.081 RESID 117 (S): CA 61.800 61.800 62.429 -0.629 RESID 117 (S): CB 62.000 62.000 62.375 -0.375 RESID 117 (S): H 8.330 8.330 8.500 -0.170 RESID 118 (K): N 123.300 123.300 122.340 0.960 RESID 118 (K): HA 4.220 4.220 4.161 0.059 RESID 118 (K): CA 57.900 57.900 58.206 -0.305 RESID 118 (K): CB 32.400 32.400 31.606 0.794 RESID 118 (K): H 7.500 7.500 7.456 0.044 RESID 119 (I): N 119.000 119.000 121.079 -2.079 RESID 119 (I): HA 3.440 3.440 3.684 -0.244 RESID 119 (I): CA 66.300 66.300 65.988 0.312 RESID 119 (I): CB 37.800 37.800 38.065 -0.265 RESID 119 (I): H 7.620 7.620 8.085 -0.465 RESID 120 (I): N 118.800 118.800 119.611 -0.811 RESID 120 (I): HA 3.440 3.440 3.534 -0.094 RESID 120 (I): CA 66.300 66.300 64.900 1.401 RESID 120 (I): CB 38.300 38.300 37.939 0.361 RESID 120 (I): H 8.400 8.400 8.462 -0.062 RESID 121 (S): N 113.900 113.900 116.236 -2.336 RESID 121 (S): HA 4.190 4.190 4.070 0.120 RESID 121 (S): CA 62.100 62.100 62.199 -0.099 RESID 121 (S): CB 62.500 62.500 62.528 -0.028 RESID 121 (S): H 7.930 7.930 8.191 -0.261 RESID 122 (E): N 119.400 119.400 121.273 -1.873 RESID 122 (E): HA 4.150 4.150 4.041 0.109 RESID 122 (E): CA 58.600 58.600 58.932 -0.332 RESID 122 (E): CB 29.100 29.100 29.288 -0.188 RESID 122 (E): H 8.000 8.000 8.190 -0.190 RESID 123 (I): N 121.600 121.600 120.047 1.553 RESID 123 (I): HA 3.380 3.380 3.514 -0.134 RESID 123 (I): CA 66.100 66.100 65.366 0.734 RESID 123 (I): CB 37.800 37.800 37.535 0.265 RESID 123 (I): H 8.350 8.350 8.265 0.085 RESID 124 (N): N 116.000 116.000 117.213 -1.213 RESID 124 (N): HA 4.330 4.330 4.309 0.021 RESID 124 (N): CA 56.000 56.000 55.594 0.406 RESID 124 (N): CB 37.700 37.700 37.429 0.271 RESID 124 (N): H 8.240 8.240 8.301 -0.061 RESID 125 (N): N 115.400 115.400 118.710 -3.310 RESID 125 (N): HA 4.640 4.640 4.539 0.101 RESID 125 (N): CA 54.400 54.400 55.772 -1.372 RESID 125 (N): CB 39.200 39.200 38.813 0.387 RESID 125 (N): H 7.950 7.950 8.344 -0.394 RESID 126 (N): N 115.400 115.400 115.469 -0.069 RESID 126 (N): HA 5.030 5.030 4.704 0.326 RESID 126 (N): CA 54.300 54.300 55.143 -0.843 RESID 126 (N): CB 42.300 42.300 39.741 2.559 RESID 126 (N): H 7.710 7.710 8.282 -0.572 RESID 127 (I): N 117.300 117.300 119.617 -2.317 RESID 127 (I): HA 4.320 4.320 3.805 0.515 RESID 127 (I): CA 62.300 62.300 65.288 -2.988 RESID 127 (I): CB 39.300 39.300 38.780 0.520 RESID 127 (I): H 7.520 7.520 8.094 -0.574 N HA C CA CB H RESID 11 (T): -5.872 ----- ----- -1.147 2.781 0.023 RESID 12 (L): -3.204 ----- ----- 1.055 -0.121 0.585 RESID 13 (E): -2.584 0.115 ----- -0.011 1.383 -0.300 RESID 14 (A): -5.524 0.060 ----- ----- -0.707 -0.708 RESID 15 (Q): 0.667 ----- ----- 0.533 ----- 0.302 RESID 16 (T): -1.397 ----- ----- -0.684 1.304 -0.489 RESID 17 (Q): 4.148 ----- ----- -1.906 -0.033 0.176 RESID 18 (G): 1.673 ----- ----- -0.309 ----- 0.366 RESID 19 (P): ----- 0.001 ----- 0.311 -0.203 ----- RESID 20 (G): 1.461 ----- ----- 0.040 ----- 1.033 RESID 21 (S): -4.907 0.113 ----- -1.833 1.275 -0.771 RESID 22 (M): 3.566 0.192 ----- -0.087 -0.378 0.656 RESID 23 (I): 2.433 0.120 ----- 0.295 2.073 0.449 RESID 24 (E): 0.098 0.103 ----- 0.862 0.948 -0.039 RESID 25 (Q): -0.186 0.829 ----- -0.797 1.583 0.431 RESID 26 (I): 1.615 0.098 ----- 0.548 1.406 0.276 RESID 27 (G): -0.361 ----- ----- -0.162 ----- -0.063 RESID 28 (D): -0.621 -0.315 ----- -0.194 1.272 -0.831 RESID 29 (S): -0.901 -0.170 ----- 0.854 -0.076 0.348 RESID 30 (E): -1.724 0.159 ----- -0.930 2.259 -0.109 RESID 31 (F): 1.235 -0.234 ----- 0.267 2.337 -0.156 RESID 32 (D): 1.288 0.493 ----- -0.475 0.409 0.065 RESID 33 (N): -2.953 -0.134 ----- 0.214 0.815 0.200 RESID 34 (K): -5.599 0.124 ----- -2.226 1.292 -0.400 RESID 35 (V): -3.842 0.483 ----- -2.502 1.059 -0.666 RESID 36 (T): -2.041 -0.253 ----- 0.208 -0.158 -1.265 RESID 37 (S): -2.313 0.161 ----- -0.250 0.572 0.453 RESID 38 (C): -1.750 -0.275 ----- -0.522 0.373 -0.751 RESID 39 (N): -1.144 0.463 ----- -2.589 -0.653 0.032 RESID 40 (D): 2.703 -0.277 ----- -0.623 0.189 -0.198 RESID 41 (N): -2.689 -0.207 ----- -0.344 -0.017 1.102 RESID 42 (I): 0.726 -0.163 ----- -0.532 1.652 0.252 RESID 43 (L): -2.070 ----- ----- 0.218 -0.010 -0.599 RESID 44 (I): 1.469 0.136 ----- -0.572 1.169 0.621 RESID 45 (L): -0.033 -0.046 ----- 0.263 0.777 0.288 RESID 46 (V): -2.203 -0.340 ----- 0.565 0.232 0.226 RESID 47 (D): -0.474 0.288 ----- -0.566 -3.879 0.581 RESID 48 (F): -4.389 ----- ----- ----- ----- 0.560 RESID 55 (P): ----- 0.257 ----- 0.707 0.889 ----- RESID 56 (C): -5.340 ----- ----- 3.458 9.086 0.641 RESID 57 (R): 0.220 ----- ----- -0.506 -0.329 -0.003 RESID 58 (S): -2.256 0.218 ----- -0.830 -0.088 0.373 RESID 59 (L): 0.502 0.283 ----- -0.847 2.743 0.235 RESID 60 (E): -2.098 ----- ----- ----- ----- -0.109 RESID 61 (P): ----- -0.171 ----- 0.036 -0.576 ----- RESID 62 (Q): -3.764 0.124 ----- -1.348 -0.157 -1.078 RESID 63 (L): -0.254 -0.025 ----- -0.373 -0.254 -0.252 RESID 64 (E): -0.384 -0.135 ----- -0.287 0.243 -0.121 RESID 65 (K): -4.195 -0.019 ----- 0.261 -0.018 -0.679 RESID 66 (L): 0.845 -0.021 ----- 0.008 0.003 -0.614 RESID 67 (A): -1.319 -0.099 ----- -0.353 -0.198 0.153 RESID 68 (Q): -4.258 0.117 ----- -0.892 0.245 -0.601 RESID 69 (Q): -0.150 0.038 ----- -0.445 0.185 -0.008 RESID 70 (Y): 2.317 0.241 ----- ----- 18.706 -0.272 RESID 71 (T): -3.213 -0.028 ----- 0.080 0.685 -0.790 RESID 72 (E): -2.185 0.172 ----- -0.432 0.289 -0.053 RESID 73 (N): -0.920 0.059 ----- 1.085 -0.131 -0.230 RESID 74 (V): -2.498 0.799 ----- -1.573 2.111 -0.377 RESID 75 (K): 0.467 -0.021 ----- 0.144 0.985 -0.132 RESID 76 (I): -1.141 -0.449 ----- 0.819 -1.239 0.404 RESID 77 (Y): -0.226 0.317 ----- -0.225 0.723 -0.048 RESID 80 (N): ----- 0.145 ----- ----- -3.366 ----- RESID 81 (I): ----- 0.902 ----- 0.356 ----- ----- RESID 82 (E): ----- 0.170 ----- -0.202 0.460 ----- RESID 83 (D): -3.948 ----- ----- -0.752 2.157 -1.531 RESID 84 (N): -0.410 0.065 ----- 0.416 1.947 -0.273 RESID 85 (Q): 2.969 0.256 ----- 0.840 0.914 0.584 RESID 86 (D): 3.061 0.129 ----- 0.904 -0.488 2.345 RESID 87 (V): 5.157 -0.054 ----- 0.672 -0.037 0.021 RESID 88 (A): -0.045 -0.439 ----- -0.293 -0.638 1.387 RESID 89 (T): -1.726 -0.026 ----- 0.349 0.121 0.303 RESID 90 (Q): 3.808 -0.222 ----- 1.345 -0.206 0.295 RESID 91 (Y): -5.036 0.131 ----- -0.489 -0.847 -0.246 RESID 92 (G): 3.735 ----- ----- 2.527 ----- -0.228 RESID 93 (V): -0.185 -0.169 ----- 0.465 -0.777 0.557 RESID 94 (S): -0.871 -0.117 ----- -0.027 0.890 -0.275 RESID 95 (A): 1.778 -0.120 ----- 0.124 0.751 0.230 RESID 96 (I): -6.515 ----- ----- ----- ----- -0.169 RESID 98 (T): ----- 0.143 ----- 1.651 1.657 ----- RESID 99 (I): -1.754 0.803 ----- -1.425 0.955 0.089 RESID 100 (L): -2.346 0.749 ----- -1.156 3.385 0.028 RESID 101 (M): -1.934 0.883 ----- 0.029 -1.169 -0.096 RESID 102 (F): 5.657 0.673 ----- -0.693 1.224 1.056 RESID 103 (K): -4.079 -0.457 ----- 1.989 1.849 -0.367 RESID 104 (N): 3.846 ----- ----- 0.003 -0.614 1.078 RESID 105 (G): 0.924 ----- ----- 1.019 ----- 1.191 RESID 106 (K): -2.061 0.280 ----- -1.366 0.866 -0.178 RESID 107 (K): 2.169 -0.660 ----- -0.369 -1.114 0.397 RESID 108 (L): 9.763 -0.134 ----- 1.816 -1.138 0.798 RESID 109 (S): -6.996 0.097 ----- -1.533 0.405 -1.152 RESID 110 (Q): 0.011 0.274 ----- -0.335 -0.001 -0.127 RESID 111 (V): -4.427 0.040 ----- 0.407 2.816 0.129 RESID 112 (I): 0.802 ----- ----- 0.365 1.229 0.594 RESID 113 (G): -0.769 ----- ----- -0.399 ----- -0.139 RESID 114 (A): -3.792 -0.014 ----- -1.592 0.376 0.004 RESID 115 (D): -5.308 -0.171 ----- -1.057 -0.415 -0.448 RESID 116 (I): 1.950 0.212 ----- -2.084 0.373 0.152 RESID 117 (S): 2.290 0.081 ----- -0.629 -0.375 -0.170 RESID 118 (K): 0.960 0.059 ----- -0.305 0.794 0.044 RESID 119 (I): -2.079 -0.244 ----- 0.312 -0.265 -0.465 RESID 120 (I): -0.811 -0.094 ----- 1.401 0.361 -0.062 RESID 121 (S): -2.336 0.120 ----- -0.099 -0.028 -0.261 RESID 122 (E): -1.873 0.109 ----- -0.332 -0.188 -0.190 RESID 123 (I): 1.553 -0.134 ----- 0.734 0.265 0.085 RESID 124 (N): -1.213 0.021 ----- 0.406 0.271 -0.061 RESID 125 (N): -3.310 0.101 ----- -1.372 0.387 -0.394 RESID 126 (N): -0.069 0.326 ----- -0.843 2.559 -0.572 RESID 127 (I): -2.317 0.515 ----- -2.988 0.520 -0.574 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 102 Average Difference: 0.797 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 100 Average Difference: -0.106 +/- 0.312 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: 1.041 ppm Count: 103 Average Difference: 0.172 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 2.439 ppm Count: 97 Average Difference: -0.729 +/- 2.339 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 102 Average Difference: -0.019 +/- 0.578 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 115.652 -5.852 RESID 10 (G): CA 45.100 45.100 45.780 -0.680 RESID 10 (G): H 8.490 8.490 8.841 -0.351 RESID 11 (T): N 113.600 113.600 117.845 -4.245 RESID 11 (T): CA 62.100 62.100 62.692 -0.592 RESID 11 (T): CB 69.900 69.900 69.758 0.142 RESID 11 (T): H 8.100 8.100 7.919 0.181 RESID 12 (L): N 124.000 124.000 123.543 0.457 RESID 12 (L): CA 55.300 55.300 54.390 0.910 RESID 12 (L): CB 42.200 42.200 43.382 -1.182 RESID 12 (L): H 8.390 8.390 7.888 0.502 RESID 13 (E): N 121.400 121.400 124.613 -3.213 RESID 13 (E): HA 4.220 4.220 4.391 -0.171 RESID 13 (E): CA 56.900 56.900 55.847 1.053 RESID 13 (E): CB 29.900 29.900 28.210 1.690 RESID 13 (E): H 8.440 8.440 8.976 -0.536 RESID 14 (A): N 124.200 124.200 125.309 -1.109 RESID 14 (A): HA 4.300 4.300 4.320 -0.020 RESID 14 (A): CB 19.100 19.100 18.137 0.963 RESID 14 (A): H 8.290 8.290 7.914 0.376 RESID 15 (Q): N 119.000 119.000 121.736 -2.736 RESID 15 (Q): CA 55.800 55.800 55.838 -0.038 RESID 15 (Q): H 8.380 8.380 7.836 0.544 RESID 16 (T): N 114.800 114.800 114.020 0.780 RESID 16 (T): CA 62.000 62.000 62.546 -0.546 RESID 16 (T): CB 69.900 69.900 70.975 -1.075 RESID 16 (T): H 8.190 8.190 8.314 -0.124 RESID 17 (Q): N 122.300 122.300 125.482 -3.182 RESID 17 (Q): CA 55.700 55.700 55.587 0.112 RESID 17 (Q): CB 29.200 29.200 28.606 0.594 RESID 17 (Q): H 8.450 8.450 8.658 -0.208 RESID 18 (G): N 110.500 110.500 111.507 -1.007 RESID 18 (G): CA 44.500 44.500 44.853 -0.353 RESID 18 (G): H 8.370 8.370 7.674 0.696 RESID 19 (P): HA 4.440 4.440 4.349 0.091 RESID 19 (P): CA 63.400 63.400 63.944 -0.544 RESID 19 (P): CB 32.100 32.100 32.050 0.050 RESID 20 (G): N 109.800 109.800 107.455 2.345 RESID 20 (G): CA 45.000 45.000 44.966 0.034 RESID 20 (G): H 8.620 8.620 7.892 0.728 RESID 21 (S): N 114.600 114.600 115.772 -1.172 RESID 21 (S): HA 4.510 4.510 4.808 -0.298 RESID 21 (S): CA 57.400 57.400 57.930 -0.530 RESID 21 (S): CB 64.000 64.000 64.979 -0.979 RESID 21 (S): H 8.100 8.100 8.256 -0.156 RESID 22 (M): N 124.500 124.500 119.149 5.351 RESID 22 (M): HA 4.470 4.470 4.445 0.025 RESID 22 (M): CA 55.800 55.800 55.640 0.160 RESID 22 (M): CB 32.600 32.600 33.711 -1.111 RESID 22 (M): H 9.480 9.480 9.106 0.374 RESID 23 (I): N 122.400 122.400 120.438 1.962 RESID 23 (I): HA 4.020 4.020 4.022 -0.002 RESID 23 (I): CA 60.500 60.500 59.545 0.955 RESID 23 (I): CB 37.600 37.600 35.008 2.592 RESID 23 (I): H 8.510 8.510 8.137 0.373 RESID 24 (E): N 129.200 129.200 129.511 -0.311 RESID 24 (E): HA 4.370 4.370 4.181 0.190 RESID 24 (E): CA 56.300 56.300 55.721 0.578 RESID 24 (E): CB 31.500 31.500 30.504 0.996 RESID 24 (E): H 8.180 8.180 8.229 -0.049 RESID 25 (Q): N 124.600 124.600 125.035 -0.435 RESID 25 (Q): HA 5.120 5.120 4.925 0.195 RESID 25 (Q): CA 55.400 55.400 54.756 0.644 RESID 25 (Q): CB 30.500 30.500 29.065 1.435 RESID 25 (Q): H 8.820 8.820 8.399 0.421 RESID 26 (I): N 118.700 118.700 116.909 1.791 RESID 26 (I): HA 4.820 4.820 5.059 -0.239 RESID 26 (I): CA 59.400 59.400 59.486 -0.085 RESID 26 (I): CB 42.900 42.900 41.890 1.010 RESID 26 (I): H 8.810 8.810 8.952 -0.142 RESID 27 (G): N 107.400 107.400 106.060 1.340 RESID 27 (G): CA 43.200 43.200 43.940 -0.740 RESID 27 (G): H 8.200 8.200 8.125 0.075 RESID 28 (D): N 119.000 119.000 119.902 -0.902 RESID 28 (D): HA 4.420 4.420 4.312 0.108 RESID 28 (D): CA 57.900 57.900 58.287 -0.387 RESID 28 (D): CB 42.200 42.200 40.889 1.312 RESID 28 (D): H 8.130 8.130 8.482 -0.352 RESID 29 (S): N 112.100 112.100 111.828 0.272 RESID 29 (S): HA 4.320 4.320 4.306 0.014 RESID 29 (S): CA 60.800 60.800 60.622 0.178 RESID 29 (S): CB 62.700 62.700 62.599 0.101 RESID 29 (S): H 8.750 8.750 8.502 0.248 RESID 30 (E): N 119.000 119.000 120.525 -1.525 RESID 30 (E): HA 4.590 4.590 4.492 0.098 RESID 30 (E): CA 56.300 56.300 57.478 -1.178 RESID 30 (E): CB 31.700 31.700 29.965 1.735 RESID 30 (E): H 7.660 7.660 7.676 -0.016 RESID 31 (F): N 121.100 121.100 121.871 -0.771 RESID 31 (F): HA 3.580 3.580 3.883 -0.303 RESID 31 (F): CA 63.200 63.200 62.075 1.125 RESID 31 (F): CB 40.800 40.800 39.084 1.716 RESID 31 (F): H 7.510 7.510 8.522 -1.012 RESID 32 (D): N 118.500 118.500 119.057 -0.557 RESID 32 (D): HA 4.650 4.650 3.973 0.677 RESID 32 (D): CA 56.700 56.700 57.844 -1.145 RESID 32 (D): CB 40.300 40.300 40.625 -0.325 RESID 32 (D): H 8.890 8.890 8.496 0.394 RESID 33 (N): N 117.100 117.100 118.410 -1.310 RESID 33 (N): HA 4.200 4.200 4.358 -0.158 RESID 33 (N): CA 56.100 56.100 55.809 0.291 RESID 33 (N): CB 39.100 39.100 38.582 0.518 RESID 33 (N): H 8.330 8.330 7.765 0.565 RESID 34 (K): N 112.900 112.900 119.121 -6.221 RESID 34 (K): HA 4.020 4.020 3.955 0.065 RESID 34 (K): CA 56.400 56.400 58.575 -2.175 RESID 34 (K): CB 33.100 33.100 31.750 1.350 RESID 34 (K): H 7.740 7.740 8.133 -0.393 RESID 35 (V): N 114.600 114.600 118.098 -3.498 RESID 35 (V): HA 4.060 4.060 3.519 0.541 RESID 35 (V): CA 63.800 63.800 65.532 -1.732 RESID 35 (V): CB 32.400 32.400 30.786 1.614 RESID 35 (V): H 7.690 7.690 7.949 -0.259 RESID 36 (T): N 110.000 110.000 113.183 -3.183 RESID 36 (T): HA 3.720 3.720 3.965 -0.245 RESID 36 (T): CA 65.300 65.300 65.338 -0.038 RESID 36 (T): CB 68.200 68.200 68.272 -0.072 RESID 36 (T): H 7.030 7.030 8.365 -1.335 RESID 37 (S): N 113.600 113.600 117.272 -3.672 RESID 37 (S): HA 4.470 4.470 4.396 0.074 RESID 37 (S): CA 58.800 58.800 57.990 0.810 RESID 37 (S): CB 63.400 63.400 62.705 0.695 RESID 37 (S): H 8.350 8.350 8.007 0.343 RESID 38 (C): N 120.000 120.000 120.243 -0.243 RESID 38 (C): HA 4.080 4.080 4.377 -0.297 RESID 38 (C): CA 59.800 59.800 57.935 1.865 RESID 38 (C): CB 27.900 27.900 27.806 0.094 RESID 38 (C): H 6.810 6.810 7.520 -0.710 RESID 39 (N): N 124.300 124.300 121.440 2.860 RESID 39 (N): HA 5.110 5.110 4.482 0.628 RESID 39 (N): CA 52.500 52.500 55.195 -2.695 RESID 39 (N): CB 38.600 38.600 38.809 -0.209 RESID 39 (N): H 8.750 8.750 8.633 0.117 RESID 40 (D): N 119.000 119.000 115.740 3.260 RESID 40 (D): HA 4.590 4.590 5.026 -0.436 RESID 40 (D): CA 53.400 53.400 54.035 -0.635 RESID 40 (D): CB 42.100 42.100 42.419 -0.319 RESID 40 (D): H 7.720 7.720 7.962 -0.242 RESID 41 (N): N 115.300 115.300 116.300 -1.000 RESID 41 (N): HA 4.180 4.180 4.344 -0.164 RESID 41 (N): CA 54.400 54.400 54.211 0.189 RESID 41 (N): CB 37.900 37.900 37.671 0.229 RESID 41 (N): H 9.750 9.750 8.557 1.193 RESID 42 (I): N 120.800 120.800 117.929 2.871 RESID 42 (I): HA 4.020 4.020 4.331 -0.311 RESID 42 (I): CA 59.500 59.500 59.591 -0.091 RESID 42 (I): CB 37.500 37.500 37.468 0.032 RESID 42 (I): H 7.860 7.860 7.430 0.430 RESID 43 (L): N 128.500 128.500 130.768 -2.268 RESID 43 (L): CA 54.600 54.600 53.948 0.652 RESID 43 (L): CB 42.500 42.500 42.775 -0.275 RESID 43 (L): H 8.140 8.140 8.815 -0.675 RESID 44 (I): N 128.800 128.800 128.807 -0.007 RESID 44 (I): HA 5.050 5.050 5.128 -0.078 RESID 44 (I): CA 60.000 60.000 60.266 -0.266 RESID 44 (I): CB 40.100 40.100 39.053 1.047 RESID 44 (I): H 9.650 9.650 9.122 0.528 RESID 45 (L): N 129.500 129.500 130.079 -0.579 RESID 45 (L): HA 5.280 5.280 4.850 0.430 RESID 45 (L): CA 54.100 54.100 54.434 -0.334 RESID 45 (L): CB 45.000 45.000 42.757 2.244 RESID 45 (L): H 9.390 9.390 9.018 0.372 RESID 46 (V): N 120.100 120.100 126.858 -6.758 RESID 46 (V): HA 4.600 4.600 5.078 -0.478 RESID 46 (V): CA 61.300 61.300 61.223 0.077 RESID 46 (V): CB 33.600 33.600 32.643 0.957 RESID 46 (V): H 9.450 9.450 9.442 0.008 RESID 47 (D): N 125.600 125.600 126.685 -1.085 RESID 47 (D): HA 5.170 5.170 5.005 0.165 RESID 47 (D): CA 52.000 52.000 52.994 -0.994 RESID 47 (D): CB 38.600 38.600 42.849 -4.249 RESID 47 (D): H 9.280 9.280 8.949 0.331 RESID 48 (F): N 118.100 118.100 120.426 -2.326 RESID 48 (F): H 8.750 8.750 8.423 0.327 RESID 55 (P): HA 4.500 4.500 4.703 -0.203 RESID 55 (P): CA 64.800 64.800 62.838 1.962 RESID 55 (P): CB 32.300 32.300 30.788 1.512 RESID 56 (C): N 110.000 110.000 119.336 -9.336 RESID 56 (C): CA 64.600 64.600 61.587 3.013 RESID 56 (C): CB 34.700 34.700 26.094 8.606 RESID 56 (C): H 8.250 8.250 8.252 -0.002 RESID 57 (R): N 120.300 120.300 120.425 -0.125 RESID 57 (R): CA 58.900 58.900 59.042 -0.142 RESID 57 (R): CB 29.600 29.600 29.380 0.220 RESID 57 (R): H 7.990 7.990 8.106 -0.116 RESID 58 (S): N 113.600 113.600 114.501 -0.901 RESID 58 (S): HA 4.330 4.330 4.390 -0.060 RESID 58 (S): CA 60.700 60.700 61.154 -0.454 RESID 58 (S): CB 62.800 62.800 63.722 -0.922 RESID 58 (S): H 8.000 8.000 7.618 0.382 RESID 59 (L): N 120.600 120.600 122.206 -1.606 RESID 59 (L): HA 4.400 4.400 4.060 0.340 RESID 59 (L): CA 56.100 56.100 57.768 -1.668 RESID 59 (L): CB 43.300 43.300 40.994 2.306 RESID 59 (L): H 7.510 7.510 7.632 -0.122 RESID 60 (E): N 118.700 118.700 119.024 -0.324 RESID 60 (E): H 7.340 7.340 8.593 -1.253 RESID 61 (P): HA 4.410 4.410 4.305 0.105 RESID 61 (P): CA 65.600 65.600 65.720 -0.120 RESID 61 (P): CB 30.900 30.900 31.189 -0.289 RESID 62 (Q): N 115.100 115.100 119.111 -4.011 RESID 62 (Q): HA 4.200 4.200 4.003 0.197 RESID 62 (Q): CA 58.100 58.100 59.379 -1.279 RESID 62 (Q): CB 28.500 28.500 28.480 0.020 RESID 62 (Q): H 7.120 7.120 8.180 -1.060 RESID 63 (L): N 120.000 120.000 120.343 -0.343 RESID 63 (L): HA 3.990 3.990 3.930 0.060 RESID 63 (L): CA 57.400 57.400 57.903 -0.503 RESID 63 (L): CB 41.400 41.400 41.534 -0.134 RESID 63 (L): H 8.150 8.150 8.679 -0.529 RESID 64 (E): N 119.000 119.000 119.109 -0.109 RESID 64 (E): HA 3.840 3.840 3.883 -0.043 RESID 64 (E): CA 59.600 59.600 59.753 -0.153 RESID 64 (E): CB 29.400 29.400 29.124 0.276 RESID 64 (E): H 8.280 8.280 8.363 -0.083 RESID 65 (K): N 117.000 117.000 120.551 -3.551 RESID 65 (K): HA 4.080 4.080 3.993 0.087 RESID 65 (K): CA 59.100 59.100 59.425 -0.325 RESID 65 (K): CB 32.000 32.000 32.311 -0.311 RESID 65 (K): H 7.170 7.170 8.067 -0.897 RESID 66 (L): N 119.700 119.700 118.377 1.323 RESID 66 (L): HA 4.210 4.210 4.154 0.056 RESID 66 (L): CA 57.900 57.900 57.512 0.388 RESID 66 (L): CB 41.700 41.700 41.857 -0.157 RESID 66 (L): H 7.650 7.650 8.243 -0.593 RESID 67 (A): N 120.800 120.800 120.785 0.015 RESID 67 (A): HA 3.860 3.860 4.075 -0.215 RESID 67 (A): CA 54.700 54.700 54.451 0.249 RESID 67 (A): CB 18.100 18.100 18.620 -0.520 RESID 67 (A): H 8.470 8.470 8.321 0.149 RESID 68 (Q): N 113.200 113.200 116.057 -2.857 RESID 68 (Q): HA 4.060 4.060 4.094 -0.034 RESID 68 (Q): CA 57.700 57.700 57.782 -0.082 RESID 68 (Q): CB 28.900 28.900 29.245 -0.345 RESID 68 (Q): H 7.370 7.370 7.807 -0.437 RESID 69 (Q): N 119.500 119.500 118.578 0.922 RESID 69 (Q): HA 4.030 4.030 4.060 -0.030 RESID 69 (Q): CA 57.900 57.900 58.388 -0.488 RESID 69 (Q): CB 29.000 29.000 29.168 -0.168 RESID 69 (Q): H 7.960 7.960 7.886 0.074 RESID 70 (Y): N 117.200 117.200 117.984 -0.784 RESID 70 (Y): HA 4.990 4.990 4.608 0.382 RESID 70 (Y): CB 57.200 57.200 37.920 19.280 RESID 70 (Y): H 7.970 7.970 8.401 -0.431 RESID 71 (T): N 112.100 112.100 116.084 -3.984 RESID 71 (T): HA 4.190 4.190 4.253 -0.063 RESID 71 (T): CA 64.800 64.800 65.318 -0.518 RESID 71 (T): CB 69.300 69.300 68.358 0.942 RESID 71 (T): H 7.100 7.100 8.198 -1.098 RESID 72 (E): N 117.400 117.400 119.730 -2.330 RESID 72 (E): HA 4.300 4.300 4.150 0.150 RESID 72 (E): CA 58.200 58.200 58.544 -0.344 RESID 72 (E): CB 30.200 30.200 29.176 1.024 RESID 72 (E): H 8.620 8.620 8.450 0.170 RESID 73 (N): N 113.100 113.100 115.345 -2.245 RESID 73 (N): HA 5.000 5.000 4.849 0.151 RESID 73 (N): CA 54.100 54.100 53.750 0.350 RESID 73 (N): CB 41.300 41.300 41.596 -0.296 RESID 73 (N): H 8.030 8.030 8.408 -0.378 RESID 74 (V): N 119.300 119.300 121.896 -2.596 RESID 74 (V): HA 5.550 5.550 5.021 0.529 RESID 74 (V): CA 60.000 60.000 61.736 -1.736 RESID 74 (V): CB 35.900 35.900 33.916 1.984 RESID 74 (V): H 7.920 7.920 8.335 -0.415 RESID 75 (K): N 127.500 127.500 124.323 3.177 RESID 75 (K): HA 4.560 4.560 4.751 -0.191 RESID 75 (K): CA 54.200 54.200 54.416 -0.216 RESID 75 (K): CB 36.400 36.400 36.806 -0.406 RESID 75 (K): H 8.690 8.690 9.012 -0.322 RESID 76 (I): N 123.000 123.000 121.881 1.119 RESID 76 (I): HA 4.600 4.600 5.331 -0.731 RESID 76 (I): CA 60.500 60.500 60.019 0.481 RESID 76 (I): CB 38.600 38.600 40.718 -2.118 RESID 76 (I): H 8.760 8.760 8.676 0.084 RESID 77 (Y): N 124.500 124.500 125.240 -0.740 RESID 77 (Y): HA 5.680 5.680 5.696 -0.016 RESID 77 (Y): CA 55.700 55.700 56.046 -0.346 RESID 77 (Y): CB 43.700 43.700 43.273 0.427 RESID 77 (Y): H 9.060 9.060 9.305 -0.245 RESID 80 (N): HA 4.890 4.890 4.938 -0.048 RESID 80 (N): CB 36.900 36.900 40.182 -3.282 RESID 81 (I): HA 4.980 4.980 4.267 0.713 RESID 81 (I): CA 62.600 62.600 59.206 3.393 RESID 82 (E): HA 4.220 4.220 4.049 0.171 RESID 82 (E): CA 58.900 58.900 59.140 -0.240 RESID 82 (E): CB 29.700 29.700 29.673 0.027 RESID 83 (D): N 113.800 113.800 115.628 -1.828 RESID 83 (D): CA 53.800 53.800 55.213 -1.413 RESID 83 (D): CB 42.900 42.900 40.813 2.087 RESID 83 (D): H 6.780 6.780 8.170 -1.390 RESID 84 (N): N 118.400 118.400 119.424 -1.024 RESID 84 (N): HA 5.030 5.030 5.012 0.018 RESID 84 (N): CA 53.800 53.800 52.726 1.074 RESID 84 (N): CB 41.700 41.700 38.519 3.181 RESID 84 (N): H 7.590 7.590 7.990 -0.400 RESID 85 (Q): N 122.200 122.200 121.320 0.880 RESID 85 (Q): HA 4.730 4.730 4.399 0.331 RESID 85 (Q): CA 56.300 56.300 57.148 -0.848 RESID 85 (Q): CB 30.800 30.800 29.419 1.381 RESID 85 (Q): H 9.040 9.040 8.252 0.788 RESID 86 (D): N 126.100 126.100 120.668 5.432 RESID 86 (D): HA 4.410 4.410 4.316 0.094 RESID 86 (D): CA 58.800 58.800 57.524 1.276 RESID 86 (D): CB 40.200 40.200 40.075 0.125 RESID 86 (D): H 10.270 10.270 8.596 1.674 RESID 87 (V): N 123.900 123.900 119.919 3.981 RESID 87 (V): HA 3.500 3.500 3.606 -0.106 RESID 87 (V): CA 66.700 66.700 65.903 0.797 RESID 87 (V): CB 30.600 30.600 31.716 -1.116 RESID 87 (V): H 8.130 8.130 7.901 0.229 RESID 88 (A): N 121.700 121.700 120.338 1.362 RESID 88 (A): HA 3.520 3.520 4.034 -0.514 RESID 88 (A): CA 55.000 55.000 55.489 -0.489 RESID 88 (A): CB 17.400 17.400 18.060 -0.660 RESID 88 (A): H 9.240 9.240 8.115 1.125 RESID 89 (T): N 113.300 113.300 114.107 -0.807 RESID 89 (T): HA 3.960 3.960 3.946 0.014 RESID 89 (T): CA 66.500 66.500 65.948 0.552 RESID 89 (T): CB 68.600 68.600 68.392 0.207 RESID 89 (T): H 8.010 8.010 7.459 0.551 RESID 90 (Q): N 123.700 123.700 119.658 4.042 RESID 90 (Q): HA 3.850 3.850 4.016 -0.166 RESID 90 (Q): CA 59.000 59.000 58.100 0.900 RESID 90 (Q): CB 28.100 28.100 28.342 -0.242 RESID 90 (Q): H 8.210 8.210 8.077 0.133 RESID 91 (Y): N 112.700 112.700 116.664 -3.964 RESID 91 (Y): HA 4.440 4.440 4.393 0.047 RESID 91 (Y): CA 59.100 59.100 58.969 0.131 RESID 91 (Y): CB 38.600 38.600 38.845 -0.245 RESID 91 (Y): H 7.780 7.780 7.941 -0.161 RESID 92 (G): N 110.000 110.000 108.556 1.444 RESID 92 (G): CA 47.200 47.200 45.298 1.902 RESID 92 (G): H 7.660 7.660 7.826 -0.166 RESID 93 (V): N 121.400 121.400 119.333 2.067 RESID 93 (V): HA 3.880 3.880 3.927 -0.047 RESID 93 (V): CA 63.000 63.000 63.094 -0.094 RESID 93 (V): CB 30.600 30.600 31.865 -1.265 RESID 93 (V): H 8.570 8.570 7.585 0.985 RESID 94 (S): N 122.700 122.700 124.658 -1.958 RESID 94 (S): HA 4.510 4.510 4.484 0.026 RESID 94 (S): CA 57.700 57.700 59.348 -1.648 RESID 94 (S): CB 64.300 64.300 63.931 0.369 RESID 94 (S): H 8.460 8.460 8.748 -0.288 RESID 95 (A): N 125.000 125.000 124.408 0.592 RESID 95 (A): HA 4.650 4.650 4.470 0.180 RESID 95 (A): CA 51.500 51.500 51.684 -0.184 RESID 95 (A): CB 21.300 21.300 19.929 1.371 RESID 95 (A): H 7.870 7.870 8.238 -0.368 RESID 96 (I): N 113.200 113.200 120.435 -7.235 RESID 96 (I): H 8.420 8.420 8.696 -0.276 RESID 98 (T): HA 5.180 5.180 5.134 0.046 RESID 98 (T): CA 63.600 63.600 61.756 1.844 RESID 98 (T): CB 73.400 73.400 71.465 1.935 RESID 99 (I): N 126.500 126.500 128.079 -1.579 RESID 99 (I): HA 5.600 5.600 4.583 1.017 RESID 99 (I): CA 58.500 58.500 60.144 -1.644 RESID 99 (I): CB 40.100 40.100 39.165 0.935 RESID 99 (I): H 9.300 9.300 9.139 0.161 RESID 100 (L): N 125.700 125.700 128.638 -2.938 RESID 100 (L): HA 5.140 5.140 4.354 0.786 RESID 100 (L): CA 53.200 53.200 54.249 -1.049 RESID 100 (L): CB 46.000 46.000 42.207 3.793 RESID 100 (L): H 9.100 9.100 9.226 -0.126 RESID 101 (M): N 117.800 117.800 121.553 -3.753 RESID 101 (M): HA 5.870 5.870 4.773 1.097 RESID 101 (M): CA 54.500 54.500 55.304 -0.804 RESID 101 (M): CB 34.200 34.200 34.362 -0.162 RESID 101 (M): H 8.110 8.110 8.473 -0.363 RESID 102 (F): N 123.300 123.300 118.467 4.833 RESID 102 (F): HA 5.580 5.580 5.096 0.484 RESID 102 (F): CA 56.100 56.100 56.830 -0.730 RESID 102 (F): CB 45.000 45.000 43.507 1.493 RESID 102 (F): H 9.970 9.970 9.142 0.828 RESID 103 (K): N 117.000 117.000 121.889 -4.889 RESID 103 (K): HA 4.590 4.590 5.067 -0.477 RESID 103 (K): CA 57.600 57.600 54.839 2.761 RESID 103 (K): CB 36.900 36.900 34.096 2.804 RESID 103 (K): H 8.640 8.640 9.054 -0.414 RESID 104 (N): N 130.400 130.400 126.361 4.039 RESID 104 (N): CA 54.300 54.300 54.016 0.284 RESID 104 (N): CB 37.100 37.100 37.748 -0.648 RESID 104 (N): H 10.180 10.180 9.469 0.711 RESID 105 (G): N 103.900 103.900 103.327 0.573 RESID 105 (G): CA 46.100 46.100 45.137 0.963 RESID 105 (G): H 9.840 9.840 8.608 1.232 RESID 106 (K): N 120.300 120.300 122.616 -2.316 RESID 106 (K): HA 4.730 4.730 4.482 0.248 RESID 106 (K): CA 54.500 54.500 55.923 -1.423 RESID 106 (K): CB 34.400 34.400 33.895 0.505 RESID 106 (K): H 7.840 7.840 7.953 -0.113 RESID 107 (K): N 124.800 124.800 124.910 -0.110 RESID 107 (K): HA 3.620 3.620 4.343 -0.723 RESID 107 (K): CA 56.600 56.600 57.144 -0.544 RESID 107 (K): CB 31.600 31.600 32.855 -1.255 RESID 107 (K): H 8.870 8.870 8.563 0.307 RESID 108 (L): N 128.900 128.900 124.296 4.604 RESID 108 (L): HA 4.440 4.440 4.621 -0.181 RESID 108 (L): CA 55.300 55.300 53.132 2.168 RESID 108 (L): CB 44.200 44.200 46.150 -1.950 RESID 108 (L): H 9.300 9.300 8.117 1.183 RESID 109 (S): N 109.000 109.000 115.855 -6.855 RESID 109 (S): HA 4.550 4.550 4.393 0.157 RESID 109 (S): CA 57.200 57.200 58.800 -1.600 RESID 109 (S): CB 64.500 64.500 64.014 0.486 RESID 109 (S): H 7.260 7.260 8.398 -1.138 RESID 110 (Q): N 120.300 120.300 120.179 0.121 RESID 110 (Q): HA 5.220 5.220 5.057 0.163 RESID 110 (Q): CA 54.500 54.500 54.388 0.112 RESID 110 (Q): CB 31.900 31.900 31.591 0.309 RESID 110 (Q): H 8.250 8.250 8.330 -0.080 RESID 111 (V): N 124.000 124.000 128.884 -4.884 RESID 111 (V): HA 4.340 4.340 4.205 0.135 RESID 111 (V): CA 61.800 61.800 62.078 -0.278 RESID 111 (V): CB 34.700 34.700 32.358 2.342 RESID 111 (V): H 9.260 9.260 9.072 0.188 RESID 112 (I): N 129.700 129.700 129.623 0.077 RESID 112 (I): CA 61.300 61.300 60.320 0.980 RESID 112 (I): CB 38.900 38.900 38.130 0.770 RESID 112 (I): H 8.990 8.990 8.395 0.595 RESID 113 (G): N 115.300 115.300 116.054 -0.754 RESID 113 (G): CA 43.800 43.800 44.135 -0.335 RESID 113 (G): H 8.420 8.420 8.566 -0.146 RESID 114 (A): N 120.400 120.400 123.841 -3.441 RESID 114 (A): HA 4.380 4.380 4.245 0.135 RESID 114 (A): CA 50.600 50.600 52.236 -1.637 RESID 114 (A): CB 18.600 18.600 18.021 0.579 RESID 114 (A): H 8.400 8.400 8.415 -0.015 RESID 115 (D): N 120.700 120.700 123.998 -3.298 RESID 115 (D): HA 4.770 4.770 4.830 -0.060 RESID 115 (D): CA 52.500 52.500 53.275 -0.775 RESID 115 (D): CB 40.700 40.700 42.547 -1.847 RESID 115 (D): H 7.600 7.600 8.148 -0.548 RESID 116 (I): N 125.900 125.900 126.640 -0.740 RESID 116 (I): HA 4.020 4.020 3.871 0.149 RESID 116 (I): CA 60.900 60.900 63.079 -2.179 RESID 116 (I): CB 38.500 38.500 37.980 0.520 RESID 116 (I): H 8.560 8.560 8.759 -0.199 RESID 117 (S): N 117.900 117.900 115.944 1.956 RESID 117 (S): HA 4.190 4.190 4.148 0.042 RESID 117 (S): CA 61.800 61.800 62.276 -0.476 RESID 117 (S): CB 62.000 62.000 62.567 -0.567 RESID 117 (S): H 8.330 8.330 8.235 0.095 RESID 118 (K): N 123.300 123.300 122.107 1.193 RESID 118 (K): HA 4.220 4.220 4.114 0.106 RESID 118 (K): CA 57.900 57.900 58.509 -0.609 RESID 118 (K): CB 32.400 32.400 31.831 0.569 RESID 118 (K): H 7.500 7.500 8.240 -0.740 RESID 119 (I): N 119.000 119.000 120.068 -1.068 RESID 119 (I): HA 3.440 3.440 3.649 -0.209 RESID 119 (I): CA 66.300 66.300 66.023 0.277 RESID 119 (I): CB 37.800 37.800 37.989 -0.189 RESID 119 (I): H 7.620 7.620 8.015 -0.395 RESID 120 (I): N 118.800 118.800 119.312 -0.512 RESID 120 (I): HA 3.440 3.440 3.548 -0.108 RESID 120 (I): CA 66.300 66.300 64.752 1.548 RESID 120 (I): CB 38.300 38.300 37.791 0.509 RESID 120 (I): H 8.400 8.400 8.389 0.011 RESID 121 (S): N 113.900 113.900 116.286 -2.386 RESID 121 (S): HA 4.190 4.190 3.994 0.196 RESID 121 (S): CA 62.100 62.100 62.159 -0.059 RESID 121 (S): CB 62.500 62.500 62.821 -0.321 RESID 121 (S): H 7.930 7.930 8.152 -0.222 RESID 122 (E): N 119.400 119.400 120.668 -1.268 RESID 122 (E): HA 4.150 4.150 4.096 0.054 RESID 122 (E): CA 58.600 58.600 58.642 -0.042 RESID 122 (E): CB 29.100 29.100 29.354 -0.254 RESID 122 (E): H 8.000 8.000 7.996 0.004 RESID 123 (I): N 121.600 121.600 120.021 1.579 RESID 123 (I): HA 3.380 3.380 3.530 -0.150 RESID 123 (I): CA 66.100 66.100 66.082 0.018 RESID 123 (I): CB 37.800 37.800 37.607 0.193 RESID 123 (I): H 8.350 8.350 8.240 0.110 RESID 124 (N): N 116.000 116.000 117.473 -1.473 RESID 124 (N): HA 4.330 4.330 4.209 0.121 RESID 124 (N): CA 56.000 56.000 55.931 0.069 RESID 124 (N): CB 37.700 37.700 37.808 -0.108 RESID 124 (N): H 8.240 8.240 8.481 -0.241 RESID 125 (N): N 115.400 115.400 118.737 -3.337 RESID 125 (N): HA 4.640 4.640 4.504 0.136 RESID 125 (N): CA 54.400 54.400 55.434 -1.034 RESID 125 (N): CB 39.200 39.200 38.468 0.732 RESID 125 (N): H 7.950 7.950 8.319 -0.369 RESID 126 (N): N 115.400 115.400 116.744 -1.344 RESID 126 (N): HA 5.030 5.030 4.549 0.481 RESID 126 (N): CA 54.300 54.300 56.063 -1.763 RESID 126 (N): CB 42.300 42.300 39.481 2.819 RESID 126 (N): H 7.710 7.710 8.024 -0.314 RESID 127 (I): N 117.300 117.300 117.761 -0.461 RESID 127 (I): HA 4.320 4.320 3.820 0.500 RESID 127 (I): CA 62.300 62.300 64.556 -2.256 RESID 127 (I): CB 39.300 39.300 38.531 0.769 RESID 127 (I): H 7.520 7.520 8.058 -0.538 N HA C CA CB H RESID 11 (T): -4.245 ----- ----- -0.592 0.142 0.181 RESID 12 (L): 0.457 ----- ----- 0.910 -1.182 0.502 RESID 13 (E): -3.213 -0.171 ----- 1.053 1.690 -0.536 RESID 14 (A): -1.109 -0.020 ----- ----- 0.963 0.376 RESID 15 (Q): -2.736 ----- ----- -0.038 ----- 0.544 RESID 16 (T): 0.780 ----- ----- -0.546 -1.075 -0.124 RESID 17 (Q): -3.182 ----- ----- 0.112 0.594 -0.208 RESID 18 (G): -1.007 ----- ----- -0.353 ----- 0.696 RESID 19 (P): ----- 0.091 ----- -0.544 0.050 ----- RESID 20 (G): 2.345 ----- ----- 0.034 ----- 0.728 RESID 21 (S): -1.172 -0.298 ----- -0.530 -0.979 -0.156 RESID 22 (M): 5.351 0.025 ----- 0.160 -1.111 0.374 RESID 23 (I): 1.962 -0.002 ----- 0.955 2.592 0.373 RESID 24 (E): -0.311 0.190 ----- 0.578 0.996 -0.049 RESID 25 (Q): -0.435 0.195 ----- 0.644 1.435 0.421 RESID 26 (I): 1.791 -0.239 ----- -0.085 1.010 -0.142 RESID 27 (G): 1.340 ----- ----- -0.740 ----- 0.075 RESID 28 (D): -0.902 0.108 ----- -0.387 1.312 -0.352 RESID 29 (S): 0.272 0.014 ----- 0.178 0.101 0.248 RESID 30 (E): -1.525 0.098 ----- -1.178 1.735 -0.016 RESID 31 (F): -0.771 -0.303 ----- 1.125 1.716 -1.012 RESID 32 (D): -0.557 0.677 ----- -1.145 -0.325 0.394 RESID 33 (N): -1.310 -0.158 ----- 0.291 0.518 0.565 RESID 34 (K): -6.221 0.065 ----- -2.175 1.350 -0.393 RESID 35 (V): -3.498 0.541 ----- -1.732 1.614 -0.259 RESID 36 (T): -3.183 -0.245 ----- -0.038 -0.072 -1.335 RESID 37 (S): -3.672 0.074 ----- 0.810 0.695 0.343 RESID 38 (C): -0.243 -0.297 ----- 1.865 0.094 -0.710 RESID 39 (N): 2.860 0.628 ----- -2.695 -0.209 0.117 RESID 40 (D): 3.260 -0.436 ----- -0.635 -0.319 -0.242 RESID 41 (N): -1.000 -0.164 ----- 0.189 0.229 1.193 RESID 42 (I): 2.871 -0.311 ----- -0.091 0.032 0.430 RESID 43 (L): -2.268 ----- ----- 0.652 -0.275 -0.675 RESID 44 (I): -0.007 -0.078 ----- -0.266 1.047 0.528 RESID 45 (L): -0.579 0.430 ----- -0.334 2.244 0.372 RESID 46 (V): -6.758 -0.478 ----- 0.077 0.957 0.008 RESID 47 (D): -1.085 0.165 ----- -0.994 -4.249 0.331 RESID 48 (F): -2.326 ----- ----- ----- ----- 0.327 RESID 55 (P): ----- -0.203 ----- 1.962 1.512 ----- RESID 56 (C): -9.336 ----- ----- 3.013 8.606 -0.002 RESID 57 (R): -0.125 ----- ----- -0.142 0.220 -0.116 RESID 58 (S): -0.901 -0.060 ----- -0.454 -0.922 0.382 RESID 59 (L): -1.606 0.340 ----- -1.668 2.306 -0.122 RESID 60 (E): -0.324 ----- ----- ----- ----- -1.253 RESID 61 (P): ----- 0.105 ----- -0.120 -0.289 ----- RESID 62 (Q): -4.011 0.197 ----- -1.279 0.020 -1.060 RESID 63 (L): -0.343 0.060 ----- -0.503 -0.134 -0.529 RESID 64 (E): -0.109 -0.043 ----- -0.153 0.276 -0.083 RESID 65 (K): -3.551 0.087 ----- -0.325 -0.311 -0.897 RESID 66 (L): 1.323 0.056 ----- 0.388 -0.157 -0.593 RESID 67 (A): 0.015 -0.215 ----- 0.249 -0.520 0.149 RESID 68 (Q): -2.857 -0.034 ----- -0.082 -0.345 -0.437 RESID 69 (Q): 0.922 -0.030 ----- -0.488 -0.168 0.074 RESID 70 (Y): -0.784 0.382 ----- ----- 19.280 -0.431 RESID 71 (T): -3.984 -0.063 ----- -0.518 0.942 -1.098 RESID 72 (E): -2.330 0.150 ----- -0.344 1.024 0.170 RESID 73 (N): -2.245 0.151 ----- 0.350 -0.296 -0.378 RESID 74 (V): -2.596 0.529 ----- -1.736 1.984 -0.415 RESID 75 (K): 3.177 -0.191 ----- -0.216 -0.406 -0.322 RESID 76 (I): 1.119 -0.731 ----- 0.481 -2.118 0.084 RESID 77 (Y): -0.740 -0.016 ----- -0.346 0.427 -0.245 RESID 80 (N): ----- -0.048 ----- ----- -3.282 ----- RESID 81 (I): ----- 0.713 ----- 3.393 ----- ----- RESID 82 (E): ----- 0.171 ----- -0.240 0.027 ----- RESID 83 (D): -1.828 ----- ----- -1.413 2.087 -1.390 RESID 84 (N): -1.024 0.018 ----- 1.074 3.181 -0.400 RESID 85 (Q): 0.880 0.331 ----- -0.848 1.381 0.788 RESID 86 (D): 5.432 0.094 ----- 1.276 0.125 1.674 RESID 87 (V): 3.981 -0.106 ----- 0.797 -1.116 0.229 RESID 88 (A): 1.362 -0.514 ----- -0.489 -0.660 1.125 RESID 89 (T): -0.807 0.014 ----- 0.552 0.207 0.551 RESID 90 (Q): 4.042 -0.166 ----- 0.900 -0.242 0.133 RESID 91 (Y): -3.964 0.047 ----- 0.131 -0.245 -0.161 RESID 92 (G): 1.444 ----- ----- 1.902 ----- -0.166 RESID 93 (V): 2.067 -0.047 ----- -0.094 -1.265 0.985 RESID 94 (S): -1.958 0.026 ----- -1.648 0.369 -0.288 RESID 95 (A): 0.592 0.180 ----- -0.184 1.371 -0.368 RESID 96 (I): -7.235 ----- ----- ----- ----- -0.276 RESID 98 (T): ----- 0.046 ----- 1.844 1.935 ----- RESID 99 (I): -1.579 1.017 ----- -1.644 0.935 0.161 RESID 100 (L): -2.938 0.786 ----- -1.049 3.793 -0.126 RESID 101 (M): -3.753 1.097 ----- -0.804 -0.162 -0.363 RESID 102 (F): 4.833 0.484 ----- -0.730 1.493 0.828 RESID 103 (K): -4.889 -0.477 ----- 2.761 2.804 -0.414 RESID 104 (N): 4.039 ----- ----- 0.284 -0.648 0.711 RESID 105 (G): 0.573 ----- ----- 0.963 ----- 1.232 RESID 106 (K): -2.316 0.248 ----- -1.423 0.505 -0.113 RESID 107 (K): -0.110 -0.723 ----- -0.544 -1.255 0.307 RESID 108 (L): 4.604 -0.181 ----- 2.168 -1.950 1.183 RESID 109 (S): -6.855 0.157 ----- -1.600 0.486 -1.138 RESID 110 (Q): 0.121 0.163 ----- 0.112 0.309 -0.080 RESID 111 (V): -4.884 0.135 ----- -0.278 2.342 0.188 RESID 112 (I): 0.077 ----- ----- 0.980 0.770 0.595 RESID 113 (G): -0.754 ----- ----- -0.335 ----- -0.146 RESID 114 (A): -3.441 0.135 ----- -1.637 0.579 -0.015 RESID 115 (D): -3.298 -0.060 ----- -0.775 -1.847 -0.548 RESID 116 (I): -0.740 0.149 ----- -2.179 0.520 -0.199 RESID 117 (S): 1.956 0.042 ----- -0.476 -0.567 0.095 RESID 118 (K): 1.193 0.106 ----- -0.609 0.569 -0.740 RESID 119 (I): -1.068 -0.209 ----- 0.277 -0.189 -0.395 RESID 120 (I): -0.512 -0.108 ----- 1.548 0.509 0.011 RESID 121 (S): -2.386 0.196 ----- -0.059 -0.321 -0.222 RESID 122 (E): -1.268 0.054 ----- -0.042 -0.254 0.004 RESID 123 (I): 1.579 -0.150 ----- 0.018 0.193 0.110 RESID 124 (N): -1.473 0.121 ----- 0.069 -0.108 -0.241 RESID 125 (N): -3.337 0.136 ----- -1.034 0.732 -0.369 RESID 126 (N): -1.344 0.481 ----- -1.763 2.819 -0.314 RESID 127 (I): -0.461 0.500 ----- -2.256 0.769 -0.538 DATA CS_STAT_INFO N RMS: 2.904 ppm Count: 102 Average Difference: 0.888 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 100 Average Difference: -0.080 +/- 0.334 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: 1.112 ppm Count: 103 Average Difference: 0.109 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 2.512 ppm Count: 97 Average Difference: -0.628 +/- 2.445 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 102 Average Difference: 0.026 +/- 0.568 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 10 (G): N 109.800 109.800 108.900 0.900 RESID 10 (G): CA 45.100 45.100 45.460 -0.360 RESID 10 (G): H 8.490 8.490 8.536 -0.046 RESID 11 (T): N 113.600 113.600 114.258 -0.658 RESID 11 (T): CA 62.100 62.100 61.667 0.433 RESID 11 (T): CB 69.900 69.900 69.676 0.224 RESID 11 (T): H 8.100 8.100 7.724 0.376 RESID 12 (L): N 124.000 124.000 122.518 1.482 RESID 12 (L): CA 55.300 55.300 56.425 -1.125 RESID 12 (L): CB 42.200 42.200 43.056 -0.856 RESID 12 (L): H 8.390 8.390 8.591 -0.201 RESID 13 (E): N 121.400 121.400 117.930 3.470 RESID 13 (E): HA 4.220 4.220 4.395 -0.175 RESID 13 (E): CA 56.900 56.900 56.131 0.769 RESID 13 (E): CB 29.900 29.900 31.641 -1.741 RESID 13 (E): H 8.440 8.440 7.676 0.764 RESID 14 (A): N 124.200 124.200 125.152 -0.952 RESID 14 (A): HA 4.300 4.300 4.617 -0.317 RESID 14 (A): CB 19.100 19.100 19.913 -0.813 RESID 14 (A): H 8.290 8.290 8.387 -0.097 RESID 15 (Q): N 119.000 119.000 120.561 -1.561 RESID 15 (Q): CA 55.800 55.800 54.728 1.072 RESID 15 (Q): H 8.380 8.380 8.445 -0.065 RESID 16 (T): N 114.800 114.800 116.743 -1.943 RESID 16 (T): CA 62.000 62.000 63.724 -1.724 RESID 16 (T): CB 69.900 69.900 68.553 1.347 RESID 16 (T): H 8.190 8.190 8.854 -0.664 RESID 17 (Q): N 122.300 122.300 119.280 3.020 RESID 17 (Q): CA 55.700 55.700 56.497 -0.797 RESID 17 (Q): CB 29.200 29.200 30.427 -1.227 RESID 17 (Q): H 8.450 8.450 8.521 -0.071 RESID 18 (G): N 110.500 110.500 109.696 0.804 RESID 18 (G): CA 44.500 44.500 45.252 -0.751 RESID 18 (G): H 8.370 8.370 8.004 0.366 RESID 19 (P): HA 4.440 4.440 4.591 -0.151 RESID 19 (P): CA 63.400 63.400 61.640 1.760 RESID 19 (P): CB 32.100 32.100 32.811 -0.711 RESID 20 (G): N 109.800 109.800 107.256 2.544 RESID 20 (G): CA 45.000 45.000 45.500 -0.500 RESID 20 (G): H 8.620 8.620 8.608 0.012 RESID 21 (S): N 114.600 114.600 115.059 -0.459 RESID 21 (S): HA 4.510 4.510 4.182 0.328 RESID 21 (S): CA 57.400 57.400 59.404 -2.004 RESID 21 (S): CB 64.000 64.000 61.162 2.838 RESID 21 (S): H 8.100 8.100 8.257 -0.157 RESID 22 (M): N 124.500 124.500 113.656 10.844 RESID 22 (M): HA 4.470 4.470 4.754 -0.284 RESID 22 (M): CA 55.800 55.800 55.637 0.163 RESID 22 (M): CB 32.600 32.600 33.788 -1.188 RESID 22 (M): H 9.480 9.480 8.808 0.672 RESID 23 (I): N 122.400 122.400 121.264 1.136 RESID 23 (I): HA 4.020 4.020 3.985 0.035 RESID 23 (I): CA 60.500 60.500 60.246 0.254 RESID 23 (I): CB 37.600 37.600 37.021 0.579 RESID 23 (I): H 8.510 8.510 7.533 0.977 RESID 24 (E): N 129.200 129.200 128.611 0.589 RESID 24 (E): HA 4.370 4.370 4.286 0.084 RESID 24 (E): CA 56.300 56.300 55.279 1.021 RESID 24 (E): CB 31.500 31.500 31.116 0.384 RESID 24 (E): H 8.180 8.180 8.362 -0.182 RESID 25 (Q): N 124.600 124.600 121.509 3.091 RESID 25 (Q): HA 5.120 5.120 5.057 0.063 RESID 25 (Q): CA 55.400 55.400 54.282 1.118 RESID 25 (Q): CB 30.500 30.500 30.334 0.166 RESID 25 (Q): H 8.820 8.820 8.296 0.524 RESID 26 (I): N 118.700 118.700 117.351 1.349 RESID 26 (I): HA 4.820 4.820 4.771 0.049 RESID 26 (I): CA 59.400 59.400 59.204 0.196 RESID 26 (I): CB 42.900 42.900 41.528 1.372 RESID 26 (I): H 8.810 8.810 8.995 -0.185 RESID 27 (G): N 107.400 107.400 106.262 1.138 RESID 27 (G): CA 43.200 43.200 43.456 -0.256 RESID 27 (G): H 8.200 8.200 7.833 0.367 RESID 28 (D): N 119.000 119.000 120.368 -1.368 RESID 28 (D): HA 4.420 4.420 4.301 0.119 RESID 28 (D): CA 57.900 57.900 57.796 0.104 RESID 28 (D): CB 42.200 42.200 40.728 1.472 RESID 28 (D): H 8.130 8.130 8.666 -0.536 RESID 29 (S): N 112.100 112.100 113.044 -0.944 RESID 29 (S): HA 4.320 4.320 4.313 0.007 RESID 29 (S): CA 60.800 60.800 60.559 0.241 RESID 29 (S): CB 62.700 62.700 62.861 -0.161 RESID 29 (S): H 8.750 8.750 8.650 0.100 RESID 30 (E): N 119.000 119.000 119.827 -0.827 RESID 30 (E): HA 4.590 4.590 4.402 0.188 RESID 30 (E): CA 56.300 56.300 57.023 -0.723 RESID 30 (E): CB 31.700 31.700 29.318 2.382 RESID 30 (E): H 7.660 7.660 7.626 0.034 RESID 31 (F): N 121.100 121.100 121.687 -0.587 RESID 31 (F): HA 3.580 3.580 3.886 -0.306 RESID 31 (F): CA 63.200 63.200 62.197 1.003 RESID 31 (F): CB 40.800 40.800 38.969 1.831 RESID 31 (F): H 7.510 7.510 7.549 -0.039 RESID 32 (D): N 118.500 118.500 117.481 1.019 RESID 32 (D): HA 4.650 4.650 3.914 0.736 RESID 32 (D): CA 56.700 56.700 57.774 -1.074 RESID 32 (D): CB 40.300 40.300 40.407 -0.107 RESID 32 (D): H 8.890 8.890 8.786 0.104 RESID 33 (N): N 117.100 117.100 118.494 -1.394 RESID 33 (N): HA 4.200 4.200 4.353 -0.153 RESID 33 (N): CA 56.100 56.100 55.734 0.366 RESID 33 (N): CB 39.100 39.100 38.008 1.092 RESID 33 (N): H 8.330 8.330 8.311 0.019 RESID 34 (K): N 112.900 112.900 118.637 -5.737 RESID 34 (K): HA 4.020 4.020 4.030 -0.010 RESID 34 (K): CA 56.400 56.400 57.436 -1.036 RESID 34 (K): CB 33.100 33.100 31.700 1.400 RESID 34 (K): H 7.740 7.740 8.042 -0.302 RESID 35 (V): N 114.600 114.600 118.164 -3.564 RESID 35 (V): HA 4.060 4.060 3.372 0.688 RESID 35 (V): CA 63.800 63.800 65.853 -2.053 RESID 35 (V): CB 32.400 32.400 31.111 1.289 RESID 35 (V): H 7.690 7.690 7.811 -0.121 RESID 36 (T): N 110.000 110.000 109.392 0.608 RESID 36 (T): HA 3.720 3.720 4.051 -0.331 RESID 36 (T): CA 65.300 65.300 64.418 0.882 RESID 36 (T): CB 68.200 68.200 68.818 -0.618 RESID 36 (T): H 7.030 7.030 7.870 -0.840 RESID 37 (S): N 113.600 113.600 117.119 -3.519 RESID 37 (S): HA 4.470 4.470 4.355 0.115 RESID 37 (S): CA 58.800 58.800 57.739 1.060 RESID 37 (S): CB 63.400 63.400 62.405 0.995 RESID 37 (S): H 8.350 8.350 7.787 0.563 RESID 38 (C): N 120.000 120.000 119.551 0.449 RESID 38 (C): HA 4.080 4.080 4.323 -0.243 RESID 38 (C): CA 59.800 59.800 58.355 1.445 RESID 38 (C): CB 27.900 27.900 28.398 -0.498 RESID 38 (C): H 6.810 6.810 7.357 -0.547 RESID 39 (N): N 124.300 124.300 121.315 2.985 RESID 39 (N): HA 5.110 5.110 4.417 0.693 RESID 39 (N): CA 52.500 52.500 55.377 -2.877 RESID 39 (N): CB 38.600 38.600 39.080 -0.480 RESID 39 (N): H 8.750 8.750 8.473 0.277 RESID 40 (D): N 119.000 119.000 118.546 0.454 RESID 40 (D): HA 4.590 4.590 4.668 -0.078 RESID 40 (D): CA 53.400 53.400 53.796 -0.396 RESID 40 (D): CB 42.100 42.100 42.267 -0.167 RESID 40 (D): H 7.720 7.720 8.020 -0.300 RESID 41 (N): N 115.300 115.300 118.468 -3.168 RESID 41 (N): HA 4.180 4.180 4.367 -0.187 RESID 41 (N): CA 54.400 54.400 54.403 -0.003 RESID 41 (N): CB 37.900 37.900 38.146 -0.246 RESID 41 (N): H 9.750 9.750 8.617 1.133 RESID 42 (I): N 120.800 120.800 119.131 1.669 RESID 42 (I): HA 4.020 4.020 4.096 -0.076 RESID 42 (I): CA 59.500 59.500 60.051 -0.551 RESID 42 (I): CB 37.500 37.500 36.834 0.666 RESID 42 (I): H 7.860 7.860 7.715 0.145 RESID 43 (L): N 128.500 128.500 130.356 -1.856 RESID 43 (L): CA 54.600 54.600 54.812 -0.212 RESID 43 (L): CB 42.500 42.500 42.526 -0.026 RESID 43 (L): H 8.140 8.140 8.870 -0.730 RESID 44 (I): N 128.800 128.800 127.479 1.321 RESID 44 (I): HA 5.050 5.050 5.008 0.042 RESID 44 (I): CA 60.000 60.000 60.056 -0.056 RESID 44 (I): CB 40.100 40.100 39.045 1.055 RESID 44 (I): H 9.650 9.650 8.959 0.691 RESID 45 (L): N 129.500 129.500 129.190 0.310 RESID 45 (L): HA 5.280 5.280 4.793 0.487 RESID 45 (L): CA 54.100 54.100 54.495 -0.396 RESID 45 (L): CB 45.000 45.000 43.793 1.207 RESID 45 (L): H 9.390 9.390 8.307 1.083 RESID 46 (V): N 120.100 120.100 121.337 -1.237 RESID 46 (V): HA 4.600 4.600 4.986 -0.386 RESID 46 (V): CA 61.300 61.300 60.828 0.472 RESID 46 (V): CB 33.600 33.600 32.928 0.672 RESID 46 (V): H 9.450 9.450 9.131 0.319 RESID 47 (D): N 125.600 125.600 126.315 -0.715 RESID 47 (D): HA 5.170 5.170 5.138 0.032 RESID 47 (D): CA 52.000 52.000 52.387 -0.387 RESID 47 (D): CB 38.600 38.600 43.851 -5.251 RESID 47 (D): H 9.280 9.280 9.018 0.262 RESID 48 (F): N 118.100 118.100 120.891 -2.791 RESID 48 (F): H 8.750 8.750 8.441 0.309 RESID 55 (P): HA 4.500 4.500 4.246 0.254 RESID 55 (P): CA 64.800 64.800 64.949 -0.149 RESID 55 (P): CB 32.300 32.300 31.334 0.966 RESID 56 (C): N 110.000 110.000 114.766 -4.766 RESID 56 (C): CA 64.600 64.600 58.306 6.294 RESID 56 (C): CB 34.700 34.700 25.800 8.900 RESID 56 (C): H 8.250 8.250 7.989 0.261 RESID 57 (R): N 120.300 120.300 122.266 -1.966 RESID 57 (R): CA 58.900 58.900 58.770 0.130 RESID 57 (R): CB 29.600 29.600 29.790 -0.190 RESID 57 (R): H 7.990 7.990 7.620 0.370 RESID 58 (S): N 113.600 113.600 113.853 -0.253 RESID 58 (S): HA 4.330 4.330 4.290 0.040 RESID 58 (S): CA 60.700 60.700 60.695 0.005 RESID 58 (S): CB 62.800 62.800 64.134 -1.334 RESID 58 (S): H 8.000 8.000 7.910 0.090 RESID 59 (L): N 120.600 120.600 122.955 -2.355 RESID 59 (L): HA 4.400 4.400 4.070 0.330 RESID 59 (L): CA 56.100 56.100 57.462 -1.362 RESID 59 (L): CB 43.300 43.300 40.818 2.482 RESID 59 (L): H 7.510 7.510 7.863 -0.353 RESID 60 (E): N 118.700 118.700 118.893 -0.193 RESID 60 (E): H 7.340 7.340 7.684 -0.344 RESID 61 (P): HA 4.410 4.410 4.208 0.202 RESID 61 (P): CA 65.600 65.600 65.446 0.154 RESID 61 (P): CB 30.900 30.900 31.239 -0.339 RESID 62 (Q): N 115.100 115.100 118.614 -3.514 RESID 62 (Q): HA 4.200 4.200 3.998 0.202 RESID 62 (Q): CA 58.100 58.100 59.491 -1.391 RESID 62 (Q): CB 28.500 28.500 28.479 0.021 RESID 62 (Q): H 7.120 7.120 8.136 -1.016 RESID 63 (L): N 120.000 120.000 120.438 -0.438 RESID 63 (L): HA 3.990 3.990 4.055 -0.065 RESID 63 (L): CA 57.400 57.400 57.891 -0.491 RESID 63 (L): CB 41.400 41.400 41.954 -0.554 RESID 63 (L): H 8.150 8.150 8.487 -0.337 RESID 64 (E): N 119.000 119.000 118.521 0.479 RESID 64 (E): HA 3.840 3.840 4.022 -0.182 RESID 64 (E): CA 59.600 59.600 59.819 -0.219 RESID 64 (E): CB 29.400 29.400 29.203 0.197 RESID 64 (E): H 8.280 8.280 8.417 -0.137 RESID 65 (K): N 117.000 117.000 121.637 -4.637 RESID 65 (K): HA 4.080 4.080 4.058 0.022 RESID 65 (K): CA 59.100 59.100 59.540 -0.440 RESID 65 (K): CB 32.000 32.000 32.373 -0.373 RESID 65 (K): H 7.170 7.170 8.025 -0.855 RESID 66 (L): N 119.700 119.700 119.164 0.536 RESID 66 (L): HA 4.210 4.210 3.991 0.219 RESID 66 (L): CA 57.900 57.900 57.438 0.462 RESID 66 (L): CB 41.700 41.700 41.644 0.056 RESID 66 (L): H 7.650 7.650 8.184 -0.534 RESID 67 (A): N 120.800 120.800 122.726 -1.926 RESID 67 (A): HA 3.860 3.860 3.965 -0.105 RESID 67 (A): CA 54.700 54.700 55.217 -0.516 RESID 67 (A): CB 18.100 18.100 18.405 -0.305 RESID 67 (A): H 8.470 8.470 8.488 -0.017 RESID 68 (Q): N 113.200 113.200 116.685 -3.485 RESID 68 (Q): HA 4.060 4.060 3.995 0.065 RESID 68 (Q): CA 57.700 57.700 58.227 -0.527 RESID 68 (Q): CB 28.900 28.900 28.939 -0.040 RESID 68 (Q): H 7.370 7.370 8.173 -0.803 RESID 69 (Q): N 119.500 119.500 117.718 1.782 RESID 69 (Q): HA 4.030 4.030 4.091 -0.061 RESID 69 (Q): CA 57.900 57.900 57.652 0.248 RESID 69 (Q): CB 29.000 29.000 28.845 0.155 RESID 69 (Q): H 7.960 7.960 7.914 0.046 RESID 70 (Y): N 117.200 117.200 115.453 1.747 RESID 70 (Y): HA 4.990 4.990 4.765 0.225 RESID 70 (Y): CB 57.200 57.200 38.639 18.561 RESID 70 (Y): H 7.970 7.970 8.154 -0.184 RESID 71 (T): N 112.100 112.100 115.934 -3.834 RESID 71 (T): HA 4.190 4.190 4.267 -0.077 RESID 71 (T): CA 64.800 64.800 65.130 -0.330 RESID 71 (T): CB 69.300 69.300 68.335 0.965 RESID 71 (T): H 7.100 7.100 8.094 -0.994 RESID 72 (E): N 117.400 117.400 120.080 -2.680 RESID 72 (E): HA 4.300 4.300 4.133 0.167 RESID 72 (E): CA 58.200 58.200 59.068 -0.868 RESID 72 (E): CB 30.200 30.200 29.760 0.440 RESID 72 (E): H 8.620 8.620 8.716 -0.096 RESID 73 (N): N 113.100 113.100 113.190 -0.090 RESID 73 (N): HA 5.000 5.000 5.036 -0.036 RESID 73 (N): CA 54.100 54.100 52.447 1.653 RESID 73 (N): CB 41.300 41.300 40.947 0.353 RESID 73 (N): H 8.030 8.030 8.251 -0.221 RESID 74 (V): N 119.300 119.300 120.421 -1.121 RESID 74 (V): HA 5.550 5.550 5.271 0.279 RESID 74 (V): CA 60.000 60.000 60.541 -0.541 RESID 74 (V): CB 35.900 35.900 35.160 0.740 RESID 74 (V): H 7.920 7.920 8.109 -0.189 RESID 75 (K): N 127.500 127.500 126.563 0.937 RESID 75 (K): HA 4.560 4.560 4.756 -0.196 RESID 75 (K): CA 54.200 54.200 54.246 -0.046 RESID 75 (K): CB 36.400 36.400 35.473 0.927 RESID 75 (K): H 8.690 8.690 8.817 -0.127 RESID 76 (I): N 123.000 123.000 126.645 -3.645 RESID 76 (I): HA 4.600 4.600 4.808 -0.208 RESID 76 (I): CA 60.500 60.500 60.751 -0.251 RESID 76 (I): CB 38.600 38.600 39.577 -0.977 RESID 76 (I): H 8.760 8.760 8.533 0.227 RESID 77 (Y): N 124.500 124.500 125.750 -1.250 RESID 77 (Y): HA 5.680 5.680 5.109 0.571 RESID 77 (Y): CA 55.700 55.700 56.206 -0.506 RESID 77 (Y): CB 43.700 43.700 43.111 0.589 RESID 77 (Y): H 9.060 9.060 9.368 -0.308 RESID 80 (N): HA 4.890 4.890 4.957 -0.067 RESID 80 (N): CB 36.900 36.900 38.541 -1.641 RESID 81 (I): HA 4.980 4.980 3.981 0.999 RESID 81 (I): CA 62.600 62.600 63.693 -1.093 RESID 82 (E): HA 4.220 4.220 4.049 0.171 RESID 82 (E): CA 58.900 58.900 59.279 -0.378 RESID 82 (E): CB 29.700 29.700 29.052 0.648 RESID 83 (D): N 113.800 113.800 118.686 -4.886 RESID 83 (D): CA 53.800 53.800 55.963 -2.163 RESID 83 (D): CB 42.900 42.900 41.713 1.187 RESID 83 (D): H 6.780 6.780 7.934 -1.154 RESID 84 (N): N 118.400 118.400 112.993 5.407 RESID 84 (N): HA 5.030 5.030 4.753 0.277 RESID 84 (N): CA 53.800 53.800 53.916 -0.116 RESID 84 (N): CB 41.700 41.700 39.868 1.832 RESID 84 (N): H 7.590 7.590 7.720 -0.130 RESID 85 (Q): N 122.200 122.200 122.095 0.105 RESID 85 (Q): HA 4.730 4.730 4.405 0.325 RESID 85 (Q): CA 56.300 56.300 56.588 -0.288 RESID 85 (Q): CB 30.800 30.800 29.324 1.476 RESID 85 (Q): H 9.040 9.040 8.751 0.289 RESID 86 (D): N 126.100 126.100 123.054 3.046 RESID 86 (D): HA 4.410 4.410 4.242 0.168 RESID 86 (D): CA 58.800 58.800 58.329 0.471 RESID 86 (D): CB 40.200 40.200 40.228 -0.028 RESID 86 (D): H 10.270 10.270 8.262 2.008 RESID 87 (V): N 123.900 123.900 119.438 4.462 RESID 87 (V): HA 3.500 3.500 3.810 -0.310 RESID 87 (V): CA 66.700 66.700 66.075 0.625 RESID 87 (V): CB 30.600 30.600 31.402 -0.802 RESID 87 (V): H 8.130 8.130 8.215 -0.085 RESID 88 (A): N 121.700 121.700 121.557 0.143 RESID 88 (A): HA 3.520 3.520 3.964 -0.444 RESID 88 (A): CA 55.000 55.000 55.363 -0.363 RESID 88 (A): CB 17.400 17.400 18.041 -0.641 RESID 88 (A): H 9.240 9.240 7.890 1.350 RESID 89 (T): N 113.300 113.300 114.947 -1.647 RESID 89 (T): HA 3.960 3.960 3.895 0.065 RESID 89 (T): CA 66.500 66.500 66.400 0.100 RESID 89 (T): CB 68.600 68.600 68.680 -0.080 RESID 89 (T): H 8.010 8.010 7.679 0.331 RESID 90 (Q): N 123.700 123.700 121.131 2.569 RESID 90 (Q): HA 3.850 3.850 3.943 -0.093 RESID 90 (Q): CA 59.000 59.000 58.723 0.277 RESID 90 (Q): CB 28.100 28.100 28.727 -0.627 RESID 90 (Q): H 8.210 8.210 8.125 0.085 RESID 91 (Y): N 112.700 112.700 116.867 -4.167 RESID 91 (Y): HA 4.440 4.440 4.377 0.063 RESID 91 (Y): CA 59.100 59.100 59.232 -0.132 RESID 91 (Y): CB 38.600 38.600 39.127 -0.527 RESID 91 (Y): H 7.780 7.780 8.079 -0.299 RESID 92 (G): N 110.000 110.000 107.540 2.460 RESID 92 (G): CA 47.200 47.200 44.730 2.470 RESID 92 (G): H 7.660 7.660 7.780 -0.120 RESID 93 (V): N 121.400 121.400 123.108 -1.708 RESID 93 (V): HA 3.880 3.880 4.098 -0.218 RESID 93 (V): CA 63.000 63.000 62.132 0.868 RESID 93 (V): CB 30.600 30.600 31.134 -0.533 RESID 93 (V): H 8.570 8.570 8.051 0.519 RESID 94 (S): N 122.700 122.700 123.632 -0.932 RESID 94 (S): HA 4.510 4.510 4.390 0.120 RESID 94 (S): CA 57.700 57.700 59.853 -2.153 RESID 94 (S): CB 64.300 64.300 63.586 0.714 RESID 94 (S): H 8.460 8.460 8.370 0.090 RESID 95 (A): N 125.000 125.000 123.509 1.491 RESID 95 (A): HA 4.650 4.650 4.622 0.028 RESID 95 (A): CA 51.500 51.500 50.859 0.641 RESID 95 (A): CB 21.300 21.300 20.656 0.644 RESID 95 (A): H 7.870 7.870 7.828 0.042 RESID 96 (I): N 113.200 113.200 119.058 -5.858 RESID 96 (I): H 8.420 8.420 8.498 -0.078 RESID 98 (T): HA 5.180 5.180 4.785 0.395 RESID 98 (T): CA 63.600 63.600 61.910 1.690 RESID 98 (T): CB 73.400 73.400 72.944 0.456 RESID 99 (I): N 126.500 126.500 126.499 0.001 RESID 99 (I): HA 5.600 5.600 4.637 0.963 RESID 99 (I): CA 58.500 58.500 60.259 -1.759 RESID 99 (I): CB 40.100 40.100 39.573 0.527 RESID 99 (I): H 9.300 9.300 9.210 0.090 RESID 100 (L): N 125.700 125.700 127.675 -1.975 RESID 100 (L): HA 5.140 5.140 4.455 0.685 RESID 100 (L): CA 53.200 53.200 54.478 -1.278 RESID 100 (L): CB 46.000 46.000 43.497 2.503 RESID 100 (L): H 9.100 9.100 9.202 -0.102 RESID 101 (M): N 117.800 117.800 118.020 -0.220 RESID 101 (M): HA 5.870 5.870 4.548 1.322 RESID 101 (M): CA 54.500 54.500 54.742 -0.242 RESID 101 (M): CB 34.200 34.200 35.461 -1.261 RESID 101 (M): H 8.110 8.110 8.073 0.037 RESID 102 (F): N 123.300 123.300 118.393 4.907 RESID 102 (F): HA 5.580 5.580 5.168 0.412 RESID 102 (F): CA 56.100 56.100 56.669 -0.569 RESID 102 (F): CB 45.000 45.000 43.914 1.086 RESID 102 (F): H 9.970 9.970 8.927 1.043 RESID 103 (K): N 117.000 117.000 120.333 -3.333 RESID 103 (K): HA 4.590 4.590 4.910 -0.320 RESID 103 (K): CA 57.600 57.600 55.994 1.606 RESID 103 (K): CB 36.900 36.900 35.216 1.684 RESID 103 (K): H 8.640 8.640 8.961 -0.321 RESID 104 (N): N 130.400 130.400 126.247 4.153 RESID 104 (N): CA 54.300 54.300 54.107 0.193 RESID 104 (N): CB 37.100 37.100 37.210 -0.110 RESID 104 (N): H 10.180 10.180 9.320 0.860 RESID 105 (G): N 103.900 103.900 102.554 1.346 RESID 105 (G): CA 46.100 46.100 45.025 1.075 RESID 105 (G): H 9.840 9.840 8.552 1.288 RESID 106 (K): N 120.300 120.300 122.617 -2.317 RESID 106 (K): HA 4.730 4.730 4.345 0.385 RESID 106 (K): CA 54.500 54.500 56.229 -1.729 RESID 106 (K): CB 34.400 34.400 33.226 1.174 RESID 106 (K): H 7.840 7.840 7.869 -0.029 RESID 107 (K): N 124.800 124.800 126.380 -1.580 RESID 107 (K): HA 3.620 3.620 4.518 -0.898 RESID 107 (K): CA 56.600 56.600 55.666 0.934 RESID 107 (K): CB 31.600 31.600 30.590 1.010 RESID 107 (K): H 8.870 8.870 8.643 0.227 RESID 108 (L): N 128.900 128.900 124.630 4.270 RESID 108 (L): HA 4.440 4.440 4.323 0.117 RESID 108 (L): CA 55.300 55.300 54.221 1.079 RESID 108 (L): CB 44.200 44.200 42.812 1.388 RESID 108 (L): H 9.300 9.300 7.840 1.460 RESID 109 (S): N 109.000 109.000 115.509 -6.509 RESID 109 (S): HA 4.550 4.550 4.304 0.246 RESID 109 (S): CA 57.200 57.200 59.268 -2.068 RESID 109 (S): CB 64.500 64.500 63.992 0.508 RESID 109 (S): H 7.260 7.260 8.431 -1.171 RESID 110 (Q): N 120.300 120.300 119.387 0.913 RESID 110 (Q): HA 5.220 5.220 4.671 0.549 RESID 110 (Q): CA 54.500 54.500 55.055 -0.555 RESID 110 (Q): CB 31.900 31.900 31.795 0.105 RESID 110 (Q): H 8.250 8.250 8.235 0.015 RESID 111 (V): N 124.000 124.000 128.371 -4.371 RESID 111 (V): HA 4.340 4.340 4.363 -0.023 RESID 111 (V): CA 61.800 61.800 61.270 0.530 RESID 111 (V): CB 34.700 34.700 33.034 1.666 RESID 111 (V): H 9.260 9.260 9.224 0.036 RESID 112 (I): N 129.700 129.700 128.725 0.975 RESID 112 (I): CA 61.300 61.300 61.656 -0.356 RESID 112 (I): CB 38.900 38.900 37.787 1.113 RESID 112 (I): H 8.990 8.990 8.519 0.471 RESID 113 (G): N 115.300 115.300 115.340 -0.040 RESID 113 (G): CA 43.800 43.800 44.691 -0.891 RESID 113 (G): H 8.420 8.420 8.548 -0.128 RESID 114 (A): N 120.400 120.400 124.959 -4.559 RESID 114 (A): HA 4.380 4.380 4.454 -0.074 RESID 114 (A): CA 50.600 50.600 51.768 -1.168 RESID 114 (A): CB 18.600 18.600 19.575 -0.975 RESID 114 (A): H 8.400 8.400 8.302 0.098 RESID 115 (D): N 120.700 120.700 125.120 -4.420 RESID 115 (D): HA 4.770 4.770 4.828 -0.058 RESID 115 (D): CA 52.500 52.500 53.752 -1.252 RESID 115 (D): CB 40.700 40.700 42.794 -2.094 RESID 115 (D): H 7.600 7.600 8.488 -0.888 RESID 116 (I): N 125.900 125.900 125.410 0.490 RESID 116 (I): HA 4.020 4.020 3.817 0.203 RESID 116 (I): CA 60.900 60.900 63.030 -2.130 RESID 116 (I): CB 38.500 38.500 37.908 0.592 RESID 116 (I): H 8.560 8.560 8.899 -0.339 RESID 117 (S): N 117.900 117.900 116.212 1.688 RESID 117 (S): HA 4.190 4.190 4.145 0.045 RESID 117 (S): CA 61.800 61.800 62.229 -0.429 RESID 117 (S): CB 62.000 62.000 62.749 -0.749 RESID 117 (S): H 8.330 8.330 8.135 0.195 RESID 118 (K): N 123.300 123.300 122.212 1.088 RESID 118 (K): HA 4.220 4.220 4.064 0.156 RESID 118 (K): CA 57.900 57.900 58.630 -0.730 RESID 118 (K): CB 32.400 32.400 31.819 0.581 RESID 118 (K): H 7.500 7.500 8.326 -0.826 RESID 119 (I): N 119.000 119.000 119.975 -0.975 RESID 119 (I): HA 3.440 3.440 3.704 -0.264 RESID 119 (I): CA 66.300 66.300 65.814 0.486 RESID 119 (I): CB 37.800 37.800 38.049 -0.249 RESID 119 (I): H 7.620 7.620 8.076 -0.456 RESID 120 (I): N 118.800 118.800 119.615 -0.815 RESID 120 (I): HA 3.440 3.440 3.562 -0.122 RESID 120 (I): CA 66.300 66.300 64.911 1.389 RESID 120 (I): CB 38.300 38.300 37.845 0.455 RESID 120 (I): H 8.400 8.400 8.309 0.091 RESID 121 (S): N 113.900 113.900 116.542 -2.642 RESID 121 (S): HA 4.190 4.190 3.985 0.205 RESID 121 (S): CA 62.100 62.100 62.463 -0.363 RESID 121 (S): CB 62.500 62.500 63.136 -0.636 RESID 121 (S): H 7.930 7.930 8.302 -0.372 RESID 122 (E): N 119.400 119.400 120.801 -1.401 RESID 122 (E): HA 4.150 4.150 4.028 0.122 RESID 122 (E): CA 58.600 58.600 58.899 -0.299 RESID 122 (E): CB 29.100 29.100 29.264 -0.164 RESID 122 (E): H 8.000 8.000 7.995 0.005 RESID 123 (I): N 121.600 121.600 119.846 1.754 RESID 123 (I): HA 3.380 3.380 3.492 -0.112 RESID 123 (I): CA 66.100 66.100 65.184 0.915 RESID 123 (I): CB 37.800 37.800 37.612 0.188 RESID 123 (I): H 8.350 8.350 8.274 0.076 RESID 124 (N): N 116.000 116.000 117.188 -1.188 RESID 124 (N): HA 4.330 4.330 4.190 0.140 RESID 124 (N): CA 56.000 56.000 55.924 0.076 RESID 124 (N): CB 37.700 37.700 37.755 -0.056 RESID 124 (N): H 8.240 8.240 8.231 0.009 RESID 125 (N): N 115.400 115.400 118.602 -3.202 RESID 125 (N): HA 4.640 4.640 4.438 0.202 RESID 125 (N): CA 54.400 54.400 55.589 -1.189 RESID 125 (N): CB 39.200 39.200 38.532 0.668 RESID 125 (N): H 7.950 7.950 8.238 -0.288 RESID 126 (N): N 115.400 115.400 115.583 -0.183 RESID 126 (N): HA 5.030 5.030 4.807 0.223 RESID 126 (N): CA 54.300 54.300 53.672 0.628 RESID 126 (N): CB 42.300 42.300 40.025 2.275 RESID 126 (N): H 7.710 7.710 8.100 -0.390 RESID 127 (I): N 117.300 117.300 121.580 -4.280 RESID 127 (I): HA 4.320 4.320 3.885 0.435 RESID 127 (I): CA 62.300 62.300 64.743 -2.442 RESID 127 (I): CB 39.300 39.300 38.726 0.574 RESID 127 (I): H 7.520 7.520 8.033 -0.513 N HA C CA CB H RESID 11 (T): -0.658 ----- ----- 0.433 0.224 0.376 RESID 12 (L): 1.482 ----- ----- -1.125 -0.856 -0.201 RESID 13 (E): 3.470 -0.175 ----- 0.769 -1.741 0.764 RESID 14 (A): -0.952 -0.317 ----- ----- -0.813 -0.097 RESID 15 (Q): -1.561 ----- ----- 1.072 ----- -0.065 RESID 16 (T): -1.943 ----- ----- -1.724 1.347 -0.664 RESID 17 (Q): 3.020 ----- ----- -0.797 -1.227 -0.071 RESID 18 (G): 0.804 ----- ----- -0.751 ----- 0.366 RESID 19 (P): ----- -0.151 ----- 1.760 -0.711 ----- RESID 20 (G): 2.544 ----- ----- -0.500 ----- 0.012 RESID 21 (S): -0.459 0.328 ----- -2.004 2.838 -0.157 RESID 22 (M): 10.844 -0.284 ----- 0.163 -1.188 0.672 RESID 23 (I): 1.136 0.035 ----- 0.254 0.579 0.977 RESID 24 (E): 0.589 0.084 ----- 1.021 0.384 -0.182 RESID 25 (Q): 3.091 0.063 ----- 1.118 0.166 0.524 RESID 26 (I): 1.349 0.049 ----- 0.196 1.372 -0.185 RESID 27 (G): 1.138 ----- ----- -0.256 ----- 0.367 RESID 28 (D): -1.368 0.119 ----- 0.104 1.472 -0.536 RESID 29 (S): -0.944 0.007 ----- 0.241 -0.161 0.100 RESID 30 (E): -0.827 0.188 ----- -0.723 2.382 0.034 RESID 31 (F): -0.587 -0.306 ----- 1.003 1.831 -0.039 RESID 32 (D): 1.019 0.736 ----- -1.074 -0.107 0.104 RESID 33 (N): -1.394 -0.153 ----- 0.366 1.092 0.019 RESID 34 (K): -5.737 -0.010 ----- -1.036 1.400 -0.302 RESID 35 (V): -3.564 0.688 ----- -2.053 1.289 -0.121 RESID 36 (T): 0.608 -0.331 ----- 0.882 -0.618 -0.840 RESID 37 (S): -3.519 0.115 ----- 1.060 0.995 0.563 RESID 38 (C): 0.449 -0.243 ----- 1.445 -0.498 -0.547 RESID 39 (N): 2.985 0.693 ----- -2.877 -0.480 0.277 RESID 40 (D): 0.454 -0.078 ----- -0.396 -0.167 -0.300 RESID 41 (N): -3.168 -0.187 ----- -0.003 -0.246 1.133 RESID 42 (I): 1.669 -0.076 ----- -0.551 0.666 0.145 RESID 43 (L): -1.856 ----- ----- -0.212 -0.026 -0.730 RESID 44 (I): 1.321 0.042 ----- -0.056 1.055 0.691 RESID 45 (L): 0.310 0.487 ----- -0.396 1.207 1.083 RESID 46 (V): -1.237 -0.386 ----- 0.472 0.672 0.319 RESID 47 (D): -0.715 0.032 ----- -0.387 -5.251 0.262 RESID 48 (F): -2.791 ----- ----- ----- ----- 0.309 RESID 55 (P): ----- 0.254 ----- -0.149 0.966 ----- RESID 56 (C): -4.766 ----- ----- 6.294 8.900 0.261 RESID 57 (R): -1.966 ----- ----- 0.130 -0.190 0.370 RESID 58 (S): -0.253 0.040 ----- 0.005 -1.334 0.090 RESID 59 (L): -2.355 0.330 ----- -1.362 2.482 -0.353 RESID 60 (E): -0.193 ----- ----- ----- ----- -0.344 RESID 61 (P): ----- 0.202 ----- 0.154 -0.339 ----- RESID 62 (Q): -3.514 0.202 ----- -1.391 0.021 -1.016 RESID 63 (L): -0.438 -0.065 ----- -0.491 -0.554 -0.337 RESID 64 (E): 0.479 -0.182 ----- -0.219 0.197 -0.137 RESID 65 (K): -4.637 0.022 ----- -0.440 -0.373 -0.855 RESID 66 (L): 0.536 0.219 ----- 0.462 0.056 -0.534 RESID 67 (A): -1.926 -0.105 ----- -0.516 -0.305 -0.017 RESID 68 (Q): -3.485 0.065 ----- -0.527 -0.040 -0.803 RESID 69 (Q): 1.782 -0.061 ----- 0.248 0.155 0.046 RESID 70 (Y): 1.747 0.225 ----- ----- 18.561 -0.184 RESID 71 (T): -3.834 -0.077 ----- -0.330 0.965 -0.994 RESID 72 (E): -2.680 0.167 ----- -0.868 0.440 -0.096 RESID 73 (N): -0.090 -0.036 ----- 1.653 0.353 -0.221 RESID 74 (V): -1.121 0.279 ----- -0.541 0.740 -0.189 RESID 75 (K): 0.937 -0.196 ----- -0.046 0.927 -0.127 RESID 76 (I): -3.645 -0.208 ----- -0.251 -0.977 0.227 RESID 77 (Y): -1.250 0.571 ----- -0.506 0.589 -0.308 RESID 80 (N): ----- -0.067 ----- ----- -1.641 ----- RESID 81 (I): ----- 0.999 ----- -1.093 ----- ----- RESID 82 (E): ----- 0.171 ----- -0.378 0.648 ----- RESID 83 (D): -4.886 ----- ----- -2.163 1.187 -1.154 RESID 84 (N): 5.407 0.277 ----- -0.116 1.832 -0.130 RESID 85 (Q): 0.105 0.325 ----- -0.288 1.476 0.289 RESID 86 (D): 3.046 0.168 ----- 0.471 -0.028 2.008 RESID 87 (V): 4.462 -0.310 ----- 0.625 -0.802 -0.085 RESID 88 (A): 0.143 -0.444 ----- -0.363 -0.641 1.350 RESID 89 (T): -1.647 0.065 ----- 0.100 -0.080 0.331 RESID 90 (Q): 2.569 -0.093 ----- 0.277 -0.627 0.085 RESID 91 (Y): -4.167 0.063 ----- -0.132 -0.527 -0.299 RESID 92 (G): 2.460 ----- ----- 2.470 ----- -0.120 RESID 93 (V): -1.708 -0.218 ----- 0.868 -0.533 0.519 RESID 94 (S): -0.932 0.120 ----- -2.153 0.714 0.090 RESID 95 (A): 1.491 0.028 ----- 0.641 0.644 0.042 RESID 96 (I): -5.858 ----- ----- ----- ----- -0.078 RESID 98 (T): ----- 0.395 ----- 1.690 0.456 ----- RESID 99 (I): 0.001 0.963 ----- -1.759 0.527 0.090 RESID 100 (L): -1.975 0.685 ----- -1.278 2.503 -0.102 RESID 101 (M): -0.220 1.322 ----- -0.242 -1.261 0.037 RESID 102 (F): 4.907 0.412 ----- -0.569 1.086 1.043 RESID 103 (K): -3.333 -0.320 ----- 1.606 1.684 -0.321 RESID 104 (N): 4.153 ----- ----- 0.193 -0.110 0.860 RESID 105 (G): 1.346 ----- ----- 1.075 ----- 1.288 RESID 106 (K): -2.317 0.385 ----- -1.729 1.174 -0.029 RESID 107 (K): -1.580 -0.898 ----- 0.934 1.010 0.227 RESID 108 (L): 4.270 0.117 ----- 1.079 1.388 1.460 RESID 109 (S): -6.509 0.246 ----- -2.068 0.508 -1.171 RESID 110 (Q): 0.913 0.549 ----- -0.555 0.105 0.015 RESID 111 (V): -4.371 -0.023 ----- 0.530 1.666 0.036 RESID 112 (I): 0.975 ----- ----- -0.356 1.113 0.471 RESID 113 (G): -0.040 ----- ----- -0.891 ----- -0.128 RESID 114 (A): -4.559 -0.074 ----- -1.168 -0.975 0.098 RESID 115 (D): -4.420 -0.058 ----- -1.252 -2.094 -0.888 RESID 116 (I): 0.490 0.203 ----- -2.130 0.592 -0.339 RESID 117 (S): 1.688 0.045 ----- -0.429 -0.749 0.195 RESID 118 (K): 1.088 0.156 ----- -0.730 0.581 -0.826 RESID 119 (I): -0.975 -0.264 ----- 0.486 -0.249 -0.456 RESID 120 (I): -0.815 -0.122 ----- 1.389 0.455 0.091 RESID 121 (S): -2.642 0.205 ----- -0.363 -0.636 -0.372 RESID 122 (E): -1.401 0.122 ----- -0.299 -0.164 0.005 RESID 123 (I): 1.754 -0.112 ----- 0.915 0.188 0.076 RESID 124 (N): -1.188 0.140 ----- 0.076 -0.056 0.009 RESID 125 (N): -3.202 0.202 ----- -1.189 0.668 -0.288 RESID 126 (N): -0.183 0.223 ----- 0.628 2.275 -0.390 RESID 127 (I): -4.280 0.435 ----- -2.442 0.574 -0.513 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 102 Average Difference: 0.458 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 100 Average Difference: -0.106 +/- 0.340 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: 1.200 ppm Count: 103 Average Difference: 0.133 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 2.389 ppm Count: 97 Average Difference: -0.536 +/- 2.340 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 102 Average Difference: -0.015 +/- 0.555 ppm