For BMRB entry 17768: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.665 -0.425 RESID 3 (W): CB 29.900 29.900 29.626 0.274 RESID 5 (L): CA 57.800 57.800 57.255 0.545 RESID 5 (L): CB 39.700 39.700 40.792 -1.092 RESID 6 (A): N 122.500 122.500 123.483 -0.983 RESID 6 (A): HA 2.980 2.980 3.891 -0.911 RESID 6 (A): CA 54.700 54.700 55.409 -0.709 RESID 6 (A): CB 18.800 18.800 17.557 1.243 RESID 6 (A): H 8.150 8.150 8.317 -0.167 RESID 7 (S): N 112.300 112.300 114.153 -1.853 RESID 7 (S): HA 3.660 3.660 3.971 -0.311 RESID 7 (S): CA 62.300 62.300 61.289 1.011 RESID 7 (S): H 7.910 7.910 8.194 -0.284 RESID 8 (R): N 122.300 122.300 121.504 0.796 RESID 8 (R): HA 3.950 3.950 3.959 -0.009 RESID 8 (R): CA 58.600 58.600 57.773 0.827 RESID 8 (R): CB 29.800 29.800 29.762 0.038 RESID 8 (R): H 7.390 7.390 7.354 0.036 RESID 9 (A): N 121.500 121.500 121.743 -0.243 RESID 9 (A): HA 3.870 3.870 3.756 0.114 RESID 9 (A): CA 55.000 55.000 54.232 0.768 RESID 9 (A): CB 19.200 19.200 16.989 2.211 RESID 9 (A): H 7.720 7.720 7.627 0.093 RESID 10 (L): N 119.000 119.000 118.341 0.659 RESID 10 (L): HA 2.910 2.910 3.884 -0.974 RESID 10 (L): CA 57.600 57.600 57.452 0.148 RESID 10 (L): CB 40.000 40.000 40.176 -0.176 RESID 10 (L): H 7.940 7.940 7.197 0.743 RESID 11 (Q): N 119.300 119.300 119.767 -0.467 RESID 11 (Q): HA 3.350 3.350 3.856 -0.506 RESID 11 (Q): CA 60.700 60.700 58.612 2.088 RESID 11 (Q): CB 28.000 28.000 28.373 -0.373 RESID 11 (Q): H 7.390 7.390 7.714 -0.324 RESID 12 (K): N 116.200 116.200 121.181 -4.981 RESID 12 (K): HA 3.620 3.620 4.041 -0.421 RESID 12 (K): CA 58.300 58.300 59.066 -0.766 RESID 12 (K): CB 31.800 31.800 31.953 -0.153 RESID 12 (K): H 7.470 7.470 7.383 0.087 RESID 13 (A): N 121.700 121.700 121.114 0.586 RESID 13 (A): HA 4.170 4.170 4.257 -0.087 RESID 13 (A): CA 55.400 55.400 55.030 0.370 RESID 13 (A): CB 19.600 19.600 18.564 1.036 RESID 13 (A): H 8.560 8.560 7.958 0.602 RESID 14 (T): N 108.700 108.700 117.114 -8.414 RESID 14 (T): HA 3.650 3.650 4.430 -0.780 RESID 14 (T): CA 66.500 66.500 66.298 0.202 RESID 14 (T): CB 69.300 69.300 68.913 0.387 RESID 14 (T): H 8.210 8.210 8.088 0.122 RESID 15 (V): N 122.600 122.600 121.324 1.276 RESID 15 (V): HA 3.400 3.400 3.738 -0.338 RESID 15 (V): CA 68.400 68.400 66.888 1.512 RESID 15 (V): CB 31.500 31.500 31.361 0.139 RESID 15 (V): H 7.570 7.570 8.276 -0.706 RESID 16 (E): N 117.400 117.400 120.551 -3.151 RESID 16 (E): HA 4.170 4.170 4.221 -0.051 RESID 16 (E): CA 59.700 59.700 59.766 -0.065 RESID 16 (E): CB 29.200 29.200 29.408 -0.208 RESID 16 (E): H 7.560 7.560 8.194 -0.634 RESID 17 (N): N 120.900 120.900 118.444 2.456 RESID 17 (N): HA 4.230 4.230 4.635 -0.405 RESID 17 (N): CA 57.200 57.200 56.216 0.984 RESID 17 (N): CB 37.900 37.900 38.298 -0.398 RESID 17 (N): H 8.150 8.150 8.083 0.067 RESID 18 (L): N 119.500 119.500 120.801 -1.301 RESID 18 (L): HA 3.920 3.920 4.161 -0.241 RESID 18 (L): CA 60.100 60.100 57.804 2.296 RESID 18 (L): CB 42.600 42.600 41.928 0.672 RESID 18 (L): H 8.500 8.500 8.226 0.274 RESID 19 (E): N 112.100 112.100 116.413 -4.313 RESID 19 (E): HA 4.600 4.600 4.168 0.432 RESID 19 (E): CA 58.700 58.700 58.321 0.379 RESID 19 (E): CB 30.200 30.200 30.176 0.024 RESID 19 (E): H 8.450 8.450 8.436 0.014 RESID 20 (S): N 110.300 110.300 114.919 -4.619 RESID 20 (S): HA 4.490 4.490 4.537 -0.047 RESID 20 (S): CA 58.600 58.600 60.343 -1.743 RESID 20 (S): H 7.570 7.570 8.040 -0.470 RESID 21 (Y): N 125.300 125.300 125.110 0.190 RESID 21 (Y): HA 4.580 4.580 4.225 0.355 RESID 21 (Y): CA 57.700 57.700 55.458 2.242 RESID 21 (Y): CB 37.400 37.400 37.477 -0.077 RESID 21 (Y): H 7.560 7.560 8.185 -0.625 RESID 22 (Q): N 130.000 130.000 127.297 2.703 RESID 22 (Q): HA 3.850 3.850 3.936 -0.086 RESID 22 (Q): CA 60.800 60.800 59.759 1.041 RESID 22 (Q): CB 26.300 26.300 25.967 0.333 RESID 22 (Q): H 8.710 8.710 8.043 0.667 RESID 23 (P): HA 4.010 4.010 4.062 -0.052 RESID 24 (L): N 112.400 112.400 117.733 -5.333 RESID 24 (L): HA 4.210 4.210 4.115 0.095 RESID 24 (L): CA 57.300 57.300 57.678 -0.378 RESID 24 (L): CB 43.100 43.100 42.176 0.924 RESID 24 (L): H 6.720 6.720 7.412 -0.692 RESID 25 (M): N 116.900 116.900 115.419 1.481 RESID 25 (M): HA 4.510 4.510 4.317 0.193 RESID 25 (M): CA 55.900 55.900 58.374 -2.474 RESID 25 (M): CB 29.100 29.100 32.017 -2.917 RESID 25 (M): H 7.620 7.620 7.465 0.155 RESID 26 (E): N 116.100 116.100 117.996 -1.896 RESID 26 (E): HA 4.140 4.140 4.206 -0.066 RESID 26 (E): CA 58.400 58.400 57.899 0.501 RESID 26 (E): CB 30.300 30.300 29.404 0.896 RESID 26 (E): H 8.060 8.060 8.188 -0.128 RESID 27 (M): N 115.100 115.100 118.051 -2.951 RESID 27 (M): HA 4.450 4.450 4.450 -0.000 RESID 27 (M): CA 57.000 57.000 57.137 -0.137 RESID 27 (M): CB 36.500 36.500 34.472 2.028 RESID 27 (M): H 7.920 7.920 7.586 0.334 RESID 28 (V): N 107.100 107.100 111.474 -4.374 RESID 28 (V): HA 4.710 4.710 4.805 -0.095 RESID 28 (V): CA 58.600 58.600 59.631 -1.031 RESID 28 (V): CB 36.500 36.500 34.947 1.553 RESID 28 (V): H 7.180 7.180 7.623 -0.443 RESID 29 (N): N 115.300 115.300 121.208 -5.908 RESID 29 (N): HA 4.700 4.700 4.749 -0.049 RESID 29 (N): CA 55.800 55.800 53.626 2.174 RESID 29 (N): CB 40.400 40.400 39.435 0.965 RESID 29 (N): H 8.670 8.670 8.750 -0.080 RESID 30 (Q): N 108.900 108.900 119.164 -10.264 RESID 30 (Q): HA 4.620 4.620 4.592 0.028 RESID 30 (Q): CA 55.600 55.600 54.417 1.183 RESID 30 (Q): CB 30.400 30.400 29.590 0.810 RESID 30 (Q): H 7.190 7.190 8.175 -0.985 RESID 31 (V): N 122.000 122.000 116.841 5.159 RESID 31 (V): HA 4.910 4.910 4.679 0.231 RESID 31 (V): CA 62.600 62.600 61.497 1.103 RESID 31 (V): CB 33.800 33.800 31.387 2.413 RESID 31 (V): H 8.860 8.860 7.912 0.948 RESID 32 (T): N 119.200 119.200 122.384 -3.184 RESID 32 (T): HA 4.900 4.900 4.599 0.301 RESID 32 (T): CA 59.100 59.100 59.944 -0.845 RESID 32 (T): CB 70.100 70.100 71.066 -0.966 RESID 32 (T): H 8.910 8.910 8.435 0.475 RESID 33 (E): H 8.200 8.200 8.882 -0.682 RESID 35 (P): HA 4.120 4.120 4.630 -0.510 RESID 36 (G): N 111.100 111.100 110.198 0.902 RESID 36 (G): CA 44.700 44.700 45.173 -0.473 RESID 36 (G): H 8.570 8.570 8.756 -0.186 RESID 37 (K): HA 3.820 3.820 4.439 -0.619 RESID 37 (K): CA 58.800 58.800 58.356 0.444 RESID 37 (K): CB 32.600 32.600 32.473 0.127 RESID 37 (K): H 7.070 7.070 8.364 -1.294 RESID 38 (D): N 116.100 116.100 117.254 -1.154 RESID 38 (D): HA 4.570 4.570 4.674 -0.104 RESID 38 (D): CA 53.500 53.500 52.745 0.755 RESID 38 (D): CB 40.800 40.800 39.794 1.006 RESID 38 (D): H 8.250 8.250 8.376 -0.126 RESID 39 (D): N 123.300 123.300 122.628 0.672 RESID 39 (D): HA 4.450 4.450 4.802 -0.352 RESID 39 (D): CA 53.500 53.500 52.776 0.724 RESID 39 (D): CB 39.300 39.300 41.745 -2.445 RESID 39 (D): H 7.070 7.070 7.317 -0.247 RESID 40 (P): HA 4.300 4.300 4.357 -0.057 RESID 40 (P): CA 62.500 62.500 63.012 -0.512 RESID 40 (P): CB 32.100 32.100 32.309 -0.209 RESID 41 (Y): N 122.700 122.700 120.596 2.104 RESID 41 (Y): HA 4.600 4.600 4.936 -0.336 RESID 41 (Y): CA 55.100 55.100 55.641 -0.541 RESID 41 (Y): CB 37.500 37.500 38.454 -0.954 RESID 41 (Y): H 8.200 8.200 8.499 -0.299 RESID 42 (P): HA 5.600 5.600 5.043 0.557 RESID 42 (P): CA 62.500 62.500 62.802 -0.302 RESID 42 (P): CB 36.100 36.100 33.216 2.884 RESID 43 (Y): N 113.000 113.000 116.367 -3.367 RESID 43 (Y): HA 5.160 5.160 4.743 0.417 RESID 43 (Y): CA 57.700 57.700 57.165 0.535 RESID 43 (Y): CB 40.900 40.900 39.619 1.281 RESID 43 (Y): H 8.640 8.640 8.427 0.213 RESID 44 (V): N 118.300 118.300 121.278 -2.978 RESID 44 (V): HA 5.500 5.500 4.648 0.852 RESID 44 (V): CA 60.800 60.800 59.328 1.472 RESID 44 (V): CB 35.300 35.300 35.572 -0.272 RESID 44 (V): H 8.210 8.210 8.189 0.021 RESID 45 (V): N 127.100 127.100 123.291 3.809 RESID 45 (V): HA 5.510 5.510 5.231 0.279 RESID 45 (V): CA 59.700 59.700 58.915 0.785 RESID 45 (V): CB 35.300 35.300 34.509 0.791 RESID 45 (V): H 9.960 9.960 8.603 1.357 RESID 46 (I): N 126.500 126.500 123.902 2.598 RESID 46 (I): HA 3.990 3.990 4.653 -0.663 RESID 46 (I): CA 60.900 60.900 60.467 0.434 RESID 46 (I): CB 38.200 38.200 38.798 -0.598 RESID 46 (I): H 8.160 8.160 8.036 0.124 RESID 47 (G): N 116.200 116.200 113.701 2.499 RESID 47 (G): CA 44.900 44.900 45.913 -1.013 RESID 47 (G): H 8.100 8.100 8.732 -0.632 RESID 48 (D): N 118.000 118.000 120.033 -2.033 RESID 48 (D): HA 4.490 4.490 5.223 -0.733 RESID 48 (D): CA 54.900 54.900 53.514 1.386 RESID 48 (D): CB 42.500 42.500 44.927 -2.427 RESID 48 (D): H 8.150 8.150 8.257 -0.107 RESID 49 (Q): N 118.000 118.000 120.502 -2.502 RESID 49 (Q): HA 4.910 4.910 4.655 0.255 RESID 49 (Q): CA 55.000 55.000 54.840 0.160 RESID 49 (Q): CB 31.100 31.100 30.956 0.144 RESID 49 (Q): H 8.400 8.400 8.572 -0.172 RESID 50 (S): N 115.900 115.900 119.349 -3.449 RESID 50 (S): CA 58.200 58.200 59.600 -1.400 RESID 50 (S): CB 64.700 64.700 62.862 1.838 RESID 50 (S): H 8.770 8.770 8.822 -0.052 RESID 53 (P): HA 4.300 4.300 4.514 -0.214 RESID 54 (F): N 126.200 126.200 125.331 0.869 RESID 54 (F): HA 4.860 4.860 4.651 0.209 RESID 54 (F): CA 53.100 53.100 56.957 -3.857 RESID 54 (F): CB 40.400 40.400 41.484 -1.084 RESID 54 (F): H 8.620 8.620 8.272 0.348 RESID 56 (T): HA 4.910 4.910 4.541 0.369 RESID 57 (K): N 123.900 123.900 120.958 2.942 RESID 57 (K): HA 4.670 4.670 4.587 0.083 RESID 57 (K): CA 56.900 56.900 55.593 1.307 RESID 57 (K): CB 31.400 31.400 32.486 -1.086 RESID 57 (K): H 8.760 8.760 8.462 0.298 RESID 58 (S): N 113.900 113.900 116.674 -2.774 RESID 58 (S): HA 4.690 4.690 4.667 0.023 RESID 58 (S): CA 55.000 55.000 57.178 -2.178 RESID 58 (S): CB 63.000 63.000 63.689 -0.689 RESID 58 (S): H 8.400 8.400 7.560 0.840 RESID 63 (N): N 117.100 117.100 118.560 -1.460 RESID 63 (N): HA 5.660 5.660 5.058 0.602 RESID 63 (N): CA 53.100 53.100 53.022 0.078 RESID 63 (N): CB 41.400 41.400 41.900 -0.500 RESID 63 (N): H 8.260 8.260 7.655 0.605 RESID 64 (I): N 120.300 120.300 121.936 -1.636 RESID 64 (I): HA 4.620 4.620 4.459 0.161 RESID 64 (I): CA 61.300 61.300 60.375 0.925 RESID 64 (I): CB 43.200 43.200 41.201 1.999 RESID 64 (I): H 8.910 8.910 8.858 0.052 RESID 65 (T): N 124.100 124.100 122.959 1.141 RESID 65 (T): HA 5.490 5.490 5.107 0.383 RESID 65 (T): CA 61.900 61.900 61.093 0.808 RESID 65 (T): CB 70.200 70.200 71.128 -0.928 RESID 65 (T): H 8.940 8.940 8.330 0.610 RESID 66 (M): N 126.700 126.700 126.386 0.314 RESID 66 (M): HA 5.050 5.050 4.666 0.384 RESID 66 (M): CA 55.100 55.100 54.856 0.244 RESID 66 (M): CB 38.100 38.100 36.809 1.291 RESID 66 (M): H 9.200 9.200 9.245 -0.045 RESID 67 (D): N 123.500 123.500 125.986 -2.486 RESID 67 (D): HA 5.410 5.410 5.368 0.042 RESID 67 (D): CA 53.000 53.000 52.209 0.791 RESID 67 (D): CB 43.500 43.500 44.556 -1.056 RESID 67 (D): H 7.720 7.720 8.123 -0.403 RESID 68 (F): N 116.900 116.900 118.403 -1.503 RESID 68 (F): HA 4.830 4.830 4.698 0.132 RESID 68 (F): CA 57.000 57.000 56.165 0.835 RESID 68 (F): CB 43.000 43.000 41.970 1.030 RESID 68 (F): H 9.130 9.130 8.783 0.347 RESID 69 (H): N 120.400 120.400 120.753 -0.353 RESID 69 (H): HA 5.430 5.430 5.001 0.429 RESID 69 (H): CA 55.200 55.200 54.252 0.948 RESID 69 (H): CB 35.100 35.100 31.463 3.637 RESID 69 (H): H 9.350 9.350 9.033 0.317 RESID 70 (V): N 124.900 124.900 121.683 3.217 RESID 70 (V): HA 4.440 4.440 4.233 0.207 RESID 70 (V): CA 62.000 62.000 60.415 1.585 RESID 70 (V): CB 34.300 34.300 33.939 0.361 RESID 70 (V): H 9.610 9.610 8.499 1.111 RESID 71 (W): N 129.500 129.500 126.364 3.136 RESID 71 (W): HA 4.940 4.940 5.130 -0.190 RESID 71 (W): CA 55.800 55.800 55.837 -0.037 RESID 71 (W): CB 31.000 31.000 31.303 -0.303 RESID 71 (W): H 8.790 8.790 8.599 0.191 RESID 72 (G): CA 44.400 44.400 45.168 -0.768 RESID 73 (G): N 105.500 105.500 109.642 -4.142 RESID 73 (G): CA 44.800 44.800 45.732 -0.932 RESID 73 (G): H 8.710 8.710 8.139 0.571 RESID 74 (T): N 114.200 114.200 112.565 1.635 RESID 74 (T): HA 4.460 4.460 4.990 -0.530 RESID 74 (T): CA 62.700 62.700 61.575 1.125 RESID 74 (T): CB 70.000 70.000 70.226 -0.226 RESID 74 (T): H 9.010 9.010 7.987 1.023 RESID 75 (T): N 110.800 110.800 114.927 -4.127 RESID 75 (T): CA 59.100 59.100 59.782 -0.682 RESID 75 (T): H 7.960 7.960 7.897 0.063 RESID 76 (R): CA 60.300 60.300 60.016 0.284 RESID 76 (R): CB 29.600 29.600 30.261 -0.661 RESID 77 (A): N 120.500 120.500 119.172 1.328 RESID 77 (A): HA 4.020 4.020 4.228 -0.208 RESID 77 (A): CA 55.400 55.400 54.548 0.852 RESID 77 (A): CB 18.700 18.700 18.166 0.534 RESID 77 (A): H 8.290 8.290 8.327 -0.037 RESID 78 (E): N 118.800 118.800 119.266 -0.466 RESID 78 (E): HA 4.040 4.040 4.146 -0.106 RESID 78 (E): CA 59.700 59.700 59.233 0.468 RESID 78 (E): CB 30.500 30.500 29.132 1.368 RESID 78 (E): H 7.930 7.930 7.933 -0.003 RESID 79 (A): N 119.700 119.700 121.867 -2.167 RESID 79 (A): HA 3.880 3.880 4.035 -0.155 RESID 79 (A): CA 55.500 55.500 55.409 0.091 RESID 79 (A): CB 18.400 18.400 18.213 0.187 RESID 79 (A): H 7.470 7.470 7.727 -0.257 RESID 80 (Q): N 120.700 120.700 118.755 1.945 RESID 80 (Q): HA 3.830 3.830 4.202 -0.372 RESID 80 (Q): CA 59.200 59.200 58.279 0.922 RESID 80 (Q): CB 28.700 28.700 28.631 0.069 RESID 80 (Q): H 8.690 8.690 8.028 0.662 RESID 81 (D): N 123.100 123.100 121.499 1.601 RESID 81 (D): HA 4.370 4.370 4.376 -0.006 RESID 81 (D): CA 58.500 58.500 57.936 0.564 RESID 81 (D): CB 40.300 40.300 40.806 -0.506 RESID 81 (D): H 8.480 8.480 7.711 0.769 RESID 82 (I): N 119.300 119.300 116.004 3.296 RESID 82 (I): HA 3.540 3.540 3.908 -0.368 RESID 82 (I): CA 66.700 66.700 64.690 2.010 RESID 82 (I): CB 38.500 38.500 37.786 0.714 RESID 82 (I): H 8.340 8.340 8.385 -0.045 RESID 83 (S): N 114.800 114.800 117.055 -2.255 RESID 83 (S): HA 4.560 4.560 4.054 0.506 RESID 83 (S): CA 63.500 63.500 61.801 1.699 RESID 83 (S): H 7.880 7.880 8.056 -0.176 RESID 84 (S): N 117.400 117.400 118.170 -0.770 RESID 84 (S): HA 4.400 4.400 4.231 0.169 RESID 84 (S): CA 58.100 58.100 61.008 -2.908 RESID 84 (S): H 8.320 8.320 8.530 -0.210 RESID 85 (R): N 121.100 121.100 121.749 -0.649 RESID 85 (R): HA 4.090 4.090 4.186 -0.096 RESID 85 (R): CA 58.700 58.700 58.575 0.125 RESID 85 (R): H 7.780 7.780 8.220 -0.440 RESID 86 (V): N 121.200 121.200 120.390 0.810 RESID 86 (V): HA 3.360 3.360 3.634 -0.274 RESID 86 (V): CA 67.500 67.500 66.193 1.307 RESID 86 (V): CB 31.000 31.000 31.548 -0.548 RESID 86 (V): H 8.190 8.190 7.988 0.202 RESID 87 (L): N 117.500 117.500 119.832 -2.332 RESID 87 (L): HA 3.690 3.690 3.882 -0.192 RESID 87 (L): CA 58.300 58.300 58.115 0.185 RESID 87 (L): CB 41.300 41.300 41.324 -0.024 RESID 87 (L): H 7.330 7.330 7.848 -0.518 RESID 88 (E): N 118.500 118.500 119.790 -1.290 RESID 88 (E): HA 3.620 3.620 3.863 -0.243 RESID 88 (E): CA 59.100 59.100 59.059 0.041 RESID 88 (E): CB 30.600 30.600 29.514 1.086 RESID 88 (E): H 7.810 7.810 8.219 -0.409 RESID 89 (A): N 121.800 121.800 121.504 0.296 RESID 89 (A): HA 3.060 3.060 3.806 -0.746 RESID 89 (A): CA 54.400 54.400 54.671 -0.271 RESID 89 (A): CB 20.200 20.200 18.860 1.340 RESID 89 (A): H 7.820 7.820 7.756 0.064 RESID 90 (L): N 113.600 113.600 117.652 -4.052 RESID 90 (L): HA 4.020 4.020 4.053 -0.033 RESID 90 (L): CA 57.200 57.200 57.934 -0.734 RESID 90 (L): CB 43.700 43.700 42.198 1.502 RESID 90 (L): H 7.570 7.570 7.950 -0.380 RESID 91 (T): N 102.400 102.400 109.552 -7.152 RESID 91 (T): HA 4.510 4.510 4.467 0.043 RESID 91 (T): CA 61.500 61.500 62.006 -0.506 RESID 91 (T): CB 71.300 71.300 69.309 1.991 RESID 91 (T): H 7.280 7.280 7.608 -0.328 RESID 92 (Y): N 123.600 123.600 125.358 -1.758 RESID 92 (Y): HA 4.330 4.330 4.298 0.032 RESID 92 (Y): CA 59.700 59.700 59.755 -0.055 RESID 92 (Y): CB 37.600 37.600 39.157 -1.557 RESID 92 (Y): H 7.900 7.900 8.180 -0.280 RESID 93 (K): N 117.500 117.500 119.924 -2.424 RESID 93 (K): HA 4.550 4.550 4.524 0.026 RESID 93 (K): CA 53.700 53.700 53.088 0.612 RESID 93 (K): CB 33.500 33.500 32.823 0.677 RESID 93 (K): H 7.000 7.000 7.402 -0.402 RESID 94 (P): HA 4.370 4.370 4.395 -0.025 RESID 94 (P): CA 63.600 63.600 62.558 1.042 RESID 94 (P): CB 32.700 32.700 32.345 0.355 RESID 95 (L): N 125.400 125.400 124.179 1.221 RESID 95 (L): HA 4.620 4.620 4.492 0.129 RESID 95 (L): CA 53.800 53.800 54.723 -0.923 RESID 95 (L): CB 43.600 43.600 41.225 2.375 RESID 95 (L): H 8.380 8.380 8.604 -0.224 RESID 96 (M): N 123.100 123.100 123.195 -0.095 RESID 96 (M): HA 5.480 5.480 5.162 0.318 RESID 96 (M): CA 55.200 55.200 54.762 0.438 RESID 96 (M): CB 37.200 37.200 37.035 0.165 RESID 96 (M): H 8.480 8.480 8.193 0.287 RESID 97 (F): N 122.900 122.900 122.922 -0.022 RESID 97 (F): HA 4.390 4.390 5.092 -0.702 RESID 97 (F): CA 60.300 60.300 56.618 3.682 RESID 97 (F): CB 43.100 43.100 44.005 -0.905 RESID 97 (F): H 8.640 8.640 8.971 -0.331 RESID 98 (E): N 125.300 125.300 124.956 0.344 RESID 98 (E): HA 3.430 3.430 3.809 -0.379 RESID 98 (E): CA 58.200 58.200 57.218 0.982 RESID 98 (E): CB 28.400 28.400 27.118 1.282 RESID 98 (E): H 8.640 8.640 8.171 0.469 RESID 99 (G): N 107.100 107.100 110.117 -3.017 RESID 99 (G): CA 45.700 45.700 44.303 1.397 RESID 99 (G): H 8.250 8.250 8.132 0.118 RESID 100 (F): N 120.200 120.200 121.545 -1.345 RESID 100 (F): HA 4.730 4.730 4.709 0.021 RESID 100 (F): CA 57.900 57.900 56.759 1.141 RESID 100 (F): CB 43.000 43.000 40.906 2.094 RESID 100 (F): H 8.310 8.310 8.121 0.189 RESID 101 (T): N 116.100 116.100 118.228 -2.128 RESID 101 (T): HA 4.970 4.970 4.458 0.512 RESID 101 (T): CA 61.900 61.900 60.858 1.042 RESID 101 (T): CB 71.400 71.400 71.034 0.366 RESID 101 (T): H 8.250 8.250 8.343 -0.093 RESID 102 (F): N 123.200 123.200 122.521 0.679 RESID 102 (F): HA 5.610 5.610 4.864 0.746 RESID 102 (F): CA 55.600 55.600 56.114 -0.514 RESID 102 (F): CB 42.600 42.600 41.093 1.507 RESID 102 (F): H 8.840 8.840 7.970 0.870 RESID 103 (V): N 120.000 120.000 121.480 -1.480 RESID 103 (V): HA 4.500 4.500 4.470 0.030 RESID 103 (V): CA 61.200 61.200 60.365 0.835 RESID 103 (V): CB 35.200 35.200 36.056 -0.856 RESID 103 (V): H 8.460 8.460 8.337 0.123 RESID 104 (A): N 130.400 130.400 130.406 -0.006 RESID 104 (A): HA 3.840 3.840 4.504 -0.664 RESID 104 (A): CA 52.400 52.400 51.933 0.467 RESID 104 (A): CB 17.800 17.800 18.642 -0.843 RESID 104 (A): H 9.210 9.210 8.648 0.562 RESID 105 (K): N 127.100 127.100 127.092 0.008 RESID 105 (K): HA 4.230 4.230 4.486 -0.256 RESID 105 (K): CA 56.200 56.200 56.452 -0.252 RESID 105 (K): H 8.670 8.670 8.109 0.561 RESID 112 (V): HA 4.500 4.500 4.451 0.049 RESID 112 (V): CA 62.200 62.200 61.764 0.436 RESID 112 (V): CB 33.500 33.500 32.207 1.293 RESID 113 (I): N 125.200 125.200 121.737 3.463 RESID 113 (I): HA 4.520 4.520 4.490 0.030 RESID 113 (I): CA 59.900 59.900 59.437 0.463 RESID 113 (I): CB 41.700 41.700 41.359 0.341 RESID 113 (I): H 8.760 8.760 8.106 0.654 RESID 114 (T): N 119.000 119.000 118.080 0.920 RESID 114 (T): HA 4.560 4.560 4.605 -0.045 RESID 114 (T): CA 62.300 62.300 61.681 0.619 RESID 114 (T): CB 69.400 69.400 69.899 -0.499 RESID 114 (T): H 8.380 8.380 8.194 0.186 RESID 115 (D): N 126.200 126.200 126.317 -0.117 RESID 115 (D): HA 4.650 4.650 4.962 -0.312 RESID 115 (D): CA 54.500 54.500 53.307 1.193 RESID 115 (D): CB 43.300 43.300 43.720 -0.420 RESID 115 (D): H 8.920 8.920 8.468 0.452 RESID 116 (T): HA 3.990 3.990 4.120 -0.130 RESID 116 (T): CA 64.800 64.800 64.654 0.146 RESID 116 (T): CB 69.200 69.200 69.055 0.145 RESID 117 (D): N 120.500 120.500 121.043 -0.543 RESID 117 (D): CA 54.800 54.800 53.700 1.100 RESID 117 (D): CB 39.700 39.700 41.057 -1.357 RESID 117 (D): H 8.360 8.360 8.131 0.229 RESID 118 (G): N 108.600 108.600 108.848 -0.248 RESID 118 (G): CA 45.800 45.800 45.043 0.757 RESID 118 (G): H 8.310 8.310 7.736 0.574 RESID 119 (V): N 118.600 118.600 119.046 -0.446 RESID 119 (V): HA 4.200 4.200 4.202 -0.002 RESID 119 (V): CA 63.200 63.200 61.672 1.528 RESID 119 (V): CB 36.000 36.000 32.913 3.087 RESID 119 (V): H 8.500 8.500 7.792 0.708 RESID 120 (T): N 123.300 123.300 118.881 4.419 RESID 120 (T): HA 4.030 4.030 4.252 -0.222 RESID 120 (T): CA 64.800 64.800 62.417 2.383 RESID 120 (T): CB 68.400 68.400 69.520 -1.120 RESID 120 (T): H 9.700 9.700 8.086 1.614 RESID 121 (K): N 125.500 125.500 126.737 -1.237 RESID 121 (K): HA 4.550 4.550 4.482 0.068 RESID 121 (K): CA 54.300 54.300 55.585 -1.285 RESID 121 (K): H 8.650 8.650 8.653 -0.003 RESID 122 (H): N 121.400 121.400 122.289 -0.889 RESID 122 (H): HA 5.080 5.080 5.190 -0.110 RESID 122 (H): CA 51.600 51.600 54.246 -2.646 RESID 122 (H): CB 31.600 31.600 34.471 -2.871 RESID 122 (H): H 8.580 8.580 8.586 -0.006 RESID 123 (G): N 114.000 114.000 110.518 3.482 RESID 123 (G): CA 44.200 44.200 44.420 -0.220 RESID 123 (G): H 10.010 10.010 8.849 1.161 RESID 124 (I): N 124.000 124.000 126.671 -2.671 RESID 124 (I): HA 4.480 4.480 4.658 -0.178 RESID 124 (I): CA 60.700 60.700 58.949 1.751 RESID 124 (I): CB 41.100 41.100 39.483 1.617 RESID 124 (I): H 8.740 8.740 8.498 0.242 RESID 125 (I): N 126.200 126.200 130.090 -3.890 RESID 125 (I): HA 4.780 4.780 4.415 0.365 RESID 125 (I): CA 60.100 60.100 60.148 -0.048 RESID 125 (I): CB 41.800 41.800 40.590 1.210 RESID 125 (I): H 8.640 8.640 8.953 -0.313 RESID 126 (K): N 126.300 126.300 126.825 -0.525 RESID 126 (K): HA 5.410 5.410 4.826 0.584 RESID 126 (K): CA 55.600 55.600 55.564 0.036 RESID 126 (K): CB 36.100 36.100 34.347 1.753 RESID 126 (K): H 8.990 8.990 8.547 0.443 RESID 127 (V): N 126.300 126.300 125.532 0.768 RESID 127 (V): HA 4.560 4.560 4.237 0.323 RESID 127 (V): CA 61.100 61.100 60.730 0.369 RESID 127 (V): CB 36.000 36.000 35.544 0.456 RESID 127 (V): H 8.880 8.880 9.053 -0.173 RESID 128 (R): N 126.600 126.600 122.867 3.733 RESID 128 (R): HA 4.960 4.960 4.984 -0.024 RESID 128 (R): CA 55.600 55.600 54.663 0.937 RESID 128 (R): CB 32.600 32.600 34.207 -1.607 RESID 128 (R): H 8.720 8.720 8.144 0.576 RESID 129 (F): N 125.700 125.700 121.214 4.486 RESID 129 (F): HA 5.610 5.610 5.358 0.252 RESID 129 (F): CA 56.600 56.600 56.104 0.496 RESID 129 (F): CB 42.400 42.400 41.931 0.469 RESID 129 (F): H 9.720 9.720 9.210 0.510 RESID 130 (T): N 114.700 114.700 117.751 -3.051 RESID 130 (T): HA 5.070 5.070 4.805 0.265 RESID 130 (T): CA 61.800 61.800 61.598 0.202 RESID 130 (T): CB 71.100 71.100 71.533 -0.433 RESID 130 (T): H 9.100 9.100 9.190 -0.090 RESID 131 (I): N 123.000 123.000 120.758 2.242 RESID 131 (I): CA 61.400 61.400 60.406 0.994 RESID 131 (I): H 8.400 8.400 8.622 -0.222 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.545 -1.092 ----- RESID 6 (A): -0.983 -0.911 ----- -0.709 1.243 -0.167 RESID 7 (S): -1.853 -0.311 ----- 1.011 ----- -0.284 RESID 8 (R): 0.796 -0.009 ----- 0.827 0.038 0.036 RESID 9 (A): -0.243 0.114 ----- 0.768 2.211 0.093 RESID 10 (L): 0.659 -0.974 ----- 0.148 -0.176 0.743 RESID 11 (Q): -0.467 -0.506 ----- 2.088 -0.373 -0.324 RESID 12 (K): -4.981 -0.421 ----- -0.766 -0.153 0.087 RESID 13 (A): 0.586 -0.087 ----- 0.370 1.036 0.602 RESID 14 (T): -8.414 -0.780 ----- 0.202 0.387 0.122 RESID 15 (V): 1.276 -0.338 ----- 1.512 0.139 -0.706 RESID 16 (E): -3.151 -0.051 ----- -0.065 -0.208 -0.634 RESID 17 (N): 2.456 -0.405 ----- 0.984 -0.398 0.067 RESID 18 (L): -1.301 -0.241 ----- 2.296 0.672 0.274 RESID 19 (E): -4.313 0.432 ----- 0.379 0.024 0.014 RESID 20 (S): -4.619 -0.047 ----- -1.743 ----- -0.470 RESID 21 (Y): 0.190 0.355 ----- 2.242 -0.077 -0.625 RESID 22 (Q): 2.703 -0.086 ----- 1.041 0.333 0.667 RESID 23 (P): ----- -0.052 ----- ----- ----- ----- RESID 24 (L): -5.333 0.095 ----- -0.378 0.924 -0.692 RESID 25 (M): 1.481 0.193 ----- -2.474 -2.917 0.155 RESID 26 (E): -1.896 -0.066 ----- 0.501 0.896 -0.128 RESID 27 (M): -2.951 -0.000 ----- -0.137 2.028 0.334 RESID 28 (V): -4.374 -0.095 ----- -1.031 1.553 -0.443 RESID 29 (N): -5.908 -0.049 ----- 2.174 0.965 -0.080 RESID 30 (Q): -10.264 0.028 ----- 1.183 0.810 -0.985 RESID 31 (V): 5.159 0.231 ----- 1.103 2.413 0.948 RESID 32 (T): -3.184 0.301 ----- -0.845 -0.966 0.475 RESID 33 (E): ----- ----- ----- ----- ----- -0.682 RESID 35 (P): ----- -0.510 ----- ----- ----- ----- RESID 36 (G): 0.902 ----- ----- -0.473 ----- -0.186 RESID 37 (K): ----- -0.619 ----- 0.444 0.127 -1.294 RESID 38 (D): -1.154 -0.104 ----- 0.755 1.006 -0.126 RESID 39 (D): 0.672 -0.352 ----- 0.724 -2.445 -0.247 RESID 40 (P): ----- -0.057 ----- -0.512 -0.209 ----- RESID 41 (Y): 2.104 -0.336 ----- -0.541 -0.954 -0.299 RESID 42 (P): ----- 0.557 ----- -0.302 2.884 ----- RESID 43 (Y): -3.367 0.417 ----- 0.535 1.281 0.213 RESID 44 (V): -2.978 0.852 ----- 1.472 -0.272 0.021 RESID 45 (V): 3.809 0.279 ----- 0.785 0.791 1.357 RESID 46 (I): 2.598 -0.663 ----- 0.434 -0.598 0.124 RESID 47 (G): 2.499 ----- ----- -1.013 ----- -0.632 RESID 48 (D): -2.033 -0.733 ----- 1.386 -2.427 -0.107 RESID 49 (Q): -2.502 0.255 ----- 0.160 0.144 -0.172 RESID 50 (S): -3.449 ----- ----- -1.400 1.838 -0.052 RESID 53 (P): ----- -0.214 ----- ----- ----- ----- RESID 54 (F): 0.869 0.209 ----- -3.857 -1.084 0.348 RESID 56 (T): ----- 0.369 ----- ----- ----- ----- RESID 57 (K): 2.942 0.083 ----- 1.307 -1.086 0.298 RESID 58 (S): -2.774 0.023 ----- -2.178 -0.689 0.840 RESID 63 (N): -1.460 0.602 ----- 0.078 -0.500 0.605 RESID 64 (I): -1.636 0.161 ----- 0.925 1.999 0.052 RESID 65 (T): 1.141 0.383 ----- 0.808 -0.928 0.610 RESID 66 (M): 0.314 0.384 ----- 0.244 1.291 -0.045 RESID 67 (D): -2.486 0.042 ----- 0.791 -1.056 -0.403 RESID 68 (F): -1.503 0.132 ----- 0.835 1.030 0.347 RESID 69 (H): -0.353 0.429 ----- 0.948 3.637 0.317 RESID 70 (V): 3.217 0.207 ----- 1.585 0.361 1.111 RESID 71 (W): 3.136 -0.190 ----- -0.037 -0.303 0.191 RESID 72 (G): ----- ----- ----- -0.768 ----- ----- RESID 73 (G): -4.142 ----- ----- -0.932 ----- 0.571 RESID 74 (T): 1.635 -0.530 ----- 1.125 -0.226 1.023 RESID 75 (T): -4.127 ----- ----- -0.682 ----- 0.063 RESID 76 (R): ----- ----- ----- 0.284 -0.661 ----- RESID 77 (A): 1.328 -0.208 ----- 0.852 0.534 -0.037 RESID 78 (E): -0.466 -0.106 ----- 0.468 1.368 -0.003 RESID 79 (A): -2.167 -0.155 ----- 0.091 0.187 -0.257 RESID 80 (Q): 1.945 -0.372 ----- 0.922 0.069 0.662 RESID 81 (D): 1.601 -0.006 ----- 0.564 -0.506 0.769 RESID 82 (I): 3.296 -0.368 ----- 2.010 0.714 -0.045 RESID 83 (S): -2.255 0.506 ----- 1.699 ----- -0.176 RESID 84 (S): -0.770 0.169 ----- -2.908 ----- -0.210 RESID 85 (R): -0.649 -0.096 ----- 0.125 ----- -0.440 RESID 86 (V): 0.810 -0.274 ----- 1.307 -0.548 0.202 RESID 87 (L): -2.332 -0.192 ----- 0.185 -0.024 -0.518 RESID 88 (E): -1.290 -0.243 ----- 0.041 1.086 -0.409 RESID 89 (A): 0.296 -0.746 ----- -0.271 1.340 0.064 RESID 90 (L): -4.052 -0.033 ----- -0.734 1.502 -0.380 RESID 91 (T): -7.152 0.043 ----- -0.506 1.991 -0.328 RESID 92 (Y): -1.758 0.032 ----- -0.055 -1.557 -0.280 RESID 93 (K): -2.424 0.026 ----- 0.612 0.677 -0.402 RESID 94 (P): ----- -0.025 ----- 1.042 0.355 ----- RESID 95 (L): 1.221 0.129 ----- -0.923 2.375 -0.224 RESID 96 (M): -0.095 0.318 ----- 0.438 0.165 0.287 RESID 97 (F): -0.022 -0.702 ----- 3.682 -0.905 -0.331 RESID 98 (E): 0.344 -0.379 ----- 0.982 1.282 0.469 RESID 99 (G): -3.017 ----- ----- 1.397 ----- 0.118 RESID 100 (F): -1.345 0.021 ----- 1.141 2.094 0.189 RESID 101 (T): -2.128 0.512 ----- 1.042 0.366 -0.093 RESID 102 (F): 0.679 0.746 ----- -0.514 1.507 0.870 RESID 103 (V): -1.480 0.030 ----- 0.835 -0.856 0.123 RESID 104 (A): -0.006 -0.664 ----- 0.467 -0.843 0.562 RESID 105 (K): 0.008 -0.256 ----- -0.252 ----- 0.561 RESID 112 (V): ----- 0.049 ----- 0.436 1.293 ----- RESID 113 (I): 3.463 0.030 ----- 0.463 0.341 0.654 RESID 114 (T): 0.920 -0.045 ----- 0.619 -0.499 0.186 RESID 115 (D): -0.117 -0.312 ----- 1.193 -0.420 0.452 RESID 116 (T): ----- -0.130 ----- 0.146 0.145 ----- RESID 117 (D): -0.543 ----- ----- 1.100 -1.357 0.229 RESID 118 (G): -0.248 ----- ----- 0.757 ----- 0.574 RESID 119 (V): -0.446 -0.002 ----- 1.528 3.087 0.708 RESID 120 (T): 4.419 -0.222 ----- 2.383 -1.120 1.614 RESID 121 (K): -1.237 0.068 ----- -1.285 ----- -0.003 RESID 122 (H): -0.889 -0.110 ----- -2.646 -2.871 -0.006 RESID 123 (G): 3.482 ----- ----- -0.220 ----- 1.161 RESID 124 (I): -2.671 -0.178 ----- 1.751 1.617 0.242 RESID 125 (I): -3.890 0.365 ----- -0.048 1.210 -0.313 RESID 126 (K): -0.525 0.584 ----- 0.036 1.753 0.443 RESID 127 (V): 0.768 0.323 ----- 0.369 0.456 -0.173 RESID 128 (R): 3.733 -0.024 ----- 0.937 -1.607 0.576 RESID 129 (F): 4.486 0.252 ----- 0.496 0.469 0.510 RESID 130 (T): -3.051 0.265 ----- 0.202 -0.433 -0.090 RESID 131 (I): 2.242 ----- ----- 0.994 ----- -0.222 DATA CS_STAT_INFO N RMS: 2.889 ppm Count: 99 Average Difference: 0.697 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 114 Average Difference: 0.002 +/- 0.394 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: 1.186 ppm Count: 108 Average Difference: -0.344 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 93 Average Difference: -0.290 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 101 Average Difference: -0.101 +/- 0.503 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.841 -0.601 RESID 3 (W): CB 29.900 29.900 30.668 -0.768 RESID 5 (L): CA 57.800 57.800 56.932 0.868 RESID 5 (L): CB 39.700 39.700 41.651 -1.951 RESID 6 (A): N 122.500 122.500 120.562 1.938 RESID 6 (A): HA 2.980 2.980 4.047 -1.067 RESID 6 (A): CA 54.700 54.700 55.278 -0.578 RESID 6 (A): CB 18.800 18.800 18.259 0.541 RESID 6 (A): H 8.150 8.150 8.626 -0.476 RESID 7 (S): N 112.300 112.300 114.153 -1.853 RESID 7 (S): HA 3.660 3.660 3.990 -0.330 RESID 7 (S): CA 62.300 62.300 61.389 0.911 RESID 7 (S): H 7.910 7.910 7.797 0.113 RESID 8 (R): N 122.300 122.300 120.677 1.623 RESID 8 (R): HA 3.950 3.950 4.078 -0.128 RESID 8 (R): CA 58.600 58.600 57.691 0.909 RESID 8 (R): CB 29.800 29.800 29.929 -0.129 RESID 8 (R): H 7.390 7.390 7.584 -0.194 RESID 9 (A): N 121.500 121.500 122.529 -1.029 RESID 9 (A): HA 3.870 3.870 3.678 0.193 RESID 9 (A): CA 55.000 55.000 54.388 0.612 RESID 9 (A): CB 19.200 19.200 17.241 1.959 RESID 9 (A): H 7.720 7.720 8.344 -0.624 RESID 10 (L): N 119.000 119.000 119.571 -0.571 RESID 10 (L): HA 2.910 2.910 3.765 -0.855 RESID 10 (L): CA 57.600 57.600 57.695 -0.095 RESID 10 (L): CB 40.000 40.000 40.621 -0.621 RESID 10 (L): H 7.940 7.940 7.299 0.641 RESID 11 (Q): N 119.300 119.300 118.900 0.400 RESID 11 (Q): HA 3.350 3.350 3.942 -0.592 RESID 11 (Q): CA 60.700 60.700 58.867 1.833 RESID 11 (Q): CB 28.000 28.000 28.317 -0.317 RESID 11 (Q): H 7.390 7.390 8.045 -0.655 RESID 12 (K): N 116.200 116.200 119.766 -3.566 RESID 12 (K): HA 3.620 3.620 4.163 -0.543 RESID 12 (K): CA 58.300 58.300 58.660 -0.360 RESID 12 (K): CB 31.800 31.800 31.294 0.506 RESID 12 (K): H 7.470 7.470 7.536 -0.066 RESID 13 (A): N 121.700 121.700 122.328 -0.628 RESID 13 (A): HA 4.170 4.170 4.282 -0.112 RESID 13 (A): CA 55.400 55.400 54.882 0.518 RESID 13 (A): CB 19.600 19.600 18.351 1.249 RESID 13 (A): H 8.560 8.560 7.718 0.842 RESID 14 (T): N 108.700 108.700 116.736 -8.036 RESID 14 (T): HA 3.650 3.650 4.348 -0.698 RESID 14 (T): CA 66.500 66.500 66.560 -0.060 RESID 14 (T): CB 69.300 69.300 68.878 0.422 RESID 14 (T): H 8.210 8.210 8.154 0.056 RESID 15 (V): N 122.600 122.600 121.735 0.865 RESID 15 (V): HA 3.400 3.400 3.722 -0.322 RESID 15 (V): CA 68.400 68.400 66.828 1.572 RESID 15 (V): CB 31.500 31.500 31.564 -0.063 RESID 15 (V): H 7.570 7.570 8.314 -0.744 RESID 16 (E): N 117.400 117.400 120.257 -2.857 RESID 16 (E): HA 4.170 4.170 4.055 0.115 RESID 16 (E): CA 59.700 59.700 59.755 -0.055 RESID 16 (E): CB 29.200 29.200 29.405 -0.205 RESID 16 (E): H 7.560 7.560 8.078 -0.518 RESID 17 (N): N 120.900 120.900 119.381 1.519 RESID 17 (N): HA 4.230 4.230 4.719 -0.489 RESID 17 (N): CA 57.200 57.200 56.505 0.695 RESID 17 (N): CB 37.900 37.900 38.139 -0.239 RESID 17 (N): H 8.150 8.150 7.946 0.204 RESID 18 (L): N 119.500 119.500 119.433 0.067 RESID 18 (L): HA 3.920 3.920 4.161 -0.241 RESID 18 (L): CA 60.100 60.100 58.454 1.646 RESID 18 (L): CB 42.600 42.600 42.024 0.576 RESID 18 (L): H 8.500 8.500 8.243 0.257 RESID 19 (E): N 112.100 112.100 114.089 -1.989 RESID 19 (E): HA 4.600 4.600 4.225 0.375 RESID 19 (E): CA 58.700 58.700 57.679 1.020 RESID 19 (E): CB 30.200 30.200 30.122 0.078 RESID 19 (E): H 8.450 8.450 8.053 0.397 RESID 20 (S): N 110.300 110.300 114.823 -4.523 RESID 20 (S): HA 4.490 4.490 4.519 -0.029 RESID 20 (S): CA 58.600 58.600 58.972 -0.372 RESID 20 (S): H 7.570 7.570 7.952 -0.382 RESID 21 (Y): N 125.300 125.300 124.556 0.744 RESID 21 (Y): HA 4.580 4.580 3.782 0.798 RESID 21 (Y): CA 57.700 57.700 56.765 0.935 RESID 21 (Y): CB 37.400 37.400 38.112 -0.712 RESID 21 (Y): H 7.560 7.560 8.428 -0.868 RESID 22 (Q): N 130.000 130.000 127.281 2.719 RESID 22 (Q): HA 3.850 3.850 3.823 0.027 RESID 22 (Q): CA 60.800 60.800 59.816 0.984 RESID 22 (Q): CB 26.300 26.300 25.597 0.703 RESID 22 (Q): H 8.710 8.710 8.190 0.520 RESID 23 (P): HA 4.010 4.010 4.360 -0.350 RESID 24 (L): N 112.400 112.400 117.553 -5.153 RESID 24 (L): HA 4.210 4.210 4.029 0.181 RESID 24 (L): CA 57.300 57.300 57.174 0.126 RESID 24 (L): CB 43.100 43.100 41.608 1.492 RESID 24 (L): H 6.720 6.720 8.006 -1.286 RESID 25 (M): N 116.900 116.900 115.629 1.271 RESID 25 (M): HA 4.510 4.510 4.147 0.363 RESID 25 (M): CA 55.900 55.900 58.512 -2.612 RESID 25 (M): CB 29.100 29.100 32.616 -3.516 RESID 25 (M): H 7.620 7.620 7.384 0.236 RESID 26 (E): N 116.100 116.100 117.055 -0.955 RESID 26 (E): HA 4.140 4.140 4.242 -0.102 RESID 26 (E): CA 58.400 58.400 57.566 0.834 RESID 26 (E): CB 30.300 30.300 29.980 0.320 RESID 26 (E): H 8.060 8.060 7.557 0.503 RESID 27 (M): N 115.100 115.100 118.127 -3.027 RESID 27 (M): HA 4.450 4.450 4.478 -0.028 RESID 27 (M): CA 57.000 57.000 56.057 0.943 RESID 27 (M): CB 36.500 36.500 34.318 2.182 RESID 27 (M): H 7.920 7.920 7.800 0.120 RESID 28 (V): N 107.100 107.100 116.146 -9.046 RESID 28 (V): HA 4.710 4.710 4.566 0.144 RESID 28 (V): CA 58.600 58.600 59.705 -1.105 RESID 28 (V): CB 36.500 36.500 34.277 2.223 RESID 28 (V): H 7.180 7.180 7.705 -0.525 RESID 29 (N): N 115.300 115.300 123.271 -7.971 RESID 29 (N): HA 4.700 4.700 4.774 -0.074 RESID 29 (N): CA 55.800 55.800 53.816 1.984 RESID 29 (N): CB 40.400 40.400 39.780 0.620 RESID 29 (N): H 8.670 8.670 8.720 -0.050 RESID 30 (Q): N 108.900 108.900 119.307 -10.407 RESID 30 (Q): HA 4.620 4.620 4.582 0.038 RESID 30 (Q): CA 55.600 55.600 54.671 0.929 RESID 30 (Q): CB 30.400 30.400 29.428 0.972 RESID 30 (Q): H 7.190 7.190 8.256 -1.066 RESID 31 (V): N 122.000 122.000 120.764 1.236 RESID 31 (V): HA 4.910 4.910 4.873 0.037 RESID 31 (V): CA 62.600 62.600 61.450 1.150 RESID 31 (V): CB 33.800 33.800 32.416 1.384 RESID 31 (V): H 8.860 8.860 7.908 0.952 RESID 32 (T): N 119.200 119.200 123.556 -4.356 RESID 32 (T): HA 4.900 4.900 4.665 0.235 RESID 32 (T): CA 59.100 59.100 60.168 -1.068 RESID 32 (T): CB 70.100 70.100 70.847 -0.746 RESID 32 (T): H 8.910 8.910 8.871 0.039 RESID 33 (E): H 8.200 8.200 8.864 -0.664 RESID 35 (P): HA 4.120 4.120 4.526 -0.406 RESID 36 (G): N 111.100 111.100 109.322 1.778 RESID 36 (G): CA 44.700 44.700 45.535 -0.835 RESID 36 (G): H 8.570 8.570 8.732 -0.162 RESID 37 (K): HA 3.820 3.820 4.137 -0.317 RESID 37 (K): CA 58.800 58.800 57.651 1.149 RESID 37 (K): CB 32.600 32.600 31.817 0.783 RESID 37 (K): H 7.070 7.070 8.442 -1.372 RESID 38 (D): N 116.100 116.100 116.670 -0.570 RESID 38 (D): HA 4.570 4.570 4.597 -0.027 RESID 38 (D): CA 53.500 53.500 53.557 -0.057 RESID 38 (D): CB 40.800 40.800 40.447 0.353 RESID 38 (D): H 8.250 8.250 8.214 0.036 RESID 39 (D): N 123.300 123.300 121.924 1.376 RESID 39 (D): HA 4.450 4.450 4.775 -0.325 RESID 39 (D): CA 53.500 53.500 52.234 1.266 RESID 39 (D): CB 39.300 39.300 41.400 -2.100 RESID 39 (D): H 7.070 7.070 7.230 -0.160 RESID 40 (P): HA 4.300 4.300 4.247 0.053 RESID 40 (P): CA 62.500 62.500 63.237 -0.737 RESID 40 (P): CB 32.100 32.100 32.210 -0.110 RESID 41 (Y): N 122.700 122.700 121.642 1.058 RESID 41 (Y): HA 4.600 4.600 4.809 -0.209 RESID 41 (Y): CA 55.100 55.100 55.596 -0.497 RESID 41 (Y): CB 37.500 37.500 38.775 -1.275 RESID 41 (Y): H 8.200 8.200 8.398 -0.198 RESID 42 (P): HA 5.600 5.600 4.983 0.617 RESID 42 (P): CA 62.500 62.500 62.689 -0.189 RESID 42 (P): CB 36.100 36.100 33.022 3.078 RESID 43 (Y): N 113.000 113.000 115.812 -2.812 RESID 43 (Y): HA 5.160 5.160 4.785 0.376 RESID 43 (Y): CA 57.700 57.700 56.832 0.868 RESID 43 (Y): CB 40.900 40.900 39.440 1.460 RESID 43 (Y): H 8.640 8.640 8.839 -0.199 RESID 44 (V): N 118.300 118.300 120.677 -2.377 RESID 44 (V): HA 5.500 5.500 4.780 0.720 RESID 44 (V): CA 60.800 60.800 59.865 0.935 RESID 44 (V): CB 35.300 35.300 36.197 -0.896 RESID 44 (V): H 8.210 8.210 8.232 -0.022 RESID 45 (V): N 127.100 127.100 125.152 1.948 RESID 45 (V): HA 5.510 5.510 5.431 0.079 RESID 45 (V): CA 59.700 59.700 59.035 0.665 RESID 45 (V): CB 35.300 35.300 34.520 0.780 RESID 45 (V): H 9.960 9.960 8.597 1.363 RESID 46 (I): N 126.500 126.500 125.730 0.770 RESID 46 (I): HA 3.990 3.990 4.760 -0.770 RESID 46 (I): CA 60.900 60.900 59.827 1.073 RESID 46 (I): CB 38.200 38.200 36.717 1.484 RESID 46 (I): H 8.160 8.160 8.331 -0.171 RESID 47 (G): N 116.200 116.200 114.142 2.058 RESID 47 (G): CA 44.900 44.900 45.654 -0.754 RESID 47 (G): H 8.100 8.100 8.693 -0.593 RESID 48 (D): N 118.000 118.000 119.334 -1.334 RESID 48 (D): HA 4.490 4.490 4.867 -0.377 RESID 48 (D): CA 54.900 54.900 53.141 1.759 RESID 48 (D): CB 42.500 42.500 44.200 -1.700 RESID 48 (D): H 8.150 8.150 8.343 -0.193 RESID 49 (Q): N 118.000 118.000 122.749 -4.749 RESID 49 (Q): HA 4.910 4.910 4.519 0.391 RESID 49 (Q): CA 55.000 55.000 55.411 -0.411 RESID 49 (Q): CB 31.100 31.100 30.655 0.445 RESID 49 (Q): H 8.400 8.400 8.410 -0.010 RESID 50 (S): N 115.900 115.900 121.378 -5.478 RESID 50 (S): CA 58.200 58.200 58.278 -0.077 RESID 50 (S): CB 64.700 64.700 62.114 2.586 RESID 50 (S): H 8.770 8.770 8.754 0.016 RESID 53 (P): HA 4.300 4.300 4.595 -0.295 RESID 54 (F): N 126.200 126.200 125.025 1.175 RESID 54 (F): HA 4.860 4.860 4.731 0.129 RESID 54 (F): CA 53.100 53.100 57.918 -4.818 RESID 54 (F): CB 40.400 40.400 41.952 -1.552 RESID 54 (F): H 8.620 8.620 8.512 0.108 RESID 56 (T): HA 4.910 4.910 4.462 0.448 RESID 57 (K): N 123.900 123.900 125.025 -1.125 RESID 57 (K): HA 4.670 4.670 4.707 -0.037 RESID 57 (K): CA 56.900 56.900 56.608 0.292 RESID 57 (K): CB 31.400 31.400 33.066 -1.666 RESID 57 (K): H 8.760 8.760 8.696 0.064 RESID 58 (S): N 113.900 113.900 117.433 -3.533 RESID 58 (S): HA 4.690 4.690 4.502 0.188 RESID 58 (S): CA 55.000 55.000 57.954 -2.954 RESID 58 (S): CB 63.000 63.000 64.038 -1.038 RESID 58 (S): H 8.400 8.400 8.204 0.196 RESID 63 (N): N 117.100 117.100 118.234 -1.134 RESID 63 (N): HA 5.660 5.660 5.669 -0.009 RESID 63 (N): CA 53.100 53.100 52.737 0.363 RESID 63 (N): CB 41.400 41.400 41.435 -0.035 RESID 63 (N): H 8.260 8.260 8.553 -0.293 RESID 64 (I): N 120.300 120.300 120.287 0.013 RESID 64 (I): HA 4.620 4.620 4.553 0.067 RESID 64 (I): CA 61.300 61.300 60.721 0.579 RESID 64 (I): CB 43.200 43.200 41.119 2.081 RESID 64 (I): H 8.910 8.910 8.719 0.191 RESID 65 (T): N 124.100 124.100 122.667 1.433 RESID 65 (T): HA 5.490 5.490 5.143 0.347 RESID 65 (T): CA 61.900 61.900 60.434 1.466 RESID 65 (T): CB 70.200 70.200 70.041 0.159 RESID 65 (T): H 8.940 8.940 8.321 0.619 RESID 66 (M): N 126.700 126.700 129.045 -2.345 RESID 66 (M): HA 5.050 5.050 4.722 0.328 RESID 66 (M): CA 55.100 55.100 55.088 0.012 RESID 66 (M): CB 38.100 38.100 36.686 1.414 RESID 66 (M): H 9.200 9.200 9.137 0.063 RESID 67 (D): N 123.500 123.500 123.652 -0.152 RESID 67 (D): HA 5.410 5.410 5.069 0.341 RESID 67 (D): CA 53.000 53.000 52.884 0.116 RESID 67 (D): CB 43.500 43.500 45.556 -2.056 RESID 67 (D): H 7.720 7.720 7.994 -0.274 RESID 68 (F): N 116.900 116.900 116.740 0.160 RESID 68 (F): HA 4.830 4.830 5.301 -0.471 RESID 68 (F): CA 57.000 57.000 55.608 1.392 RESID 68 (F): CB 43.000 43.000 41.887 1.113 RESID 68 (F): H 9.130 9.130 8.663 0.467 RESID 69 (H): N 120.400 120.400 119.779 0.621 RESID 69 (H): HA 5.430 5.430 4.881 0.549 RESID 69 (H): CA 55.200 55.200 54.400 0.800 RESID 69 (H): CB 35.100 35.100 31.211 3.889 RESID 69 (H): H 9.350 9.350 9.279 0.071 RESID 70 (V): N 124.900 124.900 122.897 2.003 RESID 70 (V): HA 4.440 4.440 4.312 0.128 RESID 70 (V): CA 62.000 62.000 61.316 0.684 RESID 70 (V): CB 34.300 34.300 33.946 0.354 RESID 70 (V): H 9.610 9.610 8.339 1.271 RESID 71 (W): N 129.500 129.500 126.643 2.857 RESID 71 (W): HA 4.940 4.940 5.227 -0.287 RESID 71 (W): CA 55.800 55.800 55.655 0.145 RESID 71 (W): CB 31.000 31.000 32.357 -1.357 RESID 71 (W): H 8.790 8.790 8.913 -0.123 RESID 72 (G): CA 44.400 44.400 44.183 0.217 RESID 73 (G): N 105.500 105.500 109.733 -4.233 RESID 73 (G): CA 44.800 44.800 43.783 1.017 RESID 73 (G): H 8.710 8.710 8.279 0.431 RESID 74 (T): N 114.200 114.200 112.569 1.631 RESID 74 (T): HA 4.460 4.460 4.052 0.408 RESID 74 (T): CA 62.700 62.700 64.993 -2.293 RESID 74 (T): CB 70.000 70.000 67.973 2.027 RESID 74 (T): H 9.010 9.010 8.651 0.359 RESID 75 (T): N 110.800 110.800 111.376 -0.576 RESID 75 (T): CA 59.100 59.100 59.767 -0.667 RESID 75 (T): H 7.960 7.960 7.761 0.199 RESID 76 (R): CA 60.300 60.300 59.327 0.973 RESID 76 (R): CB 29.600 29.600 29.618 -0.018 RESID 77 (A): N 120.500 120.500 121.294 -0.794 RESID 77 (A): HA 4.020 4.020 4.166 -0.146 RESID 77 (A): CA 55.400 55.400 54.499 0.901 RESID 77 (A): CB 18.700 18.700 18.368 0.332 RESID 77 (A): H 8.290 8.290 8.138 0.152 RESID 78 (E): N 118.800 118.800 119.702 -0.902 RESID 78 (E): HA 4.040 4.040 4.094 -0.054 RESID 78 (E): CA 59.700 59.700 59.017 0.683 RESID 78 (E): CB 30.500 30.500 29.619 0.881 RESID 78 (E): H 7.930 7.930 8.220 -0.290 RESID 79 (A): N 119.700 119.700 122.118 -2.418 RESID 79 (A): HA 3.880 3.880 4.015 -0.135 RESID 79 (A): CA 55.500 55.500 55.526 -0.026 RESID 79 (A): CB 18.400 18.400 18.305 0.095 RESID 79 (A): H 7.470 7.470 7.596 -0.126 RESID 80 (Q): N 120.700 120.700 119.162 1.538 RESID 80 (Q): HA 3.830 3.830 4.020 -0.190 RESID 80 (Q): CA 59.200 59.200 58.884 0.316 RESID 80 (Q): CB 28.700 28.700 28.784 -0.084 RESID 80 (Q): H 8.690 8.690 7.861 0.829 RESID 81 (D): N 123.100 123.100 120.823 2.277 RESID 81 (D): HA 4.370 4.370 4.416 -0.046 RESID 81 (D): CA 58.500 58.500 57.488 1.012 RESID 81 (D): CB 40.300 40.300 40.471 -0.171 RESID 81 (D): H 8.480 8.480 8.292 0.188 RESID 82 (I): N 119.300 119.300 116.449 2.851 RESID 82 (I): HA 3.540 3.540 3.729 -0.189 RESID 82 (I): CA 66.700 66.700 65.010 1.690 RESID 82 (I): CB 38.500 38.500 37.462 1.038 RESID 82 (I): H 8.340 8.340 7.845 0.495 RESID 83 (S): N 114.800 114.800 117.727 -2.927 RESID 83 (S): HA 4.560 4.560 4.084 0.476 RESID 83 (S): CA 63.500 63.500 61.652 1.848 RESID 83 (S): H 7.880 7.880 7.994 -0.114 RESID 84 (S): N 117.400 117.400 118.756 -1.356 RESID 84 (S): HA 4.400 4.400 4.287 0.113 RESID 84 (S): CA 58.100 58.100 61.244 -3.144 RESID 84 (S): H 8.320 8.320 8.460 -0.140 RESID 85 (R): N 121.100 121.100 121.672 -0.572 RESID 85 (R): HA 4.090 4.090 4.371 -0.281 RESID 85 (R): CA 58.700 58.700 57.906 0.794 RESID 85 (R): H 7.780 7.780 8.694 -0.914 RESID 86 (V): N 121.200 121.200 120.949 0.251 RESID 86 (V): HA 3.360 3.360 3.659 -0.299 RESID 86 (V): CA 67.500 67.500 66.004 1.496 RESID 86 (V): CB 31.000 31.000 31.153 -0.153 RESID 86 (V): H 8.190 8.190 8.163 0.027 RESID 87 (L): N 117.500 117.500 119.778 -2.278 RESID 87 (L): HA 3.690 3.690 3.938 -0.248 RESID 87 (L): CA 58.300 58.300 58.226 0.074 RESID 87 (L): CB 41.300 41.300 40.962 0.338 RESID 87 (L): H 7.330 7.330 8.054 -0.724 RESID 88 (E): N 118.500 118.500 119.540 -1.040 RESID 88 (E): HA 3.620 3.620 3.882 -0.262 RESID 88 (E): CA 59.100 59.100 58.909 0.191 RESID 88 (E): CB 30.600 30.600 29.027 1.573 RESID 88 (E): H 7.810 7.810 7.827 -0.017 RESID 89 (A): N 121.800 121.800 120.920 0.880 RESID 89 (A): HA 3.060 3.060 4.042 -0.982 RESID 89 (A): CA 54.400 54.400 54.925 -0.525 RESID 89 (A): CB 20.200 20.200 18.711 1.489 RESID 89 (A): H 7.820 7.820 7.483 0.337 RESID 90 (L): N 113.600 113.600 116.484 -2.884 RESID 90 (L): HA 4.020 4.020 4.115 -0.095 RESID 90 (L): CA 57.200 57.200 57.569 -0.369 RESID 90 (L): CB 43.700 43.700 42.211 1.490 RESID 90 (L): H 7.570 7.570 8.058 -0.488 RESID 91 (T): N 102.400 102.400 107.887 -5.487 RESID 91 (T): HA 4.510 4.510 4.426 0.084 RESID 91 (T): CA 61.500 61.500 62.492 -0.992 RESID 91 (T): CB 71.300 71.300 68.856 2.444 RESID 91 (T): H 7.280 7.280 7.527 -0.247 RESID 92 (Y): N 123.600 123.600 123.841 -0.241 RESID 92 (Y): HA 4.330 4.330 4.309 0.021 RESID 92 (Y): CA 59.700 59.700 59.985 -0.285 RESID 92 (Y): CB 37.600 37.600 39.534 -1.934 RESID 92 (Y): H 7.900 7.900 7.874 0.026 RESID 93 (K): N 117.500 117.500 118.679 -1.179 RESID 93 (K): HA 4.550 4.550 4.420 0.130 RESID 93 (K): CA 53.700 53.700 52.628 1.072 RESID 93 (K): CB 33.500 33.500 32.883 0.617 RESID 93 (K): H 7.000 7.000 7.385 -0.385 RESID 94 (P): HA 4.370 4.370 4.492 -0.122 RESID 94 (P): CA 63.600 63.600 62.535 1.065 RESID 94 (P): CB 32.700 32.700 32.280 0.420 RESID 95 (L): N 125.400 125.400 125.924 -0.524 RESID 95 (L): HA 4.620 4.620 4.405 0.215 RESID 95 (L): CA 53.800 53.800 54.384 -0.584 RESID 95 (L): CB 43.600 43.600 40.228 3.372 RESID 95 (L): H 8.380 8.380 8.632 -0.252 RESID 96 (M): N 123.100 123.100 123.187 -0.087 RESID 96 (M): HA 5.480 5.480 5.202 0.278 RESID 96 (M): CA 55.200 55.200 54.663 0.536 RESID 96 (M): CB 37.200 37.200 36.786 0.414 RESID 96 (M): H 8.480 8.480 8.328 0.152 RESID 97 (F): N 122.900 122.900 125.322 -2.422 RESID 97 (F): HA 4.390 4.390 4.893 -0.503 RESID 97 (F): CA 60.300 60.300 57.677 2.623 RESID 97 (F): CB 43.100 43.100 41.616 1.484 RESID 97 (F): H 8.640 8.640 9.180 -0.540 RESID 98 (E): N 125.300 125.300 125.547 -0.247 RESID 98 (E): HA 3.430 3.430 3.477 -0.047 RESID 98 (E): CA 58.200 58.200 56.539 1.661 RESID 98 (E): CB 28.400 28.400 26.916 1.484 RESID 98 (E): H 8.640 8.640 8.889 -0.249 RESID 99 (G): N 107.100 107.100 101.119 5.981 RESID 99 (G): CA 45.700 45.700 44.967 0.733 RESID 99 (G): H 8.250 8.250 7.994 0.256 RESID 100 (F): N 120.200 120.200 122.850 -2.650 RESID 100 (F): HA 4.730 4.730 4.739 -0.009 RESID 100 (F): CA 57.900 57.900 54.674 3.226 RESID 100 (F): CB 43.000 43.000 39.325 3.675 RESID 100 (F): H 8.310 8.310 7.687 0.623 RESID 101 (T): N 116.100 116.100 115.179 0.921 RESID 101 (T): HA 4.970 4.970 4.820 0.150 RESID 101 (T): CA 61.900 61.900 60.674 1.226 RESID 101 (T): CB 71.400 71.400 70.095 1.305 RESID 101 (T): H 8.250 8.250 8.480 -0.230 RESID 102 (F): N 123.200 123.200 121.196 2.004 RESID 102 (F): HA 5.610 5.610 4.991 0.619 RESID 102 (F): CA 55.600 55.600 56.436 -0.836 RESID 102 (F): CB 42.600 42.600 42.133 0.467 RESID 102 (F): H 8.840 8.840 7.910 0.930 RESID 103 (V): N 120.000 120.000 123.280 -3.280 RESID 103 (V): HA 4.500 4.500 4.462 0.038 RESID 103 (V): CA 61.200 61.200 61.028 0.172 RESID 103 (V): CB 35.200 35.200 33.094 2.106 RESID 103 (V): H 8.460 8.460 9.314 -0.854 RESID 104 (A): N 130.400 130.400 131.244 -0.844 RESID 104 (A): HA 3.840 3.840 4.571 -0.731 RESID 104 (A): CA 52.400 52.400 51.359 1.041 RESID 104 (A): CB 17.800 17.800 19.867 -2.067 RESID 104 (A): H 9.210 9.210 8.800 0.410 RESID 105 (K): N 127.100 127.100 124.604 2.496 RESID 105 (K): HA 4.230 4.230 4.497 -0.267 RESID 105 (K): CA 56.200 56.200 55.387 0.813 RESID 105 (K): H 8.670 8.670 8.572 0.098 RESID 112 (V): HA 4.500 4.500 4.233 0.267 RESID 112 (V): CA 62.200 62.200 61.961 0.239 RESID 112 (V): CB 33.500 33.500 32.305 1.195 RESID 113 (I): N 125.200 125.200 128.168 -2.968 RESID 113 (I): HA 4.520 4.520 4.470 0.050 RESID 113 (I): CA 59.900 59.900 60.671 -0.771 RESID 113 (I): CB 41.700 41.700 40.751 0.949 RESID 113 (I): H 8.760 8.760 8.512 0.248 RESID 114 (T): N 119.000 119.000 119.720 -0.720 RESID 114 (T): HA 4.560 4.560 4.492 0.068 RESID 114 (T): CA 62.300 62.300 61.309 0.990 RESID 114 (T): CB 69.400 69.400 69.572 -0.172 RESID 114 (T): H 8.380 8.380 8.461 -0.081 RESID 115 (D): N 126.200 126.200 126.291 -0.091 RESID 115 (D): HA 4.650 4.650 4.852 -0.202 RESID 115 (D): CA 54.500 54.500 53.670 0.830 RESID 115 (D): CB 43.300 43.300 42.962 0.339 RESID 115 (D): H 8.920 8.920 8.715 0.205 RESID 116 (T): HA 3.990 3.990 4.190 -0.200 RESID 116 (T): CA 64.800 64.800 64.552 0.248 RESID 116 (T): CB 69.200 69.200 69.089 0.111 RESID 117 (D): N 120.500 120.500 120.442 0.058 RESID 117 (D): CA 54.800 54.800 53.670 1.130 RESID 117 (D): CB 39.700 39.700 40.899 -1.199 RESID 117 (D): H 8.360 8.360 7.955 0.405 RESID 118 (G): N 108.600 108.600 108.334 0.266 RESID 118 (G): CA 45.800 45.800 45.239 0.561 RESID 118 (G): H 8.310 8.310 7.753 0.557 RESID 119 (V): N 118.600 118.600 119.297 -0.697 RESID 119 (V): HA 4.200 4.200 4.240 -0.040 RESID 119 (V): CA 63.200 63.200 60.753 2.447 RESID 119 (V): CB 36.000 36.000 33.093 2.907 RESID 119 (V): H 8.500 8.500 7.599 0.901 RESID 120 (T): N 123.300 123.300 117.372 5.928 RESID 120 (T): HA 4.030 4.030 4.444 -0.414 RESID 120 (T): CA 64.800 64.800 61.533 3.267 RESID 120 (T): CB 68.400 68.400 70.405 -2.005 RESID 120 (T): H 9.700 9.700 7.931 1.769 RESID 121 (K): N 125.500 125.500 123.060 2.440 RESID 121 (K): HA 4.550 4.550 4.367 0.183 RESID 121 (K): CA 54.300 54.300 55.248 -0.948 RESID 121 (K): H 8.650 8.650 8.523 0.127 RESID 122 (H): N 121.400 121.400 121.089 0.311 RESID 122 (H): HA 5.080 5.080 4.872 0.208 RESID 122 (H): CA 51.600 51.600 55.464 -3.864 RESID 122 (H): CB 31.600 31.600 30.490 1.110 RESID 122 (H): H 8.580 8.580 8.166 0.414 RESID 123 (G): N 114.000 114.000 109.567 4.433 RESID 123 (G): CA 44.200 44.200 44.671 -0.471 RESID 123 (G): H 10.010 10.010 8.539 1.471 RESID 124 (I): N 124.000 124.000 120.724 3.276 RESID 124 (I): HA 4.480 4.480 5.052 -0.572 RESID 124 (I): CA 60.700 60.700 58.751 1.949 RESID 124 (I): CB 41.100 41.100 40.952 0.148 RESID 124 (I): H 8.740 8.740 8.329 0.411 RESID 125 (I): N 126.200 126.200 129.450 -3.250 RESID 125 (I): HA 4.780 4.780 4.590 0.190 RESID 125 (I): CA 60.100 60.100 60.078 0.022 RESID 125 (I): CB 41.800 41.800 42.003 -0.203 RESID 125 (I): H 8.640 8.640 8.951 -0.311 RESID 126 (K): N 126.300 126.300 128.730 -2.430 RESID 126 (K): HA 5.410 5.410 4.763 0.647 RESID 126 (K): CA 55.600 55.600 54.815 0.785 RESID 126 (K): CB 36.100 36.100 34.675 1.425 RESID 126 (K): H 8.990 8.990 8.160 0.830 RESID 127 (V): N 126.300 126.300 122.226 4.074 RESID 127 (V): HA 4.560 4.560 4.385 0.175 RESID 127 (V): CA 61.100 61.100 59.385 1.715 RESID 127 (V): CB 36.000 36.000 35.389 0.611 RESID 127 (V): H 8.880 8.880 8.751 0.129 RESID 128 (R): N 126.600 126.600 126.610 -0.010 RESID 128 (R): HA 4.960 4.960 5.175 -0.215 RESID 128 (R): CA 55.600 55.600 54.060 1.540 RESID 128 (R): CB 32.600 32.600 34.069 -1.469 RESID 128 (R): H 8.720 8.720 7.781 0.939 RESID 129 (F): N 125.700 125.700 122.913 2.787 RESID 129 (F): HA 5.610 5.610 5.711 -0.101 RESID 129 (F): CA 56.600 56.600 55.759 0.841 RESID 129 (F): CB 42.400 42.400 43.019 -0.619 RESID 129 (F): H 9.720 9.720 9.352 0.368 RESID 130 (T): N 114.700 114.700 114.858 -0.158 RESID 130 (T): HA 5.070 5.070 5.059 0.011 RESID 130 (T): CA 61.800 61.800 60.268 1.532 RESID 130 (T): CB 71.100 71.100 70.718 0.382 RESID 130 (T): H 9.100 9.100 9.264 -0.164 RESID 131 (I): N 123.000 123.000 120.383 2.617 RESID 131 (I): CA 61.400 61.400 61.138 0.262 RESID 131 (I): H 8.400 8.400 7.932 0.468 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.868 -1.951 ----- RESID 6 (A): 1.938 -1.067 ----- -0.578 0.541 -0.476 RESID 7 (S): -1.853 -0.330 ----- 0.911 ----- 0.113 RESID 8 (R): 1.623 -0.128 ----- 0.909 -0.129 -0.194 RESID 9 (A): -1.029 0.193 ----- 0.612 1.959 -0.624 RESID 10 (L): -0.571 -0.855 ----- -0.095 -0.621 0.641 RESID 11 (Q): 0.400 -0.592 ----- 1.833 -0.317 -0.655 RESID 12 (K): -3.566 -0.543 ----- -0.360 0.506 -0.066 RESID 13 (A): -0.628 -0.112 ----- 0.518 1.249 0.842 RESID 14 (T): -8.036 -0.698 ----- -0.060 0.422 0.056 RESID 15 (V): 0.865 -0.322 ----- 1.572 -0.063 -0.744 RESID 16 (E): -2.857 0.115 ----- -0.055 -0.205 -0.518 RESID 17 (N): 1.519 -0.489 ----- 0.695 -0.239 0.204 RESID 18 (L): 0.067 -0.241 ----- 1.646 0.576 0.257 RESID 19 (E): -1.989 0.375 ----- 1.020 0.078 0.397 RESID 20 (S): -4.523 -0.029 ----- -0.372 ----- -0.382 RESID 21 (Y): 0.744 0.798 ----- 0.935 -0.712 -0.868 RESID 22 (Q): 2.719 0.027 ----- 0.984 0.703 0.520 RESID 23 (P): ----- -0.350 ----- ----- ----- ----- RESID 24 (L): -5.153 0.181 ----- 0.126 1.492 -1.286 RESID 25 (M): 1.271 0.363 ----- -2.612 -3.516 0.236 RESID 26 (E): -0.955 -0.102 ----- 0.834 0.320 0.503 RESID 27 (M): -3.027 -0.028 ----- 0.943 2.182 0.120 RESID 28 (V): -9.046 0.144 ----- -1.105 2.223 -0.525 RESID 29 (N): -7.971 -0.074 ----- 1.984 0.620 -0.050 RESID 30 (Q): -10.407 0.038 ----- 0.929 0.972 -1.066 RESID 31 (V): 1.236 0.037 ----- 1.150 1.384 0.952 RESID 32 (T): -4.356 0.235 ----- -1.068 -0.746 0.039 RESID 33 (E): ----- ----- ----- ----- ----- -0.664 RESID 35 (P): ----- -0.406 ----- ----- ----- ----- RESID 36 (G): 1.778 ----- ----- -0.835 ----- -0.162 RESID 37 (K): ----- -0.317 ----- 1.149 0.783 -1.372 RESID 38 (D): -0.570 -0.027 ----- -0.057 0.353 0.036 RESID 39 (D): 1.376 -0.325 ----- 1.266 -2.100 -0.160 RESID 40 (P): ----- 0.053 ----- -0.737 -0.110 ----- RESID 41 (Y): 1.058 -0.209 ----- -0.497 -1.275 -0.198 RESID 42 (P): ----- 0.617 ----- -0.189 3.078 ----- RESID 43 (Y): -2.812 0.376 ----- 0.868 1.460 -0.199 RESID 44 (V): -2.377 0.720 ----- 0.935 -0.896 -0.022 RESID 45 (V): 1.948 0.079 ----- 0.665 0.780 1.363 RESID 46 (I): 0.770 -0.770 ----- 1.073 1.484 -0.171 RESID 47 (G): 2.058 ----- ----- -0.754 ----- -0.593 RESID 48 (D): -1.334 -0.377 ----- 1.759 -1.700 -0.193 RESID 49 (Q): -4.749 0.391 ----- -0.411 0.445 -0.010 RESID 50 (S): -5.478 ----- ----- -0.077 2.586 0.016 RESID 53 (P): ----- -0.295 ----- ----- ----- ----- RESID 54 (F): 1.175 0.129 ----- -4.818 -1.552 0.108 RESID 56 (T): ----- 0.448 ----- ----- ----- ----- RESID 57 (K): -1.125 -0.037 ----- 0.292 -1.666 0.064 RESID 58 (S): -3.533 0.188 ----- -2.954 -1.038 0.196 RESID 63 (N): -1.134 -0.009 ----- 0.363 -0.035 -0.293 RESID 64 (I): 0.013 0.067 ----- 0.579 2.081 0.191 RESID 65 (T): 1.433 0.347 ----- 1.466 0.159 0.619 RESID 66 (M): -2.345 0.328 ----- 0.012 1.414 0.063 RESID 67 (D): -0.152 0.341 ----- 0.116 -2.056 -0.274 RESID 68 (F): 0.160 -0.471 ----- 1.392 1.113 0.467 RESID 69 (H): 0.621 0.549 ----- 0.800 3.889 0.071 RESID 70 (V): 2.003 0.128 ----- 0.684 0.354 1.271 RESID 71 (W): 2.857 -0.287 ----- 0.145 -1.357 -0.123 RESID 72 (G): ----- ----- ----- 0.217 ----- ----- RESID 73 (G): -4.233 ----- ----- 1.017 ----- 0.431 RESID 74 (T): 1.631 0.408 ----- -2.293 2.027 0.359 RESID 75 (T): -0.576 ----- ----- -0.667 ----- 0.199 RESID 76 (R): ----- ----- ----- 0.973 -0.018 ----- RESID 77 (A): -0.794 -0.146 ----- 0.901 0.332 0.152 RESID 78 (E): -0.902 -0.054 ----- 0.683 0.881 -0.290 RESID 79 (A): -2.418 -0.135 ----- -0.026 0.095 -0.126 RESID 80 (Q): 1.538 -0.190 ----- 0.316 -0.084 0.829 RESID 81 (D): 2.277 -0.046 ----- 1.012 -0.171 0.188 RESID 82 (I): 2.851 -0.189 ----- 1.690 1.038 0.495 RESID 83 (S): -2.927 0.476 ----- 1.848 ----- -0.114 RESID 84 (S): -1.356 0.113 ----- -3.144 ----- -0.140 RESID 85 (R): -0.572 -0.281 ----- 0.794 ----- -0.914 RESID 86 (V): 0.251 -0.299 ----- 1.496 -0.153 0.027 RESID 87 (L): -2.278 -0.248 ----- 0.074 0.338 -0.724 RESID 88 (E): -1.040 -0.262 ----- 0.191 1.573 -0.017 RESID 89 (A): 0.880 -0.982 ----- -0.525 1.489 0.337 RESID 90 (L): -2.884 -0.095 ----- -0.369 1.490 -0.488 RESID 91 (T): -5.487 0.084 ----- -0.992 2.444 -0.247 RESID 92 (Y): -0.241 0.021 ----- -0.285 -1.934 0.026 RESID 93 (K): -1.179 0.130 ----- 1.072 0.617 -0.385 RESID 94 (P): ----- -0.122 ----- 1.065 0.420 ----- RESID 95 (L): -0.524 0.215 ----- -0.584 3.372 -0.252 RESID 96 (M): -0.087 0.278 ----- 0.536 0.414 0.152 RESID 97 (F): -2.422 -0.503 ----- 2.623 1.484 -0.540 RESID 98 (E): -0.247 -0.047 ----- 1.661 1.484 -0.249 RESID 99 (G): 5.981 ----- ----- 0.733 ----- 0.256 RESID 100 (F): -2.650 -0.009 ----- 3.226 3.675 0.623 RESID 101 (T): 0.921 0.150 ----- 1.226 1.305 -0.230 RESID 102 (F): 2.004 0.619 ----- -0.836 0.467 0.930 RESID 103 (V): -3.280 0.038 ----- 0.172 2.106 -0.854 RESID 104 (A): -0.844 -0.731 ----- 1.041 -2.067 0.410 RESID 105 (K): 2.496 -0.267 ----- 0.813 ----- 0.098 RESID 112 (V): ----- 0.267 ----- 0.239 1.195 ----- RESID 113 (I): -2.968 0.050 ----- -0.771 0.949 0.248 RESID 114 (T): -0.720 0.068 ----- 0.990 -0.172 -0.081 RESID 115 (D): -0.091 -0.202 ----- 0.830 0.339 0.205 RESID 116 (T): ----- -0.200 ----- 0.248 0.111 ----- RESID 117 (D): 0.058 ----- ----- 1.130 -1.199 0.405 RESID 118 (G): 0.266 ----- ----- 0.561 ----- 0.557 RESID 119 (V): -0.697 -0.040 ----- 2.447 2.907 0.901 RESID 120 (T): 5.928 -0.414 ----- 3.267 -2.005 1.769 RESID 121 (K): 2.440 0.183 ----- -0.948 ----- 0.127 RESID 122 (H): 0.311 0.208 ----- -3.864 1.110 0.414 RESID 123 (G): 4.433 ----- ----- -0.471 ----- 1.471 RESID 124 (I): 3.276 -0.572 ----- 1.949 0.148 0.411 RESID 125 (I): -3.250 0.190 ----- 0.022 -0.203 -0.311 RESID 126 (K): -2.430 0.647 ----- 0.785 1.425 0.830 RESID 127 (V): 4.074 0.175 ----- 1.715 0.611 0.129 RESID 128 (R): -0.010 -0.215 ----- 1.540 -1.469 0.939 RESID 129 (F): 2.787 -0.101 ----- 0.841 -0.619 0.368 RESID 130 (T): -0.158 0.011 ----- 1.532 0.382 -0.164 RESID 131 (I): 2.617 ----- ----- 0.262 ----- 0.468 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 99 Average Difference: 0.628 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 114 Average Difference: 0.034 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 108 Average Difference: -0.392 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 93 Average Difference: -0.412 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 101 Average Difference: -0.060 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.893 -0.653 RESID 3 (W): CB 29.900 29.900 29.681 0.219 RESID 5 (L): CA 57.800 57.800 57.537 0.263 RESID 5 (L): CB 39.700 39.700 42.168 -2.468 RESID 6 (A): N 122.500 122.500 120.732 1.768 RESID 6 (A): HA 2.980 2.980 3.931 -0.951 RESID 6 (A): CA 54.700 54.700 54.933 -0.233 RESID 6 (A): CB 18.800 18.800 17.346 1.454 RESID 6 (A): H 8.150 8.150 8.468 -0.318 RESID 7 (S): N 112.300 112.300 113.370 -1.070 RESID 7 (S): HA 3.660 3.660 4.064 -0.404 RESID 7 (S): CA 62.300 62.300 61.593 0.707 RESID 7 (S): H 7.910 7.910 8.166 -0.256 RESID 8 (R): N 122.300 122.300 120.013 2.287 RESID 8 (R): HA 3.950 3.950 4.097 -0.147 RESID 8 (R): CA 58.600 58.600 57.536 1.064 RESID 8 (R): CB 29.800 29.800 30.171 -0.371 RESID 8 (R): H 7.390 7.390 7.376 0.014 RESID 9 (A): N 121.500 121.500 123.002 -1.502 RESID 9 (A): HA 3.870 3.870 3.755 0.115 RESID 9 (A): CA 55.000 55.000 54.288 0.712 RESID 9 (A): CB 19.200 19.200 16.811 2.389 RESID 9 (A): H 7.720 7.720 7.917 -0.197 RESID 10 (L): N 119.000 119.000 119.992 -0.992 RESID 10 (L): HA 2.910 2.910 3.822 -0.912 RESID 10 (L): CA 57.600 57.600 57.679 -0.079 RESID 10 (L): CB 40.000 40.000 40.503 -0.503 RESID 10 (L): H 7.940 7.940 7.402 0.538 RESID 11 (Q): N 119.300 119.300 118.728 0.572 RESID 11 (Q): HA 3.350 3.350 3.847 -0.497 RESID 11 (Q): CA 60.700 60.700 58.894 1.806 RESID 11 (Q): CB 28.000 28.000 28.205 -0.205 RESID 11 (Q): H 7.390 7.390 8.203 -0.813 RESID 12 (K): N 116.200 116.200 119.941 -3.741 RESID 12 (K): HA 3.620 3.620 4.082 -0.462 RESID 12 (K): CA 58.300 58.300 59.100 -0.800 RESID 12 (K): CB 31.800 31.800 32.169 -0.369 RESID 12 (K): H 7.470 7.470 7.429 0.041 RESID 13 (A): N 121.700 121.700 121.264 0.436 RESID 13 (A): HA 4.170 4.170 4.295 -0.125 RESID 13 (A): CA 55.400 55.400 55.006 0.394 RESID 13 (A): CB 19.600 19.600 18.462 1.137 RESID 13 (A): H 8.560 8.560 7.873 0.687 RESID 14 (T): N 108.700 108.700 116.517 -7.817 RESID 14 (T): HA 3.650 3.650 4.090 -0.440 RESID 14 (T): CA 66.500 66.500 67.399 -0.899 RESID 14 (T): CB 69.300 69.300 68.559 0.741 RESID 14 (T): H 8.210 8.210 8.054 0.156 RESID 15 (V): N 122.600 122.600 121.301 1.299 RESID 15 (V): HA 3.400 3.400 3.818 -0.418 RESID 15 (V): CA 68.400 68.400 66.668 1.732 RESID 15 (V): CB 31.500 31.500 31.346 0.154 RESID 15 (V): H 7.570 7.570 8.478 -0.908 RESID 16 (E): N 117.400 117.400 120.268 -2.868 RESID 16 (E): HA 4.170 4.170 4.076 0.094 RESID 16 (E): CA 59.700 59.700 59.689 0.011 RESID 16 (E): CB 29.200 29.200 29.444 -0.244 RESID 16 (E): H 7.560 7.560 8.060 -0.500 RESID 17 (N): N 120.900 120.900 119.042 1.858 RESID 17 (N): HA 4.230 4.230 4.759 -0.529 RESID 17 (N): CA 57.200 57.200 56.685 0.515 RESID 17 (N): CB 37.900 37.900 38.646 -0.746 RESID 17 (N): H 8.150 8.150 7.931 0.219 RESID 18 (L): N 119.500 119.500 117.859 1.641 RESID 18 (L): HA 3.920 3.920 4.136 -0.216 RESID 18 (L): CA 60.100 60.100 57.681 2.419 RESID 18 (L): CB 42.600 42.600 41.869 0.731 RESID 18 (L): H 8.500 8.500 8.248 0.252 RESID 19 (E): N 112.100 112.100 114.570 -2.470 RESID 19 (E): HA 4.600 4.600 4.229 0.371 RESID 19 (E): CA 58.700 58.700 57.663 1.037 RESID 19 (E): CB 30.200 30.200 30.201 -0.001 RESID 19 (E): H 8.450 8.450 8.109 0.341 RESID 20 (S): N 110.300 110.300 114.815 -4.515 RESID 20 (S): HA 4.490 4.490 4.487 0.003 RESID 20 (S): CA 58.600 58.600 59.797 -1.197 RESID 20 (S): H 7.570 7.570 7.998 -0.428 RESID 21 (Y): N 125.300 125.300 124.883 0.417 RESID 21 (Y): HA 4.580 4.580 3.880 0.700 RESID 21 (Y): CA 57.700 57.700 56.227 1.474 RESID 21 (Y): CB 37.400 37.400 37.441 -0.041 RESID 21 (Y): H 7.560 7.560 8.443 -0.883 RESID 22 (Q): N 130.000 130.000 127.185 2.815 RESID 22 (Q): HA 3.850 3.850 3.787 0.063 RESID 22 (Q): CA 60.800 60.800 59.734 1.066 RESID 22 (Q): CB 26.300 26.300 25.869 0.431 RESID 22 (Q): H 8.710 8.710 7.928 0.782 RESID 23 (P): HA 4.010 4.010 4.142 -0.132 RESID 24 (L): N 112.400 112.400 116.832 -4.432 RESID 24 (L): HA 4.210 4.210 4.163 0.047 RESID 24 (L): CA 57.300 57.300 56.925 0.375 RESID 24 (L): CB 43.100 43.100 42.012 1.088 RESID 24 (L): H 6.720 6.720 8.025 -1.305 RESID 25 (M): N 116.900 116.900 115.844 1.056 RESID 25 (M): HA 4.510 4.510 4.170 0.340 RESID 25 (M): CA 55.900 55.900 58.544 -2.644 RESID 25 (M): CB 29.100 29.100 32.753 -3.653 RESID 25 (M): H 7.620 7.620 7.399 0.221 RESID 26 (E): N 116.100 116.100 114.263 1.837 RESID 26 (E): HA 4.140 4.140 4.346 -0.206 RESID 26 (E): CA 58.400 58.400 56.790 1.610 RESID 26 (E): CB 30.300 30.300 29.760 0.540 RESID 26 (E): H 8.060 8.060 8.072 -0.012 RESID 27 (M): N 115.100 115.100 118.166 -3.066 RESID 27 (M): HA 4.450 4.450 4.548 -0.098 RESID 27 (M): CA 57.000 57.000 55.617 1.383 RESID 27 (M): CB 36.500 36.500 35.241 1.259 RESID 27 (M): H 7.920 7.920 7.528 0.392 RESID 28 (V): N 107.100 107.100 118.126 -11.026 RESID 28 (V): HA 4.710 4.710 4.398 0.312 RESID 28 (V): CA 58.600 58.600 60.595 -1.995 RESID 28 (V): CB 36.500 36.500 34.031 2.469 RESID 28 (V): H 7.180 7.180 8.078 -0.898 RESID 29 (N): N 115.300 115.300 123.835 -8.535 RESID 29 (N): HA 4.700 4.700 4.761 -0.061 RESID 29 (N): CA 55.800 55.800 53.858 1.942 RESID 29 (N): CB 40.400 40.400 39.739 0.661 RESID 29 (N): H 8.670 8.670 9.061 -0.391 RESID 30 (Q): N 108.900 108.900 119.508 -10.608 RESID 30 (Q): HA 4.620 4.620 4.538 0.082 RESID 30 (Q): CA 55.600 55.600 55.241 0.359 RESID 30 (Q): CB 30.400 30.400 29.908 0.492 RESID 30 (Q): H 7.190 7.190 8.126 -0.936 RESID 31 (V): N 122.000 122.000 120.904 1.096 RESID 31 (V): HA 4.910 4.910 5.172 -0.262 RESID 31 (V): CA 62.600 62.600 61.545 1.054 RESID 31 (V): CB 33.800 33.800 31.593 2.207 RESID 31 (V): H 8.860 8.860 7.900 0.960 RESID 32 (T): N 119.200 119.200 123.903 -4.703 RESID 32 (T): HA 4.900 4.900 4.644 0.256 RESID 32 (T): CA 59.100 59.100 60.613 -1.513 RESID 32 (T): CB 70.100 70.100 70.886 -0.786 RESID 32 (T): H 8.910 8.910 8.743 0.167 RESID 33 (E): H 8.200 8.200 8.682 -0.482 RESID 35 (P): HA 4.120 4.120 4.470 -0.350 RESID 36 (G): N 111.100 111.100 108.004 3.096 RESID 36 (G): CA 44.700 44.700 45.305 -0.605 RESID 36 (G): H 8.570 8.570 8.601 -0.031 RESID 37 (K): HA 3.820 3.820 4.075 -0.255 RESID 37 (K): CA 58.800 58.800 58.460 0.340 RESID 37 (K): CB 32.600 32.600 31.826 0.774 RESID 37 (K): H 7.070 7.070 8.550 -1.480 RESID 38 (D): N 116.100 116.100 118.353 -2.253 RESID 38 (D): HA 4.570 4.570 4.677 -0.107 RESID 38 (D): CA 53.500 53.500 53.116 0.384 RESID 38 (D): CB 40.800 40.800 40.933 -0.133 RESID 38 (D): H 8.250 8.250 8.239 0.011 RESID 39 (D): N 123.300 123.300 120.766 2.534 RESID 39 (D): HA 4.450 4.450 4.751 -0.301 RESID 39 (D): CA 53.500 53.500 52.066 1.433 RESID 39 (D): CB 39.300 39.300 41.500 -2.200 RESID 39 (D): H 7.070 7.070 7.259 -0.189 RESID 40 (P): HA 4.300 4.300 4.469 -0.169 RESID 40 (P): CA 62.500 62.500 62.969 -0.469 RESID 40 (P): CB 32.100 32.100 32.322 -0.222 RESID 41 (Y): N 122.700 122.700 121.719 0.981 RESID 41 (Y): HA 4.600 4.600 4.880 -0.280 RESID 41 (Y): CA 55.100 55.100 56.481 -1.381 RESID 41 (Y): CB 37.500 37.500 38.360 -0.860 RESID 41 (Y): H 8.200 8.200 8.690 -0.490 RESID 42 (P): HA 5.600 5.600 5.240 0.360 RESID 42 (P): CA 62.500 62.500 62.607 -0.107 RESID 42 (P): CB 36.100 36.100 33.595 2.505 RESID 43 (Y): N 113.000 113.000 116.312 -3.312 RESID 43 (Y): HA 5.160 5.160 4.825 0.335 RESID 43 (Y): CA 57.700 57.700 57.409 0.291 RESID 43 (Y): CB 40.900 40.900 39.758 1.142 RESID 43 (Y): H 8.640 8.640 8.541 0.099 RESID 44 (V): N 118.300 118.300 119.609 -1.309 RESID 44 (V): HA 5.500 5.500 4.809 0.691 RESID 44 (V): CA 60.800 60.800 60.647 0.153 RESID 44 (V): CB 35.300 35.300 35.613 -0.313 RESID 44 (V): H 8.210 8.210 8.231 -0.021 RESID 45 (V): N 127.100 127.100 122.656 4.444 RESID 45 (V): HA 5.510 5.510 5.406 0.104 RESID 45 (V): CA 59.700 59.700 59.600 0.100 RESID 45 (V): CB 35.300 35.300 34.681 0.619 RESID 45 (V): H 9.960 9.960 8.877 1.083 RESID 46 (I): N 126.500 126.500 125.982 0.518 RESID 46 (I): HA 3.990 3.990 4.744 -0.754 RESID 46 (I): CA 60.900 60.900 60.747 0.153 RESID 46 (I): CB 38.200 38.200 38.368 -0.168 RESID 46 (I): H 8.160 8.160 8.806 -0.646 RESID 47 (G): N 116.200 116.200 114.232 1.968 RESID 47 (G): CA 44.900 44.900 45.122 -0.222 RESID 47 (G): H 8.100 8.100 8.853 -0.753 RESID 48 (D): N 118.000 118.000 119.169 -1.169 RESID 48 (D): HA 4.490 4.490 4.866 -0.376 RESID 48 (D): CA 54.900 54.900 53.564 1.336 RESID 48 (D): CB 42.500 42.500 44.253 -1.753 RESID 48 (D): H 8.150 8.150 8.293 -0.143 RESID 49 (Q): N 118.000 118.000 120.577 -2.577 RESID 49 (Q): HA 4.910 4.910 4.757 0.153 RESID 49 (Q): CA 55.000 55.000 54.488 0.512 RESID 49 (Q): CB 31.100 31.100 32.164 -1.064 RESID 49 (Q): H 8.400 8.400 8.380 0.019 RESID 50 (S): N 115.900 115.900 114.914 0.986 RESID 50 (S): CA 58.200 58.200 57.652 0.548 RESID 50 (S): CB 64.700 64.700 64.438 0.262 RESID 50 (S): H 8.770 8.770 8.243 0.527 RESID 53 (P): HA 4.300 4.300 4.686 -0.386 RESID 54 (F): N 126.200 126.200 120.726 5.474 RESID 54 (F): HA 4.860 4.860 4.683 0.177 RESID 54 (F): CA 53.100 53.100 56.215 -3.115 RESID 54 (F): CB 40.400 40.400 42.037 -1.637 RESID 54 (F): H 8.620 8.620 8.096 0.524 RESID 56 (T): HA 4.910 4.910 4.248 0.662 RESID 57 (K): N 123.900 123.900 120.099 3.801 RESID 57 (K): HA 4.670 4.670 4.749 -0.079 RESID 57 (K): CA 56.900 56.900 56.349 0.551 RESID 57 (K): CB 31.400 31.400 33.424 -2.024 RESID 57 (K): H 8.760 8.760 8.457 0.303 RESID 58 (S): N 113.900 113.900 115.725 -1.825 RESID 58 (S): HA 4.690 4.690 4.654 0.036 RESID 58 (S): CA 55.000 55.000 58.493 -3.493 RESID 58 (S): CB 63.000 63.000 63.422 -0.422 RESID 58 (S): H 8.400 8.400 7.822 0.578 RESID 63 (N): N 117.100 117.100 119.045 -1.945 RESID 63 (N): HA 5.660 5.660 4.996 0.664 RESID 63 (N): CA 53.100 53.100 52.620 0.480 RESID 63 (N): CB 41.400 41.400 41.176 0.224 RESID 63 (N): H 8.260 8.260 8.488 -0.228 RESID 64 (I): N 120.300 120.300 119.928 0.372 RESID 64 (I): HA 4.620 4.620 4.547 0.073 RESID 64 (I): CA 61.300 61.300 60.882 0.418 RESID 64 (I): CB 43.200 43.200 40.897 2.303 RESID 64 (I): H 8.910 8.910 8.443 0.467 RESID 65 (T): N 124.100 124.100 119.576 4.524 RESID 65 (T): HA 5.490 5.490 4.641 0.849 RESID 65 (T): CA 61.900 61.900 61.299 0.601 RESID 65 (T): CB 70.200 70.200 69.937 0.263 RESID 65 (T): H 8.940 8.940 8.358 0.582 RESID 66 (M): N 126.700 126.700 124.533 2.167 RESID 66 (M): HA 5.050 5.050 4.835 0.215 RESID 66 (M): CA 55.100 55.100 54.933 0.167 RESID 66 (M): CB 38.100 38.100 38.050 0.049 RESID 66 (M): H 9.200 9.200 8.885 0.315 RESID 67 (D): N 123.500 123.500 119.511 3.989 RESID 67 (D): HA 5.410 5.410 5.193 0.217 RESID 67 (D): CA 53.000 53.000 52.932 0.068 RESID 67 (D): CB 43.500 43.500 44.963 -1.463 RESID 67 (D): H 7.720 7.720 8.049 -0.329 RESID 68 (F): N 116.900 116.900 119.804 -2.904 RESID 68 (F): HA 4.830 4.830 4.977 -0.147 RESID 68 (F): CA 57.000 57.000 56.000 1.000 RESID 68 (F): CB 43.000 43.000 41.463 1.537 RESID 68 (F): H 9.130 9.130 8.905 0.225 RESID 69 (H): N 120.400 120.400 120.864 -0.464 RESID 69 (H): HA 5.430 5.430 5.033 0.397 RESID 69 (H): CA 55.200 55.200 54.441 0.759 RESID 69 (H): CB 35.100 35.100 31.069 4.032 RESID 69 (H): H 9.350 9.350 9.345 0.005 RESID 70 (V): N 124.900 124.900 122.939 1.961 RESID 70 (V): HA 4.440 4.440 4.332 0.108 RESID 70 (V): CA 62.000 62.000 61.197 0.804 RESID 70 (V): CB 34.300 34.300 34.206 0.094 RESID 70 (V): H 9.610 9.610 8.347 1.263 RESID 71 (W): N 129.500 129.500 126.232 3.268 RESID 71 (W): HA 4.940 4.940 5.403 -0.463 RESID 71 (W): CA 55.800 55.800 55.714 0.086 RESID 71 (W): CB 31.000 31.000 32.685 -1.685 RESID 71 (W): H 8.790 8.790 8.700 0.090 RESID 72 (G): CA 44.400 44.400 44.285 0.115 RESID 73 (G): N 105.500 105.500 108.317 -2.817 RESID 73 (G): CA 44.800 44.800 45.684 -0.884 RESID 73 (G): H 8.710 8.710 8.617 0.093 RESID 74 (T): N 114.200 114.200 114.200 0.000 RESID 74 (T): HA 4.460 4.460 4.378 0.082 RESID 74 (T): CA 62.700 62.700 62.815 -0.115 RESID 74 (T): CB 70.000 70.000 70.396 -0.396 RESID 74 (T): H 9.010 9.010 8.027 0.983 RESID 75 (T): N 110.800 110.800 118.374 -7.574 RESID 75 (T): CA 59.100 59.100 61.218 -2.118 RESID 75 (T): H 7.960 7.960 7.950 0.010 RESID 76 (R): CA 60.300 60.300 59.262 1.038 RESID 76 (R): CB 29.600 29.600 29.963 -0.363 RESID 77 (A): N 120.500 120.500 122.349 -1.849 RESID 77 (A): HA 4.020 4.020 4.141 -0.121 RESID 77 (A): CA 55.400 55.400 54.647 0.753 RESID 77 (A): CB 18.700 18.700 18.244 0.456 RESID 77 (A): H 8.290 8.290 8.335 -0.045 RESID 78 (E): N 118.800 118.800 119.090 -0.290 RESID 78 (E): HA 4.040 4.040 4.147 -0.107 RESID 78 (E): CA 59.700 59.700 59.097 0.603 RESID 78 (E): CB 30.500 30.500 29.436 1.064 RESID 78 (E): H 7.930 7.930 8.209 -0.279 RESID 79 (A): N 119.700 119.700 120.954 -1.254 RESID 79 (A): HA 3.880 3.880 3.961 -0.081 RESID 79 (A): CA 55.500 55.500 55.380 0.120 RESID 79 (A): CB 18.400 18.400 18.334 0.066 RESID 79 (A): H 7.470 7.470 7.632 -0.162 RESID 80 (Q): N 120.700 120.700 117.818 2.882 RESID 80 (Q): HA 3.830 3.830 4.003 -0.173 RESID 80 (Q): CA 59.200 59.200 58.968 0.232 RESID 80 (Q): CB 28.700 28.700 28.721 -0.021 RESID 80 (Q): H 8.690 8.690 7.761 0.929 RESID 81 (D): N 123.100 123.100 121.740 1.360 RESID 81 (D): HA 4.370 4.370 4.425 -0.055 RESID 81 (D): CA 58.500 58.500 57.707 0.793 RESID 81 (D): CB 40.300 40.300 40.726 -0.426 RESID 81 (D): H 8.480 8.480 8.080 0.400 RESID 82 (I): N 119.300 119.300 116.912 2.388 RESID 82 (I): HA 3.540 3.540 3.805 -0.265 RESID 82 (I): CA 66.700 66.700 65.313 1.387 RESID 82 (I): CB 38.500 38.500 37.468 1.032 RESID 82 (I): H 8.340 8.340 8.548 -0.208 RESID 83 (S): N 114.800 114.800 116.555 -1.755 RESID 83 (S): HA 4.560 4.560 4.074 0.486 RESID 83 (S): CA 63.500 63.500 61.619 1.881 RESID 83 (S): H 7.880 7.880 7.916 -0.036 RESID 84 (S): N 117.400 117.400 118.524 -1.124 RESID 84 (S): HA 4.400 4.400 4.144 0.256 RESID 84 (S): CA 58.100 58.100 62.255 -4.155 RESID 84 (S): H 8.320 8.320 7.743 0.577 RESID 85 (R): N 121.100 121.100 122.050 -0.950 RESID 85 (R): HA 4.090 4.090 4.130 -0.040 RESID 85 (R): CA 58.700 58.700 59.521 -0.821 RESID 85 (R): H 7.780 7.780 8.275 -0.495 RESID 86 (V): N 121.200 121.200 120.369 0.831 RESID 86 (V): HA 3.360 3.360 3.612 -0.252 RESID 86 (V): CA 67.500 67.500 65.821 1.679 RESID 86 (V): CB 31.000 31.000 31.593 -0.593 RESID 86 (V): H 8.190 8.190 8.067 0.123 RESID 87 (L): N 117.500 117.500 118.867 -1.367 RESID 87 (L): HA 3.690 3.690 4.087 -0.397 RESID 87 (L): CA 58.300 58.300 58.141 0.159 RESID 87 (L): CB 41.300 41.300 40.119 1.181 RESID 87 (L): H 7.330 7.330 7.859 -0.529 RESID 88 (E): N 118.500 118.500 120.582 -2.082 RESID 88 (E): HA 3.620 3.620 3.879 -0.259 RESID 88 (E): CA 59.100 59.100 58.793 0.307 RESID 88 (E): CB 30.600 30.600 28.985 1.615 RESID 88 (E): H 7.810 7.810 8.204 -0.394 RESID 89 (A): N 121.800 121.800 121.229 0.571 RESID 89 (A): HA 3.060 3.060 4.010 -0.950 RESID 89 (A): CA 54.400 54.400 54.855 -0.455 RESID 89 (A): CB 20.200 20.200 18.706 1.494 RESID 89 (A): H 7.820 7.820 7.616 0.204 RESID 90 (L): N 113.600 113.600 115.966 -2.366 RESID 90 (L): HA 4.020 4.020 4.097 -0.077 RESID 90 (L): CA 57.200 57.200 57.639 -0.439 RESID 90 (L): CB 43.700 43.700 42.025 1.675 RESID 90 (L): H 7.570 7.570 7.925 -0.355 RESID 91 (T): N 102.400 102.400 109.020 -6.620 RESID 91 (T): HA 4.510 4.510 4.499 0.011 RESID 91 (T): CA 61.500 61.500 61.660 -0.160 RESID 91 (T): CB 71.300 71.300 69.299 2.001 RESID 91 (T): H 7.280 7.280 7.477 -0.197 RESID 92 (Y): N 123.600 123.600 124.888 -1.288 RESID 92 (Y): HA 4.330 4.330 4.293 0.037 RESID 92 (Y): CA 59.700 59.700 60.293 -0.593 RESID 92 (Y): CB 37.600 37.600 39.414 -1.814 RESID 92 (Y): H 7.900 7.900 8.054 -0.154 RESID 93 (K): N 117.500 117.500 119.334 -1.834 RESID 93 (K): HA 4.550 4.550 4.501 0.049 RESID 93 (K): CA 53.700 53.700 52.658 1.042 RESID 93 (K): CB 33.500 33.500 32.956 0.544 RESID 93 (K): H 7.000 7.000 8.262 -1.262 RESID 94 (P): HA 4.370 4.370 4.492 -0.122 RESID 94 (P): CA 63.600 63.600 62.429 1.171 RESID 94 (P): CB 32.700 32.700 32.441 0.259 RESID 95 (L): N 125.400 125.400 124.604 0.796 RESID 95 (L): HA 4.620 4.620 4.535 0.085 RESID 95 (L): CA 53.800 53.800 54.801 -1.002 RESID 95 (L): CB 43.600 43.600 39.912 3.688 RESID 95 (L): H 8.380 8.380 8.650 -0.270 RESID 96 (M): N 123.100 123.100 122.390 0.710 RESID 96 (M): HA 5.480 5.480 4.946 0.534 RESID 96 (M): CA 55.200 55.200 54.565 0.635 RESID 96 (M): CB 37.200 37.200 37.175 0.025 RESID 96 (M): H 8.480 8.480 8.310 0.170 RESID 97 (F): N 122.900 122.900 124.067 -1.167 RESID 97 (F): HA 4.390 4.390 5.007 -0.617 RESID 97 (F): CA 60.300 60.300 58.064 2.236 RESID 97 (F): CB 43.100 43.100 41.366 1.734 RESID 97 (F): H 8.640 8.640 9.077 -0.437 RESID 98 (E): N 125.300 125.300 123.883 1.417 RESID 98 (E): HA 3.430 3.430 3.644 -0.214 RESID 98 (E): CA 58.200 58.200 57.949 0.251 RESID 98 (E): CB 28.400 28.400 27.835 0.564 RESID 98 (E): H 8.640 8.640 8.631 0.009 RESID 99 (G): N 107.100 107.100 107.146 -0.046 RESID 99 (G): CA 45.700 45.700 44.489 1.211 RESID 99 (G): H 8.250 8.250 7.471 0.779 RESID 100 (F): N 120.200 120.200 121.013 -0.813 RESID 100 (F): HA 4.730 4.730 4.666 0.064 RESID 100 (F): CA 57.900 57.900 56.040 1.860 RESID 100 (F): CB 43.000 43.000 41.266 1.734 RESID 100 (F): H 8.310 8.310 7.826 0.484 RESID 101 (T): N 116.100 116.100 120.147 -4.047 RESID 101 (T): HA 4.970 4.970 4.422 0.548 RESID 101 (T): CA 61.900 61.900 61.348 0.552 RESID 101 (T): CB 71.400 71.400 70.588 0.812 RESID 101 (T): H 8.250 8.250 8.438 -0.189 RESID 102 (F): N 123.200 123.200 124.802 -1.602 RESID 102 (F): HA 5.610 5.610 5.202 0.408 RESID 102 (F): CA 55.600 55.600 54.968 0.632 RESID 102 (F): CB 42.600 42.600 40.983 1.617 RESID 102 (F): H 8.840 8.840 7.630 1.210 RESID 103 (V): N 120.000 120.000 122.918 -2.918 RESID 103 (V): HA 4.500 4.500 4.459 0.041 RESID 103 (V): CA 61.200 61.200 61.192 0.008 RESID 103 (V): CB 35.200 35.200 34.404 0.796 RESID 103 (V): H 8.460 8.460 9.186 -0.726 RESID 104 (A): N 130.400 130.400 131.159 -0.759 RESID 104 (A): HA 3.840 3.840 4.394 -0.554 RESID 104 (A): CA 52.400 52.400 51.547 0.853 RESID 104 (A): CB 17.800 17.800 19.763 -1.963 RESID 104 (A): H 9.210 9.210 8.712 0.498 RESID 105 (K): N 127.100 127.100 124.319 2.781 RESID 105 (K): HA 4.230 4.230 4.541 -0.311 RESID 105 (K): CA 56.200 56.200 55.158 1.042 RESID 105 (K): H 8.670 8.670 8.784 -0.114 RESID 112 (V): HA 4.500 4.500 4.189 0.311 RESID 112 (V): CA 62.200 62.200 61.804 0.396 RESID 112 (V): CB 33.500 33.500 32.358 1.142 RESID 113 (I): N 125.200 125.200 125.538 -0.338 RESID 113 (I): HA 4.520 4.520 4.431 0.089 RESID 113 (I): CA 59.900 59.900 59.915 -0.015 RESID 113 (I): CB 41.700 41.700 40.167 1.533 RESID 113 (I): H 8.760 8.760 8.199 0.561 RESID 114 (T): N 119.000 119.000 118.864 0.136 RESID 114 (T): HA 4.560 4.560 4.633 -0.073 RESID 114 (T): CA 62.300 62.300 61.836 0.464 RESID 114 (T): CB 69.400 69.400 69.698 -0.298 RESID 114 (T): H 8.380 8.380 8.258 0.122 RESID 115 (D): N 126.200 126.200 126.692 -0.492 RESID 115 (D): HA 4.650 4.650 4.855 -0.205 RESID 115 (D): CA 54.500 54.500 53.932 0.568 RESID 115 (D): CB 43.300 43.300 42.142 1.158 RESID 115 (D): H 8.920 8.920 8.620 0.300 RESID 116 (T): HA 3.990 3.990 4.063 -0.073 RESID 116 (T): CA 64.800 64.800 64.834 -0.034 RESID 116 (T): CB 69.200 69.200 68.738 0.462 RESID 117 (D): N 120.500 120.500 119.663 0.837 RESID 117 (D): CA 54.800 54.800 54.344 0.456 RESID 117 (D): CB 39.700 39.700 41.260 -1.560 RESID 117 (D): H 8.360 8.360 8.172 0.188 RESID 118 (G): N 108.600 108.600 109.691 -1.091 RESID 118 (G): CA 45.800 45.800 45.200 0.600 RESID 118 (G): H 8.310 8.310 7.994 0.316 RESID 119 (V): N 118.600 118.600 119.381 -0.781 RESID 119 (V): HA 4.200 4.200 4.266 -0.066 RESID 119 (V): CA 63.200 63.200 61.242 1.958 RESID 119 (V): CB 36.000 36.000 33.363 2.637 RESID 119 (V): H 8.500 8.500 7.878 0.622 RESID 120 (T): N 123.300 123.300 121.801 1.499 RESID 120 (T): HA 4.030 4.030 4.251 -0.221 RESID 120 (T): CA 64.800 64.800 63.392 1.408 RESID 120 (T): CB 68.400 68.400 69.088 -0.688 RESID 120 (T): H 9.700 9.700 8.207 1.493 RESID 121 (K): N 125.500 125.500 127.959 -2.459 RESID 121 (K): HA 4.550 4.550 4.719 -0.169 RESID 121 (K): CA 54.300 54.300 55.447 -1.147 RESID 121 (K): H 8.650 8.650 8.333 0.317 RESID 122 (H): N 121.400 121.400 122.620 -1.220 RESID 122 (H): HA 5.080 5.080 5.136 -0.056 RESID 122 (H): CA 51.600 51.600 54.619 -3.019 RESID 122 (H): CB 31.600 31.600 31.161 0.439 RESID 122 (H): H 8.580 8.580 8.695 -0.115 RESID 123 (G): N 114.000 114.000 112.514 1.486 RESID 123 (G): CA 44.200 44.200 44.178 0.021 RESID 123 (G): H 10.010 10.010 8.446 1.564 RESID 124 (I): N 124.000 124.000 122.826 1.174 RESID 124 (I): HA 4.480 4.480 4.917 -0.437 RESID 124 (I): CA 60.700 60.700 59.497 1.203 RESID 124 (I): CB 41.100 41.100 41.067 0.033 RESID 124 (I): H 8.740 8.740 8.214 0.526 RESID 125 (I): N 126.200 126.200 130.012 -3.812 RESID 125 (I): HA 4.780 4.780 4.426 0.354 RESID 125 (I): CA 60.100 60.100 59.898 0.202 RESID 125 (I): CB 41.800 41.800 39.317 2.483 RESID 125 (I): H 8.640 8.640 8.863 -0.223 RESID 126 (K): N 126.300 126.300 128.430 -2.130 RESID 126 (K): HA 5.410 5.410 4.931 0.479 RESID 126 (K): CA 55.600 55.600 54.205 1.395 RESID 126 (K): CB 36.100 36.100 33.719 2.381 RESID 126 (K): H 8.990 8.990 8.404 0.586 RESID 127 (V): N 126.300 126.300 123.919 2.381 RESID 127 (V): HA 4.560 4.560 4.194 0.366 RESID 127 (V): CA 61.100 61.100 61.282 -0.182 RESID 127 (V): CB 36.000 36.000 35.530 0.470 RESID 127 (V): H 8.880 8.880 8.830 0.050 RESID 128 (R): N 126.600 126.600 124.475 2.125 RESID 128 (R): HA 4.960 4.960 5.139 -0.179 RESID 128 (R): CA 55.600 55.600 54.355 1.245 RESID 128 (R): CB 32.600 32.600 32.404 0.196 RESID 128 (R): H 8.720 8.720 8.366 0.354 RESID 129 (F): N 125.700 125.700 121.100 4.600 RESID 129 (F): HA 5.610 5.610 5.561 0.049 RESID 129 (F): CA 56.600 56.600 56.464 0.136 RESID 129 (F): CB 42.400 42.400 43.479 -1.079 RESID 129 (F): H 9.720 9.720 9.369 0.351 RESID 130 (T): N 114.700 114.700 116.335 -1.635 RESID 130 (T): HA 5.070 5.070 4.838 0.232 RESID 130 (T): CA 61.800 61.800 62.007 -0.207 RESID 130 (T): CB 71.100 71.100 72.441 -1.341 RESID 130 (T): H 9.100 9.100 9.226 -0.126 RESID 131 (I): N 123.000 123.000 123.815 -0.815 RESID 131 (I): CA 61.400 61.400 60.153 1.247 RESID 131 (I): H 8.400 8.400 8.242 0.158 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.263 -2.468 ----- RESID 6 (A): 1.768 -0.951 ----- -0.233 1.454 -0.318 RESID 7 (S): -1.070 -0.404 ----- 0.707 ----- -0.256 RESID 8 (R): 2.287 -0.147 ----- 1.064 -0.371 0.014 RESID 9 (A): -1.502 0.115 ----- 0.712 2.389 -0.197 RESID 10 (L): -0.992 -0.912 ----- -0.079 -0.503 0.538 RESID 11 (Q): 0.572 -0.497 ----- 1.806 -0.205 -0.813 RESID 12 (K): -3.741 -0.462 ----- -0.800 -0.369 0.041 RESID 13 (A): 0.436 -0.125 ----- 0.394 1.137 0.687 RESID 14 (T): -7.817 -0.440 ----- -0.899 0.741 0.156 RESID 15 (V): 1.299 -0.418 ----- 1.732 0.154 -0.908 RESID 16 (E): -2.868 0.094 ----- 0.011 -0.244 -0.500 RESID 17 (N): 1.858 -0.529 ----- 0.515 -0.746 0.219 RESID 18 (L): 1.641 -0.216 ----- 2.419 0.731 0.252 RESID 19 (E): -2.470 0.371 ----- 1.037 -0.001 0.341 RESID 20 (S): -4.515 0.003 ----- -1.197 ----- -0.428 RESID 21 (Y): 0.417 0.700 ----- 1.474 -0.041 -0.883 RESID 22 (Q): 2.815 0.063 ----- 1.066 0.431 0.782 RESID 23 (P): ----- -0.132 ----- ----- ----- ----- RESID 24 (L): -4.432 0.047 ----- 0.375 1.088 -1.305 RESID 25 (M): 1.056 0.340 ----- -2.644 -3.653 0.221 RESID 26 (E): 1.837 -0.206 ----- 1.610 0.540 -0.012 RESID 27 (M): -3.066 -0.098 ----- 1.383 1.259 0.392 RESID 28 (V): -11.026 0.312 ----- -1.995 2.469 -0.898 RESID 29 (N): -8.535 -0.061 ----- 1.942 0.661 -0.391 RESID 30 (Q): -10.608 0.082 ----- 0.359 0.492 -0.936 RESID 31 (V): 1.096 -0.262 ----- 1.054 2.207 0.960 RESID 32 (T): -4.703 0.256 ----- -1.513 -0.786 0.167 RESID 33 (E): ----- ----- ----- ----- ----- -0.482 RESID 35 (P): ----- -0.350 ----- ----- ----- ----- RESID 36 (G): 3.096 ----- ----- -0.605 ----- -0.031 RESID 37 (K): ----- -0.255 ----- 0.340 0.774 -1.480 RESID 38 (D): -2.253 -0.107 ----- 0.384 -0.133 0.011 RESID 39 (D): 2.534 -0.301 ----- 1.433 -2.200 -0.189 RESID 40 (P): ----- -0.169 ----- -0.469 -0.222 ----- RESID 41 (Y): 0.981 -0.280 ----- -1.381 -0.860 -0.490 RESID 42 (P): ----- 0.360 ----- -0.107 2.505 ----- RESID 43 (Y): -3.312 0.335 ----- 0.291 1.142 0.099 RESID 44 (V): -1.309 0.691 ----- 0.153 -0.313 -0.021 RESID 45 (V): 4.444 0.104 ----- 0.100 0.619 1.083 RESID 46 (I): 0.518 -0.754 ----- 0.153 -0.168 -0.646 RESID 47 (G): 1.968 ----- ----- -0.222 ----- -0.753 RESID 48 (D): -1.169 -0.376 ----- 1.336 -1.753 -0.143 RESID 49 (Q): -2.577 0.153 ----- 0.512 -1.064 0.019 RESID 50 (S): 0.986 ----- ----- 0.548 0.262 0.527 RESID 53 (P): ----- -0.386 ----- ----- ----- ----- RESID 54 (F): 5.474 0.177 ----- -3.115 -1.637 0.524 RESID 56 (T): ----- 0.662 ----- ----- ----- ----- RESID 57 (K): 3.801 -0.079 ----- 0.551 -2.024 0.303 RESID 58 (S): -1.825 0.036 ----- -3.493 -0.422 0.578 RESID 63 (N): -1.945 0.664 ----- 0.480 0.224 -0.228 RESID 64 (I): 0.372 0.073 ----- 0.418 2.303 0.467 RESID 65 (T): 4.524 0.849 ----- 0.601 0.263 0.582 RESID 66 (M): 2.167 0.215 ----- 0.167 0.049 0.315 RESID 67 (D): 3.989 0.217 ----- 0.068 -1.463 -0.329 RESID 68 (F): -2.904 -0.147 ----- 1.000 1.537 0.225 RESID 69 (H): -0.464 0.397 ----- 0.759 4.032 0.005 RESID 70 (V): 1.961 0.108 ----- 0.804 0.094 1.263 RESID 71 (W): 3.268 -0.463 ----- 0.086 -1.685 0.090 RESID 72 (G): ----- ----- ----- 0.115 ----- ----- RESID 73 (G): -2.817 ----- ----- -0.884 ----- 0.093 RESID 74 (T): 0.000 0.082 ----- -0.115 -0.396 0.983 RESID 75 (T): -7.574 ----- ----- -2.118 ----- 0.010 RESID 76 (R): ----- ----- ----- 1.038 -0.363 ----- RESID 77 (A): -1.849 -0.121 ----- 0.753 0.456 -0.045 RESID 78 (E): -0.290 -0.107 ----- 0.603 1.064 -0.279 RESID 79 (A): -1.254 -0.081 ----- 0.120 0.066 -0.162 RESID 80 (Q): 2.882 -0.173 ----- 0.232 -0.021 0.929 RESID 81 (D): 1.360 -0.055 ----- 0.793 -0.426 0.400 RESID 82 (I): 2.388 -0.265 ----- 1.387 1.032 -0.208 RESID 83 (S): -1.755 0.486 ----- 1.881 ----- -0.036 RESID 84 (S): -1.124 0.256 ----- -4.155 ----- 0.577 RESID 85 (R): -0.950 -0.040 ----- -0.821 ----- -0.495 RESID 86 (V): 0.831 -0.252 ----- 1.679 -0.593 0.123 RESID 87 (L): -1.367 -0.397 ----- 0.159 1.181 -0.529 RESID 88 (E): -2.082 -0.259 ----- 0.307 1.615 -0.394 RESID 89 (A): 0.571 -0.950 ----- -0.455 1.494 0.204 RESID 90 (L): -2.366 -0.077 ----- -0.439 1.675 -0.355 RESID 91 (T): -6.620 0.011 ----- -0.160 2.001 -0.197 RESID 92 (Y): -1.288 0.037 ----- -0.593 -1.814 -0.154 RESID 93 (K): -1.834 0.049 ----- 1.042 0.544 -1.262 RESID 94 (P): ----- -0.122 ----- 1.171 0.259 ----- RESID 95 (L): 0.796 0.085 ----- -1.002 3.688 -0.270 RESID 96 (M): 0.710 0.534 ----- 0.635 0.025 0.170 RESID 97 (F): -1.167 -0.617 ----- 2.236 1.734 -0.437 RESID 98 (E): 1.417 -0.214 ----- 0.251 0.564 0.009 RESID 99 (G): -0.046 ----- ----- 1.211 ----- 0.779 RESID 100 (F): -0.813 0.064 ----- 1.860 1.734 0.484 RESID 101 (T): -4.047 0.548 ----- 0.552 0.812 -0.189 RESID 102 (F): -1.602 0.408 ----- 0.632 1.617 1.210 RESID 103 (V): -2.918 0.041 ----- 0.008 0.796 -0.726 RESID 104 (A): -0.759 -0.554 ----- 0.853 -1.963 0.498 RESID 105 (K): 2.781 -0.311 ----- 1.042 ----- -0.114 RESID 112 (V): ----- 0.311 ----- 0.396 1.142 ----- RESID 113 (I): -0.338 0.089 ----- -0.015 1.533 0.561 RESID 114 (T): 0.136 -0.073 ----- 0.464 -0.298 0.122 RESID 115 (D): -0.492 -0.205 ----- 0.568 1.158 0.300 RESID 116 (T): ----- -0.073 ----- -0.034 0.462 ----- RESID 117 (D): 0.837 ----- ----- 0.456 -1.560 0.188 RESID 118 (G): -1.091 ----- ----- 0.600 ----- 0.316 RESID 119 (V): -0.781 -0.066 ----- 1.958 2.637 0.622 RESID 120 (T): 1.499 -0.221 ----- 1.408 -0.688 1.493 RESID 121 (K): -2.459 -0.169 ----- -1.147 ----- 0.317 RESID 122 (H): -1.220 -0.056 ----- -3.019 0.439 -0.115 RESID 123 (G): 1.486 ----- ----- 0.021 ----- 1.564 RESID 124 (I): 1.174 -0.437 ----- 1.203 0.033 0.526 RESID 125 (I): -3.812 0.354 ----- 0.202 2.483 -0.223 RESID 126 (K): -2.130 0.479 ----- 1.395 2.381 0.586 RESID 127 (V): 2.381 0.366 ----- -0.182 0.470 0.050 RESID 128 (R): 2.125 -0.179 ----- 1.245 0.196 0.354 RESID 129 (F): 4.600 0.049 ----- 0.136 -1.079 0.351 RESID 130 (T): -1.635 0.232 ----- -0.207 -1.341 -0.126 RESID 131 (I): -0.815 ----- ----- 1.247 ----- 0.158 DATA CS_STAT_INFO N RMS: 3.098 ppm Count: 99 Average Difference: 0.599 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 114 Average Difference: 0.016 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 108 Average Difference: -0.258 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.387 ppm Count: 93 Average Difference: -0.335 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 101 Average Difference: -0.058 +/- 0.569 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.896 -0.656 RESID 3 (W): CB 29.900 29.900 31.424 -1.524 RESID 5 (L): CA 57.800 57.800 56.243 1.557 RESID 5 (L): CB 39.700 39.700 41.609 -1.909 RESID 6 (A): N 122.500 122.500 121.521 0.979 RESID 6 (A): HA 2.980 2.980 3.926 -0.946 RESID 6 (A): CA 54.700 54.700 55.144 -0.444 RESID 6 (A): CB 18.800 18.800 17.832 0.968 RESID 6 (A): H 8.150 8.150 7.440 0.710 RESID 7 (S): N 112.300 112.300 114.248 -1.948 RESID 7 (S): HA 3.660 3.660 3.806 -0.146 RESID 7 (S): CA 62.300 62.300 61.206 1.094 RESID 7 (S): H 7.910 7.910 7.683 0.227 RESID 8 (R): N 122.300 122.300 119.932 2.368 RESID 8 (R): HA 3.950 3.950 4.112 -0.162 RESID 8 (R): CA 58.600 58.600 57.699 0.901 RESID 8 (R): CB 29.800 29.800 30.082 -0.282 RESID 8 (R): H 7.390 7.390 7.707 -0.317 RESID 9 (A): N 121.500 121.500 122.726 -1.226 RESID 9 (A): HA 3.870 3.870 3.791 0.079 RESID 9 (A): CA 55.000 55.000 54.280 0.720 RESID 9 (A): CB 19.200 19.200 16.927 2.272 RESID 9 (A): H 7.720 7.720 7.893 -0.173 RESID 10 (L): N 119.000 119.000 119.038 -0.038 RESID 10 (L): HA 2.910 2.910 3.973 -1.063 RESID 10 (L): CA 57.600 57.600 57.295 0.305 RESID 10 (L): CB 40.000 40.000 40.789 -0.789 RESID 10 (L): H 7.940 7.940 7.279 0.661 RESID 11 (Q): N 119.300 119.300 118.326 0.974 RESID 11 (Q): HA 3.350 3.350 3.975 -0.625 RESID 11 (Q): CA 60.700 60.700 58.564 2.136 RESID 11 (Q): CB 28.000 28.000 28.317 -0.317 RESID 11 (Q): H 7.390 7.390 8.228 -0.838 RESID 12 (K): N 116.200 116.200 119.788 -3.588 RESID 12 (K): HA 3.620 3.620 4.088 -0.468 RESID 12 (K): CA 58.300 58.300 58.633 -0.333 RESID 12 (K): CB 31.800 31.800 31.250 0.549 RESID 12 (K): H 7.470 7.470 7.521 -0.051 RESID 13 (A): N 121.700 121.700 122.631 -0.931 RESID 13 (A): HA 4.170 4.170 4.225 -0.055 RESID 13 (A): CA 55.400 55.400 55.023 0.377 RESID 13 (A): CB 19.600 19.600 18.286 1.314 RESID 13 (A): H 8.560 8.560 7.714 0.846 RESID 14 (T): N 108.700 108.700 112.693 -3.993 RESID 14 (T): HA 3.650 3.650 4.276 -0.626 RESID 14 (T): CA 66.500 66.500 65.724 0.776 RESID 14 (T): CB 69.300 69.300 69.149 0.151 RESID 14 (T): H 8.210 8.210 7.929 0.281 RESID 15 (V): N 122.600 122.600 118.434 4.166 RESID 15 (V): HA 3.400 3.400 3.726 -0.326 RESID 15 (V): CA 68.400 68.400 66.069 2.331 RESID 15 (V): CB 31.500 31.500 30.738 0.762 RESID 15 (V): H 7.570 7.570 8.143 -0.573 RESID 16 (E): N 117.400 117.400 120.826 -3.426 RESID 16 (E): HA 4.170 4.170 4.025 0.145 RESID 16 (E): CA 59.700 59.700 59.733 -0.034 RESID 16 (E): CB 29.200 29.200 29.474 -0.274 RESID 16 (E): H 7.560 7.560 8.221 -0.661 RESID 17 (N): N 120.900 120.900 119.210 1.690 RESID 17 (N): HA 4.230 4.230 4.754 -0.524 RESID 17 (N): CA 57.200 57.200 56.074 1.126 RESID 17 (N): CB 37.900 37.900 37.893 0.007 RESID 17 (N): H 8.150 8.150 8.242 -0.092 RESID 18 (L): N 119.500 119.500 120.575 -1.075 RESID 18 (L): HA 3.920 3.920 4.223 -0.303 RESID 18 (L): CA 60.100 60.100 58.228 1.871 RESID 18 (L): CB 42.600 42.600 41.754 0.846 RESID 18 (L): H 8.500 8.500 8.650 -0.150 RESID 19 (E): N 112.100 112.100 114.787 -2.687 RESID 19 (E): HA 4.600 4.600 4.171 0.429 RESID 19 (E): CA 58.700 58.700 58.147 0.554 RESID 19 (E): CB 30.200 30.200 29.838 0.362 RESID 19 (E): H 8.450 8.450 7.965 0.485 RESID 20 (S): N 110.300 110.300 114.478 -4.178 RESID 20 (S): HA 4.490 4.490 4.464 0.026 RESID 20 (S): CA 58.600 58.600 59.868 -1.268 RESID 20 (S): H 7.570 7.570 8.227 -0.657 RESID 21 (Y): N 125.300 125.300 124.257 1.043 RESID 21 (Y): HA 4.580 4.580 3.853 0.727 RESID 21 (Y): CA 57.700 57.700 56.911 0.789 RESID 21 (Y): CB 37.400 37.400 37.994 -0.594 RESID 21 (Y): H 7.560 7.560 7.961 -0.401 RESID 22 (Q): N 130.000 130.000 127.520 2.480 RESID 22 (Q): HA 3.850 3.850 3.814 0.036 RESID 22 (Q): CA 60.800 60.800 59.802 0.998 RESID 22 (Q): CB 26.300 26.300 25.469 0.831 RESID 22 (Q): H 8.710 8.710 8.248 0.462 RESID 23 (P): HA 4.010 4.010 4.206 -0.196 RESID 24 (L): N 112.400 112.400 117.058 -4.658 RESID 24 (L): HA 4.210 4.210 4.051 0.159 RESID 24 (L): CA 57.300 57.300 56.293 1.007 RESID 24 (L): CB 43.100 43.100 41.721 1.379 RESID 24 (L): H 6.720 6.720 7.713 -0.993 RESID 25 (M): N 116.900 116.900 115.856 1.044 RESID 25 (M): HA 4.510 4.510 4.144 0.366 RESID 25 (M): CA 55.900 55.900 58.413 -2.513 RESID 25 (M): CB 29.100 29.100 32.862 -3.762 RESID 25 (M): H 7.620 7.620 7.330 0.290 RESID 26 (E): N 116.100 116.100 115.966 0.134 RESID 26 (E): HA 4.140 4.140 4.240 -0.100 RESID 26 (E): CA 58.400 58.400 57.129 1.271 RESID 26 (E): CB 30.300 30.300 29.724 0.576 RESID 26 (E): H 8.060 8.060 8.048 0.012 RESID 27 (M): N 115.100 115.100 118.667 -3.567 RESID 27 (M): HA 4.450 4.450 4.565 -0.115 RESID 27 (M): CA 57.000 57.000 55.749 1.250 RESID 27 (M): CB 36.500 36.500 34.844 1.656 RESID 27 (M): H 7.920 7.920 7.501 0.419 RESID 28 (V): N 107.100 107.100 118.194 -11.094 RESID 28 (V): HA 4.710 4.710 4.738 -0.028 RESID 28 (V): CA 58.600 58.600 60.069 -1.469 RESID 28 (V): CB 36.500 36.500 34.147 2.353 RESID 28 (V): H 7.180 7.180 8.030 -0.850 RESID 29 (N): N 115.300 115.300 123.732 -8.432 RESID 29 (N): HA 4.700 4.700 4.776 -0.076 RESID 29 (N): CA 55.800 55.800 53.773 2.027 RESID 29 (N): CB 40.400 40.400 39.808 0.592 RESID 29 (N): H 8.670 8.670 8.799 -0.129 RESID 30 (Q): N 108.900 108.900 118.227 -9.327 RESID 30 (Q): HA 4.620 4.620 4.669 -0.049 RESID 30 (Q): CA 55.600 55.600 54.306 1.294 RESID 30 (Q): CB 30.400 30.400 28.838 1.562 RESID 30 (Q): H 7.190 7.190 8.324 -1.134 RESID 31 (V): N 122.000 122.000 121.400 0.600 RESID 31 (V): HA 4.910 4.910 5.083 -0.173 RESID 31 (V): CA 62.600 62.600 61.535 1.065 RESID 31 (V): CB 33.800 33.800 31.693 2.107 RESID 31 (V): H 8.860 8.860 7.821 1.039 RESID 32 (T): N 119.200 119.200 122.117 -2.917 RESID 32 (T): HA 4.900 4.900 4.808 0.092 RESID 32 (T): CA 59.100 59.100 59.927 -0.827 RESID 32 (T): CB 70.100 70.100 70.553 -0.453 RESID 32 (T): H 8.910 8.910 8.792 0.118 RESID 33 (E): H 8.200 8.200 8.982 -0.782 RESID 35 (P): HA 4.120 4.120 4.624 -0.504 RESID 36 (G): N 111.100 111.100 112.036 -0.936 RESID 36 (G): CA 44.700 44.700 45.768 -1.068 RESID 36 (G): H 8.570 8.570 8.725 -0.155 RESID 37 (K): HA 3.820 3.820 4.353 -0.533 RESID 37 (K): CA 58.800 58.800 57.022 1.778 RESID 37 (K): CB 32.600 32.600 31.677 0.923 RESID 37 (K): H 7.070 7.070 8.125 -1.055 RESID 38 (D): N 116.100 116.100 120.214 -4.114 RESID 38 (D): HA 4.570 4.570 4.637 -0.067 RESID 38 (D): CA 53.500 53.500 52.919 0.581 RESID 38 (D): CB 40.800 40.800 40.600 0.200 RESID 38 (D): H 8.250 8.250 7.968 0.282 RESID 39 (D): N 123.300 123.300 120.548 2.752 RESID 39 (D): HA 4.450 4.450 3.933 0.517 RESID 39 (D): CA 53.500 53.500 52.319 1.181 RESID 39 (D): CB 39.300 39.300 39.300 -0.000 RESID 39 (D): H 7.070 7.070 7.432 -0.362 RESID 40 (P): HA 4.300 4.300 4.539 -0.239 RESID 40 (P): CA 62.500 62.500 62.659 -0.159 RESID 40 (P): CB 32.100 32.100 32.307 -0.207 RESID 41 (Y): N 122.700 122.700 124.592 -1.892 RESID 41 (Y): HA 4.600 4.600 4.709 -0.109 RESID 41 (Y): CA 55.100 55.100 55.718 -0.618 RESID 41 (Y): CB 37.500 37.500 37.593 -0.093 RESID 41 (Y): H 8.200 8.200 8.551 -0.351 RESID 42 (P): HA 5.600 5.600 5.081 0.519 RESID 42 (P): CA 62.500 62.500 62.952 -0.452 RESID 42 (P): CB 36.100 36.100 32.815 3.285 RESID 43 (Y): N 113.000 113.000 118.330 -5.330 RESID 43 (Y): HA 5.160 5.160 4.806 0.354 RESID 43 (Y): CA 57.700 57.700 57.100 0.600 RESID 43 (Y): CB 40.900 40.900 41.038 -0.139 RESID 43 (Y): H 8.640 8.640 8.809 -0.169 RESID 44 (V): N 118.300 118.300 119.941 -1.641 RESID 44 (V): HA 5.500 5.500 4.764 0.736 RESID 44 (V): CA 60.800 60.800 60.721 0.079 RESID 44 (V): CB 35.300 35.300 35.097 0.203 RESID 44 (V): H 8.210 8.210 8.148 0.062 RESID 45 (V): N 127.100 127.100 120.933 6.167 RESID 45 (V): HA 5.510 5.510 5.469 0.041 RESID 45 (V): CA 59.700 59.700 58.580 1.120 RESID 45 (V): CB 35.300 35.300 35.515 -0.215 RESID 45 (V): H 9.960 9.960 8.760 1.200 RESID 46 (I): N 126.500 126.500 122.742 3.758 RESID 46 (I): HA 3.990 3.990 4.997 -1.007 RESID 46 (I): CA 60.900 60.900 59.063 1.837 RESID 46 (I): CB 38.200 38.200 37.172 1.028 RESID 46 (I): H 8.160 8.160 8.041 0.119 RESID 47 (G): N 116.200 116.200 112.897 3.303 RESID 47 (G): CA 44.900 44.900 45.559 -0.659 RESID 47 (G): H 8.100 8.100 8.774 -0.674 RESID 48 (D): N 118.000 118.000 118.464 -0.464 RESID 48 (D): HA 4.490 4.490 5.143 -0.653 RESID 48 (D): CA 54.900 54.900 52.966 1.934 RESID 48 (D): CB 42.500 42.500 43.946 -1.446 RESID 48 (D): H 8.150 8.150 8.285 -0.135 RESID 49 (Q): N 118.000 118.000 121.506 -3.506 RESID 49 (Q): HA 4.910 4.910 4.679 0.231 RESID 49 (Q): CA 55.000 55.000 55.580 -0.579 RESID 49 (Q): CB 31.100 31.100 30.127 0.973 RESID 49 (Q): H 8.400 8.400 8.552 -0.152 RESID 50 (S): N 115.900 115.900 118.067 -2.167 RESID 50 (S): CA 58.200 58.200 57.992 0.208 RESID 50 (S): CB 64.700 64.700 64.099 0.601 RESID 50 (S): H 8.770 8.770 8.624 0.146 RESID 53 (P): HA 4.300 4.300 4.296 0.004 RESID 54 (F): N 126.200 126.200 121.619 4.581 RESID 54 (F): HA 4.860 4.860 4.877 -0.017 RESID 54 (F): CA 53.100 53.100 57.051 -3.951 RESID 54 (F): CB 40.400 40.400 39.948 0.452 RESID 54 (F): H 8.620 8.620 7.673 0.947 RESID 56 (T): HA 4.910 4.910 4.473 0.437 RESID 57 (K): N 123.900 123.900 124.519 -0.619 RESID 57 (K): HA 4.670 4.670 4.599 0.071 RESID 57 (K): CA 56.900 56.900 54.952 1.948 RESID 57 (K): CB 31.400 31.400 31.457 -0.057 RESID 57 (K): H 8.760 8.760 8.559 0.201 RESID 58 (S): N 113.900 113.900 118.631 -4.731 RESID 58 (S): HA 4.690 4.690 4.294 0.396 RESID 58 (S): CA 55.000 55.000 59.230 -4.230 RESID 58 (S): CB 63.000 63.000 62.402 0.598 RESID 58 (S): H 8.400 8.400 8.427 -0.027 RESID 63 (N): N 117.100 117.100 116.823 0.277 RESID 63 (N): HA 5.660 5.660 5.311 0.349 RESID 63 (N): CA 53.100 53.100 52.491 0.609 RESID 63 (N): CB 41.400 41.400 42.771 -1.371 RESID 63 (N): H 8.260 8.260 7.915 0.345 RESID 64 (I): N 120.300 120.300 119.456 0.844 RESID 64 (I): HA 4.620 4.620 4.459 0.161 RESID 64 (I): CA 61.300 61.300 61.367 -0.067 RESID 64 (I): CB 43.200 43.200 41.313 1.887 RESID 64 (I): H 8.910 8.910 8.423 0.487 RESID 65 (T): N 124.100 124.100 124.159 -0.059 RESID 65 (T): HA 5.490 5.490 5.039 0.451 RESID 65 (T): CA 61.900 61.900 61.329 0.571 RESID 65 (T): CB 70.200 70.200 70.092 0.108 RESID 65 (T): H 8.940 8.940 8.276 0.664 RESID 66 (M): N 126.700 126.700 126.951 -0.251 RESID 66 (M): HA 5.050 5.050 4.813 0.237 RESID 66 (M): CA 55.100 55.100 54.468 0.632 RESID 66 (M): CB 38.100 38.100 37.373 0.727 RESID 66 (M): H 9.200 9.200 9.012 0.188 RESID 67 (D): N 123.500 123.500 121.289 2.211 RESID 67 (D): HA 5.410 5.410 5.140 0.270 RESID 67 (D): CA 53.000 53.000 53.019 -0.019 RESID 67 (D): CB 43.500 43.500 45.373 -1.873 RESID 67 (D): H 7.720 7.720 8.112 -0.392 RESID 68 (F): N 116.900 116.900 118.301 -1.401 RESID 68 (F): HA 4.830 4.830 5.097 -0.267 RESID 68 (F): CA 57.000 57.000 55.977 1.023 RESID 68 (F): CB 43.000 43.000 42.124 0.876 RESID 68 (F): H 9.130 9.130 8.697 0.433 RESID 69 (H): N 120.400 120.400 121.134 -0.734 RESID 69 (H): HA 5.430 5.430 5.023 0.407 RESID 69 (H): CA 55.200 55.200 54.340 0.860 RESID 69 (H): CB 35.100 35.100 31.082 4.018 RESID 69 (H): H 9.350 9.350 9.320 0.030 RESID 70 (V): N 124.900 124.900 117.750 7.150 RESID 70 (V): HA 4.440 4.440 4.734 -0.294 RESID 70 (V): CA 62.000 62.000 59.805 2.195 RESID 70 (V): CB 34.300 34.300 32.844 1.456 RESID 70 (V): H 9.610 9.610 8.330 1.280 RESID 71 (W): N 129.500 129.500 126.265 3.235 RESID 71 (W): HA 4.940 4.940 5.125 -0.185 RESID 71 (W): CA 55.800 55.800 56.100 -0.300 RESID 71 (W): CB 31.000 31.000 32.741 -1.741 RESID 71 (W): H 8.790 8.790 8.809 -0.019 RESID 72 (G): CA 44.400 44.400 45.515 -1.115 RESID 73 (G): N 105.500 105.500 107.025 -1.525 RESID 73 (G): CA 44.800 44.800 45.516 -0.716 RESID 73 (G): H 8.710 8.710 7.979 0.731 RESID 74 (T): N 114.200 114.200 113.421 0.779 RESID 74 (T): HA 4.460 4.460 4.485 -0.025 RESID 74 (T): CA 62.700 62.700 61.860 0.840 RESID 74 (T): CB 70.000 70.000 69.759 0.241 RESID 74 (T): H 9.010 9.010 7.903 1.107 RESID 75 (T): N 110.800 110.800 116.086 -5.286 RESID 75 (T): CA 59.100 59.100 60.218 -1.118 RESID 75 (T): H 7.960 7.960 7.921 0.039 RESID 76 (R): CA 60.300 60.300 59.068 1.232 RESID 76 (R): CB 29.600 29.600 29.362 0.238 RESID 77 (A): N 120.500 120.500 121.173 -0.673 RESID 77 (A): HA 4.020 4.020 4.380 -0.360 RESID 77 (A): CA 55.400 55.400 54.645 0.756 RESID 77 (A): CB 18.700 18.700 18.125 0.575 RESID 77 (A): H 8.290 8.290 8.522 -0.232 RESID 78 (E): N 118.800 118.800 119.280 -0.480 RESID 78 (E): HA 4.040 4.040 4.128 -0.088 RESID 78 (E): CA 59.700 59.700 58.484 1.216 RESID 78 (E): CB 30.500 30.500 29.224 1.276 RESID 78 (E): H 7.930 7.930 7.921 0.009 RESID 79 (A): N 119.700 119.700 121.912 -2.212 RESID 79 (A): HA 3.880 3.880 4.153 -0.273 RESID 79 (A): CA 55.500 55.500 55.128 0.372 RESID 79 (A): CB 18.400 18.400 18.339 0.061 RESID 79 (A): H 7.470 7.470 7.461 0.009 RESID 80 (Q): N 120.700 120.700 118.385 2.315 RESID 80 (Q): HA 3.830 3.830 4.176 -0.346 RESID 80 (Q): CA 59.200 59.200 58.568 0.632 RESID 80 (Q): CB 28.700 28.700 28.836 -0.136 RESID 80 (Q): H 8.690 8.690 8.447 0.243 RESID 81 (D): N 123.100 123.100 121.526 1.574 RESID 81 (D): HA 4.370 4.370 4.373 -0.003 RESID 81 (D): CA 58.500 58.500 57.540 0.960 RESID 81 (D): CB 40.300 40.300 40.885 -0.584 RESID 81 (D): H 8.480 8.480 8.031 0.449 RESID 82 (I): N 119.300 119.300 116.543 2.757 RESID 82 (I): HA 3.540 3.540 3.747 -0.207 RESID 82 (I): CA 66.700 66.700 64.993 1.707 RESID 82 (I): CB 38.500 38.500 37.401 1.099 RESID 82 (I): H 8.340 8.340 8.045 0.295 RESID 83 (S): N 114.800 114.800 117.147 -2.347 RESID 83 (S): HA 4.560 4.560 4.055 0.505 RESID 83 (S): CA 63.500 63.500 61.840 1.660 RESID 83 (S): H 7.880 7.880 7.951 -0.071 RESID 84 (S): N 117.400 117.400 118.519 -1.119 RESID 84 (S): HA 4.400 4.400 4.202 0.198 RESID 84 (S): CA 58.100 58.100 61.756 -3.656 RESID 84 (S): H 8.320 8.320 8.327 -0.007 RESID 85 (R): N 121.100 121.100 120.602 0.498 RESID 85 (R): HA 4.090 4.090 4.305 -0.215 RESID 85 (R): CA 58.700 58.700 57.501 1.199 RESID 85 (R): H 7.780 7.780 8.502 -0.722 RESID 86 (V): N 121.200 121.200 121.075 0.125 RESID 86 (V): HA 3.360 3.360 3.688 -0.328 RESID 86 (V): CA 67.500 67.500 66.338 1.161 RESID 86 (V): CB 31.000 31.000 31.766 -0.766 RESID 86 (V): H 8.190 8.190 8.457 -0.267 RESID 87 (L): N 117.500 117.500 120.337 -2.837 RESID 87 (L): HA 3.690 3.690 3.953 -0.263 RESID 87 (L): CA 58.300 58.300 58.368 -0.068 RESID 87 (L): CB 41.300 41.300 41.440 -0.140 RESID 87 (L): H 7.330 7.330 8.241 -0.911 RESID 88 (E): N 118.500 118.500 119.595 -1.095 RESID 88 (E): HA 3.620 3.620 3.877 -0.257 RESID 88 (E): CA 59.100 59.100 59.008 0.092 RESID 88 (E): CB 30.600 30.600 29.466 1.134 RESID 88 (E): H 7.810 7.810 8.059 -0.249 RESID 89 (A): N 121.800 121.800 121.326 0.474 RESID 89 (A): HA 3.060 3.060 3.919 -0.859 RESID 89 (A): CA 54.400 54.400 54.801 -0.401 RESID 89 (A): CB 20.200 20.200 18.984 1.216 RESID 89 (A): H 7.820 7.820 7.712 0.108 RESID 90 (L): N 113.600 113.600 118.425 -4.825 RESID 90 (L): HA 4.020 4.020 4.371 -0.351 RESID 90 (L): CA 57.200 57.200 57.938 -0.738 RESID 90 (L): CB 43.700 43.700 42.323 1.377 RESID 90 (L): H 7.570 7.570 7.962 -0.392 RESID 91 (T): N 102.400 102.400 110.014 -7.614 RESID 91 (T): HA 4.510 4.510 4.437 0.073 RESID 91 (T): CA 61.500 61.500 62.861 -1.361 RESID 91 (T): CB 71.300 71.300 68.754 2.546 RESID 91 (T): H 7.280 7.280 7.691 -0.411 RESID 92 (Y): N 123.600 123.600 124.482 -0.882 RESID 92 (Y): HA 4.330 4.330 4.352 -0.022 RESID 92 (Y): CA 59.700 59.700 59.401 0.298 RESID 92 (Y): CB 37.600 37.600 39.261 -1.661 RESID 92 (Y): H 7.900 7.900 7.883 0.017 RESID 93 (K): N 117.500 117.500 119.934 -2.434 RESID 93 (K): HA 4.550 4.550 4.519 0.031 RESID 93 (K): CA 53.700 53.700 52.741 0.959 RESID 93 (K): CB 33.500 33.500 33.291 0.209 RESID 93 (K): H 7.000 7.000 7.477 -0.477 RESID 94 (P): HA 4.370 4.370 4.410 -0.040 RESID 94 (P): CA 63.600 63.600 62.064 1.536 RESID 94 (P): CB 32.700 32.700 32.631 0.069 RESID 95 (L): N 125.400 125.400 122.723 2.677 RESID 95 (L): HA 4.620 4.620 4.428 0.192 RESID 95 (L): CA 53.800 53.800 54.836 -1.036 RESID 95 (L): CB 43.600 43.600 39.594 4.006 RESID 95 (L): H 8.380 8.380 8.726 -0.346 RESID 96 (M): N 123.100 123.100 122.797 0.303 RESID 96 (M): HA 5.480 5.480 5.142 0.338 RESID 96 (M): CA 55.200 55.200 54.739 0.461 RESID 96 (M): CB 37.200 37.200 36.964 0.236 RESID 96 (M): H 8.480 8.480 8.325 0.155 RESID 97 (F): N 122.900 122.900 125.471 -2.571 RESID 97 (F): HA 4.390 4.390 4.915 -0.525 RESID 97 (F): CA 60.300 60.300 58.220 2.080 RESID 97 (F): CB 43.100 43.100 41.441 1.659 RESID 97 (F): H 8.640 8.640 9.070 -0.430 RESID 98 (E): N 125.300 125.300 124.485 0.815 RESID 98 (E): HA 3.430 3.430 3.656 -0.226 RESID 98 (E): CA 58.200 58.200 58.086 0.114 RESID 98 (E): CB 28.400 28.400 28.183 0.217 RESID 98 (E): H 8.640 8.640 8.578 0.062 RESID 99 (G): N 107.100 107.100 108.407 -1.307 RESID 99 (G): CA 45.700 45.700 44.492 1.208 RESID 99 (G): H 8.250 8.250 7.815 0.435 RESID 100 (F): N 120.200 120.200 119.695 0.505 RESID 100 (F): HA 4.730 4.730 4.588 0.142 RESID 100 (F): CA 57.900 57.900 56.026 1.874 RESID 100 (F): CB 43.000 43.000 41.170 1.830 RESID 100 (F): H 8.310 8.310 7.314 0.996 RESID 101 (T): N 116.100 116.100 118.776 -2.676 RESID 101 (T): HA 4.970 4.970 4.813 0.157 RESID 101 (T): CA 61.900 61.900 61.536 0.364 RESID 101 (T): CB 71.400 71.400 70.950 0.450 RESID 101 (T): H 8.250 8.250 8.348 -0.098 RESID 102 (F): N 123.200 123.200 125.364 -2.164 RESID 102 (F): HA 5.610 5.610 5.098 0.512 RESID 102 (F): CA 55.600 55.600 55.568 0.032 RESID 102 (F): CB 42.600 42.600 41.174 1.426 RESID 102 (F): H 8.840 8.840 8.259 0.581 RESID 103 (V): N 120.000 120.000 122.777 -2.777 RESID 103 (V): HA 4.500 4.500 4.451 0.049 RESID 103 (V): CA 61.200 61.200 61.063 0.137 RESID 103 (V): CB 35.200 35.200 34.623 0.577 RESID 103 (V): H 8.460 8.460 9.297 -0.837 RESID 104 (A): N 130.400 130.400 130.252 0.148 RESID 104 (A): HA 3.840 3.840 4.673 -0.833 RESID 104 (A): CA 52.400 52.400 51.546 0.854 RESID 104 (A): CB 17.800 17.800 19.912 -2.112 RESID 104 (A): H 9.210 9.210 8.707 0.503 RESID 105 (K): N 127.100 127.100 125.186 1.914 RESID 105 (K): HA 4.230 4.230 4.530 -0.300 RESID 105 (K): CA 56.200 56.200 54.597 1.603 RESID 105 (K): H 8.670 8.670 8.493 0.177 RESID 112 (V): HA 4.500 4.500 4.339 0.161 RESID 112 (V): CA 62.200 62.200 61.786 0.414 RESID 112 (V): CB 33.500 33.500 32.928 0.572 RESID 113 (I): N 125.200 125.200 128.560 -3.360 RESID 113 (I): HA 4.520 4.520 4.429 0.091 RESID 113 (I): CA 59.900 59.900 60.432 -0.532 RESID 113 (I): CB 41.700 41.700 40.931 0.769 RESID 113 (I): H 8.760 8.760 8.103 0.657 RESID 114 (T): N 119.000 119.000 120.735 -1.735 RESID 114 (T): HA 4.560 4.560 4.609 -0.049 RESID 114 (T): CA 62.300 62.300 61.102 1.198 RESID 114 (T): CB 69.400 69.400 69.263 0.137 RESID 114 (T): H 8.380 8.380 8.267 0.113 RESID 115 (D): N 126.200 126.200 127.007 -0.807 RESID 115 (D): HA 4.650 4.650 4.928 -0.278 RESID 115 (D): CA 54.500 54.500 53.951 0.549 RESID 115 (D): CB 43.300 43.300 42.307 0.993 RESID 115 (D): H 8.920 8.920 8.670 0.250 RESID 116 (T): HA 3.990 3.990 4.222 -0.232 RESID 116 (T): CA 64.800 64.800 63.861 0.939 RESID 116 (T): CB 69.200 69.200 69.336 -0.136 RESID 117 (D): N 120.500 120.500 120.037 0.463 RESID 117 (D): CA 54.800 54.800 53.507 1.293 RESID 117 (D): CB 39.700 39.700 41.036 -1.336 RESID 117 (D): H 8.360 8.360 8.211 0.149 RESID 118 (G): N 108.600 108.600 107.604 0.996 RESID 118 (G): CA 45.800 45.800 45.227 0.573 RESID 118 (G): H 8.310 8.310 8.242 0.068 RESID 119 (V): N 118.600 118.600 118.640 -0.040 RESID 119 (V): HA 4.200 4.200 4.234 -0.035 RESID 119 (V): CA 63.200 63.200 60.764 2.437 RESID 119 (V): CB 36.000 36.000 33.075 2.925 RESID 119 (V): H 8.500 8.500 7.427 1.073 RESID 120 (T): N 123.300 123.300 117.607 5.693 RESID 120 (T): HA 4.030 4.030 4.293 -0.263 RESID 120 (T): CA 64.800 64.800 63.316 1.484 RESID 120 (T): CB 68.400 68.400 69.834 -1.434 RESID 120 (T): H 9.700 9.700 8.422 1.278 RESID 121 (K): N 125.500 125.500 128.105 -2.605 RESID 121 (K): HA 4.550 4.550 4.718 -0.168 RESID 121 (K): CA 54.300 54.300 54.982 -0.682 RESID 121 (K): H 8.650 8.650 8.385 0.265 RESID 122 (H): N 121.400 121.400 120.342 1.058 RESID 122 (H): HA 5.080 5.080 4.952 0.128 RESID 122 (H): CA 51.600 51.600 54.511 -2.911 RESID 122 (H): CB 31.600 31.600 30.174 1.427 RESID 122 (H): H 8.580 8.580 8.379 0.201 RESID 123 (G): N 114.000 114.000 111.489 2.511 RESID 123 (G): CA 44.200 44.200 44.189 0.011 RESID 123 (G): H 10.010 10.010 8.412 1.598 RESID 124 (I): N 124.000 124.000 125.962 -1.962 RESID 124 (I): HA 4.480 4.480 4.730 -0.250 RESID 124 (I): CA 60.700 60.700 58.760 1.940 RESID 124 (I): CB 41.100 41.100 40.163 0.938 RESID 124 (I): H 8.740 8.740 8.476 0.264 RESID 125 (I): N 126.200 126.200 127.835 -1.635 RESID 125 (I): HA 4.780 4.780 4.350 0.430 RESID 125 (I): CA 60.100 60.100 60.025 0.075 RESID 125 (I): CB 41.800 41.800 40.895 0.905 RESID 125 (I): H 8.640 8.640 8.853 -0.213 RESID 126 (K): N 126.300 126.300 128.230 -1.930 RESID 126 (K): HA 5.410 5.410 4.739 0.671 RESID 126 (K): CA 55.600 55.600 54.435 1.165 RESID 126 (K): CB 36.100 36.100 34.748 1.352 RESID 126 (K): H 8.990 8.990 8.488 0.502 RESID 127 (V): N 126.300 126.300 124.861 1.439 RESID 127 (V): HA 4.560 4.560 4.329 0.231 RESID 127 (V): CA 61.100 61.100 59.368 1.732 RESID 127 (V): CB 36.000 36.000 35.638 0.362 RESID 127 (V): H 8.880 8.880 8.907 -0.027 RESID 128 (R): N 126.600 126.600 126.472 0.128 RESID 128 (R): HA 4.960 4.960 4.881 0.079 RESID 128 (R): CA 55.600 55.600 54.825 0.775 RESID 128 (R): CB 32.600 32.600 32.651 -0.051 RESID 128 (R): H 8.720 8.720 8.293 0.427 RESID 129 (F): N 125.700 125.700 122.085 3.615 RESID 129 (F): HA 5.610 5.610 5.576 0.034 RESID 129 (F): CA 56.600 56.600 56.146 0.454 RESID 129 (F): CB 42.400 42.400 42.906 -0.506 RESID 129 (F): H 9.720 9.720 9.235 0.485 RESID 130 (T): N 114.700 114.700 116.831 -2.131 RESID 130 (T): HA 5.070 5.070 5.020 0.050 RESID 130 (T): CA 61.800 61.800 62.184 -0.383 RESID 130 (T): CB 71.100 71.100 72.689 -1.589 RESID 130 (T): H 9.100 9.100 9.321 -0.221 RESID 131 (I): N 123.000 123.000 126.401 -3.401 RESID 131 (I): CA 61.400 61.400 58.696 2.704 RESID 131 (I): H 8.400 8.400 8.569 -0.169 N HA C CA CB H RESID 5 (L): ----- ----- ----- 1.557 -1.909 ----- RESID 6 (A): 0.979 -0.946 ----- -0.444 0.968 0.710 RESID 7 (S): -1.948 -0.146 ----- 1.094 ----- 0.227 RESID 8 (R): 2.368 -0.162 ----- 0.901 -0.282 -0.317 RESID 9 (A): -1.226 0.079 ----- 0.720 2.272 -0.173 RESID 10 (L): -0.038 -1.063 ----- 0.305 -0.789 0.661 RESID 11 (Q): 0.974 -0.625 ----- 2.136 -0.317 -0.838 RESID 12 (K): -3.588 -0.468 ----- -0.333 0.549 -0.051 RESID 13 (A): -0.931 -0.055 ----- 0.377 1.314 0.846 RESID 14 (T): -3.993 -0.626 ----- 0.776 0.151 0.281 RESID 15 (V): 4.166 -0.326 ----- 2.331 0.762 -0.573 RESID 16 (E): -3.426 0.145 ----- -0.034 -0.274 -0.661 RESID 17 (N): 1.690 -0.524 ----- 1.126 0.007 -0.092 RESID 18 (L): -1.075 -0.303 ----- 1.871 0.846 -0.150 RESID 19 (E): -2.687 0.429 ----- 0.554 0.362 0.485 RESID 20 (S): -4.178 0.026 ----- -1.268 ----- -0.657 RESID 21 (Y): 1.043 0.727 ----- 0.789 -0.594 -0.401 RESID 22 (Q): 2.480 0.036 ----- 0.998 0.831 0.462 RESID 23 (P): ----- -0.196 ----- ----- ----- ----- RESID 24 (L): -4.658 0.159 ----- 1.007 1.379 -0.993 RESID 25 (M): 1.044 0.366 ----- -2.513 -3.762 0.290 RESID 26 (E): 0.134 -0.100 ----- 1.271 0.576 0.012 RESID 27 (M): -3.567 -0.115 ----- 1.250 1.656 0.419 RESID 28 (V): -11.094 -0.028 ----- -1.469 2.353 -0.850 RESID 29 (N): -8.432 -0.076 ----- 2.027 0.592 -0.129 RESID 30 (Q): -9.327 -0.049 ----- 1.294 1.562 -1.134 RESID 31 (V): 0.600 -0.173 ----- 1.065 2.107 1.039 RESID 32 (T): -2.917 0.092 ----- -0.827 -0.453 0.118 RESID 33 (E): ----- ----- ----- ----- ----- -0.782 RESID 35 (P): ----- -0.504 ----- ----- ----- ----- RESID 36 (G): -0.936 ----- ----- -1.068 ----- -0.155 RESID 37 (K): ----- -0.533 ----- 1.778 0.923 -1.055 RESID 38 (D): -4.114 -0.067 ----- 0.581 0.200 0.282 RESID 39 (D): 2.752 0.517 ----- 1.181 -0.000 -0.362 RESID 40 (P): ----- -0.239 ----- -0.159 -0.207 ----- RESID 41 (Y): -1.892 -0.109 ----- -0.618 -0.093 -0.351 RESID 42 (P): ----- 0.519 ----- -0.452 3.285 ----- RESID 43 (Y): -5.330 0.354 ----- 0.600 -0.139 -0.169 RESID 44 (V): -1.641 0.736 ----- 0.079 0.203 0.062 RESID 45 (V): 6.167 0.041 ----- 1.120 -0.215 1.200 RESID 46 (I): 3.758 -1.007 ----- 1.837 1.028 0.119 RESID 47 (G): 3.303 ----- ----- -0.659 ----- -0.674 RESID 48 (D): -0.464 -0.653 ----- 1.934 -1.446 -0.135 RESID 49 (Q): -3.506 0.231 ----- -0.579 0.973 -0.152 RESID 50 (S): -2.167 ----- ----- 0.208 0.601 0.146 RESID 53 (P): ----- 0.004 ----- ----- ----- ----- RESID 54 (F): 4.581 -0.017 ----- -3.951 0.452 0.947 RESID 56 (T): ----- 0.437 ----- ----- ----- ----- RESID 57 (K): -0.619 0.071 ----- 1.948 -0.057 0.201 RESID 58 (S): -4.731 0.396 ----- -4.230 0.598 -0.027 RESID 63 (N): 0.277 0.349 ----- 0.609 -1.371 0.345 RESID 64 (I): 0.844 0.161 ----- -0.067 1.887 0.487 RESID 65 (T): -0.059 0.451 ----- 0.571 0.108 0.664 RESID 66 (M): -0.251 0.237 ----- 0.632 0.727 0.188 RESID 67 (D): 2.211 0.270 ----- -0.019 -1.873 -0.392 RESID 68 (F): -1.401 -0.267 ----- 1.023 0.876 0.433 RESID 69 (H): -0.734 0.407 ----- 0.860 4.018 0.030 RESID 70 (V): 7.150 -0.294 ----- 2.195 1.456 1.280 RESID 71 (W): 3.235 -0.185 ----- -0.300 -1.741 -0.019 RESID 72 (G): ----- ----- ----- -1.115 ----- ----- RESID 73 (G): -1.525 ----- ----- -0.716 ----- 0.731 RESID 74 (T): 0.779 -0.025 ----- 0.840 0.241 1.107 RESID 75 (T): -5.286 ----- ----- -1.118 ----- 0.039 RESID 76 (R): ----- ----- ----- 1.232 0.238 ----- RESID 77 (A): -0.673 -0.360 ----- 0.756 0.575 -0.232 RESID 78 (E): -0.480 -0.088 ----- 1.216 1.276 0.009 RESID 79 (A): -2.212 -0.273 ----- 0.372 0.061 0.009 RESID 80 (Q): 2.315 -0.346 ----- 0.632 -0.136 0.243 RESID 81 (D): 1.574 -0.003 ----- 0.960 -0.584 0.449 RESID 82 (I): 2.757 -0.207 ----- 1.707 1.099 0.295 RESID 83 (S): -2.347 0.505 ----- 1.660 ----- -0.071 RESID 84 (S): -1.119 0.198 ----- -3.656 ----- -0.007 RESID 85 (R): 0.498 -0.215 ----- 1.199 ----- -0.722 RESID 86 (V): 0.125 -0.328 ----- 1.161 -0.766 -0.267 RESID 87 (L): -2.837 -0.263 ----- -0.068 -0.140 -0.911 RESID 88 (E): -1.095 -0.257 ----- 0.092 1.134 -0.249 RESID 89 (A): 0.474 -0.859 ----- -0.401 1.216 0.108 RESID 90 (L): -4.825 -0.351 ----- -0.738 1.377 -0.392 RESID 91 (T): -7.614 0.073 ----- -1.361 2.546 -0.411 RESID 92 (Y): -0.882 -0.022 ----- 0.298 -1.661 0.017 RESID 93 (K): -2.434 0.031 ----- 0.959 0.209 -0.477 RESID 94 (P): ----- -0.040 ----- 1.536 0.069 ----- RESID 95 (L): 2.677 0.192 ----- -1.036 4.006 -0.346 RESID 96 (M): 0.303 0.338 ----- 0.461 0.236 0.155 RESID 97 (F): -2.571 -0.525 ----- 2.080 1.659 -0.430 RESID 98 (E): 0.815 -0.226 ----- 0.114 0.217 0.062 RESID 99 (G): -1.307 ----- ----- 1.208 ----- 0.435 RESID 100 (F): 0.505 0.142 ----- 1.874 1.830 0.996 RESID 101 (T): -2.676 0.157 ----- 0.364 0.450 -0.098 RESID 102 (F): -2.164 0.512 ----- 0.032 1.426 0.581 RESID 103 (V): -2.777 0.049 ----- 0.137 0.577 -0.837 RESID 104 (A): 0.148 -0.833 ----- 0.854 -2.112 0.503 RESID 105 (K): 1.914 -0.300 ----- 1.603 ----- 0.177 RESID 112 (V): ----- 0.161 ----- 0.414 0.572 ----- RESID 113 (I): -3.360 0.091 ----- -0.532 0.769 0.657 RESID 114 (T): -1.735 -0.049 ----- 1.198 0.137 0.113 RESID 115 (D): -0.807 -0.278 ----- 0.549 0.993 0.250 RESID 116 (T): ----- -0.232 ----- 0.939 -0.136 ----- RESID 117 (D): 0.463 ----- ----- 1.293 -1.336 0.149 RESID 118 (G): 0.996 ----- ----- 0.573 ----- 0.068 RESID 119 (V): -0.040 -0.035 ----- 2.437 2.925 1.073 RESID 120 (T): 5.693 -0.263 ----- 1.484 -1.434 1.278 RESID 121 (K): -2.605 -0.168 ----- -0.682 ----- 0.265 RESID 122 (H): 1.058 0.128 ----- -2.911 1.427 0.201 RESID 123 (G): 2.511 ----- ----- 0.011 ----- 1.598 RESID 124 (I): -1.962 -0.250 ----- 1.940 0.938 0.264 RESID 125 (I): -1.635 0.430 ----- 0.075 0.905 -0.213 RESID 126 (K): -1.930 0.671 ----- 1.165 1.352 0.502 RESID 127 (V): 1.439 0.231 ----- 1.732 0.362 -0.027 RESID 128 (R): 0.128 0.079 ----- 0.775 -0.051 0.427 RESID 129 (F): 3.615 0.034 ----- 0.454 -0.506 0.485 RESID 130 (T): -2.131 0.050 ----- -0.383 -1.589 -0.221 RESID 131 (I): -3.401 ----- ----- 2.704 ----- -0.169 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 99 Average Difference: 0.756 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 114 Average Difference: 0.032 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 108 Average Difference: -0.444 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 93 Average Difference: -0.419 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 101 Average Difference: -0.077 +/- 0.547 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.426 -0.186 RESID 3 (W): CB 29.900 29.900 27.290 2.610 RESID 5 (L): CA 57.800 57.800 57.225 0.575 RESID 5 (L): CB 39.700 39.700 41.528 -1.828 RESID 6 (A): N 122.500 122.500 121.547 0.953 RESID 6 (A): HA 2.980 2.980 3.953 -0.973 RESID 6 (A): CA 54.700 54.700 54.439 0.261 RESID 6 (A): CB 18.800 18.800 17.814 0.986 RESID 6 (A): H 8.150 8.150 8.180 -0.030 RESID 7 (S): N 112.300 112.300 114.736 -2.436 RESID 7 (S): HA 3.660 3.660 4.116 -0.456 RESID 7 (S): CA 62.300 62.300 61.486 0.814 RESID 7 (S): H 7.910 7.910 7.783 0.127 RESID 8 (R): N 122.300 122.300 121.035 1.265 RESID 8 (R): HA 3.950 3.950 4.056 -0.106 RESID 8 (R): CA 58.600 58.600 57.669 0.931 RESID 8 (R): CB 29.800 29.800 29.815 -0.015 RESID 8 (R): H 7.390 7.390 7.377 0.013 RESID 9 (A): N 121.500 121.500 122.151 -0.651 RESID 9 (A): HA 3.870 3.870 3.727 0.143 RESID 9 (A): CA 55.000 55.000 54.236 0.764 RESID 9 (A): CB 19.200 19.200 16.865 2.335 RESID 9 (A): H 7.720 7.720 7.986 -0.266 RESID 10 (L): N 119.000 119.000 118.729 0.271 RESID 10 (L): HA 2.910 2.910 3.856 -0.946 RESID 10 (L): CA 57.600 57.600 57.504 0.096 RESID 10 (L): CB 40.000 40.000 40.390 -0.390 RESID 10 (L): H 7.940 7.940 7.160 0.780 RESID 11 (Q): N 119.300 119.300 118.058 1.242 RESID 11 (Q): HA 3.350 3.350 3.830 -0.480 RESID 11 (Q): CA 60.700 60.700 58.808 1.892 RESID 11 (Q): CB 28.000 28.000 28.094 -0.094 RESID 11 (Q): H 7.390 7.390 7.888 -0.498 RESID 12 (K): N 116.200 116.200 120.199 -3.999 RESID 12 (K): HA 3.620 3.620 4.035 -0.415 RESID 12 (K): CA 58.300 58.300 59.096 -0.796 RESID 12 (K): CB 31.800 31.800 32.070 -0.270 RESID 12 (K): H 7.470 7.470 7.524 -0.054 RESID 13 (A): N 121.700 121.700 121.786 -0.086 RESID 13 (A): HA 4.170 4.170 4.235 -0.065 RESID 13 (A): CA 55.400 55.400 55.137 0.263 RESID 13 (A): CB 19.600 19.600 18.216 1.383 RESID 13 (A): H 8.560 8.560 7.737 0.823 RESID 14 (T): N 108.700 108.700 114.362 -5.662 RESID 14 (T): HA 3.650 3.650 4.152 -0.502 RESID 14 (T): CA 66.500 66.500 65.909 0.591 RESID 14 (T): CB 69.300 69.300 68.755 0.545 RESID 14 (T): H 8.210 8.210 8.136 0.074 RESID 15 (V): N 122.600 122.600 121.407 1.193 RESID 15 (V): HA 3.400 3.400 3.842 -0.442 RESID 15 (V): CA 68.400 68.400 66.742 1.658 RESID 15 (V): CB 31.500 31.500 31.208 0.292 RESID 15 (V): H 7.570 7.570 8.098 -0.528 RESID 16 (E): N 117.400 117.400 120.418 -3.018 RESID 16 (E): HA 4.170 4.170 4.077 0.093 RESID 16 (E): CA 59.700 59.700 59.645 0.055 RESID 16 (E): CB 29.200 29.200 29.493 -0.293 RESID 16 (E): H 7.560 7.560 8.346 -0.786 RESID 17 (N): N 120.900 120.900 119.260 1.640 RESID 17 (N): HA 4.230 4.230 4.647 -0.417 RESID 17 (N): CA 57.200 57.200 56.565 0.635 RESID 17 (N): CB 37.900 37.900 38.754 -0.854 RESID 17 (N): H 8.150 8.150 8.146 0.004 RESID 18 (L): N 119.500 119.500 118.794 0.706 RESID 18 (L): HA 3.920 3.920 4.294 -0.374 RESID 18 (L): CA 60.100 60.100 57.786 2.314 RESID 18 (L): CB 42.600 42.600 41.740 0.860 RESID 18 (L): H 8.500 8.500 8.314 0.186 RESID 19 (E): N 112.100 112.100 116.224 -4.124 RESID 19 (E): HA 4.600 4.600 4.248 0.352 RESID 19 (E): CA 58.700 58.700 57.798 0.902 RESID 19 (E): CB 30.200 30.200 29.844 0.356 RESID 19 (E): H 8.450 8.450 8.077 0.373 RESID 20 (S): N 110.300 110.300 115.446 -5.146 RESID 20 (S): HA 4.490 4.490 4.462 0.028 RESID 20 (S): CA 58.600 58.600 60.621 -2.021 RESID 20 (S): H 7.570 7.570 7.736 -0.166 RESID 21 (Y): N 125.300 125.300 124.685 0.615 RESID 21 (Y): HA 4.580 4.580 4.035 0.545 RESID 21 (Y): CA 57.700 57.700 55.919 1.781 RESID 21 (Y): CB 37.400 37.400 37.627 -0.227 RESID 21 (Y): H 7.560 7.560 7.983 -0.423 RESID 22 (Q): N 130.000 130.000 127.464 2.536 RESID 22 (Q): HA 3.850 3.850 3.873 -0.023 RESID 22 (Q): CA 60.800 60.800 59.622 1.178 RESID 22 (Q): CB 26.300 26.300 26.012 0.288 RESID 22 (Q): H 8.710 8.710 7.896 0.814 RESID 23 (P): HA 4.010 4.010 4.121 -0.111 RESID 24 (L): N 112.400 112.400 118.294 -5.894 RESID 24 (L): HA 4.210 4.210 3.918 0.292 RESID 24 (L): CA 57.300 57.300 58.146 -0.846 RESID 24 (L): CB 43.100 43.100 41.648 1.452 RESID 24 (L): H 6.720 6.720 7.931 -1.211 RESID 25 (M): N 116.900 116.900 114.337 2.563 RESID 25 (M): HA 4.510 4.510 4.407 0.103 RESID 25 (M): CA 55.900 55.900 58.144 -2.244 RESID 25 (M): CB 29.100 29.100 32.032 -2.932 RESID 25 (M): H 7.620 7.620 7.787 -0.167 RESID 26 (E): N 116.100 116.100 118.477 -2.377 RESID 26 (E): HA 4.140 4.140 4.239 -0.099 RESID 26 (E): CA 58.400 58.400 57.856 0.544 RESID 26 (E): CB 30.300 30.300 29.402 0.898 RESID 26 (E): H 8.060 8.060 7.746 0.314 RESID 27 (M): N 115.100 115.100 117.366 -2.266 RESID 27 (M): HA 4.450 4.450 4.492 -0.042 RESID 27 (M): CA 57.000 57.000 56.273 0.727 RESID 27 (M): CB 36.500 36.500 34.844 1.656 RESID 27 (M): H 7.920 7.920 7.707 0.213 RESID 28 (V): N 107.100 107.100 116.501 -9.401 RESID 28 (V): HA 4.710 4.710 4.578 0.132 RESID 28 (V): CA 58.600 58.600 59.518 -0.918 RESID 28 (V): CB 36.500 36.500 34.959 1.541 RESID 28 (V): H 7.180 7.180 8.033 -0.853 RESID 29 (N): N 115.300 115.300 123.414 -8.114 RESID 29 (N): HA 4.700 4.700 4.802 -0.102 RESID 29 (N): CA 55.800 55.800 53.611 2.189 RESID 29 (N): CB 40.400 40.400 39.717 0.684 RESID 29 (N): H 8.670 8.670 8.543 0.127 RESID 30 (Q): N 108.900 108.900 118.088 -9.188 RESID 30 (Q): HA 4.620 4.620 4.571 0.049 RESID 30 (Q): CA 55.600 55.600 54.602 0.998 RESID 30 (Q): CB 30.400 30.400 29.568 0.832 RESID 30 (Q): H 7.190 7.190 8.206 -1.016 RESID 31 (V): N 122.000 122.000 121.332 0.668 RESID 31 (V): HA 4.910 4.910 4.774 0.136 RESID 31 (V): CA 62.600 62.600 61.727 0.873 RESID 31 (V): CB 33.800 33.800 32.149 1.651 RESID 31 (V): H 8.860 8.860 8.104 0.756 RESID 32 (T): N 119.200 119.200 122.842 -3.642 RESID 32 (T): HA 4.900 4.900 4.722 0.178 RESID 32 (T): CA 59.100 59.100 60.253 -1.153 RESID 32 (T): CB 70.100 70.100 70.710 -0.610 RESID 32 (T): H 8.910 8.910 8.791 0.119 RESID 33 (E): H 8.200 8.200 8.904 -0.704 RESID 35 (P): HA 4.120 4.120 4.434 -0.314 RESID 36 (G): N 111.100 111.100 111.025 0.075 RESID 36 (G): CA 44.700 44.700 45.940 -1.240 RESID 36 (G): H 8.570 8.570 8.381 0.189 RESID 37 (K): HA 3.820 3.820 3.077 0.743 RESID 37 (K): CA 58.800 58.800 57.079 1.721 RESID 37 (K): CB 32.600 32.600 31.090 1.510 RESID 37 (K): H 7.070 7.070 8.000 -0.930 RESID 38 (D): N 116.100 116.100 116.201 -0.101 RESID 38 (D): HA 4.570 4.570 4.566 0.004 RESID 38 (D): CA 53.500 53.500 53.608 -0.108 RESID 38 (D): CB 40.800 40.800 39.750 1.050 RESID 38 (D): H 8.250 8.250 8.368 -0.118 RESID 39 (D): N 123.300 123.300 121.575 1.725 RESID 39 (D): HA 4.450 4.450 5.075 -0.625 RESID 39 (D): CA 53.500 53.500 52.185 1.315 RESID 39 (D): CB 39.300 39.300 41.904 -2.604 RESID 39 (D): H 7.070 7.070 7.301 -0.231 RESID 40 (P): HA 4.300 4.300 4.669 -0.369 RESID 40 (P): CA 62.500 62.500 63.270 -0.770 RESID 40 (P): CB 32.100 32.100 32.531 -0.431 RESID 41 (Y): N 122.700 122.700 120.017 2.683 RESID 41 (Y): HA 4.600 4.600 4.676 -0.076 RESID 41 (Y): CA 55.100 55.100 55.760 -0.659 RESID 41 (Y): CB 37.500 37.500 38.528 -1.028 RESID 41 (Y): H 8.200 8.200 8.677 -0.477 RESID 42 (P): HA 5.600 5.600 4.764 0.836 RESID 42 (P): CA 62.500 62.500 62.446 0.054 RESID 42 (P): CB 36.100 36.100 33.164 2.936 RESID 43 (Y): N 113.000 113.000 116.019 -3.019 RESID 43 (Y): HA 5.160 5.160 4.840 0.320 RESID 43 (Y): CA 57.700 57.700 56.879 0.821 RESID 43 (Y): CB 40.900 40.900 40.276 0.624 RESID 43 (Y): H 8.640 8.640 8.626 0.014 RESID 44 (V): N 118.300 118.300 120.007 -1.707 RESID 44 (V): HA 5.500 5.500 4.938 0.562 RESID 44 (V): CA 60.800 60.800 60.955 -0.155 RESID 44 (V): CB 35.300 35.300 35.913 -0.613 RESID 44 (V): H 8.210 8.210 8.261 -0.051 RESID 45 (V): N 127.100 127.100 123.273 3.827 RESID 45 (V): HA 5.510 5.510 5.387 0.123 RESID 45 (V): CA 59.700 59.700 59.666 0.034 RESID 45 (V): CB 35.300 35.300 34.597 0.703 RESID 45 (V): H 9.960 9.960 9.383 0.577 RESID 46 (I): N 126.500 126.500 125.618 0.882 RESID 46 (I): HA 3.990 3.990 4.925 -0.935 RESID 46 (I): CA 60.900 60.900 60.453 0.447 RESID 46 (I): CB 38.200 38.200 38.833 -0.633 RESID 46 (I): H 8.160 8.160 8.648 -0.488 RESID 47 (G): N 116.200 116.200 114.243 1.957 RESID 47 (G): CA 44.900 44.900 45.574 -0.674 RESID 47 (G): H 8.100 8.100 8.789 -0.688 RESID 48 (D): N 118.000 118.000 119.808 -1.808 RESID 48 (D): HA 4.490 4.490 5.181 -0.691 RESID 48 (D): CA 54.900 54.900 53.233 1.667 RESID 48 (D): CB 42.500 42.500 44.402 -1.902 RESID 48 (D): H 8.150 8.150 8.242 -0.092 RESID 49 (Q): N 118.000 118.000 121.266 -3.266 RESID 49 (Q): HA 4.910 4.910 4.738 0.172 RESID 49 (Q): CA 55.000 55.000 55.535 -0.535 RESID 49 (Q): CB 31.100 31.100 30.095 1.005 RESID 49 (Q): H 8.400 8.400 8.930 -0.530 RESID 50 (S): N 115.900 115.900 116.694 -0.794 RESID 50 (S): CA 58.200 58.200 58.272 -0.072 RESID 50 (S): CB 64.700 64.700 64.190 0.510 RESID 50 (S): H 8.770 8.770 8.535 0.235 RESID 53 (P): HA 4.300 4.300 4.605 -0.305 RESID 54 (F): N 126.200 126.200 120.270 5.930 RESID 54 (F): HA 4.860 4.860 4.729 0.131 RESID 54 (F): CA 53.100 53.100 57.508 -4.408 RESID 54 (F): CB 40.400 40.400 40.458 -0.058 RESID 54 (F): H 8.620 8.620 8.275 0.345 RESID 56 (T): HA 4.910 4.910 4.374 0.536 RESID 57 (K): N 123.900 123.900 125.047 -1.147 RESID 57 (K): HA 4.670 4.670 4.599 0.071 RESID 57 (K): CA 56.900 56.900 56.236 0.664 RESID 57 (K): CB 31.400 31.400 32.276 -0.876 RESID 57 (K): H 8.760 8.760 8.663 0.097 RESID 58 (S): N 113.900 113.900 114.451 -0.551 RESID 58 (S): HA 4.690 4.690 4.506 0.184 RESID 58 (S): CA 55.000 55.000 58.046 -3.046 RESID 58 (S): CB 63.000 63.000 63.811 -0.811 RESID 58 (S): H 8.400 8.400 7.649 0.751 RESID 63 (N): N 117.100 117.100 116.337 0.763 RESID 63 (N): HA 5.660 5.660 5.409 0.251 RESID 63 (N): CA 53.100 53.100 52.177 0.923 RESID 63 (N): CB 41.400 41.400 41.273 0.127 RESID 63 (N): H 8.260 8.260 7.921 0.339 RESID 64 (I): N 120.300 120.300 118.884 1.416 RESID 64 (I): HA 4.620 4.620 4.503 0.117 RESID 64 (I): CA 61.300 61.300 60.331 0.969 RESID 64 (I): CB 43.200 43.200 40.565 2.635 RESID 64 (I): H 8.910 8.910 8.838 0.072 RESID 65 (T): N 124.100 124.100 124.386 -0.286 RESID 65 (T): HA 5.490 5.490 4.808 0.682 RESID 65 (T): CA 61.900 61.900 60.975 0.925 RESID 65 (T): CB 70.200 70.200 70.536 -0.336 RESID 65 (T): H 8.940 8.940 8.384 0.556 RESID 66 (M): N 126.700 126.700 124.858 1.842 RESID 66 (M): HA 5.050 5.050 4.836 0.214 RESID 66 (M): CA 55.100 55.100 53.388 1.712 RESID 66 (M): CB 38.100 38.100 37.964 0.136 RESID 66 (M): H 9.200 9.200 9.085 0.115 RESID 67 (D): N 123.500 123.500 120.562 2.938 RESID 67 (D): HA 5.410 5.410 5.022 0.388 RESID 67 (D): CA 53.000 53.000 53.364 -0.364 RESID 67 (D): CB 43.500 43.500 45.569 -2.069 RESID 67 (D): H 7.720 7.720 8.124 -0.404 RESID 68 (F): N 116.900 116.900 117.827 -0.927 RESID 68 (F): HA 4.830 4.830 5.160 -0.330 RESID 68 (F): CA 57.000 57.000 56.284 0.716 RESID 68 (F): CB 43.000 43.000 41.793 1.207 RESID 68 (F): H 9.130 9.130 9.084 0.046 RESID 69 (H): N 120.400 120.400 121.704 -1.304 RESID 69 (H): HA 5.430 5.430 5.180 0.250 RESID 69 (H): CA 55.200 55.200 54.310 0.890 RESID 69 (H): CB 35.100 35.100 31.526 3.574 RESID 69 (H): H 9.350 9.350 9.569 -0.219 RESID 70 (V): N 124.900 124.900 118.371 6.529 RESID 70 (V): HA 4.440 4.440 4.840 -0.400 RESID 70 (V): CA 62.000 62.000 59.698 2.302 RESID 70 (V): CB 34.300 34.300 34.456 -0.156 RESID 70 (V): H 9.610 9.610 8.601 1.009 RESID 71 (W): N 129.500 129.500 125.797 3.703 RESID 71 (W): HA 4.940 4.940 5.070 -0.130 RESID 71 (W): CA 55.800 55.800 55.779 0.021 RESID 71 (W): CB 31.000 31.000 32.874 -1.875 RESID 71 (W): H 8.790 8.790 9.032 -0.242 RESID 72 (G): CA 44.400 44.400 44.762 -0.362 RESID 73 (G): N 105.500 105.500 109.726 -4.226 RESID 73 (G): CA 44.800 44.800 45.587 -0.787 RESID 73 (G): H 8.710 8.710 8.556 0.154 RESID 74 (T): N 114.200 114.200 114.457 -0.257 RESID 74 (T): HA 4.460 4.460 4.545 -0.085 RESID 74 (T): CA 62.700 62.700 61.939 0.761 RESID 74 (T): CB 70.000 70.000 70.493 -0.493 RESID 74 (T): H 9.010 9.010 8.018 0.992 RESID 75 (T): N 110.800 110.800 117.555 -6.755 RESID 75 (T): CA 59.100 59.100 61.001 -1.901 RESID 75 (T): H 7.960 7.960 8.031 -0.071 RESID 76 (R): CA 60.300 60.300 59.758 0.541 RESID 76 (R): CB 29.600 29.600 30.243 -0.643 RESID 77 (A): N 120.500 120.500 120.795 -0.295 RESID 77 (A): HA 4.020 4.020 4.080 -0.060 RESID 77 (A): CA 55.400 55.400 54.525 0.875 RESID 77 (A): CB 18.700 18.700 18.123 0.577 RESID 77 (A): H 8.290 8.290 8.181 0.109 RESID 78 (E): N 118.800 118.800 118.959 -0.159 RESID 78 (E): HA 4.040 4.040 4.059 -0.019 RESID 78 (E): CA 59.700 59.700 58.969 0.731 RESID 78 (E): CB 30.500 30.500 29.211 1.289 RESID 78 (E): H 7.930 7.930 8.051 -0.121 RESID 79 (A): N 119.700 119.700 120.877 -1.177 RESID 79 (A): HA 3.880 3.880 4.037 -0.157 RESID 79 (A): CA 55.500 55.500 55.689 -0.189 RESID 79 (A): CB 18.400 18.400 18.373 0.027 RESID 79 (A): H 7.470 7.470 7.613 -0.143 RESID 80 (Q): N 120.700 120.700 118.274 2.426 RESID 80 (Q): HA 3.830 3.830 4.075 -0.245 RESID 80 (Q): CA 59.200 59.200 58.927 0.273 RESID 80 (Q): CB 28.700 28.700 28.387 0.313 RESID 80 (Q): H 8.690 8.690 7.803 0.887 RESID 81 (D): N 123.100 123.100 121.767 1.333 RESID 81 (D): HA 4.370 4.370 4.403 -0.033 RESID 81 (D): CA 58.500 58.500 58.400 0.100 RESID 81 (D): CB 40.300 40.300 40.726 -0.426 RESID 81 (D): H 8.480 8.480 8.626 -0.146 RESID 82 (I): N 119.300 119.300 117.296 2.004 RESID 82 (I): HA 3.540 3.540 3.721 -0.181 RESID 82 (I): CA 66.700 66.700 65.559 1.141 RESID 82 (I): CB 38.500 38.500 37.597 0.903 RESID 82 (I): H 8.340 8.340 8.509 -0.169 RESID 83 (S): N 114.800 114.800 117.839 -3.039 RESID 83 (S): HA 4.560 4.560 4.066 0.494 RESID 83 (S): CA 63.500 63.500 62.543 0.957 RESID 83 (S): H 7.880 7.880 7.907 -0.027 RESID 84 (S): N 117.400 117.400 118.719 -1.319 RESID 84 (S): HA 4.400 4.400 4.138 0.262 RESID 84 (S): CA 58.100 58.100 61.979 -3.879 RESID 84 (S): H 8.320 8.320 8.020 0.300 RESID 85 (R): N 121.100 121.100 121.669 -0.569 RESID 85 (R): HA 4.090 4.090 4.234 -0.144 RESID 85 (R): CA 58.700 58.700 58.875 -0.175 RESID 85 (R): H 7.780 7.780 8.154 -0.374 RESID 86 (V): N 121.200 121.200 121.059 0.141 RESID 86 (V): HA 3.360 3.360 3.730 -0.370 RESID 86 (V): CA 67.500 67.500 65.899 1.601 RESID 86 (V): CB 31.000 31.000 31.710 -0.710 RESID 86 (V): H 8.190 8.190 8.132 0.058 RESID 87 (L): N 117.500 117.500 120.844 -3.344 RESID 87 (L): HA 3.690 3.690 3.920 -0.230 RESID 87 (L): CA 58.300 58.300 58.188 0.112 RESID 87 (L): CB 41.300 41.300 40.995 0.305 RESID 87 (L): H 7.330 7.330 7.861 -0.531 RESID 88 (E): N 118.500 118.500 119.532 -1.032 RESID 88 (E): HA 3.620 3.620 3.934 -0.314 RESID 88 (E): CA 59.100 59.100 58.679 0.421 RESID 88 (E): CB 30.600 30.600 29.150 1.450 RESID 88 (E): H 7.810 7.810 8.276 -0.466 RESID 89 (A): N 121.800 121.800 121.130 0.670 RESID 89 (A): HA 3.060 3.060 3.885 -0.825 RESID 89 (A): CA 54.400 54.400 54.984 -0.584 RESID 89 (A): CB 20.200 20.200 18.838 1.362 RESID 89 (A): H 7.820 7.820 7.503 0.317 RESID 90 (L): N 113.600 113.600 115.656 -2.056 RESID 90 (L): HA 4.020 4.020 4.349 -0.329 RESID 90 (L): CA 57.200 57.200 57.153 0.047 RESID 90 (L): CB 43.700 43.700 42.027 1.673 RESID 90 (L): H 7.570 7.570 8.035 -0.465 RESID 91 (T): N 102.400 102.400 109.017 -6.617 RESID 91 (T): HA 4.510 4.510 4.403 0.107 RESID 91 (T): CA 61.500 61.500 62.256 -0.756 RESID 91 (T): CB 71.300 71.300 69.209 2.091 RESID 91 (T): H 7.280 7.280 7.516 -0.236 RESID 92 (Y): N 123.600 123.600 124.516 -0.916 RESID 92 (Y): HA 4.330 4.330 4.300 0.030 RESID 92 (Y): CA 59.700 59.700 60.192 -0.492 RESID 92 (Y): CB 37.600 37.600 39.497 -1.897 RESID 92 (Y): H 7.900 7.900 7.957 -0.057 RESID 93 (K): N 117.500 117.500 119.463 -1.963 RESID 93 (K): HA 4.550 4.550 4.454 0.096 RESID 93 (K): CA 53.700 53.700 52.597 1.103 RESID 93 (K): CB 33.500 33.500 33.795 -0.295 RESID 93 (K): H 7.000 7.000 7.351 -0.351 RESID 94 (P): HA 4.370 4.370 4.517 -0.147 RESID 94 (P): CA 63.600 63.600 62.307 1.293 RESID 94 (P): CB 32.700 32.700 32.636 0.064 RESID 95 (L): N 125.400 125.400 124.437 0.963 RESID 95 (L): HA 4.620 4.620 4.456 0.164 RESID 95 (L): CA 53.800 53.800 54.247 -0.447 RESID 95 (L): CB 43.600 43.600 40.005 3.595 RESID 95 (L): H 8.380 8.380 8.518 -0.138 RESID 96 (M): N 123.100 123.100 122.438 0.662 RESID 96 (M): HA 5.480 5.480 4.833 0.647 RESID 96 (M): CA 55.200 55.200 54.960 0.240 RESID 96 (M): CB 37.200 37.200 37.099 0.101 RESID 96 (M): H 8.480 8.480 8.157 0.323 RESID 97 (F): N 122.900 122.900 123.211 -0.311 RESID 97 (F): HA 4.390 4.390 4.988 -0.598 RESID 97 (F): CA 60.300 60.300 58.077 2.223 RESID 97 (F): CB 43.100 43.100 41.288 1.812 RESID 97 (F): H 8.640 8.640 9.049 -0.409 RESID 98 (E): N 125.300 125.300 124.381 0.919 RESID 98 (E): HA 3.430 3.430 3.621 -0.191 RESID 98 (E): CA 58.200 58.200 58.054 0.145 RESID 98 (E): CB 28.400 28.400 28.543 -0.143 RESID 98 (E): H 8.640 8.640 8.743 -0.103 RESID 99 (G): N 107.100 107.100 106.142 0.958 RESID 99 (G): CA 45.700 45.700 44.662 1.038 RESID 99 (G): H 8.250 8.250 7.462 0.788 RESID 100 (F): N 120.200 120.200 121.213 -1.013 RESID 100 (F): HA 4.730 4.730 4.688 0.042 RESID 100 (F): CA 57.900 57.900 56.130 1.770 RESID 100 (F): CB 43.000 43.000 40.852 2.148 RESID 100 (F): H 8.310 8.310 8.065 0.245 RESID 101 (T): N 116.100 116.100 118.664 -2.564 RESID 101 (T): HA 4.970 4.970 4.265 0.705 RESID 101 (T): CA 61.900 61.900 61.277 0.623 RESID 101 (T): CB 71.400 71.400 70.521 0.879 RESID 101 (T): H 8.250 8.250 8.409 -0.159 RESID 102 (F): N 123.200 123.200 122.740 0.460 RESID 102 (F): HA 5.610 5.610 4.875 0.735 RESID 102 (F): CA 55.600 55.600 56.142 -0.542 RESID 102 (F): CB 42.600 42.600 40.756 1.844 RESID 102 (F): H 8.840 8.840 8.305 0.535 RESID 103 (V): N 120.000 120.000 122.623 -2.623 RESID 103 (V): HA 4.500 4.500 4.479 0.021 RESID 103 (V): CA 61.200 61.200 60.745 0.456 RESID 103 (V): CB 35.200 35.200 34.883 0.317 RESID 103 (V): H 8.460 8.460 8.344 0.116 RESID 104 (A): N 130.400 130.400 130.243 0.157 RESID 104 (A): HA 3.840 3.840 4.670 -0.830 RESID 104 (A): CA 52.400 52.400 51.445 0.955 RESID 104 (A): CB 17.800 17.800 19.627 -1.827 RESID 104 (A): H 9.210 9.210 8.578 0.632 RESID 105 (K): N 127.100 127.100 125.601 1.499 RESID 105 (K): HA 4.230 4.230 4.533 -0.303 RESID 105 (K): CA 56.200 56.200 56.111 0.089 RESID 105 (K): H 8.670 8.670 8.505 0.165 RESID 112 (V): HA 4.500 4.500 4.325 0.175 RESID 112 (V): CA 62.200 62.200 62.096 0.104 RESID 112 (V): CB 33.500 33.500 32.809 0.691 RESID 113 (I): N 125.200 125.200 123.753 1.447 RESID 113 (I): HA 4.520 4.520 4.499 0.021 RESID 113 (I): CA 59.900 59.900 60.406 -0.506 RESID 113 (I): CB 41.700 41.700 40.393 1.307 RESID 113 (I): H 8.760 8.760 8.259 0.501 RESID 114 (T): N 119.000 119.000 119.534 -0.534 RESID 114 (T): HA 4.560 4.560 4.618 -0.058 RESID 114 (T): CA 62.300 62.300 60.810 1.490 RESID 114 (T): CB 69.400 69.400 70.320 -0.920 RESID 114 (T): H 8.380 8.380 8.189 0.191 RESID 115 (D): N 126.200 126.200 127.435 -1.235 RESID 115 (D): HA 4.650 4.650 4.882 -0.232 RESID 115 (D): CA 54.500 54.500 53.758 0.742 RESID 115 (D): CB 43.300 43.300 42.502 0.798 RESID 115 (D): H 8.920 8.920 8.526 0.394 RESID 116 (T): HA 3.990 3.990 4.144 -0.154 RESID 116 (T): CA 64.800 64.800 64.135 0.665 RESID 116 (T): CB 69.200 69.200 68.909 0.291 RESID 117 (D): N 120.500 120.500 121.462 -0.962 RESID 117 (D): CA 54.800 54.800 54.305 0.495 RESID 117 (D): CB 39.700 39.700 40.476 -0.776 RESID 117 (D): H 8.360 8.360 8.193 0.167 RESID 118 (G): N 108.600 108.600 108.228 0.372 RESID 118 (G): CA 45.800 45.800 45.226 0.574 RESID 118 (G): H 8.310 8.310 7.766 0.544 RESID 119 (V): N 118.600 118.600 118.195 0.405 RESID 119 (V): HA 4.200 4.200 4.177 0.023 RESID 119 (V): CA 63.200 63.200 62.541 0.659 RESID 119 (V): CB 36.000 36.000 31.698 4.302 RESID 119 (V): H 8.500 8.500 7.591 0.909 RESID 120 (T): N 123.300 123.300 123.672 -0.372 RESID 120 (T): HA 4.030 4.030 4.364 -0.334 RESID 120 (T): CA 64.800 64.800 63.003 1.797 RESID 120 (T): CB 68.400 68.400 69.155 -0.755 RESID 120 (T): H 9.700 9.700 8.276 1.424 RESID 121 (K): N 125.500 125.500 127.560 -2.060 RESID 121 (K): HA 4.550 4.550 4.612 -0.062 RESID 121 (K): CA 54.300 54.300 55.635 -1.335 RESID 121 (K): H 8.650 8.650 8.601 0.049 RESID 122 (H): N 121.400 121.400 121.268 0.132 RESID 122 (H): HA 5.080 5.080 4.786 0.294 RESID 122 (H): CA 51.600 51.600 55.182 -3.582 RESID 122 (H): CB 31.600 31.600 31.561 0.039 RESID 122 (H): H 8.580 8.580 8.466 0.114 RESID 123 (G): N 114.000 114.000 110.092 3.908 RESID 123 (G): CA 44.200 44.200 44.070 0.130 RESID 123 (G): H 10.010 10.010 8.408 1.602 RESID 124 (I): N 124.000 124.000 123.065 0.935 RESID 124 (I): HA 4.480 4.480 4.801 -0.322 RESID 124 (I): CA 60.700 60.700 58.971 1.729 RESID 124 (I): CB 41.100 41.100 39.889 1.211 RESID 124 (I): H 8.740 8.740 8.297 0.443 RESID 125 (I): N 126.200 126.200 129.134 -2.934 RESID 125 (I): HA 4.780 4.780 4.449 0.331 RESID 125 (I): CA 60.100 60.100 60.128 -0.028 RESID 125 (I): CB 41.800 41.800 40.356 1.444 RESID 125 (I): H 8.640 8.640 9.160 -0.520 RESID 126 (K): N 126.300 126.300 126.961 -0.661 RESID 126 (K): HA 5.410 5.410 4.763 0.647 RESID 126 (K): CA 55.600 55.600 55.246 0.354 RESID 126 (K): CB 36.100 36.100 34.440 1.660 RESID 126 (K): H 8.990 8.990 8.523 0.467 RESID 127 (V): N 126.300 126.300 121.592 4.708 RESID 127 (V): HA 4.560 4.560 4.327 0.233 RESID 127 (V): CA 61.100 61.100 59.998 1.102 RESID 127 (V): CB 36.000 36.000 35.139 0.861 RESID 127 (V): H 8.880 8.880 8.946 -0.066 RESID 128 (R): N 126.600 126.600 126.508 0.092 RESID 128 (R): HA 4.960 4.960 4.888 0.072 RESID 128 (R): CA 55.600 55.600 52.864 2.736 RESID 128 (R): CB 32.600 32.600 32.362 0.238 RESID 128 (R): H 8.720 8.720 8.383 0.337 RESID 129 (F): N 125.700 125.700 121.788 3.912 RESID 129 (F): HA 5.610 5.610 5.481 0.129 RESID 129 (F): CA 56.600 56.600 56.523 0.077 RESID 129 (F): CB 42.400 42.400 41.960 0.440 RESID 129 (F): H 9.720 9.720 9.006 0.714 RESID 130 (T): N 114.700 114.700 118.626 -3.926 RESID 130 (T): HA 5.070 5.070 5.132 -0.062 RESID 130 (T): CA 61.800 61.800 61.780 0.020 RESID 130 (T): CB 71.100 71.100 71.419 -0.319 RESID 130 (T): H 9.100 9.100 9.231 -0.131 RESID 131 (I): N 123.000 123.000 122.875 0.125 RESID 131 (I): CA 61.400 61.400 59.935 1.464 RESID 131 (I): H 8.400 8.400 8.802 -0.402 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.575 -1.828 ----- RESID 6 (A): 0.953 -0.973 ----- 0.261 0.986 -0.030 RESID 7 (S): -2.436 -0.456 ----- 0.814 ----- 0.127 RESID 8 (R): 1.265 -0.106 ----- 0.931 -0.015 0.013 RESID 9 (A): -0.651 0.143 ----- 0.764 2.335 -0.266 RESID 10 (L): 0.271 -0.946 ----- 0.096 -0.390 0.780 RESID 11 (Q): 1.242 -0.480 ----- 1.892 -0.094 -0.498 RESID 12 (K): -3.999 -0.415 ----- -0.796 -0.270 -0.054 RESID 13 (A): -0.086 -0.065 ----- 0.263 1.383 0.823 RESID 14 (T): -5.662 -0.502 ----- 0.591 0.545 0.074 RESID 15 (V): 1.193 -0.442 ----- 1.658 0.292 -0.528 RESID 16 (E): -3.018 0.093 ----- 0.055 -0.293 -0.786 RESID 17 (N): 1.640 -0.417 ----- 0.635 -0.854 0.004 RESID 18 (L): 0.706 -0.374 ----- 2.314 0.860 0.186 RESID 19 (E): -4.124 0.352 ----- 0.902 0.356 0.373 RESID 20 (S): -5.146 0.028 ----- -2.021 ----- -0.166 RESID 21 (Y): 0.615 0.545 ----- 1.781 -0.227 -0.423 RESID 22 (Q): 2.536 -0.023 ----- 1.178 0.288 0.814 RESID 23 (P): ----- -0.111 ----- ----- ----- ----- RESID 24 (L): -5.894 0.292 ----- -0.846 1.452 -1.211 RESID 25 (M): 2.563 0.103 ----- -2.244 -2.932 -0.167 RESID 26 (E): -2.377 -0.099 ----- 0.544 0.898 0.314 RESID 27 (M): -2.266 -0.042 ----- 0.727 1.656 0.213 RESID 28 (V): -9.401 0.132 ----- -0.918 1.541 -0.853 RESID 29 (N): -8.114 -0.102 ----- 2.189 0.684 0.127 RESID 30 (Q): -9.188 0.049 ----- 0.998 0.832 -1.016 RESID 31 (V): 0.668 0.136 ----- 0.873 1.651 0.756 RESID 32 (T): -3.642 0.178 ----- -1.153 -0.610 0.119 RESID 33 (E): ----- ----- ----- ----- ----- -0.704 RESID 35 (P): ----- -0.314 ----- ----- ----- ----- RESID 36 (G): 0.075 ----- ----- -1.240 ----- 0.189 RESID 37 (K): ----- 0.743 ----- 1.721 1.510 -0.930 RESID 38 (D): -0.101 0.004 ----- -0.108 1.050 -0.118 RESID 39 (D): 1.725 -0.625 ----- 1.315 -2.604 -0.231 RESID 40 (P): ----- -0.369 ----- -0.770 -0.431 ----- RESID 41 (Y): 2.683 -0.076 ----- -0.659 -1.028 -0.477 RESID 42 (P): ----- 0.836 ----- 0.054 2.936 ----- RESID 43 (Y): -3.019 0.320 ----- 0.821 0.624 0.014 RESID 44 (V): -1.707 0.562 ----- -0.155 -0.613 -0.051 RESID 45 (V): 3.827 0.123 ----- 0.034 0.703 0.577 RESID 46 (I): 0.882 -0.935 ----- 0.447 -0.633 -0.488 RESID 47 (G): 1.957 ----- ----- -0.674 ----- -0.688 RESID 48 (D): -1.808 -0.691 ----- 1.667 -1.902 -0.092 RESID 49 (Q): -3.266 0.172 ----- -0.535 1.005 -0.530 RESID 50 (S): -0.794 ----- ----- -0.072 0.510 0.235 RESID 53 (P): ----- -0.305 ----- ----- ----- ----- RESID 54 (F): 5.930 0.131 ----- -4.408 -0.058 0.345 RESID 56 (T): ----- 0.536 ----- ----- ----- ----- RESID 57 (K): -1.147 0.071 ----- 0.664 -0.876 0.097 RESID 58 (S): -0.551 0.184 ----- -3.046 -0.811 0.751 RESID 63 (N): 0.763 0.251 ----- 0.923 0.127 0.339 RESID 64 (I): 1.416 0.117 ----- 0.969 2.635 0.072 RESID 65 (T): -0.286 0.682 ----- 0.925 -0.336 0.556 RESID 66 (M): 1.842 0.214 ----- 1.712 0.136 0.115 RESID 67 (D): 2.938 0.388 ----- -0.364 -2.069 -0.404 RESID 68 (F): -0.927 -0.330 ----- 0.716 1.207 0.046 RESID 69 (H): -1.304 0.250 ----- 0.890 3.574 -0.219 RESID 70 (V): 6.529 -0.400 ----- 2.302 -0.156 1.009 RESID 71 (W): 3.703 -0.130 ----- 0.021 -1.875 -0.242 RESID 72 (G): ----- ----- ----- -0.362 ----- ----- RESID 73 (G): -4.226 ----- ----- -0.787 ----- 0.154 RESID 74 (T): -0.257 -0.085 ----- 0.761 -0.493 0.992 RESID 75 (T): -6.755 ----- ----- -1.901 ----- -0.071 RESID 76 (R): ----- ----- ----- 0.541 -0.643 ----- RESID 77 (A): -0.295 -0.060 ----- 0.875 0.577 0.109 RESID 78 (E): -0.159 -0.019 ----- 0.731 1.289 -0.121 RESID 79 (A): -1.177 -0.157 ----- -0.189 0.027 -0.143 RESID 80 (Q): 2.426 -0.245 ----- 0.273 0.313 0.887 RESID 81 (D): 1.333 -0.033 ----- 0.100 -0.426 -0.146 RESID 82 (I): 2.004 -0.181 ----- 1.141 0.903 -0.169 RESID 83 (S): -3.039 0.494 ----- 0.957 ----- -0.027 RESID 84 (S): -1.319 0.262 ----- -3.879 ----- 0.300 RESID 85 (R): -0.569 -0.144 ----- -0.175 ----- -0.374 RESID 86 (V): 0.141 -0.370 ----- 1.601 -0.710 0.058 RESID 87 (L): -3.344 -0.230 ----- 0.112 0.305 -0.531 RESID 88 (E): -1.032 -0.314 ----- 0.421 1.450 -0.466 RESID 89 (A): 0.670 -0.825 ----- -0.584 1.362 0.317 RESID 90 (L): -2.056 -0.329 ----- 0.047 1.673 -0.465 RESID 91 (T): -6.617 0.107 ----- -0.756 2.091 -0.236 RESID 92 (Y): -0.916 0.030 ----- -0.492 -1.897 -0.057 RESID 93 (K): -1.963 0.096 ----- 1.103 -0.295 -0.351 RESID 94 (P): ----- -0.147 ----- 1.293 0.064 ----- RESID 95 (L): 0.963 0.164 ----- -0.447 3.595 -0.138 RESID 96 (M): 0.662 0.647 ----- 0.240 0.101 0.323 RESID 97 (F): -0.311 -0.598 ----- 2.223 1.812 -0.409 RESID 98 (E): 0.919 -0.191 ----- 0.145 -0.143 -0.103 RESID 99 (G): 0.958 ----- ----- 1.038 ----- 0.788 RESID 100 (F): -1.013 0.042 ----- 1.770 2.148 0.245 RESID 101 (T): -2.564 0.705 ----- 0.623 0.879 -0.159 RESID 102 (F): 0.460 0.735 ----- -0.542 1.844 0.535 RESID 103 (V): -2.623 0.021 ----- 0.456 0.317 0.116 RESID 104 (A): 0.157 -0.830 ----- 0.955 -1.827 0.632 RESID 105 (K): 1.499 -0.303 ----- 0.089 ----- 0.165 RESID 112 (V): ----- 0.175 ----- 0.104 0.691 ----- RESID 113 (I): 1.447 0.021 ----- -0.506 1.307 0.501 RESID 114 (T): -0.534 -0.058 ----- 1.490 -0.920 0.191 RESID 115 (D): -1.235 -0.232 ----- 0.742 0.798 0.394 RESID 116 (T): ----- -0.154 ----- 0.665 0.291 ----- RESID 117 (D): -0.962 ----- ----- 0.495 -0.776 0.167 RESID 118 (G): 0.372 ----- ----- 0.574 ----- 0.544 RESID 119 (V): 0.405 0.023 ----- 0.659 4.302 0.909 RESID 120 (T): -0.372 -0.334 ----- 1.797 -0.755 1.424 RESID 121 (K): -2.060 -0.062 ----- -1.335 ----- 0.049 RESID 122 (H): 0.132 0.294 ----- -3.582 0.039 0.114 RESID 123 (G): 3.908 ----- ----- 0.130 ----- 1.602 RESID 124 (I): 0.935 -0.322 ----- 1.729 1.211 0.443 RESID 125 (I): -2.934 0.331 ----- -0.028 1.444 -0.520 RESID 126 (K): -0.661 0.647 ----- 0.354 1.660 0.467 RESID 127 (V): 4.708 0.233 ----- 1.102 0.861 -0.066 RESID 128 (R): 0.092 0.072 ----- 2.736 0.238 0.337 RESID 129 (F): 3.912 0.129 ----- 0.077 0.440 0.714 RESID 130 (T): -3.926 -0.062 ----- 0.020 -0.319 -0.131 RESID 131 (I): 0.125 ----- ----- 1.464 ----- -0.402 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 99 Average Difference: 0.583 +/- 2.895 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 114 Average Difference: 0.002 +/- 0.407 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: 1.262 ppm Count: 108 Average Difference: -0.290 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 93 Average Difference: -0.412 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 101 Average Difference: -0.062 +/- 0.502 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.140 0.100 RESID 3 (W): CB 29.900 29.900 28.626 1.274 RESID 5 (L): CA 57.800 57.800 57.366 0.434 RESID 5 (L): CB 39.700 39.700 41.285 -1.585 RESID 6 (A): N 122.500 122.500 120.604 1.896 RESID 6 (A): HA 2.980 2.980 3.712 -0.732 RESID 6 (A): CA 54.700 54.700 54.642 0.058 RESID 6 (A): CB 18.800 18.800 17.723 1.077 RESID 6 (A): H 8.150 8.150 7.957 0.193 RESID 7 (S): N 112.300 112.300 114.293 -1.993 RESID 7 (S): HA 3.660 3.660 3.945 -0.285 RESID 7 (S): CA 62.300 62.300 61.179 1.121 RESID 7 (S): H 7.910 7.910 7.858 0.052 RESID 8 (R): N 122.300 122.300 122.010 0.290 RESID 8 (R): HA 3.950 3.950 4.085 -0.135 RESID 8 (R): CA 58.600 58.600 57.650 0.950 RESID 8 (R): CB 29.800 29.800 29.873 -0.073 RESID 8 (R): H 7.390 7.390 7.516 -0.126 RESID 9 (A): N 121.500 121.500 122.369 -0.869 RESID 9 (A): HA 3.870 3.870 3.792 0.078 RESID 9 (A): CA 55.000 55.000 54.300 0.700 RESID 9 (A): CB 19.200 19.200 16.951 2.249 RESID 9 (A): H 7.720 7.720 7.436 0.284 RESID 10 (L): N 119.000 119.000 118.499 0.501 RESID 10 (L): HA 2.910 2.910 4.036 -1.126 RESID 10 (L): CA 57.600 57.600 57.405 0.195 RESID 10 (L): CB 40.000 40.000 40.667 -0.667 RESID 10 (L): H 7.940 7.940 7.268 0.672 RESID 11 (Q): N 119.300 119.300 119.526 -0.226 RESID 11 (Q): HA 3.350 3.350 3.941 -0.591 RESID 11 (Q): CA 60.700 60.700 58.258 2.442 RESID 11 (Q): CB 28.000 28.000 27.827 0.173 RESID 11 (Q): H 7.390 7.390 8.022 -0.632 RESID 12 (K): N 116.200 116.200 121.066 -4.866 RESID 12 (K): HA 3.620 3.620 3.974 -0.354 RESID 12 (K): CA 58.300 58.300 59.444 -1.144 RESID 12 (K): CB 31.800 31.800 32.162 -0.362 RESID 12 (K): H 7.470 7.470 7.608 -0.138 RESID 13 (A): N 121.700 121.700 121.518 0.182 RESID 13 (A): HA 4.170 4.170 4.363 -0.193 RESID 13 (A): CA 55.400 55.400 54.946 0.454 RESID 13 (A): CB 19.600 19.600 18.270 1.329 RESID 13 (A): H 8.560 8.560 7.825 0.735 RESID 14 (T): N 108.700 108.700 113.443 -4.743 RESID 14 (T): HA 3.650 3.650 4.198 -0.548 RESID 14 (T): CA 66.500 66.500 65.730 0.770 RESID 14 (T): CB 69.300 69.300 68.239 1.061 RESID 14 (T): H 8.210 8.210 7.841 0.369 RESID 15 (V): N 122.600 122.600 121.842 0.758 RESID 15 (V): HA 3.400 3.400 3.605 -0.205 RESID 15 (V): CA 68.400 68.400 66.092 2.308 RESID 15 (V): CB 31.500 31.500 31.664 -0.164 RESID 15 (V): H 7.570 7.570 8.043 -0.473 RESID 16 (E): N 117.400 117.400 119.476 -2.076 RESID 16 (E): HA 4.170 4.170 4.268 -0.098 RESID 16 (E): CA 59.700 59.700 59.569 0.131 RESID 16 (E): CB 29.200 29.200 29.525 -0.325 RESID 16 (E): H 7.560 7.560 8.519 -0.959 RESID 17 (N): N 120.900 120.900 119.480 1.420 RESID 17 (N): HA 4.230 4.230 4.660 -0.430 RESID 17 (N): CA 57.200 57.200 56.049 1.151 RESID 17 (N): CB 37.900 37.900 37.780 0.120 RESID 17 (N): H 8.150 8.150 8.472 -0.322 RESID 18 (L): N 119.500 119.500 119.855 -0.355 RESID 18 (L): HA 3.920 3.920 4.163 -0.243 RESID 18 (L): CA 60.100 60.100 57.625 2.475 RESID 18 (L): CB 42.600 42.600 41.850 0.750 RESID 18 (L): H 8.500 8.500 8.171 0.329 RESID 19 (E): N 112.100 112.100 116.784 -4.684 RESID 19 (E): HA 4.600 4.600 4.197 0.403 RESID 19 (E): CA 58.700 58.700 58.066 0.633 RESID 19 (E): CB 30.200 30.200 30.457 -0.257 RESID 19 (E): H 8.450 8.450 8.085 0.365 RESID 20 (S): N 110.300 110.300 115.137 -4.837 RESID 20 (S): HA 4.490 4.490 4.533 -0.043 RESID 20 (S): CA 58.600 58.600 60.289 -1.689 RESID 20 (S): H 7.570 7.570 8.101 -0.531 RESID 21 (Y): N 125.300 125.300 125.188 0.112 RESID 21 (Y): HA 4.580 4.580 4.164 0.416 RESID 21 (Y): CA 57.700 57.700 55.251 2.450 RESID 21 (Y): CB 37.400 37.400 37.410 -0.010 RESID 21 (Y): H 7.560 7.560 8.142 -0.582 RESID 22 (Q): N 130.000 130.000 127.633 2.367 RESID 22 (Q): HA 3.850 3.850 3.994 -0.144 RESID 22 (Q): CA 60.800 60.800 59.603 1.197 RESID 22 (Q): CB 26.300 26.300 26.032 0.268 RESID 22 (Q): H 8.710 8.710 8.206 0.504 RESID 23 (P): HA 4.010 4.010 4.336 -0.326 RESID 24 (L): N 112.400 112.400 118.430 -6.030 RESID 24 (L): HA 4.210 4.210 4.157 0.053 RESID 24 (L): CA 57.300 57.300 56.599 0.701 RESID 24 (L): CB 43.100 43.100 42.096 1.004 RESID 24 (L): H 6.720 6.720 7.549 -0.829 RESID 25 (M): N 116.900 116.900 115.748 1.152 RESID 25 (M): HA 4.510 4.510 4.153 0.357 RESID 25 (M): CA 55.900 55.900 58.529 -2.629 RESID 25 (M): CB 29.100 29.100 32.720 -3.620 RESID 25 (M): H 7.620 7.620 7.318 0.302 RESID 26 (E): N 116.100 116.100 117.515 -1.415 RESID 26 (E): HA 4.140 4.140 4.212 -0.072 RESID 26 (E): CA 58.400 58.400 57.764 0.636 RESID 26 (E): CB 30.300 30.300 29.706 0.594 RESID 26 (E): H 8.060 8.060 7.801 0.259 RESID 27 (M): N 115.100 115.100 118.209 -3.109 RESID 27 (M): HA 4.450 4.450 4.478 -0.028 RESID 27 (M): CA 57.000 57.000 56.344 0.656 RESID 27 (M): CB 36.500 36.500 34.408 2.092 RESID 27 (M): H 7.920 7.920 7.326 0.594 RESID 28 (V): N 107.100 107.100 117.462 -10.362 RESID 28 (V): HA 4.710 4.710 4.227 0.483 RESID 28 (V): CA 58.600 58.600 60.141 -1.541 RESID 28 (V): CB 36.500 36.500 34.562 1.938 RESID 28 (V): H 7.180 7.180 8.038 -0.858 RESID 29 (N): N 115.300 115.300 123.207 -7.907 RESID 29 (N): HA 4.700 4.700 4.830 -0.130 RESID 29 (N): CA 55.800 55.800 53.991 1.809 RESID 29 (N): CB 40.400 40.400 40.154 0.246 RESID 29 (N): H 8.670 8.670 8.548 0.122 RESID 30 (Q): N 108.900 108.900 119.352 -10.452 RESID 30 (Q): HA 4.620 4.620 4.596 0.024 RESID 30 (Q): CA 55.600 55.600 54.337 1.263 RESID 30 (Q): CB 30.400 30.400 29.246 1.154 RESID 30 (Q): H 7.190 7.190 8.451 -1.261 RESID 31 (V): N 122.000 122.000 122.065 -0.065 RESID 31 (V): HA 4.910 4.910 4.968 -0.058 RESID 31 (V): CA 62.600 62.600 61.790 0.810 RESID 31 (V): CB 33.800 33.800 32.452 1.348 RESID 31 (V): H 8.860 8.860 8.034 0.826 RESID 32 (T): N 119.200 119.200 123.442 -4.242 RESID 32 (T): HA 4.900 4.900 4.731 0.169 RESID 32 (T): CA 59.100 59.100 60.515 -1.415 RESID 32 (T): CB 70.100 70.100 70.993 -0.893 RESID 32 (T): H 8.910 8.910 8.721 0.189 RESID 33 (E): H 8.200 8.200 8.698 -0.498 RESID 35 (P): HA 4.120 4.120 4.583 -0.463 RESID 36 (G): N 111.100 111.100 105.942 5.158 RESID 36 (G): CA 44.700 44.700 45.384 -0.684 RESID 36 (G): H 8.570 8.570 8.429 0.141 RESID 37 (K): HA 3.820 3.820 4.067 -0.247 RESID 37 (K): CA 58.800 58.800 58.035 0.765 RESID 37 (K): CB 32.600 32.600 31.474 1.126 RESID 37 (K): H 7.070 7.070 8.653 -1.583 RESID 38 (D): N 116.100 116.100 115.801 0.299 RESID 38 (D): HA 4.570 4.570 4.663 -0.093 RESID 38 (D): CA 53.500 53.500 53.513 -0.013 RESID 38 (D): CB 40.800 40.800 40.158 0.642 RESID 38 (D): H 8.250 8.250 8.301 -0.051 RESID 39 (D): N 123.300 123.300 122.744 0.556 RESID 39 (D): HA 4.450 4.450 4.843 -0.393 RESID 39 (D): CA 53.500 53.500 52.174 1.326 RESID 39 (D): CB 39.300 39.300 40.248 -0.948 RESID 39 (D): H 7.070 7.070 7.467 -0.397 RESID 40 (P): HA 4.300 4.300 4.450 -0.150 RESID 40 (P): CA 62.500 62.500 62.826 -0.326 RESID 40 (P): CB 32.100 32.100 32.352 -0.252 RESID 41 (Y): N 122.700 122.700 119.470 3.230 RESID 41 (Y): HA 4.600 4.600 4.945 -0.345 RESID 41 (Y): CA 55.100 55.100 55.692 -0.592 RESID 41 (Y): CB 37.500 37.500 38.903 -1.403 RESID 41 (Y): H 8.200 8.200 8.501 -0.301 RESID 42 (P): HA 5.600 5.600 5.275 0.325 RESID 42 (P): CA 62.500 62.500 62.581 -0.081 RESID 42 (P): CB 36.100 36.100 33.811 2.289 RESID 43 (Y): N 113.000 113.000 116.263 -3.263 RESID 43 (Y): HA 5.160 5.160 4.798 0.362 RESID 43 (Y): CA 57.700 57.700 56.788 0.912 RESID 43 (Y): CB 40.900 40.900 40.117 0.783 RESID 43 (Y): H 8.640 8.640 8.837 -0.197 RESID 44 (V): N 118.300 118.300 120.018 -1.718 RESID 44 (V): HA 5.500 5.500 4.772 0.728 RESID 44 (V): CA 60.800 60.800 60.836 -0.036 RESID 44 (V): CB 35.300 35.300 36.040 -0.740 RESID 44 (V): H 8.210 8.210 8.151 0.059 RESID 45 (V): N 127.100 127.100 122.836 4.264 RESID 45 (V): HA 5.510 5.510 5.329 0.181 RESID 45 (V): CA 59.700 59.700 59.503 0.197 RESID 45 (V): CB 35.300 35.300 34.889 0.411 RESID 45 (V): H 9.960 9.960 9.069 0.891 RESID 46 (I): N 126.500 126.500 126.414 0.086 RESID 46 (I): HA 3.990 3.990 4.918 -0.928 RESID 46 (I): CA 60.900 60.900 60.699 0.201 RESID 46 (I): CB 38.200 38.200 37.997 0.203 RESID 46 (I): H 8.160 8.160 8.090 0.070 RESID 47 (G): N 116.200 116.200 114.559 1.641 RESID 47 (G): CA 44.900 44.900 46.061 -1.161 RESID 47 (G): H 8.100 8.100 9.168 -1.068 RESID 48 (D): N 118.000 118.000 118.286 -0.286 RESID 48 (D): HA 4.490 4.490 5.063 -0.573 RESID 48 (D): CA 54.900 54.900 52.670 2.230 RESID 48 (D): CB 42.500 42.500 43.489 -0.989 RESID 48 (D): H 8.150 8.150 8.262 -0.112 RESID 49 (Q): N 118.000 118.000 118.944 -0.944 RESID 49 (Q): HA 4.910 4.910 4.579 0.331 RESID 49 (Q): CA 55.000 55.000 54.157 0.843 RESID 49 (Q): CB 31.100 31.100 30.481 0.619 RESID 49 (Q): H 8.400 8.400 8.732 -0.332 RESID 50 (S): N 115.900 115.900 119.045 -3.145 RESID 50 (S): CA 58.200 58.200 58.796 -0.596 RESID 50 (S): CB 64.700 64.700 61.467 3.233 RESID 50 (S): H 8.770 8.770 8.733 0.037 RESID 53 (P): HA 4.300 4.300 4.622 -0.322 RESID 54 (F): N 126.200 126.200 123.914 2.286 RESID 54 (F): HA 4.860 4.860 4.740 0.120 RESID 54 (F): CA 53.100 53.100 57.568 -4.468 RESID 54 (F): CB 40.400 40.400 40.133 0.267 RESID 54 (F): H 8.620 8.620 8.610 0.010 RESID 56 (T): HA 4.910 4.910 4.450 0.460 RESID 57 (K): N 123.900 123.900 120.996 2.904 RESID 57 (K): HA 4.670 4.670 4.632 0.038 RESID 57 (K): CA 56.900 56.900 55.858 1.042 RESID 57 (K): CB 31.400 31.400 33.286 -1.887 RESID 57 (K): H 8.760 8.760 8.467 0.293 RESID 58 (S): N 113.900 113.900 113.651 0.249 RESID 58 (S): HA 4.690 4.690 4.744 -0.054 RESID 58 (S): CA 55.000 55.000 58.069 -3.070 RESID 58 (S): CB 63.000 63.000 65.044 -2.045 RESID 58 (S): H 8.400 8.400 8.054 0.346 RESID 63 (N): N 117.100 117.100 116.398 0.702 RESID 63 (N): HA 5.660 5.660 5.154 0.506 RESID 63 (N): CA 53.100 53.100 53.231 -0.131 RESID 63 (N): CB 41.400 41.400 40.752 0.648 RESID 63 (N): H 8.260 8.260 7.770 0.490 RESID 64 (I): N 120.300 120.300 125.749 -5.449 RESID 64 (I): HA 4.620 4.620 4.508 0.112 RESID 64 (I): CA 61.300 61.300 58.753 2.547 RESID 64 (I): CB 43.200 43.200 37.969 5.231 RESID 64 (I): H 8.910 8.910 8.896 0.014 RESID 65 (T): N 124.100 124.100 120.708 3.392 RESID 65 (T): HA 5.490 5.490 4.748 0.742 RESID 65 (T): CA 61.900 61.900 60.855 1.045 RESID 65 (T): CB 70.200 70.200 70.567 -0.367 RESID 65 (T): H 8.940 8.940 8.590 0.350 RESID 66 (M): N 126.700 126.700 125.552 1.148 RESID 66 (M): HA 5.050 5.050 4.916 0.134 RESID 66 (M): CA 55.100 55.100 54.605 0.495 RESID 66 (M): CB 38.100 38.100 38.096 0.004 RESID 66 (M): H 9.200 9.200 8.996 0.204 RESID 67 (D): N 123.500 123.500 121.104 2.396 RESID 67 (D): HA 5.410 5.410 5.389 0.021 RESID 67 (D): CA 53.000 53.000 53.341 -0.341 RESID 67 (D): CB 43.500 43.500 45.158 -1.658 RESID 67 (D): H 7.720 7.720 8.300 -0.580 RESID 68 (F): N 116.900 116.900 116.683 0.217 RESID 68 (F): HA 4.830 4.830 5.321 -0.491 RESID 68 (F): CA 57.000 57.000 55.302 1.698 RESID 68 (F): CB 43.000 43.000 41.515 1.485 RESID 68 (F): H 9.130 9.130 8.695 0.435 RESID 69 (H): N 120.400 120.400 119.719 0.681 RESID 69 (H): HA 5.430 5.430 5.072 0.358 RESID 69 (H): CA 55.200 55.200 54.112 1.088 RESID 69 (H): CB 35.100 35.100 32.287 2.813 RESID 69 (H): H 9.350 9.350 9.278 0.072 RESID 70 (V): N 124.900 124.900 122.456 2.444 RESID 70 (V): HA 4.440 4.440 4.383 0.057 RESID 70 (V): CA 62.000 62.000 61.207 0.793 RESID 70 (V): CB 34.300 34.300 33.694 0.606 RESID 70 (V): H 9.610 9.610 8.513 1.097 RESID 71 (W): N 129.500 129.500 126.008 3.492 RESID 71 (W): HA 4.940 4.940 5.607 -0.667 RESID 71 (W): CA 55.800 55.800 55.330 0.470 RESID 71 (W): CB 31.000 31.000 33.952 -2.952 RESID 71 (W): H 8.790 8.790 8.750 0.040 RESID 72 (G): CA 44.400 44.400 45.209 -0.809 RESID 73 (G): N 105.500 105.500 105.676 -0.176 RESID 73 (G): CA 44.800 44.800 45.142 -0.342 RESID 73 (G): H 8.710 8.710 8.407 0.303 RESID 74 (T): N 114.200 114.200 116.421 -2.221 RESID 74 (T): HA 4.460 4.460 4.521 -0.061 RESID 74 (T): CA 62.700 62.700 62.809 -0.109 RESID 74 (T): CB 70.000 70.000 69.619 0.381 RESID 74 (T): H 9.010 9.010 8.098 0.912 RESID 75 (T): N 110.800 110.800 114.913 -4.113 RESID 75 (T): CA 59.100 59.100 60.393 -1.293 RESID 75 (T): H 7.960 7.960 7.747 0.213 RESID 76 (R): CA 60.300 60.300 58.584 1.716 RESID 76 (R): CB 29.600 29.600 29.756 -0.156 RESID 77 (A): N 120.500 120.500 121.061 -0.561 RESID 77 (A): HA 4.020 4.020 4.242 -0.222 RESID 77 (A): CA 55.400 55.400 54.352 1.048 RESID 77 (A): CB 18.700 18.700 18.118 0.582 RESID 77 (A): H 8.290 8.290 8.191 0.099 RESID 78 (E): N 118.800 118.800 120.157 -1.357 RESID 78 (E): HA 4.040 4.040 4.196 -0.156 RESID 78 (E): CA 59.700 59.700 58.893 0.807 RESID 78 (E): CB 30.500 30.500 29.192 1.308 RESID 78 (E): H 7.930 7.930 7.907 0.023 RESID 79 (A): N 119.700 119.700 120.816 -1.116 RESID 79 (A): HA 3.880 3.880 3.975 -0.095 RESID 79 (A): CA 55.500 55.500 55.449 0.051 RESID 79 (A): CB 18.400 18.400 18.263 0.137 RESID 79 (A): H 7.470 7.470 7.777 -0.307 RESID 80 (Q): N 120.700 120.700 116.706 3.994 RESID 80 (Q): HA 3.830 3.830 4.071 -0.241 RESID 80 (Q): CA 59.200 59.200 57.858 1.342 RESID 80 (Q): CB 28.700 28.700 27.913 0.787 RESID 80 (Q): H 8.690 8.690 7.660 1.030 RESID 81 (D): N 123.100 123.100 121.671 1.429 RESID 81 (D): HA 4.370 4.370 4.457 -0.087 RESID 81 (D): CA 58.500 58.500 57.553 0.947 RESID 81 (D): CB 40.300 40.300 40.864 -0.564 RESID 81 (D): H 8.480 8.480 8.116 0.364 RESID 82 (I): N 119.300 119.300 116.883 2.417 RESID 82 (I): HA 3.540 3.540 3.771 -0.231 RESID 82 (I): CA 66.700 66.700 65.186 1.514 RESID 82 (I): CB 38.500 38.500 37.432 1.068 RESID 82 (I): H 8.340 8.340 8.626 -0.286 RESID 83 (S): N 114.800 114.800 116.148 -1.348 RESID 83 (S): HA 4.560 4.560 4.129 0.431 RESID 83 (S): CA 63.500 63.500 61.834 1.666 RESID 83 (S): H 7.880 7.880 7.942 -0.062 RESID 84 (S): N 117.400 117.400 117.508 -0.108 RESID 84 (S): HA 4.400 4.400 4.222 0.178 RESID 84 (S): CA 58.100 58.100 61.754 -3.654 RESID 84 (S): H 8.320 8.320 8.192 0.128 RESID 85 (R): N 121.100 121.100 120.856 0.244 RESID 85 (R): HA 4.090 4.090 4.268 -0.178 RESID 85 (R): CA 58.700 58.700 58.682 0.018 RESID 85 (R): H 7.780 7.780 7.946 -0.166 RESID 86 (V): N 121.200 121.200 121.311 -0.111 RESID 86 (V): HA 3.360 3.360 3.687 -0.327 RESID 86 (V): CA 67.500 67.500 66.520 0.980 RESID 86 (V): CB 31.000 31.000 31.416 -0.416 RESID 86 (V): H 8.190 8.190 8.443 -0.253 RESID 87 (L): N 117.500 117.500 119.475 -1.975 RESID 87 (L): HA 3.690 3.690 4.121 -0.431 RESID 87 (L): CA 58.300 58.300 58.122 0.178 RESID 87 (L): CB 41.300 41.300 41.026 0.274 RESID 87 (L): H 7.330 7.330 8.756 -1.426 RESID 88 (E): N 118.500 118.500 120.257 -1.757 RESID 88 (E): HA 3.620 3.620 3.977 -0.357 RESID 88 (E): CA 59.100 59.100 58.939 0.161 RESID 88 (E): CB 30.600 30.600 29.060 1.540 RESID 88 (E): H 7.810 7.810 7.905 -0.095 RESID 89 (A): N 121.800 121.800 121.094 0.706 RESID 89 (A): HA 3.060 3.060 3.953 -0.893 RESID 89 (A): CA 54.400 54.400 54.673 -0.273 RESID 89 (A): CB 20.200 20.200 18.838 1.362 RESID 89 (A): H 7.820 7.820 7.720 0.100 RESID 90 (L): N 113.600 113.600 118.918 -5.318 RESID 90 (L): HA 4.020 4.020 4.261 -0.241 RESID 90 (L): CA 57.200 57.200 58.070 -0.870 RESID 90 (L): CB 43.700 43.700 42.095 1.605 RESID 90 (L): H 7.570 7.570 8.058 -0.488 RESID 91 (T): N 102.400 102.400 111.062 -8.662 RESID 91 (T): HA 4.510 4.510 4.410 0.100 RESID 91 (T): CA 61.500 61.500 62.795 -1.295 RESID 91 (T): CB 71.300 71.300 68.556 2.744 RESID 91 (T): H 7.280 7.280 7.749 -0.469 RESID 92 (Y): N 123.600 123.600 124.262 -0.662 RESID 92 (Y): HA 4.330 4.330 4.331 -0.001 RESID 92 (Y): CA 59.700 59.700 59.780 -0.080 RESID 92 (Y): CB 37.600 37.600 39.671 -2.071 RESID 92 (Y): H 7.900 7.900 7.970 -0.070 RESID 93 (K): N 117.500 117.500 119.953 -2.453 RESID 93 (K): HA 4.550 4.550 4.508 0.042 RESID 93 (K): CA 53.700 53.700 52.924 0.776 RESID 93 (K): CB 33.500 33.500 32.599 0.901 RESID 93 (K): H 7.000 7.000 7.362 -0.362 RESID 94 (P): HA 4.370 4.370 4.302 0.068 RESID 94 (P): CA 63.600 63.600 62.440 1.161 RESID 94 (P): CB 32.700 32.700 32.449 0.251 RESID 95 (L): N 125.400 125.400 122.911 2.489 RESID 95 (L): HA 4.620 4.620 4.434 0.186 RESID 95 (L): CA 53.800 53.800 54.782 -0.982 RESID 95 (L): CB 43.600 43.600 41.129 2.471 RESID 95 (L): H 8.380 8.380 8.560 -0.180 RESID 96 (M): N 123.100 123.100 123.344 -0.244 RESID 96 (M): HA 5.480 5.480 5.123 0.357 RESID 96 (M): CA 55.200 55.200 54.699 0.501 RESID 96 (M): CB 37.200 37.200 37.124 0.076 RESID 96 (M): H 8.480 8.480 8.115 0.365 RESID 97 (F): N 122.900 122.900 125.016 -2.116 RESID 97 (F): HA 4.390 4.390 4.977 -0.587 RESID 97 (F): CA 60.300 60.300 57.553 2.747 RESID 97 (F): CB 43.100 43.100 42.010 1.090 RESID 97 (F): H 8.640 8.640 9.110 -0.470 RESID 98 (E): N 125.300 125.300 126.231 -0.931 RESID 98 (E): HA 3.430 3.430 3.610 -0.180 RESID 98 (E): CA 58.200 58.200 58.012 0.188 RESID 98 (E): CB 28.400 28.400 28.384 0.016 RESID 98 (E): H 8.640 8.640 8.513 0.127 RESID 99 (G): N 107.100 107.100 105.223 1.877 RESID 99 (G): CA 45.700 45.700 44.591 1.109 RESID 99 (G): H 8.250 8.250 7.447 0.803 RESID 100 (F): N 120.200 120.200 121.017 -0.817 RESID 100 (F): HA 4.730 4.730 4.619 0.111 RESID 100 (F): CA 57.900 57.900 56.096 1.804 RESID 100 (F): CB 43.000 43.000 41.060 1.940 RESID 100 (F): H 8.310 8.310 8.044 0.266 RESID 101 (T): N 116.100 116.100 119.638 -3.538 RESID 101 (T): HA 4.970 4.970 4.482 0.488 RESID 101 (T): CA 61.900 61.900 61.533 0.367 RESID 101 (T): CB 71.400 71.400 70.478 0.922 RESID 101 (T): H 8.250 8.250 8.423 -0.173 RESID 102 (F): N 123.200 123.200 125.449 -2.249 RESID 102 (F): HA 5.610 5.610 5.111 0.499 RESID 102 (F): CA 55.600 55.600 55.286 0.314 RESID 102 (F): CB 42.600 42.600 41.018 1.582 RESID 102 (F): H 8.840 8.840 8.062 0.778 RESID 103 (V): N 120.000 120.000 122.544 -2.544 RESID 103 (V): HA 4.500 4.500 4.447 0.053 RESID 103 (V): CA 61.200 61.200 60.695 0.505 RESID 103 (V): CB 35.200 35.200 34.859 0.341 RESID 103 (V): H 8.460 8.460 9.187 -0.727 RESID 104 (A): N 130.400 130.400 130.922 -0.522 RESID 104 (A): HA 3.840 3.840 4.700 -0.860 RESID 104 (A): CA 52.400 52.400 51.544 0.856 RESID 104 (A): CB 17.800 17.800 19.905 -2.105 RESID 104 (A): H 9.210 9.210 8.523 0.687 RESID 105 (K): N 127.100 127.100 124.077 3.023 RESID 105 (K): HA 4.230 4.230 4.645 -0.415 RESID 105 (K): CA 56.200 56.200 55.574 0.626 RESID 105 (K): H 8.670 8.670 8.938 -0.269 RESID 112 (V): HA 4.500 4.500 4.561 -0.061 RESID 112 (V): CA 62.200 62.200 60.678 1.522 RESID 112 (V): CB 33.500 33.500 33.660 -0.160 RESID 113 (I): N 125.200 125.200 122.667 2.533 RESID 113 (I): HA 4.520 4.520 4.519 0.001 RESID 113 (I): CA 59.900 59.900 60.013 -0.112 RESID 113 (I): CB 41.700 41.700 39.226 2.474 RESID 113 (I): H 8.760 8.760 8.180 0.580 RESID 114 (T): N 119.000 119.000 116.344 2.656 RESID 114 (T): HA 4.560 4.560 4.430 0.130 RESID 114 (T): CA 62.300 62.300 62.026 0.274 RESID 114 (T): CB 69.400 69.400 69.823 -0.423 RESID 114 (T): H 8.380 8.380 8.186 0.194 RESID 115 (D): N 126.200 126.200 126.179 0.021 RESID 115 (D): HA 4.650 4.650 4.817 -0.167 RESID 115 (D): CA 54.500 54.500 53.205 1.295 RESID 115 (D): CB 43.300 43.300 42.245 1.056 RESID 115 (D): H 8.920 8.920 8.370 0.550 RESID 116 (T): HA 3.990 3.990 4.062 -0.072 RESID 116 (T): CA 64.800 64.800 64.280 0.520 RESID 116 (T): CB 69.200 69.200 68.817 0.383 RESID 117 (D): N 120.500 120.500 120.716 -0.216 RESID 117 (D): CA 54.800 54.800 54.424 0.376 RESID 117 (D): CB 39.700 39.700 40.842 -1.142 RESID 117 (D): H 8.360 8.360 8.192 0.168 RESID 118 (G): N 108.600 108.600 109.334 -0.734 RESID 118 (G): CA 45.800 45.800 45.213 0.587 RESID 118 (G): H 8.310 8.310 7.818 0.492 RESID 119 (V): N 118.600 118.600 119.278 -0.678 RESID 119 (V): HA 4.200 4.200 4.314 -0.114 RESID 119 (V): CA 63.200 63.200 60.902 2.298 RESID 119 (V): CB 36.000 36.000 33.309 2.691 RESID 119 (V): H 8.500 8.500 7.776 0.724 RESID 120 (T): N 123.300 123.300 122.383 0.917 RESID 120 (T): HA 4.030 4.030 4.151 -0.121 RESID 120 (T): CA 64.800 64.800 63.667 1.133 RESID 120 (T): CB 68.400 68.400 69.334 -0.934 RESID 120 (T): H 9.700 9.700 8.613 1.087 RESID 121 (K): N 125.500 125.500 128.446 -2.946 RESID 121 (K): HA 4.550 4.550 4.580 -0.030 RESID 121 (K): CA 54.300 54.300 55.258 -0.958 RESID 121 (K): H 8.650 8.650 8.390 0.260 RESID 122 (H): N 121.400 121.400 123.707 -2.307 RESID 122 (H): HA 5.080 5.080 5.657 -0.577 RESID 122 (H): CA 51.600 51.600 53.365 -1.765 RESID 122 (H): CB 31.600 31.600 32.971 -1.371 RESID 122 (H): H 8.580 8.580 8.388 0.192 RESID 123 (G): N 114.000 114.000 109.017 4.983 RESID 123 (G): CA 44.200 44.200 44.344 -0.144 RESID 123 (G): H 10.010 10.010 8.724 1.286 RESID 124 (I): N 124.000 124.000 124.989 -0.989 RESID 124 (I): HA 4.480 4.480 4.705 -0.225 RESID 124 (I): CA 60.700 60.700 59.032 1.668 RESID 124 (I): CB 41.100 41.100 40.701 0.399 RESID 124 (I): H 8.740 8.740 8.303 0.437 RESID 125 (I): N 126.200 126.200 128.640 -2.440 RESID 125 (I): HA 4.780 4.780 4.231 0.549 RESID 125 (I): CA 60.100 60.100 59.904 0.196 RESID 125 (I): CB 41.800 41.800 40.247 1.553 RESID 125 (I): H 8.640 8.640 8.947 -0.307 RESID 126 (K): N 126.300 126.300 126.826 -0.526 RESID 126 (K): HA 5.410 5.410 4.372 1.038 RESID 126 (K): CA 55.600 55.600 55.126 0.474 RESID 126 (K): CB 36.100 36.100 34.004 2.096 RESID 126 (K): H 8.990 8.990 8.231 0.759 RESID 127 (V): N 126.300 126.300 120.513 5.787 RESID 127 (V): HA 4.560 4.560 4.153 0.407 RESID 127 (V): CA 61.100 61.100 60.470 0.630 RESID 127 (V): CB 36.000 36.000 36.153 -0.153 RESID 127 (V): H 8.880 8.880 8.624 0.256 RESID 128 (R): N 126.600 126.600 126.195 0.405 RESID 128 (R): HA 4.960 4.960 5.180 -0.220 RESID 128 (R): CA 55.600 55.600 53.801 1.799 RESID 128 (R): CB 32.600 32.600 33.707 -1.107 RESID 128 (R): H 8.720 8.720 8.162 0.558 RESID 129 (F): N 125.700 125.700 123.051 2.649 RESID 129 (F): HA 5.610 5.610 5.617 -0.007 RESID 129 (F): CA 56.600 56.600 55.982 0.618 RESID 129 (F): CB 42.400 42.400 42.856 -0.456 RESID 129 (F): H 9.720 9.720 9.110 0.610 RESID 130 (T): N 114.700 114.700 116.988 -2.288 RESID 130 (T): HA 5.070 5.070 5.020 0.050 RESID 130 (T): CA 61.800 61.800 61.742 0.058 RESID 130 (T): CB 71.100 71.100 72.490 -1.391 RESID 130 (T): H 9.100 9.100 9.240 -0.140 RESID 131 (I): N 123.000 123.000 125.498 -2.498 RESID 131 (I): CA 61.400 61.400 59.126 2.274 RESID 131 (I): H 8.400 8.400 8.377 0.023 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.434 -1.585 ----- RESID 6 (A): 1.896 -0.732 ----- 0.058 1.077 0.193 RESID 7 (S): -1.993 -0.285 ----- 1.121 ----- 0.052 RESID 8 (R): 0.290 -0.135 ----- 0.950 -0.073 -0.126 RESID 9 (A): -0.869 0.078 ----- 0.700 2.249 0.284 RESID 10 (L): 0.501 -1.126 ----- 0.195 -0.667 0.672 RESID 11 (Q): -0.226 -0.591 ----- 2.442 0.173 -0.632 RESID 12 (K): -4.866 -0.354 ----- -1.144 -0.362 -0.138 RESID 13 (A): 0.182 -0.193 ----- 0.454 1.329 0.735 RESID 14 (T): -4.743 -0.548 ----- 0.770 1.061 0.369 RESID 15 (V): 0.758 -0.205 ----- 2.308 -0.164 -0.473 RESID 16 (E): -2.076 -0.098 ----- 0.131 -0.325 -0.959 RESID 17 (N): 1.420 -0.430 ----- 1.151 0.120 -0.322 RESID 18 (L): -0.355 -0.243 ----- 2.475 0.750 0.329 RESID 19 (E): -4.684 0.403 ----- 0.633 -0.257 0.365 RESID 20 (S): -4.837 -0.043 ----- -1.689 ----- -0.531 RESID 21 (Y): 0.112 0.416 ----- 2.450 -0.010 -0.582 RESID 22 (Q): 2.367 -0.144 ----- 1.197 0.268 0.504 RESID 23 (P): ----- -0.326 ----- ----- ----- ----- RESID 24 (L): -6.030 0.053 ----- 0.701 1.004 -0.829 RESID 25 (M): 1.152 0.357 ----- -2.629 -3.620 0.302 RESID 26 (E): -1.415 -0.072 ----- 0.636 0.594 0.259 RESID 27 (M): -3.109 -0.028 ----- 0.656 2.092 0.594 RESID 28 (V): -10.362 0.483 ----- -1.541 1.938 -0.858 RESID 29 (N): -7.907 -0.130 ----- 1.809 0.246 0.122 RESID 30 (Q): -10.452 0.024 ----- 1.263 1.154 -1.261 RESID 31 (V): -0.065 -0.058 ----- 0.810 1.348 0.826 RESID 32 (T): -4.242 0.169 ----- -1.415 -0.893 0.189 RESID 33 (E): ----- ----- ----- ----- ----- -0.498 RESID 35 (P): ----- -0.463 ----- ----- ----- ----- RESID 36 (G): 5.158 ----- ----- -0.684 ----- 0.141 RESID 37 (K): ----- -0.247 ----- 0.765 1.126 -1.583 RESID 38 (D): 0.299 -0.093 ----- -0.013 0.642 -0.051 RESID 39 (D): 0.556 -0.393 ----- 1.326 -0.948 -0.397 RESID 40 (P): ----- -0.150 ----- -0.326 -0.252 ----- RESID 41 (Y): 3.230 -0.345 ----- -0.592 -1.403 -0.301 RESID 42 (P): ----- 0.325 ----- -0.081 2.289 ----- RESID 43 (Y): -3.263 0.362 ----- 0.912 0.783 -0.197 RESID 44 (V): -1.718 0.728 ----- -0.036 -0.740 0.059 RESID 45 (V): 4.264 0.181 ----- 0.197 0.411 0.891 RESID 46 (I): 0.086 -0.928 ----- 0.201 0.203 0.070 RESID 47 (G): 1.641 ----- ----- -1.161 ----- -1.068 RESID 48 (D): -0.286 -0.573 ----- 2.230 -0.989 -0.112 RESID 49 (Q): -0.944 0.331 ----- 0.843 0.619 -0.332 RESID 50 (S): -3.145 ----- ----- -0.596 3.233 0.037 RESID 53 (P): ----- -0.322 ----- ----- ----- ----- RESID 54 (F): 2.286 0.120 ----- -4.468 0.267 0.010 RESID 56 (T): ----- 0.460 ----- ----- ----- ----- RESID 57 (K): 2.904 0.038 ----- 1.042 -1.887 0.293 RESID 58 (S): 0.249 -0.054 ----- -3.070 -2.045 0.346 RESID 63 (N): 0.702 0.506 ----- -0.131 0.648 0.490 RESID 64 (I): -5.449 0.112 ----- 2.547 5.231 0.014 RESID 65 (T): 3.392 0.742 ----- 1.045 -0.367 0.350 RESID 66 (M): 1.148 0.134 ----- 0.495 0.004 0.204 RESID 67 (D): 2.396 0.021 ----- -0.341 -1.658 -0.580 RESID 68 (F): 0.217 -0.491 ----- 1.698 1.485 0.435 RESID 69 (H): 0.681 0.358 ----- 1.088 2.813 0.072 RESID 70 (V): 2.444 0.057 ----- 0.793 0.606 1.097 RESID 71 (W): 3.492 -0.667 ----- 0.470 -2.952 0.040 RESID 72 (G): ----- ----- ----- -0.809 ----- ----- RESID 73 (G): -0.176 ----- ----- -0.342 ----- 0.303 RESID 74 (T): -2.221 -0.061 ----- -0.109 0.381 0.912 RESID 75 (T): -4.113 ----- ----- -1.293 ----- 0.213 RESID 76 (R): ----- ----- ----- 1.716 -0.156 ----- RESID 77 (A): -0.561 -0.222 ----- 1.048 0.582 0.099 RESID 78 (E): -1.357 -0.156 ----- 0.807 1.308 0.023 RESID 79 (A): -1.116 -0.095 ----- 0.051 0.137 -0.307 RESID 80 (Q): 3.994 -0.241 ----- 1.342 0.787 1.030 RESID 81 (D): 1.429 -0.087 ----- 0.947 -0.564 0.364 RESID 82 (I): 2.417 -0.231 ----- 1.514 1.068 -0.286 RESID 83 (S): -1.348 0.431 ----- 1.666 ----- -0.062 RESID 84 (S): -0.108 0.178 ----- -3.654 ----- 0.128 RESID 85 (R): 0.244 -0.178 ----- 0.018 ----- -0.166 RESID 86 (V): -0.111 -0.327 ----- 0.980 -0.416 -0.253 RESID 87 (L): -1.975 -0.431 ----- 0.178 0.274 -1.426 RESID 88 (E): -1.757 -0.357 ----- 0.161 1.540 -0.095 RESID 89 (A): 0.706 -0.893 ----- -0.273 1.362 0.100 RESID 90 (L): -5.318 -0.241 ----- -0.870 1.605 -0.488 RESID 91 (T): -8.662 0.100 ----- -1.295 2.744 -0.469 RESID 92 (Y): -0.662 -0.001 ----- -0.080 -2.071 -0.070 RESID 93 (K): -2.453 0.042 ----- 0.776 0.901 -0.362 RESID 94 (P): ----- 0.068 ----- 1.161 0.251 ----- RESID 95 (L): 2.489 0.186 ----- -0.982 2.471 -0.180 RESID 96 (M): -0.244 0.357 ----- 0.501 0.076 0.365 RESID 97 (F): -2.116 -0.587 ----- 2.747 1.090 -0.470 RESID 98 (E): -0.931 -0.180 ----- 0.188 0.016 0.127 RESID 99 (G): 1.877 ----- ----- 1.109 ----- 0.803 RESID 100 (F): -0.817 0.111 ----- 1.804 1.940 0.266 RESID 101 (T): -3.538 0.488 ----- 0.367 0.922 -0.173 RESID 102 (F): -2.249 0.499 ----- 0.314 1.582 0.778 RESID 103 (V): -2.544 0.053 ----- 0.505 0.341 -0.727 RESID 104 (A): -0.522 -0.860 ----- 0.856 -2.105 0.687 RESID 105 (K): 3.023 -0.415 ----- 0.626 ----- -0.269 RESID 112 (V): ----- -0.061 ----- 1.522 -0.160 ----- RESID 113 (I): 2.533 0.001 ----- -0.112 2.474 0.580 RESID 114 (T): 2.656 0.130 ----- 0.274 -0.423 0.194 RESID 115 (D): 0.021 -0.167 ----- 1.295 1.056 0.550 RESID 116 (T): ----- -0.072 ----- 0.520 0.383 ----- RESID 117 (D): -0.216 ----- ----- 0.376 -1.142 0.168 RESID 118 (G): -0.734 ----- ----- 0.587 ----- 0.492 RESID 119 (V): -0.678 -0.114 ----- 2.298 2.691 0.724 RESID 120 (T): 0.917 -0.121 ----- 1.133 -0.934 1.087 RESID 121 (K): -2.946 -0.030 ----- -0.958 ----- 0.260 RESID 122 (H): -2.307 -0.577 ----- -1.765 -1.371 0.192 RESID 123 (G): 4.983 ----- ----- -0.144 ----- 1.286 RESID 124 (I): -0.989 -0.225 ----- 1.668 0.399 0.437 RESID 125 (I): -2.440 0.549 ----- 0.196 1.553 -0.307 RESID 126 (K): -0.526 1.038 ----- 0.474 2.096 0.759 RESID 127 (V): 5.787 0.407 ----- 0.630 -0.153 0.256 RESID 128 (R): 0.405 -0.220 ----- 1.799 -1.107 0.558 RESID 129 (F): 2.649 -0.007 ----- 0.618 -0.456 0.610 RESID 130 (T): -2.288 0.050 ----- 0.058 -1.391 -0.140 RESID 131 (I): -2.498 ----- ----- 2.274 ----- 0.023 DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 99 Average Difference: 0.642 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 114 Average Difference: 0.047 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 108 Average Difference: -0.403 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 93 Average Difference: -0.381 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 101 Average Difference: -0.066 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.951 -0.711 RESID 3 (W): CB 29.900 29.900 30.741 -0.841 RESID 5 (L): CA 57.800 57.800 57.358 0.442 RESID 5 (L): CB 39.700 39.700 41.688 -1.988 RESID 6 (A): N 122.500 122.500 120.360 2.140 RESID 6 (A): HA 2.980 2.980 3.942 -0.962 RESID 6 (A): CA 54.700 54.700 54.743 -0.043 RESID 6 (A): CB 18.800 18.800 17.745 1.055 RESID 6 (A): H 8.150 8.150 8.301 -0.151 RESID 7 (S): N 112.300 112.300 114.899 -2.599 RESID 7 (S): HA 3.660 3.660 4.198 -0.538 RESID 7 (S): CA 62.300 62.300 61.158 1.142 RESID 7 (S): H 7.910 7.910 7.883 0.027 RESID 8 (R): N 122.300 122.300 122.609 -0.309 RESID 8 (R): HA 3.950 3.950 4.084 -0.134 RESID 8 (R): CA 58.600 58.600 57.597 1.003 RESID 8 (R): CB 29.800 29.800 29.772 0.028 RESID 8 (R): H 7.390 7.390 7.622 -0.232 RESID 9 (A): N 121.500 121.500 122.512 -1.012 RESID 9 (A): HA 3.870 3.870 3.732 0.138 RESID 9 (A): CA 55.000 55.000 54.378 0.622 RESID 9 (A): CB 19.200 19.200 17.009 2.191 RESID 9 (A): H 7.720 7.720 7.822 -0.102 RESID 10 (L): N 119.000 119.000 117.497 1.503 RESID 10 (L): HA 2.910 2.910 4.023 -1.113 RESID 10 (L): CA 57.600 57.600 57.419 0.181 RESID 10 (L): CB 40.000 40.000 40.316 -0.315 RESID 10 (L): H 7.940 7.940 7.283 0.657 RESID 11 (Q): N 119.300 119.300 118.986 0.314 RESID 11 (Q): HA 3.350 3.350 3.966 -0.616 RESID 11 (Q): CA 60.700 60.700 58.946 1.754 RESID 11 (Q): CB 28.000 28.000 28.594 -0.594 RESID 11 (Q): H 7.390 7.390 8.124 -0.734 RESID 12 (K): N 116.200 116.200 119.181 -2.981 RESID 12 (K): HA 3.620 3.620 4.126 -0.506 RESID 12 (K): CA 58.300 58.300 58.747 -0.447 RESID 12 (K): CB 31.800 31.800 31.252 0.548 RESID 12 (K): H 7.470 7.470 7.512 -0.042 RESID 13 (A): N 121.700 121.700 122.461 -0.761 RESID 13 (A): HA 4.170 4.170 4.635 -0.465 RESID 13 (A): CA 55.400 55.400 54.679 0.721 RESID 13 (A): CB 19.600 19.600 18.423 1.177 RESID 13 (A): H 8.560 8.560 8.018 0.542 RESID 14 (T): N 108.700 108.700 115.873 -7.173 RESID 14 (T): HA 3.650 3.650 4.097 -0.447 RESID 14 (T): CA 66.500 66.500 66.870 -0.369 RESID 14 (T): CB 69.300 69.300 68.619 0.681 RESID 14 (T): H 8.210 8.210 8.171 0.039 RESID 15 (V): N 122.600 122.600 121.829 0.771 RESID 15 (V): HA 3.400 3.400 3.698 -0.298 RESID 15 (V): CA 68.400 68.400 66.284 2.116 RESID 15 (V): CB 31.500 31.500 31.703 -0.203 RESID 15 (V): H 7.570 7.570 8.189 -0.619 RESID 16 (E): N 117.400 117.400 119.127 -1.727 RESID 16 (E): HA 4.170 4.170 4.197 -0.027 RESID 16 (E): CA 59.700 59.700 59.229 0.471 RESID 16 (E): CB 29.200 29.200 29.328 -0.129 RESID 16 (E): H 7.560 7.560 8.053 -0.493 RESID 17 (N): N 120.900 120.900 119.655 1.245 RESID 17 (N): HA 4.230 4.230 4.735 -0.505 RESID 17 (N): CA 57.200 57.200 56.175 1.025 RESID 17 (N): CB 37.900 37.900 38.515 -0.615 RESID 17 (N): H 8.150 8.150 8.183 -0.033 RESID 18 (L): N 119.500 119.500 120.946 -1.446 RESID 18 (L): HA 3.920 3.920 4.168 -0.248 RESID 18 (L): CA 60.100 60.100 57.495 2.605 RESID 18 (L): CB 42.600 42.600 41.489 1.111 RESID 18 (L): H 8.500 8.500 8.290 0.210 RESID 19 (E): N 112.100 112.100 118.184 -6.084 RESID 19 (E): HA 4.600 4.600 4.088 0.512 RESID 19 (E): CA 58.700 58.700 58.891 -0.191 RESID 19 (E): CB 30.200 30.200 30.165 0.035 RESID 19 (E): H 8.450 8.450 7.957 0.493 RESID 20 (S): N 110.300 110.300 113.936 -3.636 RESID 20 (S): HA 4.490 4.490 4.354 0.136 RESID 20 (S): CA 58.600 58.600 60.042 -1.442 RESID 20 (S): H 7.570 7.570 7.667 -0.097 RESID 21 (Y): N 125.300 125.300 124.598 0.702 RESID 21 (Y): HA 4.580 4.580 3.886 0.694 RESID 21 (Y): CA 57.700 57.700 55.794 1.906 RESID 21 (Y): CB 37.400 37.400 37.249 0.151 RESID 21 (Y): H 7.560 7.560 7.750 -0.190 RESID 22 (Q): N 130.000 130.000 127.247 2.753 RESID 22 (Q): HA 3.850 3.850 3.987 -0.137 RESID 22 (Q): CA 60.800 60.800 59.347 1.452 RESID 22 (Q): CB 26.300 26.300 26.056 0.243 RESID 22 (Q): H 8.710 8.710 7.933 0.777 RESID 23 (P): HA 4.010 4.010 4.283 -0.273 RESID 24 (L): N 112.400 112.400 117.449 -5.049 RESID 24 (L): HA 4.210 4.210 4.150 0.060 RESID 24 (L): CA 57.300 57.300 57.232 0.068 RESID 24 (L): CB 43.100 43.100 42.167 0.933 RESID 24 (L): H 6.720 6.720 7.401 -0.681 RESID 25 (M): N 116.900 116.900 115.048 1.852 RESID 25 (M): HA 4.510 4.510 4.119 0.392 RESID 25 (M): CA 55.900 55.900 58.507 -2.607 RESID 25 (M): CB 29.100 29.100 32.616 -3.516 RESID 25 (M): H 7.620 7.620 7.366 0.254 RESID 26 (E): N 116.100 116.100 116.188 -0.088 RESID 26 (E): HA 4.140 4.140 4.259 -0.119 RESID 26 (E): CA 58.400 58.400 57.408 0.992 RESID 26 (E): CB 30.300 30.300 29.906 0.394 RESID 26 (E): H 8.060 8.060 7.977 0.083 RESID 27 (M): N 115.100 115.100 116.996 -1.896 RESID 27 (M): HA 4.450 4.450 4.620 -0.170 RESID 27 (M): CA 57.000 57.000 55.424 1.576 RESID 27 (M): CB 36.500 36.500 34.741 1.759 RESID 27 (M): H 7.920 7.920 7.552 0.368 RESID 28 (V): N 107.100 107.100 118.486 -11.386 RESID 28 (V): HA 4.710 4.710 4.389 0.321 RESID 28 (V): CA 58.600 58.600 60.394 -1.794 RESID 28 (V): CB 36.500 36.500 34.562 1.938 RESID 28 (V): H 7.180 7.180 8.056 -0.875 RESID 29 (N): N 115.300 115.300 123.756 -8.456 RESID 29 (N): HA 4.700 4.700 4.856 -0.156 RESID 29 (N): CA 55.800 55.800 53.847 1.952 RESID 29 (N): CB 40.400 40.400 39.814 0.586 RESID 29 (N): H 8.670 8.670 8.572 0.098 RESID 30 (Q): N 108.900 108.900 118.509 -9.609 RESID 30 (Q): HA 4.620 4.620 4.608 0.012 RESID 30 (Q): CA 55.600 55.600 55.016 0.584 RESID 30 (Q): CB 30.400 30.400 28.898 1.502 RESID 30 (Q): H 7.190 7.190 8.412 -1.222 RESID 31 (V): N 122.000 122.000 121.088 0.912 RESID 31 (V): HA 4.910 4.910 4.938 -0.028 RESID 31 (V): CA 62.600 62.600 62.215 0.385 RESID 31 (V): CB 33.800 33.800 32.548 1.252 RESID 31 (V): H 8.860 8.860 7.702 1.158 RESID 32 (T): N 119.200 119.200 123.701 -4.501 RESID 32 (T): HA 4.900 4.900 4.741 0.159 RESID 32 (T): CA 59.100 59.100 60.570 -1.470 RESID 32 (T): CB 70.100 70.100 70.898 -0.798 RESID 32 (T): H 8.910 8.910 9.023 -0.113 RESID 33 (E): H 8.200 8.200 8.792 -0.592 RESID 35 (P): HA 4.120 4.120 4.601 -0.481 RESID 36 (G): N 111.100 111.100 107.801 3.299 RESID 36 (G): CA 44.700 44.700 45.644 -0.944 RESID 36 (G): H 8.570 8.570 8.679 -0.109 RESID 37 (K): HA 3.820 3.820 3.886 -0.066 RESID 37 (K): CA 58.800 58.800 58.363 0.437 RESID 37 (K): CB 32.600 32.600 32.092 0.508 RESID 37 (K): H 7.070 7.070 8.393 -1.323 RESID 38 (D): N 116.100 116.100 116.445 -0.345 RESID 38 (D): HA 4.570 4.570 4.771 -0.201 RESID 38 (D): CA 53.500 53.500 52.931 0.569 RESID 38 (D): CB 40.800 40.800 40.899 -0.099 RESID 38 (D): H 8.250 8.250 8.003 0.247 RESID 39 (D): N 123.300 123.300 120.519 2.781 RESID 39 (D): HA 4.450 4.450 4.866 -0.416 RESID 39 (D): CA 53.500 53.500 52.071 1.429 RESID 39 (D): CB 39.300 39.300 41.807 -2.507 RESID 39 (D): H 7.070 7.070 7.510 -0.440 RESID 40 (P): HA 4.300 4.300 4.521 -0.221 RESID 40 (P): CA 62.500 62.500 63.132 -0.632 RESID 40 (P): CB 32.100 32.100 32.457 -0.357 RESID 41 (Y): N 122.700 122.700 119.997 2.703 RESID 41 (Y): HA 4.600 4.600 4.995 -0.395 RESID 41 (Y): CA 55.100 55.100 55.813 -0.713 RESID 41 (Y): CB 37.500 37.500 39.411 -1.911 RESID 41 (Y): H 8.200 8.200 8.646 -0.446 RESID 42 (P): HA 5.600 5.600 5.005 0.595 RESID 42 (P): CA 62.500 62.500 62.431 0.069 RESID 42 (P): CB 36.100 36.100 33.294 2.806 RESID 43 (Y): N 113.000 113.000 116.397 -3.397 RESID 43 (Y): HA 5.160 5.160 4.788 0.372 RESID 43 (Y): CA 57.700 57.700 57.320 0.380 RESID 43 (Y): CB 40.900 40.900 40.272 0.628 RESID 43 (Y): H 8.640 8.640 8.813 -0.173 RESID 44 (V): N 118.300 118.300 119.925 -1.625 RESID 44 (V): HA 5.500 5.500 4.878 0.622 RESID 44 (V): CA 60.800 60.800 60.967 -0.167 RESID 44 (V): CB 35.300 35.300 36.144 -0.844 RESID 44 (V): H 8.210 8.210 8.225 -0.015 RESID 45 (V): N 127.100 127.100 122.006 5.094 RESID 45 (V): HA 5.510 5.510 5.508 0.002 RESID 45 (V): CA 59.700 59.700 59.283 0.417 RESID 45 (V): CB 35.300 35.300 35.313 -0.013 RESID 45 (V): H 9.960 9.960 9.069 0.891 RESID 46 (I): N 126.500 126.500 124.117 2.383 RESID 46 (I): HA 3.990 3.990 4.824 -0.834 RESID 46 (I): CA 60.900 60.900 59.301 1.599 RESID 46 (I): CB 38.200 38.200 36.501 1.699 RESID 46 (I): H 8.160 8.160 7.955 0.205 RESID 47 (G): N 116.200 116.200 114.977 1.223 RESID 47 (G): CA 44.900 44.900 45.971 -1.071 RESID 47 (G): H 8.100 8.100 8.635 -0.535 RESID 48 (D): N 118.000 118.000 118.369 -0.369 RESID 48 (D): HA 4.490 4.490 5.105 -0.615 RESID 48 (D): CA 54.900 54.900 52.605 2.295 RESID 48 (D): CB 42.500 42.500 44.241 -1.741 RESID 48 (D): H 8.150 8.150 8.272 -0.122 RESID 49 (Q): N 118.000 118.000 121.225 -3.225 RESID 49 (Q): HA 4.910 4.910 4.473 0.437 RESID 49 (Q): CA 55.000 55.000 55.868 -0.868 RESID 49 (Q): CB 31.100 31.100 30.115 0.985 RESID 49 (Q): H 8.400 8.400 8.388 0.012 RESID 50 (S): N 115.900 115.900 122.060 -6.160 RESID 50 (S): CA 58.200 58.200 59.000 -0.800 RESID 50 (S): CB 64.700 64.700 61.932 2.768 RESID 50 (S): H 8.770 8.770 8.903 -0.133 RESID 53 (P): HA 4.300 4.300 4.551 -0.251 RESID 54 (F): N 126.200 126.200 124.716 1.484 RESID 54 (F): HA 4.860 4.860 4.601 0.259 RESID 54 (F): CA 53.100 53.100 57.889 -4.789 RESID 54 (F): CB 40.400 40.400 40.647 -0.247 RESID 54 (F): H 8.620 8.620 8.392 0.228 RESID 56 (T): HA 4.910 4.910 4.508 0.402 RESID 57 (K): N 123.900 123.900 123.450 0.450 RESID 57 (K): HA 4.670 4.670 4.061 0.609 RESID 57 (K): CA 56.900 56.900 56.870 0.030 RESID 57 (K): CB 31.400 31.400 30.847 0.553 RESID 57 (K): H 8.760 8.760 8.852 -0.092 RESID 58 (S): N 113.900 113.900 115.798 -1.898 RESID 58 (S): HA 4.690 4.690 4.383 0.307 RESID 58 (S): CA 55.000 55.000 58.420 -3.420 RESID 58 (S): CB 63.000 63.000 63.893 -0.893 RESID 58 (S): H 8.400 8.400 8.348 0.052 RESID 63 (N): N 117.100 117.100 123.101 -6.001 RESID 63 (N): HA 5.660 5.660 5.556 0.104 RESID 63 (N): CA 53.100 53.100 51.973 1.127 RESID 63 (N): CB 41.400 41.400 42.269 -0.869 RESID 63 (N): H 8.260 8.260 8.563 -0.303 RESID 64 (I): N 120.300 120.300 119.412 0.888 RESID 64 (I): HA 4.620 4.620 4.585 0.035 RESID 64 (I): CA 61.300 61.300 59.182 2.118 RESID 64 (I): CB 43.200 43.200 40.856 2.344 RESID 64 (I): H 8.910 8.910 8.456 0.454 RESID 65 (T): N 124.100 124.100 120.881 3.219 RESID 65 (T): HA 5.490 5.490 4.633 0.857 RESID 65 (T): CA 61.900 61.900 61.126 0.774 RESID 65 (T): CB 70.200 70.200 69.967 0.233 RESID 65 (T): H 8.940 8.940 8.197 0.743 RESID 66 (M): N 126.700 126.700 129.872 -3.172 RESID 66 (M): HA 5.050 5.050 4.700 0.350 RESID 66 (M): CA 55.100 55.100 54.698 0.402 RESID 66 (M): CB 38.100 38.100 36.638 1.462 RESID 66 (M): H 9.200 9.200 8.901 0.299 RESID 67 (D): N 123.500 123.500 125.674 -2.174 RESID 67 (D): HA 5.410 5.410 5.523 -0.113 RESID 67 (D): CA 53.000 53.000 52.632 0.368 RESID 67 (D): CB 43.500 43.500 44.392 -0.892 RESID 67 (D): H 7.720 7.720 8.086 -0.366 RESID 68 (F): N 116.900 116.900 119.799 -2.899 RESID 68 (F): HA 4.830 4.830 4.927 -0.097 RESID 68 (F): CA 57.000 57.000 56.347 0.653 RESID 68 (F): CB 43.000 43.000 41.342 1.658 RESID 68 (F): H 9.130 9.130 9.027 0.103 RESID 69 (H): N 120.400 120.400 121.729 -1.329 RESID 69 (H): HA 5.430 5.430 4.889 0.541 RESID 69 (H): CA 55.200 55.200 54.444 0.756 RESID 69 (H): CB 35.100 35.100 31.306 3.794 RESID 69 (H): H 9.350 9.350 9.352 -0.002 RESID 70 (V): N 124.900 124.900 121.790 3.110 RESID 70 (V): HA 4.440 4.440 4.416 0.024 RESID 70 (V): CA 62.000 62.000 60.896 1.104 RESID 70 (V): CB 34.300 34.300 33.777 0.523 RESID 70 (V): H 9.610 9.610 8.571 1.039 RESID 71 (W): N 129.500 129.500 125.980 3.520 RESID 71 (W): HA 4.940 4.940 5.306 -0.366 RESID 71 (W): CA 55.800 55.800 55.574 0.226 RESID 71 (W): CB 31.000 31.000 32.973 -1.973 RESID 71 (W): H 8.790 8.790 8.993 -0.203 RESID 72 (G): CA 44.400 44.400 44.971 -0.571 RESID 73 (G): N 105.500 105.500 111.049 -5.549 RESID 73 (G): CA 44.800 44.800 44.777 0.023 RESID 73 (G): H 8.710 8.710 8.693 0.017 RESID 74 (T): N 114.200 114.200 114.081 0.119 RESID 74 (T): HA 4.460 4.460 4.585 -0.125 RESID 74 (T): CA 62.700 62.700 61.737 0.963 RESID 74 (T): CB 70.000 70.000 69.574 0.426 RESID 74 (T): H 9.010 9.010 7.653 1.357 RESID 75 (T): N 110.800 110.800 117.422 -6.622 RESID 75 (T): CA 59.100 59.100 60.450 -1.350 RESID 75 (T): H 7.960 7.960 7.794 0.166 RESID 76 (R): CA 60.300 60.300 59.198 1.102 RESID 76 (R): CB 29.600 29.600 30.163 -0.563 RESID 77 (A): N 120.500 120.500 118.608 1.892 RESID 77 (A): HA 4.020 4.020 4.144 -0.124 RESID 77 (A): CA 55.400 55.400 54.708 0.692 RESID 77 (A): CB 18.700 18.700 18.368 0.332 RESID 77 (A): H 8.290 8.290 8.142 0.148 RESID 78 (E): N 118.800 118.800 119.213 -0.413 RESID 78 (E): HA 4.040 4.040 4.077 -0.037 RESID 78 (E): CA 59.700 59.700 58.875 0.825 RESID 78 (E): CB 30.500 30.500 29.144 1.356 RESID 78 (E): H 7.930 7.930 7.905 0.025 RESID 79 (A): N 119.700 119.700 120.887 -1.187 RESID 79 (A): HA 3.880 3.880 4.025 -0.145 RESID 79 (A): CA 55.500 55.500 55.735 -0.235 RESID 79 (A): CB 18.400 18.400 18.099 0.301 RESID 79 (A): H 7.470 7.470 7.619 -0.149 RESID 80 (Q): N 120.700 120.700 117.663 3.037 RESID 80 (Q): HA 3.830 3.830 4.121 -0.291 RESID 80 (Q): CA 59.200 59.200 58.266 0.934 RESID 80 (Q): CB 28.700 28.700 28.260 0.440 RESID 80 (Q): H 8.690 8.690 8.113 0.577 RESID 81 (D): N 123.100 123.100 121.608 1.492 RESID 81 (D): HA 4.370 4.370 4.411 -0.041 RESID 81 (D): CA 58.500 58.500 57.609 0.891 RESID 81 (D): CB 40.300 40.300 40.500 -0.200 RESID 81 (D): H 8.480 8.480 8.149 0.331 RESID 82 (I): N 119.300 119.300 116.857 2.443 RESID 82 (I): HA 3.540 3.540 3.777 -0.237 RESID 82 (I): CA 66.700 66.700 65.143 1.557 RESID 82 (I): CB 38.500 38.500 37.457 1.043 RESID 82 (I): H 8.340 8.340 8.288 0.052 RESID 83 (S): N 114.800 114.800 117.114 -2.314 RESID 83 (S): HA 4.560 4.560 4.074 0.486 RESID 83 (S): CA 63.500 63.500 62.196 1.304 RESID 83 (S): H 7.880 7.880 7.873 0.007 RESID 84 (S): N 117.400 117.400 118.120 -0.720 RESID 84 (S): HA 4.400 4.400 4.171 0.229 RESID 84 (S): CA 58.100 58.100 62.129 -4.029 RESID 84 (S): H 8.320 8.320 8.301 0.019 RESID 85 (R): N 121.100 121.100 122.611 -1.511 RESID 85 (R): HA 4.090 4.090 4.226 -0.136 RESID 85 (R): CA 58.700 58.700 59.162 -0.462 RESID 85 (R): H 7.780 7.780 8.047 -0.267 RESID 86 (V): N 121.200 121.200 120.809 0.391 RESID 86 (V): HA 3.360 3.360 3.655 -0.295 RESID 86 (V): CA 67.500 67.500 66.286 1.214 RESID 86 (V): CB 31.000 31.000 31.807 -0.807 RESID 86 (V): H 8.190 8.190 8.112 0.078 RESID 87 (L): N 117.500 117.500 121.114 -3.614 RESID 87 (L): HA 3.690 3.690 3.829 -0.139 RESID 87 (L): CA 58.300 58.300 58.158 0.142 RESID 87 (L): CB 41.300 41.300 41.089 0.211 RESID 87 (L): H 7.330 7.330 7.756 -0.426 RESID 88 (E): N 118.500 118.500 119.566 -1.066 RESID 88 (E): HA 3.620 3.620 3.968 -0.348 RESID 88 (E): CA 59.100 59.100 58.886 0.214 RESID 88 (E): CB 30.600 30.600 29.676 0.924 RESID 88 (E): H 7.810 7.810 8.123 -0.313 RESID 89 (A): N 121.800 121.800 121.832 -0.032 RESID 89 (A): HA 3.060 3.060 3.288 -0.228 RESID 89 (A): CA 54.400 54.400 54.702 -0.302 RESID 89 (A): CB 20.200 20.200 18.516 1.684 RESID 89 (A): H 7.820 7.820 7.887 -0.067 RESID 90 (L): N 113.600 113.600 118.063 -4.463 RESID 90 (L): HA 4.020 4.020 3.894 0.126 RESID 90 (L): CA 57.200 57.200 58.061 -0.861 RESID 90 (L): CB 43.700 43.700 42.027 1.673 RESID 90 (L): H 7.570 7.570 7.900 -0.330 RESID 91 (T): N 102.400 102.400 110.085 -7.685 RESID 91 (T): HA 4.510 4.510 4.310 0.200 RESID 91 (T): CA 61.500 61.500 62.187 -0.687 RESID 91 (T): CB 71.300 71.300 68.727 2.574 RESID 91 (T): H 7.280 7.280 7.388 -0.108 RESID 92 (Y): N 123.600 123.600 123.006 0.594 RESID 92 (Y): HA 4.330 4.330 4.419 -0.089 RESID 92 (Y): CA 59.700 59.700 59.282 0.418 RESID 92 (Y): CB 37.600 37.600 38.940 -1.340 RESID 92 (Y): H 7.900 7.900 8.157 -0.257 RESID 93 (K): N 117.500 117.500 119.043 -1.543 RESID 93 (K): HA 4.550 4.550 4.559 -0.009 RESID 93 (K): CA 53.700 53.700 52.479 1.221 RESID 93 (K): CB 33.500 33.500 33.020 0.480 RESID 93 (K): H 7.000 7.000 6.684 0.316 RESID 94 (P): HA 4.370 4.370 4.393 -0.023 RESID 94 (P): CA 63.600 63.600 62.129 1.471 RESID 94 (P): CB 32.700 32.700 32.754 -0.054 RESID 95 (L): N 125.400 125.400 122.303 3.097 RESID 95 (L): HA 4.620 4.620 4.407 0.213 RESID 95 (L): CA 53.800 53.800 54.739 -0.939 RESID 95 (L): CB 43.600 43.600 41.047 2.553 RESID 95 (L): H 8.380 8.380 8.533 -0.153 RESID 96 (M): N 123.100 123.100 123.737 -0.637 RESID 96 (M): HA 5.480 5.480 5.346 0.134 RESID 96 (M): CA 55.200 55.200 54.789 0.411 RESID 96 (M): CB 37.200 37.200 36.967 0.233 RESID 96 (M): H 8.480 8.480 8.461 0.019 RESID 97 (F): N 122.900 122.900 125.727 -2.827 RESID 97 (F): HA 4.390 4.390 5.056 -0.666 RESID 97 (F): CA 60.300 60.300 57.784 2.516 RESID 97 (F): CB 43.100 43.100 41.416 1.684 RESID 97 (F): H 8.640 8.640 9.318 -0.678 RESID 98 (E): N 125.300 125.300 123.989 1.311 RESID 98 (E): HA 3.430 3.430 3.621 -0.191 RESID 98 (E): CA 58.200 58.200 57.964 0.236 RESID 98 (E): CB 28.400 28.400 27.792 0.608 RESID 98 (E): H 8.640 8.640 8.645 -0.005 RESID 99 (G): N 107.100 107.100 106.766 0.334 RESID 99 (G): CA 45.700 45.700 44.488 1.212 RESID 99 (G): H 8.250 8.250 7.458 0.792 RESID 100 (F): N 120.200 120.200 121.021 -0.821 RESID 100 (F): HA 4.730 4.730 4.608 0.122 RESID 100 (F): CA 57.900 57.900 56.000 1.900 RESID 100 (F): CB 43.000 43.000 41.057 1.943 RESID 100 (F): H 8.310 8.310 7.929 0.381 RESID 101 (T): N 116.100 116.100 119.226 -3.126 RESID 101 (T): HA 4.970 4.970 4.924 0.046 RESID 101 (T): CA 61.900 61.900 61.178 0.722 RESID 101 (T): CB 71.400 71.400 70.673 0.727 RESID 101 (T): H 8.250 8.250 8.322 -0.072 RESID 102 (F): N 123.200 123.200 127.188 -3.988 RESID 102 (F): HA 5.610 5.610 4.745 0.865 RESID 102 (F): CA 55.600 55.600 57.005 -1.405 RESID 102 (F): CB 42.600 42.600 40.634 1.966 RESID 102 (F): H 8.840 8.840 8.747 0.093 RESID 103 (V): N 120.000 120.000 124.158 -4.158 RESID 103 (V): HA 4.500 4.500 4.370 0.130 RESID 103 (V): CA 61.200 61.200 60.728 0.472 RESID 103 (V): CB 35.200 35.200 34.034 1.166 RESID 103 (V): H 8.460 8.460 8.334 0.126 RESID 104 (A): N 130.400 130.400 130.661 -0.261 RESID 104 (A): HA 3.840 3.840 4.910 -1.070 RESID 104 (A): CA 52.400 52.400 52.039 0.360 RESID 104 (A): CB 17.800 17.800 19.708 -1.908 RESID 104 (A): H 9.210 9.210 8.620 0.590 RESID 105 (K): N 127.100 127.100 126.815 0.285 RESID 105 (K): HA 4.230 4.230 4.453 -0.223 RESID 105 (K): CA 56.200 56.200 55.362 0.838 RESID 105 (K): H 8.670 8.670 8.642 0.028 RESID 112 (V): HA 4.500 4.500 4.606 -0.106 RESID 112 (V): CA 62.200 62.200 61.231 0.969 RESID 112 (V): CB 33.500 33.500 33.562 -0.062 RESID 113 (I): N 125.200 125.200 127.486 -2.286 RESID 113 (I): HA 4.520 4.520 4.487 0.033 RESID 113 (I): CA 59.900 59.900 60.163 -0.262 RESID 113 (I): CB 41.700 41.700 40.827 0.873 RESID 113 (I): H 8.760 8.760 8.812 -0.052 RESID 114 (T): N 119.000 119.000 121.566 -2.566 RESID 114 (T): HA 4.560 4.560 4.344 0.216 RESID 114 (T): CA 62.300 62.300 62.333 -0.033 RESID 114 (T): CB 69.400 69.400 69.504 -0.104 RESID 114 (T): H 8.380 8.380 8.528 -0.148 RESID 115 (D): N 126.200 126.200 124.201 1.999 RESID 115 (D): HA 4.650 4.650 4.784 -0.134 RESID 115 (D): CA 54.500 54.500 53.452 1.048 RESID 115 (D): CB 43.300 43.300 41.134 2.166 RESID 115 (D): H 8.920 8.920 8.394 0.526 RESID 116 (T): HA 3.990 3.990 4.074 -0.084 RESID 116 (T): CA 64.800 64.800 64.714 0.086 RESID 116 (T): CB 69.200 69.200 68.775 0.425 RESID 117 (D): N 120.500 120.500 120.797 -0.297 RESID 117 (D): CA 54.800 54.800 53.710 1.090 RESID 117 (D): CB 39.700 39.700 41.013 -1.313 RESID 117 (D): H 8.360 8.360 8.147 0.213 RESID 118 (G): N 108.600 108.600 108.135 0.465 RESID 118 (G): CA 45.800 45.800 45.343 0.457 RESID 118 (G): H 8.310 8.310 8.120 0.190 RESID 119 (V): N 118.600 118.600 120.186 -1.586 RESID 119 (V): HA 4.200 4.200 4.337 -0.137 RESID 119 (V): CA 63.200 63.200 61.554 1.646 RESID 119 (V): CB 36.000 36.000 31.702 4.298 RESID 119 (V): H 8.500 8.500 7.712 0.788 RESID 120 (T): N 123.300 123.300 122.491 0.809 RESID 120 (T): HA 4.030 4.030 4.415 -0.385 RESID 120 (T): CA 64.800 64.800 62.477 2.323 RESID 120 (T): CB 68.400 68.400 69.097 -0.697 RESID 120 (T): H 9.700 9.700 8.332 1.368 RESID 121 (K): N 125.500 125.500 129.027 -3.527 RESID 121 (K): HA 4.550 4.550 4.687 -0.137 RESID 121 (K): CA 54.300 54.300 55.660 -1.359 RESID 121 (K): H 8.650 8.650 8.630 0.020 RESID 122 (H): N 121.400 121.400 124.813 -3.413 RESID 122 (H): HA 5.080 5.080 5.203 -0.123 RESID 122 (H): CA 51.600 51.600 55.391 -3.791 RESID 122 (H): CB 31.600 31.600 33.096 -1.496 RESID 122 (H): H 8.580 8.580 8.661 -0.081 RESID 123 (G): N 114.000 114.000 113.440 0.560 RESID 123 (G): CA 44.200 44.200 43.837 0.363 RESID 123 (G): H 10.010 10.010 8.501 1.509 RESID 124 (I): N 124.000 124.000 124.037 -0.037 RESID 124 (I): HA 4.480 4.480 4.685 -0.205 RESID 124 (I): CA 60.700 60.700 58.944 1.756 RESID 124 (I): CB 41.100 41.100 40.781 0.319 RESID 124 (I): H 8.740 8.740 8.085 0.655 RESID 125 (I): N 126.200 126.200 129.411 -3.211 RESID 125 (I): HA 4.780 4.780 4.279 0.501 RESID 125 (I): CA 60.100 60.100 60.440 -0.340 RESID 125 (I): CB 41.800 41.800 40.168 1.632 RESID 125 (I): H 8.640 8.640 8.935 -0.295 RESID 126 (K): N 126.300 126.300 129.255 -2.955 RESID 126 (K): HA 5.410 5.410 4.972 0.438 RESID 126 (K): CA 55.600 55.600 54.967 0.633 RESID 126 (K): CB 36.100 36.100 35.442 0.658 RESID 126 (K): H 8.990 8.990 8.246 0.744 RESID 127 (V): N 126.300 126.300 125.183 1.117 RESID 127 (V): HA 4.560 4.560 4.677 -0.117 RESID 127 (V): CA 61.100 61.100 59.218 1.882 RESID 127 (V): CB 36.000 36.000 36.266 -0.266 RESID 127 (V): H 8.880 8.880 8.890 -0.010 RESID 128 (R): N 126.600 126.600 126.417 0.183 RESID 128 (R): HA 4.960 4.960 4.891 0.069 RESID 128 (R): CA 55.600 55.600 53.631 1.969 RESID 128 (R): CB 32.600 32.600 33.275 -0.675 RESID 128 (R): H 8.720 8.720 8.039 0.681 RESID 129 (F): N 125.700 125.700 123.990 1.710 RESID 129 (F): HA 5.610 5.610 5.516 0.094 RESID 129 (F): CA 56.600 56.600 55.913 0.687 RESID 129 (F): CB 42.400 42.400 41.893 0.507 RESID 129 (F): H 9.720 9.720 8.758 0.962 RESID 130 (T): N 114.700 114.700 117.646 -2.946 RESID 130 (T): HA 5.070 5.070 4.836 0.234 RESID 130 (T): CA 61.800 61.800 61.942 -0.142 RESID 130 (T): CB 71.100 71.100 71.241 -0.141 RESID 130 (T): H 9.100 9.100 9.245 -0.145 RESID 131 (I): N 123.000 123.000 121.834 1.166 RESID 131 (I): CA 61.400 61.400 60.383 1.017 RESID 131 (I): H 8.400 8.400 8.287 0.113 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.442 -1.988 ----- RESID 6 (A): 2.140 -0.962 ----- -0.043 1.055 -0.151 RESID 7 (S): -2.599 -0.538 ----- 1.142 ----- 0.027 RESID 8 (R): -0.309 -0.134 ----- 1.003 0.028 -0.232 RESID 9 (A): -1.012 0.138 ----- 0.622 2.191 -0.102 RESID 10 (L): 1.503 -1.113 ----- 0.181 -0.315 0.657 RESID 11 (Q): 0.314 -0.616 ----- 1.754 -0.594 -0.734 RESID 12 (K): -2.981 -0.506 ----- -0.447 0.548 -0.042 RESID 13 (A): -0.761 -0.465 ----- 0.721 1.177 0.542 RESID 14 (T): -7.173 -0.447 ----- -0.369 0.681 0.039 RESID 15 (V): 0.771 -0.298 ----- 2.116 -0.203 -0.619 RESID 16 (E): -1.727 -0.027 ----- 0.471 -0.129 -0.493 RESID 17 (N): 1.245 -0.505 ----- 1.025 -0.615 -0.033 RESID 18 (L): -1.446 -0.248 ----- 2.605 1.111 0.210 RESID 19 (E): -6.084 0.512 ----- -0.191 0.035 0.493 RESID 20 (S): -3.636 0.136 ----- -1.442 ----- -0.097 RESID 21 (Y): 0.702 0.694 ----- 1.906 0.151 -0.190 RESID 22 (Q): 2.753 -0.137 ----- 1.452 0.243 0.777 RESID 23 (P): ----- -0.273 ----- ----- ----- ----- RESID 24 (L): -5.049 0.060 ----- 0.068 0.933 -0.681 RESID 25 (M): 1.852 0.392 ----- -2.607 -3.516 0.254 RESID 26 (E): -0.088 -0.119 ----- 0.992 0.394 0.083 RESID 27 (M): -1.896 -0.170 ----- 1.576 1.759 0.368 RESID 28 (V): -11.386 0.321 ----- -1.794 1.938 -0.875 RESID 29 (N): -8.456 -0.156 ----- 1.952 0.586 0.098 RESID 30 (Q): -9.609 0.012 ----- 0.584 1.502 -1.222 RESID 31 (V): 0.912 -0.028 ----- 0.385 1.252 1.158 RESID 32 (T): -4.501 0.159 ----- -1.470 -0.798 -0.113 RESID 33 (E): ----- ----- ----- ----- ----- -0.592 RESID 35 (P): ----- -0.481 ----- ----- ----- ----- RESID 36 (G): 3.299 ----- ----- -0.944 ----- -0.109 RESID 37 (K): ----- -0.066 ----- 0.437 0.508 -1.323 RESID 38 (D): -0.345 -0.201 ----- 0.569 -0.099 0.247 RESID 39 (D): 2.781 -0.416 ----- 1.429 -2.507 -0.440 RESID 40 (P): ----- -0.221 ----- -0.632 -0.357 ----- RESID 41 (Y): 2.703 -0.395 ----- -0.713 -1.911 -0.446 RESID 42 (P): ----- 0.595 ----- 0.069 2.806 ----- RESID 43 (Y): -3.397 0.372 ----- 0.380 0.628 -0.173 RESID 44 (V): -1.625 0.622 ----- -0.167 -0.844 -0.015 RESID 45 (V): 5.094 0.002 ----- 0.417 -0.013 0.891 RESID 46 (I): 2.383 -0.834 ----- 1.599 1.699 0.205 RESID 47 (G): 1.223 ----- ----- -1.071 ----- -0.535 RESID 48 (D): -0.369 -0.615 ----- 2.295 -1.741 -0.122 RESID 49 (Q): -3.225 0.437 ----- -0.868 0.985 0.012 RESID 50 (S): -6.160 ----- ----- -0.800 2.768 -0.133 RESID 53 (P): ----- -0.251 ----- ----- ----- ----- RESID 54 (F): 1.484 0.259 ----- -4.789 -0.247 0.228 RESID 56 (T): ----- 0.402 ----- ----- ----- ----- RESID 57 (K): 0.450 0.609 ----- 0.030 0.553 -0.092 RESID 58 (S): -1.898 0.307 ----- -3.420 -0.893 0.052 RESID 63 (N): -6.001 0.104 ----- 1.127 -0.869 -0.303 RESID 64 (I): 0.888 0.035 ----- 2.118 2.344 0.454 RESID 65 (T): 3.219 0.857 ----- 0.774 0.233 0.743 RESID 66 (M): -3.172 0.350 ----- 0.402 1.462 0.299 RESID 67 (D): -2.174 -0.113 ----- 0.368 -0.892 -0.366 RESID 68 (F): -2.899 -0.097 ----- 0.653 1.658 0.103 RESID 69 (H): -1.329 0.541 ----- 0.756 3.794 -0.002 RESID 70 (V): 3.110 0.024 ----- 1.104 0.523 1.039 RESID 71 (W): 3.520 -0.366 ----- 0.226 -1.973 -0.203 RESID 72 (G): ----- ----- ----- -0.571 ----- ----- RESID 73 (G): -5.549 ----- ----- 0.023 ----- 0.017 RESID 74 (T): 0.119 -0.125 ----- 0.963 0.426 1.357 RESID 75 (T): -6.622 ----- ----- -1.350 ----- 0.166 RESID 76 (R): ----- ----- ----- 1.102 -0.563 ----- RESID 77 (A): 1.892 -0.124 ----- 0.692 0.332 0.148 RESID 78 (E): -0.413 -0.037 ----- 0.825 1.356 0.025 RESID 79 (A): -1.187 -0.145 ----- -0.235 0.301 -0.149 RESID 80 (Q): 3.037 -0.291 ----- 0.934 0.440 0.577 RESID 81 (D): 1.492 -0.041 ----- 0.891 -0.200 0.331 RESID 82 (I): 2.443 -0.237 ----- 1.557 1.043 0.052 RESID 83 (S): -2.314 0.486 ----- 1.304 ----- 0.007 RESID 84 (S): -0.720 0.229 ----- -4.029 ----- 0.019 RESID 85 (R): -1.511 -0.136 ----- -0.462 ----- -0.267 RESID 86 (V): 0.391 -0.295 ----- 1.214 -0.807 0.078 RESID 87 (L): -3.614 -0.139 ----- 0.142 0.211 -0.426 RESID 88 (E): -1.066 -0.348 ----- 0.214 0.924 -0.313 RESID 89 (A): -0.032 -0.228 ----- -0.302 1.684 -0.067 RESID 90 (L): -4.463 0.126 ----- -0.861 1.673 -0.330 RESID 91 (T): -7.685 0.200 ----- -0.687 2.574 -0.108 RESID 92 (Y): 0.594 -0.089 ----- 0.418 -1.340 -0.257 RESID 93 (K): -1.543 -0.009 ----- 1.221 0.480 0.316 RESID 94 (P): ----- -0.023 ----- 1.471 -0.054 ----- RESID 95 (L): 3.097 0.213 ----- -0.939 2.553 -0.153 RESID 96 (M): -0.637 0.134 ----- 0.411 0.233 0.019 RESID 97 (F): -2.827 -0.666 ----- 2.516 1.684 -0.678 RESID 98 (E): 1.311 -0.191 ----- 0.236 0.608 -0.005 RESID 99 (G): 0.334 ----- ----- 1.212 ----- 0.792 RESID 100 (F): -0.821 0.122 ----- 1.900 1.943 0.381 RESID 101 (T): -3.126 0.046 ----- 0.722 0.727 -0.072 RESID 102 (F): -3.988 0.865 ----- -1.405 1.966 0.093 RESID 103 (V): -4.158 0.130 ----- 0.472 1.166 0.126 RESID 104 (A): -0.261 -1.070 ----- 0.360 -1.908 0.590 RESID 105 (K): 0.285 -0.223 ----- 0.838 ----- 0.028 RESID 112 (V): ----- -0.106 ----- 0.969 -0.062 ----- RESID 113 (I): -2.286 0.033 ----- -0.262 0.873 -0.052 RESID 114 (T): -2.566 0.216 ----- -0.033 -0.104 -0.148 RESID 115 (D): 1.999 -0.134 ----- 1.048 2.166 0.526 RESID 116 (T): ----- -0.084 ----- 0.086 0.425 ----- RESID 117 (D): -0.297 ----- ----- 1.090 -1.313 0.213 RESID 118 (G): 0.465 ----- ----- 0.457 ----- 0.190 RESID 119 (V): -1.586 -0.137 ----- 1.646 4.298 0.788 RESID 120 (T): 0.809 -0.385 ----- 2.323 -0.697 1.368 RESID 121 (K): -3.527 -0.137 ----- -1.359 ----- 0.020 RESID 122 (H): -3.413 -0.123 ----- -3.791 -1.496 -0.081 RESID 123 (G): 0.560 ----- ----- 0.363 ----- 1.509 RESID 124 (I): -0.037 -0.205 ----- 1.756 0.319 0.655 RESID 125 (I): -3.211 0.501 ----- -0.340 1.632 -0.295 RESID 126 (K): -2.955 0.438 ----- 0.633 0.658 0.744 RESID 127 (V): 1.117 -0.117 ----- 1.882 -0.266 -0.010 RESID 128 (R): 0.183 0.069 ----- 1.969 -0.675 0.681 RESID 129 (F): 1.710 0.094 ----- 0.687 0.507 0.962 RESID 130 (T): -2.946 0.234 ----- -0.142 -0.141 -0.145 RESID 131 (I): 1.166 ----- ----- 1.017 ----- 0.113 DATA CS_STAT_INFO N RMS: 3.260 ppm Count: 99 Average Difference: 1.124 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 114 Average Difference: 0.033 +/- 0.410 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: 1.350 ppm Count: 108 Average Difference: -0.322 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 93 Average Difference: -0.406 +/- 1.341 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 101 Average Difference: -0.078 +/- 0.499 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.864 -0.624 RESID 3 (W): CB 29.900 29.900 30.939 -1.039 RESID 5 (L): CA 57.800 57.800 57.259 0.541 RESID 5 (L): CB 39.700 39.700 41.314 -1.614 RESID 6 (A): N 122.500 122.500 121.045 1.455 RESID 6 (A): HA 2.980 2.980 4.174 -1.194 RESID 6 (A): CA 54.700 54.700 54.884 -0.184 RESID 6 (A): CB 18.800 18.800 18.376 0.424 RESID 6 (A): H 8.150 8.150 8.677 -0.527 RESID 7 (S): N 112.300 112.300 114.169 -1.869 RESID 7 (S): HA 3.660 3.660 4.371 -0.711 RESID 7 (S): CA 62.300 62.300 61.989 0.312 RESID 7 (S): H 7.910 7.910 7.830 0.080 RESID 8 (R): N 122.300 122.300 120.456 1.844 RESID 8 (R): HA 3.950 3.950 3.994 -0.044 RESID 8 (R): CA 58.600 58.600 57.904 0.696 RESID 8 (R): CB 29.800 29.800 30.200 -0.400 RESID 8 (R): H 7.390 7.390 7.599 -0.209 RESID 9 (A): N 121.500 121.500 122.960 -1.460 RESID 9 (A): HA 3.870 3.870 3.700 0.170 RESID 9 (A): CA 55.000 55.000 54.650 0.350 RESID 9 (A): CB 19.200 19.200 17.367 1.833 RESID 9 (A): H 7.720 7.720 8.273 -0.553 RESID 10 (L): N 119.000 119.000 118.997 0.003 RESID 10 (L): HA 2.910 2.910 3.970 -1.060 RESID 10 (L): CA 57.600 57.600 57.681 -0.081 RESID 10 (L): CB 40.000 40.000 39.592 0.408 RESID 10 (L): H 7.940 7.940 7.441 0.499 RESID 11 (Q): N 119.300 119.300 118.585 0.715 RESID 11 (Q): HA 3.350 3.350 3.913 -0.563 RESID 11 (Q): CA 60.700 60.700 57.983 2.717 RESID 11 (Q): CB 28.000 28.000 27.473 0.527 RESID 11 (Q): H 7.390 7.390 8.124 -0.734 RESID 12 (K): N 116.200 116.200 121.486 -5.286 RESID 12 (K): HA 3.620 3.620 4.240 -0.620 RESID 12 (K): CA 58.300 58.300 58.777 -0.477 RESID 12 (K): CB 31.800 31.800 31.948 -0.148 RESID 12 (K): H 7.470 7.470 7.467 0.003 RESID 13 (A): N 121.700 121.700 121.881 -0.181 RESID 13 (A): HA 4.170 4.170 4.188 -0.018 RESID 13 (A): CA 55.400 55.400 55.069 0.331 RESID 13 (A): CB 19.600 19.600 18.573 1.027 RESID 13 (A): H 8.560 8.560 8.162 0.398 RESID 14 (T): N 108.700 108.700 116.946 -8.246 RESID 14 (T): HA 3.650 3.650 4.091 -0.441 RESID 14 (T): CA 66.500 66.500 66.824 -0.324 RESID 14 (T): CB 69.300 69.300 68.971 0.329 RESID 14 (T): H 8.210 8.210 7.813 0.397 RESID 15 (V): N 122.600 122.600 121.079 1.521 RESID 15 (V): HA 3.400 3.400 3.878 -0.478 RESID 15 (V): CA 68.400 68.400 65.646 2.754 RESID 15 (V): CB 31.500 31.500 31.338 0.162 RESID 15 (V): H 7.570 7.570 8.521 -0.951 RESID 16 (E): N 117.400 117.400 120.363 -2.963 RESID 16 (E): HA 4.170 4.170 4.410 -0.240 RESID 16 (E): CA 59.700 59.700 59.196 0.504 RESID 16 (E): CB 29.200 29.200 29.406 -0.206 RESID 16 (E): H 7.560 7.560 8.421 -0.861 RESID 17 (N): N 120.900 120.900 119.579 1.321 RESID 17 (N): HA 4.230 4.230 4.700 -0.470 RESID 17 (N): CA 57.200 57.200 56.118 1.082 RESID 17 (N): CB 37.900 37.900 37.833 0.067 RESID 17 (N): H 8.150 8.150 8.162 -0.012 RESID 18 (L): N 119.500 119.500 120.038 -0.538 RESID 18 (L): HA 3.920 3.920 4.098 -0.178 RESID 18 (L): CA 60.100 60.100 57.952 2.148 RESID 18 (L): CB 42.600 42.600 41.849 0.751 RESID 18 (L): H 8.500 8.500 8.157 0.343 RESID 19 (E): N 112.100 112.100 115.093 -2.993 RESID 19 (E): HA 4.600 4.600 4.194 0.406 RESID 19 (E): CA 58.700 58.700 57.995 0.705 RESID 19 (E): CB 30.200 30.200 30.211 -0.011 RESID 19 (E): H 8.450 8.450 8.047 0.403 RESID 20 (S): N 110.300 110.300 115.582 -5.282 RESID 20 (S): HA 4.490 4.490 4.513 -0.023 RESID 20 (S): CA 58.600 58.600 60.429 -1.829 RESID 20 (S): H 7.570 7.570 8.162 -0.592 RESID 21 (Y): N 125.300 125.300 125.755 -0.455 RESID 21 (Y): HA 4.580 4.580 3.881 0.699 RESID 21 (Y): CA 57.700 57.700 55.408 2.292 RESID 21 (Y): CB 37.400 37.400 37.278 0.122 RESID 21 (Y): H 7.560 7.560 8.033 -0.473 RESID 22 (Q): N 130.000 130.000 128.377 1.623 RESID 22 (Q): HA 3.850 3.850 3.794 0.056 RESID 22 (Q): CA 60.800 60.800 59.841 0.959 RESID 22 (Q): CB 26.300 26.300 25.997 0.303 RESID 22 (Q): H 8.710 8.710 8.170 0.540 RESID 23 (P): HA 4.010 4.010 4.211 -0.201 RESID 24 (L): N 112.400 112.400 120.379 -7.979 RESID 24 (L): HA 4.210 4.210 4.011 0.199 RESID 24 (L): CA 57.300 57.300 57.757 -0.457 RESID 24 (L): CB 43.100 43.100 42.032 1.068 RESID 24 (L): H 6.720 6.720 7.882 -1.162 RESID 25 (M): N 116.900 116.900 116.397 0.503 RESID 25 (M): HA 4.510 4.510 4.264 0.246 RESID 25 (M): CA 55.900 55.900 57.626 -1.726 RESID 25 (M): CB 29.100 29.100 31.202 -2.102 RESID 25 (M): H 7.620 7.620 7.576 0.044 RESID 26 (E): N 116.100 116.100 118.765 -2.665 RESID 26 (E): HA 4.140 4.140 4.160 -0.020 RESID 26 (E): CA 58.400 58.400 58.549 -0.149 RESID 26 (E): CB 30.300 30.300 29.867 0.433 RESID 26 (E): H 8.060 8.060 7.792 0.268 RESID 27 (M): N 115.100 115.100 116.322 -1.222 RESID 27 (M): HA 4.450 4.450 4.427 0.023 RESID 27 (M): CA 57.000 57.000 56.437 0.563 RESID 27 (M): CB 36.500 36.500 34.011 2.489 RESID 27 (M): H 7.920 7.920 7.729 0.191 RESID 28 (V): N 107.100 107.100 111.438 -4.338 RESID 28 (V): HA 4.710 4.710 4.568 0.142 RESID 28 (V): CA 58.600 58.600 59.810 -1.210 RESID 28 (V): CB 36.500 36.500 34.078 2.422 RESID 28 (V): H 7.180 7.180 7.869 -0.689 RESID 29 (N): N 115.300 115.300 120.217 -4.917 RESID 29 (N): HA 4.700 4.700 4.986 -0.286 RESID 29 (N): CA 55.800 55.800 53.751 2.049 RESID 29 (N): CB 40.400 40.400 39.667 0.733 RESID 29 (N): H 8.670 8.670 9.065 -0.395 RESID 30 (Q): N 108.900 108.900 119.017 -10.117 RESID 30 (Q): HA 4.620 4.620 4.601 0.019 RESID 30 (Q): CA 55.600 55.600 54.880 0.720 RESID 30 (Q): CB 30.400 30.400 28.048 2.352 RESID 30 (Q): H 7.190 7.190 8.493 -1.303 RESID 31 (V): N 122.000 122.000 118.261 3.739 RESID 31 (V): HA 4.910 4.910 5.065 -0.155 RESID 31 (V): CA 62.600 62.600 61.035 1.565 RESID 31 (V): CB 33.800 33.800 31.243 2.557 RESID 31 (V): H 8.860 8.860 7.431 1.429 RESID 32 (T): N 119.200 119.200 121.200 -2.000 RESID 32 (T): HA 4.900 4.900 4.709 0.191 RESID 32 (T): CA 59.100 59.100 60.325 -1.225 RESID 32 (T): CB 70.100 70.100 72.208 -2.108 RESID 32 (T): H 8.910 8.910 8.708 0.202 RESID 33 (E): H 8.200 8.200 9.067 -0.867 RESID 35 (P): HA 4.120 4.120 4.585 -0.465 RESID 36 (G): N 111.100 111.100 112.148 -1.048 RESID 36 (G): CA 44.700 44.700 45.481 -0.781 RESID 36 (G): H 8.570 8.570 8.917 -0.347 RESID 37 (K): HA 3.820 3.820 4.571 -0.751 RESID 37 (K): CA 58.800 58.800 58.302 0.498 RESID 37 (K): CB 32.600 32.600 32.308 0.292 RESID 37 (K): H 7.070 7.070 8.546 -1.476 RESID 38 (D): N 116.100 116.100 116.596 -0.496 RESID 38 (D): HA 4.570 4.570 4.703 -0.133 RESID 38 (D): CA 53.500 53.500 53.097 0.403 RESID 38 (D): CB 40.800 40.800 39.531 1.269 RESID 38 (D): H 8.250 8.250 8.413 -0.163 RESID 39 (D): N 123.300 123.300 122.397 0.903 RESID 39 (D): HA 4.450 4.450 4.676 -0.226 RESID 39 (D): CA 53.500 53.500 52.055 1.445 RESID 39 (D): CB 39.300 39.300 41.173 -1.873 RESID 39 (D): H 7.070 7.070 7.318 -0.248 RESID 40 (P): HA 4.300 4.300 4.150 0.150 RESID 40 (P): CA 62.500 62.500 62.694 -0.194 RESID 40 (P): CB 32.100 32.100 32.559 -0.459 RESID 41 (Y): N 122.700 122.700 119.516 3.184 RESID 41 (Y): HA 4.600 4.600 4.895 -0.295 RESID 41 (Y): CA 55.100 55.100 56.750 -1.650 RESID 41 (Y): CB 37.500 37.500 38.143 -0.643 RESID 41 (Y): H 8.200 8.200 8.383 -0.183 RESID 42 (P): HA 5.600 5.600 5.181 0.419 RESID 42 (P): CA 62.500 62.500 62.793 -0.293 RESID 42 (P): CB 36.100 36.100 33.321 2.780 RESID 43 (Y): N 113.000 113.000 116.521 -3.521 RESID 43 (Y): HA 5.160 5.160 4.829 0.331 RESID 43 (Y): CA 57.700 57.700 57.395 0.305 RESID 43 (Y): CB 40.900 40.900 39.802 1.098 RESID 43 (Y): H 8.640 8.640 8.659 -0.019 RESID 44 (V): N 118.300 118.300 120.744 -2.444 RESID 44 (V): HA 5.500 5.500 4.882 0.618 RESID 44 (V): CA 60.800 60.800 60.895 -0.095 RESID 44 (V): CB 35.300 35.300 34.727 0.573 RESID 44 (V): H 8.210 8.210 8.428 -0.218 RESID 45 (V): N 127.100 127.100 124.176 2.924 RESID 45 (V): HA 5.510 5.510 5.104 0.406 RESID 45 (V): CA 59.700 59.700 59.288 0.413 RESID 45 (V): CB 35.300 35.300 34.578 0.722 RESID 45 (V): H 9.960 9.960 8.474 1.486 RESID 46 (I): N 126.500 126.500 124.359 2.141 RESID 46 (I): HA 3.990 3.990 4.843 -0.853 RESID 46 (I): CA 60.900 60.900 59.916 0.984 RESID 46 (I): CB 38.200 38.200 38.564 -0.364 RESID 46 (I): H 8.160 8.160 8.097 0.063 RESID 47 (G): N 116.200 116.200 113.729 2.471 RESID 47 (G): CA 44.900 44.900 45.441 -0.541 RESID 47 (G): H 8.100 8.100 8.077 0.023 RESID 48 (D): N 118.000 118.000 118.492 -0.492 RESID 48 (D): HA 4.490 4.490 5.017 -0.527 RESID 48 (D): CA 54.900 54.900 52.981 1.919 RESID 48 (D): CB 42.500 42.500 44.269 -1.769 RESID 48 (D): H 8.150 8.150 8.320 -0.170 RESID 49 (Q): N 118.000 118.000 121.027 -3.027 RESID 49 (Q): HA 4.910 4.910 4.673 0.237 RESID 49 (Q): CA 55.000 55.000 54.603 0.397 RESID 49 (Q): CB 31.100 31.100 31.619 -0.519 RESID 49 (Q): H 8.400 8.400 8.546 -0.146 RESID 50 (S): N 115.900 115.900 117.817 -1.917 RESID 50 (S): CA 58.200 58.200 57.642 0.558 RESID 50 (S): CB 64.700 64.700 63.931 0.769 RESID 50 (S): H 8.770 8.770 8.575 0.195 RESID 53 (P): HA 4.300 4.300 4.530 -0.230 RESID 54 (F): N 126.200 126.200 119.816 6.384 RESID 54 (F): HA 4.860 4.860 4.708 0.152 RESID 54 (F): CA 53.100 53.100 56.928 -3.828 RESID 54 (F): CB 40.400 40.400 42.065 -1.665 RESID 54 (F): H 8.620 8.620 8.456 0.164 RESID 56 (T): HA 4.910 4.910 4.426 0.484 RESID 57 (K): N 123.900 123.900 123.274 0.626 RESID 57 (K): HA 4.670 4.670 4.081 0.589 RESID 57 (K): CA 56.900 56.900 56.480 0.420 RESID 57 (K): CB 31.400 31.400 32.096 -0.696 RESID 57 (K): H 8.760 8.760 8.492 0.268 RESID 58 (S): N 113.900 113.900 121.051 -7.151 RESID 58 (S): HA 4.690 4.690 3.879 0.811 RESID 58 (S): CA 55.000 55.000 58.083 -3.083 RESID 58 (S): CB 63.000 63.000 62.311 0.689 RESID 58 (S): H 8.400 8.400 8.605 -0.205 RESID 63 (N): N 117.100 117.100 118.097 -0.997 RESID 63 (N): HA 5.660 5.660 5.439 0.221 RESID 63 (N): CA 53.100 53.100 52.471 0.629 RESID 63 (N): CB 41.400 41.400 40.646 0.754 RESID 63 (N): H 8.260 8.260 7.721 0.539 RESID 64 (I): N 120.300 120.300 125.599 -5.299 RESID 64 (I): HA 4.620 4.620 4.486 0.134 RESID 64 (I): CA 61.300 61.300 58.889 2.410 RESID 64 (I): CB 43.200 43.200 39.697 3.503 RESID 64 (I): H 8.910 8.910 9.101 -0.191 RESID 65 (T): N 124.100 124.100 124.203 -0.103 RESID 65 (T): HA 5.490 5.490 5.223 0.267 RESID 65 (T): CA 61.900 61.900 61.585 0.315 RESID 65 (T): CB 70.200 70.200 70.731 -0.531 RESID 65 (T): H 8.940 8.940 8.432 0.508 RESID 66 (M): N 126.700 126.700 126.224 0.476 RESID 66 (M): HA 5.050 5.050 5.089 -0.039 RESID 66 (M): CA 55.100 55.100 54.480 0.620 RESID 66 (M): CB 38.100 38.100 37.334 0.766 RESID 66 (M): H 9.200 9.200 9.201 -0.001 RESID 67 (D): N 123.500 123.500 121.255 2.245 RESID 67 (D): HA 5.410 5.410 5.235 0.175 RESID 67 (D): CA 53.000 53.000 52.942 0.058 RESID 67 (D): CB 43.500 43.500 45.595 -2.095 RESID 67 (D): H 7.720 7.720 8.240 -0.520 RESID 68 (F): N 116.900 116.900 116.718 0.182 RESID 68 (F): HA 4.830 4.830 5.239 -0.409 RESID 68 (F): CA 57.000 57.000 55.088 1.912 RESID 68 (F): CB 43.000 43.000 41.258 1.742 RESID 68 (F): H 9.130 9.130 8.612 0.518 RESID 69 (H): N 120.400 120.400 120.291 0.109 RESID 69 (H): HA 5.430 5.430 4.653 0.777 RESID 69 (H): CA 55.200 55.200 54.599 0.601 RESID 69 (H): CB 35.100 35.100 31.267 3.833 RESID 69 (H): H 9.350 9.350 9.301 0.049 RESID 70 (V): N 124.900 124.900 123.934 0.966 RESID 70 (V): HA 4.440 4.440 4.152 0.288 RESID 70 (V): CA 62.000 62.000 61.809 0.191 RESID 70 (V): CB 34.300 34.300 32.731 1.569 RESID 70 (V): H 9.610 9.610 8.228 1.382 RESID 71 (W): N 129.500 129.500 126.380 3.120 RESID 71 (W): HA 4.940 4.940 5.156 -0.216 RESID 71 (W): CA 55.800 55.800 55.064 0.736 RESID 71 (W): CB 31.000 31.000 33.336 -2.336 RESID 71 (W): H 8.790 8.790 9.176 -0.386 RESID 72 (G): CA 44.400 44.400 44.756 -0.356 RESID 73 (G): N 105.500 105.500 110.167 -4.667 RESID 73 (G): CA 44.800 44.800 45.110 -0.310 RESID 73 (G): H 8.710 8.710 8.378 0.332 RESID 74 (T): N 114.200 114.200 117.878 -3.678 RESID 74 (T): HA 4.460 4.460 4.417 0.043 RESID 74 (T): CA 62.700 62.700 62.634 0.066 RESID 74 (T): CB 70.000 70.000 70.515 -0.515 RESID 74 (T): H 9.010 9.010 7.920 1.090 RESID 75 (T): N 110.800 110.800 115.138 -4.338 RESID 75 (T): CA 59.100 59.100 61.430 -2.330 RESID 75 (T): H 7.960 7.960 7.468 0.492 RESID 76 (R): CA 60.300 60.300 59.904 0.397 RESID 76 (R): CB 29.600 29.600 30.536 -0.936 RESID 77 (A): N 120.500 120.500 120.318 0.182 RESID 77 (A): HA 4.020 4.020 4.088 -0.068 RESID 77 (A): CA 55.400 55.400 55.043 0.357 RESID 77 (A): CB 18.700 18.700 17.994 0.706 RESID 77 (A): H 8.290 8.290 8.545 -0.255 RESID 78 (E): N 118.800 118.800 118.495 0.305 RESID 78 (E): HA 4.040 4.040 4.088 -0.048 RESID 78 (E): CA 59.700 59.700 59.729 -0.029 RESID 78 (E): CB 30.500 30.500 29.095 1.405 RESID 78 (E): H 7.930 7.930 7.973 -0.043 RESID 79 (A): N 119.700 119.700 122.322 -2.622 RESID 79 (A): HA 3.880 3.880 4.073 -0.193 RESID 79 (A): CA 55.500 55.500 55.276 0.224 RESID 79 (A): CB 18.400 18.400 18.270 0.130 RESID 79 (A): H 7.470 7.470 7.468 0.002 RESID 80 (Q): N 120.700 120.700 117.119 3.581 RESID 80 (Q): HA 3.830 3.830 3.982 -0.152 RESID 80 (Q): CA 59.200 59.200 59.038 0.162 RESID 80 (Q): CB 28.700 28.700 28.127 0.574 RESID 80 (Q): H 8.690 8.690 8.291 0.399 RESID 81 (D): N 123.100 123.100 120.688 2.412 RESID 81 (D): HA 4.370 4.370 4.510 -0.140 RESID 81 (D): CA 58.500 58.500 57.157 1.343 RESID 81 (D): CB 40.300 40.300 41.402 -1.102 RESID 81 (D): H 8.480 8.480 7.789 0.691 RESID 82 (I): N 119.300 119.300 117.588 1.712 RESID 82 (I): HA 3.540 3.540 3.713 -0.173 RESID 82 (I): CA 66.700 66.700 65.034 1.666 RESID 82 (I): CB 38.500 38.500 37.604 0.896 RESID 82 (I): H 8.340 8.340 8.229 0.111 RESID 83 (S): N 114.800 114.800 116.719 -1.919 RESID 83 (S): HA 4.560 4.560 4.083 0.477 RESID 83 (S): CA 63.500 63.500 62.596 0.904 RESID 83 (S): H 7.880 7.880 8.384 -0.504 RESID 84 (S): N 117.400 117.400 117.604 -0.204 RESID 84 (S): HA 4.400 4.400 4.269 0.131 RESID 84 (S): CA 58.100 58.100 61.355 -3.255 RESID 84 (S): H 8.320 8.320 7.707 0.613 RESID 85 (R): N 121.100 121.100 121.744 -0.644 RESID 85 (R): HA 4.090 4.090 4.336 -0.246 RESID 85 (R): CA 58.700 58.700 58.265 0.435 RESID 85 (R): H 7.780 7.780 8.410 -0.630 RESID 86 (V): N 121.200 121.200 120.492 0.708 RESID 86 (V): HA 3.360 3.360 3.663 -0.303 RESID 86 (V): CA 67.500 67.500 66.517 0.983 RESID 86 (V): CB 31.000 31.000 31.196 -0.196 RESID 86 (V): H 8.190 8.190 8.231 -0.041 RESID 87 (L): N 117.500 117.500 119.498 -1.998 RESID 87 (L): HA 3.690 3.690 4.057 -0.367 RESID 87 (L): CA 58.300 58.300 58.305 -0.005 RESID 87 (L): CB 41.300 41.300 40.029 1.271 RESID 87 (L): H 7.330 7.330 7.884 -0.554 RESID 88 (E): N 118.500 118.500 120.980 -2.480 RESID 88 (E): HA 3.620 3.620 3.862 -0.242 RESID 88 (E): CA 59.100 59.100 58.949 0.151 RESID 88 (E): CB 30.600 30.600 29.048 1.552 RESID 88 (E): H 7.810 7.810 7.907 -0.097 RESID 89 (A): N 121.800 121.800 120.398 1.402 RESID 89 (A): HA 3.060 3.060 3.947 -0.887 RESID 89 (A): CA 54.400 54.400 54.811 -0.411 RESID 89 (A): CB 20.200 20.200 18.794 1.406 RESID 89 (A): H 7.820 7.820 7.503 0.318 RESID 90 (L): N 113.600 113.600 117.476 -3.876 RESID 90 (L): HA 4.020 4.020 4.356 -0.336 RESID 90 (L): CA 57.200 57.200 57.617 -0.417 RESID 90 (L): CB 43.700 43.700 41.680 2.020 RESID 90 (L): H 7.570 7.570 8.197 -0.627 RESID 91 (T): N 102.400 102.400 109.814 -7.414 RESID 91 (T): HA 4.510 4.510 4.407 0.103 RESID 91 (T): CA 61.500 61.500 62.908 -1.408 RESID 91 (T): CB 71.300 71.300 68.540 2.760 RESID 91 (T): H 7.280 7.280 7.604 -0.324 RESID 92 (Y): N 123.600 123.600 123.186 0.414 RESID 92 (Y): HA 4.330 4.330 4.337 -0.007 RESID 92 (Y): CA 59.700 59.700 59.858 -0.158 RESID 92 (Y): CB 37.600 37.600 39.471 -1.871 RESID 92 (Y): H 7.900 7.900 7.882 0.018 RESID 93 (K): N 117.500 117.500 120.472 -2.972 RESID 93 (K): HA 4.550 4.550 4.414 0.136 RESID 93 (K): CA 53.700 53.700 52.579 1.121 RESID 93 (K): CB 33.500 33.500 32.921 0.579 RESID 93 (K): H 7.000 7.000 7.389 -0.389 RESID 94 (P): HA 4.370 4.370 4.380 -0.010 RESID 94 (P): CA 63.600 63.600 62.408 1.192 RESID 94 (P): CB 32.700 32.700 32.495 0.205 RESID 95 (L): N 125.400 125.400 122.866 2.534 RESID 95 (L): HA 4.620 4.620 4.471 0.149 RESID 95 (L): CA 53.800 53.800 54.874 -1.074 RESID 95 (L): CB 43.600 43.600 40.840 2.760 RESID 95 (L): H 8.380 8.380 8.653 -0.273 RESID 96 (M): N 123.100 123.100 124.136 -1.036 RESID 96 (M): HA 5.480 5.480 5.401 0.079 RESID 96 (M): CA 55.200 55.200 54.818 0.382 RESID 96 (M): CB 37.200 37.200 36.513 0.687 RESID 96 (M): H 8.480 8.480 8.291 0.189 RESID 97 (F): N 122.900 122.900 125.880 -2.980 RESID 97 (F): HA 4.390 4.390 4.958 -0.568 RESID 97 (F): CA 60.300 60.300 58.303 1.997 RESID 97 (F): CB 43.100 43.100 42.166 0.934 RESID 97 (F): H 8.640 8.640 9.164 -0.524 RESID 98 (E): N 125.300 125.300 125.391 -0.091 RESID 98 (E): HA 3.430 3.430 3.627 -0.197 RESID 98 (E): CA 58.200 58.200 56.539 1.661 RESID 98 (E): CB 28.400 28.400 27.486 0.914 RESID 98 (E): H 8.640 8.640 8.662 -0.022 RESID 99 (G): N 107.100 107.100 104.408 2.692 RESID 99 (G): CA 45.700 45.700 44.794 0.907 RESID 99 (G): H 8.250 8.250 8.158 0.092 RESID 100 (F): N 120.200 120.200 123.564 -3.364 RESID 100 (F): HA 4.730 4.730 4.680 0.050 RESID 100 (F): CA 57.900 57.900 55.311 2.589 RESID 100 (F): CB 43.000 43.000 40.370 2.630 RESID 100 (F): H 8.310 8.310 7.548 0.762 RESID 101 (T): N 116.100 116.100 121.876 -5.776 RESID 101 (T): HA 4.970 4.970 4.917 0.053 RESID 101 (T): CA 61.900 61.900 60.793 1.107 RESID 101 (T): CB 71.400 71.400 70.073 1.327 RESID 101 (T): H 8.250 8.250 7.972 0.278 RESID 102 (F): N 123.200 123.200 123.045 0.155 RESID 102 (F): HA 5.610 5.610 4.596 1.014 RESID 102 (F): CA 55.600 55.600 55.923 -0.324 RESID 102 (F): CB 42.600 42.600 41.383 1.218 RESID 102 (F): H 8.840 8.840 8.529 0.311 RESID 103 (V): N 120.000 120.000 123.545 -3.545 RESID 103 (V): HA 4.500 4.500 4.382 0.118 RESID 103 (V): CA 61.200 61.200 60.986 0.214 RESID 103 (V): CB 35.200 35.200 32.901 2.299 RESID 103 (V): H 8.460 8.460 8.331 0.129 RESID 104 (A): N 130.400 130.400 131.396 -0.996 RESID 104 (A): HA 3.840 3.840 4.595 -0.755 RESID 104 (A): CA 52.400 52.400 51.228 1.172 RESID 104 (A): CB 17.800 17.800 19.977 -2.177 RESID 104 (A): H 9.210 9.210 8.771 0.439 RESID 105 (K): N 127.100 127.100 125.442 1.658 RESID 105 (K): HA 4.230 4.230 4.361 -0.131 RESID 105 (K): CA 56.200 56.200 55.922 0.278 RESID 105 (K): H 8.670 8.670 8.528 0.142 RESID 112 (V): HA 4.500 4.500 4.141 0.359 RESID 112 (V): CA 62.200 62.200 61.842 0.358 RESID 112 (V): CB 33.500 33.500 32.445 1.055 RESID 113 (I): N 125.200 125.200 127.258 -2.058 RESID 113 (I): HA 4.520 4.520 4.414 0.106 RESID 113 (I): CA 59.900 59.900 59.898 0.002 RESID 113 (I): CB 41.700 41.700 41.653 0.047 RESID 113 (I): H 8.760 8.760 8.300 0.460 RESID 114 (T): N 119.000 119.000 118.816 0.184 RESID 114 (T): HA 4.560 4.560 4.846 -0.286 RESID 114 (T): CA 62.300 62.300 61.382 0.918 RESID 114 (T): CB 69.400 69.400 70.130 -0.730 RESID 114 (T): H 8.380 8.380 8.205 0.175 RESID 115 (D): N 126.200 126.200 125.853 0.347 RESID 115 (D): HA 4.650 4.650 4.968 -0.318 RESID 115 (D): CA 54.500 54.500 53.809 0.691 RESID 115 (D): CB 43.300 43.300 42.476 0.824 RESID 115 (D): H 8.920 8.920 8.715 0.205 RESID 116 (T): HA 3.990 3.990 4.189 -0.199 RESID 116 (T): CA 64.800 64.800 64.258 0.542 RESID 116 (T): CB 69.200 69.200 69.023 0.176 RESID 117 (D): N 120.500 120.500 120.574 -0.074 RESID 117 (D): CA 54.800 54.800 53.494 1.306 RESID 117 (D): CB 39.700 39.700 41.093 -1.393 RESID 117 (D): H 8.360 8.360 7.978 0.382 RESID 118 (G): N 108.600 108.600 108.362 0.238 RESID 118 (G): CA 45.800 45.800 45.101 0.699 RESID 118 (G): H 8.310 8.310 7.744 0.566 RESID 119 (V): N 118.600 118.600 117.117 1.483 RESID 119 (V): HA 4.200 4.200 4.121 0.079 RESID 119 (V): CA 63.200 63.200 62.513 0.687 RESID 119 (V): CB 36.000 36.000 32.531 3.470 RESID 119 (V): H 8.500 8.500 7.582 0.918 RESID 120 (T): N 123.300 123.300 118.316 4.984 RESID 120 (T): HA 4.030 4.030 4.041 -0.011 RESID 120 (T): CA 64.800 64.800 63.679 1.121 RESID 120 (T): CB 68.400 68.400 69.215 -0.815 RESID 120 (T): H 9.700 9.700 8.197 1.503 RESID 121 (K): N 125.500 125.500 129.290 -3.790 RESID 121 (K): HA 4.550 4.550 4.700 -0.150 RESID 121 (K): CA 54.300 54.300 54.831 -0.531 RESID 121 (K): H 8.650 8.650 8.318 0.332 RESID 122 (H): N 121.400 121.400 122.087 -0.687 RESID 122 (H): HA 5.080 5.080 5.314 -0.234 RESID 122 (H): CA 51.600 51.600 54.196 -2.596 RESID 122 (H): CB 31.600 31.600 32.016 -0.416 RESID 122 (H): H 8.580 8.580 8.336 0.244 RESID 123 (G): N 114.000 114.000 110.647 3.353 RESID 123 (G): CA 44.200 44.200 44.239 -0.039 RESID 123 (G): H 10.010 10.010 8.464 1.546 RESID 124 (I): N 124.000 124.000 123.728 0.272 RESID 124 (I): HA 4.480 4.480 4.380 0.100 RESID 124 (I): CA 60.700 60.700 59.531 1.169 RESID 124 (I): CB 41.100 41.100 39.290 1.810 RESID 124 (I): H 8.740 8.740 8.451 0.289 RESID 125 (I): N 126.200 126.200 129.940 -3.740 RESID 125 (I): HA 4.780 4.780 4.354 0.426 RESID 125 (I): CA 60.100 60.100 60.241 -0.141 RESID 125 (I): CB 41.800 41.800 39.217 2.583 RESID 125 (I): H 8.640 8.640 8.656 -0.016 RESID 126 (K): N 126.300 126.300 128.597 -2.297 RESID 126 (K): HA 5.410 5.410 4.734 0.676 RESID 126 (K): CA 55.600 55.600 55.237 0.363 RESID 126 (K): CB 36.100 36.100 34.155 1.945 RESID 126 (K): H 8.990 8.990 8.446 0.544 RESID 127 (V): N 126.300 126.300 125.605 0.695 RESID 127 (V): HA 4.560 4.560 4.067 0.493 RESID 127 (V): CA 61.100 61.100 60.649 0.451 RESID 127 (V): CB 36.000 36.000 34.595 1.405 RESID 127 (V): H 8.880 8.880 8.919 -0.039 RESID 128 (R): N 126.600 126.600 126.829 -0.229 RESID 128 (R): HA 4.960 4.960 5.019 -0.059 RESID 128 (R): CA 55.600 55.600 54.683 0.917 RESID 128 (R): CB 32.600 32.600 32.466 0.134 RESID 128 (R): H 8.720 8.720 8.413 0.307 RESID 129 (F): N 125.700 125.700 126.075 -0.375 RESID 129 (F): HA 5.610 5.610 5.644 -0.034 RESID 129 (F): CA 56.600 56.600 55.804 0.796 RESID 129 (F): CB 42.400 42.400 41.993 0.407 RESID 129 (F): H 9.720 9.720 9.282 0.438 RESID 130 (T): N 114.700 114.700 119.221 -4.521 RESID 130 (T): HA 5.070 5.070 5.400 -0.330 RESID 130 (T): CA 61.800 61.800 61.248 0.552 RESID 130 (T): CB 71.100 71.100 72.127 -1.027 RESID 130 (T): H 9.100 9.100 9.298 -0.198 RESID 131 (I): N 123.000 123.000 122.710 0.290 RESID 131 (I): CA 61.400 61.400 58.496 2.904 RESID 131 (I): H 8.400 8.400 8.168 0.232 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.541 -1.614 ----- RESID 6 (A): 1.455 -1.194 ----- -0.184 0.424 -0.527 RESID 7 (S): -1.869 -0.711 ----- 0.312 ----- 0.080 RESID 8 (R): 1.844 -0.044 ----- 0.696 -0.400 -0.209 RESID 9 (A): -1.460 0.170 ----- 0.350 1.833 -0.553 RESID 10 (L): 0.003 -1.060 ----- -0.081 0.408 0.499 RESID 11 (Q): 0.715 -0.563 ----- 2.717 0.527 -0.734 RESID 12 (K): -5.286 -0.620 ----- -0.477 -0.148 0.003 RESID 13 (A): -0.181 -0.018 ----- 0.331 1.027 0.398 RESID 14 (T): -8.246 -0.441 ----- -0.324 0.329 0.397 RESID 15 (V): 1.521 -0.478 ----- 2.754 0.162 -0.951 RESID 16 (E): -2.963 -0.240 ----- 0.504 -0.206 -0.861 RESID 17 (N): 1.321 -0.470 ----- 1.082 0.067 -0.012 RESID 18 (L): -0.538 -0.178 ----- 2.148 0.751 0.343 RESID 19 (E): -2.993 0.406 ----- 0.705 -0.011 0.403 RESID 20 (S): -5.282 -0.023 ----- -1.829 ----- -0.592 RESID 21 (Y): -0.455 0.699 ----- 2.292 0.122 -0.473 RESID 22 (Q): 1.623 0.056 ----- 0.959 0.303 0.540 RESID 23 (P): ----- -0.201 ----- ----- ----- ----- RESID 24 (L): -7.979 0.199 ----- -0.457 1.068 -1.162 RESID 25 (M): 0.503 0.246 ----- -1.726 -2.102 0.044 RESID 26 (E): -2.665 -0.020 ----- -0.149 0.433 0.268 RESID 27 (M): -1.222 0.023 ----- 0.563 2.489 0.191 RESID 28 (V): -4.338 0.142 ----- -1.210 2.422 -0.689 RESID 29 (N): -4.917 -0.286 ----- 2.049 0.733 -0.395 RESID 30 (Q): -10.117 0.019 ----- 0.720 2.352 -1.303 RESID 31 (V): 3.739 -0.155 ----- 1.565 2.557 1.429 RESID 32 (T): -2.000 0.191 ----- -1.225 -2.108 0.202 RESID 33 (E): ----- ----- ----- ----- ----- -0.867 RESID 35 (P): ----- -0.465 ----- ----- ----- ----- RESID 36 (G): -1.048 ----- ----- -0.781 ----- -0.347 RESID 37 (K): ----- -0.751 ----- 0.498 0.292 -1.476 RESID 38 (D): -0.496 -0.133 ----- 0.403 1.269 -0.163 RESID 39 (D): 0.903 -0.226 ----- 1.445 -1.873 -0.248 RESID 40 (P): ----- 0.150 ----- -0.194 -0.459 ----- RESID 41 (Y): 3.184 -0.295 ----- -1.650 -0.643 -0.183 RESID 42 (P): ----- 0.419 ----- -0.293 2.780 ----- RESID 43 (Y): -3.521 0.331 ----- 0.305 1.098 -0.019 RESID 44 (V): -2.444 0.618 ----- -0.095 0.573 -0.218 RESID 45 (V): 2.924 0.406 ----- 0.413 0.722 1.486 RESID 46 (I): 2.141 -0.853 ----- 0.984 -0.364 0.063 RESID 47 (G): 2.471 ----- ----- -0.541 ----- 0.023 RESID 48 (D): -0.492 -0.527 ----- 1.919 -1.769 -0.170 RESID 49 (Q): -3.027 0.237 ----- 0.397 -0.519 -0.146 RESID 50 (S): -1.917 ----- ----- 0.558 0.769 0.195 RESID 53 (P): ----- -0.230 ----- ----- ----- ----- RESID 54 (F): 6.384 0.152 ----- -3.828 -1.665 0.164 RESID 56 (T): ----- 0.484 ----- ----- ----- ----- RESID 57 (K): 0.626 0.589 ----- 0.420 -0.696 0.268 RESID 58 (S): -7.151 0.811 ----- -3.083 0.689 -0.205 RESID 63 (N): -0.997 0.221 ----- 0.629 0.754 0.539 RESID 64 (I): -5.299 0.134 ----- 2.410 3.503 -0.191 RESID 65 (T): -0.103 0.267 ----- 0.315 -0.531 0.508 RESID 66 (M): 0.476 -0.039 ----- 0.620 0.766 -0.001 RESID 67 (D): 2.245 0.175 ----- 0.058 -2.095 -0.520 RESID 68 (F): 0.182 -0.409 ----- 1.912 1.742 0.518 RESID 69 (H): 0.109 0.777 ----- 0.601 3.833 0.049 RESID 70 (V): 0.966 0.288 ----- 0.191 1.569 1.382 RESID 71 (W): 3.120 -0.216 ----- 0.736 -2.336 -0.386 RESID 72 (G): ----- ----- ----- -0.356 ----- ----- RESID 73 (G): -4.667 ----- ----- -0.310 ----- 0.332 RESID 74 (T): -3.678 0.043 ----- 0.066 -0.515 1.090 RESID 75 (T): -4.338 ----- ----- -2.330 ----- 0.492 RESID 76 (R): ----- ----- ----- 0.397 -0.936 ----- RESID 77 (A): 0.182 -0.068 ----- 0.357 0.706 -0.255 RESID 78 (E): 0.305 -0.048 ----- -0.029 1.405 -0.043 RESID 79 (A): -2.622 -0.193 ----- 0.224 0.130 0.002 RESID 80 (Q): 3.581 -0.152 ----- 0.162 0.574 0.399 RESID 81 (D): 2.412 -0.140 ----- 1.343 -1.102 0.691 RESID 82 (I): 1.712 -0.173 ----- 1.666 0.896 0.111 RESID 83 (S): -1.919 0.477 ----- 0.904 ----- -0.504 RESID 84 (S): -0.204 0.131 ----- -3.255 ----- 0.613 RESID 85 (R): -0.644 -0.246 ----- 0.435 ----- -0.630 RESID 86 (V): 0.708 -0.303 ----- 0.983 -0.196 -0.041 RESID 87 (L): -1.998 -0.367 ----- -0.005 1.271 -0.554 RESID 88 (E): -2.480 -0.242 ----- 0.151 1.552 -0.097 RESID 89 (A): 1.402 -0.887 ----- -0.411 1.406 0.318 RESID 90 (L): -3.876 -0.336 ----- -0.417 2.020 -0.627 RESID 91 (T): -7.414 0.103 ----- -1.408 2.760 -0.324 RESID 92 (Y): 0.414 -0.007 ----- -0.158 -1.871 0.018 RESID 93 (K): -2.972 0.136 ----- 1.121 0.579 -0.389 RESID 94 (P): ----- -0.010 ----- 1.192 0.205 ----- RESID 95 (L): 2.534 0.149 ----- -1.074 2.760 -0.273 RESID 96 (M): -1.036 0.079 ----- 0.382 0.687 0.189 RESID 97 (F): -2.980 -0.568 ----- 1.997 0.934 -0.524 RESID 98 (E): -0.091 -0.197 ----- 1.661 0.914 -0.022 RESID 99 (G): 2.692 ----- ----- 0.907 ----- 0.092 RESID 100 (F): -3.364 0.050 ----- 2.589 2.630 0.762 RESID 101 (T): -5.776 0.053 ----- 1.107 1.327 0.278 RESID 102 (F): 0.155 1.014 ----- -0.324 1.218 0.311 RESID 103 (V): -3.545 0.118 ----- 0.214 2.299 0.129 RESID 104 (A): -0.996 -0.755 ----- 1.172 -2.177 0.439 RESID 105 (K): 1.658 -0.131 ----- 0.278 ----- 0.142 RESID 112 (V): ----- 0.359 ----- 0.358 1.055 ----- RESID 113 (I): -2.058 0.106 ----- 0.002 0.047 0.460 RESID 114 (T): 0.184 -0.286 ----- 0.918 -0.730 0.175 RESID 115 (D): 0.347 -0.318 ----- 0.691 0.824 0.205 RESID 116 (T): ----- -0.199 ----- 0.542 0.176 ----- RESID 117 (D): -0.074 ----- ----- 1.306 -1.393 0.382 RESID 118 (G): 0.238 ----- ----- 0.699 ----- 0.566 RESID 119 (V): 1.483 0.079 ----- 0.687 3.470 0.918 RESID 120 (T): 4.984 -0.011 ----- 1.121 -0.815 1.503 RESID 121 (K): -3.790 -0.150 ----- -0.531 ----- 0.332 RESID 122 (H): -0.687 -0.234 ----- -2.596 -0.416 0.244 RESID 123 (G): 3.353 ----- ----- -0.039 ----- 1.546 RESID 124 (I): 0.272 0.100 ----- 1.169 1.810 0.289 RESID 125 (I): -3.740 0.426 ----- -0.141 2.583 -0.016 RESID 126 (K): -2.297 0.676 ----- 0.363 1.945 0.544 RESID 127 (V): 0.695 0.493 ----- 0.451 1.405 -0.039 RESID 128 (R): -0.229 -0.059 ----- 0.917 0.134 0.307 RESID 129 (F): -0.375 -0.034 ----- 0.796 0.407 0.438 RESID 130 (T): -4.521 -0.330 ----- 0.552 -1.027 -0.198 RESID 131 (I): 0.290 ----- ----- 2.904 ----- 0.232 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 99 Average Difference: 0.943 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 114 Average Difference: 0.026 +/- 0.424 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: 1.235 ppm Count: 108 Average Difference: -0.337 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 93 Average Difference: -0.503 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 101 Average Difference: -0.063 +/- 0.563 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.638 -0.398 RESID 3 (W): CB 29.900 29.900 30.478 -0.578 RESID 5 (L): CA 57.800 57.800 56.917 0.883 RESID 5 (L): CB 39.700 39.700 40.229 -0.529 RESID 6 (A): N 122.500 122.500 121.489 1.011 RESID 6 (A): HA 2.980 2.980 4.147 -1.167 RESID 6 (A): CA 54.700 54.700 55.071 -0.371 RESID 6 (A): CB 18.800 18.800 17.990 0.810 RESID 6 (A): H 8.150 8.150 8.054 0.096 RESID 7 (S): N 112.300 112.300 114.073 -1.773 RESID 7 (S): HA 3.660 3.660 4.253 -0.593 RESID 7 (S): CA 62.300 62.300 61.366 0.934 RESID 7 (S): H 7.910 7.910 7.828 0.082 RESID 8 (R): N 122.300 122.300 121.222 1.078 RESID 8 (R): HA 3.950 3.950 3.978 -0.028 RESID 8 (R): CA 58.600 58.600 57.551 1.049 RESID 8 (R): CB 29.800 29.800 29.580 0.220 RESID 8 (R): H 7.390 7.390 7.340 0.050 RESID 9 (A): N 121.500 121.500 122.307 -0.807 RESID 9 (A): HA 3.870 3.870 3.696 0.174 RESID 9 (A): CA 55.000 55.000 54.239 0.761 RESID 9 (A): CB 19.200 19.200 16.680 2.520 RESID 9 (A): H 7.720 7.720 7.753 -0.033 RESID 10 (L): N 119.000 119.000 117.909 1.091 RESID 10 (L): HA 2.910 2.910 3.925 -1.015 RESID 10 (L): CA 57.600 57.600 57.441 0.159 RESID 10 (L): CB 40.000 40.000 40.242 -0.242 RESID 10 (L): H 7.940 7.940 7.229 0.711 RESID 11 (Q): N 119.300 119.300 118.505 0.795 RESID 11 (Q): HA 3.350 3.350 3.918 -0.568 RESID 11 (Q): CA 60.700 60.700 58.697 2.003 RESID 11 (Q): CB 28.000 28.000 28.307 -0.307 RESID 11 (Q): H 7.390 7.390 8.091 -0.701 RESID 12 (K): N 116.200 116.200 120.926 -4.726 RESID 12 (K): HA 3.620 3.620 4.041 -0.421 RESID 12 (K): CA 58.300 58.300 59.093 -0.792 RESID 12 (K): CB 31.800 31.800 32.046 -0.246 RESID 12 (K): H 7.470 7.470 7.382 0.088 RESID 13 (A): N 121.700 121.700 121.177 0.523 RESID 13 (A): HA 4.170 4.170 4.224 -0.054 RESID 13 (A): CA 55.400 55.400 55.063 0.337 RESID 13 (A): CB 19.600 19.600 18.446 1.154 RESID 13 (A): H 8.560 8.560 8.167 0.393 RESID 14 (T): N 108.700 108.700 116.583 -7.883 RESID 14 (T): HA 3.650 3.650 4.387 -0.737 RESID 14 (T): CA 66.500 66.500 66.371 0.129 RESID 14 (T): CB 69.300 69.300 68.609 0.691 RESID 14 (T): H 8.210 8.210 8.049 0.161 RESID 15 (V): N 122.600 122.600 121.393 1.207 RESID 15 (V): HA 3.400 3.400 3.759 -0.359 RESID 15 (V): CA 68.400 68.400 66.753 1.647 RESID 15 (V): CB 31.500 31.500 31.183 0.317 RESID 15 (V): H 7.570 7.570 8.357 -0.787 RESID 16 (E): N 117.400 117.400 120.193 -2.793 RESID 16 (E): HA 4.170 4.170 4.291 -0.121 RESID 16 (E): CA 59.700 59.700 59.717 -0.017 RESID 16 (E): CB 29.200 29.200 29.623 -0.423 RESID 16 (E): H 7.560 7.560 8.113 -0.553 RESID 17 (N): N 120.900 120.900 118.691 2.209 RESID 17 (N): HA 4.230 4.230 4.677 -0.447 RESID 17 (N): CA 57.200 57.200 56.232 0.968 RESID 17 (N): CB 37.900 37.900 38.181 -0.281 RESID 17 (N): H 8.150 8.150 8.117 0.033 RESID 18 (L): N 119.500 119.500 120.641 -1.141 RESID 18 (L): HA 3.920 3.920 4.200 -0.280 RESID 18 (L): CA 60.100 60.100 57.601 2.499 RESID 18 (L): CB 42.600 42.600 41.844 0.756 RESID 18 (L): H 8.500 8.500 8.132 0.368 RESID 19 (E): N 112.100 112.100 116.266 -4.166 RESID 19 (E): HA 4.600 4.600 4.203 0.397 RESID 19 (E): CA 58.700 58.700 58.080 0.620 RESID 19 (E): CB 30.200 30.200 30.319 -0.119 RESID 19 (E): H 8.450 8.450 8.333 0.117 RESID 20 (S): N 110.300 110.300 114.898 -4.598 RESID 20 (S): HA 4.490 4.490 4.549 -0.059 RESID 20 (S): CA 58.600 58.600 60.306 -1.706 RESID 20 (S): H 7.570 7.570 7.999 -0.429 RESID 21 (Y): N 125.300 125.300 125.038 0.262 RESID 21 (Y): HA 4.580 4.580 4.176 0.404 RESID 21 (Y): CA 57.700 57.700 55.183 2.517 RESID 21 (Y): CB 37.400 37.400 37.474 -0.074 RESID 21 (Y): H 7.560 7.560 8.227 -0.667 RESID 22 (Q): N 130.000 130.000 127.551 2.449 RESID 22 (Q): HA 3.850 3.850 4.008 -0.158 RESID 22 (Q): CA 60.800 60.800 59.360 1.440 RESID 22 (Q): CB 26.300 26.300 26.077 0.223 RESID 22 (Q): H 8.710 8.710 8.209 0.501 RESID 23 (P): HA 4.010 4.010 4.098 -0.088 RESID 24 (L): N 112.400 112.400 117.772 -5.372 RESID 24 (L): HA 4.210 4.210 4.151 0.059 RESID 24 (L): CA 57.300 57.300 56.767 0.533 RESID 24 (L): CB 43.100 43.100 42.199 0.901 RESID 24 (L): H 6.720 6.720 7.507 -0.787 RESID 25 (M): N 116.900 116.900 115.738 1.162 RESID 25 (M): HA 4.510 4.510 4.182 0.328 RESID 25 (M): CA 55.900 55.900 58.473 -2.573 RESID 25 (M): CB 29.100 29.100 32.725 -3.625 RESID 25 (M): H 7.620 7.620 7.293 0.327 RESID 26 (E): N 116.100 116.100 116.703 -0.603 RESID 26 (E): HA 4.140 4.140 4.285 -0.145 RESID 26 (E): CA 58.400 58.400 57.711 0.689 RESID 26 (E): CB 30.300 30.300 29.683 0.617 RESID 26 (E): H 8.060 8.060 7.860 0.200 RESID 27 (M): N 115.100 115.100 116.774 -1.674 RESID 27 (M): HA 4.450 4.450 4.542 -0.092 RESID 27 (M): CA 57.000 57.000 55.373 1.627 RESID 27 (M): CB 36.500 36.500 34.267 2.233 RESID 27 (M): H 7.920 7.920 7.268 0.652 RESID 28 (V): N 107.100 107.100 118.570 -11.470 RESID 28 (V): HA 4.710 4.710 4.314 0.396 RESID 28 (V): CA 58.600 58.600 60.425 -1.825 RESID 28 (V): CB 36.500 36.500 35.336 1.164 RESID 28 (V): H 7.180 7.180 8.117 -0.937 RESID 29 (N): N 115.300 115.300 123.565 -8.265 RESID 29 (N): HA 4.700 4.700 4.875 -0.175 RESID 29 (N): CA 55.800 55.800 54.148 1.652 RESID 29 (N): CB 40.400 40.400 40.141 0.260 RESID 29 (N): H 8.670 8.670 8.727 -0.057 RESID 30 (Q): N 108.900 108.900 118.651 -9.751 RESID 30 (Q): HA 4.620 4.620 4.561 0.059 RESID 30 (Q): CA 55.600 55.600 54.710 0.890 RESID 30 (Q): CB 30.400 30.400 29.525 0.875 RESID 30 (Q): H 7.190 7.190 8.465 -1.275 RESID 31 (V): N 122.000 122.000 121.554 0.446 RESID 31 (V): HA 4.910 4.910 4.664 0.246 RESID 31 (V): CA 62.600 62.600 61.790 0.810 RESID 31 (V): CB 33.800 33.800 32.260 1.540 RESID 31 (V): H 8.860 8.860 7.986 0.874 RESID 32 (T): N 119.200 119.200 123.695 -4.495 RESID 32 (T): HA 4.900 4.900 4.732 0.168 RESID 32 (T): CA 59.100 59.100 60.819 -1.719 RESID 32 (T): CB 70.100 70.100 71.728 -1.628 RESID 32 (T): H 8.910 8.910 8.962 -0.052 RESID 33 (E): H 8.200 8.200 8.753 -0.553 RESID 35 (P): HA 4.120 4.120 4.616 -0.496 RESID 36 (G): N 111.100 111.100 108.669 2.431 RESID 36 (G): CA 44.700 44.700 45.707 -1.007 RESID 36 (G): H 8.570 8.570 8.155 0.415 RESID 37 (K): HA 3.820 3.820 4.293 -0.473 RESID 37 (K): CA 58.800 58.800 57.596 1.204 RESID 37 (K): CB 32.600 32.600 32.541 0.059 RESID 37 (K): H 7.070 7.070 8.385 -1.315 RESID 38 (D): N 116.100 116.100 115.142 0.958 RESID 38 (D): HA 4.570 4.570 4.523 0.047 RESID 38 (D): CA 53.500 53.500 52.939 0.561 RESID 38 (D): CB 40.800 40.800 40.189 0.611 RESID 38 (D): H 8.250 8.250 8.212 0.038 RESID 39 (D): N 123.300 123.300 122.644 0.656 RESID 39 (D): HA 4.450 4.450 4.743 -0.293 RESID 39 (D): CA 53.500 53.500 52.127 1.373 RESID 39 (D): CB 39.300 39.300 40.844 -1.544 RESID 39 (D): H 7.070 7.070 7.178 -0.108 RESID 40 (P): HA 4.300 4.300 4.275 0.025 RESID 40 (P): CA 62.500 62.500 63.066 -0.566 RESID 40 (P): CB 32.100 32.100 32.249 -0.149 RESID 41 (Y): N 122.700 122.700 121.151 1.549 RESID 41 (Y): HA 4.600 4.600 4.821 -0.221 RESID 41 (Y): CA 55.100 55.100 56.342 -1.242 RESID 41 (Y): CB 37.500 37.500 38.505 -1.005 RESID 41 (Y): H 8.200 8.200 8.448 -0.248 RESID 42 (P): HA 5.600 5.600 5.050 0.550 RESID 42 (P): CA 62.500 62.500 62.659 -0.159 RESID 42 (P): CB 36.100 36.100 33.630 2.470 RESID 43 (Y): N 113.000 113.000 116.344 -3.344 RESID 43 (Y): HA 5.160 5.160 4.753 0.407 RESID 43 (Y): CA 57.700 57.700 56.568 1.132 RESID 43 (Y): CB 40.900 40.900 39.919 0.981 RESID 43 (Y): H 8.640 8.640 8.847 -0.207 RESID 44 (V): N 118.300 118.300 119.598 -1.298 RESID 44 (V): HA 5.500 5.500 4.642 0.858 RESID 44 (V): CA 60.800 60.800 60.795 0.005 RESID 44 (V): CB 35.300 35.300 36.232 -0.932 RESID 44 (V): H 8.210 8.210 8.021 0.189 RESID 45 (V): N 127.100 127.100 119.740 7.360 RESID 45 (V): HA 5.510 5.510 5.478 0.032 RESID 45 (V): CA 59.700 59.700 58.940 0.760 RESID 45 (V): CB 35.300 35.300 35.066 0.233 RESID 45 (V): H 9.960 9.960 8.715 1.245 RESID 46 (I): N 126.500 126.500 122.747 3.753 RESID 46 (I): HA 3.990 3.990 4.870 -0.880 RESID 46 (I): CA 60.900 60.900 60.006 0.894 RESID 46 (I): CB 38.200 38.200 39.585 -1.385 RESID 46 (I): H 8.160 8.160 8.155 0.005 RESID 47 (G): N 116.200 116.200 113.190 3.010 RESID 47 (G): CA 44.900 44.900 46.096 -1.196 RESID 47 (G): H 8.100 8.100 8.930 -0.830 RESID 48 (D): N 118.000 118.000 119.822 -1.822 RESID 48 (D): HA 4.490 4.490 4.823 -0.333 RESID 48 (D): CA 54.900 54.900 52.721 2.179 RESID 48 (D): CB 42.500 42.500 43.299 -0.799 RESID 48 (D): H 8.150 8.150 8.253 -0.103 RESID 49 (Q): N 118.000 118.000 121.711 -3.711 RESID 49 (Q): HA 4.910 4.910 4.065 0.845 RESID 49 (Q): CA 55.000 55.000 55.484 -0.484 RESID 49 (Q): CB 31.100 31.100 30.248 0.852 RESID 49 (Q): H 8.400 8.400 8.635 -0.235 RESID 50 (S): N 115.900 115.900 122.312 -6.412 RESID 50 (S): CA 58.200 58.200 60.378 -2.178 RESID 50 (S): CB 64.700 64.700 63.189 1.511 RESID 50 (S): H 8.770 8.770 8.933 -0.163 RESID 53 (P): HA 4.300 4.300 4.741 -0.441 RESID 54 (F): N 126.200 126.200 123.204 2.996 RESID 54 (F): HA 4.860 4.860 4.731 0.129 RESID 54 (F): CA 53.100 53.100 57.356 -4.256 RESID 54 (F): CB 40.400 40.400 41.330 -0.930 RESID 54 (F): H 8.620 8.620 8.386 0.234 RESID 56 (T): HA 4.910 4.910 4.460 0.450 RESID 57 (K): N 123.900 123.900 129.511 -5.611 RESID 57 (K): HA 4.670 4.670 4.355 0.315 RESID 57 (K): CA 56.900 56.900 56.004 0.896 RESID 57 (K): CB 31.400 31.400 30.979 0.421 RESID 57 (K): H 8.760 8.760 8.776 -0.016 RESID 58 (S): N 113.900 113.900 115.217 -1.317 RESID 58 (S): HA 4.690 4.690 4.638 0.052 RESID 58 (S): CA 55.000 55.000 58.077 -3.076 RESID 58 (S): CB 63.000 63.000 63.615 -0.615 RESID 58 (S): H 8.400 8.400 7.939 0.461 RESID 63 (N): N 117.100 117.100 118.512 -1.412 RESID 63 (N): HA 5.660 5.660 5.617 0.043 RESID 63 (N): CA 53.100 53.100 52.586 0.514 RESID 63 (N): CB 41.400 41.400 42.441 -1.041 RESID 63 (N): H 8.260 8.260 7.995 0.265 RESID 64 (I): N 120.300 120.300 118.533 1.767 RESID 64 (I): HA 4.620 4.620 4.506 0.114 RESID 64 (I): CA 61.300 61.300 60.753 0.547 RESID 64 (I): CB 43.200 43.200 41.719 1.481 RESID 64 (I): H 8.910 8.910 8.303 0.607 RESID 65 (T): N 124.100 124.100 121.163 2.937 RESID 65 (T): HA 5.490 5.490 4.931 0.559 RESID 65 (T): CA 61.900 61.900 60.865 1.035 RESID 65 (T): CB 70.200 70.200 70.256 -0.056 RESID 65 (T): H 8.940 8.940 8.294 0.646 RESID 66 (M): N 126.700 126.700 128.549 -1.849 RESID 66 (M): HA 5.050 5.050 4.545 0.505 RESID 66 (M): CA 55.100 55.100 54.775 0.325 RESID 66 (M): CB 38.100 38.100 36.680 1.420 RESID 66 (M): H 9.200 9.200 9.210 -0.010 RESID 67 (D): N 123.500 123.500 123.448 0.052 RESID 67 (D): HA 5.410 5.410 5.251 0.159 RESID 67 (D): CA 53.000 53.000 52.854 0.146 RESID 67 (D): CB 43.500 43.500 44.084 -0.584 RESID 67 (D): H 7.720 7.720 8.150 -0.430 RESID 68 (F): N 116.900 116.900 118.807 -1.907 RESID 68 (F): HA 4.830 4.830 4.890 -0.060 RESID 68 (F): CA 57.000 57.000 55.522 1.478 RESID 68 (F): CB 43.000 43.000 41.561 1.439 RESID 68 (F): H 9.130 9.130 9.073 0.057 RESID 69 (H): N 120.400 120.400 121.277 -0.877 RESID 69 (H): HA 5.430 5.430 5.034 0.396 RESID 69 (H): CA 55.200 55.200 54.599 0.601 RESID 69 (H): CB 35.100 35.100 31.098 4.002 RESID 69 (H): H 9.350 9.350 8.968 0.382 RESID 70 (V): N 124.900 124.900 116.591 8.309 RESID 70 (V): HA 4.440 4.440 4.535 -0.095 RESID 70 (V): CA 62.000 62.000 59.763 2.237 RESID 70 (V): CB 34.300 34.300 34.375 -0.075 RESID 70 (V): H 9.610 9.610 8.664 0.946 RESID 71 (W): N 129.500 129.500 125.281 4.219 RESID 71 (W): HA 4.940 4.940 5.087 -0.147 RESID 71 (W): CA 55.800 55.800 55.555 0.245 RESID 71 (W): CB 31.000 31.000 33.455 -2.455 RESID 71 (W): H 8.790 8.790 8.736 0.054 RESID 72 (G): CA 44.400 44.400 44.223 0.177 RESID 73 (G): N 105.500 105.500 106.262 -0.762 RESID 73 (G): CA 44.800 44.800 45.519 -0.719 RESID 73 (G): H 8.710 8.710 8.306 0.404 RESID 74 (T): N 114.200 114.200 113.997 0.203 RESID 74 (T): HA 4.460 4.460 4.282 0.178 RESID 74 (T): CA 62.700 62.700 62.538 0.162 RESID 74 (T): CB 70.000 70.000 69.175 0.825 RESID 74 (T): H 9.010 9.010 8.444 0.566 RESID 75 (T): N 110.800 110.800 115.878 -5.078 RESID 75 (T): CA 59.100 59.100 61.254 -2.154 RESID 75 (T): H 7.960 7.960 7.739 0.221 RESID 76 (R): CA 60.300 60.300 58.935 1.365 RESID 76 (R): CB 29.600 29.600 29.669 -0.069 RESID 77 (A): N 120.500 120.500 121.511 -1.011 RESID 77 (A): HA 4.020 4.020 4.190 -0.170 RESID 77 (A): CA 55.400 55.400 54.409 0.991 RESID 77 (A): CB 18.700 18.700 17.870 0.830 RESID 77 (A): H 8.290 8.290 8.333 -0.043 RESID 78 (E): N 118.800 118.800 119.186 -0.386 RESID 78 (E): HA 4.040 4.040 3.992 0.048 RESID 78 (E): CA 59.700 59.700 59.442 0.258 RESID 78 (E): CB 30.500 30.500 29.400 1.100 RESID 78 (E): H 7.930 7.930 7.969 -0.039 RESID 79 (A): N 119.700 119.700 121.038 -1.338 RESID 79 (A): HA 3.880 3.880 4.139 -0.259 RESID 79 (A): CA 55.500 55.500 55.215 0.285 RESID 79 (A): CB 18.400 18.400 18.207 0.193 RESID 79 (A): H 7.470 7.470 7.741 -0.271 RESID 80 (Q): N 120.700 120.700 117.317 3.383 RESID 80 (Q): HA 3.830 3.830 4.117 -0.287 RESID 80 (Q): CA 59.200 59.200 57.911 1.289 RESID 80 (Q): CB 28.700 28.700 28.122 0.578 RESID 80 (Q): H 8.690 8.690 7.649 1.041 RESID 81 (D): N 123.100 123.100 121.472 1.628 RESID 81 (D): HA 4.370 4.370 4.450 -0.080 RESID 81 (D): CA 58.500 58.500 57.404 1.096 RESID 81 (D): CB 40.300 40.300 40.989 -0.689 RESID 81 (D): H 8.480 8.480 7.965 0.515 RESID 82 (I): N 119.300 119.300 116.348 2.952 RESID 82 (I): HA 3.540 3.540 3.756 -0.216 RESID 82 (I): CA 66.700 66.700 64.951 1.748 RESID 82 (I): CB 38.500 38.500 37.524 0.976 RESID 82 (I): H 8.340 8.340 8.254 0.086 RESID 83 (S): N 114.800 114.800 115.754 -0.954 RESID 83 (S): HA 4.560 4.560 4.012 0.548 RESID 83 (S): CA 63.500 63.500 61.795 1.705 RESID 83 (S): H 7.880 7.880 7.890 -0.010 RESID 84 (S): N 117.400 117.400 117.422 -0.022 RESID 84 (S): HA 4.400 4.400 4.159 0.241 RESID 84 (S): CA 58.100 58.100 61.669 -3.569 RESID 84 (S): H 8.320 8.320 8.158 0.162 RESID 85 (R): N 121.100 121.100 121.724 -0.624 RESID 85 (R): HA 4.090 4.090 4.223 -0.133 RESID 85 (R): CA 58.700 58.700 59.046 -0.346 RESID 85 (R): H 7.780 7.780 7.838 -0.058 RESID 86 (V): N 121.200 121.200 120.996 0.204 RESID 86 (V): HA 3.360 3.360 3.658 -0.298 RESID 86 (V): CA 67.500 67.500 65.877 1.623 RESID 86 (V): CB 31.000 31.000 31.617 -0.617 RESID 86 (V): H 8.190 8.190 8.006 0.184 RESID 87 (L): N 117.500 117.500 120.963 -3.463 RESID 87 (L): HA 3.690 3.690 3.897 -0.207 RESID 87 (L): CA 58.300 58.300 58.296 0.004 RESID 87 (L): CB 41.300 41.300 41.089 0.211 RESID 87 (L): H 7.330 7.330 8.395 -1.065 RESID 88 (E): N 118.500 118.500 119.563 -1.063 RESID 88 (E): HA 3.620 3.620 3.857 -0.237 RESID 88 (E): CA 59.100 59.100 59.029 0.071 RESID 88 (E): CB 30.600 30.600 29.497 1.103 RESID 88 (E): H 7.810 7.810 7.983 -0.173 RESID 89 (A): N 121.800 121.800 120.406 1.394 RESID 89 (A): HA 3.060 3.060 3.891 -0.831 RESID 89 (A): CA 54.400 54.400 54.944 -0.544 RESID 89 (A): CB 20.200 20.200 18.983 1.217 RESID 89 (A): H 7.820 7.820 7.553 0.267 RESID 90 (L): N 113.600 113.600 116.111 -2.511 RESID 90 (L): HA 4.020 4.020 3.988 0.032 RESID 90 (L): CA 57.200 57.200 57.528 -0.327 RESID 90 (L): CB 43.700 43.700 41.928 1.772 RESID 90 (L): H 7.570 7.570 7.931 -0.361 RESID 91 (T): N 102.400 102.400 109.795 -7.395 RESID 91 (T): HA 4.510 4.510 4.336 0.174 RESID 91 (T): CA 61.500 61.500 62.913 -1.413 RESID 91 (T): CB 71.300 71.300 68.914 2.386 RESID 91 (T): H 7.280 7.280 7.636 -0.356 RESID 92 (Y): N 123.600 123.600 125.215 -1.615 RESID 92 (Y): HA 4.330 4.330 4.327 0.003 RESID 92 (Y): CA 59.700 59.700 59.421 0.279 RESID 92 (Y): CB 37.600 37.600 39.368 -1.768 RESID 92 (Y): H 7.900 7.900 7.959 -0.059 RESID 93 (K): N 117.500 117.500 119.545 -2.045 RESID 93 (K): HA 4.550 4.550 4.510 0.040 RESID 93 (K): CA 53.700 53.700 52.944 0.756 RESID 93 (K): CB 33.500 33.500 32.567 0.933 RESID 93 (K): H 7.000 7.000 7.398 -0.398 RESID 94 (P): HA 4.370 4.370 4.334 0.036 RESID 94 (P): CA 63.600 63.600 62.282 1.318 RESID 94 (P): CB 32.700 32.700 32.463 0.237 RESID 95 (L): N 125.400 125.400 123.492 1.908 RESID 95 (L): HA 4.620 4.620 4.367 0.253 RESID 95 (L): CA 53.800 53.800 55.006 -1.206 RESID 95 (L): CB 43.600 43.600 41.013 2.587 RESID 95 (L): H 8.380 8.380 8.591 -0.211 RESID 96 (M): N 123.100 123.100 123.665 -0.565 RESID 96 (M): HA 5.480 5.480 5.302 0.178 RESID 96 (M): CA 55.200 55.200 54.516 0.684 RESID 96 (M): CB 37.200 37.200 36.888 0.312 RESID 96 (M): H 8.480 8.480 8.342 0.138 RESID 97 (F): N 122.900 122.900 125.296 -2.396 RESID 97 (F): HA 4.390 4.390 4.900 -0.510 RESID 97 (F): CA 60.300 60.300 57.962 2.338 RESID 97 (F): CB 43.100 43.100 41.610 1.490 RESID 97 (F): H 8.640 8.640 9.056 -0.416 RESID 98 (E): N 125.300 125.300 125.233 0.067 RESID 98 (E): HA 3.430 3.430 3.489 -0.059 RESID 98 (E): CA 58.200 58.200 56.384 1.816 RESID 98 (E): CB 28.400 28.400 27.888 0.512 RESID 98 (E): H 8.640 8.640 8.784 -0.144 RESID 99 (G): N 107.100 107.100 102.193 4.907 RESID 99 (G): CA 45.700 45.700 44.700 1.000 RESID 99 (G): H 8.250 8.250 7.725 0.525 RESID 100 (F): N 120.200 120.200 122.963 -2.763 RESID 100 (F): HA 4.730 4.730 4.658 0.072 RESID 100 (F): CA 57.900 57.900 55.680 2.220 RESID 100 (F): CB 43.000 43.000 38.669 4.331 RESID 100 (F): H 8.310 8.310 7.552 0.758 RESID 101 (T): N 116.100 116.100 115.031 1.069 RESID 101 (T): HA 4.970 4.970 4.982 -0.012 RESID 101 (T): CA 61.900 61.900 60.382 1.518 RESID 101 (T): CB 71.400 71.400 70.322 1.078 RESID 101 (T): H 8.250 8.250 8.445 -0.195 RESID 102 (F): N 123.200 123.200 122.844 0.356 RESID 102 (F): HA 5.610 5.610 5.539 0.071 RESID 102 (F): CA 55.600 55.600 55.788 -0.188 RESID 102 (F): CB 42.600 42.600 40.765 1.835 RESID 102 (F): H 8.840 8.840 8.017 0.823 RESID 103 (V): N 120.000 120.000 123.256 -3.256 RESID 103 (V): HA 4.500 4.500 4.515 -0.015 RESID 103 (V): CA 61.200 61.200 60.591 0.609 RESID 103 (V): CB 35.200 35.200 36.031 -0.831 RESID 103 (V): H 8.460 8.460 8.803 -0.343 RESID 104 (A): N 130.400 130.400 128.875 1.525 RESID 104 (A): HA 3.840 3.840 4.764 -0.924 RESID 104 (A): CA 52.400 52.400 51.793 0.607 RESID 104 (A): CB 17.800 17.800 19.364 -1.565 RESID 104 (A): H 9.210 9.210 8.691 0.519 RESID 105 (K): N 127.100 127.100 126.751 0.349 RESID 105 (K): HA 4.230 4.230 4.404 -0.174 RESID 105 (K): CA 56.200 56.200 56.539 -0.339 RESID 105 (K): H 8.670 8.670 8.441 0.229 RESID 112 (V): HA 4.500 4.500 4.427 0.073 RESID 112 (V): CA 62.200 62.200 61.324 0.876 RESID 112 (V): CB 33.500 33.500 32.907 0.593 RESID 113 (I): N 125.200 125.200 127.121 -1.921 RESID 113 (I): HA 4.520 4.520 4.450 0.070 RESID 113 (I): CA 59.900 59.900 59.914 -0.014 RESID 113 (I): CB 41.700 41.700 41.205 0.495 RESID 113 (I): H 8.760 8.760 8.543 0.217 RESID 114 (T): N 119.000 119.000 121.887 -2.887 RESID 114 (T): HA 4.560 4.560 4.662 -0.102 RESID 114 (T): CA 62.300 62.300 60.853 1.447 RESID 114 (T): CB 69.400 69.400 68.952 0.448 RESID 114 (T): H 8.380 8.380 8.494 -0.114 RESID 115 (D): N 126.200 126.200 126.717 -0.517 RESID 115 (D): HA 4.650 4.650 4.857 -0.207 RESID 115 (D): CA 54.500 54.500 52.580 1.920 RESID 115 (D): CB 43.300 43.300 41.349 1.952 RESID 115 (D): H 8.920 8.920 8.173 0.747 RESID 116 (T): HA 3.990 3.990 4.056 -0.066 RESID 116 (T): CA 64.800 64.800 64.334 0.466 RESID 116 (T): CB 69.200 69.200 68.709 0.491 RESID 117 (D): N 120.500 120.500 119.811 0.689 RESID 117 (D): CA 54.800 54.800 54.340 0.459 RESID 117 (D): CB 39.700 39.700 41.101 -1.401 RESID 117 (D): H 8.360 8.360 8.200 0.160 RESID 118 (G): N 108.600 108.600 108.805 -0.205 RESID 118 (G): CA 45.800 45.800 45.994 -0.194 RESID 118 (G): H 8.310 8.310 8.048 0.262 RESID 119 (V): N 118.600 118.600 120.535 -1.935 RESID 119 (V): HA 4.200 4.200 4.372 -0.172 RESID 119 (V): CA 63.200 63.200 60.980 2.220 RESID 119 (V): CB 36.000 36.000 33.290 2.710 RESID 119 (V): H 8.500 8.500 7.539 0.961 RESID 120 (T): N 123.300 123.300 123.874 -0.574 RESID 120 (T): HA 4.030 4.030 4.710 -0.680 RESID 120 (T): CA 64.800 64.800 62.266 2.534 RESID 120 (T): CB 68.400 68.400 69.809 -1.409 RESID 120 (T): H 9.700 9.700 8.268 1.432 RESID 121 (K): N 125.500 125.500 127.023 -1.523 RESID 121 (K): HA 4.550 4.550 4.713 -0.163 RESID 121 (K): CA 54.300 54.300 55.682 -1.383 RESID 121 (K): H 8.650 8.650 8.712 -0.062 RESID 122 (H): N 121.400 121.400 124.031 -2.631 RESID 122 (H): HA 5.080 5.080 4.928 0.152 RESID 122 (H): CA 51.600 51.600 55.159 -3.559 RESID 122 (H): CB 31.600 31.600 33.390 -1.790 RESID 122 (H): H 8.580 8.580 8.692 -0.112 RESID 123 (G): N 114.000 114.000 113.698 0.302 RESID 123 (G): CA 44.200 44.200 44.178 0.022 RESID 123 (G): H 10.010 10.010 9.150 0.860 RESID 124 (I): N 124.000 124.000 125.628 -1.628 RESID 124 (I): HA 4.480 4.480 4.771 -0.291 RESID 124 (I): CA 60.700 60.700 59.332 1.368 RESID 124 (I): CB 41.100 41.100 40.636 0.464 RESID 124 (I): H 8.740 8.740 8.395 0.345 RESID 125 (I): N 126.200 126.200 129.147 -2.947 RESID 125 (I): HA 4.780 4.780 4.551 0.229 RESID 125 (I): CA 60.100 60.100 59.904 0.196 RESID 125 (I): CB 41.800 41.800 42.128 -0.328 RESID 125 (I): H 8.640 8.640 8.719 -0.079 RESID 126 (K): N 126.300 126.300 130.422 -4.122 RESID 126 (K): HA 5.410 5.410 5.069 0.341 RESID 126 (K): CA 55.600 55.600 54.831 0.768 RESID 126 (K): CB 36.100 36.100 35.954 0.146 RESID 126 (K): H 8.990 8.990 8.306 0.684 RESID 127 (V): N 126.300 126.300 123.930 2.370 RESID 127 (V): HA 4.560 4.560 4.757 -0.197 RESID 127 (V): CA 61.100 61.100 59.756 1.344 RESID 127 (V): CB 36.000 36.000 35.470 0.530 RESID 127 (V): H 8.880 8.880 9.084 -0.204 RESID 128 (R): N 126.600 126.600 126.507 0.093 RESID 128 (R): HA 4.960 4.960 4.970 -0.010 RESID 128 (R): CA 55.600 55.600 53.820 1.780 RESID 128 (R): CB 32.600 32.600 33.892 -1.292 RESID 128 (R): H 8.720 8.720 8.362 0.358 RESID 129 (F): N 125.700 125.700 123.475 2.225 RESID 129 (F): HA 5.610 5.610 5.427 0.183 RESID 129 (F): CA 56.600 56.600 56.067 0.533 RESID 129 (F): CB 42.400 42.400 42.760 -0.360 RESID 129 (F): H 9.720 9.720 9.091 0.629 RESID 130 (T): N 114.700 114.700 116.648 -1.948 RESID 130 (T): HA 5.070 5.070 4.819 0.251 RESID 130 (T): CA 61.800 61.800 62.028 -0.228 RESID 130 (T): CB 71.100 71.100 70.637 0.463 RESID 130 (T): H 9.100 9.100 9.406 -0.306 RESID 131 (I): N 123.000 123.000 126.082 -3.082 RESID 131 (I): CA 61.400 61.400 60.681 0.719 RESID 131 (I): H 8.400 8.400 8.088 0.312 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.883 -0.529 ----- RESID 6 (A): 1.011 -1.167 ----- -0.371 0.810 0.096 RESID 7 (S): -1.773 -0.593 ----- 0.934 ----- 0.082 RESID 8 (R): 1.078 -0.028 ----- 1.049 0.220 0.050 RESID 9 (A): -0.807 0.174 ----- 0.761 2.520 -0.033 RESID 10 (L): 1.091 -1.015 ----- 0.159 -0.242 0.711 RESID 11 (Q): 0.795 -0.568 ----- 2.003 -0.307 -0.701 RESID 12 (K): -4.726 -0.421 ----- -0.792 -0.246 0.088 RESID 13 (A): 0.523 -0.054 ----- 0.337 1.154 0.393 RESID 14 (T): -7.883 -0.737 ----- 0.129 0.691 0.161 RESID 15 (V): 1.207 -0.359 ----- 1.647 0.317 -0.787 RESID 16 (E): -2.793 -0.121 ----- -0.017 -0.423 -0.553 RESID 17 (N): 2.209 -0.447 ----- 0.968 -0.281 0.033 RESID 18 (L): -1.141 -0.280 ----- 2.499 0.756 0.368 RESID 19 (E): -4.166 0.397 ----- 0.620 -0.119 0.117 RESID 20 (S): -4.598 -0.059 ----- -1.706 ----- -0.429 RESID 21 (Y): 0.262 0.404 ----- 2.517 -0.074 -0.667 RESID 22 (Q): 2.449 -0.158 ----- 1.440 0.223 0.501 RESID 23 (P): ----- -0.088 ----- ----- ----- ----- RESID 24 (L): -5.372 0.059 ----- 0.533 0.901 -0.787 RESID 25 (M): 1.162 0.328 ----- -2.573 -3.625 0.327 RESID 26 (E): -0.603 -0.145 ----- 0.689 0.617 0.200 RESID 27 (M): -1.674 -0.092 ----- 1.627 2.233 0.652 RESID 28 (V): -11.470 0.396 ----- -1.825 1.164 -0.937 RESID 29 (N): -8.265 -0.175 ----- 1.652 0.260 -0.057 RESID 30 (Q): -9.751 0.059 ----- 0.890 0.875 -1.275 RESID 31 (V): 0.446 0.246 ----- 0.810 1.540 0.874 RESID 32 (T): -4.495 0.168 ----- -1.719 -1.628 -0.052 RESID 33 (E): ----- ----- ----- ----- ----- -0.553 RESID 35 (P): ----- -0.496 ----- ----- ----- ----- RESID 36 (G): 2.431 ----- ----- -1.007 ----- 0.415 RESID 37 (K): ----- -0.473 ----- 1.204 0.059 -1.315 RESID 38 (D): 0.958 0.047 ----- 0.561 0.611 0.038 RESID 39 (D): 0.656 -0.293 ----- 1.373 -1.544 -0.108 RESID 40 (P): ----- 0.025 ----- -0.566 -0.149 ----- RESID 41 (Y): 1.549 -0.221 ----- -1.242 -1.005 -0.248 RESID 42 (P): ----- 0.550 ----- -0.159 2.470 ----- RESID 43 (Y): -3.344 0.407 ----- 1.132 0.981 -0.207 RESID 44 (V): -1.298 0.858 ----- 0.005 -0.932 0.189 RESID 45 (V): 7.360 0.032 ----- 0.760 0.233 1.245 RESID 46 (I): 3.753 -0.880 ----- 0.894 -1.385 0.005 RESID 47 (G): 3.010 ----- ----- -1.196 ----- -0.830 RESID 48 (D): -1.822 -0.333 ----- 2.179 -0.799 -0.103 RESID 49 (Q): -3.711 0.845 ----- -0.484 0.852 -0.235 RESID 50 (S): -6.412 ----- ----- -2.178 1.511 -0.163 RESID 53 (P): ----- -0.441 ----- ----- ----- ----- RESID 54 (F): 2.996 0.129 ----- -4.256 -0.930 0.234 RESID 56 (T): ----- 0.450 ----- ----- ----- ----- RESID 57 (K): -5.611 0.315 ----- 0.896 0.421 -0.016 RESID 58 (S): -1.317 0.052 ----- -3.076 -0.615 0.461 RESID 63 (N): -1.412 0.043 ----- 0.514 -1.041 0.265 RESID 64 (I): 1.767 0.114 ----- 0.547 1.481 0.607 RESID 65 (T): 2.937 0.559 ----- 1.035 -0.056 0.646 RESID 66 (M): -1.849 0.505 ----- 0.325 1.420 -0.010 RESID 67 (D): 0.052 0.159 ----- 0.146 -0.584 -0.430 RESID 68 (F): -1.907 -0.060 ----- 1.478 1.439 0.057 RESID 69 (H): -0.877 0.396 ----- 0.601 4.002 0.382 RESID 70 (V): 8.309 -0.095 ----- 2.237 -0.075 0.946 RESID 71 (W): 4.219 -0.147 ----- 0.245 -2.455 0.054 RESID 72 (G): ----- ----- ----- 0.177 ----- ----- RESID 73 (G): -0.762 ----- ----- -0.719 ----- 0.404 RESID 74 (T): 0.203 0.178 ----- 0.162 0.825 0.566 RESID 75 (T): -5.078 ----- ----- -2.154 ----- 0.221 RESID 76 (R): ----- ----- ----- 1.365 -0.069 ----- RESID 77 (A): -1.011 -0.170 ----- 0.991 0.830 -0.043 RESID 78 (E): -0.386 0.048 ----- 0.258 1.100 -0.039 RESID 79 (A): -1.338 -0.259 ----- 0.285 0.193 -0.271 RESID 80 (Q): 3.383 -0.287 ----- 1.289 0.578 1.041 RESID 81 (D): 1.628 -0.080 ----- 1.096 -0.689 0.515 RESID 82 (I): 2.952 -0.216 ----- 1.748 0.976 0.086 RESID 83 (S): -0.954 0.548 ----- 1.705 ----- -0.010 RESID 84 (S): -0.022 0.241 ----- -3.569 ----- 0.162 RESID 85 (R): -0.624 -0.133 ----- -0.346 ----- -0.058 RESID 86 (V): 0.204 -0.298 ----- 1.623 -0.617 0.184 RESID 87 (L): -3.463 -0.207 ----- 0.004 0.211 -1.065 RESID 88 (E): -1.063 -0.237 ----- 0.071 1.103 -0.173 RESID 89 (A): 1.394 -0.831 ----- -0.544 1.217 0.267 RESID 90 (L): -2.511 0.032 ----- -0.327 1.772 -0.361 RESID 91 (T): -7.395 0.174 ----- -1.413 2.386 -0.356 RESID 92 (Y): -1.615 0.003 ----- 0.279 -1.768 -0.059 RESID 93 (K): -2.045 0.040 ----- 0.756 0.933 -0.398 RESID 94 (P): ----- 0.036 ----- 1.318 0.237 ----- RESID 95 (L): 1.908 0.253 ----- -1.206 2.587 -0.211 RESID 96 (M): -0.565 0.178 ----- 0.684 0.312 0.138 RESID 97 (F): -2.396 -0.510 ----- 2.338 1.490 -0.416 RESID 98 (E): 0.067 -0.059 ----- 1.816 0.512 -0.144 RESID 99 (G): 4.907 ----- ----- 1.000 ----- 0.525 RESID 100 (F): -2.763 0.072 ----- 2.220 4.331 0.758 RESID 101 (T): 1.069 -0.012 ----- 1.518 1.078 -0.195 RESID 102 (F): 0.356 0.071 ----- -0.188 1.835 0.823 RESID 103 (V): -3.256 -0.015 ----- 0.609 -0.831 -0.343 RESID 104 (A): 1.525 -0.924 ----- 0.607 -1.565 0.519 RESID 105 (K): 0.349 -0.174 ----- -0.339 ----- 0.229 RESID 112 (V): ----- 0.073 ----- 0.876 0.593 ----- RESID 113 (I): -1.921 0.070 ----- -0.014 0.495 0.217 RESID 114 (T): -2.887 -0.102 ----- 1.447 0.448 -0.114 RESID 115 (D): -0.517 -0.207 ----- 1.920 1.952 0.747 RESID 116 (T): ----- -0.066 ----- 0.466 0.491 ----- RESID 117 (D): 0.689 ----- ----- 0.459 -1.401 0.160 RESID 118 (G): -0.205 ----- ----- -0.194 ----- 0.262 RESID 119 (V): -1.935 -0.172 ----- 2.220 2.710 0.961 RESID 120 (T): -0.574 -0.680 ----- 2.534 -1.409 1.432 RESID 121 (K): -1.523 -0.163 ----- -1.383 ----- -0.062 RESID 122 (H): -2.631 0.152 ----- -3.559 -1.790 -0.112 RESID 123 (G): 0.302 ----- ----- 0.022 ----- 0.860 RESID 124 (I): -1.628 -0.291 ----- 1.368 0.464 0.345 RESID 125 (I): -2.947 0.229 ----- 0.196 -0.328 -0.079 RESID 126 (K): -4.122 0.341 ----- 0.768 0.146 0.684 RESID 127 (V): 2.370 -0.197 ----- 1.344 0.530 -0.204 RESID 128 (R): 0.093 -0.010 ----- 1.780 -1.292 0.358 RESID 129 (F): 2.225 0.183 ----- 0.533 -0.360 0.629 RESID 130 (T): -1.948 0.251 ----- -0.228 0.463 -0.306 RESID 131 (I): -3.082 ----- ----- 0.719 ----- 0.312 DATA CS_STAT_INFO N RMS: 3.304 ppm Count: 99 Average Difference: 0.852 +/- 3.208 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 114 Average Difference: 0.037 +/- 0.412 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: 1.384 ppm Count: 108 Average Difference: -0.366 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 93 Average Difference: -0.331 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 101 Average Difference: -0.080 +/- 0.508 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.660 -0.420 RESID 3 (W): CB 29.900 29.900 29.183 0.717 RESID 5 (L): CA 57.800 57.800 56.725 1.075 RESID 5 (L): CB 39.700 39.700 41.179 -1.479 RESID 6 (A): N 122.500 122.500 122.247 0.253 RESID 6 (A): HA 2.980 2.980 4.240 -1.260 RESID 6 (A): CA 54.700 54.700 55.760 -1.060 RESID 6 (A): CB 18.800 18.800 18.473 0.327 RESID 6 (A): H 8.150 8.150 7.943 0.207 RESID 7 (S): N 112.300 112.300 113.963 -1.663 RESID 7 (S): HA 3.660 3.660 4.028 -0.368 RESID 7 (S): CA 62.300 62.300 61.426 0.874 RESID 7 (S): H 7.910 7.910 8.110 -0.200 RESID 8 (R): N 122.300 122.300 121.275 1.025 RESID 8 (R): HA 3.950 3.950 4.078 -0.128 RESID 8 (R): CA 58.600 58.600 58.532 0.068 RESID 8 (R): CB 29.800 29.800 30.334 -0.534 RESID 8 (R): H 7.390 7.390 7.598 -0.208 RESID 9 (A): N 121.500 121.500 120.924 0.576 RESID 9 (A): HA 3.870 3.870 3.812 0.058 RESID 9 (A): CA 55.000 55.000 54.323 0.677 RESID 9 (A): CB 19.200 19.200 17.621 1.579 RESID 9 (A): H 7.720 7.720 8.194 -0.474 RESID 10 (L): N 119.000 119.000 117.727 1.273 RESID 10 (L): HA 2.910 2.910 4.067 -1.157 RESID 10 (L): CA 57.600 57.600 57.428 0.172 RESID 10 (L): CB 40.000 40.000 40.720 -0.720 RESID 10 (L): H 7.940 7.940 7.293 0.647 RESID 11 (Q): N 119.300 119.300 120.335 -1.035 RESID 11 (Q): HA 3.350 3.350 3.954 -0.604 RESID 11 (Q): CA 60.700 60.700 58.791 1.909 RESID 11 (Q): CB 28.000 28.000 28.189 -0.189 RESID 11 (Q): H 7.390 7.390 7.918 -0.528 RESID 12 (K): N 116.200 116.200 119.755 -3.555 RESID 12 (K): HA 3.620 3.620 4.120 -0.500 RESID 12 (K): CA 58.300 58.300 58.855 -0.555 RESID 12 (K): CB 31.800 31.800 31.224 0.576 RESID 12 (K): H 7.470 7.470 7.594 -0.124 RESID 13 (A): N 121.700 121.700 122.568 -0.868 RESID 13 (A): HA 4.170 4.170 4.171 -0.001 RESID 13 (A): CA 55.400 55.400 55.211 0.189 RESID 13 (A): CB 19.600 19.600 18.491 1.109 RESID 13 (A): H 8.560 8.560 7.893 0.667 RESID 14 (T): N 108.700 108.700 113.863 -5.163 RESID 14 (T): HA 3.650 3.650 4.151 -0.501 RESID 14 (T): CA 66.500 66.500 65.984 0.516 RESID 14 (T): CB 69.300 69.300 68.879 0.421 RESID 14 (T): H 8.210 8.210 8.000 0.210 RESID 15 (V): N 122.600 122.600 122.796 -0.196 RESID 15 (V): HA 3.400 3.400 3.816 -0.416 RESID 15 (V): CA 68.400 68.400 66.916 1.484 RESID 15 (V): CB 31.500 31.500 31.887 -0.387 RESID 15 (V): H 7.570 7.570 8.563 -0.993 RESID 16 (E): N 117.400 117.400 119.800 -2.400 RESID 16 (E): HA 4.170 4.170 3.995 0.175 RESID 16 (E): CA 59.700 59.700 59.681 0.019 RESID 16 (E): CB 29.200 29.200 29.607 -0.407 RESID 16 (E): H 7.560 7.560 8.697 -1.137 RESID 17 (N): N 120.900 120.900 119.828 1.072 RESID 17 (N): HA 4.230 4.230 4.651 -0.421 RESID 17 (N): CA 57.200 57.200 56.071 1.129 RESID 17 (N): CB 37.900 37.900 38.242 -0.342 RESID 17 (N): H 8.150 8.150 8.089 0.061 RESID 18 (L): N 119.500 119.500 118.007 1.493 RESID 18 (L): HA 3.920 3.920 4.168 -0.248 RESID 18 (L): CA 60.100 60.100 57.539 2.561 RESID 18 (L): CB 42.600 42.600 41.890 0.710 RESID 18 (L): H 8.500 8.500 8.267 0.233 RESID 19 (E): N 112.100 112.100 117.625 -5.525 RESID 19 (E): HA 4.600 4.600 4.189 0.411 RESID 19 (E): CA 58.700 58.700 58.243 0.457 RESID 19 (E): CB 30.200 30.200 29.986 0.214 RESID 19 (E): H 8.450 8.450 8.044 0.406 RESID 20 (S): N 110.300 110.300 114.548 -4.248 RESID 20 (S): HA 4.490 4.490 4.478 0.012 RESID 20 (S): CA 58.600 58.600 60.361 -1.761 RESID 20 (S): H 7.570 7.570 7.795 -0.225 RESID 21 (Y): N 125.300 125.300 125.054 0.246 RESID 21 (Y): HA 4.580 4.580 4.142 0.438 RESID 21 (Y): CA 57.700 57.700 55.441 2.259 RESID 21 (Y): CB 37.400 37.400 37.788 -0.388 RESID 21 (Y): H 7.560 7.560 8.082 -0.522 RESID 22 (Q): N 130.000 130.000 128.482 1.518 RESID 22 (Q): HA 3.850 3.850 3.908 -0.058 RESID 22 (Q): CA 60.800 60.800 59.247 1.553 RESID 22 (Q): CB 26.300 26.300 26.013 0.287 RESID 22 (Q): H 8.710 8.710 8.366 0.344 RESID 23 (P): HA 4.010 4.010 4.203 -0.193 RESID 24 (L): N 112.400 112.400 120.609 -8.209 RESID 24 (L): HA 4.210 4.210 4.086 0.124 RESID 24 (L): CA 57.300 57.300 57.271 0.029 RESID 24 (L): CB 43.100 43.100 41.644 1.456 RESID 24 (L): H 6.720 6.720 7.660 -0.940 RESID 25 (M): N 116.900 116.900 115.972 0.928 RESID 25 (M): HA 4.510 4.510 4.247 0.263 RESID 25 (M): CA 55.900 55.900 58.961 -3.061 RESID 25 (M): CB 29.100 29.100 32.344 -3.244 RESID 25 (M): H 7.620 7.620 7.597 0.023 RESID 26 (E): N 116.100 116.100 116.857 -0.757 RESID 26 (E): HA 4.140 4.140 4.299 -0.159 RESID 26 (E): CA 58.400 58.400 57.365 1.034 RESID 26 (E): CB 30.300 30.300 29.418 0.882 RESID 26 (E): H 8.060 8.060 7.627 0.433 RESID 27 (M): N 115.100 115.100 117.627 -2.527 RESID 27 (M): HA 4.450 4.450 4.442 0.008 RESID 27 (M): CA 57.000 57.000 56.239 0.761 RESID 27 (M): CB 36.500 36.500 34.772 1.728 RESID 27 (M): H 7.920 7.920 7.544 0.376 RESID 28 (V): N 107.100 107.100 111.164 -4.064 RESID 28 (V): HA 4.710 4.710 4.600 0.110 RESID 28 (V): CA 58.600 58.600 59.955 -1.355 RESID 28 (V): CB 36.500 36.500 34.482 2.018 RESID 28 (V): H 7.180 7.180 7.828 -0.648 RESID 29 (N): N 115.300 115.300 120.202 -4.902 RESID 29 (N): HA 4.700 4.700 4.857 -0.157 RESID 29 (N): CA 55.800 55.800 53.777 2.023 RESID 29 (N): CB 40.400 40.400 40.612 -0.212 RESID 29 (N): H 8.670 8.670 8.640 0.030 RESID 30 (Q): N 108.900 108.900 119.398 -10.498 RESID 30 (Q): HA 4.620 4.620 4.592 0.028 RESID 30 (Q): CA 55.600 55.600 54.417 1.183 RESID 30 (Q): CB 30.400 30.400 27.849 2.551 RESID 30 (Q): H 7.190 7.190 8.079 -0.889 RESID 31 (V): N 122.000 122.000 122.729 -0.729 RESID 31 (V): HA 4.910 4.910 4.825 0.085 RESID 31 (V): CA 62.600 62.600 62.372 0.228 RESID 31 (V): CB 33.800 33.800 31.249 2.551 RESID 31 (V): H 8.860 8.860 7.701 1.159 RESID 32 (T): N 119.200 119.200 122.244 -3.044 RESID 32 (T): HA 4.900 4.900 4.737 0.163 RESID 32 (T): CA 59.100 59.100 59.619 -0.519 RESID 32 (T): CB 70.100 70.100 72.114 -2.014 RESID 32 (T): H 8.910 8.910 8.957 -0.047 RESID 33 (E): H 8.200 8.200 9.042 -0.842 RESID 35 (P): HA 4.120 4.120 4.525 -0.405 RESID 36 (G): N 111.100 111.100 111.746 -0.646 RESID 36 (G): CA 44.700 44.700 45.865 -1.165 RESID 36 (G): H 8.570 8.570 8.886 -0.316 RESID 37 (K): HA 3.820 3.820 4.394 -0.574 RESID 37 (K): CA 58.800 58.800 58.462 0.338 RESID 37 (K): CB 32.600 32.600 31.993 0.607 RESID 37 (K): H 7.070 7.070 7.590 -0.520 RESID 38 (D): N 116.100 116.100 115.829 0.271 RESID 38 (D): HA 4.570 4.570 4.664 -0.094 RESID 38 (D): CA 53.500 53.500 52.910 0.590 RESID 38 (D): CB 40.800 40.800 39.611 1.188 RESID 38 (D): H 8.250 8.250 8.309 -0.059 RESID 39 (D): N 123.300 123.300 122.248 1.052 RESID 39 (D): HA 4.450 4.450 4.757 -0.307 RESID 39 (D): CA 53.500 53.500 52.116 1.384 RESID 39 (D): CB 39.300 39.300 41.297 -1.997 RESID 39 (D): H 7.070 7.070 7.183 -0.113 RESID 40 (P): HA 4.300 4.300 4.086 0.214 RESID 40 (P): CA 62.500 62.500 62.147 0.353 RESID 40 (P): CB 32.100 32.100 32.457 -0.357 RESID 41 (Y): N 122.700 122.700 118.785 3.915 RESID 41 (Y): HA 4.600 4.600 4.717 -0.117 RESID 41 (Y): CA 55.100 55.100 57.013 -1.913 RESID 41 (Y): CB 37.500 37.500 37.946 -0.446 RESID 41 (Y): H 8.200 8.200 8.009 0.191 RESID 42 (P): HA 5.600 5.600 5.036 0.564 RESID 42 (P): CA 62.500 62.500 62.601 -0.101 RESID 42 (P): CB 36.100 36.100 33.055 3.045 RESID 43 (Y): N 113.000 113.000 116.614 -3.614 RESID 43 (Y): HA 5.160 5.160 4.896 0.264 RESID 43 (Y): CA 57.700 57.700 57.665 0.035 RESID 43 (Y): CB 40.900 40.900 40.231 0.669 RESID 43 (Y): H 8.640 8.640 8.919 -0.279 RESID 44 (V): N 118.300 118.300 120.413 -2.113 RESID 44 (V): HA 5.500 5.500 5.065 0.435 RESID 44 (V): CA 60.800 60.800 60.478 0.322 RESID 44 (V): CB 35.300 35.300 35.727 -0.428 RESID 44 (V): H 8.210 8.210 8.196 0.014 RESID 45 (V): N 127.100 127.100 122.397 4.703 RESID 45 (V): HA 5.510 5.510 5.524 -0.014 RESID 45 (V): CA 59.700 59.700 58.744 0.956 RESID 45 (V): CB 35.300 35.300 35.417 -0.117 RESID 45 (V): H 9.960 9.960 8.691 1.269 RESID 46 (I): N 126.500 126.500 124.192 2.308 RESID 46 (I): HA 3.990 3.990 4.643 -0.653 RESID 46 (I): CA 60.900 60.900 60.262 0.638 RESID 46 (I): CB 38.200 38.200 36.957 1.243 RESID 46 (I): H 8.160 8.160 8.046 0.114 RESID 47 (G): N 116.200 116.200 114.490 1.710 RESID 47 (G): CA 44.900 44.900 45.437 -0.537 RESID 47 (G): H 8.100 8.100 8.247 -0.147 RESID 48 (D): N 118.000 118.000 118.592 -0.592 RESID 48 (D): HA 4.490 4.490 4.917 -0.427 RESID 48 (D): CA 54.900 54.900 52.806 2.094 RESID 48 (D): CB 42.500 42.500 44.538 -2.038 RESID 48 (D): H 8.150 8.150 8.344 -0.194 RESID 49 (Q): N 118.000 118.000 123.941 -5.941 RESID 49 (Q): HA 4.910 4.910 4.522 0.388 RESID 49 (Q): CA 55.000 55.000 55.720 -0.720 RESID 49 (Q): CB 31.100 31.100 28.773 2.327 RESID 49 (Q): H 8.400 8.400 8.479 -0.079 RESID 50 (S): N 115.900 115.900 119.498 -3.598 RESID 50 (S): CA 58.200 58.200 57.932 0.268 RESID 50 (S): CB 64.700 64.700 64.190 0.510 RESID 50 (S): H 8.770 8.770 8.384 0.386 RESID 53 (P): HA 4.300 4.300 4.401 -0.101 RESID 54 (F): N 126.200 126.200 124.693 1.507 RESID 54 (F): HA 4.860 4.860 4.695 0.165 RESID 54 (F): CA 53.100 53.100 56.506 -3.406 RESID 54 (F): CB 40.400 40.400 41.009 -0.609 RESID 54 (F): H 8.620 8.620 7.953 0.667 RESID 56 (T): HA 4.910 4.910 4.529 0.381 RESID 57 (K): N 123.900 123.900 122.783 1.117 RESID 57 (K): HA 4.670 4.670 4.392 0.278 RESID 57 (K): CA 56.900 56.900 56.097 0.803 RESID 57 (K): CB 31.400 31.400 32.913 -1.513 RESID 57 (K): H 8.760 8.760 8.411 0.349 RESID 58 (S): N 113.900 113.900 117.261 -3.361 RESID 58 (S): HA 4.690 4.690 4.317 0.373 RESID 58 (S): CA 55.000 55.000 59.136 -4.136 RESID 58 (S): CB 63.000 63.000 63.732 -0.732 RESID 58 (S): H 8.400 8.400 8.652 -0.252 RESID 63 (N): N 117.100 117.100 117.587 -0.487 RESID 63 (N): HA 5.660 5.660 5.017 0.643 RESID 63 (N): CA 53.100 53.100 53.299 -0.199 RESID 63 (N): CB 41.400 41.400 41.675 -0.275 RESID 63 (N): H 8.260 8.260 7.677 0.583 RESID 64 (I): N 120.300 120.300 122.508 -2.208 RESID 64 (I): HA 4.620 4.620 4.449 0.171 RESID 64 (I): CA 61.300 61.300 60.500 0.800 RESID 64 (I): CB 43.200 43.200 39.144 4.056 RESID 64 (I): H 8.910 8.910 8.992 -0.082 RESID 65 (T): N 124.100 124.100 121.719 2.381 RESID 65 (T): HA 5.490 5.490 4.805 0.685 RESID 65 (T): CA 61.900 61.900 60.709 1.191 RESID 65 (T): CB 70.200 70.200 70.614 -0.414 RESID 65 (T): H 8.940 8.940 8.571 0.369 RESID 66 (M): N 126.700 126.700 125.272 1.428 RESID 66 (M): HA 5.050 5.050 5.026 0.024 RESID 66 (M): CA 55.100 55.100 54.815 0.285 RESID 66 (M): CB 38.100 38.100 37.917 0.183 RESID 66 (M): H 9.200 9.200 9.002 0.198 RESID 67 (D): N 123.500 123.500 119.816 3.684 RESID 67 (D): HA 5.410 5.410 5.184 0.226 RESID 67 (D): CA 53.000 53.000 52.834 0.167 RESID 67 (D): CB 43.500 43.500 45.284 -1.784 RESID 67 (D): H 7.720 7.720 8.078 -0.358 RESID 68 (F): N 116.900 116.900 115.968 0.932 RESID 68 (F): HA 4.830 4.830 5.343 -0.513 RESID 68 (F): CA 57.000 57.000 54.990 2.010 RESID 68 (F): CB 43.000 43.000 41.621 1.379 RESID 68 (F): H 9.130 9.130 8.698 0.432 RESID 69 (H): N 120.400 120.400 119.139 1.261 RESID 69 (H): HA 5.430 5.430 4.712 0.718 RESID 69 (H): CA 55.200 55.200 54.627 0.573 RESID 69 (H): CB 35.100 35.100 31.309 3.791 RESID 69 (H): H 9.350 9.350 9.203 0.147 RESID 70 (V): N 124.900 124.900 124.330 0.570 RESID 70 (V): HA 4.440 4.440 4.193 0.247 RESID 70 (V): CA 62.000 62.000 61.839 0.161 RESID 70 (V): CB 34.300 34.300 32.689 1.611 RESID 70 (V): H 9.610 9.610 8.204 1.406 RESID 71 (W): N 129.500 129.500 126.854 2.646 RESID 71 (W): HA 4.940 4.940 5.025 -0.085 RESID 71 (W): CA 55.800 55.800 55.676 0.124 RESID 71 (W): CB 31.000 31.000 33.154 -2.154 RESID 71 (W): H 8.790 8.790 9.098 -0.308 RESID 72 (G): CA 44.400 44.400 43.566 0.834 RESID 73 (G): N 105.500 105.500 106.669 -1.169 RESID 73 (G): CA 44.800 44.800 44.370 0.430 RESID 73 (G): H 8.710 8.710 8.498 0.212 RESID 74 (T): N 114.200 114.200 113.263 0.937 RESID 74 (T): HA 4.460 4.460 3.966 0.494 RESID 74 (T): CA 62.700 62.700 65.047 -2.347 RESID 74 (T): CB 70.000 70.000 68.335 1.665 RESID 74 (T): H 9.010 9.010 8.506 0.504 RESID 75 (T): N 110.800 110.800 114.313 -3.513 RESID 75 (T): CA 59.100 59.100 60.053 -0.953 RESID 75 (T): H 7.960 7.960 7.782 0.178 RESID 76 (R): CA 60.300 60.300 59.620 0.680 RESID 76 (R): CB 29.600 29.600 30.218 -0.618 RESID 77 (A): N 120.500 120.500 119.354 1.146 RESID 77 (A): HA 4.020 4.020 4.177 -0.157 RESID 77 (A): CA 55.400 55.400 54.691 0.709 RESID 77 (A): CB 18.700 18.700 18.160 0.540 RESID 77 (A): H 8.290 8.290 8.207 0.083 RESID 78 (E): N 118.800 118.800 119.492 -0.692 RESID 78 (E): HA 4.040 4.040 4.052 -0.012 RESID 78 (E): CA 59.700 59.700 59.009 0.691 RESID 78 (E): CB 30.500 30.500 29.140 1.360 RESID 78 (E): H 7.930 7.930 7.924 0.006 RESID 79 (A): N 119.700 119.700 121.175 -1.475 RESID 79 (A): HA 3.880 3.880 4.165 -0.285 RESID 79 (A): CA 55.500 55.500 55.117 0.383 RESID 79 (A): CB 18.400 18.400 17.909 0.491 RESID 79 (A): H 7.470 7.470 7.937 -0.467 RESID 80 (Q): N 120.700 120.700 117.803 2.897 RESID 80 (Q): HA 3.830 3.830 4.078 -0.248 RESID 80 (Q): CA 59.200 59.200 58.727 0.473 RESID 80 (Q): CB 28.700 28.700 28.084 0.616 RESID 80 (Q): H 8.690 8.690 8.057 0.633 RESID 81 (D): N 123.100 123.100 120.847 2.253 RESID 81 (D): HA 4.370 4.370 4.406 -0.036 RESID 81 (D): CA 58.500 58.500 57.458 1.042 RESID 81 (D): CB 40.300 40.300 40.483 -0.183 RESID 81 (D): H 8.480 8.480 8.425 0.055 RESID 82 (I): N 119.300 119.300 116.855 2.445 RESID 82 (I): HA 3.540 3.540 3.751 -0.211 RESID 82 (I): CA 66.700 66.700 65.025 1.675 RESID 82 (I): CB 38.500 38.500 37.467 1.033 RESID 82 (I): H 8.340 8.340 8.053 0.287 RESID 83 (S): N 114.800 114.800 116.094 -1.294 RESID 83 (S): HA 4.560 4.560 4.083 0.477 RESID 83 (S): CA 63.500 63.500 61.980 1.520 RESID 83 (S): H 7.880 7.880 7.993 -0.113 RESID 84 (S): N 117.400 117.400 117.461 -0.061 RESID 84 (S): HA 4.400 4.400 4.242 0.158 RESID 84 (S): CA 58.100 58.100 61.703 -3.603 RESID 84 (S): H 8.320 8.320 8.539 -0.219 RESID 85 (R): N 121.100 121.100 122.188 -1.088 RESID 85 (R): HA 4.090 4.090 4.331 -0.241 RESID 85 (R): CA 58.700 58.700 57.967 0.733 RESID 85 (R): H 7.780 7.780 7.947 -0.167 RESID 86 (V): N 121.200 121.200 120.712 0.488 RESID 86 (V): HA 3.360 3.360 3.592 -0.232 RESID 86 (V): CA 67.500 67.500 67.167 0.333 RESID 86 (V): CB 31.000 31.000 31.671 -0.671 RESID 86 (V): H 8.190 8.190 8.051 0.139 RESID 87 (L): N 117.500 117.500 117.922 -0.422 RESID 87 (L): HA 3.690 3.690 4.035 -0.345 RESID 87 (L): CA 58.300 58.300 58.434 -0.134 RESID 87 (L): CB 41.300 41.300 40.412 0.888 RESID 87 (L): H 7.330 7.330 8.113 -0.783 RESID 88 (E): N 118.500 118.500 120.109 -1.609 RESID 88 (E): HA 3.620 3.620 3.869 -0.249 RESID 88 (E): CA 59.100 59.100 59.190 -0.090 RESID 88 (E): CB 30.600 30.600 29.683 0.917 RESID 88 (E): H 7.810 7.810 7.923 -0.113 RESID 89 (A): N 121.800 121.800 121.510 0.290 RESID 89 (A): HA 3.060 3.060 3.646 -0.586 RESID 89 (A): CA 54.400 54.400 54.749 -0.349 RESID 89 (A): CB 20.200 20.200 18.756 1.444 RESID 89 (A): H 7.820 7.820 7.650 0.170 RESID 90 (L): N 113.600 113.600 116.777 -3.177 RESID 90 (L): HA 4.020 4.020 4.033 -0.013 RESID 90 (L): CA 57.200 57.200 57.560 -0.360 RESID 90 (L): CB 43.700 43.700 42.148 1.552 RESID 90 (L): H 7.570 7.570 8.381 -0.811 RESID 91 (T): N 102.400 102.400 107.937 -5.537 RESID 91 (T): HA 4.510 4.510 4.449 0.061 RESID 91 (T): CA 61.500 61.500 61.849 -0.349 RESID 91 (T): CB 71.300 71.300 69.265 2.035 RESID 91 (T): H 7.280 7.280 7.526 -0.246 RESID 92 (Y): N 123.600 123.600 123.997 -0.397 RESID 92 (Y): HA 4.330 4.330 4.337 -0.007 RESID 92 (Y): CA 59.700 59.700 59.447 0.253 RESID 92 (Y): CB 37.600 37.600 38.883 -1.282 RESID 92 (Y): H 7.900 7.900 8.251 -0.351 RESID 93 (K): N 117.500 117.500 120.427 -2.927 RESID 93 (K): HA 4.550 4.550 4.505 0.045 RESID 93 (K): CA 53.700 53.700 52.303 1.397 RESID 93 (K): CB 33.500 33.500 33.834 -0.334 RESID 93 (K): H 7.000 7.000 7.459 -0.459 RESID 94 (P): HA 4.370 4.370 4.508 -0.138 RESID 94 (P): CA 63.600 63.600 62.395 1.205 RESID 94 (P): CB 32.700 32.700 32.928 -0.228 RESID 95 (L): N 125.400 125.400 122.344 3.056 RESID 95 (L): HA 4.620 4.620 4.583 0.037 RESID 95 (L): CA 53.800 53.800 54.452 -0.652 RESID 95 (L): CB 43.600 43.600 41.392 2.208 RESID 95 (L): H 8.380 8.380 8.678 -0.298 RESID 96 (M): N 123.100 123.100 123.291 -0.191 RESID 96 (M): HA 5.480 5.480 5.384 0.096 RESID 96 (M): CA 55.200 55.200 54.817 0.383 RESID 96 (M): CB 37.200 37.200 36.867 0.333 RESID 96 (M): H 8.480 8.480 8.382 0.098 RESID 97 (F): N 122.900 122.900 125.906 -3.006 RESID 97 (F): HA 4.390 4.390 4.954 -0.564 RESID 97 (F): CA 60.300 60.300 57.640 2.660 RESID 97 (F): CB 43.100 43.100 41.200 1.900 RESID 97 (F): H 8.640 8.640 8.949 -0.309 RESID 98 (E): N 125.300 125.300 126.338 -1.038 RESID 98 (E): HA 3.430 3.430 3.760 -0.330 RESID 98 (E): CA 58.200 58.200 56.620 1.580 RESID 98 (E): CB 28.400 28.400 27.502 0.898 RESID 98 (E): H 8.640 8.640 8.975 -0.335 RESID 99 (G): N 107.100 107.100 104.119 2.981 RESID 99 (G): CA 45.700 45.700 44.860 0.840 RESID 99 (G): H 8.250 8.250 8.135 0.115 RESID 100 (F): N 120.200 120.200 123.674 -3.474 RESID 100 (F): HA 4.730 4.730 4.589 0.141 RESID 100 (F): CA 57.900 57.900 55.480 2.420 RESID 100 (F): CB 43.000 43.000 40.075 2.925 RESID 100 (F): H 8.310 8.310 7.379 0.931 RESID 101 (T): N 116.100 116.100 121.050 -4.950 RESID 101 (T): HA 4.970 4.970 4.846 0.124 RESID 101 (T): CA 61.900 61.900 60.565 1.335 RESID 101 (T): CB 71.400 71.400 69.449 1.951 RESID 101 (T): H 8.250 8.250 7.976 0.274 RESID 102 (F): N 123.200 123.200 122.344 0.856 RESID 102 (F): HA 5.610 5.610 4.729 0.881 RESID 102 (F): CA 55.600 55.600 55.267 0.333 RESID 102 (F): CB 42.600 42.600 41.027 1.573 RESID 102 (F): H 8.840 8.840 8.167 0.673 RESID 103 (V): N 120.000 120.000 122.199 -2.199 RESID 103 (V): HA 4.500 4.500 4.357 0.143 RESID 103 (V): CA 61.200 61.200 61.383 -0.183 RESID 103 (V): CB 35.200 35.200 33.458 1.742 RESID 103 (V): H 8.460 8.460 8.321 0.139 RESID 104 (A): N 130.400 130.400 131.586 -1.186 RESID 104 (A): HA 3.840 3.840 4.427 -0.587 RESID 104 (A): CA 52.400 52.400 51.647 0.753 RESID 104 (A): CB 17.800 17.800 19.901 -2.101 RESID 104 (A): H 9.210 9.210 8.732 0.478 RESID 105 (K): N 127.100 127.100 123.335 3.765 RESID 105 (K): HA 4.230 4.230 4.609 -0.379 RESID 105 (K): CA 56.200 56.200 54.518 1.682 RESID 105 (K): H 8.670 8.670 8.829 -0.159 RESID 112 (V): HA 4.500 4.500 4.386 0.114 RESID 112 (V): CA 62.200 62.200 60.949 1.251 RESID 112 (V): CB 33.500 33.500 33.455 0.045 RESID 113 (I): N 125.200 125.200 124.429 0.771 RESID 113 (I): HA 4.520 4.520 4.421 0.099 RESID 113 (I): CA 59.900 59.900 59.832 0.068 RESID 113 (I): CB 41.700 41.700 39.450 2.250 RESID 113 (I): H 8.760 8.760 8.128 0.632 RESID 114 (T): N 119.000 119.000 120.930 -1.930 RESID 114 (T): HA 4.560 4.560 4.363 0.197 RESID 114 (T): CA 62.300 62.300 62.815 -0.515 RESID 114 (T): CB 69.400 69.400 69.291 0.109 RESID 114 (T): H 8.380 8.380 8.270 0.111 RESID 115 (D): N 126.200 126.200 126.399 -0.199 RESID 115 (D): HA 4.650 4.650 4.849 -0.199 RESID 115 (D): CA 54.500 54.500 53.381 1.119 RESID 115 (D): CB 43.300 43.300 43.863 -0.563 RESID 115 (D): H 8.920 8.920 8.414 0.506 RESID 116 (T): HA 3.990 3.990 4.184 -0.194 RESID 116 (T): CA 64.800 64.800 64.521 0.279 RESID 116 (T): CB 69.200 69.200 68.891 0.309 RESID 117 (D): N 120.500 120.500 120.382 0.118 RESID 117 (D): CA 54.800 54.800 54.176 0.624 RESID 117 (D): CB 39.700 39.700 41.093 -1.393 RESID 117 (D): H 8.360 8.360 8.115 0.245 RESID 118 (G): N 108.600 108.600 109.578 -0.978 RESID 118 (G): CA 45.800 45.800 45.066 0.734 RESID 118 (G): H 8.310 8.310 7.687 0.623 RESID 119 (V): N 118.600 118.600 117.159 1.441 RESID 119 (V): HA 4.200 4.200 4.233 -0.033 RESID 119 (V): CA 63.200 63.200 60.228 2.972 RESID 119 (V): CB 36.000 36.000 33.385 2.615 RESID 119 (V): H 8.500 8.500 7.622 0.878 RESID 120 (T): N 123.300 123.300 117.976 5.324 RESID 120 (T): HA 4.030 4.030 4.439 -0.409 RESID 120 (T): CA 64.800 64.800 61.712 3.088 RESID 120 (T): CB 68.400 68.400 69.428 -1.028 RESID 120 (T): H 9.700 9.700 8.252 1.448 RESID 121 (K): N 125.500 125.500 124.678 0.822 RESID 121 (K): HA 4.550 4.550 4.385 0.165 RESID 121 (K): CA 54.300 54.300 55.078 -0.778 RESID 121 (K): H 8.650 8.650 8.464 0.186 RESID 122 (H): N 121.400 121.400 121.946 -0.546 RESID 122 (H): HA 5.080 5.080 4.843 0.237 RESID 122 (H): CA 51.600 51.600 54.213 -2.613 RESID 122 (H): CB 31.600 31.600 31.137 0.463 RESID 122 (H): H 8.580 8.580 8.133 0.447 RESID 123 (G): N 114.000 114.000 109.396 4.604 RESID 123 (G): CA 44.200 44.200 44.287 -0.087 RESID 123 (G): H 10.010 10.010 8.371 1.639 RESID 124 (I): N 124.000 124.000 122.790 1.210 RESID 124 (I): HA 4.480 4.480 4.380 0.100 RESID 124 (I): CA 60.700 60.700 58.841 1.859 RESID 124 (I): CB 41.100 41.100 38.597 2.503 RESID 124 (I): H 8.740 8.740 8.388 0.352 RESID 125 (I): N 126.200 126.200 130.358 -4.158 RESID 125 (I): HA 4.780 4.780 4.361 0.419 RESID 125 (I): CA 60.100 60.100 60.169 -0.069 RESID 125 (I): CB 41.800 41.800 40.134 1.666 RESID 125 (I): H 8.640 8.640 8.840 -0.200 RESID 126 (K): N 126.300 126.300 128.950 -2.650 RESID 126 (K): HA 5.410 5.410 4.463 0.947 RESID 126 (K): CA 55.600 55.600 55.618 -0.018 RESID 126 (K): CB 36.100 36.100 33.505 2.595 RESID 126 (K): H 8.990 8.990 8.541 0.449 RESID 127 (V): N 126.300 126.300 122.249 4.051 RESID 127 (V): HA 4.560 4.560 4.239 0.321 RESID 127 (V): CA 61.100 61.100 59.218 1.882 RESID 127 (V): CB 36.000 36.000 32.408 3.592 RESID 127 (V): H 8.880 8.880 8.692 0.188 RESID 128 (R): N 126.600 126.600 123.759 2.841 RESID 128 (R): HA 4.960 4.960 5.255 -0.295 RESID 128 (R): CA 55.600 55.600 53.636 1.964 RESID 128 (R): CB 32.600 32.600 32.954 -0.354 RESID 128 (R): H 8.720 8.720 7.996 0.724 RESID 129 (F): N 125.700 125.700 122.567 3.133 RESID 129 (F): HA 5.610 5.610 5.519 0.091 RESID 129 (F): CA 56.600 56.600 55.471 1.129 RESID 129 (F): CB 42.400 42.400 41.803 0.597 RESID 129 (F): H 9.720 9.720 9.385 0.335 RESID 130 (T): N 114.700 114.700 116.381 -1.681 RESID 130 (T): HA 5.070 5.070 4.918 0.152 RESID 130 (T): CA 61.800 61.800 62.049 -0.249 RESID 130 (T): CB 71.100 71.100 72.326 -1.226 RESID 130 (T): H 9.100 9.100 9.305 -0.205 RESID 131 (I): N 123.000 123.000 126.192 -3.192 RESID 131 (I): CA 61.400 61.400 60.811 0.589 RESID 131 (I): H 8.400 8.400 8.743 -0.343 N HA C CA CB H RESID 5 (L): ----- ----- ----- 1.075 -1.479 ----- RESID 6 (A): 0.253 -1.260 ----- -1.060 0.327 0.207 RESID 7 (S): -1.663 -0.368 ----- 0.874 ----- -0.200 RESID 8 (R): 1.025 -0.128 ----- 0.068 -0.534 -0.208 RESID 9 (A): 0.576 0.058 ----- 0.677 1.579 -0.474 RESID 10 (L): 1.273 -1.157 ----- 0.172 -0.720 0.647 RESID 11 (Q): -1.035 -0.604 ----- 1.909 -0.189 -0.528 RESID 12 (K): -3.555 -0.500 ----- -0.555 0.576 -0.124 RESID 13 (A): -0.868 -0.001 ----- 0.189 1.109 0.667 RESID 14 (T): -5.163 -0.501 ----- 0.516 0.421 0.210 RESID 15 (V): -0.196 -0.416 ----- 1.484 -0.387 -0.993 RESID 16 (E): -2.400 0.175 ----- 0.019 -0.407 -1.137 RESID 17 (N): 1.072 -0.421 ----- 1.129 -0.342 0.061 RESID 18 (L): 1.493 -0.248 ----- 2.561 0.710 0.233 RESID 19 (E): -5.525 0.411 ----- 0.457 0.214 0.406 RESID 20 (S): -4.248 0.012 ----- -1.761 ----- -0.225 RESID 21 (Y): 0.246 0.438 ----- 2.259 -0.388 -0.522 RESID 22 (Q): 1.518 -0.058 ----- 1.553 0.287 0.344 RESID 23 (P): ----- -0.193 ----- ----- ----- ----- RESID 24 (L): -8.209 0.124 ----- 0.029 1.456 -0.940 RESID 25 (M): 0.928 0.263 ----- -3.061 -3.244 0.023 RESID 26 (E): -0.757 -0.159 ----- 1.034 0.882 0.433 RESID 27 (M): -2.527 0.008 ----- 0.761 1.728 0.376 RESID 28 (V): -4.064 0.110 ----- -1.355 2.018 -0.648 RESID 29 (N): -4.902 -0.157 ----- 2.023 -0.212 0.030 RESID 30 (Q): -10.498 0.028 ----- 1.183 2.551 -0.889 RESID 31 (V): -0.729 0.085 ----- 0.228 2.551 1.159 RESID 32 (T): -3.044 0.163 ----- -0.519 -2.014 -0.047 RESID 33 (E): ----- ----- ----- ----- ----- -0.842 RESID 35 (P): ----- -0.405 ----- ----- ----- ----- RESID 36 (G): -0.646 ----- ----- -1.165 ----- -0.316 RESID 37 (K): ----- -0.574 ----- 0.338 0.607 -0.520 RESID 38 (D): 0.271 -0.094 ----- 0.590 1.188 -0.059 RESID 39 (D): 1.052 -0.307 ----- 1.384 -1.997 -0.113 RESID 40 (P): ----- 0.214 ----- 0.353 -0.357 ----- RESID 41 (Y): 3.915 -0.117 ----- -1.913 -0.446 0.191 RESID 42 (P): ----- 0.564 ----- -0.101 3.045 ----- RESID 43 (Y): -3.614 0.264 ----- 0.035 0.669 -0.279 RESID 44 (V): -2.113 0.435 ----- 0.322 -0.428 0.014 RESID 45 (V): 4.703 -0.014 ----- 0.956 -0.117 1.269 RESID 46 (I): 2.308 -0.653 ----- 0.638 1.243 0.114 RESID 47 (G): 1.710 ----- ----- -0.537 ----- -0.147 RESID 48 (D): -0.592 -0.427 ----- 2.094 -2.038 -0.194 RESID 49 (Q): -5.941 0.388 ----- -0.720 2.327 -0.079 RESID 50 (S): -3.598 ----- ----- 0.268 0.510 0.386 RESID 53 (P): ----- -0.101 ----- ----- ----- ----- RESID 54 (F): 1.507 0.165 ----- -3.406 -0.609 0.667 RESID 56 (T): ----- 0.381 ----- ----- ----- ----- RESID 57 (K): 1.117 0.278 ----- 0.803 -1.513 0.349 RESID 58 (S): -3.361 0.373 ----- -4.136 -0.732 -0.252 RESID 63 (N): -0.487 0.643 ----- -0.199 -0.275 0.583 RESID 64 (I): -2.208 0.171 ----- 0.800 4.056 -0.082 RESID 65 (T): 2.381 0.685 ----- 1.191 -0.414 0.369 RESID 66 (M): 1.428 0.024 ----- 0.285 0.183 0.198 RESID 67 (D): 3.684 0.226 ----- 0.167 -1.784 -0.358 RESID 68 (F): 0.932 -0.513 ----- 2.010 1.379 0.432 RESID 69 (H): 1.261 0.718 ----- 0.573 3.791 0.147 RESID 70 (V): 0.570 0.247 ----- 0.161 1.611 1.406 RESID 71 (W): 2.646 -0.085 ----- 0.124 -2.154 -0.308 RESID 72 (G): ----- ----- ----- 0.834 ----- ----- RESID 73 (G): -1.169 ----- ----- 0.430 ----- 0.212 RESID 74 (T): 0.937 0.494 ----- -2.347 1.665 0.504 RESID 75 (T): -3.513 ----- ----- -0.953 ----- 0.178 RESID 76 (R): ----- ----- ----- 0.680 -0.618 ----- RESID 77 (A): 1.146 -0.157 ----- 0.709 0.540 0.083 RESID 78 (E): -0.692 -0.012 ----- 0.691 1.360 0.006 RESID 79 (A): -1.475 -0.285 ----- 0.383 0.491 -0.467 RESID 80 (Q): 2.897 -0.248 ----- 0.473 0.616 0.633 RESID 81 (D): 2.253 -0.036 ----- 1.042 -0.183 0.055 RESID 82 (I): 2.445 -0.211 ----- 1.675 1.033 0.287 RESID 83 (S): -1.294 0.477 ----- 1.520 ----- -0.113 RESID 84 (S): -0.061 0.158 ----- -3.603 ----- -0.219 RESID 85 (R): -1.088 -0.241 ----- 0.733 ----- -0.167 RESID 86 (V): 0.488 -0.232 ----- 0.333 -0.671 0.139 RESID 87 (L): -0.422 -0.345 ----- -0.134 0.888 -0.783 RESID 88 (E): -1.609 -0.249 ----- -0.090 0.917 -0.113 RESID 89 (A): 0.290 -0.586 ----- -0.349 1.444 0.170 RESID 90 (L): -3.177 -0.013 ----- -0.360 1.552 -0.811 RESID 91 (T): -5.537 0.061 ----- -0.349 2.035 -0.246 RESID 92 (Y): -0.397 -0.007 ----- 0.253 -1.282 -0.351 RESID 93 (K): -2.927 0.045 ----- 1.397 -0.334 -0.459 RESID 94 (P): ----- -0.138 ----- 1.205 -0.228 ----- RESID 95 (L): 3.056 0.037 ----- -0.652 2.208 -0.298 RESID 96 (M): -0.191 0.096 ----- 0.383 0.333 0.098 RESID 97 (F): -3.006 -0.564 ----- 2.660 1.900 -0.309 RESID 98 (E): -1.038 -0.330 ----- 1.580 0.898 -0.335 RESID 99 (G): 2.981 ----- ----- 0.840 ----- 0.115 RESID 100 (F): -3.474 0.141 ----- 2.420 2.925 0.931 RESID 101 (T): -4.950 0.124 ----- 1.335 1.951 0.274 RESID 102 (F): 0.856 0.881 ----- 0.333 1.573 0.673 RESID 103 (V): -2.199 0.143 ----- -0.183 1.742 0.139 RESID 104 (A): -1.186 -0.587 ----- 0.753 -2.101 0.478 RESID 105 (K): 3.765 -0.379 ----- 1.682 ----- -0.159 RESID 112 (V): ----- 0.114 ----- 1.251 0.045 ----- RESID 113 (I): 0.771 0.099 ----- 0.068 2.250 0.632 RESID 114 (T): -1.930 0.197 ----- -0.515 0.109 0.111 RESID 115 (D): -0.199 -0.199 ----- 1.119 -0.563 0.506 RESID 116 (T): ----- -0.194 ----- 0.279 0.309 ----- RESID 117 (D): 0.118 ----- ----- 0.624 -1.393 0.245 RESID 118 (G): -0.978 ----- ----- 0.734 ----- 0.623 RESID 119 (V): 1.441 -0.033 ----- 2.972 2.615 0.878 RESID 120 (T): 5.324 -0.409 ----- 3.088 -1.028 1.448 RESID 121 (K): 0.822 0.165 ----- -0.778 ----- 0.186 RESID 122 (H): -0.546 0.237 ----- -2.613 0.463 0.447 RESID 123 (G): 4.604 ----- ----- -0.087 ----- 1.639 RESID 124 (I): 1.210 0.100 ----- 1.859 2.503 0.352 RESID 125 (I): -4.158 0.419 ----- -0.069 1.666 -0.200 RESID 126 (K): -2.650 0.947 ----- -0.018 2.595 0.449 RESID 127 (V): 4.051 0.321 ----- 1.882 3.592 0.188 RESID 128 (R): 2.841 -0.295 ----- 1.964 -0.354 0.724 RESID 129 (F): 3.133 0.091 ----- 1.129 0.597 0.335 RESID 130 (T): -1.681 0.152 ----- -0.249 -1.226 -0.205 RESID 131 (I): -3.192 ----- ----- 0.589 ----- -0.343 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 99 Average Difference: 0.539 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 114 Average Difference: 0.008 +/- 0.412 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: 1.343 ppm Count: 108 Average Difference: -0.383 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 93 Average Difference: -0.514 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 101 Average Difference: -0.085 +/- 0.520 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.947 -0.707 RESID 3 (W): CB 29.900 29.900 31.416 -1.516 RESID 5 (L): CA 57.800 57.800 55.921 1.879 RESID 5 (L): CB 39.700 39.700 40.003 -0.303 RESID 6 (A): N 122.500 122.500 122.357 0.143 RESID 6 (A): HA 2.980 2.980 4.434 -1.454 RESID 6 (A): CA 54.700 54.700 55.573 -0.873 RESID 6 (A): CB 18.800 18.800 18.433 0.367 RESID 6 (A): H 8.150 8.150 8.088 0.062 RESID 7 (S): N 112.300 112.300 114.099 -1.799 RESID 7 (S): HA 3.660 3.660 4.159 -0.499 RESID 7 (S): CA 62.300 62.300 61.402 0.898 RESID 7 (S): H 7.910 7.910 7.845 0.065 RESID 8 (R): N 122.300 122.300 120.491 1.809 RESID 8 (R): HA 3.950 3.950 4.037 -0.087 RESID 8 (R): CA 58.600 58.600 58.246 0.354 RESID 8 (R): CB 29.800 29.800 30.393 -0.594 RESID 8 (R): H 7.390 7.390 7.810 -0.420 RESID 9 (A): N 121.500 121.500 123.430 -1.930 RESID 9 (A): HA 3.870 3.870 3.739 0.131 RESID 9 (A): CA 55.000 55.000 54.553 0.447 RESID 9 (A): CB 19.200 19.200 17.206 1.994 RESID 9 (A): H 7.720 7.720 8.371 -0.651 RESID 10 (L): N 119.000 119.000 119.143 -0.143 RESID 10 (L): HA 2.910 2.910 4.080 -1.170 RESID 10 (L): CA 57.600 57.600 57.629 -0.029 RESID 10 (L): CB 40.000 40.000 39.749 0.251 RESID 10 (L): H 7.940 7.940 7.565 0.375 RESID 11 (Q): N 119.300 119.300 120.022 -0.722 RESID 11 (Q): HA 3.350 3.350 3.893 -0.543 RESID 11 (Q): CA 60.700 60.700 58.895 1.805 RESID 11 (Q): CB 28.000 28.000 28.063 -0.063 RESID 11 (Q): H 7.390 7.390 8.222 -0.832 RESID 12 (K): N 116.200 116.200 120.302 -4.102 RESID 12 (K): HA 3.620 3.620 4.089 -0.469 RESID 12 (K): CA 58.300 58.300 59.188 -0.888 RESID 12 (K): CB 31.800 31.800 31.981 -0.181 RESID 12 (K): H 7.470 7.470 7.406 0.064 RESID 13 (A): N 121.700 121.700 122.407 -0.707 RESID 13 (A): HA 4.170 4.170 4.294 -0.124 RESID 13 (A): CA 55.400 55.400 55.063 0.337 RESID 13 (A): CB 19.600 19.600 18.428 1.172 RESID 13 (A): H 8.560 8.560 7.994 0.566 RESID 14 (T): N 108.700 108.700 116.242 -7.542 RESID 14 (T): HA 3.650 3.650 4.175 -0.525 RESID 14 (T): CA 66.500 66.500 66.755 -0.255 RESID 14 (T): CB 69.300 69.300 68.826 0.475 RESID 14 (T): H 8.210 8.210 8.041 0.169 RESID 15 (V): N 122.600 122.600 121.765 0.835 RESID 15 (V): HA 3.400 3.400 3.869 -0.469 RESID 15 (V): CA 68.400 68.400 66.514 1.886 RESID 15 (V): CB 31.500 31.500 31.968 -0.468 RESID 15 (V): H 7.570 7.570 8.486 -0.916 RESID 16 (E): N 117.400 117.400 120.215 -2.815 RESID 16 (E): HA 4.170 4.170 3.993 0.177 RESID 16 (E): CA 59.700 59.700 59.824 -0.124 RESID 16 (E): CB 29.200 29.200 29.577 -0.377 RESID 16 (E): H 7.560 7.560 8.173 -0.613 RESID 17 (N): N 120.900 120.900 119.300 1.600 RESID 17 (N): HA 4.230 4.230 4.634 -0.404 RESID 17 (N): CA 57.200 57.200 55.938 1.262 RESID 17 (N): CB 37.900 37.900 38.023 -0.123 RESID 17 (N): H 8.150 8.150 8.182 -0.032 RESID 18 (L): N 119.500 119.500 119.811 -0.311 RESID 18 (L): HA 3.920 3.920 4.131 -0.211 RESID 18 (L): CA 60.100 60.100 58.046 2.054 RESID 18 (L): CB 42.600 42.600 41.869 0.731 RESID 18 (L): H 8.500 8.500 8.220 0.280 RESID 19 (E): N 112.100 112.100 114.327 -2.227 RESID 19 (E): HA 4.600 4.600 4.232 0.368 RESID 19 (E): CA 58.700 58.700 57.761 0.939 RESID 19 (E): CB 30.200 30.200 29.968 0.232 RESID 19 (E): H 8.450 8.450 8.043 0.407 RESID 20 (S): N 110.300 110.300 114.968 -4.668 RESID 20 (S): HA 4.490 4.490 4.538 -0.048 RESID 20 (S): CA 58.600 58.600 60.219 -1.619 RESID 20 (S): H 7.570 7.570 7.824 -0.254 RESID 21 (Y): N 125.300 125.300 125.090 0.210 RESID 21 (Y): HA 4.580 4.580 4.093 0.487 RESID 21 (Y): CA 57.700 57.700 55.770 1.930 RESID 21 (Y): CB 37.400 37.400 37.930 -0.530 RESID 21 (Y): H 7.560 7.560 8.124 -0.564 RESID 22 (Q): N 130.000 130.000 128.491 1.509 RESID 22 (Q): HA 3.850 3.850 3.852 -0.002 RESID 22 (Q): CA 60.800 60.800 59.771 1.029 RESID 22 (Q): CB 26.300 26.300 25.916 0.384 RESID 22 (Q): H 8.710 8.710 8.446 0.264 RESID 23 (P): HA 4.010 4.010 4.137 -0.127 RESID 24 (L): N 112.400 112.400 119.608 -7.208 RESID 24 (L): HA 4.210 4.210 4.031 0.179 RESID 24 (L): CA 57.300 57.300 57.603 -0.303 RESID 24 (L): CB 43.100 43.100 42.170 0.929 RESID 24 (L): H 6.720 6.720 7.547 -0.827 RESID 25 (M): N 116.900 116.900 115.837 1.063 RESID 25 (M): HA 4.510 4.510 4.292 0.218 RESID 25 (M): CA 55.900 55.900 56.941 -1.041 RESID 25 (M): CB 29.100 29.100 31.821 -2.721 RESID 25 (M): H 7.620 7.620 7.547 0.073 RESID 26 (E): N 116.100 116.100 116.921 -0.821 RESID 26 (E): HA 4.140 4.140 4.193 -0.053 RESID 26 (E): CA 58.400 58.400 57.946 0.454 RESID 26 (E): CB 30.300 30.300 29.535 0.764 RESID 26 (E): H 8.060 8.060 7.653 0.407 RESID 27 (M): N 115.100 115.100 118.162 -3.062 RESID 27 (M): HA 4.450 4.450 4.528 -0.078 RESID 27 (M): CA 57.000 57.000 56.158 0.842 RESID 27 (M): CB 36.500 36.500 34.082 2.418 RESID 27 (M): H 7.920 7.920 7.467 0.453 RESID 28 (V): N 107.100 107.100 112.903 -5.803 RESID 28 (V): HA 4.710 4.710 4.523 0.187 RESID 28 (V): CA 58.600 58.600 59.421 -0.821 RESID 28 (V): CB 36.500 36.500 33.848 2.652 RESID 28 (V): H 7.180 7.180 7.936 -0.756 RESID 29 (N): N 115.300 115.300 121.101 -5.801 RESID 29 (N): HA 4.700 4.700 4.764 -0.064 RESID 29 (N): CA 55.800 55.800 54.204 1.596 RESID 29 (N): CB 40.400 40.400 40.007 0.393 RESID 29 (N): H 8.670 8.670 8.948 -0.278 RESID 30 (Q): N 108.900 108.900 121.407 -12.507 RESID 30 (Q): HA 4.620 4.620 4.504 0.116 RESID 30 (Q): CA 55.600 55.600 54.661 0.939 RESID 30 (Q): CB 30.400 30.400 28.432 1.968 RESID 30 (Q): H 7.190 7.190 8.419 -1.229 RESID 31 (V): N 122.000 122.000 121.266 0.734 RESID 31 (V): HA 4.910 4.910 4.519 0.391 RESID 31 (V): CA 62.600 62.600 62.672 -0.072 RESID 31 (V): CB 33.800 33.800 30.874 2.926 RESID 31 (V): H 8.860 8.860 7.703 1.157 RESID 32 (T): N 119.200 119.200 121.995 -2.795 RESID 32 (T): HA 4.900 4.900 4.783 0.117 RESID 32 (T): CA 59.100 59.100 59.890 -0.790 RESID 32 (T): CB 70.100 70.100 70.043 0.057 RESID 32 (T): H 8.910 8.910 8.474 0.436 RESID 33 (E): H 8.200 8.200 8.736 -0.536 RESID 35 (P): HA 4.120 4.120 4.544 -0.424 RESID 36 (G): N 111.100 111.100 110.405 0.695 RESID 36 (G): CA 44.700 44.700 46.124 -1.424 RESID 36 (G): H 8.570 8.570 8.742 -0.172 RESID 37 (K): HA 3.820 3.820 4.249 -0.429 RESID 37 (K): CA 58.800 58.800 58.363 0.437 RESID 37 (K): CB 32.600 32.600 31.787 0.813 RESID 37 (K): H 7.070 7.070 8.522 -1.452 RESID 38 (D): N 116.100 116.100 117.177 -1.077 RESID 38 (D): HA 4.570 4.570 4.653 -0.083 RESID 38 (D): CA 53.500 53.500 52.691 0.808 RESID 38 (D): CB 40.800 40.800 39.915 0.885 RESID 38 (D): H 8.250 8.250 8.288 -0.038 RESID 39 (D): N 123.300 123.300 122.505 0.795 RESID 39 (D): HA 4.450 4.450 4.753 -0.303 RESID 39 (D): CA 53.500 53.500 52.664 0.836 RESID 39 (D): CB 39.300 39.300 41.062 -1.762 RESID 39 (D): H 7.070 7.070 7.155 -0.085 RESID 40 (P): HA 4.300 4.300 4.546 -0.246 RESID 40 (P): CA 62.500 62.500 63.300 -0.800 RESID 40 (P): CB 32.100 32.100 32.183 -0.083 RESID 41 (Y): N 122.700 122.700 123.460 -0.760 RESID 41 (Y): HA 4.600 4.600 4.896 -0.296 RESID 41 (Y): CA 55.100 55.100 56.534 -1.434 RESID 41 (Y): CB 37.500 37.500 38.788 -1.288 RESID 41 (Y): H 8.200 8.200 8.670 -0.470 RESID 42 (P): HA 5.600 5.600 5.072 0.528 RESID 42 (P): CA 62.500 62.500 62.177 0.323 RESID 42 (P): CB 36.100 36.100 33.144 2.956 RESID 43 (Y): N 113.000 113.000 115.923 -2.923 RESID 43 (Y): HA 5.160 5.160 4.815 0.345 RESID 43 (Y): CA 57.700 57.700 57.548 0.152 RESID 43 (Y): CB 40.900 40.900 39.427 1.473 RESID 43 (Y): H 8.640 8.640 8.208 0.432 RESID 44 (V): N 118.300 118.300 120.192 -1.892 RESID 44 (V): HA 5.500 5.500 4.758 0.742 RESID 44 (V): CA 60.800 60.800 59.127 1.673 RESID 44 (V): CB 35.300 35.300 35.111 0.189 RESID 44 (V): H 8.210 8.210 8.257 -0.047 RESID 45 (V): N 127.100 127.100 122.036 5.064 RESID 45 (V): HA 5.510 5.510 5.481 0.029 RESID 45 (V): CA 59.700 59.700 58.545 1.155 RESID 45 (V): CB 35.300 35.300 35.853 -0.553 RESID 45 (V): H 9.960 9.960 8.411 1.549 RESID 46 (I): N 126.500 126.500 122.020 4.480 RESID 46 (I): HA 3.990 3.990 4.705 -0.715 RESID 46 (I): CA 60.900 60.900 59.528 1.372 RESID 46 (I): CB 38.200 38.200 36.873 1.327 RESID 46 (I): H 8.160 8.160 7.958 0.202 RESID 47 (G): N 116.200 116.200 113.257 2.943 RESID 47 (G): CA 44.900 44.900 44.791 0.109 RESID 47 (G): H 8.100 8.100 8.461 -0.361 RESID 48 (D): N 118.000 118.000 118.742 -0.742 RESID 48 (D): HA 4.490 4.490 5.118 -0.628 RESID 48 (D): CA 54.900 54.900 52.703 2.197 RESID 48 (D): CB 42.500 42.500 44.441 -1.941 RESID 48 (D): H 8.150 8.150 8.384 -0.234 RESID 49 (Q): N 118.000 118.000 124.211 -6.211 RESID 49 (Q): HA 4.910 4.910 4.534 0.376 RESID 49 (Q): CA 55.000 55.000 57.205 -2.205 RESID 49 (Q): CB 31.100 31.100 29.451 1.649 RESID 49 (Q): H 8.400 8.400 8.607 -0.207 RESID 50 (S): N 115.900 115.900 120.306 -4.406 RESID 50 (S): CA 58.200 58.200 60.536 -2.337 RESID 50 (S): CB 64.700 64.700 62.613 2.087 RESID 50 (S): H 8.770 8.770 9.136 -0.366 RESID 53 (P): HA 4.300 4.300 4.504 -0.204 RESID 54 (F): N 126.200 126.200 122.113 4.087 RESID 54 (F): HA 4.860 4.860 4.607 0.253 RESID 54 (F): CA 53.100 53.100 57.632 -4.532 RESID 54 (F): CB 40.400 40.400 41.346 -0.946 RESID 54 (F): H 8.620 8.620 8.189 0.431 RESID 56 (T): HA 4.910 4.910 4.431 0.479 RESID 57 (K): N 123.900 123.900 124.339 -0.439 RESID 57 (K): HA 4.670 4.670 3.975 0.695 RESID 57 (K): CA 56.900 56.900 56.356 0.544 RESID 57 (K): CB 31.400 31.400 33.490 -2.090 RESID 57 (K): H 8.760 8.760 8.426 0.334 RESID 58 (S): N 113.900 113.900 119.638 -5.738 RESID 58 (S): HA 4.690 4.690 4.416 0.274 RESID 58 (S): CA 55.000 55.000 58.468 -3.468 RESID 58 (S): CB 63.000 63.000 62.887 0.113 RESID 58 (S): H 8.400 8.400 8.677 -0.277 RESID 63 (N): N 117.100 117.100 115.942 1.158 RESID 63 (N): HA 5.660 5.660 5.563 0.097 RESID 63 (N): CA 53.100 53.100 51.982 1.118 RESID 63 (N): CB 41.400 41.400 41.942 -0.542 RESID 63 (N): H 8.260 8.260 7.790 0.470 RESID 64 (I): N 120.300 120.300 121.893 -1.593 RESID 64 (I): HA 4.620 4.620 4.471 0.149 RESID 64 (I): CA 61.300 61.300 60.406 0.895 RESID 64 (I): CB 43.200 43.200 40.627 2.573 RESID 64 (I): H 8.910 8.910 9.215 -0.305 RESID 65 (T): N 124.100 124.100 118.646 5.454 RESID 65 (T): HA 5.490 5.490 4.710 0.780 RESID 65 (T): CA 61.900 61.900 60.943 0.957 RESID 65 (T): CB 70.200 70.200 69.952 0.248 RESID 65 (T): H 8.940 8.940 8.361 0.579 RESID 66 (M): N 126.700 126.700 126.442 0.258 RESID 66 (M): HA 5.050 5.050 4.729 0.321 RESID 66 (M): CA 55.100 55.100 54.934 0.165 RESID 66 (M): CB 38.100 38.100 36.875 1.225 RESID 66 (M): H 9.200 9.200 9.032 0.168 RESID 67 (D): N 123.500 123.500 123.567 -0.067 RESID 67 (D): HA 5.410 5.410 5.477 -0.067 RESID 67 (D): CA 53.000 53.000 52.827 0.173 RESID 67 (D): CB 43.500 43.500 45.634 -2.134 RESID 67 (D): H 7.720 7.720 8.488 -0.768 RESID 68 (F): N 116.900 116.900 116.727 0.173 RESID 68 (F): HA 4.830 4.830 5.286 -0.456 RESID 68 (F): CA 57.000 57.000 55.143 1.857 RESID 68 (F): CB 43.000 43.000 41.311 1.689 RESID 68 (F): H 9.130 9.130 8.772 0.358 RESID 69 (H): N 120.400 120.400 120.687 -0.287 RESID 69 (H): HA 5.430 5.430 4.812 0.618 RESID 69 (H): CA 55.200 55.200 54.990 0.210 RESID 69 (H): CB 35.100 35.100 32.056 3.044 RESID 69 (H): H 9.350 9.350 9.295 0.055 RESID 70 (V): N 124.900 124.900 123.437 1.463 RESID 70 (V): HA 4.440 4.440 3.882 0.558 RESID 70 (V): CA 62.000 62.000 59.695 2.305 RESID 70 (V): CB 34.300 34.300 34.786 -0.486 RESID 70 (V): H 9.610 9.610 8.101 1.509 RESID 71 (W): N 129.500 129.500 127.714 1.786 RESID 71 (W): HA 4.940 4.940 4.692 0.248 RESID 71 (W): CA 55.800 55.800 55.123 0.676 RESID 71 (W): CB 31.000 31.000 31.944 -0.944 RESID 71 (W): H 8.790 8.790 8.545 0.245 RESID 72 (G): CA 44.400 44.400 44.272 0.128 RESID 73 (G): N 105.500 105.500 111.799 -6.299 RESID 73 (G): CA 44.800 44.800 45.300 -0.500 RESID 73 (G): H 8.710 8.710 9.129 -0.419 RESID 74 (T): N 114.200 114.200 114.738 -0.538 RESID 74 (T): HA 4.460 4.460 4.453 0.007 RESID 74 (T): CA 62.700 62.700 62.160 0.540 RESID 74 (T): CB 70.000 70.000 69.793 0.207 RESID 74 (T): H 9.010 9.010 7.870 1.140 RESID 75 (T): N 110.800 110.800 115.248 -4.448 RESID 75 (T): CA 59.100 59.100 60.592 -1.492 RESID 75 (T): H 7.960 7.960 8.091 -0.131 RESID 76 (R): CA 60.300 60.300 59.970 0.330 RESID 76 (R): CB 29.600 29.600 30.181 -0.581 RESID 77 (A): N 120.500 120.500 120.445 0.055 RESID 77 (A): HA 4.020 4.020 4.386 -0.366 RESID 77 (A): CA 55.400 55.400 54.382 1.018 RESID 77 (A): CB 18.700 18.700 18.478 0.222 RESID 77 (A): H 8.290 8.290 8.251 0.039 RESID 78 (E): N 118.800 118.800 118.762 0.038 RESID 78 (E): HA 4.040 4.040 4.021 0.019 RESID 78 (E): CA 59.700 59.700 58.743 0.957 RESID 78 (E): CB 30.500 30.500 29.144 1.356 RESID 78 (E): H 7.930 7.930 7.860 0.070 RESID 79 (A): N 119.700 119.700 122.446 -2.746 RESID 79 (A): HA 3.880 3.880 3.965 -0.085 RESID 79 (A): CA 55.500 55.500 55.426 0.074 RESID 79 (A): CB 18.400 18.400 18.285 0.115 RESID 79 (A): H 7.470 7.470 7.710 -0.240 RESID 80 (Q): N 120.700 120.700 118.435 2.265 RESID 80 (Q): HA 3.830 3.830 3.940 -0.110 RESID 80 (Q): CA 59.200 59.200 58.991 0.209 RESID 80 (Q): CB 28.700 28.700 28.603 0.097 RESID 80 (Q): H 8.690 8.690 7.943 0.747 RESID 81 (D): N 123.100 123.100 121.051 2.049 RESID 81 (D): HA 4.370 4.370 4.330 0.040 RESID 81 (D): CA 58.500 58.500 57.684 0.815 RESID 81 (D): CB 40.300 40.300 40.934 -0.634 RESID 81 (D): H 8.480 8.480 7.889 0.591 RESID 82 (I): N 119.300 119.300 116.784 2.516 RESID 82 (I): HA 3.540 3.540 3.678 -0.138 RESID 82 (I): CA 66.700 66.700 65.004 1.696 RESID 82 (I): CB 38.500 38.500 37.547 0.953 RESID 82 (I): H 8.340 8.340 8.210 0.130 RESID 83 (S): N 114.800 114.800 116.860 -2.060 RESID 83 (S): HA 4.560 4.560 4.043 0.517 RESID 83 (S): CA 63.500 63.500 62.455 1.045 RESID 83 (S): H 7.880 7.880 8.331 -0.451 RESID 84 (S): N 117.400 117.400 117.293 0.107 RESID 84 (S): HA 4.400 4.400 4.271 0.129 RESID 84 (S): CA 58.100 58.100 60.117 -2.017 RESID 84 (S): H 8.320 8.320 8.368 -0.048 RESID 85 (R): N 121.100 121.100 122.927 -1.827 RESID 85 (R): HA 4.090 4.090 4.183 -0.093 RESID 85 (R): CA 58.700 58.700 58.829 -0.129 RESID 85 (R): H 7.780 7.780 8.245 -0.465 RESID 86 (V): N 121.200 121.200 120.125 1.075 RESID 86 (V): HA 3.360 3.360 3.513 -0.153 RESID 86 (V): CA 67.500 67.500 66.366 1.134 RESID 86 (V): CB 31.000 31.000 31.158 -0.158 RESID 86 (V): H 8.190 8.190 7.980 0.210 RESID 87 (L): N 117.500 117.500 120.360 -2.860 RESID 87 (L): HA 3.690 3.690 3.870 -0.180 RESID 87 (L): CA 58.300 58.300 58.550 -0.250 RESID 87 (L): CB 41.300 41.300 41.255 0.045 RESID 87 (L): H 7.330 7.330 7.845 -0.515 RESID 88 (E): N 118.500 118.500 119.175 -0.675 RESID 88 (E): HA 3.620 3.620 3.905 -0.285 RESID 88 (E): CA 59.100 59.100 59.031 0.069 RESID 88 (E): CB 30.600 30.600 29.655 0.945 RESID 88 (E): H 7.810 7.810 8.276 -0.466 RESID 89 (A): N 121.800 121.800 121.433 0.367 RESID 89 (A): HA 3.060 3.060 3.451 -0.391 RESID 89 (A): CA 54.400 54.400 54.787 -0.387 RESID 89 (A): CB 20.200 20.200 18.780 1.420 RESID 89 (A): H 7.820 7.820 7.695 0.125 RESID 90 (L): N 113.600 113.600 117.901 -4.301 RESID 90 (L): HA 4.020 4.020 4.025 -0.005 RESID 90 (L): CA 57.200 57.200 57.943 -0.743 RESID 90 (L): CB 43.700 43.700 41.403 2.297 RESID 90 (L): H 7.570 7.570 8.345 -0.775 RESID 91 (T): N 102.400 102.400 109.716 -7.316 RESID 91 (T): HA 4.510 4.510 4.414 0.096 RESID 91 (T): CA 61.500 61.500 62.590 -1.090 RESID 91 (T): CB 71.300 71.300 68.855 2.445 RESID 91 (T): H 7.280 7.280 7.600 -0.320 RESID 92 (Y): N 123.600 123.600 124.079 -0.479 RESID 92 (Y): HA 4.330 4.330 4.315 0.015 RESID 92 (Y): CA 59.700 59.700 59.566 0.134 RESID 92 (Y): CB 37.600 37.600 39.054 -1.454 RESID 92 (Y): H 7.900 7.900 7.623 0.277 RESID 93 (K): N 117.500 117.500 119.057 -1.557 RESID 93 (K): HA 4.550 4.550 4.532 0.019 RESID 93 (K): CA 53.700 53.700 52.578 1.122 RESID 93 (K): CB 33.500 33.500 33.614 -0.114 RESID 93 (K): H 7.000 7.000 7.390 -0.390 RESID 94 (P): HA 4.370 4.370 4.539 -0.169 RESID 94 (P): CA 63.600 63.600 61.999 1.601 RESID 94 (P): CB 32.700 32.700 33.092 -0.392 RESID 95 (L): N 125.400 125.400 118.542 6.858 RESID 95 (L): HA 4.620 4.620 4.748 -0.128 RESID 95 (L): CA 53.800 53.800 53.729 0.071 RESID 95 (L): CB 43.600 43.600 40.547 3.054 RESID 95 (L): H 8.380 8.380 8.512 -0.132 RESID 96 (M): N 123.100 123.100 123.798 -0.698 RESID 96 (M): HA 5.480 5.480 5.192 0.288 RESID 96 (M): CA 55.200 55.200 55.166 0.034 RESID 96 (M): CB 37.200 37.200 36.103 1.097 RESID 96 (M): H 8.480 8.480 8.340 0.140 RESID 97 (F): N 122.900 122.900 126.411 -3.511 RESID 97 (F): HA 4.390 4.390 4.889 -0.499 RESID 97 (F): CA 60.300 60.300 57.897 2.403 RESID 97 (F): CB 43.100 43.100 41.806 1.294 RESID 97 (F): H 8.640 8.640 8.859 -0.219 RESID 98 (E): N 125.300 125.300 125.240 0.060 RESID 98 (E): HA 3.430 3.430 3.733 -0.303 RESID 98 (E): CA 58.200 58.200 56.721 1.479 RESID 98 (E): CB 28.400 28.400 28.088 0.312 RESID 98 (E): H 8.640 8.640 8.688 -0.048 RESID 99 (G): N 107.100 107.100 104.818 2.282 RESID 99 (G): CA 45.700 45.700 45.035 0.665 RESID 99 (G): H 8.250 8.250 8.133 0.117 RESID 100 (F): N 120.200 120.200 121.222 -1.022 RESID 100 (F): HA 4.730 4.730 4.602 0.128 RESID 100 (F): CA 57.900 57.900 57.208 0.692 RESID 100 (F): CB 43.000 43.000 40.879 2.121 RESID 100 (F): H 8.310 8.310 7.467 0.843 RESID 101 (T): N 116.100 116.100 119.790 -3.690 RESID 101 (T): HA 4.970 4.970 4.645 0.325 RESID 101 (T): CA 61.900 61.900 60.283 1.617 RESID 101 (T): CB 71.400 71.400 70.803 0.597 RESID 101 (T): H 8.250 8.250 8.007 0.243 RESID 102 (F): N 123.200 123.200 122.010 1.190 RESID 102 (F): HA 5.610 5.610 4.885 0.725 RESID 102 (F): CA 55.600 55.600 56.520 -0.920 RESID 102 (F): CB 42.600 42.600 41.791 0.809 RESID 102 (F): H 8.840 8.840 8.771 0.069 RESID 103 (V): N 120.000 120.000 121.761 -1.761 RESID 103 (V): HA 4.500 4.500 4.364 0.136 RESID 103 (V): CA 61.200 61.200 61.157 0.043 RESID 103 (V): CB 35.200 35.200 33.288 1.912 RESID 103 (V): H 8.460 8.460 9.396 -0.936 RESID 104 (A): N 130.400 130.400 131.588 -1.188 RESID 104 (A): HA 3.840 3.840 4.802 -0.962 RESID 104 (A): CA 52.400 52.400 51.381 1.019 RESID 104 (A): CB 17.800 17.800 19.822 -2.022 RESID 104 (A): H 9.210 9.210 8.657 0.553 RESID 105 (K): N 127.100 127.100 124.336 2.764 RESID 105 (K): HA 4.230 4.230 4.544 -0.314 RESID 105 (K): CA 56.200 56.200 55.319 0.881 RESID 105 (K): H 8.670 8.670 8.861 -0.191 RESID 112 (V): HA 4.500 4.500 4.234 0.266 RESID 112 (V): CA 62.200 62.200 62.230 -0.030 RESID 112 (V): CB 33.500 33.500 31.959 1.541 RESID 113 (I): N 125.200 125.200 126.467 -1.267 RESID 113 (I): HA 4.520 4.520 4.411 0.109 RESID 113 (I): CA 59.900 59.900 59.613 0.287 RESID 113 (I): CB 41.700 41.700 41.327 0.373 RESID 113 (I): H 8.760 8.760 8.124 0.636 RESID 114 (T): N 119.000 119.000 119.948 -0.948 RESID 114 (T): HA 4.560 4.560 4.426 0.134 RESID 114 (T): CA 62.300 62.300 61.948 0.352 RESID 114 (T): CB 69.400 69.400 69.271 0.129 RESID 114 (T): H 8.380 8.380 8.305 0.075 RESID 115 (D): N 126.200 126.200 127.354 -1.154 RESID 115 (D): HA 4.650 4.650 4.777 -0.127 RESID 115 (D): CA 54.500 54.500 54.160 0.340 RESID 115 (D): CB 43.300 43.300 42.064 1.236 RESID 115 (D): H 8.920 8.920 8.604 0.316 RESID 116 (T): HA 3.990 3.990 4.188 -0.198 RESID 116 (T): CA 64.800 64.800 64.248 0.552 RESID 116 (T): CB 69.200 69.200 69.251 -0.051 RESID 117 (D): N 120.500 120.500 119.728 0.772 RESID 117 (D): CA 54.800 54.800 54.208 0.592 RESID 117 (D): CB 39.700 39.700 40.792 -1.092 RESID 117 (D): H 8.360 8.360 8.140 0.220 RESID 118 (G): N 108.600 108.600 107.821 0.779 RESID 118 (G): CA 45.800 45.800 45.372 0.428 RESID 118 (G): H 8.310 8.310 7.718 0.592 RESID 119 (V): N 118.600 118.600 119.137 -0.537 RESID 119 (V): HA 4.200 4.200 4.139 0.061 RESID 119 (V): CA 63.200 63.200 61.656 1.544 RESID 119 (V): CB 36.000 36.000 32.256 3.744 RESID 119 (V): H 8.500 8.500 7.556 0.944 RESID 120 (T): N 123.300 123.300 119.384 3.916 RESID 120 (T): HA 4.030 4.030 4.234 -0.204 RESID 120 (T): CA 64.800 64.800 63.922 0.878 RESID 120 (T): CB 68.400 68.400 69.774 -1.374 RESID 120 (T): H 9.700 9.700 8.336 1.364 RESID 121 (K): N 125.500 125.500 125.033 0.467 RESID 121 (K): HA 4.550 4.550 4.714 -0.164 RESID 121 (K): CA 54.300 54.300 55.815 -1.515 RESID 121 (K): H 8.650 8.650 8.302 0.348 RESID 122 (H): N 121.400 121.400 122.639 -1.239 RESID 122 (H): HA 5.080 5.080 5.101 -0.021 RESID 122 (H): CA 51.600 51.600 55.250 -3.650 RESID 122 (H): CB 31.600 31.600 32.014 -0.414 RESID 122 (H): H 8.580 8.580 8.596 -0.016 RESID 123 (G): N 114.000 114.000 110.759 3.241 RESID 123 (G): CA 44.200 44.200 44.018 0.182 RESID 123 (G): H 10.010 10.010 8.822 1.188 RESID 124 (I): N 124.000 124.000 123.933 0.067 RESID 124 (I): HA 4.480 4.480 4.534 -0.054 RESID 124 (I): CA 60.700 60.700 59.728 0.972 RESID 124 (I): CB 41.100 41.100 40.448 0.652 RESID 124 (I): H 8.740 8.740 7.868 0.872 RESID 125 (I): N 126.200 126.200 130.777 -4.577 RESID 125 (I): HA 4.780 4.780 4.424 0.356 RESID 125 (I): CA 60.100 60.100 60.110 -0.010 RESID 125 (I): CB 41.800 41.800 39.395 2.405 RESID 125 (I): H 8.640 8.640 8.608 0.032 RESID 126 (K): N 126.300 126.300 128.484 -2.184 RESID 126 (K): HA 5.410 5.410 4.905 0.505 RESID 126 (K): CA 55.600 55.600 54.737 0.862 RESID 126 (K): CB 36.100 36.100 35.026 1.074 RESID 126 (K): H 8.990 8.990 8.590 0.400 RESID 127 (V): N 126.300 126.300 124.390 1.910 RESID 127 (V): HA 4.560 4.560 4.296 0.264 RESID 127 (V): CA 61.100 61.100 60.243 0.857 RESID 127 (V): CB 36.000 36.000 34.715 1.284 RESID 127 (V): H 8.880 8.880 8.904 -0.024 RESID 128 (R): N 126.600 126.600 124.417 2.183 RESID 128 (R): HA 4.960 4.960 5.235 -0.275 RESID 128 (R): CA 55.600 55.600 54.056 1.544 RESID 128 (R): CB 32.600 32.600 33.806 -1.206 RESID 128 (R): H 8.720 8.720 8.313 0.407 RESID 129 (F): N 125.700 125.700 123.785 1.915 RESID 129 (F): HA 5.610 5.610 5.480 0.130 RESID 129 (F): CA 56.600 56.600 55.691 0.909 RESID 129 (F): CB 42.400 42.400 42.484 -0.084 RESID 129 (F): H 9.720 9.720 9.327 0.393 RESID 130 (T): N 114.700 114.700 118.591 -3.891 RESID 130 (T): HA 5.070 5.070 5.249 -0.179 RESID 130 (T): CA 61.800 61.800 61.747 0.053 RESID 130 (T): CB 71.100 71.100 71.603 -0.503 RESID 130 (T): H 9.100 9.100 9.410 -0.310 RESID 131 (I): N 123.000 123.000 122.470 0.530 RESID 131 (I): CA 61.400 61.400 60.408 0.992 RESID 131 (I): H 8.400 8.400 8.587 -0.187 N HA C CA CB H RESID 5 (L): ----- ----- ----- 1.879 -0.303 ----- RESID 6 (A): 0.143 -1.454 ----- -0.873 0.367 0.062 RESID 7 (S): -1.799 -0.499 ----- 0.898 ----- 0.065 RESID 8 (R): 1.809 -0.087 ----- 0.354 -0.594 -0.420 RESID 9 (A): -1.930 0.131 ----- 0.447 1.994 -0.651 RESID 10 (L): -0.143 -1.170 ----- -0.029 0.251 0.375 RESID 11 (Q): -0.722 -0.543 ----- 1.805 -0.063 -0.832 RESID 12 (K): -4.102 -0.469 ----- -0.888 -0.181 0.064 RESID 13 (A): -0.707 -0.124 ----- 0.337 1.172 0.566 RESID 14 (T): -7.542 -0.525 ----- -0.255 0.475 0.169 RESID 15 (V): 0.835 -0.469 ----- 1.886 -0.468 -0.916 RESID 16 (E): -2.815 0.177 ----- -0.124 -0.377 -0.613 RESID 17 (N): 1.600 -0.404 ----- 1.262 -0.123 -0.032 RESID 18 (L): -0.311 -0.211 ----- 2.054 0.731 0.280 RESID 19 (E): -2.227 0.368 ----- 0.939 0.232 0.407 RESID 20 (S): -4.668 -0.048 ----- -1.619 ----- -0.254 RESID 21 (Y): 0.210 0.487 ----- 1.930 -0.530 -0.564 RESID 22 (Q): 1.509 -0.002 ----- 1.029 0.384 0.264 RESID 23 (P): ----- -0.127 ----- ----- ----- ----- RESID 24 (L): -7.208 0.179 ----- -0.303 0.929 -0.827 RESID 25 (M): 1.063 0.218 ----- -1.041 -2.721 0.073 RESID 26 (E): -0.821 -0.053 ----- 0.454 0.764 0.407 RESID 27 (M): -3.062 -0.078 ----- 0.842 2.418 0.453 RESID 28 (V): -5.803 0.187 ----- -0.821 2.652 -0.756 RESID 29 (N): -5.801 -0.064 ----- 1.596 0.393 -0.278 RESID 30 (Q): -12.507 0.116 ----- 0.939 1.968 -1.229 RESID 31 (V): 0.734 0.391 ----- -0.072 2.926 1.157 RESID 32 (T): -2.795 0.117 ----- -0.790 0.057 0.436 RESID 33 (E): ----- ----- ----- ----- ----- -0.536 RESID 35 (P): ----- -0.424 ----- ----- ----- ----- RESID 36 (G): 0.695 ----- ----- -1.424 ----- -0.172 RESID 37 (K): ----- -0.429 ----- 0.437 0.813 -1.452 RESID 38 (D): -1.077 -0.083 ----- 0.808 0.885 -0.038 RESID 39 (D): 0.795 -0.303 ----- 0.836 -1.762 -0.085 RESID 40 (P): ----- -0.246 ----- -0.800 -0.083 ----- RESID 41 (Y): -0.760 -0.296 ----- -1.434 -1.288 -0.470 RESID 42 (P): ----- 0.528 ----- 0.323 2.956 ----- RESID 43 (Y): -2.923 0.345 ----- 0.152 1.473 0.432 RESID 44 (V): -1.892 0.742 ----- 1.673 0.189 -0.047 RESID 45 (V): 5.064 0.029 ----- 1.155 -0.553 1.549 RESID 46 (I): 4.480 -0.715 ----- 1.372 1.327 0.202 RESID 47 (G): 2.943 ----- ----- 0.109 ----- -0.361 RESID 48 (D): -0.742 -0.628 ----- 2.197 -1.941 -0.234 RESID 49 (Q): -6.211 0.376 ----- -2.205 1.649 -0.207 RESID 50 (S): -4.406 ----- ----- -2.337 2.087 -0.366 RESID 53 (P): ----- -0.204 ----- ----- ----- ----- RESID 54 (F): 4.087 0.253 ----- -4.532 -0.946 0.431 RESID 56 (T): ----- 0.479 ----- ----- ----- ----- RESID 57 (K): -0.439 0.695 ----- 0.544 -2.090 0.334 RESID 58 (S): -5.738 0.274 ----- -3.468 0.113 -0.277 RESID 63 (N): 1.158 0.097 ----- 1.118 -0.542 0.470 RESID 64 (I): -1.593 0.149 ----- 0.895 2.573 -0.305 RESID 65 (T): 5.454 0.780 ----- 0.957 0.248 0.579 RESID 66 (M): 0.258 0.321 ----- 0.165 1.225 0.168 RESID 67 (D): -0.067 -0.067 ----- 0.173 -2.134 -0.768 RESID 68 (F): 0.173 -0.456 ----- 1.857 1.689 0.358 RESID 69 (H): -0.287 0.618 ----- 0.210 3.044 0.055 RESID 70 (V): 1.463 0.558 ----- 2.305 -0.486 1.509 RESID 71 (W): 1.786 0.248 ----- 0.676 -0.944 0.245 RESID 72 (G): ----- ----- ----- 0.128 ----- ----- RESID 73 (G): -6.299 ----- ----- -0.500 ----- -0.419 RESID 74 (T): -0.538 0.007 ----- 0.540 0.207 1.140 RESID 75 (T): -4.448 ----- ----- -1.492 ----- -0.131 RESID 76 (R): ----- ----- ----- 0.330 -0.581 ----- RESID 77 (A): 0.055 -0.366 ----- 1.018 0.222 0.039 RESID 78 (E): 0.038 0.019 ----- 0.957 1.356 0.070 RESID 79 (A): -2.746 -0.085 ----- 0.074 0.115 -0.240 RESID 80 (Q): 2.265 -0.110 ----- 0.209 0.097 0.747 RESID 81 (D): 2.049 0.040 ----- 0.815 -0.634 0.591 RESID 82 (I): 2.516 -0.138 ----- 1.696 0.953 0.130 RESID 83 (S): -2.060 0.517 ----- 1.045 ----- -0.451 RESID 84 (S): 0.107 0.129 ----- -2.017 ----- -0.048 RESID 85 (R): -1.827 -0.093 ----- -0.129 ----- -0.465 RESID 86 (V): 1.075 -0.153 ----- 1.134 -0.158 0.210 RESID 87 (L): -2.860 -0.180 ----- -0.250 0.045 -0.515 RESID 88 (E): -0.675 -0.285 ----- 0.069 0.945 -0.466 RESID 89 (A): 0.367 -0.391 ----- -0.387 1.420 0.125 RESID 90 (L): -4.301 -0.005 ----- -0.743 2.297 -0.775 RESID 91 (T): -7.316 0.096 ----- -1.090 2.445 -0.320 RESID 92 (Y): -0.479 0.015 ----- 0.134 -1.454 0.277 RESID 93 (K): -1.557 0.019 ----- 1.122 -0.114 -0.390 RESID 94 (P): ----- -0.169 ----- 1.601 -0.392 ----- RESID 95 (L): 6.858 -0.128 ----- 0.071 3.054 -0.132 RESID 96 (M): -0.698 0.288 ----- 0.034 1.097 0.140 RESID 97 (F): -3.511 -0.499 ----- 2.403 1.294 -0.219 RESID 98 (E): 0.060 -0.303 ----- 1.479 0.312 -0.048 RESID 99 (G): 2.282 ----- ----- 0.665 ----- 0.117 RESID 100 (F): -1.022 0.128 ----- 0.692 2.121 0.843 RESID 101 (T): -3.690 0.325 ----- 1.617 0.597 0.243 RESID 102 (F): 1.190 0.725 ----- -0.920 0.809 0.069 RESID 103 (V): -1.761 0.136 ----- 0.043 1.912 -0.936 RESID 104 (A): -1.188 -0.962 ----- 1.019 -2.022 0.553 RESID 105 (K): 2.764 -0.314 ----- 0.881 ----- -0.191 RESID 112 (V): ----- 0.266 ----- -0.030 1.541 ----- RESID 113 (I): -1.267 0.109 ----- 0.287 0.373 0.636 RESID 114 (T): -0.948 0.134 ----- 0.352 0.129 0.075 RESID 115 (D): -1.154 -0.127 ----- 0.340 1.236 0.316 RESID 116 (T): ----- -0.198 ----- 0.552 -0.051 ----- RESID 117 (D): 0.772 ----- ----- 0.592 -1.092 0.220 RESID 118 (G): 0.779 ----- ----- 0.428 ----- 0.592 RESID 119 (V): -0.537 0.061 ----- 1.544 3.744 0.944 RESID 120 (T): 3.916 -0.204 ----- 0.878 -1.374 1.364 RESID 121 (K): 0.467 -0.164 ----- -1.515 ----- 0.348 RESID 122 (H): -1.239 -0.021 ----- -3.650 -0.414 -0.016 RESID 123 (G): 3.241 ----- ----- 0.182 ----- 1.188 RESID 124 (I): 0.067 -0.054 ----- 0.972 0.652 0.872 RESID 125 (I): -4.577 0.356 ----- -0.010 2.405 0.032 RESID 126 (K): -2.184 0.505 ----- 0.862 1.074 0.400 RESID 127 (V): 1.910 0.264 ----- 0.857 1.284 -0.024 RESID 128 (R): 2.183 -0.275 ----- 1.544 -1.206 0.407 RESID 129 (F): 1.915 0.130 ----- 0.909 -0.084 0.393 RESID 130 (T): -3.891 -0.179 ----- 0.053 -0.503 -0.310 RESID 131 (I): 0.530 ----- ----- 0.992 ----- -0.187 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 99 Average Difference: 0.810 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 114 Average Difference: 0.015 +/- 0.417 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: 1.248 ppm Count: 108 Average Difference: -0.296 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 93 Average Difference: -0.452 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 101 Average Difference: -0.052 +/- 0.557 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.971 -0.731 RESID 3 (W): CB 29.900 29.900 30.445 -0.545 RESID 5 (L): CA 57.800 57.800 56.765 1.035 RESID 5 (L): CB 39.700 39.700 41.651 -1.952 RESID 6 (A): N 122.500 122.500 121.233 1.267 RESID 6 (A): HA 2.980 2.980 3.949 -0.969 RESID 6 (A): CA 54.700 54.700 55.439 -0.739 RESID 6 (A): CB 18.800 18.800 17.942 0.858 RESID 6 (A): H 8.150 8.150 7.736 0.414 RESID 7 (S): N 112.300 112.300 114.450 -2.150 RESID 7 (S): HA 3.660 3.660 4.341 -0.681 RESID 7 (S): CA 62.300 62.300 61.315 0.985 RESID 7 (S): H 7.910 7.910 7.813 0.097 RESID 8 (R): N 122.300 122.300 119.865 2.435 RESID 8 (R): HA 3.950 3.950 4.010 -0.060 RESID 8 (R): CA 58.600 58.600 58.138 0.462 RESID 8 (R): CB 29.800 29.800 29.697 0.103 RESID 8 (R): H 7.390 7.390 7.611 -0.221 RESID 9 (A): N 121.500 121.500 123.702 -2.202 RESID 9 (A): HA 3.870 3.870 3.747 0.123 RESID 9 (A): CA 55.000 55.000 54.334 0.666 RESID 9 (A): CB 19.200 19.200 17.105 2.095 RESID 9 (A): H 7.720 7.720 8.400 -0.680 RESID 10 (L): N 119.000 119.000 118.457 0.543 RESID 10 (L): HA 2.910 2.910 3.814 -0.904 RESID 10 (L): CA 57.600 57.600 57.380 0.220 RESID 10 (L): CB 40.000 40.000 38.973 1.027 RESID 10 (L): H 7.940 7.940 7.315 0.625 RESID 11 (Q): N 119.300 119.300 119.431 -0.131 RESID 11 (Q): HA 3.350 3.350 3.768 -0.418 RESID 11 (Q): CA 60.700 60.700 58.591 2.109 RESID 11 (Q): CB 28.000 28.000 27.904 0.096 RESID 11 (Q): H 7.390 7.390 8.006 -0.616 RESID 12 (K): N 116.200 116.200 120.070 -3.870 RESID 12 (K): HA 3.620 3.620 4.059 -0.439 RESID 12 (K): CA 58.300 58.300 58.896 -0.596 RESID 12 (K): CB 31.800 31.800 32.217 -0.417 RESID 12 (K): H 7.470 7.470 7.387 0.083 RESID 13 (A): N 121.700 121.700 121.076 0.624 RESID 13 (A): HA 4.170 4.170 4.359 -0.189 RESID 13 (A): CA 55.400 55.400 54.882 0.518 RESID 13 (A): CB 19.600 19.600 18.462 1.138 RESID 13 (A): H 8.560 8.560 8.079 0.481 RESID 14 (T): N 108.700 108.700 116.296 -7.596 RESID 14 (T): HA 3.650 3.650 4.097 -0.447 RESID 14 (T): CA 66.500 66.500 67.430 -0.930 RESID 14 (T): CB 69.300 69.300 68.670 0.630 RESID 14 (T): H 8.210 8.210 7.940 0.270 RESID 15 (V): N 122.600 122.600 121.352 1.248 RESID 15 (V): HA 3.400 3.400 3.924 -0.524 RESID 15 (V): CA 68.400 68.400 65.648 2.752 RESID 15 (V): CB 31.500 31.500 31.523 -0.023 RESID 15 (V): H 7.570 7.570 8.450 -0.880 RESID 16 (E): N 117.400 117.400 119.891 -2.491 RESID 16 (E): HA 4.170 4.170 4.311 -0.141 RESID 16 (E): CA 59.700 59.700 59.390 0.310 RESID 16 (E): CB 29.200 29.200 29.328 -0.128 RESID 16 (E): H 7.560 7.560 8.162 -0.602 RESID 17 (N): N 120.900 120.900 119.898 1.002 RESID 17 (N): HA 4.230 4.230 4.621 -0.391 RESID 17 (N): CA 57.200 57.200 56.275 0.925 RESID 17 (N): CB 37.900 37.900 38.120 -0.220 RESID 17 (N): H 8.150 8.150 8.035 0.115 RESID 18 (L): N 119.500 119.500 118.636 0.864 RESID 18 (L): HA 3.920 3.920 4.141 -0.221 RESID 18 (L): CA 60.100 60.100 57.695 2.405 RESID 18 (L): CB 42.600 42.600 41.800 0.799 RESID 18 (L): H 8.500 8.500 8.138 0.362 RESID 19 (E): N 112.100 112.100 116.223 -4.123 RESID 19 (E): HA 4.600 4.600 4.183 0.417 RESID 19 (E): CA 58.700 58.700 58.199 0.501 RESID 19 (E): CB 30.200 30.200 30.080 0.120 RESID 19 (E): H 8.450 8.450 8.031 0.419 RESID 20 (S): N 110.300 110.300 115.185 -4.885 RESID 20 (S): HA 4.490 4.490 4.471 0.019 RESID 20 (S): CA 58.600 58.600 60.361 -1.761 RESID 20 (S): H 7.570 7.570 7.851 -0.281 RESID 21 (Y): N 125.300 125.300 125.232 0.068 RESID 21 (Y): HA 4.580 4.580 4.015 0.565 RESID 21 (Y): CA 57.700 57.700 56.466 1.234 RESID 21 (Y): CB 37.400 37.400 37.618 -0.218 RESID 21 (Y): H 7.560 7.560 8.020 -0.460 RESID 22 (Q): N 130.000 130.000 128.293 1.707 RESID 22 (Q): HA 3.850 3.850 3.837 0.013 RESID 22 (Q): CA 60.800 60.800 59.620 1.179 RESID 22 (Q): CB 26.300 26.300 25.960 0.340 RESID 22 (Q): H 8.710 8.710 8.273 0.437 RESID 23 (P): HA 4.010 4.010 4.256 -0.246 RESID 24 (L): N 112.400 112.400 117.709 -5.309 RESID 24 (L): HA 4.210 4.210 4.409 -0.199 RESID 24 (L): CA 57.300 57.300 57.302 -0.002 RESID 24 (L): CB 43.100 43.100 41.570 1.530 RESID 24 (L): H 6.720 6.720 7.657 -0.937 RESID 25 (M): N 116.900 116.900 118.690 -1.790 RESID 25 (M): HA 4.510 4.510 4.415 0.095 RESID 25 (M): CA 55.900 55.900 57.691 -1.791 RESID 25 (M): CB 29.100 29.100 31.546 -2.446 RESID 25 (M): H 7.620 7.620 7.675 -0.055 RESID 26 (E): N 116.100 116.100 118.890 -2.790 RESID 26 (E): HA 4.140 4.140 4.130 0.010 RESID 26 (E): CA 58.400 58.400 58.596 -0.195 RESID 26 (E): CB 30.300 30.300 29.805 0.495 RESID 26 (E): H 8.060 8.060 7.589 0.471 RESID 27 (M): N 115.100 115.100 116.614 -1.514 RESID 27 (M): HA 4.450 4.450 4.499 -0.049 RESID 27 (M): CA 57.000 57.000 56.437 0.563 RESID 27 (M): CB 36.500 36.500 34.255 2.245 RESID 27 (M): H 7.920 7.920 7.552 0.368 RESID 28 (V): N 107.100 107.100 112.814 -5.714 RESID 28 (V): HA 4.710 4.710 4.505 0.205 RESID 28 (V): CA 58.600 58.600 59.711 -1.111 RESID 28 (V): CB 36.500 36.500 33.622 2.878 RESID 28 (V): H 7.180 7.180 8.191 -1.011 RESID 29 (N): N 115.300 115.300 121.006 -5.706 RESID 29 (N): HA 4.700 4.700 4.808 -0.108 RESID 29 (N): CA 55.800 55.800 54.196 1.604 RESID 29 (N): CB 40.400 40.400 39.789 0.611 RESID 29 (N): H 8.670 8.670 9.091 -0.421 RESID 30 (Q): N 108.900 108.900 119.346 -10.446 RESID 30 (Q): HA 4.620 4.620 4.579 0.041 RESID 30 (Q): CA 55.600 55.600 54.846 0.754 RESID 30 (Q): CB 30.400 30.400 27.790 2.610 RESID 30 (Q): H 7.190 7.190 8.476 -1.286 RESID 31 (V): N 122.000 122.000 121.441 0.559 RESID 31 (V): HA 4.910 4.910 4.626 0.284 RESID 31 (V): CA 62.600 62.600 61.706 0.894 RESID 31 (V): CB 33.800 33.800 31.965 1.835 RESID 31 (V): H 8.860 8.860 7.542 1.318 RESID 32 (T): N 119.200 119.200 122.812 -3.612 RESID 32 (T): HA 4.900 4.900 4.734 0.166 RESID 32 (T): CA 59.100 59.100 60.295 -1.195 RESID 32 (T): CB 70.100 70.100 71.763 -1.663 RESID 32 (T): H 8.910 8.910 8.927 -0.017 RESID 33 (E): H 8.200 8.200 8.905 -0.705 RESID 35 (P): HA 4.120 4.120 4.550 -0.430 RESID 36 (G): N 111.100 111.100 111.629 -0.529 RESID 36 (G): CA 44.700 44.700 45.651 -0.951 RESID 36 (G): H 8.570 8.570 8.980 -0.410 RESID 37 (K): HA 3.820 3.820 4.417 -0.597 RESID 37 (K): CA 58.800 58.800 58.223 0.577 RESID 37 (K): CB 32.600 32.600 31.801 0.799 RESID 37 (K): H 7.070 7.070 8.547 -1.477 RESID 38 (D): N 116.100 116.100 116.216 -0.116 RESID 38 (D): HA 4.570 4.570 4.623 -0.053 RESID 38 (D): CA 53.500 53.500 53.053 0.447 RESID 38 (D): CB 40.800 40.800 39.791 1.009 RESID 38 (D): H 8.250 8.250 8.363 -0.113 RESID 39 (D): N 123.300 123.300 122.530 0.770 RESID 39 (D): HA 4.450 4.450 4.747 -0.297 RESID 39 (D): CA 53.500 53.500 51.827 1.673 RESID 39 (D): CB 39.300 39.300 40.777 -1.477 RESID 39 (D): H 7.070 7.070 7.265 -0.195 RESID 40 (P): HA 4.300 4.300 4.116 0.184 RESID 40 (P): CA 62.500 62.500 62.297 0.203 RESID 40 (P): CB 32.100 32.100 32.331 -0.232 RESID 41 (Y): N 122.700 122.700 120.009 2.691 RESID 41 (Y): HA 4.600 4.600 4.704 -0.104 RESID 41 (Y): CA 55.100 55.100 57.052 -1.952 RESID 41 (Y): CB 37.500 37.500 38.011 -0.511 RESID 41 (Y): H 8.200 8.200 8.232 -0.031 RESID 42 (P): HA 5.600 5.600 5.196 0.404 RESID 42 (P): CA 62.500 62.500 62.580 -0.080 RESID 42 (P): CB 36.100 36.100 33.040 3.060 RESID 43 (Y): N 113.000 113.000 115.762 -2.762 RESID 43 (Y): HA 5.160 5.160 4.810 0.350 RESID 43 (Y): CA 57.700 57.700 57.714 -0.014 RESID 43 (Y): CB 40.900 40.900 39.478 1.422 RESID 43 (Y): H 8.640 8.640 8.579 0.062 RESID 44 (V): N 118.300 118.300 120.236 -1.936 RESID 44 (V): HA 5.500 5.500 5.028 0.472 RESID 44 (V): CA 60.800 60.800 60.576 0.224 RESID 44 (V): CB 35.300 35.300 35.797 -0.497 RESID 44 (V): H 8.210 8.210 8.315 -0.105 RESID 45 (V): N 127.100 127.100 121.590 5.510 RESID 45 (V): HA 5.510 5.510 5.348 0.162 RESID 45 (V): CA 59.700 59.700 58.829 0.871 RESID 45 (V): CB 35.300 35.300 35.865 -0.565 RESID 45 (V): H 9.960 9.960 8.667 1.293 RESID 46 (I): N 126.500 126.500 122.087 4.413 RESID 46 (I): HA 3.990 3.990 4.894 -0.904 RESID 46 (I): CA 60.900 60.900 59.332 1.568 RESID 46 (I): CB 38.200 38.200 37.371 0.829 RESID 46 (I): H 8.160 8.160 7.998 0.162 RESID 47 (G): N 116.200 116.200 112.994 3.206 RESID 47 (G): CA 44.900 44.900 44.740 0.160 RESID 47 (G): H 8.100 8.100 8.813 -0.713 RESID 48 (D): N 118.000 118.000 119.383 -1.383 RESID 48 (D): HA 4.490 4.490 4.937 -0.447 RESID 48 (D): CA 54.900 54.900 53.502 1.398 RESID 48 (D): CB 42.500 42.500 43.670 -1.170 RESID 48 (D): H 8.150 8.150 8.323 -0.173 RESID 49 (Q): N 118.000 118.000 124.562 -6.562 RESID 49 (Q): HA 4.910 4.910 4.601 0.309 RESID 49 (Q): CA 55.000 55.000 55.649 -0.649 RESID 49 (Q): CB 31.100 31.100 30.417 0.683 RESID 49 (Q): H 8.400 8.400 8.585 -0.185 RESID 50 (S): N 115.900 115.900 121.061 -5.161 RESID 50 (S): CA 58.200 58.200 58.342 -0.142 RESID 50 (S): CB 64.700 64.700 62.375 2.325 RESID 50 (S): H 8.770 8.770 9.021 -0.251 RESID 53 (P): HA 4.300 4.300 4.630 -0.330 RESID 54 (F): N 126.200 126.200 124.242 1.958 RESID 54 (F): HA 4.860 4.860 4.651 0.209 RESID 54 (F): CA 53.100 53.100 57.040 -3.940 RESID 54 (F): CB 40.400 40.400 42.903 -2.503 RESID 54 (F): H 8.620 8.620 8.414 0.206 RESID 56 (T): HA 4.910 4.910 4.547 0.363 RESID 57 (K): N 123.900 123.900 128.793 -4.893 RESID 57 (K): HA 4.670 4.670 4.479 0.191 RESID 57 (K): CA 56.900 56.900 55.978 0.922 RESID 57 (K): CB 31.400 31.400 31.645 -0.245 RESID 57 (K): H 8.760 8.760 8.743 0.017 RESID 58 (S): N 113.900 113.900 118.806 -4.906 RESID 58 (S): HA 4.690 4.690 4.491 0.199 RESID 58 (S): CA 55.000 55.000 58.388 -3.388 RESID 58 (S): CB 63.000 63.000 62.458 0.542 RESID 58 (S): H 8.400 8.400 8.399 0.001 RESID 63 (N): N 117.100 117.100 121.707 -4.607 RESID 63 (N): HA 5.660 5.660 5.111 0.549 RESID 63 (N): CA 53.100 53.100 52.675 0.425 RESID 63 (N): CB 41.400 41.400 41.197 0.203 RESID 63 (N): H 8.260 8.260 8.470 -0.210 RESID 64 (I): N 120.300 120.300 121.136 -0.836 RESID 64 (I): HA 4.620 4.620 4.447 0.173 RESID 64 (I): CA 61.300 61.300 59.649 1.651 RESID 64 (I): CB 43.200 43.200 38.632 4.568 RESID 64 (I): H 8.910 8.910 9.001 -0.091 RESID 65 (T): N 124.100 124.100 119.594 4.506 RESID 65 (T): HA 5.490 5.490 4.695 0.795 RESID 65 (T): CA 61.900 61.900 60.989 0.911 RESID 65 (T): CB 70.200 70.200 70.188 0.012 RESID 65 (T): H 8.940 8.940 8.470 0.470 RESID 66 (M): N 126.700 126.700 126.192 0.508 RESID 66 (M): HA 5.050 5.050 4.897 0.153 RESID 66 (M): CA 55.100 55.100 55.413 -0.313 RESID 66 (M): CB 38.100 38.100 37.539 0.561 RESID 66 (M): H 9.200 9.200 9.243 -0.043 RESID 67 (D): N 123.500 123.500 120.415 3.085 RESID 67 (D): HA 5.410 5.410 5.385 0.025 RESID 67 (D): CA 53.000 53.000 52.362 0.638 RESID 67 (D): CB 43.500 43.500 45.620 -2.120 RESID 67 (D): H 7.720 7.720 8.235 -0.515 RESID 68 (F): N 116.900 116.900 118.812 -1.912 RESID 68 (F): HA 4.830 4.830 5.481 -0.651 RESID 68 (F): CA 57.000 57.000 53.839 3.161 RESID 68 (F): CB 43.000 43.000 40.461 2.539 RESID 68 (F): H 9.130 9.130 8.796 0.334 RESID 69 (H): N 120.400 120.400 121.696 -1.296 RESID 69 (H): HA 5.430 5.430 4.686 0.744 RESID 69 (H): CA 55.200 55.200 54.760 0.440 RESID 69 (H): CB 35.100 35.100 31.440 3.660 RESID 69 (H): H 9.350 9.350 9.028 0.322 RESID 70 (V): N 124.900 124.900 119.015 5.885 RESID 70 (V): HA 4.440 4.440 4.491 -0.051 RESID 70 (V): CA 62.000 62.000 60.490 1.510 RESID 70 (V): CB 34.300 34.300 33.504 0.796 RESID 70 (V): H 9.610 9.610 8.176 1.434 RESID 71 (W): N 129.500 129.500 126.032 3.468 RESID 71 (W): HA 4.940 4.940 5.152 -0.212 RESID 71 (W): CA 55.800 55.800 55.474 0.326 RESID 71 (W): CB 31.000 31.000 33.341 -2.341 RESID 71 (W): H 8.790 8.790 8.974 -0.184 RESID 72 (G): CA 44.400 44.400 44.056 0.344 RESID 73 (G): N 105.500 105.500 109.831 -4.331 RESID 73 (G): CA 44.800 44.800 44.003 0.797 RESID 73 (G): H 8.710 8.710 8.324 0.386 RESID 74 (T): N 114.200 114.200 112.226 1.974 RESID 74 (T): HA 4.460 4.460 3.932 0.528 RESID 74 (T): CA 62.700 62.700 65.393 -2.693 RESID 74 (T): CB 70.000 70.000 68.369 1.631 RESID 74 (T): H 9.010 9.010 8.659 0.351 RESID 75 (T): N 110.800 110.800 113.487 -2.687 RESID 75 (T): CA 59.100 59.100 60.380 -1.280 RESID 75 (T): H 7.960 7.960 7.862 0.098 RESID 76 (R): CA 60.300 60.300 58.813 1.487 RESID 76 (R): CB 29.600 29.600 29.753 -0.152 RESID 77 (A): N 120.500 120.500 121.556 -1.056 RESID 77 (A): HA 4.020 4.020 4.205 -0.185 RESID 77 (A): CA 55.400 55.400 54.068 1.332 RESID 77 (A): CB 18.700 18.700 18.274 0.426 RESID 77 (A): H 8.290 8.290 8.099 0.191 RESID 78 (E): N 118.800 118.800 119.364 -0.564 RESID 78 (E): HA 4.040 4.040 4.006 0.034 RESID 78 (E): CA 59.700 59.700 59.712 -0.012 RESID 78 (E): CB 30.500 30.500 29.457 1.043 RESID 78 (E): H 7.930 7.930 8.007 -0.077 RESID 79 (A): N 119.700 119.700 120.259 -0.559 RESID 79 (A): HA 3.880 3.880 4.039 -0.159 RESID 79 (A): CA 55.500 55.500 55.155 0.345 RESID 79 (A): CB 18.400 18.400 18.251 0.149 RESID 79 (A): H 7.470 7.470 8.297 -0.827 RESID 80 (Q): N 120.700 120.700 119.200 1.500 RESID 80 (Q): HA 3.830 3.830 4.135 -0.305 RESID 80 (Q): CA 59.200 59.200 58.767 0.433 RESID 80 (Q): CB 28.700 28.700 28.830 -0.130 RESID 80 (Q): H 8.690 8.690 8.090 0.600 RESID 81 (D): N 123.100 123.100 121.501 1.599 RESID 81 (D): HA 4.370 4.370 4.364 0.006 RESID 81 (D): CA 58.500 58.500 57.886 0.614 RESID 81 (D): CB 40.300 40.300 40.631 -0.331 RESID 81 (D): H 8.480 8.480 8.439 0.041 RESID 82 (I): N 119.300 119.300 116.566 2.734 RESID 82 (I): HA 3.540 3.540 3.796 -0.256 RESID 82 (I): CA 66.700 66.700 65.134 1.566 RESID 82 (I): CB 38.500 38.500 37.797 0.703 RESID 82 (I): H 8.340 8.340 8.357 -0.017 RESID 83 (S): N 114.800 114.800 117.104 -2.304 RESID 83 (S): HA 4.560 4.560 4.065 0.495 RESID 83 (S): CA 63.500 63.500 61.699 1.801 RESID 83 (S): H 7.880 7.880 7.896 -0.016 RESID 84 (S): N 117.400 117.400 118.902 -1.502 RESID 84 (S): HA 4.400 4.400 4.145 0.255 RESID 84 (S): CA 58.100 58.100 61.900 -3.800 RESID 84 (S): H 8.320 8.320 8.651 -0.331 RESID 85 (R): N 121.100 121.100 120.822 0.278 RESID 85 (R): HA 4.090 4.090 4.318 -0.228 RESID 85 (R): CA 58.700 58.700 58.089 0.611 RESID 85 (R): H 7.780 7.780 8.475 -0.695 RESID 86 (V): N 121.200 121.200 121.783 -0.583 RESID 86 (V): HA 3.360 3.360 3.570 -0.210 RESID 86 (V): CA 67.500 67.500 66.885 0.615 RESID 86 (V): CB 31.000 31.000 31.547 -0.547 RESID 86 (V): H 8.190 8.190 7.983 0.207 RESID 87 (L): N 117.500 117.500 119.943 -2.443 RESID 87 (L): HA 3.690 3.690 3.828 -0.138 RESID 87 (L): CA 58.300 58.300 58.803 -0.503 RESID 87 (L): CB 41.300 41.300 41.343 -0.043 RESID 87 (L): H 7.330 7.330 8.016 -0.686 RESID 88 (E): N 118.500 118.500 119.153 -0.653 RESID 88 (E): HA 3.620 3.620 3.925 -0.305 RESID 88 (E): CA 59.100 59.100 58.969 0.131 RESID 88 (E): CB 30.600 30.600 29.659 0.941 RESID 88 (E): H 7.810 7.810 7.808 0.002 RESID 89 (A): N 121.800 121.800 121.968 -0.168 RESID 89 (A): HA 3.060 3.060 3.601 -0.541 RESID 89 (A): CA 54.400 54.400 54.712 -0.312 RESID 89 (A): CB 20.200 20.200 18.914 1.286 RESID 89 (A): H 7.820 7.820 7.687 0.133 RESID 90 (L): N 113.600 113.600 116.738 -3.138 RESID 90 (L): HA 4.020 4.020 4.068 -0.048 RESID 90 (L): CA 57.200 57.200 57.199 0.001 RESID 90 (L): CB 43.700 43.700 41.780 1.920 RESID 90 (L): H 7.570 7.570 8.456 -0.886 RESID 91 (T): N 102.400 102.400 107.819 -5.419 RESID 91 (T): HA 4.510 4.510 4.492 0.018 RESID 91 (T): CA 61.500 61.500 61.793 -0.293 RESID 91 (T): CB 71.300 71.300 68.931 2.369 RESID 91 (T): H 7.280 7.280 7.604 -0.324 RESID 92 (Y): N 123.600 123.600 123.913 -0.313 RESID 92 (Y): HA 4.330 4.330 4.518 -0.188 RESID 92 (Y): CA 59.700 59.700 59.059 0.641 RESID 92 (Y): CB 37.600 37.600 39.490 -1.890 RESID 92 (Y): H 7.900 7.900 8.328 -0.428 RESID 93 (K): N 117.500 117.500 121.087 -3.587 RESID 93 (K): HA 4.550 4.550 4.455 0.095 RESID 93 (K): CA 53.700 53.700 52.445 1.255 RESID 93 (K): CB 33.500 33.500 33.479 0.021 RESID 93 (K): H 7.000 7.000 7.627 -0.627 RESID 94 (P): HA 4.370 4.370 4.555 -0.185 RESID 94 (P): CA 63.600 63.600 62.456 1.145 RESID 94 (P): CB 32.700 32.700 32.817 -0.117 RESID 95 (L): N 125.400 125.400 123.484 1.916 RESID 95 (L): HA 4.620 4.620 4.663 -0.043 RESID 95 (L): CA 53.800 53.800 54.369 -0.569 RESID 95 (L): CB 43.600 43.600 41.683 1.917 RESID 95 (L): H 8.380 8.380 8.631 -0.251 RESID 96 (M): N 123.100 123.100 122.835 0.265 RESID 96 (M): HA 5.480 5.480 5.307 0.173 RESID 96 (M): CA 55.200 55.200 54.688 0.512 RESID 96 (M): CB 37.200 37.200 37.071 0.130 RESID 96 (M): H 8.480 8.480 8.532 -0.052 RESID 97 (F): N 122.900 122.900 125.354 -2.454 RESID 97 (F): HA 4.390 4.390 5.030 -0.640 RESID 97 (F): CA 60.300 60.300 56.970 3.330 RESID 97 (F): CB 43.100 43.100 41.036 2.064 RESID 97 (F): H 8.640 8.640 9.375 -0.735 RESID 98 (E): N 125.300 125.300 125.599 -0.299 RESID 98 (E): HA 3.430 3.430 3.736 -0.306 RESID 98 (E): CA 58.200 58.200 57.012 1.188 RESID 98 (E): CB 28.400 28.400 27.596 0.804 RESID 98 (E): H 8.640 8.640 9.186 -0.546 RESID 99 (G): N 107.100 107.100 103.822 3.278 RESID 99 (G): CA 45.700 45.700 44.554 1.146 RESID 99 (G): H 8.250 8.250 7.990 0.260 RESID 100 (F): N 120.200 120.200 123.835 -3.635 RESID 100 (F): HA 4.730 4.730 4.675 0.055 RESID 100 (F): CA 57.900 57.900 56.135 1.765 RESID 100 (F): CB 43.000 43.000 39.846 3.154 RESID 100 (F): H 8.310 8.310 8.273 0.037 RESID 101 (T): N 116.100 116.100 123.033 -6.933 RESID 101 (T): HA 4.970 4.970 4.684 0.286 RESID 101 (T): CA 61.900 61.900 61.458 0.442 RESID 101 (T): CB 71.400 71.400 70.051 1.349 RESID 101 (T): H 8.250 8.250 8.033 0.217 RESID 102 (F): N 123.200 123.200 123.580 -0.380 RESID 102 (F): HA 5.610 5.610 4.689 0.921 RESID 102 (F): CA 55.600 55.600 56.349 -0.749 RESID 102 (F): CB 42.600 42.600 41.775 0.825 RESID 102 (F): H 8.840 8.840 7.978 0.862 RESID 103 (V): N 120.000 120.000 123.096 -3.096 RESID 103 (V): HA 4.500 4.500 4.410 0.090 RESID 103 (V): CA 61.200 61.200 61.205 -0.005 RESID 103 (V): CB 35.200 35.200 34.456 0.744 RESID 103 (V): H 8.460 8.460 8.344 0.116 RESID 104 (A): N 130.400 130.400 130.718 -0.318 RESID 104 (A): HA 3.840 3.840 4.521 -0.681 RESID 104 (A): CA 52.400 52.400 51.114 1.286 RESID 104 (A): CB 17.800 17.800 19.993 -2.193 RESID 104 (A): H 9.210 9.210 8.662 0.548 RESID 105 (K): N 127.100 127.100 124.952 2.148 RESID 105 (K): HA 4.230 4.230 4.430 -0.200 RESID 105 (K): CA 56.200 56.200 55.365 0.834 RESID 105 (K): H 8.670 8.670 8.633 0.037 RESID 112 (V): HA 4.500 4.500 4.288 0.212 RESID 112 (V): CA 62.200 62.200 61.296 0.904 RESID 112 (V): CB 33.500 33.500 32.961 0.539 RESID 113 (I): N 125.200 125.200 126.777 -1.577 RESID 113 (I): HA 4.520 4.520 4.340 0.180 RESID 113 (I): CA 59.900 59.900 60.321 -0.420 RESID 113 (I): CB 41.700 41.700 39.699 2.001 RESID 113 (I): H 8.760 8.760 8.285 0.475 RESID 114 (T): N 119.000 119.000 119.915 -0.915 RESID 114 (T): HA 4.560 4.560 4.357 0.203 RESID 114 (T): CA 62.300 62.300 62.489 -0.188 RESID 114 (T): CB 69.400 69.400 69.410 -0.010 RESID 114 (T): H 8.380 8.380 8.259 0.121 RESID 115 (D): N 126.200 126.200 126.610 -0.410 RESID 115 (D): HA 4.650 4.650 4.828 -0.178 RESID 115 (D): CA 54.500 54.500 53.686 0.814 RESID 115 (D): CB 43.300 43.300 41.891 1.409 RESID 115 (D): H 8.920 8.920 8.438 0.482 RESID 116 (T): HA 3.990 3.990 4.155 -0.165 RESID 116 (T): CA 64.800 64.800 64.039 0.761 RESID 116 (T): CB 69.200 69.200 69.137 0.063 RESID 117 (D): N 120.500 120.500 120.273 0.227 RESID 117 (D): CA 54.800 54.800 53.476 1.324 RESID 117 (D): CB 39.700 39.700 41.048 -1.348 RESID 117 (D): H 8.360 8.360 7.956 0.404 RESID 118 (G): N 108.600 108.600 108.175 0.425 RESID 118 (G): CA 45.800 45.800 45.014 0.786 RESID 118 (G): H 8.310 8.310 7.668 0.642 RESID 119 (V): N 118.600 118.600 119.331 -0.731 RESID 119 (V): HA 4.200 4.200 4.158 0.042 RESID 119 (V): CA 63.200 63.200 61.293 1.907 RESID 119 (V): CB 36.000 36.000 32.939 3.061 RESID 119 (V): H 8.500 8.500 7.738 0.762 RESID 120 (T): N 123.300 123.300 123.837 -0.537 RESID 120 (T): HA 4.030 4.030 4.208 -0.178 RESID 120 (T): CA 64.800 64.800 63.218 1.582 RESID 120 (T): CB 68.400 68.400 68.941 -0.541 RESID 120 (T): H 9.700 9.700 8.339 1.361 RESID 121 (K): N 125.500 125.500 127.940 -2.440 RESID 121 (K): HA 4.550 4.550 4.330 0.220 RESID 121 (K): CA 54.300 54.300 55.385 -1.085 RESID 121 (K): H 8.650 8.650 8.393 0.257 RESID 122 (H): N 121.400 121.400 121.141 0.259 RESID 122 (H): HA 5.080 5.080 4.938 0.142 RESID 122 (H): CA 51.600 51.600 54.075 -2.475 RESID 122 (H): CB 31.600 31.600 30.897 0.703 RESID 122 (H): H 8.580 8.580 8.050 0.530 RESID 123 (G): N 114.000 114.000 109.025 4.975 RESID 123 (G): CA 44.200 44.200 44.179 0.021 RESID 123 (G): H 10.010 10.010 8.421 1.589 RESID 124 (I): N 124.000 124.000 123.111 0.889 RESID 124 (I): HA 4.480 4.480 4.352 0.128 RESID 124 (I): CA 60.700 60.700 59.925 0.775 RESID 124 (I): CB 41.100 41.100 39.469 1.631 RESID 124 (I): H 8.740 8.740 8.420 0.320 RESID 125 (I): N 126.200 126.200 130.485 -4.285 RESID 125 (I): HA 4.780 4.780 4.436 0.344 RESID 125 (I): CA 60.100 60.100 60.068 0.032 RESID 125 (I): CB 41.800 41.800 39.870 1.930 RESID 125 (I): H 8.640 8.640 8.767 -0.127 RESID 126 (K): N 126.300 126.300 128.593 -2.293 RESID 126 (K): HA 5.410 5.410 4.949 0.461 RESID 126 (K): CA 55.600 55.600 55.115 0.485 RESID 126 (K): CB 36.100 36.100 34.759 1.341 RESID 126 (K): H 8.990 8.990 8.475 0.515 RESID 127 (V): N 126.300 126.300 124.018 2.282 RESID 127 (V): HA 4.560 4.560 4.287 0.273 RESID 127 (V): CA 61.100 61.100 60.172 0.928 RESID 127 (V): CB 36.000 36.000 35.870 0.130 RESID 127 (V): H 8.880 8.880 8.696 0.184 RESID 128 (R): N 126.600 126.600 122.098 4.502 RESID 128 (R): HA 4.960 4.960 5.110 -0.150 RESID 128 (R): CA 55.600 55.600 54.230 1.370 RESID 128 (R): CB 32.600 32.600 32.533 0.067 RESID 128 (R): H 8.720 8.720 7.988 0.732 RESID 129 (F): N 125.700 125.700 120.998 4.702 RESID 129 (F): HA 5.610 5.610 5.393 0.217 RESID 129 (F): CA 56.600 56.600 56.260 0.340 RESID 129 (F): CB 42.400 42.400 42.792 -0.392 RESID 129 (F): H 9.720 9.720 9.295 0.425 RESID 130 (T): N 114.700 114.700 116.749 -2.049 RESID 130 (T): HA 5.070 5.070 4.836 0.234 RESID 130 (T): CA 61.800 61.800 61.465 0.335 RESID 130 (T): CB 71.100 71.100 72.230 -1.130 RESID 130 (T): H 9.100 9.100 9.116 -0.016 RESID 131 (I): N 123.000 123.000 122.654 0.346 RESID 131 (I): CA 61.400 61.400 61.338 0.062 RESID 131 (I): H 8.400 8.400 8.660 -0.260 N HA C CA CB H RESID 5 (L): ----- ----- ----- 1.035 -1.952 ----- RESID 6 (A): 1.267 -0.969 ----- -0.739 0.858 0.414 RESID 7 (S): -2.150 -0.681 ----- 0.985 ----- 0.097 RESID 8 (R): 2.435 -0.060 ----- 0.462 0.103 -0.221 RESID 9 (A): -2.202 0.123 ----- 0.666 2.095 -0.680 RESID 10 (L): 0.543 -0.904 ----- 0.220 1.027 0.625 RESID 11 (Q): -0.131 -0.418 ----- 2.109 0.096 -0.616 RESID 12 (K): -3.870 -0.439 ----- -0.596 -0.417 0.083 RESID 13 (A): 0.624 -0.189 ----- 0.518 1.138 0.481 RESID 14 (T): -7.596 -0.447 ----- -0.930 0.630 0.270 RESID 15 (V): 1.248 -0.524 ----- 2.752 -0.023 -0.880 RESID 16 (E): -2.491 -0.141 ----- 0.310 -0.128 -0.602 RESID 17 (N): 1.002 -0.391 ----- 0.925 -0.220 0.115 RESID 18 (L): 0.864 -0.221 ----- 2.405 0.799 0.362 RESID 19 (E): -4.123 0.417 ----- 0.501 0.120 0.419 RESID 20 (S): -4.885 0.019 ----- -1.761 ----- -0.281 RESID 21 (Y): 0.068 0.565 ----- 1.234 -0.218 -0.460 RESID 22 (Q): 1.707 0.013 ----- 1.179 0.340 0.437 RESID 23 (P): ----- -0.246 ----- ----- ----- ----- RESID 24 (L): -5.309 -0.199 ----- -0.002 1.530 -0.937 RESID 25 (M): -1.790 0.095 ----- -1.791 -2.446 -0.055 RESID 26 (E): -2.790 0.010 ----- -0.195 0.495 0.471 RESID 27 (M): -1.514 -0.049 ----- 0.563 2.245 0.368 RESID 28 (V): -5.714 0.205 ----- -1.111 2.878 -1.011 RESID 29 (N): -5.706 -0.108 ----- 1.604 0.611 -0.421 RESID 30 (Q): -10.446 0.041 ----- 0.754 2.610 -1.286 RESID 31 (V): 0.559 0.284 ----- 0.894 1.835 1.318 RESID 32 (T): -3.612 0.166 ----- -1.195 -1.663 -0.017 RESID 33 (E): ----- ----- ----- ----- ----- -0.705 RESID 35 (P): ----- -0.430 ----- ----- ----- ----- RESID 36 (G): -0.529 ----- ----- -0.951 ----- -0.410 RESID 37 (K): ----- -0.597 ----- 0.577 0.799 -1.477 RESID 38 (D): -0.116 -0.053 ----- 0.447 1.009 -0.113 RESID 39 (D): 0.770 -0.297 ----- 1.673 -1.477 -0.195 RESID 40 (P): ----- 0.184 ----- 0.203 -0.232 ----- RESID 41 (Y): 2.691 -0.104 ----- -1.952 -0.511 -0.031 RESID 42 (P): ----- 0.404 ----- -0.080 3.060 ----- RESID 43 (Y): -2.762 0.350 ----- -0.014 1.422 0.062 RESID 44 (V): -1.936 0.472 ----- 0.224 -0.497 -0.105 RESID 45 (V): 5.510 0.162 ----- 0.871 -0.565 1.293 RESID 46 (I): 4.413 -0.904 ----- 1.568 0.829 0.162 RESID 47 (G): 3.206 ----- ----- 0.160 ----- -0.713 RESID 48 (D): -1.383 -0.447 ----- 1.398 -1.170 -0.173 RESID 49 (Q): -6.562 0.309 ----- -0.649 0.683 -0.185 RESID 50 (S): -5.161 ----- ----- -0.142 2.325 -0.251 RESID 53 (P): ----- -0.330 ----- ----- ----- ----- RESID 54 (F): 1.958 0.209 ----- -3.940 -2.503 0.206 RESID 56 (T): ----- 0.363 ----- ----- ----- ----- RESID 57 (K): -4.893 0.191 ----- 0.922 -0.245 0.017 RESID 58 (S): -4.906 0.199 ----- -3.388 0.542 0.001 RESID 63 (N): -4.607 0.549 ----- 0.425 0.203 -0.210 RESID 64 (I): -0.836 0.173 ----- 1.651 4.568 -0.091 RESID 65 (T): 4.506 0.795 ----- 0.911 0.012 0.470 RESID 66 (M): 0.508 0.153 ----- -0.313 0.561 -0.043 RESID 67 (D): 3.085 0.025 ----- 0.638 -2.120 -0.515 RESID 68 (F): -1.912 -0.651 ----- 3.161 2.539 0.334 RESID 69 (H): -1.296 0.744 ----- 0.440 3.660 0.322 RESID 70 (V): 5.885 -0.051 ----- 1.510 0.796 1.434 RESID 71 (W): 3.468 -0.212 ----- 0.326 -2.341 -0.184 RESID 72 (G): ----- ----- ----- 0.344 ----- ----- RESID 73 (G): -4.331 ----- ----- 0.797 ----- 0.386 RESID 74 (T): 1.974 0.528 ----- -2.693 1.631 0.351 RESID 75 (T): -2.687 ----- ----- -1.280 ----- 0.098 RESID 76 (R): ----- ----- ----- 1.487 -0.152 ----- RESID 77 (A): -1.056 -0.185 ----- 1.332 0.426 0.191 RESID 78 (E): -0.564 0.034 ----- -0.012 1.043 -0.077 RESID 79 (A): -0.559 -0.159 ----- 0.345 0.149 -0.827 RESID 80 (Q): 1.500 -0.305 ----- 0.433 -0.130 0.600 RESID 81 (D): 1.599 0.006 ----- 0.614 -0.331 0.041 RESID 82 (I): 2.734 -0.256 ----- 1.566 0.703 -0.017 RESID 83 (S): -2.304 0.495 ----- 1.801 ----- -0.016 RESID 84 (S): -1.502 0.255 ----- -3.800 ----- -0.331 RESID 85 (R): 0.278 -0.228 ----- 0.611 ----- -0.695 RESID 86 (V): -0.583 -0.210 ----- 0.615 -0.547 0.207 RESID 87 (L): -2.443 -0.138 ----- -0.503 -0.043 -0.686 RESID 88 (E): -0.653 -0.305 ----- 0.131 0.941 0.002 RESID 89 (A): -0.168 -0.541 ----- -0.312 1.286 0.133 RESID 90 (L): -3.138 -0.048 ----- 0.001 1.920 -0.886 RESID 91 (T): -5.419 0.018 ----- -0.293 2.369 -0.324 RESID 92 (Y): -0.313 -0.188 ----- 0.641 -1.890 -0.428 RESID 93 (K): -3.587 0.095 ----- 1.255 0.021 -0.627 RESID 94 (P): ----- -0.185 ----- 1.145 -0.117 ----- RESID 95 (L): 1.916 -0.043 ----- -0.569 1.917 -0.251 RESID 96 (M): 0.265 0.173 ----- 0.512 0.130 -0.052 RESID 97 (F): -2.454 -0.640 ----- 3.330 2.064 -0.735 RESID 98 (E): -0.299 -0.306 ----- 1.188 0.804 -0.546 RESID 99 (G): 3.278 ----- ----- 1.146 ----- 0.260 RESID 100 (F): -3.635 0.055 ----- 1.765 3.154 0.037 RESID 101 (T): -6.933 0.286 ----- 0.442 1.349 0.217 RESID 102 (F): -0.380 0.921 ----- -0.749 0.825 0.862 RESID 103 (V): -3.096 0.090 ----- -0.005 0.744 0.116 RESID 104 (A): -0.318 -0.681 ----- 1.286 -2.193 0.548 RESID 105 (K): 2.148 -0.200 ----- 0.834 ----- 0.037 RESID 112 (V): ----- 0.212 ----- 0.904 0.539 ----- RESID 113 (I): -1.577 0.180 ----- -0.420 2.001 0.475 RESID 114 (T): -0.915 0.203 ----- -0.188 -0.010 0.121 RESID 115 (D): -0.410 -0.178 ----- 0.814 1.409 0.482 RESID 116 (T): ----- -0.165 ----- 0.761 0.063 ----- RESID 117 (D): 0.227 ----- ----- 1.324 -1.348 0.404 RESID 118 (G): 0.425 ----- ----- 0.786 ----- 0.642 RESID 119 (V): -0.731 0.042 ----- 1.907 3.061 0.762 RESID 120 (T): -0.537 -0.178 ----- 1.582 -0.541 1.361 RESID 121 (K): -2.440 0.220 ----- -1.085 ----- 0.257 RESID 122 (H): 0.259 0.142 ----- -2.475 0.703 0.530 RESID 123 (G): 4.975 ----- ----- 0.021 ----- 1.589 RESID 124 (I): 0.889 0.128 ----- 0.775 1.631 0.320 RESID 125 (I): -4.285 0.344 ----- 0.032 1.930 -0.127 RESID 126 (K): -2.293 0.461 ----- 0.485 1.341 0.515 RESID 127 (V): 2.282 0.273 ----- 0.928 0.130 0.184 RESID 128 (R): 4.502 -0.150 ----- 1.370 0.067 0.732 RESID 129 (F): 4.702 0.217 ----- 0.340 -0.392 0.425 RESID 130 (T): -2.049 0.234 ----- 0.335 -1.130 -0.016 RESID 131 (I): 0.346 ----- ----- 0.062 ----- -0.260 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 99 Average Difference: 0.831 +/- 3.080 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 114 Average Difference: 0.015 +/- 0.398 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: 1.291 ppm Count: 108 Average Difference: -0.353 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 93 Average Difference: -0.523 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 101 Average Difference: -0.028 +/- 0.558 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.917 -0.677 RESID 3 (W): CB 29.900 29.900 32.109 -2.209 RESID 5 (L): CA 57.800 57.800 57.023 0.777 RESID 5 (L): CB 39.700 39.700 41.497 -1.797 RESID 6 (A): N 122.500 122.500 120.809 1.691 RESID 6 (A): HA 2.980 2.980 3.159 -0.179 RESID 6 (A): CA 54.700 54.700 55.029 -0.329 RESID 6 (A): CB 18.800 18.800 18.395 0.405 RESID 6 (A): H 8.150 8.150 7.661 0.489 RESID 7 (S): N 112.300 112.300 114.723 -2.423 RESID 7 (S): HA 3.660 3.660 4.198 -0.538 RESID 7 (S): CA 62.300 62.300 61.274 1.026 RESID 7 (S): H 7.910 7.910 8.007 -0.097 RESID 8 (R): N 122.300 122.300 122.473 -0.173 RESID 8 (R): HA 3.950 3.950 3.930 0.020 RESID 8 (R): CA 58.600 58.600 58.008 0.592 RESID 8 (R): CB 29.800 29.800 29.648 0.152 RESID 8 (R): H 7.390 7.390 7.691 -0.301 RESID 9 (A): N 121.500 121.500 122.307 -0.807 RESID 9 (A): HA 3.870 3.870 3.933 -0.063 RESID 9 (A): CA 55.000 55.000 54.559 0.441 RESID 9 (A): CB 19.200 19.200 17.316 1.884 RESID 9 (A): H 7.720 7.720 7.646 0.074 RESID 10 (L): N 119.000 119.000 117.723 1.277 RESID 10 (L): HA 2.910 2.910 3.855 -0.945 RESID 10 (L): CA 57.600 57.600 57.068 0.532 RESID 10 (L): CB 40.000 40.000 39.062 0.938 RESID 10 (L): H 7.940 7.940 7.278 0.662 RESID 11 (Q): N 119.300 119.300 119.806 -0.506 RESID 11 (Q): HA 3.350 3.350 4.024 -0.674 RESID 11 (Q): CA 60.700 60.700 58.464 2.236 RESID 11 (Q): CB 28.000 28.000 27.939 0.061 RESID 11 (Q): H 7.390 7.390 8.264 -0.874 RESID 12 (K): N 116.200 116.200 120.617 -4.417 RESID 12 (K): HA 3.620 3.620 4.057 -0.437 RESID 12 (K): CA 58.300 58.300 58.855 -0.555 RESID 12 (K): CB 31.800 31.800 32.073 -0.273 RESID 12 (K): H 7.470 7.470 7.465 0.005 RESID 13 (A): N 121.700 121.700 120.845 0.855 RESID 13 (A): HA 4.170 4.170 4.220 -0.050 RESID 13 (A): CA 55.400 55.400 55.068 0.332 RESID 13 (A): CB 19.600 19.600 18.290 1.310 RESID 13 (A): H 8.560 8.560 7.844 0.716 RESID 14 (T): N 108.700 108.700 116.540 -7.840 RESID 14 (T): HA 3.650 3.650 4.140 -0.490 RESID 14 (T): CA 66.500 66.500 67.050 -0.550 RESID 14 (T): CB 69.300 69.300 68.915 0.385 RESID 14 (T): H 8.210 8.210 7.735 0.475 RESID 15 (V): N 122.600 122.600 118.327 4.273 RESID 15 (V): HA 3.400 3.400 3.807 -0.407 RESID 15 (V): CA 68.400 68.400 65.693 2.707 RESID 15 (V): CB 31.500 31.500 30.171 1.329 RESID 15 (V): H 7.570 7.570 8.503 -0.933 RESID 16 (E): N 117.400 117.400 121.337 -3.937 RESID 16 (E): HA 4.170 4.170 4.030 0.140 RESID 16 (E): CA 59.700 59.700 59.797 -0.097 RESID 16 (E): CB 29.200 29.200 29.475 -0.275 RESID 16 (E): H 7.560 7.560 8.230 -0.670 RESID 17 (N): N 120.900 120.900 119.125 1.775 RESID 17 (N): HA 4.230 4.230 4.724 -0.494 RESID 17 (N): CA 57.200 57.200 56.178 1.022 RESID 17 (N): CB 37.900 37.900 37.741 0.159 RESID 17 (N): H 8.150 8.150 8.260 -0.110 RESID 18 (L): N 119.500 119.500 120.095 -0.595 RESID 18 (L): HA 3.920 3.920 4.155 -0.235 RESID 18 (L): CA 60.100 60.100 58.192 1.908 RESID 18 (L): CB 42.600 42.600 41.929 0.671 RESID 18 (L): H 8.500 8.500 8.239 0.261 RESID 19 (E): N 112.100 112.100 114.627 -2.527 RESID 19 (E): HA 4.600 4.600 4.205 0.395 RESID 19 (E): CA 58.700 58.700 57.887 0.813 RESID 19 (E): CB 30.200 30.200 30.036 0.164 RESID 19 (E): H 8.450 8.450 8.156 0.294 RESID 20 (S): N 110.300 110.300 114.744 -4.444 RESID 20 (S): HA 4.490 4.490 4.461 0.029 RESID 20 (S): CA 58.600 58.600 59.838 -1.238 RESID 20 (S): H 7.570 7.570 8.128 -0.558 RESID 21 (Y): N 125.300 125.300 124.558 0.742 RESID 21 (Y): HA 4.580 4.580 3.822 0.758 RESID 21 (Y): CA 57.700 57.700 56.450 1.250 RESID 21 (Y): CB 37.400 37.400 37.743 -0.343 RESID 21 (Y): H 7.560 7.560 7.985 -0.425 RESID 22 (Q): N 130.000 130.000 127.387 2.613 RESID 22 (Q): HA 3.850 3.850 3.855 -0.005 RESID 22 (Q): CA 60.800 60.800 59.423 1.377 RESID 22 (Q): CB 26.300 26.300 25.870 0.430 RESID 22 (Q): H 8.710 8.710 8.216 0.494 RESID 23 (P): HA 4.010 4.010 4.139 -0.129 RESID 24 (L): N 112.400 112.400 116.473 -4.073 RESID 24 (L): HA 4.210 4.210 4.201 0.009 RESID 24 (L): CA 57.300 57.300 56.966 0.334 RESID 24 (L): CB 43.100 43.100 42.620 0.479 RESID 24 (L): H 6.720 6.720 7.644 -0.924 RESID 25 (M): N 116.900 116.900 114.958 1.942 RESID 25 (M): HA 4.510 4.510 4.207 0.303 RESID 25 (M): CA 55.900 55.900 58.548 -2.648 RESID 25 (M): CB 29.100 29.100 32.409 -3.309 RESID 25 (M): H 7.620 7.620 7.340 0.280 RESID 26 (E): N 116.100 116.100 117.778 -1.678 RESID 26 (E): HA 4.140 4.140 4.287 -0.147 RESID 26 (E): CA 58.400 58.400 57.248 1.152 RESID 26 (E): CB 30.300 30.300 29.809 0.491 RESID 26 (E): H 8.060 8.060 8.254 -0.194 RESID 27 (M): N 115.100 115.100 118.007 -2.907 RESID 27 (M): HA 4.450 4.450 4.533 -0.083 RESID 27 (M): CA 57.000 57.000 55.521 1.479 RESID 27 (M): CB 36.500 36.500 34.567 1.933 RESID 27 (M): H 7.920 7.920 7.497 0.423 RESID 28 (V): N 107.100 107.100 118.560 -11.460 RESID 28 (V): HA 4.710 4.710 4.590 0.120 RESID 28 (V): CA 58.600 58.600 59.969 -1.369 RESID 28 (V): CB 36.500 36.500 33.967 2.533 RESID 28 (V): H 7.180 7.180 7.926 -0.746 RESID 29 (N): N 115.300 115.300 122.971 -7.671 RESID 29 (N): HA 4.700 4.700 4.882 -0.182 RESID 29 (N): CA 55.800 55.800 54.050 1.750 RESID 29 (N): CB 40.400 40.400 39.656 0.744 RESID 29 (N): H 8.670 8.670 8.907 -0.237 RESID 30 (Q): N 108.900 108.900 118.056 -9.156 RESID 30 (Q): HA 4.620 4.620 4.587 0.033 RESID 30 (Q): CA 55.600 55.600 55.062 0.538 RESID 30 (Q): CB 30.400 30.400 29.546 0.854 RESID 30 (Q): H 7.190 7.190 8.097 -0.907 RESID 31 (V): N 122.000 122.000 121.177 0.823 RESID 31 (V): HA 4.910 4.910 4.824 0.086 RESID 31 (V): CA 62.600 62.600 61.910 0.690 RESID 31 (V): CB 33.800 33.800 31.381 2.420 RESID 31 (V): H 8.860 8.860 7.869 0.991 RESID 32 (T): N 119.200 119.200 124.136 -4.936 RESID 32 (T): HA 4.900 4.900 4.732 0.168 RESID 32 (T): CA 59.100 59.100 60.816 -1.716 RESID 32 (T): CB 70.100 70.100 71.072 -0.972 RESID 32 (T): H 8.910 8.910 8.795 0.115 RESID 33 (E): H 8.200 8.200 8.781 -0.581 RESID 35 (P): HA 4.120 4.120 4.629 -0.509 RESID 36 (G): N 111.100 111.100 106.224 4.876 RESID 36 (G): CA 44.700 44.700 45.687 -0.987 RESID 36 (G): H 8.570 8.570 8.284 0.286 RESID 37 (K): HA 3.820 3.820 3.930 -0.110 RESID 37 (K): CA 58.800 58.800 57.700 1.100 RESID 37 (K): CB 32.600 32.600 32.211 0.390 RESID 37 (K): H 7.070 7.070 8.534 -1.464 RESID 38 (D): N 116.100 116.100 116.458 -0.358 RESID 38 (D): HA 4.570 4.570 4.667 -0.097 RESID 38 (D): CA 53.500 53.500 54.078 -0.578 RESID 38 (D): CB 40.800 40.800 40.142 0.658 RESID 38 (D): H 8.250 8.250 8.255 -0.005 RESID 39 (D): N 123.300 123.300 122.535 0.765 RESID 39 (D): HA 4.450 4.450 4.855 -0.405 RESID 39 (D): CA 53.500 53.500 52.804 0.696 RESID 39 (D): CB 39.300 39.300 40.726 -1.426 RESID 39 (D): H 7.070 7.070 7.552 -0.482 RESID 40 (P): HA 4.300 4.300 4.458 -0.158 RESID 40 (P): CA 62.500 62.500 63.108 -0.608 RESID 40 (P): CB 32.100 32.100 32.307 -0.207 RESID 41 (Y): N 122.700 122.700 120.848 1.852 RESID 41 (Y): HA 4.600 4.600 5.003 -0.403 RESID 41 (Y): CA 55.100 55.100 55.573 -0.473 RESID 41 (Y): CB 37.500 37.500 38.944 -1.444 RESID 41 (Y): H 8.200 8.200 8.508 -0.308 RESID 42 (P): HA 5.600 5.600 5.276 0.324 RESID 42 (P): CA 62.500 62.500 62.617 -0.117 RESID 42 (P): CB 36.100 36.100 33.581 2.519 RESID 43 (Y): N 113.000 113.000 116.545 -3.545 RESID 43 (Y): HA 5.160 5.160 4.828 0.332 RESID 43 (Y): CA 57.700 57.700 56.864 0.836 RESID 43 (Y): CB 40.900 40.900 40.020 0.880 RESID 43 (Y): H 8.640 8.640 8.379 0.261 RESID 44 (V): N 118.300 118.300 120.100 -1.800 RESID 44 (V): HA 5.500 5.500 4.763 0.737 RESID 44 (V): CA 60.800 60.800 59.446 1.354 RESID 44 (V): CB 35.300 35.300 35.901 -0.601 RESID 44 (V): H 8.210 8.210 8.168 0.042 RESID 45 (V): N 127.100 127.100 129.031 -1.931 RESID 45 (V): HA 5.510 5.510 5.086 0.424 RESID 45 (V): CA 59.700 59.700 60.433 -0.733 RESID 45 (V): CB 35.300 35.300 35.493 -0.193 RESID 45 (V): H 9.960 9.960 8.848 1.112 RESID 46 (I): N 126.500 126.500 126.556 -0.056 RESID 46 (I): HA 3.990 3.990 5.124 -1.134 RESID 46 (I): CA 60.900 60.900 59.728 1.172 RESID 46 (I): CB 38.200 38.200 39.497 -1.297 RESID 46 (I): H 8.160 8.160 8.312 -0.152 RESID 47 (G): N 116.200 116.200 112.544 3.656 RESID 47 (G): CA 44.900 44.900 45.986 -1.086 RESID 47 (G): H 8.100 8.100 9.046 -0.946 RESID 48 (D): N 118.000 118.000 117.940 0.060 RESID 48 (D): HA 4.490 4.490 4.723 -0.233 RESID 48 (D): CA 54.900 54.900 52.905 1.995 RESID 48 (D): CB 42.500 42.500 44.233 -1.734 RESID 48 (D): H 8.150 8.150 8.372 -0.222 RESID 49 (Q): N 118.000 118.000 119.912 -1.912 RESID 49 (Q): HA 4.910 4.910 4.522 0.388 RESID 49 (Q): CA 55.000 55.000 55.627 -0.626 RESID 49 (Q): CB 31.100 31.100 29.003 2.097 RESID 49 (Q): H 8.400 8.400 8.319 0.081 RESID 50 (S): N 115.900 115.900 117.913 -2.013 RESID 50 (S): CA 58.200 58.200 58.729 -0.529 RESID 50 (S): CB 64.700 64.700 62.099 2.601 RESID 50 (S): H 8.770 8.770 8.803 -0.033 RESID 53 (P): HA 4.300 4.300 4.494 -0.194 RESID 54 (F): N 126.200 126.200 118.384 7.816 RESID 54 (F): HA 4.860 4.860 4.779 0.081 RESID 54 (F): CA 53.100 53.100 56.255 -3.155 RESID 54 (F): CB 40.400 40.400 40.813 -0.413 RESID 54 (F): H 8.620 8.620 7.538 1.082 RESID 56 (T): HA 4.910 4.910 4.642 0.268 RESID 57 (K): N 123.900 123.900 124.496 -0.596 RESID 57 (K): HA 4.670 4.670 4.158 0.512 RESID 57 (K): CA 56.900 56.900 56.998 -0.098 RESID 57 (K): CB 31.400 31.400 31.211 0.189 RESID 57 (K): H 8.760 8.760 8.880 -0.120 RESID 58 (S): N 113.900 113.900 114.339 -0.439 RESID 58 (S): HA 4.690 4.690 4.543 0.147 RESID 58 (S): CA 55.000 55.000 58.619 -3.619 RESID 58 (S): CB 63.000 63.000 63.858 -0.857 RESID 58 (S): H 8.400 8.400 8.387 0.013 RESID 63 (N): N 117.100 117.100 116.444 0.656 RESID 63 (N): HA 5.660 5.660 5.127 0.533 RESID 63 (N): CA 53.100 53.100 53.428 -0.328 RESID 63 (N): CB 41.400 41.400 42.581 -1.181 RESID 63 (N): H 8.260 8.260 7.631 0.629 RESID 64 (I): N 120.300 120.300 119.567 0.733 RESID 64 (I): HA 4.620 4.620 4.642 -0.022 RESID 64 (I): CA 61.300 61.300 60.706 0.594 RESID 64 (I): CB 43.200 43.200 41.325 1.875 RESID 64 (I): H 8.910 8.910 8.312 0.598 RESID 65 (T): N 124.100 124.100 126.058 -1.958 RESID 65 (T): HA 5.490 5.490 4.763 0.727 RESID 65 (T): CA 61.900 61.900 61.633 0.267 RESID 65 (T): CB 70.200 70.200 70.485 -0.285 RESID 65 (T): H 8.940 8.940 8.353 0.587 RESID 66 (M): N 126.700 126.700 124.916 1.784 RESID 66 (M): HA 5.050 5.050 4.774 0.276 RESID 66 (M): CA 55.100 55.100 54.284 0.816 RESID 66 (M): CB 38.100 38.100 37.634 0.466 RESID 66 (M): H 9.200 9.200 8.840 0.360 RESID 67 (D): N 123.500 123.500 120.561 2.939 RESID 67 (D): HA 5.410 5.410 5.040 0.370 RESID 67 (D): CA 53.000 53.000 52.910 0.090 RESID 67 (D): CB 43.500 43.500 45.368 -1.868 RESID 67 (D): H 7.720 7.720 8.202 -0.482 RESID 68 (F): N 116.900 116.900 121.123 -4.223 RESID 68 (F): HA 4.830 4.830 4.836 -0.006 RESID 68 (F): CA 57.000 57.000 56.065 0.935 RESID 68 (F): CB 43.000 43.000 40.905 2.095 RESID 68 (F): H 9.130 9.130 8.663 0.467 RESID 69 (H): N 120.400 120.400 121.631 -1.231 RESID 69 (H): HA 5.430 5.430 5.310 0.120 RESID 69 (H): CA 55.200 55.200 54.076 1.124 RESID 69 (H): CB 35.100 35.100 31.341 3.759 RESID 69 (H): H 9.350 9.350 9.398 -0.048 RESID 70 (V): N 124.900 124.900 121.647 3.253 RESID 70 (V): HA 4.440 4.440 4.452 -0.012 RESID 70 (V): CA 62.000 62.000 60.349 1.651 RESID 70 (V): CB 34.300 34.300 34.330 -0.030 RESID 70 (V): H 9.610 9.610 8.865 0.745 RESID 71 (W): N 129.500 129.500 125.704 3.796 RESID 71 (W): HA 4.940 4.940 5.186 -0.246 RESID 71 (W): CA 55.800 55.800 55.735 0.065 RESID 71 (W): CB 31.000 31.000 32.233 -1.233 RESID 71 (W): H 8.790 8.790 8.842 -0.052 RESID 72 (G): CA 44.400 44.400 43.992 0.408 RESID 73 (G): N 105.500 105.500 106.491 -0.991 RESID 73 (G): CA 44.800 44.800 45.166 -0.366 RESID 73 (G): H 8.710 8.710 8.090 0.620 RESID 74 (T): N 114.200 114.200 114.636 -0.436 RESID 74 (T): HA 4.460 4.460 4.294 0.166 RESID 74 (T): CA 62.700 62.700 63.026 -0.326 RESID 74 (T): CB 70.000 70.000 68.925 1.075 RESID 74 (T): H 9.010 9.010 8.600 0.410 RESID 75 (T): N 110.800 110.800 116.143 -5.343 RESID 75 (T): CA 59.100 59.100 61.143 -2.043 RESID 75 (T): H 7.960 7.960 7.625 0.335 RESID 76 (R): CA 60.300 60.300 58.831 1.469 RESID 76 (R): CB 29.600 29.600 29.742 -0.142 RESID 77 (A): N 120.500 120.500 121.762 -1.262 RESID 77 (A): HA 4.020 4.020 4.136 -0.116 RESID 77 (A): CA 55.400 55.400 54.999 0.401 RESID 77 (A): CB 18.700 18.700 18.410 0.290 RESID 77 (A): H 8.290 8.290 8.468 -0.178 RESID 78 (E): N 118.800 118.800 118.044 0.756 RESID 78 (E): HA 4.040 4.040 4.046 -0.006 RESID 78 (E): CA 59.700 59.700 58.790 0.910 RESID 78 (E): CB 30.500 30.500 29.064 1.436 RESID 78 (E): H 7.930 7.930 7.802 0.128 RESID 79 (A): N 119.700 119.700 121.747 -2.047 RESID 79 (A): HA 3.880 3.880 3.993 -0.113 RESID 79 (A): CA 55.500 55.500 55.425 0.075 RESID 79 (A): CB 18.400 18.400 18.324 0.076 RESID 79 (A): H 7.470 7.470 7.904 -0.434 RESID 80 (Q): N 120.700 120.700 118.583 2.117 RESID 80 (Q): HA 3.830 3.830 4.020 -0.190 RESID 80 (Q): CA 59.200 59.200 59.237 -0.037 RESID 80 (Q): CB 28.700 28.700 28.707 -0.007 RESID 80 (Q): H 8.690 8.690 7.817 0.873 RESID 81 (D): N 123.100 123.100 121.053 2.047 RESID 81 (D): HA 4.370 4.370 4.401 -0.031 RESID 81 (D): CA 58.500 58.500 57.818 0.682 RESID 81 (D): CB 40.300 40.300 40.909 -0.609 RESID 81 (D): H 8.480 8.480 7.687 0.793 RESID 82 (I): N 119.300 119.300 116.930 2.370 RESID 82 (I): HA 3.540 3.540 3.822 -0.282 RESID 82 (I): CA 66.700 66.700 65.217 1.483 RESID 82 (I): CB 38.500 38.500 37.710 0.790 RESID 82 (I): H 8.340 8.340 8.503 -0.163 RESID 83 (S): N 114.800 114.800 117.658 -2.858 RESID 83 (S): HA 4.560 4.560 4.120 0.440 RESID 83 (S): CA 63.500 63.500 62.318 1.182 RESID 83 (S): H 7.880 7.880 7.927 -0.047 RESID 84 (S): N 117.400 117.400 118.287 -0.887 RESID 84 (S): HA 4.400 4.400 4.124 0.276 RESID 84 (S): CA 58.100 58.100 62.229 -4.129 RESID 84 (S): H 8.320 8.320 7.906 0.414 RESID 85 (R): N 121.100 121.100 121.659 -0.559 RESID 85 (R): HA 4.090 4.090 4.224 -0.134 RESID 85 (R): CA 58.700 58.700 59.135 -0.435 RESID 85 (R): H 7.780 7.780 7.903 -0.123 RESID 86 (V): N 121.200 121.200 117.647 3.553 RESID 86 (V): HA 3.360 3.360 3.569 -0.209 RESID 86 (V): CA 67.500 67.500 65.463 2.037 RESID 86 (V): CB 31.000 31.000 31.503 -0.503 RESID 86 (V): H 8.190 8.190 7.924 0.266 RESID 87 (L): N 117.500 117.500 121.698 -4.198 RESID 87 (L): HA 3.690 3.690 3.936 -0.246 RESID 87 (L): CA 58.300 58.300 57.792 0.508 RESID 87 (L): CB 41.300 41.300 41.297 0.003 RESID 87 (L): H 7.330 7.330 7.960 -0.630 RESID 88 (E): N 118.500 118.500 119.658 -1.158 RESID 88 (E): HA 3.620 3.620 3.921 -0.301 RESID 88 (E): CA 59.100 59.100 58.961 0.140 RESID 88 (E): CB 30.600 30.600 29.640 0.960 RESID 88 (E): H 7.810 7.810 8.319 -0.509 RESID 89 (A): N 121.800 121.800 121.486 0.314 RESID 89 (A): HA 3.060 3.060 3.502 -0.442 RESID 89 (A): CA 54.400 54.400 54.695 -0.295 RESID 89 (A): CB 20.200 20.200 18.718 1.482 RESID 89 (A): H 7.820 7.820 7.762 0.058 RESID 90 (L): N 113.600 113.600 118.426 -4.826 RESID 90 (L): HA 4.020 4.020 4.216 -0.196 RESID 90 (L): CA 57.200 57.200 57.404 -0.204 RESID 90 (L): CB 43.700 43.700 42.273 1.427 RESID 90 (L): H 7.570 7.570 7.717 -0.147 RESID 91 (T): N 102.400 102.400 112.093 -9.693 RESID 91 (T): HA 4.510 4.510 4.387 0.123 RESID 91 (T): CA 61.500 61.500 63.363 -1.863 RESID 91 (T): CB 71.300 71.300 68.441 2.859 RESID 91 (T): H 7.280 7.280 7.727 -0.447 RESID 92 (Y): N 123.600 123.600 124.408 -0.808 RESID 92 (Y): HA 4.330 4.330 4.383 -0.053 RESID 92 (Y): CA 59.700 59.700 59.314 0.386 RESID 92 (Y): CB 37.600 37.600 39.365 -1.765 RESID 92 (Y): H 7.900 7.900 7.837 0.063 RESID 93 (K): N 117.500 117.500 119.748 -2.248 RESID 93 (K): HA 4.550 4.550 4.564 -0.014 RESID 93 (K): CA 53.700 53.700 52.629 1.071 RESID 93 (K): CB 33.500 33.500 33.334 0.166 RESID 93 (K): H 7.000 7.000 7.481 -0.481 RESID 94 (P): HA 4.370 4.370 4.665 -0.295 RESID 94 (P): CA 63.600 63.600 62.061 1.539 RESID 94 (P): CB 32.700 32.700 32.889 -0.188 RESID 95 (L): N 125.400 125.400 121.688 3.712 RESID 95 (L): HA 4.620 4.620 4.342 0.278 RESID 95 (L): CA 53.800 53.800 54.998 -1.198 RESID 95 (L): CB 43.600 43.600 40.738 2.862 RESID 95 (L): H 8.380 8.380 8.595 -0.215 RESID 96 (M): N 123.100 123.100 123.529 -0.429 RESID 96 (M): HA 5.480 5.480 5.390 0.090 RESID 96 (M): CA 55.200 55.200 54.620 0.580 RESID 96 (M): CB 37.200 37.200 36.876 0.324 RESID 96 (M): H 8.480 8.480 8.419 0.061 RESID 97 (F): N 122.900 122.900 125.887 -2.987 RESID 97 (F): HA 4.390 4.390 4.924 -0.534 RESID 97 (F): CA 60.300 60.300 57.763 2.537 RESID 97 (F): CB 43.100 43.100 41.649 1.451 RESID 97 (F): H 8.640 8.640 9.291 -0.651 RESID 98 (E): N 125.300 125.300 125.934 -0.634 RESID 98 (E): HA 3.430 3.430 3.590 -0.160 RESID 98 (E): CA 58.200 58.200 56.613 1.587 RESID 98 (E): CB 28.400 28.400 27.159 1.241 RESID 98 (E): H 8.640 8.640 8.889 -0.249 RESID 99 (G): N 107.100 107.100 102.548 4.552 RESID 99 (G): CA 45.700 45.700 44.801 0.899 RESID 99 (G): H 8.250 8.250 7.928 0.322 RESID 100 (F): N 120.200 120.200 122.791 -2.591 RESID 100 (F): HA 4.730 4.730 4.594 0.136 RESID 100 (F): CA 57.900 57.900 55.573 2.327 RESID 100 (F): CB 43.000 43.000 39.023 3.977 RESID 100 (F): H 8.310 8.310 7.494 0.816 RESID 101 (T): N 116.100 116.100 113.242 2.858 RESID 101 (T): HA 4.970 4.970 4.964 0.006 RESID 101 (T): CA 61.900 61.900 60.255 1.645 RESID 101 (T): CB 71.400 71.400 71.013 0.387 RESID 101 (T): H 8.250 8.250 8.324 -0.074 RESID 102 (F): N 123.200 123.200 121.649 1.551 RESID 102 (F): HA 5.610 5.610 5.246 0.364 RESID 102 (F): CA 55.600 55.600 56.718 -1.118 RESID 102 (F): CB 42.600 42.600 40.825 1.776 RESID 102 (F): H 8.840 8.840 8.027 0.812 RESID 103 (V): N 120.000 120.000 125.506 -5.506 RESID 103 (V): HA 4.500 4.500 4.479 0.021 RESID 103 (V): CA 61.200 61.200 60.931 0.269 RESID 103 (V): CB 35.200 35.200 33.883 1.317 RESID 103 (V): H 8.460 8.460 8.686 -0.226 RESID 104 (A): N 130.400 130.400 130.942 -0.542 RESID 104 (A): HA 3.840 3.840 4.303 -0.463 RESID 104 (A): CA 52.400 52.400 51.321 1.079 RESID 104 (A): CB 17.800 17.800 19.862 -2.062 RESID 104 (A): H 9.210 9.210 8.609 0.601 RESID 105 (K): N 127.100 127.100 124.439 2.661 RESID 105 (K): HA 4.230 4.230 4.533 -0.303 RESID 105 (K): CA 56.200 56.200 55.407 0.793 RESID 105 (K): H 8.670 8.670 8.615 0.055 RESID 112 (V): HA 4.500 4.500 4.449 0.051 RESID 112 (V): CA 62.200 62.200 61.309 0.891 RESID 112 (V): CB 33.500 33.500 33.359 0.141 RESID 113 (I): N 125.200 125.200 129.297 -4.097 RESID 113 (I): HA 4.520 4.520 4.432 0.088 RESID 113 (I): CA 59.900 59.900 60.735 -0.835 RESID 113 (I): CB 41.700 41.700 38.818 2.882 RESID 113 (I): H 8.760 8.760 8.431 0.329 RESID 114 (T): N 119.000 119.000 122.481 -3.481 RESID 114 (T): HA 4.560 4.560 4.629 -0.069 RESID 114 (T): CA 62.300 62.300 61.924 0.376 RESID 114 (T): CB 69.400 69.400 69.444 -0.044 RESID 114 (T): H 8.380 8.380 8.301 0.079 RESID 115 (D): N 126.200 126.200 125.778 0.422 RESID 115 (D): HA 4.650 4.650 4.873 -0.223 RESID 115 (D): CA 54.500 54.500 53.287 1.213 RESID 115 (D): CB 43.300 43.300 43.202 0.098 RESID 115 (D): H 8.920 8.920 8.404 0.516 RESID 116 (T): HA 3.990 3.990 4.130 -0.140 RESID 116 (T): CA 64.800 64.800 64.858 -0.058 RESID 116 (T): CB 69.200 69.200 68.917 0.283 RESID 117 (D): N 120.500 120.500 119.575 0.925 RESID 117 (D): CA 54.800 54.800 54.008 0.792 RESID 117 (D): CB 39.700 39.700 41.189 -1.489 RESID 117 (D): H 8.360 8.360 8.108 0.252 RESID 118 (G): N 108.600 108.600 108.176 0.424 RESID 118 (G): CA 45.800 45.800 45.515 0.285 RESID 118 (G): H 8.310 8.310 7.949 0.361 RESID 119 (V): N 118.600 118.600 117.775 0.825 RESID 119 (V): HA 4.200 4.200 4.509 -0.309 RESID 119 (V): CA 63.200 63.200 60.854 2.346 RESID 119 (V): CB 36.000 36.000 32.478 3.522 RESID 119 (V): H 8.500 8.500 7.669 0.831 RESID 120 (T): N 123.300 123.300 120.102 3.198 RESID 120 (T): HA 4.030 4.030 4.435 -0.405 RESID 120 (T): CA 64.800 64.800 62.072 2.728 RESID 120 (T): CB 68.400 68.400 69.995 -1.595 RESID 120 (T): H 9.700 9.700 8.317 1.383 RESID 121 (K): N 125.500 125.500 127.054 -1.554 RESID 121 (K): HA 4.550 4.550 4.671 -0.121 RESID 121 (K): CA 54.300 54.300 55.041 -0.741 RESID 121 (K): H 8.650 8.650 8.612 0.038 RESID 122 (H): N 121.400 121.400 121.340 0.060 RESID 122 (H): HA 5.080 5.080 5.263 -0.183 RESID 122 (H): CA 51.600 51.600 54.170 -2.570 RESID 122 (H): CB 31.600 31.600 33.159 -1.559 RESID 122 (H): H 8.580 8.580 8.482 0.098 RESID 123 (G): N 114.000 114.000 109.188 4.812 RESID 123 (G): CA 44.200 44.200 43.871 0.329 RESID 123 (G): H 10.010 10.010 8.930 1.080 RESID 124 (I): N 124.000 124.000 127.562 -3.562 RESID 124 (I): HA 4.480 4.480 4.793 -0.313 RESID 124 (I): CA 60.700 60.700 59.168 1.532 RESID 124 (I): CB 41.100 41.100 39.102 1.998 RESID 124 (I): H 8.740 8.740 8.253 0.487 RESID 125 (I): N 126.200 126.200 130.290 -4.090 RESID 125 (I): HA 4.780 4.780 4.375 0.405 RESID 125 (I): CA 60.100 60.100 60.090 0.010 RESID 125 (I): CB 41.800 41.800 39.849 1.951 RESID 125 (I): H 8.640 8.640 9.078 -0.438 RESID 126 (K): N 126.300 126.300 127.964 -1.664 RESID 126 (K): HA 5.410 5.410 4.874 0.536 RESID 126 (K): CA 55.600 55.600 54.962 0.638 RESID 126 (K): CB 36.100 36.100 33.968 2.132 RESID 126 (K): H 8.990 8.990 8.444 0.546 RESID 127 (V): N 126.300 126.300 115.330 10.970 RESID 127 (V): HA 4.560 4.560 4.438 0.122 RESID 127 (V): CA 61.100 61.100 60.038 1.062 RESID 127 (V): CB 36.000 36.000 35.270 0.730 RESID 127 (V): H 8.880 8.880 8.598 0.282 RESID 128 (R): N 126.600 126.600 121.814 4.786 RESID 128 (R): HA 4.960 4.960 5.011 -0.051 RESID 128 (R): CA 55.600 55.600 54.466 1.134 RESID 128 (R): CB 32.600 32.600 34.047 -1.447 RESID 128 (R): H 8.720 8.720 7.767 0.953 RESID 129 (F): N 125.700 125.700 123.572 2.128 RESID 129 (F): HA 5.610 5.610 5.687 -0.077 RESID 129 (F): CA 56.600 56.600 56.536 0.064 RESID 129 (F): CB 42.400 42.400 43.776 -1.376 RESID 129 (F): H 9.720 9.720 9.235 0.485 RESID 130 (T): N 114.700 114.700 117.049 -2.349 RESID 130 (T): HA 5.070 5.070 4.904 0.166 RESID 130 (T): CA 61.800 61.800 61.163 0.636 RESID 130 (T): CB 71.100 71.100 71.574 -0.474 RESID 130 (T): H 9.100 9.100 8.898 0.202 RESID 131 (I): N 123.000 123.000 121.024 1.976 RESID 131 (I): CA 61.400 61.400 59.765 1.635 RESID 131 (I): H 8.400 8.400 8.599 -0.199 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.777 -1.797 ----- RESID 6 (A): 1.691 -0.179 ----- -0.329 0.405 0.489 RESID 7 (S): -2.423 -0.538 ----- 1.026 ----- -0.097 RESID 8 (R): -0.173 0.020 ----- 0.592 0.152 -0.301 RESID 9 (A): -0.807 -0.063 ----- 0.441 1.884 0.074 RESID 10 (L): 1.277 -0.945 ----- 0.532 0.938 0.662 RESID 11 (Q): -0.506 -0.674 ----- 2.236 0.061 -0.874 RESID 12 (K): -4.417 -0.437 ----- -0.555 -0.273 0.005 RESID 13 (A): 0.855 -0.050 ----- 0.332 1.310 0.716 RESID 14 (T): -7.840 -0.490 ----- -0.550 0.385 0.475 RESID 15 (V): 4.273 -0.407 ----- 2.707 1.329 -0.933 RESID 16 (E): -3.937 0.140 ----- -0.097 -0.275 -0.670 RESID 17 (N): 1.775 -0.494 ----- 1.022 0.159 -0.110 RESID 18 (L): -0.595 -0.235 ----- 1.908 0.671 0.261 RESID 19 (E): -2.527 0.395 ----- 0.813 0.164 0.294 RESID 20 (S): -4.444 0.029 ----- -1.238 ----- -0.558 RESID 21 (Y): 0.742 0.758 ----- 1.250 -0.343 -0.425 RESID 22 (Q): 2.613 -0.005 ----- 1.377 0.430 0.494 RESID 23 (P): ----- -0.129 ----- ----- ----- ----- RESID 24 (L): -4.073 0.009 ----- 0.334 0.479 -0.924 RESID 25 (M): 1.942 0.303 ----- -2.648 -3.309 0.280 RESID 26 (E): -1.678 -0.147 ----- 1.152 0.491 -0.194 RESID 27 (M): -2.907 -0.083 ----- 1.479 1.933 0.423 RESID 28 (V): -11.460 0.120 ----- -1.369 2.533 -0.746 RESID 29 (N): -7.671 -0.182 ----- 1.750 0.744 -0.237 RESID 30 (Q): -9.156 0.033 ----- 0.538 0.854 -0.907 RESID 31 (V): 0.823 0.086 ----- 0.690 2.420 0.991 RESID 32 (T): -4.936 0.168 ----- -1.716 -0.972 0.115 RESID 33 (E): ----- ----- ----- ----- ----- -0.581 RESID 35 (P): ----- -0.509 ----- ----- ----- ----- RESID 36 (G): 4.876 ----- ----- -0.987 ----- 0.286 RESID 37 (K): ----- -0.110 ----- 1.100 0.390 -1.464 RESID 38 (D): -0.358 -0.097 ----- -0.578 0.658 -0.005 RESID 39 (D): 0.765 -0.405 ----- 0.696 -1.426 -0.482 RESID 40 (P): ----- -0.158 ----- -0.608 -0.207 ----- RESID 41 (Y): 1.852 -0.403 ----- -0.473 -1.444 -0.308 RESID 42 (P): ----- 0.324 ----- -0.117 2.519 ----- RESID 43 (Y): -3.545 0.332 ----- 0.836 0.880 0.261 RESID 44 (V): -1.800 0.737 ----- 1.354 -0.601 0.042 RESID 45 (V): -1.931 0.424 ----- -0.733 -0.193 1.112 RESID 46 (I): -0.056 -1.134 ----- 1.172 -1.297 -0.152 RESID 47 (G): 3.656 ----- ----- -1.086 ----- -0.946 RESID 48 (D): 0.060 -0.233 ----- 1.995 -1.734 -0.222 RESID 49 (Q): -1.912 0.388 ----- -0.626 2.097 0.081 RESID 50 (S): -2.013 ----- ----- -0.529 2.601 -0.033 RESID 53 (P): ----- -0.194 ----- ----- ----- ----- RESID 54 (F): 7.816 0.081 ----- -3.155 -0.413 1.082 RESID 56 (T): ----- 0.268 ----- ----- ----- ----- RESID 57 (K): -0.596 0.512 ----- -0.098 0.189 -0.120 RESID 58 (S): -0.439 0.147 ----- -3.619 -0.857 0.013 RESID 63 (N): 0.656 0.533 ----- -0.328 -1.181 0.629 RESID 64 (I): 0.733 -0.022 ----- 0.594 1.875 0.598 RESID 65 (T): -1.958 0.727 ----- 0.267 -0.285 0.587 RESID 66 (M): 1.784 0.276 ----- 0.816 0.466 0.360 RESID 67 (D): 2.939 0.370 ----- 0.090 -1.868 -0.482 RESID 68 (F): -4.223 -0.006 ----- 0.935 2.095 0.467 RESID 69 (H): -1.231 0.120 ----- 1.124 3.759 -0.048 RESID 70 (V): 3.253 -0.012 ----- 1.651 -0.030 0.745 RESID 71 (W): 3.796 -0.246 ----- 0.065 -1.233 -0.052 RESID 72 (G): ----- ----- ----- 0.408 ----- ----- RESID 73 (G): -0.991 ----- ----- -0.366 ----- 0.620 RESID 74 (T): -0.436 0.166 ----- -0.326 1.075 0.410 RESID 75 (T): -5.343 ----- ----- -2.043 ----- 0.335 RESID 76 (R): ----- ----- ----- 1.469 -0.142 ----- RESID 77 (A): -1.262 -0.116 ----- 0.401 0.290 -0.178 RESID 78 (E): 0.756 -0.006 ----- 0.910 1.436 0.128 RESID 79 (A): -2.047 -0.113 ----- 0.075 0.076 -0.434 RESID 80 (Q): 2.117 -0.190 ----- -0.037 -0.007 0.873 RESID 81 (D): 2.047 -0.031 ----- 0.682 -0.609 0.793 RESID 82 (I): 2.370 -0.282 ----- 1.483 0.790 -0.163 RESID 83 (S): -2.858 0.440 ----- 1.182 ----- -0.047 RESID 84 (S): -0.887 0.276 ----- -4.129 ----- 0.414 RESID 85 (R): -0.559 -0.134 ----- -0.435 ----- -0.123 RESID 86 (V): 3.553 -0.209 ----- 2.037 -0.503 0.266 RESID 87 (L): -4.198 -0.246 ----- 0.508 0.003 -0.630 RESID 88 (E): -1.158 -0.301 ----- 0.140 0.960 -0.509 RESID 89 (A): 0.314 -0.442 ----- -0.295 1.482 0.058 RESID 90 (L): -4.826 -0.196 ----- -0.204 1.427 -0.147 RESID 91 (T): -9.693 0.123 ----- -1.863 2.859 -0.447 RESID 92 (Y): -0.808 -0.053 ----- 0.386 -1.765 0.063 RESID 93 (K): -2.248 -0.014 ----- 1.071 0.166 -0.481 RESID 94 (P): ----- -0.295 ----- 1.539 -0.188 ----- RESID 95 (L): 3.712 0.278 ----- -1.198 2.862 -0.215 RESID 96 (M): -0.429 0.090 ----- 0.580 0.324 0.061 RESID 97 (F): -2.987 -0.534 ----- 2.537 1.451 -0.651 RESID 98 (E): -0.634 -0.160 ----- 1.587 1.241 -0.249 RESID 99 (G): 4.552 ----- ----- 0.899 ----- 0.322 RESID 100 (F): -2.591 0.136 ----- 2.327 3.977 0.816 RESID 101 (T): 2.858 0.006 ----- 1.645 0.387 -0.074 RESID 102 (F): 1.551 0.364 ----- -1.118 1.776 0.812 RESID 103 (V): -5.506 0.021 ----- 0.269 1.317 -0.226 RESID 104 (A): -0.542 -0.463 ----- 1.079 -2.062 0.601 RESID 105 (K): 2.661 -0.303 ----- 0.793 ----- 0.055 RESID 112 (V): ----- 0.051 ----- 0.891 0.141 ----- RESID 113 (I): -4.097 0.088 ----- -0.835 2.882 0.329 RESID 114 (T): -3.481 -0.069 ----- 0.376 -0.044 0.079 RESID 115 (D): 0.422 -0.223 ----- 1.213 0.098 0.516 RESID 116 (T): ----- -0.140 ----- -0.058 0.283 ----- RESID 117 (D): 0.925 ----- ----- 0.792 -1.489 0.252 RESID 118 (G): 0.424 ----- ----- 0.285 ----- 0.361 RESID 119 (V): 0.825 -0.309 ----- 2.346 3.522 0.831 RESID 120 (T): 3.198 -0.405 ----- 2.728 -1.595 1.383 RESID 121 (K): -1.554 -0.121 ----- -0.741 ----- 0.038 RESID 122 (H): 0.060 -0.183 ----- -2.570 -1.559 0.098 RESID 123 (G): 4.812 ----- ----- 0.329 ----- 1.080 RESID 124 (I): -3.562 -0.313 ----- 1.532 1.998 0.487 RESID 125 (I): -4.090 0.405 ----- 0.010 1.951 -0.438 RESID 126 (K): -1.664 0.536 ----- 0.638 2.132 0.546 RESID 127 (V): 10.970 0.122 ----- 1.062 0.730 0.282 RESID 128 (R): 4.786 -0.051 ----- 1.134 -1.447 0.953 RESID 129 (F): 2.128 -0.077 ----- 0.064 -1.376 0.485 RESID 130 (T): -2.349 0.166 ----- 0.636 -0.474 0.202 RESID 131 (I): 1.976 ----- ----- 1.635 ----- -0.199 DATA CS_STAT_INFO N RMS: 3.560 ppm Count: 99 Average Difference: 0.558 +/- 3.534 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 114 Average Difference: 0.025 +/- 0.379 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: 1.305 ppm Count: 108 Average Difference: -0.330 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.496 ppm Count: 93 Average Difference: -0.401 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 101 Average Difference: -0.089 +/- 0.532 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.898 -0.658 RESID 3 (W): CB 29.900 29.900 31.283 -1.383 RESID 5 (L): CA 57.800 57.800 56.294 1.506 RESID 5 (L): CB 39.700 39.700 41.192 -1.492 RESID 6 (A): N 122.500 122.500 121.937 0.563 RESID 6 (A): HA 2.980 2.980 4.051 -1.071 RESID 6 (A): CA 54.700 54.700 55.331 -0.631 RESID 6 (A): CB 18.800 18.800 18.239 0.561 RESID 6 (A): H 8.150 8.150 7.784 0.366 RESID 7 (S): N 112.300 112.300 113.908 -1.608 RESID 7 (S): HA 3.660 3.660 4.145 -0.485 RESID 7 (S): CA 62.300 62.300 61.244 1.056 RESID 7 (S): H 7.910 7.910 7.760 0.150 RESID 8 (R): N 122.300 122.300 118.307 3.993 RESID 8 (R): HA 3.950 3.950 4.061 -0.111 RESID 8 (R): CA 58.600 58.600 58.045 0.555 RESID 8 (R): CB 29.800 29.800 30.062 -0.262 RESID 8 (R): H 7.390 7.390 7.619 -0.229 RESID 9 (A): N 121.500 121.500 123.139 -1.639 RESID 9 (A): HA 3.870 3.870 3.843 0.027 RESID 9 (A): CA 55.000 55.000 54.178 0.822 RESID 9 (A): CB 19.200 19.200 17.270 1.930 RESID 9 (A): H 7.720 7.720 8.601 -0.881 RESID 10 (L): N 119.000 119.000 119.147 -0.147 RESID 10 (L): HA 2.910 2.910 4.073 -1.163 RESID 10 (L): CA 57.600 57.600 57.549 0.051 RESID 10 (L): CB 40.000 40.000 41.373 -1.373 RESID 10 (L): H 7.940 7.940 7.495 0.445 RESID 11 (Q): N 119.300 119.300 119.028 0.272 RESID 11 (Q): HA 3.350 3.350 3.895 -0.545 RESID 11 (Q): CA 60.700 60.700 57.827 2.873 RESID 11 (Q): CB 28.000 28.000 27.452 0.548 RESID 11 (Q): H 7.390 7.390 8.219 -0.829 RESID 12 (K): N 116.200 116.200 120.046 -3.846 RESID 12 (K): HA 3.620 3.620 4.077 -0.457 RESID 12 (K): CA 58.300 58.300 58.379 -0.079 RESID 12 (K): CB 31.800 31.800 31.213 0.587 RESID 12 (K): H 7.470 7.470 7.636 -0.166 RESID 13 (A): N 121.700 121.700 122.990 -1.290 RESID 13 (A): HA 4.170 4.170 4.269 -0.099 RESID 13 (A): CA 55.400 55.400 55.206 0.194 RESID 13 (A): CB 19.600 19.600 18.496 1.104 RESID 13 (A): H 8.560 8.560 7.686 0.874 RESID 14 (T): N 108.700 108.700 116.080 -7.380 RESID 14 (T): HA 3.650 3.650 4.068 -0.418 RESID 14 (T): CA 66.500 66.500 66.864 -0.364 RESID 14 (T): CB 69.300 69.300 68.754 0.546 RESID 14 (T): H 8.210 8.210 8.370 -0.160 RESID 15 (V): N 122.600 122.600 122.039 0.561 RESID 15 (V): HA 3.400 3.400 3.931 -0.531 RESID 15 (V): CA 68.400 68.400 66.153 2.247 RESID 15 (V): CB 31.500 31.500 31.407 0.093 RESID 15 (V): H 7.570 7.570 8.320 -0.750 RESID 16 (E): N 117.400 117.400 120.608 -3.208 RESID 16 (E): HA 4.170 4.170 4.094 0.076 RESID 16 (E): CA 59.700 59.700 59.438 0.262 RESID 16 (E): CB 29.200 29.200 29.364 -0.164 RESID 16 (E): H 7.560 7.560 8.109 -0.549 RESID 17 (N): N 120.900 120.900 119.087 1.813 RESID 17 (N): HA 4.230 4.230 4.557 -0.327 RESID 17 (N): CA 57.200 57.200 56.518 0.682 RESID 17 (N): CB 37.900 37.900 38.439 -0.539 RESID 17 (N): H 8.150 8.150 8.295 -0.145 RESID 18 (L): N 119.500 119.500 119.492 0.008 RESID 18 (L): HA 3.920 3.920 4.168 -0.248 RESID 18 (L): CA 60.100 60.100 58.051 2.049 RESID 18 (L): CB 42.600 42.600 41.896 0.704 RESID 18 (L): H 8.500 8.500 8.030 0.470 RESID 19 (E): N 112.100 112.100 116.170 -4.070 RESID 19 (E): HA 4.600 4.600 4.088 0.512 RESID 19 (E): CA 58.700 58.700 58.495 0.205 RESID 19 (E): CB 30.200 30.200 29.560 0.640 RESID 19 (E): H 8.450 8.450 7.872 0.578 RESID 20 (S): N 110.300 110.300 114.879 -4.579 RESID 20 (S): HA 4.490 4.490 4.412 0.078 RESID 20 (S): CA 58.600 58.600 59.617 -1.017 RESID 20 (S): H 7.570 7.570 7.827 -0.257 RESID 21 (Y): N 125.300 125.300 124.751 0.549 RESID 21 (Y): HA 4.580 4.580 3.828 0.752 RESID 21 (Y): CA 57.700 57.700 56.168 1.532 RESID 21 (Y): CB 37.400 37.400 37.421 -0.021 RESID 21 (Y): H 7.560 7.560 7.935 -0.375 RESID 22 (Q): N 130.000 130.000 127.962 2.038 RESID 22 (Q): HA 3.850 3.850 3.797 0.053 RESID 22 (Q): CA 60.800 60.800 59.532 1.268 RESID 22 (Q): CB 26.300 26.300 25.912 0.388 RESID 22 (Q): H 8.710 8.710 7.980 0.730 RESID 23 (P): HA 4.010 4.010 4.391 -0.381 RESID 24 (L): N 112.400 112.400 120.090 -7.690 RESID 24 (L): HA 4.210 4.210 4.291 -0.081 RESID 24 (L): CA 57.300 57.300 56.949 0.351 RESID 24 (L): CB 43.100 43.100 41.771 1.329 RESID 24 (L): H 6.720 6.720 7.805 -1.085 RESID 25 (M): N 116.900 116.900 116.932 -0.032 RESID 25 (M): HA 4.510 4.510 4.305 0.205 RESID 25 (M): CA 55.900 55.900 57.815 -1.915 RESID 25 (M): CB 29.100 29.100 31.758 -2.658 RESID 25 (M): H 7.620 7.620 7.448 0.172 RESID 26 (E): N 116.100 116.100 118.063 -1.963 RESID 26 (E): HA 4.140 4.140 4.121 0.019 RESID 26 (E): CA 58.400 58.400 58.294 0.107 RESID 26 (E): CB 30.300 30.300 29.434 0.866 RESID 26 (E): H 8.060 8.060 7.590 0.470 RESID 27 (M): N 115.100 115.100 117.138 -2.038 RESID 27 (M): HA 4.450 4.450 4.332 0.118 RESID 27 (M): CA 57.000 57.000 57.946 -0.946 RESID 27 (M): CB 36.500 36.500 33.836 2.664 RESID 27 (M): H 7.920 7.920 7.427 0.493 RESID 28 (V): N 107.100 107.100 116.262 -9.162 RESID 28 (V): HA 4.710 4.710 4.385 0.325 RESID 28 (V): CA 58.600 58.600 59.815 -1.215 RESID 28 (V): CB 36.500 36.500 35.263 1.237 RESID 28 (V): H 7.180 7.180 7.976 -0.796 RESID 29 (N): N 115.300 115.300 124.767 -9.467 RESID 29 (N): HA 4.700 4.700 4.869 -0.169 RESID 29 (N): CA 55.800 55.800 54.019 1.781 RESID 29 (N): CB 40.400 40.400 39.619 0.781 RESID 29 (N): H 8.670 8.670 9.072 -0.402 RESID 30 (Q): N 108.900 108.900 120.005 -11.105 RESID 30 (Q): HA 4.620 4.620 4.556 0.064 RESID 30 (Q): CA 55.600 55.600 54.865 0.735 RESID 30 (Q): CB 30.400 30.400 28.197 2.204 RESID 30 (Q): H 7.190 7.190 8.422 -1.232 RESID 31 (V): N 122.000 122.000 121.944 0.056 RESID 31 (V): HA 4.910 4.910 4.682 0.228 RESID 31 (V): CA 62.600 62.600 61.554 1.046 RESID 31 (V): CB 33.800 33.800 31.970 1.830 RESID 31 (V): H 8.860 8.860 7.609 1.251 RESID 32 (T): N 119.200 119.200 123.269 -4.069 RESID 32 (T): HA 4.900 4.900 4.772 0.128 RESID 32 (T): CA 59.100 59.100 59.388 -0.288 RESID 32 (T): CB 70.100 70.100 71.107 -1.007 RESID 32 (T): H 8.910 8.910 8.828 0.082 RESID 33 (E): H 8.200 8.200 8.909 -0.710 RESID 35 (P): HA 4.120 4.120 4.479 -0.359 RESID 36 (G): N 111.100 111.100 112.394 -1.294 RESID 36 (G): CA 44.700 44.700 45.471 -0.771 RESID 36 (G): H 8.570 8.570 8.602 -0.032 RESID 37 (K): HA 3.820 3.820 4.237 -0.417 RESID 37 (K): CA 58.800 58.800 58.295 0.505 RESID 37 (K): CB 32.600 32.600 31.880 0.720 RESID 37 (K): H 7.070 7.070 8.051 -0.981 RESID 38 (D): N 116.100 116.100 119.488 -3.388 RESID 38 (D): HA 4.570 4.570 4.725 -0.155 RESID 38 (D): CA 53.500 53.500 53.962 -0.461 RESID 38 (D): CB 40.800 40.800 41.130 -0.330 RESID 38 (D): H 8.250 8.250 8.492 -0.242 RESID 39 (D): N 123.300 123.300 121.042 2.258 RESID 39 (D): HA 4.450 4.450 5.018 -0.568 RESID 39 (D): CA 53.500 53.500 52.653 0.847 RESID 39 (D): CB 39.300 39.300 42.072 -2.772 RESID 39 (D): H 7.070 7.070 7.949 -0.879 RESID 40 (P): HA 4.300 4.300 4.159 0.141 RESID 40 (P): CA 62.500 62.500 62.343 0.157 RESID 40 (P): CB 32.100 32.100 32.331 -0.232 RESID 41 (Y): N 122.700 122.700 119.378 3.322 RESID 41 (Y): HA 4.600 4.600 4.180 0.420 RESID 41 (Y): CA 55.100 55.100 54.956 0.144 RESID 41 (Y): CB 37.500 37.500 37.703 -0.202 RESID 41 (Y): H 8.200 8.200 8.121 0.079 RESID 42 (P): HA 5.600 5.600 4.824 0.776 RESID 42 (P): CA 62.500 62.500 62.598 -0.098 RESID 42 (P): CB 36.100 36.100 32.743 3.357 RESID 43 (Y): N 113.000 113.000 117.279 -4.279 RESID 43 (Y): HA 5.160 5.160 4.819 0.341 RESID 43 (Y): CA 57.700 57.700 55.886 1.813 RESID 43 (Y): CB 40.900 40.900 39.419 1.481 RESID 43 (Y): H 8.640 8.640 9.254 -0.614 RESID 44 (V): N 118.300 118.300 119.800 -1.500 RESID 44 (V): HA 5.500 5.500 4.938 0.562 RESID 44 (V): CA 60.800 60.800 60.578 0.222 RESID 44 (V): CB 35.300 35.300 35.466 -0.166 RESID 44 (V): H 8.210 8.210 8.027 0.183 RESID 45 (V): N 127.100 127.100 122.508 4.592 RESID 45 (V): HA 5.510 5.510 5.333 0.177 RESID 45 (V): CA 59.700 59.700 58.708 0.992 RESID 45 (V): CB 35.300 35.300 35.560 -0.260 RESID 45 (V): H 9.960 9.960 8.576 1.384 RESID 46 (I): N 126.500 126.500 123.467 3.033 RESID 46 (I): HA 3.990 3.990 4.836 -0.846 RESID 46 (I): CA 60.900 60.900 60.354 0.546 RESID 46 (I): CB 38.200 38.200 38.077 0.123 RESID 46 (I): H 8.160 8.160 8.351 -0.191 RESID 47 (G): N 116.200 116.200 113.635 2.565 RESID 47 (G): CA 44.900 44.900 45.124 -0.224 RESID 47 (G): H 8.100 8.100 8.858 -0.758 RESID 48 (D): N 118.000 118.000 118.677 -0.677 RESID 48 (D): HA 4.490 4.490 4.729 -0.239 RESID 48 (D): CA 54.900 54.900 53.559 1.341 RESID 48 (D): CB 42.500 42.500 43.647 -1.147 RESID 48 (D): H 8.150 8.150 8.265 -0.115 RESID 49 (Q): N 118.000 118.000 124.295 -6.295 RESID 49 (Q): HA 4.910 4.910 4.754 0.156 RESID 49 (Q): CA 55.000 55.000 54.926 0.074 RESID 49 (Q): CB 31.100 31.100 31.464 -0.364 RESID 49 (Q): H 8.400 8.400 8.682 -0.282 RESID 50 (S): N 115.900 115.900 116.774 -0.874 RESID 50 (S): CA 58.200 58.200 57.330 0.870 RESID 50 (S): CB 64.700 64.700 64.008 0.691 RESID 50 (S): H 8.770 8.770 8.463 0.307 RESID 53 (P): HA 4.300 4.300 4.528 -0.228 RESID 54 (F): N 126.200 126.200 119.805 6.395 RESID 54 (F): HA 4.860 4.860 4.753 0.107 RESID 54 (F): CA 53.100 53.100 57.120 -4.020 RESID 54 (F): CB 40.400 40.400 41.207 -0.807 RESID 54 (F): H 8.620 8.620 7.978 0.642 RESID 56 (T): HA 4.910 4.910 4.535 0.375 RESID 57 (K): N 123.900 123.900 122.305 1.595 RESID 57 (K): HA 4.670 4.670 4.386 0.284 RESID 57 (K): CA 56.900 56.900 55.791 1.109 RESID 57 (K): CB 31.400 31.400 34.427 -3.027 RESID 57 (K): H 8.760 8.760 8.499 0.261 RESID 58 (S): N 113.900 113.900 120.694 -6.794 RESID 58 (S): HA 4.690 4.690 4.567 0.123 RESID 58 (S): CA 55.000 55.000 58.444 -3.443 RESID 58 (S): CB 63.000 63.000 61.263 1.737 RESID 58 (S): H 8.400 8.400 8.669 -0.269 RESID 63 (N): N 117.100 117.100 115.180 1.920 RESID 63 (N): HA 5.660 5.660 5.191 0.469 RESID 63 (N): CA 53.100 53.100 52.005 1.095 RESID 63 (N): CB 41.400 41.400 40.650 0.750 RESID 63 (N): H 8.260 8.260 7.957 0.303 RESID 64 (I): N 120.300 120.300 122.682 -2.382 RESID 64 (I): HA 4.620 4.620 4.466 0.154 RESID 64 (I): CA 61.300 61.300 60.282 1.018 RESID 64 (I): CB 43.200 43.200 40.118 3.082 RESID 64 (I): H 8.910 8.910 8.734 0.176 RESID 65 (T): N 124.100 124.100 122.748 1.352 RESID 65 (T): HA 5.490 5.490 4.934 0.556 RESID 65 (T): CA 61.900 61.900 60.834 1.065 RESID 65 (T): CB 70.200 70.200 70.314 -0.114 RESID 65 (T): H 8.940 8.940 8.494 0.446 RESID 66 (M): N 126.700 126.700 126.911 -0.211 RESID 66 (M): HA 5.050 5.050 4.661 0.389 RESID 66 (M): CA 55.100 55.100 55.278 -0.178 RESID 66 (M): CB 38.100 38.100 36.846 1.254 RESID 66 (M): H 9.200 9.200 9.063 0.137 RESID 67 (D): N 123.500 123.500 123.648 -0.148 RESID 67 (D): HA 5.410 5.410 5.361 0.049 RESID 67 (D): CA 53.000 53.000 53.275 -0.275 RESID 67 (D): CB 43.500 43.500 45.602 -2.102 RESID 67 (D): H 7.720 7.720 8.045 -0.325 RESID 68 (F): N 116.900 116.900 118.415 -1.515 RESID 68 (F): HA 4.830 4.830 5.385 -0.555 RESID 68 (F): CA 57.000 57.000 54.069 2.931 RESID 68 (F): CB 43.000 43.000 40.743 2.257 RESID 68 (F): H 9.130 9.130 8.907 0.223 RESID 69 (H): N 120.400 120.400 120.967 -0.567 RESID 69 (H): HA 5.430 5.430 4.605 0.825 RESID 69 (H): CA 55.200 55.200 54.541 0.659 RESID 69 (H): CB 35.100 35.100 31.038 4.062 RESID 69 (H): H 9.350 9.350 9.116 0.234 RESID 70 (V): N 124.900 124.900 123.462 1.438 RESID 70 (V): HA 4.440 4.440 4.346 0.094 RESID 70 (V): CA 62.000 62.000 61.392 0.608 RESID 70 (V): CB 34.300 34.300 32.436 1.864 RESID 70 (V): H 9.610 9.610 8.251 1.359 RESID 71 (W): N 129.500 129.500 126.992 2.508 RESID 71 (W): HA 4.940 4.940 5.166 -0.226 RESID 71 (W): CA 55.800 55.800 55.132 0.668 RESID 71 (W): CB 31.000 31.000 33.476 -2.476 RESID 71 (W): H 8.790 8.790 9.402 -0.612 RESID 72 (G): CA 44.400 44.400 44.371 0.029 RESID 73 (G): N 105.500 105.500 107.332 -1.832 RESID 73 (G): CA 44.800 44.800 45.026 -0.226 RESID 73 (G): H 8.710 8.710 8.586 0.124 RESID 74 (T): N 114.200 114.200 115.061 -0.861 RESID 74 (T): HA 4.460 4.460 4.349 0.111 RESID 74 (T): CA 62.700 62.700 62.924 -0.224 RESID 74 (T): CB 70.000 70.000 69.117 0.883 RESID 74 (T): H 9.010 9.010 7.784 1.226 RESID 75 (T): N 110.800 110.800 116.673 -5.873 RESID 75 (T): CA 59.100 59.100 60.759 -1.659 RESID 75 (T): H 7.960 7.960 7.534 0.426 RESID 76 (R): CA 60.300 60.300 58.240 2.060 RESID 76 (R): CB 29.600 29.600 29.155 0.445 RESID 77 (A): N 120.500 120.500 122.499 -1.999 RESID 77 (A): HA 4.020 4.020 4.150 -0.130 RESID 77 (A): CA 55.400 55.400 54.026 1.375 RESID 77 (A): CB 18.700 18.700 18.082 0.618 RESID 77 (A): H 8.290 8.290 8.196 0.094 RESID 78 (E): N 118.800 118.800 119.717 -0.917 RESID 78 (E): HA 4.040 4.040 4.142 -0.102 RESID 78 (E): CA 59.700 59.700 59.393 0.307 RESID 78 (E): CB 30.500 30.500 29.369 1.131 RESID 78 (E): H 7.930 7.930 8.196 -0.266 RESID 79 (A): N 119.700 119.700 120.973 -1.273 RESID 79 (A): HA 3.880 3.880 4.005 -0.125 RESID 79 (A): CA 55.500 55.500 55.734 -0.234 RESID 79 (A): CB 18.400 18.400 18.059 0.341 RESID 79 (A): H 7.470 7.470 8.353 -0.883 RESID 80 (Q): N 120.700 120.700 118.211 2.489 RESID 80 (Q): HA 3.830 3.830 4.091 -0.261 RESID 80 (Q): CA 59.200 59.200 58.843 0.357 RESID 80 (Q): CB 28.700 28.700 28.345 0.356 RESID 80 (Q): H 8.690 8.690 8.009 0.681 RESID 81 (D): N 123.100 123.100 121.916 1.184 RESID 81 (D): HA 4.370 4.370 4.393 -0.023 RESID 81 (D): CA 58.500 58.500 57.753 0.747 RESID 81 (D): CB 40.300 40.300 40.645 -0.345 RESID 81 (D): H 8.480 8.480 8.112 0.368 RESID 82 (I): N 119.300 119.300 116.902 2.398 RESID 82 (I): HA 3.540 3.540 3.739 -0.199 RESID 82 (I): CA 66.700 66.700 64.961 1.739 RESID 82 (I): CB 38.500 38.500 37.407 1.093 RESID 82 (I): H 8.340 8.340 8.452 -0.112 RESID 83 (S): N 114.800 114.800 117.897 -3.097 RESID 83 (S): HA 4.560 4.560 4.097 0.463 RESID 83 (S): CA 63.500 63.500 62.450 1.050 RESID 83 (S): H 7.880 7.880 7.940 -0.060 RESID 84 (S): N 117.400 117.400 118.171 -0.771 RESID 84 (S): HA 4.400 4.400 4.236 0.164 RESID 84 (S): CA 58.100 58.100 62.121 -4.021 RESID 84 (S): H 8.320 8.320 8.107 0.213 RESID 85 (R): N 121.100 121.100 121.813 -0.713 RESID 85 (R): HA 4.090 4.090 4.331 -0.241 RESID 85 (R): CA 58.700 58.700 57.632 1.068 RESID 85 (R): H 7.780 7.780 8.521 -0.741 RESID 86 (V): N 121.200 121.200 121.142 0.058 RESID 86 (V): HA 3.360 3.360 3.540 -0.180 RESID 86 (V): CA 67.500 67.500 66.614 0.886 RESID 86 (V): CB 31.000 31.000 31.648 -0.648 RESID 86 (V): H 8.190 8.190 8.032 0.158 RESID 87 (L): N 117.500 117.500 120.863 -3.363 RESID 87 (L): HA 3.690 3.690 3.833 -0.143 RESID 87 (L): CA 58.300 58.300 58.507 -0.207 RESID 87 (L): CB 41.300 41.300 41.970 -0.670 RESID 87 (L): H 7.330 7.330 7.746 -0.416 RESID 88 (E): N 118.500 118.500 118.774 -0.274 RESID 88 (E): HA 3.620 3.620 3.807 -0.187 RESID 88 (E): CA 59.100 59.100 59.163 -0.063 RESID 88 (E): CB 30.600 30.600 29.550 1.050 RESID 88 (E): H 7.810 7.810 8.282 -0.472 RESID 89 (A): N 121.800 121.800 121.832 -0.032 RESID 89 (A): HA 3.060 3.060 3.849 -0.789 RESID 89 (A): CA 54.400 54.400 54.939 -0.539 RESID 89 (A): CB 20.200 20.200 18.409 1.791 RESID 89 (A): H 7.820 7.820 7.539 0.281 RESID 90 (L): N 113.600 113.600 115.458 -1.858 RESID 90 (L): HA 4.020 4.020 4.118 -0.098 RESID 90 (L): CA 57.200 57.200 57.090 0.110 RESID 90 (L): CB 43.700 43.700 42.064 1.636 RESID 90 (L): H 7.570 7.570 7.902 -0.332 RESID 91 (T): N 102.400 102.400 106.642 -4.242 RESID 91 (T): HA 4.510 4.510 4.560 -0.050 RESID 91 (T): CA 61.500 61.500 61.568 -0.068 RESID 91 (T): CB 71.300 71.300 68.900 2.400 RESID 91 (T): H 7.280 7.280 7.516 -0.236 RESID 92 (Y): N 123.600 123.600 123.312 0.288 RESID 92 (Y): HA 4.330 4.330 4.432 -0.102 RESID 92 (Y): CA 59.700 59.700 59.185 0.515 RESID 92 (Y): CB 37.600 37.600 39.198 -1.598 RESID 92 (Y): H 7.900 7.900 7.565 0.335 RESID 93 (K): N 117.500 117.500 120.183 -2.683 RESID 93 (K): HA 4.550 4.550 4.505 0.045 RESID 93 (K): CA 53.700 53.700 52.235 1.465 RESID 93 (K): CB 33.500 33.500 33.875 -0.375 RESID 93 (K): H 7.000 7.000 7.529 -0.529 RESID 94 (P): HA 4.370 4.370 4.495 -0.125 RESID 94 (P): CA 63.600 63.600 62.336 1.264 RESID 94 (P): CB 32.700 32.700 32.728 -0.028 RESID 95 (L): N 125.400 125.400 121.983 3.417 RESID 95 (L): HA 4.620 4.620 4.671 -0.051 RESID 95 (L): CA 53.800 53.800 53.977 -0.177 RESID 95 (L): CB 43.600 43.600 40.126 3.474 RESID 95 (L): H 8.380 8.380 8.724 -0.344 RESID 96 (M): N 123.100 123.100 121.213 1.887 RESID 96 (M): HA 5.480 5.480 5.513 -0.033 RESID 96 (M): CA 55.200 55.200 55.017 0.183 RESID 96 (M): CB 37.200 37.200 37.583 -0.383 RESID 96 (M): H 8.480 8.480 8.342 0.138 RESID 97 (F): N 122.900 122.900 124.248 -1.348 RESID 97 (F): HA 4.390 4.390 4.936 -0.546 RESID 97 (F): CA 60.300 60.300 57.399 2.901 RESID 97 (F): CB 43.100 43.100 41.221 1.879 RESID 97 (F): H 8.640 8.640 8.777 -0.137 RESID 98 (E): N 125.300 125.300 126.667 -1.367 RESID 98 (E): HA 3.430 3.430 3.829 -0.399 RESID 98 (E): CA 58.200 58.200 56.571 1.629 RESID 98 (E): CB 28.400 28.400 27.413 0.987 RESID 98 (E): H 8.640 8.640 9.055 -0.415 RESID 99 (G): N 107.100 107.100 104.241 2.859 RESID 99 (G): CA 45.700 45.700 44.929 0.770 RESID 99 (G): H 8.250 8.250 8.229 0.021 RESID 100 (F): N 120.200 120.200 123.183 -2.983 RESID 100 (F): HA 4.730 4.730 4.663 0.067 RESID 100 (F): CA 57.900 57.900 56.938 0.962 RESID 100 (F): CB 43.000 43.000 40.205 2.796 RESID 100 (F): H 8.310 8.310 7.393 0.917 RESID 101 (T): N 116.100 116.100 123.399 -7.299 RESID 101 (T): HA 4.970 4.970 5.012 -0.042 RESID 101 (T): CA 61.900 61.900 61.393 0.507 RESID 101 (T): CB 71.400 71.400 69.811 1.589 RESID 101 (T): H 8.250 8.250 7.856 0.394 RESID 102 (F): N 123.200 123.200 123.114 0.086 RESID 102 (F): HA 5.610 5.610 4.740 0.870 RESID 102 (F): CA 55.600 55.600 55.969 -0.369 RESID 102 (F): CB 42.600 42.600 41.537 1.063 RESID 102 (F): H 8.840 8.840 8.398 0.442 RESID 103 (V): N 120.000 120.000 121.970 -1.970 RESID 103 (V): HA 4.500 4.500 4.478 0.022 RESID 103 (V): CA 61.200 61.200 61.099 0.101 RESID 103 (V): CB 35.200 35.200 33.129 2.071 RESID 103 (V): H 8.460 8.460 8.301 0.159 RESID 104 (A): N 130.400 130.400 130.806 -0.406 RESID 104 (A): HA 3.840 3.840 4.196 -0.356 RESID 104 (A): CA 52.400 52.400 51.446 0.954 RESID 104 (A): CB 17.800 17.800 19.716 -1.916 RESID 104 (A): H 9.210 9.210 8.737 0.473 RESID 105 (K): N 127.100 127.100 125.016 2.084 RESID 105 (K): HA 4.230 4.230 4.477 -0.247 RESID 105 (K): CA 56.200 56.200 55.182 1.018 RESID 105 (K): H 8.670 8.670 8.645 0.025 RESID 112 (V): HA 4.500 4.500 4.108 0.392 RESID 112 (V): CA 62.200 62.200 61.505 0.695 RESID 112 (V): CB 33.500 33.500 31.128 2.373 RESID 113 (I): N 125.200 125.200 127.200 -2.000 RESID 113 (I): HA 4.520 4.520 4.407 0.113 RESID 113 (I): CA 59.900 59.900 60.064 -0.164 RESID 113 (I): CB 41.700 41.700 40.646 1.054 RESID 113 (I): H 8.760 8.760 8.144 0.616 RESID 114 (T): N 119.000 119.000 119.010 -0.010 RESID 114 (T): HA 4.560 4.560 4.516 0.044 RESID 114 (T): CA 62.300 62.300 61.762 0.538 RESID 114 (T): CB 69.400 69.400 69.483 -0.083 RESID 114 (T): H 8.380 8.380 8.248 0.132 RESID 115 (D): N 126.200 126.200 125.762 0.438 RESID 115 (D): HA 4.650 4.650 4.815 -0.165 RESID 115 (D): CA 54.500 54.500 53.288 1.212 RESID 115 (D): CB 43.300 43.300 43.208 0.092 RESID 115 (D): H 8.920 8.920 8.582 0.338 RESID 116 (T): HA 3.990 3.990 4.218 -0.228 RESID 116 (T): CA 64.800 64.800 64.473 0.327 RESID 116 (T): CB 69.200 69.200 68.867 0.333 RESID 117 (D): N 120.500 120.500 120.807 -0.307 RESID 117 (D): CA 54.800 54.800 54.175 0.625 RESID 117 (D): CB 39.700 39.700 40.849 -1.149 RESID 117 (D): H 8.360 8.360 8.110 0.250 RESID 118 (G): N 108.600 108.600 109.601 -1.001 RESID 118 (G): CA 45.800 45.800 45.182 0.618 RESID 118 (G): H 8.310 8.310 7.771 0.539 RESID 119 (V): N 118.600 118.600 119.611 -1.011 RESID 119 (V): HA 4.200 4.200 4.277 -0.077 RESID 119 (V): CA 63.200 63.200 61.164 2.036 RESID 119 (V): CB 36.000 36.000 33.434 2.566 RESID 119 (V): H 8.500 8.500 7.808 0.692 RESID 120 (T): N 123.300 123.300 121.440 1.860 RESID 120 (T): HA 4.030 4.030 4.366 -0.336 RESID 120 (T): CA 64.800 64.800 63.250 1.550 RESID 120 (T): CB 68.400 68.400 69.515 -1.115 RESID 120 (T): H 9.700 9.700 8.395 1.305 RESID 121 (K): N 125.500 125.500 126.179 -0.679 RESID 121 (K): HA 4.550 4.550 4.725 -0.175 RESID 121 (K): CA 54.300 54.300 55.473 -1.173 RESID 121 (K): H 8.650 8.650 8.508 0.142 RESID 122 (H): N 121.400 121.400 120.052 1.348 RESID 122 (H): HA 5.080 5.080 5.231 -0.151 RESID 122 (H): CA 51.600 51.600 54.193 -2.593 RESID 122 (H): CB 31.600 31.600 31.940 -0.340 RESID 122 (H): H 8.580 8.580 8.421 0.159 RESID 123 (G): N 114.000 114.000 111.202 2.798 RESID 123 (G): CA 44.200 44.200 44.455 -0.255 RESID 123 (G): H 10.010 10.010 8.402 1.608 RESID 124 (I): N 124.000 124.000 124.416 -0.416 RESID 124 (I): HA 4.480 4.480 4.493 -0.013 RESID 124 (I): CA 60.700 60.700 58.761 1.939 RESID 124 (I): CB 41.100 41.100 39.989 1.111 RESID 124 (I): H 8.740 8.740 8.038 0.702 RESID 125 (I): N 126.200 126.200 130.925 -4.725 RESID 125 (I): HA 4.780 4.780 4.412 0.368 RESID 125 (I): CA 60.100 60.100 60.290 -0.190 RESID 125 (I): CB 41.800 41.800 39.541 2.260 RESID 125 (I): H 8.640 8.640 8.750 -0.110 RESID 126 (K): N 126.300 126.300 129.173 -2.873 RESID 126 (K): HA 5.410 5.410 4.972 0.438 RESID 126 (K): CA 55.600 55.600 55.078 0.522 RESID 126 (K): CB 36.100 36.100 35.033 1.067 RESID 126 (K): H 8.990 8.990 8.582 0.408 RESID 127 (V): N 126.300 126.300 123.444 2.856 RESID 127 (V): HA 4.560 4.560 4.476 0.084 RESID 127 (V): CA 61.100 61.100 59.510 1.590 RESID 127 (V): CB 36.000 36.000 35.722 0.278 RESID 127 (V): H 8.880 8.880 8.766 0.114 RESID 128 (R): N 126.600 126.600 123.773 2.827 RESID 128 (R): HA 4.960 4.960 5.289 -0.329 RESID 128 (R): CA 55.600 55.600 53.573 2.027 RESID 128 (R): CB 32.600 32.600 32.461 0.139 RESID 128 (R): H 8.720 8.720 7.853 0.867 RESID 129 (F): N 125.700 125.700 120.647 5.053 RESID 129 (F): HA 5.610 5.610 5.593 0.017 RESID 129 (F): CA 56.600 56.600 56.101 0.499 RESID 129 (F): CB 42.400 42.400 42.402 -0.002 RESID 129 (F): H 9.720 9.720 9.310 0.410 RESID 130 (T): N 114.700 114.700 117.979 -3.279 RESID 130 (T): HA 5.070 5.070 4.972 0.098 RESID 130 (T): CA 61.800 61.800 61.778 0.022 RESID 130 (T): CB 71.100 71.100 71.520 -0.420 RESID 130 (T): H 9.100 9.100 9.049 0.051 RESID 131 (I): N 123.000 123.000 120.861 2.139 RESID 131 (I): CA 61.400 61.400 60.030 1.370 RESID 131 (I): H 8.400 8.400 8.102 0.298 N HA C CA CB H RESID 5 (L): ----- ----- ----- 1.506 -1.492 ----- RESID 6 (A): 0.563 -1.071 ----- -0.631 0.561 0.366 RESID 7 (S): -1.608 -0.485 ----- 1.056 ----- 0.150 RESID 8 (R): 3.993 -0.111 ----- 0.555 -0.262 -0.229 RESID 9 (A): -1.639 0.027 ----- 0.822 1.930 -0.881 RESID 10 (L): -0.147 -1.163 ----- 0.051 -1.373 0.445 RESID 11 (Q): 0.272 -0.545 ----- 2.873 0.548 -0.829 RESID 12 (K): -3.846 -0.457 ----- -0.079 0.587 -0.166 RESID 13 (A): -1.290 -0.099 ----- 0.194 1.104 0.874 RESID 14 (T): -7.380 -0.418 ----- -0.364 0.546 -0.160 RESID 15 (V): 0.561 -0.531 ----- 2.247 0.093 -0.750 RESID 16 (E): -3.208 0.076 ----- 0.262 -0.164 -0.549 RESID 17 (N): 1.813 -0.327 ----- 0.682 -0.539 -0.145 RESID 18 (L): 0.008 -0.248 ----- 2.049 0.704 0.470 RESID 19 (E): -4.070 0.512 ----- 0.205 0.640 0.578 RESID 20 (S): -4.579 0.078 ----- -1.017 ----- -0.257 RESID 21 (Y): 0.549 0.752 ----- 1.532 -0.021 -0.375 RESID 22 (Q): 2.038 0.053 ----- 1.268 0.388 0.730 RESID 23 (P): ----- -0.381 ----- ----- ----- ----- RESID 24 (L): -7.690 -0.081 ----- 0.351 1.329 -1.085 RESID 25 (M): -0.032 0.205 ----- -1.915 -2.658 0.172 RESID 26 (E): -1.963 0.019 ----- 0.107 0.866 0.470 RESID 27 (M): -2.038 0.118 ----- -0.946 2.664 0.493 RESID 28 (V): -9.162 0.325 ----- -1.215 1.237 -0.796 RESID 29 (N): -9.467 -0.169 ----- 1.781 0.781 -0.402 RESID 30 (Q): -11.105 0.064 ----- 0.735 2.204 -1.232 RESID 31 (V): 0.056 0.228 ----- 1.046 1.830 1.251 RESID 32 (T): -4.069 0.128 ----- -0.288 -1.007 0.082 RESID 33 (E): ----- ----- ----- ----- ----- -0.710 RESID 35 (P): ----- -0.359 ----- ----- ----- ----- RESID 36 (G): -1.294 ----- ----- -0.771 ----- -0.032 RESID 37 (K): ----- -0.417 ----- 0.505 0.720 -0.981 RESID 38 (D): -3.388 -0.155 ----- -0.461 -0.330 -0.242 RESID 39 (D): 2.258 -0.568 ----- 0.847 -2.772 -0.879 RESID 40 (P): ----- 0.141 ----- 0.157 -0.232 ----- RESID 41 (Y): 3.322 0.420 ----- 0.144 -0.202 0.079 RESID 42 (P): ----- 0.776 ----- -0.098 3.357 ----- RESID 43 (Y): -4.279 0.341 ----- 1.813 1.481 -0.614 RESID 44 (V): -1.500 0.562 ----- 0.222 -0.166 0.183 RESID 45 (V): 4.592 0.177 ----- 0.992 -0.260 1.384 RESID 46 (I): 3.033 -0.846 ----- 0.546 0.123 -0.191 RESID 47 (G): 2.565 ----- ----- -0.224 ----- -0.758 RESID 48 (D): -0.677 -0.239 ----- 1.341 -1.147 -0.115 RESID 49 (Q): -6.295 0.156 ----- 0.074 -0.364 -0.282 RESID 50 (S): -0.874 ----- ----- 0.870 0.691 0.307 RESID 53 (P): ----- -0.228 ----- ----- ----- ----- RESID 54 (F): 6.395 0.107 ----- -4.020 -0.807 0.642 RESID 56 (T): ----- 0.375 ----- ----- ----- ----- RESID 57 (K): 1.595 0.284 ----- 1.109 -3.027 0.261 RESID 58 (S): -6.794 0.123 ----- -3.443 1.737 -0.269 RESID 63 (N): 1.920 0.469 ----- 1.095 0.750 0.303 RESID 64 (I): -2.382 0.154 ----- 1.018 3.082 0.176 RESID 65 (T): 1.352 0.556 ----- 1.065 -0.114 0.446 RESID 66 (M): -0.211 0.389 ----- -0.178 1.254 0.137 RESID 67 (D): -0.148 0.049 ----- -0.275 -2.102 -0.325 RESID 68 (F): -1.515 -0.555 ----- 2.931 2.257 0.223 RESID 69 (H): -0.567 0.825 ----- 0.659 4.062 0.234 RESID 70 (V): 1.438 0.094 ----- 0.608 1.864 1.359 RESID 71 (W): 2.508 -0.226 ----- 0.668 -2.476 -0.612 RESID 72 (G): ----- ----- ----- 0.029 ----- ----- RESID 73 (G): -1.832 ----- ----- -0.226 ----- 0.124 RESID 74 (T): -0.861 0.111 ----- -0.224 0.883 1.226 RESID 75 (T): -5.873 ----- ----- -1.659 ----- 0.426 RESID 76 (R): ----- ----- ----- 2.060 0.445 ----- RESID 77 (A): -1.999 -0.130 ----- 1.375 0.618 0.094 RESID 78 (E): -0.917 -0.102 ----- 0.307 1.131 -0.266 RESID 79 (A): -1.273 -0.125 ----- -0.234 0.341 -0.883 RESID 80 (Q): 2.489 -0.261 ----- 0.357 0.356 0.681 RESID 81 (D): 1.184 -0.023 ----- 0.747 -0.345 0.368 RESID 82 (I): 2.398 -0.199 ----- 1.739 1.093 -0.112 RESID 83 (S): -3.097 0.463 ----- 1.050 ----- -0.060 RESID 84 (S): -0.771 0.164 ----- -4.021 ----- 0.213 RESID 85 (R): -0.713 -0.241 ----- 1.068 ----- -0.741 RESID 86 (V): 0.058 -0.180 ----- 0.886 -0.648 0.158 RESID 87 (L): -3.363 -0.143 ----- -0.207 -0.670 -0.416 RESID 88 (E): -0.274 -0.187 ----- -0.063 1.050 -0.472 RESID 89 (A): -0.032 -0.789 ----- -0.539 1.791 0.281 RESID 90 (L): -1.858 -0.098 ----- 0.110 1.636 -0.332 RESID 91 (T): -4.242 -0.050 ----- -0.068 2.400 -0.236 RESID 92 (Y): 0.288 -0.102 ----- 0.515 -1.598 0.335 RESID 93 (K): -2.683 0.045 ----- 1.465 -0.375 -0.529 RESID 94 (P): ----- -0.125 ----- 1.264 -0.028 ----- RESID 95 (L): 3.417 -0.051 ----- -0.177 3.474 -0.344 RESID 96 (M): 1.887 -0.033 ----- 0.183 -0.383 0.138 RESID 97 (F): -1.348 -0.546 ----- 2.901 1.879 -0.137 RESID 98 (E): -1.367 -0.399 ----- 1.629 0.987 -0.415 RESID 99 (G): 2.859 ----- ----- 0.770 ----- 0.021 RESID 100 (F): -2.983 0.067 ----- 0.962 2.796 0.917 RESID 101 (T): -7.299 -0.042 ----- 0.507 1.589 0.394 RESID 102 (F): 0.086 0.870 ----- -0.369 1.063 0.442 RESID 103 (V): -1.970 0.022 ----- 0.101 2.071 0.159 RESID 104 (A): -0.406 -0.356 ----- 0.954 -1.916 0.473 RESID 105 (K): 2.084 -0.247 ----- 1.018 ----- 0.025 RESID 112 (V): ----- 0.392 ----- 0.695 2.373 ----- RESID 113 (I): -2.000 0.113 ----- -0.164 1.054 0.616 RESID 114 (T): -0.010 0.044 ----- 0.538 -0.083 0.132 RESID 115 (D): 0.438 -0.165 ----- 1.212 0.092 0.338 RESID 116 (T): ----- -0.228 ----- 0.327 0.333 ----- RESID 117 (D): -0.307 ----- ----- 0.625 -1.149 0.250 RESID 118 (G): -1.001 ----- ----- 0.618 ----- 0.539 RESID 119 (V): -1.011 -0.077 ----- 2.036 2.566 0.692 RESID 120 (T): 1.860 -0.336 ----- 1.550 -1.115 1.305 RESID 121 (K): -0.679 -0.175 ----- -1.173 ----- 0.142 RESID 122 (H): 1.348 -0.151 ----- -2.593 -0.340 0.159 RESID 123 (G): 2.798 ----- ----- -0.255 ----- 1.608 RESID 124 (I): -0.416 -0.013 ----- 1.939 1.111 0.702 RESID 125 (I): -4.725 0.368 ----- -0.190 2.260 -0.110 RESID 126 (K): -2.873 0.438 ----- 0.522 1.067 0.408 RESID 127 (V): 2.856 0.084 ----- 1.590 0.278 0.114 RESID 128 (R): 2.827 -0.329 ----- 2.027 0.139 0.867 RESID 129 (F): 5.053 0.017 ----- 0.499 -0.002 0.410 RESID 130 (T): -3.279 0.098 ----- 0.022 -0.420 0.051 RESID 131 (I): 2.139 ----- ----- 1.370 ----- 0.298 DATA CS_STAT_INFO N RMS: 3.307 ppm Count: 99 Average Difference: 0.887 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 114 Average Difference: 0.025 +/- 0.414 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: 1.265 ppm Count: 108 Average Difference: -0.421 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 93 Average Difference: -0.476 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 101 Average Difference: -0.079 +/- 0.570 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 5.265 -1.025 RESID 3 (W): CB 29.900 29.900 29.737 0.163 RESID 5 (L): CA 57.800 57.800 56.904 0.896 RESID 5 (L): CB 39.700 39.700 41.864 -2.163 RESID 6 (A): N 122.500 122.500 122.308 0.192 RESID 6 (A): HA 2.980 2.980 4.068 -1.088 RESID 6 (A): CA 54.700 54.700 55.318 -0.618 RESID 6 (A): CB 18.800 18.800 18.093 0.707 RESID 6 (A): H 8.150 8.150 8.009 0.141 RESID 7 (S): N 112.300 112.300 113.432 -1.132 RESID 7 (S): HA 3.660 3.660 4.297 -0.637 RESID 7 (S): CA 62.300 62.300 61.933 0.367 RESID 7 (S): H 7.910 7.910 8.411 -0.501 RESID 8 (R): N 122.300 122.300 120.519 1.781 RESID 8 (R): HA 3.950 3.950 4.023 -0.073 RESID 8 (R): CA 58.600 58.600 58.682 -0.082 RESID 8 (R): CB 29.800 29.800 30.233 -0.433 RESID 8 (R): H 7.390 7.390 7.617 -0.227 RESID 9 (A): N 121.500 121.500 122.544 -1.044 RESID 9 (A): HA 3.870 3.870 3.707 0.163 RESID 9 (A): CA 55.000 55.000 54.440 0.560 RESID 9 (A): CB 19.200 19.200 17.504 1.696 RESID 9 (A): H 7.720 7.720 7.968 -0.248 RESID 10 (L): N 119.000 119.000 117.529 1.471 RESID 10 (L): HA 2.910 2.910 4.066 -1.156 RESID 10 (L): CA 57.600 57.600 56.591 1.009 RESID 10 (L): CB 40.000 40.000 39.736 0.264 RESID 10 (L): H 7.940 7.940 7.469 0.471 RESID 11 (Q): N 119.300 119.300 119.490 -0.190 RESID 11 (Q): HA 3.350 3.350 3.920 -0.570 RESID 11 (Q): CA 60.700 60.700 58.825 1.875 RESID 11 (Q): CB 28.000 28.000 28.456 -0.456 RESID 11 (Q): H 7.390 7.390 8.169 -0.779 RESID 12 (K): N 116.200 116.200 119.739 -3.539 RESID 12 (K): HA 3.620 3.620 4.068 -0.448 RESID 12 (K): CA 58.300 58.300 58.674 -0.374 RESID 12 (K): CB 31.800 31.800 31.340 0.460 RESID 12 (K): H 7.470 7.470 7.569 -0.099 RESID 13 (A): N 121.700 121.700 122.249 -0.549 RESID 13 (A): HA 4.170 4.170 4.219 -0.049 RESID 13 (A): CA 55.400 55.400 55.100 0.300 RESID 13 (A): CB 19.600 19.600 18.438 1.162 RESID 13 (A): H 8.560 8.560 7.988 0.572 RESID 14 (T): N 108.700 108.700 116.874 -8.174 RESID 14 (T): HA 3.650 3.650 3.997 -0.347 RESID 14 (T): CA 66.500 66.500 67.106 -0.606 RESID 14 (T): CB 69.300 69.300 68.794 0.506 RESID 14 (T): H 8.210 8.210 8.205 0.005 RESID 15 (V): N 122.600 122.600 121.316 1.284 RESID 15 (V): HA 3.400 3.400 3.724 -0.324 RESID 15 (V): CA 68.400 68.400 66.228 2.172 RESID 15 (V): CB 31.500 31.500 31.804 -0.304 RESID 15 (V): H 7.570 7.570 8.417 -0.847 RESID 16 (E): N 117.400 117.400 120.226 -2.826 RESID 16 (E): HA 4.170 4.170 4.079 0.091 RESID 16 (E): CA 59.700 59.700 59.323 0.377 RESID 16 (E): CB 29.200 29.200 29.301 -0.101 RESID 16 (E): H 7.560 7.560 8.219 -0.659 RESID 17 (N): N 120.900 120.900 119.105 1.795 RESID 17 (N): HA 4.230 4.230 4.597 -0.367 RESID 17 (N): CA 57.200 57.200 55.953 1.247 RESID 17 (N): CB 37.900 37.900 38.144 -0.244 RESID 17 (N): H 8.150 8.150 7.993 0.157 RESID 18 (L): N 119.500 119.500 119.329 0.171 RESID 18 (L): HA 3.920 3.920 4.072 -0.152 RESID 18 (L): CA 60.100 60.100 57.928 2.172 RESID 18 (L): CB 42.600 42.600 41.791 0.809 RESID 18 (L): H 8.500 8.500 8.182 0.318 RESID 19 (E): N 112.100 112.100 116.068 -3.968 RESID 19 (E): HA 4.600 4.600 4.171 0.429 RESID 19 (E): CA 58.700 58.700 58.043 0.657 RESID 19 (E): CB 30.200 30.200 29.678 0.522 RESID 19 (E): H 8.450 8.450 8.078 0.372 RESID 20 (S): N 110.300 110.300 115.009 -4.709 RESID 20 (S): HA 4.490 4.490 4.507 -0.017 RESID 20 (S): CA 58.600 58.600 60.270 -1.670 RESID 20 (S): H 7.570 7.570 7.786 -0.216 RESID 21 (Y): N 125.300 125.300 125.373 -0.073 RESID 21 (Y): HA 4.580 4.580 4.082 0.498 RESID 21 (Y): CA 57.700 57.700 55.775 1.925 RESID 21 (Y): CB 37.400 37.400 38.064 -0.664 RESID 21 (Y): H 7.560 7.560 8.059 -0.499 RESID 22 (Q): N 130.000 130.000 128.398 1.602 RESID 22 (Q): HA 3.850 3.850 3.849 0.001 RESID 22 (Q): CA 60.800 60.800 59.853 0.946 RESID 22 (Q): CB 26.300 26.300 25.369 0.931 RESID 22 (Q): H 8.710 8.710 8.473 0.237 RESID 23 (P): HA 4.010 4.010 4.109 -0.099 RESID 24 (L): N 112.400 112.400 117.731 -5.331 RESID 24 (L): HA 4.210 4.210 4.223 -0.013 RESID 24 (L): CA 57.300 57.300 57.030 0.270 RESID 24 (L): CB 43.100 43.100 42.056 1.044 RESID 24 (L): H 6.720 6.720 7.412 -0.692 RESID 25 (M): N 116.900 116.900 115.634 1.266 RESID 25 (M): HA 4.510 4.510 4.228 0.282 RESID 25 (M): CA 55.900 55.900 58.307 -2.407 RESID 25 (M): CB 29.100 29.100 32.209 -3.109 RESID 25 (M): H 7.620 7.620 8.069 -0.449 RESID 26 (E): N 116.100 116.100 119.174 -3.074 RESID 26 (E): HA 4.140 4.140 4.178 -0.038 RESID 26 (E): CA 58.400 58.400 58.146 0.254 RESID 26 (E): CB 30.300 30.300 29.665 0.635 RESID 26 (E): H 8.060 8.060 7.756 0.304 RESID 27 (M): N 115.100 115.100 116.359 -1.259 RESID 27 (M): HA 4.450 4.450 4.499 -0.049 RESID 27 (M): CA 57.000 57.000 55.157 1.843 RESID 27 (M): CB 36.500 36.500 34.407 2.093 RESID 27 (M): H 7.920 7.920 7.435 0.485 RESID 28 (V): N 107.100 107.100 114.736 -7.636 RESID 28 (V): HA 4.710 4.710 4.714 -0.004 RESID 28 (V): CA 58.600 58.600 59.996 -1.396 RESID 28 (V): CB 36.500 36.500 34.575 1.925 RESID 28 (V): H 7.180 7.180 7.709 -0.529 RESID 29 (N): N 115.300 115.300 120.593 -5.293 RESID 29 (N): HA 4.700 4.700 4.776 -0.076 RESID 29 (N): CA 55.800 55.800 53.641 2.159 RESID 29 (N): CB 40.400 40.400 39.634 0.766 RESID 29 (N): H 8.670 8.670 8.620 0.050 RESID 30 (Q): N 108.900 108.900 118.260 -9.360 RESID 30 (Q): HA 4.620 4.620 4.542 0.078 RESID 30 (Q): CA 55.600 55.600 54.352 1.248 RESID 30 (Q): CB 30.400 30.400 29.326 1.074 RESID 30 (Q): H 7.190 7.190 8.150 -0.960 RESID 31 (V): N 122.000 122.000 121.983 0.017 RESID 31 (V): HA 4.910 4.910 4.901 0.009 RESID 31 (V): CA 62.600 62.600 62.110 0.490 RESID 31 (V): CB 33.800 33.800 30.866 2.934 RESID 31 (V): H 8.860 8.860 8.174 0.686 RESID 32 (T): N 119.200 119.200 121.257 -2.057 RESID 32 (T): HA 4.900 4.900 4.733 0.167 RESID 32 (T): CA 59.100 59.100 59.846 -0.746 RESID 32 (T): CB 70.100 70.100 70.671 -0.572 RESID 32 (T): H 8.910 8.910 8.835 0.075 RESID 33 (E): H 8.200 8.200 9.019 -0.819 RESID 35 (P): HA 4.120 4.120 4.583 -0.463 RESID 36 (G): N 111.100 111.100 111.983 -0.883 RESID 36 (G): CA 44.700 44.700 45.886 -1.186 RESID 36 (G): H 8.570 8.570 8.836 -0.266 RESID 37 (K): HA 3.820 3.820 4.276 -0.456 RESID 37 (K): CA 58.800 58.800 58.783 0.017 RESID 37 (K): CB 32.600 32.600 31.503 1.097 RESID 37 (K): H 7.070 7.070 7.741 -0.671 RESID 38 (D): N 116.100 116.100 114.720 1.380 RESID 38 (D): HA 4.570 4.570 4.863 -0.293 RESID 38 (D): CA 53.500 53.500 52.497 1.003 RESID 38 (D): CB 40.800 40.800 40.420 0.380 RESID 38 (D): H 8.250 8.250 8.102 0.148 RESID 39 (D): N 123.300 123.300 121.636 1.664 RESID 39 (D): HA 4.450 4.450 4.734 -0.284 RESID 39 (D): CA 53.500 53.500 51.756 1.744 RESID 39 (D): CB 39.300 39.300 42.496 -3.196 RESID 39 (D): H 7.070 7.070 7.732 -0.662 RESID 40 (P): HA 4.300 4.300 4.071 0.229 RESID 40 (P): CA 62.500 62.500 62.587 -0.087 RESID 40 (P): CB 32.100 32.100 32.611 -0.512 RESID 41 (Y): N 122.700 122.700 118.382 4.318 RESID 41 (Y): HA 4.600 4.600 4.859 -0.259 RESID 41 (Y): CA 55.100 55.100 57.691 -2.591 RESID 41 (Y): CB 37.500 37.500 37.931 -0.431 RESID 41 (Y): H 8.200 8.200 8.326 -0.126 RESID 42 (P): HA 5.600 5.600 5.120 0.480 RESID 42 (P): CA 62.500 62.500 62.562 -0.062 RESID 42 (P): CB 36.100 36.100 32.850 3.250 RESID 43 (Y): N 113.000 113.000 116.486 -3.486 RESID 43 (Y): HA 5.160 5.160 4.851 0.309 RESID 43 (Y): CA 57.700 57.700 57.580 0.120 RESID 43 (Y): CB 40.900 40.900 40.457 0.443 RESID 43 (Y): H 8.640 8.640 9.116 -0.476 RESID 44 (V): N 118.300 118.300 120.284 -1.984 RESID 44 (V): HA 5.500 5.500 4.888 0.612 RESID 44 (V): CA 60.800 60.800 60.622 0.178 RESID 44 (V): CB 35.300 35.300 35.293 0.007 RESID 44 (V): H 8.210 8.210 8.185 0.025 RESID 45 (V): N 127.100 127.100 122.577 4.523 RESID 45 (V): HA 5.510 5.510 5.318 0.192 RESID 45 (V): CA 59.700 59.700 59.173 0.527 RESID 45 (V): CB 35.300 35.300 35.063 0.237 RESID 45 (V): H 9.960 9.960 8.410 1.550 RESID 46 (I): N 126.500 126.500 124.961 1.539 RESID 46 (I): HA 3.990 3.990 4.599 -0.609 RESID 46 (I): CA 60.900 60.900 60.855 0.046 RESID 46 (I): CB 38.200 38.200 36.781 1.419 RESID 46 (I): H 8.160 8.160 7.964 0.196 RESID 47 (G): N 116.200 116.200 114.555 1.645 RESID 47 (G): CA 44.900 44.900 45.509 -0.609 RESID 47 (G): H 8.100 8.100 8.555 -0.455 RESID 48 (D): N 118.000 118.000 118.677 -0.677 RESID 48 (D): HA 4.490 4.490 5.106 -0.616 RESID 48 (D): CA 54.900 54.900 53.387 1.513 RESID 48 (D): CB 42.500 42.500 42.976 -0.476 RESID 48 (D): H 8.150 8.150 8.275 -0.125 RESID 49 (Q): N 118.000 118.000 124.294 -6.294 RESID 49 (Q): HA 4.910 4.910 4.708 0.202 RESID 49 (Q): CA 55.000 55.000 54.687 0.313 RESID 49 (Q): CB 31.100 31.100 31.601 -0.500 RESID 49 (Q): H 8.400 8.400 8.557 -0.157 RESID 50 (S): N 115.900 115.900 115.123 0.777 RESID 50 (S): CA 58.200 58.200 58.481 -0.281 RESID 50 (S): CB 64.700 64.700 62.651 2.049 RESID 50 (S): H 8.770 8.770 8.437 0.333 RESID 53 (P): HA 4.300 4.300 4.576 -0.276 RESID 54 (F): N 126.200 126.200 126.236 -0.036 RESID 54 (F): HA 4.860 4.860 4.743 0.117 RESID 54 (F): CA 53.100 53.100 57.160 -4.060 RESID 54 (F): CB 40.400 40.400 40.617 -0.217 RESID 54 (F): H 8.620 8.620 8.733 -0.113 RESID 56 (T): HA 4.910 4.910 4.293 0.617 RESID 57 (K): N 123.900 123.900 119.345 4.555 RESID 57 (K): HA 4.670 4.670 4.618 0.052 RESID 57 (K): CA 56.900 56.900 55.488 1.412 RESID 57 (K): CB 31.400 31.400 33.594 -2.194 RESID 57 (K): H 8.760 8.760 8.234 0.526 RESID 58 (S): N 113.900 113.900 114.884 -0.984 RESID 58 (S): HA 4.690 4.690 4.682 0.008 RESID 58 (S): CA 55.000 55.000 57.909 -2.909 RESID 58 (S): CB 63.000 63.000 64.183 -1.183 RESID 58 (S): H 8.400 8.400 8.274 0.126 RESID 63 (N): N 117.100 117.100 118.351 -1.251 RESID 63 (N): HA 5.660 5.660 5.378 0.282 RESID 63 (N): CA 53.100 53.100 52.026 1.074 RESID 63 (N): CB 41.400 41.400 41.713 -0.313 RESID 63 (N): H 8.260 8.260 8.038 0.222 RESID 64 (I): N 120.300 120.300 121.843 -1.543 RESID 64 (I): HA 4.620 4.620 4.512 0.108 RESID 64 (I): CA 61.300 61.300 59.151 2.149 RESID 64 (I): CB 43.200 43.200 38.714 4.486 RESID 64 (I): H 8.910 8.910 8.811 0.099 RESID 65 (T): N 124.100 124.100 119.684 4.416 RESID 65 (T): HA 5.490 5.490 4.560 0.930 RESID 65 (T): CA 61.900 61.900 60.635 1.265 RESID 65 (T): CB 70.200 70.200 69.934 0.266 RESID 65 (T): H 8.940 8.940 8.423 0.517 RESID 66 (M): N 126.700 126.700 122.772 3.928 RESID 66 (M): HA 5.050 5.050 4.787 0.263 RESID 66 (M): CA 55.100 55.100 54.825 0.275 RESID 66 (M): CB 38.100 38.100 36.533 1.567 RESID 66 (M): H 9.200 9.200 8.948 0.252 RESID 67 (D): N 123.500 123.500 121.841 1.659 RESID 67 (D): HA 5.410 5.410 5.451 -0.041 RESID 67 (D): CA 53.000 53.000 52.691 0.309 RESID 67 (D): CB 43.500 43.500 44.749 -1.250 RESID 67 (D): H 7.720 7.720 8.022 -0.302 RESID 68 (F): N 116.900 116.900 116.704 0.196 RESID 68 (F): HA 4.830 4.830 5.338 -0.508 RESID 68 (F): CA 57.000 57.000 55.028 1.972 RESID 68 (F): CB 43.000 43.000 41.438 1.562 RESID 68 (F): H 9.130 9.130 8.738 0.392 RESID 69 (H): N 120.400 120.400 119.602 0.798 RESID 69 (H): HA 5.430 5.430 4.872 0.558 RESID 69 (H): CA 55.200 55.200 54.615 0.585 RESID 69 (H): CB 35.100 35.100 31.828 3.272 RESID 69 (H): H 9.350 9.350 9.323 0.027 RESID 70 (V): N 124.900 124.900 124.052 0.848 RESID 70 (V): HA 4.440 4.440 4.543 -0.103 RESID 70 (V): CA 62.000 62.000 60.121 1.879 RESID 70 (V): CB 34.300 34.300 34.032 0.268 RESID 70 (V): H 9.610 9.610 8.719 0.891 RESID 71 (W): N 129.500 129.500 128.067 1.433 RESID 71 (W): HA 4.940 4.940 5.161 -0.221 RESID 71 (W): CA 55.800 55.800 55.128 0.672 RESID 71 (W): CB 31.000 31.000 32.851 -1.851 RESID 71 (W): H 8.790 8.790 9.161 -0.371 RESID 72 (G): CA 44.400 44.400 44.743 -0.343 RESID 73 (G): N 105.500 105.500 108.883 -3.383 RESID 73 (G): CA 44.800 44.800 45.758 -0.958 RESID 73 (G): H 8.710 8.710 8.200 0.510 RESID 74 (T): N 114.200 114.200 117.879 -3.679 RESID 74 (T): HA 4.460 4.460 4.502 -0.042 RESID 74 (T): CA 62.700 62.700 62.700 -0.000 RESID 74 (T): CB 70.000 70.000 70.887 -0.887 RESID 74 (T): H 9.010 9.010 7.845 1.165 RESID 75 (T): N 110.800 110.800 116.407 -5.607 RESID 75 (T): CA 59.100 59.100 61.304 -2.204 RESID 75 (T): H 7.960 7.960 7.669 0.291 RESID 76 (R): CA 60.300 60.300 59.213 1.087 RESID 76 (R): CB 29.600 29.600 30.398 -0.798 RESID 77 (A): N 120.500 120.500 120.064 0.436 RESID 77 (A): HA 4.020 4.020 4.132 -0.112 RESID 77 (A): CA 55.400 55.400 54.850 0.550 RESID 77 (A): CB 18.700 18.700 18.409 0.291 RESID 77 (A): H 8.290 8.290 8.413 -0.123 RESID 78 (E): N 118.800 118.800 118.075 0.725 RESID 78 (E): HA 4.040 4.040 4.079 -0.039 RESID 78 (E): CA 59.700 59.700 58.977 0.723 RESID 78 (E): CB 30.500 30.500 29.111 1.389 RESID 78 (E): H 7.930 7.930 7.981 -0.051 RESID 79 (A): N 119.700 119.700 121.809 -2.109 RESID 79 (A): HA 3.880 3.880 4.072 -0.192 RESID 79 (A): CA 55.500 55.500 55.656 -0.156 RESID 79 (A): CB 18.400 18.400 18.363 0.037 RESID 79 (A): H 7.470 7.470 7.700 -0.230 RESID 80 (Q): N 120.700 120.700 117.782 2.918 RESID 80 (Q): HA 3.830 3.830 4.231 -0.401 RESID 80 (Q): CA 59.200 59.200 57.683 1.517 RESID 80 (Q): CB 28.700 28.700 28.051 0.649 RESID 80 (Q): H 8.690 8.690 7.869 0.821 RESID 81 (D): N 123.100 123.100 121.805 1.295 RESID 81 (D): HA 4.370 4.370 4.451 -0.081 RESID 81 (D): CA 58.500 58.500 57.393 1.107 RESID 81 (D): CB 40.300 40.300 40.552 -0.252 RESID 81 (D): H 8.480 8.480 7.972 0.508 RESID 82 (I): N 119.300 119.300 116.213 3.087 RESID 82 (I): HA 3.540 3.540 3.917 -0.377 RESID 82 (I): CA 66.700 66.700 64.969 1.731 RESID 82 (I): CB 38.500 38.500 37.915 0.585 RESID 82 (I): H 8.340 8.340 8.384 -0.044 RESID 83 (S): N 114.800 114.800 117.918 -3.118 RESID 83 (S): HA 4.560 4.560 4.144 0.416 RESID 83 (S): CA 63.500 63.500 62.087 1.413 RESID 83 (S): H 7.880 7.880 8.255 -0.375 RESID 84 (S): N 117.400 117.400 119.780 -2.380 RESID 84 (S): HA 4.400 4.400 4.197 0.203 RESID 84 (S): CA 58.100 58.100 62.102 -4.002 RESID 84 (S): H 8.320 8.320 8.281 0.039 RESID 85 (R): N 121.100 121.100 120.901 0.199 RESID 85 (R): HA 4.090 4.090 4.332 -0.242 RESID 85 (R): CA 58.700 58.700 58.312 0.388 RESID 85 (R): H 7.780 7.780 7.900 -0.120 RESID 86 (V): N 121.200 121.200 120.984 0.216 RESID 86 (V): HA 3.360 3.360 3.688 -0.328 RESID 86 (V): CA 67.500 67.500 66.235 1.265 RESID 86 (V): CB 31.000 31.000 31.671 -0.671 RESID 86 (V): H 8.190 8.190 7.999 0.191 RESID 87 (L): N 117.500 117.500 119.638 -2.138 RESID 87 (L): HA 3.690 3.690 3.942 -0.252 RESID 87 (L): CA 58.300 58.300 58.175 0.125 RESID 87 (L): CB 41.300 41.300 41.114 0.187 RESID 87 (L): H 7.330 7.330 7.906 -0.576 RESID 88 (E): N 118.500 118.500 119.858 -1.358 RESID 88 (E): HA 3.620 3.620 3.969 -0.349 RESID 88 (E): CA 59.100 59.100 58.932 0.168 RESID 88 (E): CB 30.600 30.600 29.201 1.399 RESID 88 (E): H 7.810 7.810 7.882 -0.072 RESID 89 (A): N 121.800 121.800 121.051 0.749 RESID 89 (A): HA 3.060 3.060 3.806 -0.746 RESID 89 (A): CA 54.400 54.400 54.858 -0.458 RESID 89 (A): CB 20.200 20.200 18.901 1.299 RESID 89 (A): H 7.820 7.820 7.716 0.104 RESID 90 (L): N 113.600 113.600 118.117 -4.517 RESID 90 (L): HA 4.020 4.020 3.978 0.042 RESID 90 (L): CA 57.200 57.200 58.280 -1.080 RESID 90 (L): CB 43.700 43.700 42.052 1.648 RESID 90 (L): H 7.570 7.570 8.146 -0.576 RESID 91 (T): N 102.400 102.400 108.844 -6.444 RESID 91 (T): HA 4.510 4.510 4.415 0.095 RESID 91 (T): CA 61.500 61.500 62.813 -1.313 RESID 91 (T): CB 71.300 71.300 68.599 2.701 RESID 91 (T): H 7.280 7.280 7.603 -0.323 RESID 92 (Y): N 123.600 123.600 122.636 0.964 RESID 92 (Y): HA 4.330 4.330 4.310 0.020 RESID 92 (Y): CA 59.700 59.700 59.843 -0.143 RESID 92 (Y): CB 37.600 37.600 39.446 -1.846 RESID 92 (Y): H 7.900 7.900 7.489 0.411 RESID 93 (K): N 117.500 117.500 120.559 -3.059 RESID 93 (K): HA 4.550 4.550 4.455 0.095 RESID 93 (K): CA 53.700 53.700 52.332 1.368 RESID 93 (K): CB 33.500 33.500 33.612 -0.112 RESID 93 (K): H 7.000 7.000 7.505 -0.505 RESID 94 (P): HA 4.370 4.370 4.484 -0.114 RESID 94 (P): CA 63.600 63.600 62.053 1.547 RESID 94 (P): CB 32.700 32.700 32.920 -0.220 RESID 95 (L): N 125.400 125.400 121.083 4.317 RESID 95 (L): HA 4.620 4.620 4.435 0.185 RESID 95 (L): CA 53.800 53.800 54.641 -0.841 RESID 95 (L): CB 43.600 43.600 40.869 2.731 RESID 95 (L): H 8.380 8.380 8.606 -0.226 RESID 96 (M): N 123.100 123.100 123.845 -0.745 RESID 96 (M): HA 5.480 5.480 5.548 -0.068 RESID 96 (M): CA 55.200 55.200 54.624 0.576 RESID 96 (M): CB 37.200 37.200 36.989 0.211 RESID 96 (M): H 8.480 8.480 8.225 0.255 RESID 97 (F): N 122.900 122.900 125.392 -2.492 RESID 97 (F): HA 4.390 4.390 5.031 -0.641 RESID 97 (F): CA 60.300 60.300 57.696 2.604 RESID 97 (F): CB 43.100 43.100 41.589 1.512 RESID 97 (F): H 8.640 8.640 9.434 -0.794 RESID 98 (E): N 125.300 125.300 126.405 -1.105 RESID 98 (E): HA 3.430 3.430 3.756 -0.326 RESID 98 (E): CA 58.200 58.200 56.560 1.640 RESID 98 (E): CB 28.400 28.400 28.005 0.395 RESID 98 (E): H 8.640 8.640 8.991 -0.351 RESID 99 (G): N 107.100 107.100 102.311 4.789 RESID 99 (G): CA 45.700 45.700 44.988 0.712 RESID 99 (G): H 8.250 8.250 8.097 0.153 RESID 100 (F): N 120.200 120.200 123.532 -3.332 RESID 100 (F): HA 4.730 4.730 4.559 0.171 RESID 100 (F): CA 57.900 57.900 56.845 1.055 RESID 100 (F): CB 43.000 43.000 39.657 3.343 RESID 100 (F): H 8.310 8.310 7.803 0.507 RESID 101 (T): N 116.100 116.100 116.013 0.087 RESID 101 (T): HA 4.970 4.970 5.143 -0.173 RESID 101 (T): CA 61.900 61.900 60.923 0.977 RESID 101 (T): CB 71.400 71.400 70.438 0.962 RESID 101 (T): H 8.250 8.250 8.371 -0.121 RESID 102 (F): N 123.200 123.200 120.442 2.758 RESID 102 (F): HA 5.610 5.610 4.858 0.752 RESID 102 (F): CA 55.600 55.600 56.067 -0.467 RESID 102 (F): CB 42.600 42.600 41.770 0.830 RESID 102 (F): H 8.840 8.840 8.360 0.480 RESID 103 (V): N 120.000 120.000 123.116 -3.116 RESID 103 (V): HA 4.500 4.500 4.446 0.054 RESID 103 (V): CA 61.200 61.200 61.290 -0.090 RESID 103 (V): CB 35.200 35.200 33.771 1.429 RESID 103 (V): H 8.460 8.460 8.374 0.086 RESID 104 (A): N 130.400 130.400 131.488 -1.088 RESID 104 (A): HA 3.840 3.840 4.671 -0.831 RESID 104 (A): CA 52.400 52.400 51.808 0.592 RESID 104 (A): CB 17.800 17.800 19.815 -2.015 RESID 104 (A): H 9.210 9.210 8.851 0.359 RESID 105 (K): N 127.100 127.100 126.380 0.720 RESID 105 (K): HA 4.230 4.230 4.455 -0.225 RESID 105 (K): CA 56.200 56.200 56.342 -0.142 RESID 105 (K): H 8.670 8.670 8.708 -0.038 RESID 112 (V): HA 4.500 4.500 4.434 0.066 RESID 112 (V): CA 62.200 62.200 60.973 1.227 RESID 112 (V): CB 33.500 33.500 33.622 -0.122 RESID 113 (I): N 125.200 125.200 126.101 -0.901 RESID 113 (I): HA 4.520 4.520 4.302 0.218 RESID 113 (I): CA 59.900 59.900 60.467 -0.567 RESID 113 (I): CB 41.700 41.700 39.762 1.938 RESID 113 (I): H 8.760 8.760 8.265 0.495 RESID 114 (T): N 119.000 119.000 121.972 -2.972 RESID 114 (T): HA 4.560 4.560 4.494 0.066 RESID 114 (T): CA 62.300 62.300 62.153 0.147 RESID 114 (T): CB 69.400 69.400 69.332 0.069 RESID 114 (T): H 8.380 8.380 8.396 -0.016 RESID 115 (D): N 126.200 126.200 127.944 -1.744 RESID 115 (D): HA 4.650 4.650 4.935 -0.285 RESID 115 (D): CA 54.500 54.500 53.420 1.080 RESID 115 (D): CB 43.300 43.300 43.102 0.198 RESID 115 (D): H 8.920 8.920 8.617 0.303 RESID 116 (T): HA 3.990 3.990 3.979 0.011 RESID 116 (T): CA 64.800 64.800 64.774 0.026 RESID 116 (T): CB 69.200 69.200 68.971 0.229 RESID 117 (D): N 120.500 120.500 119.376 1.124 RESID 117 (D): CA 54.800 54.800 53.861 0.939 RESID 117 (D): CB 39.700 39.700 40.663 -0.963 RESID 117 (D): H 8.360 8.360 8.108 0.252 RESID 118 (G): N 108.600 108.600 109.852 -1.252 RESID 118 (G): CA 45.800 45.800 45.063 0.737 RESID 118 (G): H 8.310 8.310 8.259 0.051 RESID 119 (V): N 118.600 118.600 120.492 -1.892 RESID 119 (V): HA 4.200 4.200 4.073 0.127 RESID 119 (V): CA 63.200 63.200 62.182 1.018 RESID 119 (V): CB 36.000 36.000 31.128 4.872 RESID 119 (V): H 8.500 8.500 7.736 0.764 RESID 120 (T): N 123.300 123.300 124.797 -1.497 RESID 120 (T): HA 4.030 4.030 4.140 -0.110 RESID 120 (T): CA 64.800 64.800 63.448 1.352 RESID 120 (T): CB 68.400 68.400 69.053 -0.653 RESID 120 (T): H 9.700 9.700 8.545 1.155 RESID 121 (K): N 125.500 125.500 128.774 -3.274 RESID 121 (K): HA 4.550 4.550 4.518 0.032 RESID 121 (K): CA 54.300 54.300 55.354 -1.054 RESID 121 (K): H 8.650 8.650 8.679 -0.029 RESID 122 (H): N 121.400 121.400 120.012 1.388 RESID 122 (H): HA 5.080 5.080 5.226 -0.146 RESID 122 (H): CA 51.600 51.600 53.877 -2.277 RESID 122 (H): CB 31.600 31.600 32.727 -1.127 RESID 122 (H): H 8.580 8.580 8.104 0.476 RESID 123 (G): N 114.000 114.000 108.689 5.311 RESID 123 (G): CA 44.200 44.200 44.334 -0.134 RESID 123 (G): H 10.010 10.010 8.966 1.044 RESID 124 (I): N 124.000 124.000 125.356 -1.356 RESID 124 (I): HA 4.480 4.480 4.414 0.066 RESID 124 (I): CA 60.700 60.700 59.599 1.101 RESID 124 (I): CB 41.100 41.100 38.609 2.491 RESID 124 (I): H 8.740 8.740 8.527 0.213 RESID 125 (I): N 126.200 126.200 130.083 -3.883 RESID 125 (I): HA 4.780 4.780 4.444 0.336 RESID 125 (I): CA 60.100 60.100 60.263 -0.163 RESID 125 (I): CB 41.800 41.800 40.239 1.561 RESID 125 (I): H 8.640 8.640 8.774 -0.134 RESID 126 (K): N 126.300 126.300 128.094 -1.794 RESID 126 (K): HA 5.410 5.410 5.014 0.396 RESID 126 (K): CA 55.600 55.600 54.802 0.798 RESID 126 (K): CB 36.100 36.100 34.928 1.172 RESID 126 (K): H 8.990 8.990 8.508 0.482 RESID 127 (V): N 126.300 126.300 124.072 2.228 RESID 127 (V): HA 4.560 4.560 4.679 -0.119 RESID 127 (V): CA 61.100 61.100 60.270 0.830 RESID 127 (V): CB 36.000 36.000 36.914 -0.914 RESID 127 (V): H 8.880 8.880 8.931 -0.051 RESID 128 (R): N 126.600 126.600 119.771 6.829 RESID 128 (R): HA 4.960 4.960 4.348 0.612 RESID 128 (R): CA 55.600 55.600 53.886 1.714 RESID 128 (R): CB 32.600 32.600 33.120 -0.520 RESID 128 (R): H 8.720 8.720 8.118 0.602 RESID 129 (F): N 125.700 125.700 120.042 5.658 RESID 129 (F): HA 5.610 5.610 5.531 0.079 RESID 129 (F): CA 56.600 56.600 55.693 0.907 RESID 129 (F): CB 42.400 42.400 41.786 0.614 RESID 129 (F): H 9.720 9.720 8.164 1.556 RESID 130 (T): N 114.700 114.700 118.806 -4.106 RESID 130 (T): HA 5.070 5.070 4.870 0.200 RESID 130 (T): CA 61.800 61.800 62.184 -0.384 RESID 130 (T): CB 71.100 71.100 70.246 0.855 RESID 130 (T): H 9.100 9.100 9.126 -0.026 RESID 131 (I): N 123.000 123.000 122.389 0.611 RESID 131 (I): CA 61.400 61.400 59.865 1.535 RESID 131 (I): H 8.400 8.400 8.120 0.280 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.896 -2.163 ----- RESID 6 (A): 0.192 -1.088 ----- -0.618 0.707 0.141 RESID 7 (S): -1.132 -0.637 ----- 0.367 ----- -0.501 RESID 8 (R): 1.781 -0.073 ----- -0.082 -0.433 -0.227 RESID 9 (A): -1.044 0.163 ----- 0.560 1.696 -0.248 RESID 10 (L): 1.471 -1.156 ----- 1.009 0.264 0.471 RESID 11 (Q): -0.190 -0.570 ----- 1.875 -0.456 -0.779 RESID 12 (K): -3.539 -0.448 ----- -0.374 0.460 -0.099 RESID 13 (A): -0.549 -0.049 ----- 0.300 1.162 0.572 RESID 14 (T): -8.174 -0.347 ----- -0.606 0.506 0.005 RESID 15 (V): 1.284 -0.324 ----- 2.172 -0.304 -0.847 RESID 16 (E): -2.826 0.091 ----- 0.377 -0.101 -0.659 RESID 17 (N): 1.795 -0.367 ----- 1.247 -0.244 0.157 RESID 18 (L): 0.171 -0.152 ----- 2.172 0.809 0.318 RESID 19 (E): -3.968 0.429 ----- 0.657 0.522 0.372 RESID 20 (S): -4.709 -0.017 ----- -1.670 ----- -0.216 RESID 21 (Y): -0.073 0.498 ----- 1.925 -0.664 -0.499 RESID 22 (Q): 1.602 0.001 ----- 0.946 0.931 0.237 RESID 23 (P): ----- -0.099 ----- ----- ----- ----- RESID 24 (L): -5.331 -0.013 ----- 0.270 1.044 -0.692 RESID 25 (M): 1.266 0.282 ----- -2.407 -3.109 -0.449 RESID 26 (E): -3.074 -0.038 ----- 0.254 0.635 0.304 RESID 27 (M): -1.259 -0.049 ----- 1.843 2.093 0.485 RESID 28 (V): -7.636 -0.004 ----- -1.396 1.925 -0.529 RESID 29 (N): -5.293 -0.076 ----- 2.159 0.766 0.050 RESID 30 (Q): -9.360 0.078 ----- 1.248 1.074 -0.960 RESID 31 (V): 0.017 0.009 ----- 0.490 2.934 0.686 RESID 32 (T): -2.057 0.167 ----- -0.746 -0.572 0.075 RESID 33 (E): ----- ----- ----- ----- ----- -0.819 RESID 35 (P): ----- -0.463 ----- ----- ----- ----- RESID 36 (G): -0.883 ----- ----- -1.186 ----- -0.266 RESID 37 (K): ----- -0.456 ----- 0.017 1.097 -0.671 RESID 38 (D): 1.380 -0.293 ----- 1.003 0.380 0.148 RESID 39 (D): 1.664 -0.284 ----- 1.744 -3.196 -0.662 RESID 40 (P): ----- 0.229 ----- -0.087 -0.512 ----- RESID 41 (Y): 4.318 -0.259 ----- -2.591 -0.431 -0.126 RESID 42 (P): ----- 0.480 ----- -0.062 3.250 ----- RESID 43 (Y): -3.486 0.309 ----- 0.120 0.443 -0.476 RESID 44 (V): -1.984 0.612 ----- 0.178 0.007 0.025 RESID 45 (V): 4.523 0.192 ----- 0.527 0.237 1.550 RESID 46 (I): 1.539 -0.609 ----- 0.046 1.419 0.196 RESID 47 (G): 1.645 ----- ----- -0.609 ----- -0.455 RESID 48 (D): -0.677 -0.616 ----- 1.513 -0.476 -0.125 RESID 49 (Q): -6.294 0.202 ----- 0.313 -0.500 -0.157 RESID 50 (S): 0.777 ----- ----- -0.281 2.049 0.333 RESID 53 (P): ----- -0.276 ----- ----- ----- ----- RESID 54 (F): -0.036 0.117 ----- -4.060 -0.217 -0.113 RESID 56 (T): ----- 0.617 ----- ----- ----- ----- RESID 57 (K): 4.555 0.052 ----- 1.412 -2.194 0.526 RESID 58 (S): -0.984 0.008 ----- -2.909 -1.183 0.126 RESID 63 (N): -1.251 0.282 ----- 1.074 -0.313 0.222 RESID 64 (I): -1.543 0.108 ----- 2.149 4.486 0.099 RESID 65 (T): 4.416 0.930 ----- 1.265 0.266 0.517 RESID 66 (M): 3.928 0.263 ----- 0.275 1.567 0.252 RESID 67 (D): 1.659 -0.041 ----- 0.309 -1.250 -0.302 RESID 68 (F): 0.196 -0.508 ----- 1.972 1.562 0.392 RESID 69 (H): 0.798 0.558 ----- 0.585 3.272 0.027 RESID 70 (V): 0.848 -0.103 ----- 1.879 0.268 0.891 RESID 71 (W): 1.433 -0.221 ----- 0.672 -1.851 -0.371 RESID 72 (G): ----- ----- ----- -0.343 ----- ----- RESID 73 (G): -3.383 ----- ----- -0.958 ----- 0.510 RESID 74 (T): -3.679 -0.042 ----- -0.000 -0.887 1.165 RESID 75 (T): -5.607 ----- ----- -2.204 ----- 0.291 RESID 76 (R): ----- ----- ----- 1.087 -0.798 ----- RESID 77 (A): 0.436 -0.112 ----- 0.550 0.291 -0.123 RESID 78 (E): 0.725 -0.039 ----- 0.723 1.389 -0.051 RESID 79 (A): -2.109 -0.192 ----- -0.156 0.037 -0.230 RESID 80 (Q): 2.918 -0.401 ----- 1.517 0.649 0.821 RESID 81 (D): 1.295 -0.081 ----- 1.107 -0.252 0.508 RESID 82 (I): 3.087 -0.377 ----- 1.731 0.585 -0.044 RESID 83 (S): -3.118 0.416 ----- 1.413 ----- -0.375 RESID 84 (S): -2.380 0.203 ----- -4.002 ----- 0.039 RESID 85 (R): 0.199 -0.242 ----- 0.388 ----- -0.120 RESID 86 (V): 0.216 -0.328 ----- 1.265 -0.671 0.191 RESID 87 (L): -2.138 -0.252 ----- 0.125 0.187 -0.576 RESID 88 (E): -1.358 -0.349 ----- 0.168 1.399 -0.072 RESID 89 (A): 0.749 -0.746 ----- -0.458 1.299 0.104 RESID 90 (L): -4.517 0.042 ----- -1.080 1.648 -0.576 RESID 91 (T): -6.444 0.095 ----- -1.313 2.701 -0.323 RESID 92 (Y): 0.964 0.020 ----- -0.143 -1.846 0.411 RESID 93 (K): -3.059 0.095 ----- 1.368 -0.112 -0.505 RESID 94 (P): ----- -0.114 ----- 1.547 -0.220 ----- RESID 95 (L): 4.317 0.185 ----- -0.841 2.731 -0.226 RESID 96 (M): -0.745 -0.068 ----- 0.576 0.211 0.255 RESID 97 (F): -2.492 -0.641 ----- 2.604 1.512 -0.794 RESID 98 (E): -1.105 -0.326 ----- 1.640 0.395 -0.351 RESID 99 (G): 4.789 ----- ----- 0.712 ----- 0.153 RESID 100 (F): -3.332 0.171 ----- 1.055 3.343 0.507 RESID 101 (T): 0.087 -0.173 ----- 0.977 0.962 -0.121 RESID 102 (F): 2.758 0.752 ----- -0.467 0.830 0.480 RESID 103 (V): -3.116 0.054 ----- -0.090 1.429 0.086 RESID 104 (A): -1.088 -0.831 ----- 0.592 -2.015 0.359 RESID 105 (K): 0.720 -0.225 ----- -0.142 ----- -0.038 RESID 112 (V): ----- 0.066 ----- 1.227 -0.122 ----- RESID 113 (I): -0.901 0.218 ----- -0.567 1.938 0.495 RESID 114 (T): -2.972 0.066 ----- 0.147 0.069 -0.016 RESID 115 (D): -1.744 -0.285 ----- 1.080 0.198 0.303 RESID 116 (T): ----- 0.011 ----- 0.026 0.229 ----- RESID 117 (D): 1.124 ----- ----- 0.939 -0.963 0.252 RESID 118 (G): -1.252 ----- ----- 0.737 ----- 0.051 RESID 119 (V): -1.892 0.127 ----- 1.018 4.872 0.764 RESID 120 (T): -1.497 -0.110 ----- 1.352 -0.653 1.155 RESID 121 (K): -3.274 0.032 ----- -1.054 ----- -0.029 RESID 122 (H): 1.388 -0.146 ----- -2.277 -1.127 0.476 RESID 123 (G): 5.311 ----- ----- -0.134 ----- 1.044 RESID 124 (I): -1.356 0.066 ----- 1.101 2.491 0.213 RESID 125 (I): -3.883 0.336 ----- -0.163 1.561 -0.134 RESID 126 (K): -1.794 0.396 ----- 0.798 1.172 0.482 RESID 127 (V): 2.228 -0.119 ----- 0.830 -0.914 -0.051 RESID 128 (R): 6.829 0.612 ----- 1.714 -0.520 0.602 RESID 129 (F): 5.658 0.079 ----- 0.907 0.614 1.556 RESID 130 (T): -4.106 0.200 ----- -0.384 0.855 -0.026 RESID 131 (I): 0.611 ----- ----- 1.535 ----- 0.280 DATA CS_STAT_INFO N RMS: 3.133 ppm Count: 99 Average Difference: 0.627 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 114 Average Difference: 0.022 +/- 0.410 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: 1.290 ppm Count: 108 Average Difference: -0.333 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 93 Average Difference: -0.455 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 101 Average Difference: -0.066 +/- 0.496 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.751 -0.511 RESID 3 (W): CB 29.900 29.900 30.107 -0.207 RESID 5 (L): CA 57.800 57.800 57.077 0.723 RESID 5 (L): CB 39.700 39.700 40.453 -0.753 RESID 6 (A): N 122.500 122.500 121.672 0.828 RESID 6 (A): HA 2.980 2.980 4.309 -1.329 RESID 6 (A): CA 54.700 54.700 55.203 -0.503 RESID 6 (A): CB 18.800 18.800 17.287 1.513 RESID 6 (A): H 8.150 8.150 8.152 -0.002 RESID 7 (S): N 112.300 112.300 114.974 -2.674 RESID 7 (S): HA 3.660 3.660 4.033 -0.373 RESID 7 (S): CA 62.300 62.300 61.018 1.282 RESID 7 (S): H 7.910 7.910 8.024 -0.114 RESID 8 (R): N 122.300 122.300 119.530 2.770 RESID 8 (R): HA 3.950 3.950 4.043 -0.093 RESID 8 (R): CA 58.600 58.600 58.031 0.569 RESID 8 (R): CB 29.800 29.800 30.026 -0.226 RESID 8 (R): H 7.390 7.390 8.264 -0.874 RESID 9 (A): N 121.500 121.500 123.381 -1.881 RESID 9 (A): HA 3.870 3.870 3.803 0.067 RESID 9 (A): CA 55.000 55.000 54.313 0.687 RESID 9 (A): CB 19.200 19.200 17.364 1.836 RESID 9 (A): H 7.720 7.720 7.445 0.275 RESID 10 (L): N 119.000 119.000 119.648 -0.648 RESID 10 (L): HA 2.910 2.910 3.909 -0.999 RESID 10 (L): CA 57.600 57.600 58.056 -0.456 RESID 10 (L): CB 40.000 40.000 40.490 -0.490 RESID 10 (L): H 7.940 7.940 7.568 0.372 RESID 11 (Q): N 119.300 119.300 118.050 1.250 RESID 11 (Q): HA 3.350 3.350 3.928 -0.578 RESID 11 (Q): CA 60.700 60.700 58.896 1.804 RESID 11 (Q): CB 28.000 28.000 28.137 -0.136 RESID 11 (Q): H 7.390 7.390 8.004 -0.614 RESID 12 (K): N 116.200 116.200 120.490 -4.290 RESID 12 (K): HA 3.620 3.620 4.316 -0.696 RESID 12 (K): CA 58.300 58.300 58.644 -0.344 RESID 12 (K): CB 31.800 31.800 31.341 0.459 RESID 12 (K): H 7.470 7.470 7.458 0.012 RESID 13 (A): N 121.700 121.700 122.234 -0.534 RESID 13 (A): HA 4.170 4.170 4.187 -0.017 RESID 13 (A): CA 55.400 55.400 55.084 0.317 RESID 13 (A): CB 19.600 19.600 18.620 0.980 RESID 13 (A): H 8.560 8.560 8.248 0.312 RESID 14 (T): N 108.700 108.700 117.110 -8.410 RESID 14 (T): HA 3.650 3.650 4.081 -0.431 RESID 14 (T): CA 66.500 66.500 67.181 -0.681 RESID 14 (T): CB 69.300 69.300 68.982 0.318 RESID 14 (T): H 8.210 8.210 8.129 0.081 RESID 15 (V): N 122.600 122.600 121.511 1.089 RESID 15 (V): HA 3.400 3.400 3.793 -0.393 RESID 15 (V): CA 68.400 68.400 66.439 1.961 RESID 15 (V): CB 31.500 31.500 31.884 -0.383 RESID 15 (V): H 7.570 7.570 8.689 -1.119 RESID 16 (E): N 117.400 117.400 120.070 -2.670 RESID 16 (E): HA 4.170 4.170 4.146 0.024 RESID 16 (E): CA 59.700 59.700 59.394 0.306 RESID 16 (E): CB 29.200 29.200 29.142 0.058 RESID 16 (E): H 7.560 7.560 8.183 -0.623 RESID 17 (N): N 120.900 120.900 119.495 1.405 RESID 17 (N): HA 4.230 4.230 4.638 -0.408 RESID 17 (N): CA 57.200 57.200 55.961 1.239 RESID 17 (N): CB 37.900 37.900 37.781 0.119 RESID 17 (N): H 8.150 8.150 8.100 0.050 RESID 18 (L): N 119.500 119.500 121.309 -1.809 RESID 18 (L): HA 3.920 3.920 4.163 -0.243 RESID 18 (L): CA 60.100 60.100 58.542 1.558 RESID 18 (L): CB 42.600 42.600 41.768 0.832 RESID 18 (L): H 8.500 8.500 8.323 0.177 RESID 19 (E): N 112.100 112.100 115.570 -3.470 RESID 19 (E): HA 4.600 4.600 4.204 0.396 RESID 19 (E): CA 58.700 58.700 58.285 0.415 RESID 19 (E): CB 30.200 30.200 29.529 0.671 RESID 19 (E): H 8.450 8.450 8.117 0.333 RESID 20 (S): N 110.300 110.300 115.104 -4.804 RESID 20 (S): HA 4.490 4.490 4.488 0.002 RESID 20 (S): CA 58.600 58.600 60.497 -1.897 RESID 20 (S): H 7.570 7.570 7.684 -0.114 RESID 21 (Y): N 125.300 125.300 124.902 0.398 RESID 21 (Y): HA 4.580 4.580 4.099 0.481 RESID 21 (Y): CA 57.700 57.700 56.048 1.652 RESID 21 (Y): CB 37.400 37.400 37.504 -0.103 RESID 21 (Y): H 7.560 7.560 7.997 -0.437 RESID 22 (Q): N 130.000 130.000 127.520 2.480 RESID 22 (Q): HA 3.850 3.850 3.877 -0.027 RESID 22 (Q): CA 60.800 60.800 59.824 0.976 RESID 22 (Q): CB 26.300 26.300 26.079 0.221 RESID 22 (Q): H 8.710 8.710 8.025 0.685 RESID 23 (P): HA 4.010 4.010 4.172 -0.162 RESID 24 (L): N 112.400 112.400 112.985 -0.585 RESID 24 (L): HA 4.210 4.210 4.521 -0.311 RESID 24 (L): CA 57.300 57.300 56.142 1.158 RESID 24 (L): CB 43.100 43.100 41.211 1.889 RESID 24 (L): H 6.720 6.720 7.754 -1.034 RESID 25 (M): N 116.900 116.900 116.876 0.024 RESID 25 (M): HA 4.510 4.510 4.192 0.318 RESID 25 (M): CA 55.900 55.900 56.938 -1.038 RESID 25 (M): CB 29.100 29.100 31.817 -2.717 RESID 25 (M): H 7.620 7.620 7.428 0.193 RESID 26 (E): N 116.100 116.100 115.065 1.035 RESID 26 (E): HA 4.140 4.140 4.290 -0.150 RESID 26 (E): CA 58.400 58.400 57.475 0.925 RESID 26 (E): CB 30.300 30.300 29.213 1.087 RESID 26 (E): H 8.060 8.060 8.268 -0.208 RESID 27 (M): N 115.100 115.100 118.058 -2.958 RESID 27 (M): HA 4.450 4.450 4.512 -0.062 RESID 27 (M): CA 57.000 57.000 55.633 1.367 RESID 27 (M): CB 36.500 36.500 34.812 1.688 RESID 27 (M): H 7.920 7.920 7.458 0.462 RESID 28 (V): N 107.100 107.100 112.846 -5.746 RESID 28 (V): HA 4.710 4.710 4.680 0.030 RESID 28 (V): CA 58.600 58.600 60.074 -1.474 RESID 28 (V): CB 36.500 36.500 34.622 1.878 RESID 28 (V): H 7.180 7.180 7.676 -0.496 RESID 29 (N): N 115.300 115.300 120.633 -5.333 RESID 29 (N): HA 4.700 4.700 4.929 -0.229 RESID 29 (N): CA 55.800 55.800 54.170 1.630 RESID 29 (N): CB 40.400 40.400 40.037 0.363 RESID 29 (N): H 8.670 8.670 8.375 0.295 RESID 30 (Q): N 108.900 108.900 119.207 -10.307 RESID 30 (Q): HA 4.620 4.620 4.654 -0.034 RESID 30 (Q): CA 55.600 55.600 54.708 0.892 RESID 30 (Q): CB 30.400 30.400 28.185 2.215 RESID 30 (Q): H 7.190 7.190 8.518 -1.328 RESID 31 (V): N 122.000 122.000 121.786 0.214 RESID 31 (V): HA 4.910 4.910 4.926 -0.016 RESID 31 (V): CA 62.600 62.600 62.123 0.477 RESID 31 (V): CB 33.800 33.800 32.842 0.959 RESID 31 (V): H 8.860 8.860 7.747 1.113 RESID 32 (T): N 119.200 119.200 122.823 -3.623 RESID 32 (T): HA 4.900 4.900 4.712 0.188 RESID 32 (T): CA 59.100 59.100 59.548 -0.448 RESID 32 (T): CB 70.100 70.100 70.936 -0.836 RESID 32 (T): H 8.910 8.910 8.943 -0.033 RESID 33 (E): H 8.200 8.200 8.842 -0.642 RESID 35 (P): HA 4.120 4.120 4.508 -0.388 RESID 36 (G): N 111.100 111.100 112.162 -1.062 RESID 36 (G): CA 44.700 44.700 45.465 -0.765 RESID 36 (G): H 8.570 8.570 8.885 -0.315 RESID 37 (K): HA 3.820 3.820 4.394 -0.574 RESID 37 (K): CA 58.800 58.800 58.255 0.544 RESID 37 (K): CB 32.600 32.600 32.236 0.364 RESID 37 (K): H 7.070 7.070 8.644 -1.574 RESID 38 (D): N 116.100 116.100 115.669 0.431 RESID 38 (D): HA 4.570 4.570 4.705 -0.135 RESID 38 (D): CA 53.500 53.500 52.645 0.855 RESID 38 (D): CB 40.800 40.800 39.794 1.006 RESID 38 (D): H 8.250 8.250 8.197 0.053 RESID 39 (D): N 123.300 123.300 122.397 0.903 RESID 39 (D): HA 4.450 4.450 4.776 -0.326 RESID 39 (D): CA 53.500 53.500 52.117 1.383 RESID 39 (D): CB 39.300 39.300 40.854 -1.554 RESID 39 (D): H 7.070 7.070 7.397 -0.327 RESID 40 (P): HA 4.300 4.300 4.246 0.054 RESID 40 (P): CA 62.500 62.500 63.565 -1.065 RESID 40 (P): CB 32.100 32.100 32.141 -0.041 RESID 41 (Y): N 122.700 122.700 121.532 1.168 RESID 41 (Y): HA 4.600 4.600 4.839 -0.239 RESID 41 (Y): CA 55.100 55.100 55.999 -0.899 RESID 41 (Y): CB 37.500 37.500 38.511 -1.011 RESID 41 (Y): H 8.200 8.200 8.584 -0.384 RESID 42 (P): HA 5.600 5.600 5.007 0.593 RESID 42 (P): CA 62.500 62.500 62.653 -0.153 RESID 42 (P): CB 36.100 36.100 33.205 2.895 RESID 43 (Y): N 113.000 113.000 115.737 -2.737 RESID 43 (Y): HA 5.160 5.160 4.741 0.419 RESID 43 (Y): CA 57.700 57.700 56.815 0.885 RESID 43 (Y): CB 40.900 40.900 39.532 1.368 RESID 43 (Y): H 8.640 8.640 9.070 -0.430 RESID 44 (V): N 118.300 118.300 119.765 -1.465 RESID 44 (V): HA 5.500 5.500 4.751 0.749 RESID 44 (V): CA 60.800 60.800 60.793 0.007 RESID 44 (V): CB 35.300 35.300 35.914 -0.614 RESID 44 (V): H 8.210 8.210 8.078 0.132 RESID 45 (V): N 127.100 127.100 121.007 6.093 RESID 45 (V): HA 5.510 5.510 5.312 0.198 RESID 45 (V): CA 59.700 59.700 58.667 1.033 RESID 45 (V): CB 35.300 35.300 35.283 0.017 RESID 45 (V): H 9.960 9.960 8.722 1.238 RESID 46 (I): N 126.500 126.500 122.640 3.860 RESID 46 (I): HA 3.990 3.990 4.666 -0.676 RESID 46 (I): CA 60.900 60.900 60.226 0.674 RESID 46 (I): CB 38.200 38.200 37.345 0.855 RESID 46 (I): H 8.160 8.160 8.201 -0.041 RESID 47 (G): N 116.200 116.200 113.365 2.835 RESID 47 (G): CA 44.900 44.900 44.752 0.148 RESID 47 (G): H 8.100 8.100 8.698 -0.598 RESID 48 (D): N 118.000 118.000 119.601 -1.601 RESID 48 (D): HA 4.490 4.490 4.832 -0.342 RESID 48 (D): CA 54.900 54.900 53.666 1.234 RESID 48 (D): CB 42.500 42.500 43.492 -0.992 RESID 48 (D): H 8.150 8.150 8.293 -0.143 RESID 49 (Q): N 118.000 118.000 124.613 -6.613 RESID 49 (Q): HA 4.910 4.910 4.531 0.379 RESID 49 (Q): CA 55.000 55.000 55.009 -0.009 RESID 49 (Q): CB 31.100 31.100 30.926 0.174 RESID 49 (Q): H 8.400 8.400 8.192 0.208 RESID 50 (S): N 115.900 115.900 120.340 -4.440 RESID 50 (S): CA 58.200 58.200 57.203 0.997 RESID 50 (S): CB 64.700 64.700 63.400 1.300 RESID 50 (S): H 8.770 8.770 8.600 0.170 RESID 53 (P): HA 4.300 4.300 4.452 -0.152 RESID 54 (F): N 126.200 126.200 121.743 4.457 RESID 54 (F): HA 4.860 4.860 4.898 -0.038 RESID 54 (F): CA 53.100 53.100 55.725 -2.625 RESID 54 (F): CB 40.400 40.400 40.340 0.060 RESID 54 (F): H 8.620 8.620 7.703 0.917 RESID 56 (T): HA 4.910 4.910 4.504 0.406 RESID 57 (K): N 123.900 123.900 128.071 -4.171 RESID 57 (K): HA 4.670 4.670 4.427 0.243 RESID 57 (K): CA 56.900 56.900 56.216 0.684 RESID 57 (K): CB 31.400 31.400 32.577 -1.177 RESID 57 (K): H 8.760 8.760 8.495 0.265 RESID 58 (S): N 113.900 113.900 117.657 -3.757 RESID 58 (S): HA 4.690 4.690 4.389 0.301 RESID 58 (S): CA 55.000 55.000 58.238 -3.238 RESID 58 (S): CB 63.000 63.000 63.798 -0.798 RESID 58 (S): H 8.400 8.400 8.743 -0.343 RESID 63 (N): N 117.100 117.100 120.826 -3.726 RESID 63 (N): HA 5.660 5.660 5.358 0.302 RESID 63 (N): CA 53.100 53.100 51.813 1.287 RESID 63 (N): CB 41.400 41.400 41.257 0.143 RESID 63 (N): H 8.260 8.260 8.360 -0.100 RESID 64 (I): N 120.300 120.300 120.743 -0.443 RESID 64 (I): HA 4.620 4.620 4.427 0.193 RESID 64 (I): CA 61.300 61.300 59.688 1.612 RESID 64 (I): CB 43.200 43.200 38.536 4.664 RESID 64 (I): H 8.910 8.910 8.886 0.024 RESID 65 (T): N 124.100 124.100 120.737 3.363 RESID 65 (T): HA 5.490 5.490 4.629 0.861 RESID 65 (T): CA 61.900 61.900 61.181 0.719 RESID 65 (T): CB 70.200 70.200 69.845 0.355 RESID 65 (T): H 8.940 8.940 8.507 0.433 RESID 66 (M): N 126.700 126.700 124.255 2.445 RESID 66 (M): HA 5.050 5.050 4.654 0.396 RESID 66 (M): CA 55.100 55.100 55.475 -0.375 RESID 66 (M): CB 38.100 38.100 37.395 0.705 RESID 66 (M): H 9.200 9.200 8.813 0.387 RESID 67 (D): N 123.500 123.500 119.210 4.290 RESID 67 (D): HA 5.410 5.410 5.167 0.243 RESID 67 (D): CA 53.000 53.000 52.108 0.892 RESID 67 (D): CB 43.500 43.500 44.585 -1.085 RESID 67 (D): H 7.720 7.720 8.381 -0.661 RESID 68 (F): N 116.900 116.900 115.248 1.652 RESID 68 (F): HA 4.830 4.830 5.425 -0.595 RESID 68 (F): CA 57.000 57.000 55.072 1.928 RESID 68 (F): CB 43.000 43.000 41.503 1.497 RESID 68 (F): H 9.130 9.130 8.709 0.421 RESID 69 (H): N 120.400 120.400 121.132 -0.732 RESID 69 (H): HA 5.430 5.430 4.717 0.713 RESID 69 (H): CA 55.200 55.200 54.876 0.324 RESID 69 (H): CB 35.100 35.100 31.737 3.363 RESID 69 (H): H 9.350 9.350 9.283 0.067 RESID 70 (V): N 124.900 124.900 123.567 1.333 RESID 70 (V): HA 4.440 4.440 4.394 0.046 RESID 70 (V): CA 62.000 62.000 59.712 2.288 RESID 70 (V): CB 34.300 34.300 34.423 -0.123 RESID 70 (V): H 9.610 9.610 8.370 1.240 RESID 71 (W): N 129.500 129.500 127.192 2.308 RESID 71 (W): HA 4.940 4.940 5.599 -0.659 RESID 71 (W): CA 55.800 55.800 55.194 0.606 RESID 71 (W): CB 31.000 31.000 33.576 -2.576 RESID 71 (W): H 8.790 8.790 8.955 -0.165 RESID 72 (G): CA 44.400 44.400 44.388 0.012 RESID 73 (G): N 105.500 105.500 109.504 -4.004 RESID 73 (G): CA 44.800 44.800 46.196 -1.395 RESID 73 (G): H 8.710 8.710 9.067 -0.357 RESID 74 (T): N 114.200 114.200 115.916 -1.716 RESID 74 (T): HA 4.460 4.460 4.514 -0.054 RESID 74 (T): CA 62.700 62.700 61.984 0.716 RESID 74 (T): CB 70.000 70.000 70.603 -0.603 RESID 74 (T): H 9.010 9.010 7.941 1.069 RESID 75 (T): N 110.800 110.800 114.473 -3.673 RESID 75 (T): CA 59.100 59.100 59.788 -0.688 RESID 75 (T): H 7.960 7.960 7.936 0.024 RESID 76 (R): CA 60.300 60.300 59.582 0.718 RESID 76 (R): CB 29.600 29.600 29.439 0.161 RESID 77 (A): N 120.500 120.500 120.356 0.144 RESID 77 (A): HA 4.020 4.020 4.184 -0.164 RESID 77 (A): CA 55.400 55.400 54.753 0.647 RESID 77 (A): CB 18.700 18.700 18.157 0.543 RESID 77 (A): H 8.290 8.290 8.190 0.100 RESID 78 (E): N 118.800 118.800 119.248 -0.448 RESID 78 (E): HA 4.040 4.040 4.063 -0.023 RESID 78 (E): CA 59.700 59.700 59.090 0.610 RESID 78 (E): CB 30.500 30.500 29.178 1.322 RESID 78 (E): H 7.930 7.930 7.989 -0.059 RESID 79 (A): N 119.700 119.700 121.588 -1.888 RESID 79 (A): HA 3.880 3.880 4.046 -0.166 RESID 79 (A): CA 55.500 55.500 55.531 -0.030 RESID 79 (A): CB 18.400 18.400 18.540 -0.140 RESID 79 (A): H 7.470 7.470 7.693 -0.223 RESID 80 (Q): N 120.700 120.700 117.589 3.111 RESID 80 (Q): HA 3.830 3.830 4.039 -0.209 RESID 80 (Q): CA 59.200 59.200 58.595 0.605 RESID 80 (Q): CB 28.700 28.700 28.351 0.349 RESID 80 (Q): H 8.690 8.690 8.128 0.562 RESID 81 (D): N 123.100 123.100 123.037 0.063 RESID 81 (D): HA 4.370 4.370 4.498 -0.128 RESID 81 (D): CA 58.500 58.500 57.142 1.358 RESID 81 (D): CB 40.300 40.300 40.849 -0.549 RESID 81 (D): H 8.480 8.480 8.387 0.093 RESID 82 (I): N 119.300 119.300 117.577 1.723 RESID 82 (I): HA 3.540 3.540 3.689 -0.149 RESID 82 (I): CA 66.700 66.700 65.277 1.423 RESID 82 (I): CB 38.500 38.500 37.581 0.919 RESID 82 (I): H 8.340 8.340 8.398 -0.058 RESID 83 (S): N 114.800 114.800 116.698 -1.898 RESID 83 (S): HA 4.560 4.560 4.084 0.476 RESID 83 (S): CA 63.500 63.500 62.621 0.879 RESID 83 (S): H 7.880 7.880 8.508 -0.628 RESID 84 (S): N 117.400 117.400 117.509 -0.109 RESID 84 (S): HA 4.400 4.400 4.193 0.207 RESID 84 (S): CA 58.100 58.100 61.749 -3.649 RESID 84 (S): H 8.320 8.320 7.993 0.327 RESID 85 (R): N 121.100 121.100 121.401 -0.301 RESID 85 (R): HA 4.090 4.090 4.296 -0.206 RESID 85 (R): CA 58.700 58.700 57.923 0.777 RESID 85 (R): H 7.780 7.780 8.050 -0.270 RESID 86 (V): N 121.200 121.200 121.370 -0.170 RESID 86 (V): HA 3.360 3.360 3.628 -0.268 RESID 86 (V): CA 67.500 67.500 66.368 1.131 RESID 86 (V): CB 31.000 31.000 31.743 -0.743 RESID 86 (V): H 8.190 8.190 8.020 0.170 RESID 87 (L): N 117.500 117.500 119.544 -2.044 RESID 87 (L): HA 3.690 3.690 3.927 -0.237 RESID 87 (L): CA 58.300 58.300 58.025 0.275 RESID 87 (L): CB 41.300 41.300 40.946 0.354 RESID 87 (L): H 7.330 7.330 7.880 -0.550 RESID 88 (E): N 118.500 118.500 119.952 -1.452 RESID 88 (E): HA 3.620 3.620 3.922 -0.302 RESID 88 (E): CA 59.100 59.100 58.973 0.127 RESID 88 (E): CB 30.600 30.600 29.113 1.487 RESID 88 (E): H 7.810 7.810 7.828 -0.018 RESID 89 (A): N 121.800 121.800 120.778 1.022 RESID 89 (A): HA 3.060 3.060 3.792 -0.732 RESID 89 (A): CA 54.400 54.400 54.812 -0.412 RESID 89 (A): CB 20.200 20.200 18.866 1.334 RESID 89 (A): H 7.820 7.820 7.642 0.178 RESID 90 (L): N 113.600 113.600 118.303 -4.703 RESID 90 (L): HA 4.020 4.020 4.286 -0.266 RESID 90 (L): CA 57.200 57.200 58.102 -0.902 RESID 90 (L): CB 43.700 43.700 42.214 1.486 RESID 90 (L): H 7.570 7.570 8.045 -0.475 RESID 91 (T): N 102.400 102.400 110.458 -8.058 RESID 91 (T): HA 4.510 4.510 4.412 0.098 RESID 91 (T): CA 61.500 61.500 62.529 -1.030 RESID 91 (T): CB 71.300 71.300 68.948 2.352 RESID 91 (T): H 7.280 7.280 7.564 -0.284 RESID 92 (Y): N 123.600 123.600 123.346 0.254 RESID 92 (Y): HA 4.330 4.330 4.322 0.008 RESID 92 (Y): CA 59.700 59.700 60.162 -0.462 RESID 92 (Y): CB 37.600 37.600 39.348 -1.748 RESID 92 (Y): H 7.900 7.900 7.651 0.249 RESID 93 (K): N 117.500 117.500 120.925 -3.425 RESID 93 (K): HA 4.550 4.550 4.432 0.118 RESID 93 (K): CA 53.700 53.700 52.220 1.480 RESID 93 (K): CB 33.500 33.500 32.646 0.854 RESID 93 (K): H 7.000 7.000 7.466 -0.466 RESID 94 (P): HA 4.370 4.370 4.342 0.028 RESID 94 (P): CA 63.600 63.600 62.795 0.805 RESID 94 (P): CB 32.700 32.700 32.509 0.191 RESID 95 (L): N 125.400 125.400 121.723 3.677 RESID 95 (L): HA 4.620 4.620 4.555 0.065 RESID 95 (L): CA 53.800 53.800 54.679 -0.879 RESID 95 (L): CB 43.600 43.600 41.271 2.329 RESID 95 (L): H 8.380 8.380 8.662 -0.282 RESID 96 (M): N 123.100 123.100 123.696 -0.596 RESID 96 (M): HA 5.480 5.480 5.350 0.130 RESID 96 (M): CA 55.200 55.200 54.829 0.371 RESID 96 (M): CB 37.200 37.200 37.083 0.117 RESID 96 (M): H 8.480 8.480 8.397 0.083 RESID 97 (F): N 122.900 122.900 126.604 -3.704 RESID 97 (F): HA 4.390 4.390 5.017 -0.627 RESID 97 (F): CA 60.300 60.300 57.379 2.921 RESID 97 (F): CB 43.100 43.100 41.356 1.744 RESID 97 (F): H 8.640 8.640 9.443 -0.803 RESID 98 (E): N 125.300 125.300 124.981 0.319 RESID 98 (E): HA 3.430 3.430 3.664 -0.234 RESID 98 (E): CA 58.200 58.200 58.567 -0.367 RESID 98 (E): CB 28.400 28.400 28.240 0.160 RESID 98 (E): H 8.640 8.640 8.760 -0.120 RESID 99 (G): N 107.100 107.100 106.404 0.696 RESID 99 (G): CA 45.700 45.700 44.678 1.022 RESID 99 (G): H 8.250 8.250 7.624 0.626 RESID 100 (F): N 120.200 120.200 120.993 -0.793 RESID 100 (F): HA 4.730 4.730 4.571 0.159 RESID 100 (F): CA 57.900 57.900 55.989 1.911 RESID 100 (F): CB 43.000 43.000 41.084 1.916 RESID 100 (F): H 8.310 8.310 7.953 0.357 RESID 101 (T): N 116.100 116.100 119.339 -3.239 RESID 101 (T): HA 4.970 4.970 5.114 -0.144 RESID 101 (T): CA 61.900 61.900 61.212 0.688 RESID 101 (T): CB 71.400 71.400 70.757 0.643 RESID 101 (T): H 8.250 8.250 8.299 -0.049 RESID 102 (F): N 123.200 123.200 125.939 -2.739 RESID 102 (F): HA 5.610 5.610 4.830 0.780 RESID 102 (F): CA 55.600 55.600 56.282 -0.682 RESID 102 (F): CB 42.600 42.600 41.353 1.247 RESID 102 (F): H 8.840 8.840 8.719 0.121 RESID 103 (V): N 120.000 120.000 122.765 -2.765 RESID 103 (V): HA 4.500 4.500 4.415 0.085 RESID 103 (V): CA 61.200 61.200 60.696 0.505 RESID 103 (V): CB 35.200 35.200 34.343 0.857 RESID 103 (V): H 8.460 8.460 8.471 -0.011 RESID 104 (A): N 130.400 130.400 131.219 -0.819 RESID 104 (A): HA 3.840 3.840 4.578 -0.738 RESID 104 (A): CA 52.400 52.400 51.779 0.621 RESID 104 (A): CB 17.800 17.800 18.788 -0.988 RESID 104 (A): H 9.210 9.210 8.679 0.531 RESID 105 (K): N 127.100 127.100 126.608 0.492 RESID 105 (K): HA 4.230 4.230 4.389 -0.159 RESID 105 (K): CA 56.200 56.200 56.215 -0.014 RESID 105 (K): H 8.670 8.670 8.213 0.457 RESID 112 (V): HA 4.500 4.500 4.394 0.106 RESID 112 (V): CA 62.200 62.200 61.520 0.680 RESID 112 (V): CB 33.500 33.500 33.390 0.110 RESID 113 (I): N 125.200 125.200 126.384 -1.184 RESID 113 (I): HA 4.520 4.520 4.411 0.109 RESID 113 (I): CA 59.900 59.900 59.858 0.043 RESID 113 (I): CB 41.700 41.700 38.909 2.791 RESID 113 (I): H 8.760 8.760 8.329 0.431 RESID 114 (T): N 119.000 119.000 120.471 -1.471 RESID 114 (T): HA 4.560 4.560 4.362 0.198 RESID 114 (T): CA 62.300 62.300 63.114 -0.814 RESID 114 (T): CB 69.400 69.400 69.670 -0.270 RESID 114 (T): H 8.380 8.380 8.366 0.014 RESID 115 (D): N 126.200 126.200 124.136 2.064 RESID 115 (D): HA 4.650 4.650 4.708 -0.058 RESID 115 (D): CA 54.500 54.500 53.141 1.359 RESID 115 (D): CB 43.300 43.300 42.886 0.414 RESID 115 (D): H 8.920 8.920 8.347 0.573 RESID 116 (T): HA 3.990 3.990 4.275 -0.285 RESID 116 (T): CA 64.800 64.800 64.000 0.800 RESID 116 (T): CB 69.200 69.200 68.691 0.509 RESID 117 (D): N 120.500 120.500 121.206 -0.706 RESID 117 (D): CA 54.800 54.800 54.605 0.195 RESID 117 (D): CB 39.700 39.700 40.866 -1.166 RESID 117 (D): H 8.360 8.360 8.046 0.314 RESID 118 (G): N 108.600 108.600 108.295 0.305 RESID 118 (G): CA 45.800 45.800 45.230 0.570 RESID 118 (G): H 8.310 8.310 8.326 -0.016 RESID 119 (V): N 118.600 118.600 119.057 -0.457 RESID 119 (V): HA 4.200 4.200 4.143 0.057 RESID 119 (V): CA 63.200 63.200 61.584 1.616 RESID 119 (V): CB 36.000 36.000 33.425 2.575 RESID 119 (V): H 8.500 8.500 7.640 0.860 RESID 120 (T): N 123.300 123.300 120.272 3.028 RESID 120 (T): HA 4.030 4.030 4.252 -0.222 RESID 120 (T): CA 64.800 64.800 62.800 2.000 RESID 120 (T): CB 68.400 68.400 68.941 -0.541 RESID 120 (T): H 9.700 9.700 8.212 1.488 RESID 121 (K): N 125.500 125.500 127.945 -2.445 RESID 121 (K): HA 4.550 4.550 4.405 0.145 RESID 121 (K): CA 54.300 54.300 55.031 -0.731 RESID 121 (K): H 8.650 8.650 8.559 0.091 RESID 122 (H): N 121.400 121.400 120.343 1.057 RESID 122 (H): HA 5.080 5.080 5.615 -0.535 RESID 122 (H): CA 51.600 51.600 53.381 -1.781 RESID 122 (H): CB 31.600 31.600 31.346 0.254 RESID 122 (H): H 8.580 8.580 8.199 0.381 RESID 123 (G): N 114.000 114.000 110.461 3.539 RESID 123 (G): CA 44.200 44.200 44.502 -0.302 RESID 123 (G): H 10.010 10.010 8.840 1.170 RESID 124 (I): N 124.000 124.000 125.239 -1.239 RESID 124 (I): HA 4.480 4.480 4.471 0.009 RESID 124 (I): CA 60.700 60.700 59.357 1.343 RESID 124 (I): CB 41.100 41.100 39.795 1.305 RESID 124 (I): H 8.740 8.740 8.349 0.391 RESID 125 (I): N 126.200 126.200 130.491 -4.291 RESID 125 (I): HA 4.780 4.780 4.346 0.434 RESID 125 (I): CA 60.100 60.100 60.334 -0.234 RESID 125 (I): CB 41.800 41.800 39.432 2.368 RESID 125 (I): H 8.640 8.640 8.868 -0.228 RESID 126 (K): N 126.300 126.300 128.621 -2.321 RESID 126 (K): HA 5.410 5.410 4.817 0.593 RESID 126 (K): CA 55.600 55.600 54.633 0.967 RESID 126 (K): CB 36.100 36.100 35.018 1.082 RESID 126 (K): H 8.990 8.990 8.495 0.495 RESID 127 (V): N 126.300 126.300 122.838 3.462 RESID 127 (V): HA 4.560 4.560 4.209 0.351 RESID 127 (V): CA 61.100 61.100 60.482 0.618 RESID 127 (V): CB 36.000 36.000 35.255 0.744 RESID 127 (V): H 8.880 8.880 8.643 0.237 RESID 128 (R): N 126.600 126.600 123.211 3.389 RESID 128 (R): HA 4.960 4.960 5.238 -0.278 RESID 128 (R): CA 55.600 55.600 54.205 1.395 RESID 128 (R): CB 32.600 32.600 32.998 -0.398 RESID 128 (R): H 8.720 8.720 7.876 0.844 RESID 129 (F): N 125.700 125.700 124.505 1.195 RESID 129 (F): HA 5.610 5.610 5.509 0.101 RESID 129 (F): CA 56.600 56.600 54.915 1.685 RESID 129 (F): CB 42.400 42.400 41.923 0.477 RESID 129 (F): H 9.720 9.720 9.203 0.517 RESID 130 (T): N 114.700 114.700 117.673 -2.973 RESID 130 (T): HA 5.070 5.070 5.185 -0.115 RESID 130 (T): CA 61.800 61.800 61.997 -0.197 RESID 130 (T): CB 71.100 71.100 71.871 -0.771 RESID 130 (T): H 9.100 9.100 9.270 -0.170 RESID 131 (I): N 123.000 123.000 121.547 1.453 RESID 131 (I): CA 61.400 61.400 60.422 0.978 RESID 131 (I): H 8.400 8.400 8.277 0.123 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.723 -0.753 ----- RESID 6 (A): 0.828 -1.329 ----- -0.503 1.513 -0.002 RESID 7 (S): -2.674 -0.373 ----- 1.282 ----- -0.114 RESID 8 (R): 2.770 -0.093 ----- 0.569 -0.226 -0.874 RESID 9 (A): -1.881 0.067 ----- 0.687 1.836 0.275 RESID 10 (L): -0.648 -0.999 ----- -0.456 -0.490 0.372 RESID 11 (Q): 1.250 -0.578 ----- 1.804 -0.136 -0.614 RESID 12 (K): -4.290 -0.696 ----- -0.344 0.459 0.012 RESID 13 (A): -0.534 -0.017 ----- 0.317 0.980 0.312 RESID 14 (T): -8.410 -0.431 ----- -0.681 0.318 0.081 RESID 15 (V): 1.089 -0.393 ----- 1.961 -0.383 -1.119 RESID 16 (E): -2.670 0.024 ----- 0.306 0.058 -0.623 RESID 17 (N): 1.405 -0.408 ----- 1.239 0.119 0.050 RESID 18 (L): -1.809 -0.243 ----- 1.558 0.832 0.177 RESID 19 (E): -3.470 0.396 ----- 0.415 0.671 0.333 RESID 20 (S): -4.804 0.002 ----- -1.897 ----- -0.114 RESID 21 (Y): 0.398 0.481 ----- 1.652 -0.103 -0.437 RESID 22 (Q): 2.480 -0.027 ----- 0.976 0.221 0.685 RESID 23 (P): ----- -0.162 ----- ----- ----- ----- RESID 24 (L): -0.585 -0.311 ----- 1.158 1.889 -1.034 RESID 25 (M): 0.024 0.318 ----- -1.038 -2.717 0.193 RESID 26 (E): 1.035 -0.150 ----- 0.925 1.087 -0.208 RESID 27 (M): -2.958 -0.062 ----- 1.367 1.688 0.462 RESID 28 (V): -5.746 0.030 ----- -1.474 1.878 -0.496 RESID 29 (N): -5.333 -0.229 ----- 1.630 0.363 0.295 RESID 30 (Q): -10.307 -0.034 ----- 0.892 2.215 -1.328 RESID 31 (V): 0.214 -0.016 ----- 0.477 0.959 1.113 RESID 32 (T): -3.623 0.188 ----- -0.448 -0.836 -0.033 RESID 33 (E): ----- ----- ----- ----- ----- -0.642 RESID 35 (P): ----- -0.388 ----- ----- ----- ----- RESID 36 (G): -1.062 ----- ----- -0.765 ----- -0.315 RESID 37 (K): ----- -0.574 ----- 0.544 0.364 -1.574 RESID 38 (D): 0.431 -0.135 ----- 0.855 1.006 0.053 RESID 39 (D): 0.903 -0.326 ----- 1.383 -1.554 -0.327 RESID 40 (P): ----- 0.054 ----- -1.065 -0.041 ----- RESID 41 (Y): 1.168 -0.239 ----- -0.899 -1.011 -0.384 RESID 42 (P): ----- 0.593 ----- -0.153 2.895 ----- RESID 43 (Y): -2.737 0.419 ----- 0.885 1.368 -0.430 RESID 44 (V): -1.465 0.749 ----- 0.007 -0.614 0.132 RESID 45 (V): 6.093 0.198 ----- 1.033 0.017 1.238 RESID 46 (I): 3.860 -0.676 ----- 0.674 0.855 -0.041 RESID 47 (G): 2.835 ----- ----- 0.148 ----- -0.598 RESID 48 (D): -1.601 -0.342 ----- 1.234 -0.992 -0.143 RESID 49 (Q): -6.613 0.379 ----- -0.009 0.174 0.208 RESID 50 (S): -4.440 ----- ----- 0.997 1.300 0.170 RESID 53 (P): ----- -0.152 ----- ----- ----- ----- RESID 54 (F): 4.457 -0.038 ----- -2.625 0.060 0.917 RESID 56 (T): ----- 0.406 ----- ----- ----- ----- RESID 57 (K): -4.171 0.243 ----- 0.684 -1.177 0.265 RESID 58 (S): -3.757 0.301 ----- -3.238 -0.798 -0.343 RESID 63 (N): -3.726 0.302 ----- 1.287 0.143 -0.100 RESID 64 (I): -0.443 0.193 ----- 1.612 4.664 0.024 RESID 65 (T): 3.363 0.861 ----- 0.719 0.355 0.433 RESID 66 (M): 2.445 0.396 ----- -0.375 0.705 0.387 RESID 67 (D): 4.290 0.243 ----- 0.892 -1.085 -0.661 RESID 68 (F): 1.652 -0.595 ----- 1.928 1.497 0.421 RESID 69 (H): -0.732 0.713 ----- 0.324 3.363 0.067 RESID 70 (V): 1.333 0.046 ----- 2.288 -0.123 1.240 RESID 71 (W): 2.308 -0.659 ----- 0.606 -2.576 -0.165 RESID 72 (G): ----- ----- ----- 0.012 ----- ----- RESID 73 (G): -4.004 ----- ----- -1.395 ----- -0.357 RESID 74 (T): -1.716 -0.054 ----- 0.716 -0.603 1.069 RESID 75 (T): -3.673 ----- ----- -0.688 ----- 0.024 RESID 76 (R): ----- ----- ----- 0.718 0.161 ----- RESID 77 (A): 0.144 -0.164 ----- 0.647 0.543 0.100 RESID 78 (E): -0.448 -0.023 ----- 0.610 1.322 -0.059 RESID 79 (A): -1.888 -0.166 ----- -0.030 -0.140 -0.223 RESID 80 (Q): 3.111 -0.209 ----- 0.605 0.349 0.562 RESID 81 (D): 0.063 -0.128 ----- 1.358 -0.549 0.093 RESID 82 (I): 1.723 -0.149 ----- 1.423 0.919 -0.058 RESID 83 (S): -1.898 0.476 ----- 0.879 ----- -0.628 RESID 84 (S): -0.109 0.207 ----- -3.649 ----- 0.327 RESID 85 (R): -0.301 -0.206 ----- 0.777 ----- -0.270 RESID 86 (V): -0.170 -0.268 ----- 1.131 -0.743 0.170 RESID 87 (L): -2.044 -0.237 ----- 0.275 0.354 -0.550 RESID 88 (E): -1.452 -0.302 ----- 0.127 1.487 -0.018 RESID 89 (A): 1.022 -0.732 ----- -0.412 1.334 0.178 RESID 90 (L): -4.703 -0.266 ----- -0.902 1.486 -0.475 RESID 91 (T): -8.058 0.098 ----- -1.030 2.352 -0.284 RESID 92 (Y): 0.254 0.008 ----- -0.462 -1.748 0.249 RESID 93 (K): -3.425 0.118 ----- 1.480 0.854 -0.466 RESID 94 (P): ----- 0.028 ----- 0.805 0.191 ----- RESID 95 (L): 3.677 0.065 ----- -0.879 2.329 -0.282 RESID 96 (M): -0.596 0.130 ----- 0.371 0.117 0.083 RESID 97 (F): -3.704 -0.627 ----- 2.921 1.744 -0.803 RESID 98 (E): 0.319 -0.234 ----- -0.367 0.160 -0.120 RESID 99 (G): 0.696 ----- ----- 1.022 ----- 0.626 RESID 100 (F): -0.793 0.159 ----- 1.911 1.916 0.357 RESID 101 (T): -3.239 -0.144 ----- 0.688 0.643 -0.049 RESID 102 (F): -2.739 0.780 ----- -0.682 1.247 0.121 RESID 103 (V): -2.765 0.085 ----- 0.505 0.857 -0.011 RESID 104 (A): -0.819 -0.738 ----- 0.621 -0.988 0.531 RESID 105 (K): 0.492 -0.159 ----- -0.014 ----- 0.457 RESID 112 (V): ----- 0.106 ----- 0.680 0.110 ----- RESID 113 (I): -1.184 0.109 ----- 0.043 2.791 0.431 RESID 114 (T): -1.471 0.198 ----- -0.814 -0.270 0.014 RESID 115 (D): 2.064 -0.058 ----- 1.359 0.414 0.573 RESID 116 (T): ----- -0.285 ----- 0.800 0.509 ----- RESID 117 (D): -0.706 ----- ----- 0.195 -1.166 0.314 RESID 118 (G): 0.305 ----- ----- 0.570 ----- -0.016 RESID 119 (V): -0.457 0.057 ----- 1.616 2.575 0.860 RESID 120 (T): 3.028 -0.222 ----- 2.000 -0.541 1.488 RESID 121 (K): -2.445 0.145 ----- -0.731 ----- 0.091 RESID 122 (H): 1.057 -0.535 ----- -1.781 0.254 0.381 RESID 123 (G): 3.539 ----- ----- -0.302 ----- 1.170 RESID 124 (I): -1.239 0.009 ----- 1.343 1.305 0.391 RESID 125 (I): -4.291 0.434 ----- -0.234 2.368 -0.228 RESID 126 (K): -2.321 0.593 ----- 0.967 1.082 0.495 RESID 127 (V): 3.462 0.351 ----- 0.618 0.744 0.237 RESID 128 (R): 3.389 -0.278 ----- 1.395 -0.398 0.844 RESID 129 (F): 1.195 0.101 ----- 1.685 0.477 0.517 RESID 130 (T): -2.973 -0.115 ----- -0.197 -0.771 -0.170 RESID 131 (I): 1.453 ----- ----- 0.978 ----- 0.123 DATA CS_STAT_INFO N RMS: 3.048 ppm Count: 99 Average Difference: 0.793 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 114 Average Difference: 0.030 +/- 0.420 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: 1.163 ppm Count: 108 Average Difference: -0.383 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 93 Average Difference: -0.485 +/- 1.231 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 101 Average Difference: -0.050 +/- 0.538 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 5.024 -0.784 RESID 3 (W): CB 29.900 29.900 30.142 -0.242 RESID 5 (L): CA 57.800 57.800 56.905 0.895 RESID 5 (L): CB 39.700 39.700 41.181 -1.481 RESID 6 (A): N 122.500 122.500 121.509 0.991 RESID 6 (A): HA 2.980 2.980 4.048 -1.068 RESID 6 (A): CA 54.700 54.700 55.379 -0.679 RESID 6 (A): CB 18.800 18.800 18.018 0.782 RESID 6 (A): H 8.150 8.150 7.819 0.331 RESID 7 (S): N 112.300 112.300 114.780 -2.480 RESID 7 (S): HA 3.660 3.660 4.357 -0.697 RESID 7 (S): CA 62.300 62.300 61.324 0.976 RESID 7 (S): H 7.910 7.910 7.917 -0.007 RESID 8 (R): N 122.300 122.300 119.425 2.875 RESID 8 (R): HA 3.950 3.950 4.066 -0.116 RESID 8 (R): CA 58.600 58.600 57.853 0.747 RESID 8 (R): CB 29.800 29.800 29.859 -0.059 RESID 8 (R): H 7.390 7.390 7.778 -0.388 RESID 9 (A): N 121.500 121.500 124.009 -2.509 RESID 9 (A): HA 3.870 3.870 3.747 0.123 RESID 9 (A): CA 55.000 55.000 54.382 0.618 RESID 9 (A): CB 19.200 19.200 16.984 2.216 RESID 9 (A): H 7.720 7.720 8.161 -0.441 RESID 10 (L): N 119.000 119.000 118.609 0.391 RESID 10 (L): HA 2.910 2.910 3.850 -0.940 RESID 10 (L): CA 57.600 57.600 57.361 0.239 RESID 10 (L): CB 40.000 40.000 39.237 0.763 RESID 10 (L): H 7.940 7.940 7.225 0.715 RESID 11 (Q): N 119.300 119.300 120.058 -0.758 RESID 11 (Q): HA 3.350 3.350 3.755 -0.405 RESID 11 (Q): CA 60.700 60.700 58.908 1.792 RESID 11 (Q): CB 28.000 28.000 28.136 -0.136 RESID 11 (Q): H 7.390 7.390 8.399 -1.009 RESID 12 (K): N 116.200 116.200 120.657 -4.457 RESID 12 (K): HA 3.620 3.620 4.257 -0.637 RESID 12 (K): CA 58.300 58.300 58.523 -0.223 RESID 12 (K): CB 31.800 31.800 31.277 0.523 RESID 12 (K): H 7.470 7.470 7.400 0.070 RESID 13 (A): N 121.700 121.700 121.536 0.164 RESID 13 (A): HA 4.170 4.170 4.142 0.028 RESID 13 (A): CA 55.400 55.400 55.080 0.320 RESID 13 (A): CB 19.600 19.600 18.178 1.422 RESID 13 (A): H 8.560 8.560 8.283 0.277 RESID 14 (T): N 108.700 108.700 115.709 -7.009 RESID 14 (T): HA 3.650 3.650 4.139 -0.489 RESID 14 (T): CA 66.500 66.500 66.921 -0.421 RESID 14 (T): CB 69.300 69.300 69.000 0.300 RESID 14 (T): H 8.210 8.210 7.830 0.380 RESID 15 (V): N 122.600 122.600 121.441 1.159 RESID 15 (V): HA 3.400 3.400 3.741 -0.341 RESID 15 (V): CA 68.400 68.400 66.383 2.017 RESID 15 (V): CB 31.500 31.500 31.684 -0.184 RESID 15 (V): H 7.570 7.570 8.382 -0.812 RESID 16 (E): N 117.400 117.400 120.192 -2.792 RESID 16 (E): HA 4.170 4.170 4.092 0.078 RESID 16 (E): CA 59.700 59.700 60.043 -0.343 RESID 16 (E): CB 29.200 29.200 29.422 -0.222 RESID 16 (E): H 7.560 7.560 8.336 -0.776 RESID 17 (N): N 120.900 120.900 119.477 1.423 RESID 17 (N): HA 4.230 4.230 4.613 -0.383 RESID 17 (N): CA 57.200 57.200 56.154 1.046 RESID 17 (N): CB 37.900 37.900 37.714 0.186 RESID 17 (N): H 8.150 8.150 8.117 0.033 RESID 18 (L): N 119.500 119.500 120.034 -0.534 RESID 18 (L): HA 3.920 3.920 4.150 -0.230 RESID 18 (L): CA 60.100 60.100 57.860 2.240 RESID 18 (L): CB 42.600 42.600 41.923 0.676 RESID 18 (L): H 8.500 8.500 8.138 0.362 RESID 19 (E): N 112.100 112.100 114.160 -2.060 RESID 19 (E): HA 4.600 4.600 4.238 0.362 RESID 19 (E): CA 58.700 58.700 57.696 1.004 RESID 19 (E): CB 30.200 30.200 29.905 0.295 RESID 19 (E): H 8.450 8.450 8.034 0.416 RESID 20 (S): N 110.300 110.300 115.259 -4.959 RESID 20 (S): HA 4.490 4.490 4.522 -0.032 RESID 20 (S): CA 58.600 58.600 60.292 -1.692 RESID 20 (S): H 7.570 7.570 7.848 -0.278 RESID 21 (Y): N 125.300 125.300 125.401 -0.101 RESID 21 (Y): HA 4.580 4.580 4.281 0.299 RESID 21 (Y): CA 57.700 57.700 55.621 2.079 RESID 21 (Y): CB 37.400 37.400 37.359 0.041 RESID 21 (Y): H 7.560 7.560 8.071 -0.511 RESID 22 (Q): N 130.000 130.000 128.372 1.628 RESID 22 (Q): HA 3.850 3.850 3.910 -0.060 RESID 22 (Q): CA 60.800 60.800 59.699 1.101 RESID 22 (Q): CB 26.300 26.300 26.057 0.243 RESID 22 (Q): H 8.710 8.710 8.345 0.365 RESID 23 (P): HA 4.010 4.010 4.314 -0.304 RESID 24 (L): N 112.400 112.400 118.254 -5.854 RESID 24 (L): HA 4.210 4.210 4.054 0.156 RESID 24 (L): CA 57.300 57.300 57.839 -0.539 RESID 24 (L): CB 43.100 43.100 42.122 0.978 RESID 24 (L): H 6.720 6.720 7.683 -0.963 RESID 25 (M): N 116.900 116.900 115.442 1.458 RESID 25 (M): HA 4.510 4.510 4.464 0.046 RESID 25 (M): CA 55.900 55.900 56.392 -0.492 RESID 25 (M): CB 29.100 29.100 31.525 -2.425 RESID 25 (M): H 7.620 7.620 7.805 -0.185 RESID 26 (E): N 116.100 116.100 118.603 -2.503 RESID 26 (E): HA 4.140 4.140 4.189 -0.049 RESID 26 (E): CA 58.400 58.400 58.340 0.060 RESID 26 (E): CB 30.300 30.300 29.756 0.544 RESID 26 (E): H 8.060 8.060 7.392 0.668 RESID 27 (M): N 115.100 115.100 116.206 -1.106 RESID 27 (M): HA 4.450 4.450 4.426 0.024 RESID 27 (M): CA 57.000 57.000 56.415 0.585 RESID 27 (M): CB 36.500 36.500 33.776 2.724 RESID 27 (M): H 7.920 7.920 7.994 -0.074 RESID 28 (V): N 107.100 107.100 116.343 -9.243 RESID 28 (V): HA 4.710 4.710 4.537 0.173 RESID 28 (V): CA 58.600 58.600 60.806 -2.206 RESID 28 (V): CB 36.500 36.500 34.942 1.558 RESID 28 (V): H 7.180 7.180 7.691 -0.511 RESID 29 (N): N 115.300 115.300 122.218 -6.918 RESID 29 (N): HA 4.700 4.700 4.888 -0.188 RESID 29 (N): CA 55.800 55.800 53.644 2.156 RESID 29 (N): CB 40.400 40.400 39.956 0.444 RESID 29 (N): H 8.670 8.670 9.021 -0.351 RESID 30 (Q): N 108.900 108.900 118.776 -9.876 RESID 30 (Q): HA 4.620 4.620 4.524 0.096 RESID 30 (Q): CA 55.600 55.600 55.289 0.311 RESID 30 (Q): CB 30.400 30.400 29.873 0.527 RESID 30 (Q): H 7.190 7.190 8.122 -0.932 RESID 31 (V): N 122.000 122.000 121.441 0.559 RESID 31 (V): HA 4.910 4.910 4.941 -0.031 RESID 31 (V): CA 62.600 62.600 61.647 0.953 RESID 31 (V): CB 33.800 33.800 31.003 2.797 RESID 31 (V): H 8.860 8.860 8.046 0.814 RESID 32 (T): N 119.200 119.200 122.533 -3.333 RESID 32 (T): HA 4.900 4.900 4.739 0.161 RESID 32 (T): CA 59.100 59.100 60.821 -1.721 RESID 32 (T): CB 70.100 70.100 71.847 -1.747 RESID 32 (T): H 8.910 8.910 8.375 0.535 RESID 33 (E): H 8.200 8.200 8.809 -0.609 RESID 35 (P): HA 4.120 4.120 4.717 -0.597 RESID 36 (G): N 111.100 111.100 108.836 2.264 RESID 36 (G): CA 44.700 44.700 45.862 -1.162 RESID 36 (G): H 8.570 8.570 8.423 0.147 RESID 37 (K): HA 3.820 3.820 4.103 -0.283 RESID 37 (K): CA 58.800 58.800 57.703 1.097 RESID 37 (K): CB 32.600 32.600 30.948 1.652 RESID 37 (K): H 7.070 7.070 8.628 -1.558 RESID 38 (D): N 116.100 116.100 118.892 -2.792 RESID 38 (D): HA 4.570 4.570 4.730 -0.160 RESID 38 (D): CA 53.500 53.500 53.365 0.135 RESID 38 (D): CB 40.800 40.800 41.519 -0.719 RESID 38 (D): H 8.250 8.250 7.647 0.603 RESID 39 (D): N 123.300 123.300 120.812 2.488 RESID 39 (D): HA 4.450 4.450 4.787 -0.337 RESID 39 (D): CA 53.500 53.500 51.730 1.770 RESID 39 (D): CB 39.300 39.300 40.681 -1.381 RESID 39 (D): H 7.070 7.070 7.694 -0.624 RESID 40 (P): HA 4.300 4.300 4.036 0.264 RESID 40 (P): CA 62.500 62.500 62.975 -0.475 RESID 40 (P): CB 32.100 32.100 32.094 0.006 RESID 41 (Y): N 122.700 122.700 121.591 1.109 RESID 41 (Y): HA 4.600 4.600 4.872 -0.272 RESID 41 (Y): CA 55.100 55.100 56.135 -1.035 RESID 41 (Y): CB 37.500 37.500 37.755 -0.255 RESID 41 (Y): H 8.200 8.200 7.855 0.345 RESID 42 (P): HA 5.600 5.600 5.362 0.238 RESID 42 (P): CA 62.500 62.500 62.705 -0.205 RESID 42 (P): CB 36.100 36.100 33.610 2.490 RESID 43 (Y): N 113.000 113.000 116.530 -3.530 RESID 43 (Y): HA 5.160 5.160 4.802 0.358 RESID 43 (Y): CA 57.700 57.700 57.965 -0.265 RESID 43 (Y): CB 40.900 40.900 39.611 1.289 RESID 43 (Y): H 8.640 8.640 8.539 0.101 RESID 44 (V): N 118.300 118.300 119.344 -1.044 RESID 44 (V): HA 5.500 5.500 4.716 0.784 RESID 44 (V): CA 60.800 60.800 60.726 0.074 RESID 44 (V): CB 35.300 35.300 36.127 -0.827 RESID 44 (V): H 8.210 8.210 8.295 -0.085 RESID 45 (V): N 127.100 127.100 119.219 7.881 RESID 45 (V): HA 5.510 5.510 5.368 0.142 RESID 45 (V): CA 59.700 59.700 59.045 0.654 RESID 45 (V): CB 35.300 35.300 36.082 -0.782 RESID 45 (V): H 9.960 9.960 8.671 1.289 RESID 46 (I): N 126.500 126.500 121.227 5.273 RESID 46 (I): HA 3.990 3.990 4.725 -0.735 RESID 46 (I): CA 60.900 60.900 60.003 0.897 RESID 46 (I): CB 38.200 38.200 37.700 0.500 RESID 46 (I): H 8.160 8.160 7.983 0.177 RESID 47 (G): N 116.200 116.200 113.418 2.782 RESID 47 (G): CA 44.900 44.900 45.368 -0.468 RESID 47 (G): H 8.100 8.100 8.224 -0.124 RESID 48 (D): N 118.000 118.000 119.255 -1.255 RESID 48 (D): HA 4.490 4.490 5.278 -0.788 RESID 48 (D): CA 54.900 54.900 53.067 1.833 RESID 48 (D): CB 42.500 42.500 44.188 -1.688 RESID 48 (D): H 8.150 8.150 8.367 -0.217 RESID 49 (Q): N 118.000 118.000 124.508 -6.508 RESID 49 (Q): HA 4.910 4.910 4.758 0.152 RESID 49 (Q): CA 55.000 55.000 55.639 -0.639 RESID 49 (Q): CB 31.100 31.100 30.689 0.411 RESID 49 (Q): H 8.400 8.400 8.495 -0.095 RESID 50 (S): N 115.900 115.900 116.413 -0.513 RESID 50 (S): CA 58.200 58.200 58.236 -0.036 RESID 50 (S): CB 64.700 64.700 64.207 0.493 RESID 50 (S): H 8.770 8.770 8.190 0.580 RESID 53 (P): HA 4.300 4.300 4.620 -0.320 RESID 54 (F): N 126.200 126.200 125.725 0.475 RESID 54 (F): HA 4.860 4.860 4.688 0.172 RESID 54 (F): CA 53.100 53.100 57.383 -4.283 RESID 54 (F): CB 40.400 40.400 41.557 -1.157 RESID 54 (F): H 8.620 8.620 8.427 0.193 RESID 56 (T): HA 4.910 4.910 4.479 0.431 RESID 57 (K): N 123.900 123.900 125.273 -1.373 RESID 57 (K): HA 4.670 4.670 4.438 0.232 RESID 57 (K): CA 56.900 56.900 55.623 1.277 RESID 57 (K): CB 31.400 31.400 33.081 -1.681 RESID 57 (K): H 8.760 8.760 8.558 0.202 RESID 58 (S): N 113.900 113.900 115.461 -1.561 RESID 58 (S): HA 4.690 4.690 4.144 0.546 RESID 58 (S): CA 55.000 55.000 58.967 -3.967 RESID 58 (S): CB 63.000 63.000 62.297 0.703 RESID 58 (S): H 8.400 8.400 8.852 -0.452 RESID 63 (N): N 117.100 117.100 118.291 -1.191 RESID 63 (N): HA 5.660 5.660 5.752 -0.092 RESID 63 (N): CA 53.100 53.100 52.311 0.789 RESID 63 (N): CB 41.400 41.400 40.647 0.753 RESID 63 (N): H 8.260 8.260 7.803 0.457 RESID 64 (I): N 120.300 120.300 122.232 -1.932 RESID 64 (I): HA 4.620 4.620 4.458 0.162 RESID 64 (I): CA 61.300 61.300 59.834 1.466 RESID 64 (I): CB 43.200 43.200 38.952 4.248 RESID 64 (I): H 8.910 8.910 9.018 -0.108 RESID 65 (T): N 124.100 124.100 122.332 1.768 RESID 65 (T): HA 5.490 5.490 5.071 0.419 RESID 65 (T): CA 61.900 61.900 60.847 1.053 RESID 65 (T): CB 70.200 70.200 69.730 0.470 RESID 65 (T): H 8.940 8.940 8.581 0.359 RESID 66 (M): N 126.700 126.700 124.921 1.779 RESID 66 (M): HA 5.050 5.050 5.102 -0.052 RESID 66 (M): CA 55.100 55.100 54.515 0.585 RESID 66 (M): CB 38.100 38.100 37.837 0.263 RESID 66 (M): H 9.200 9.200 8.838 0.362 RESID 67 (D): N 123.500 123.500 120.949 2.551 RESID 67 (D): HA 5.410 5.410 5.418 -0.008 RESID 67 (D): CA 53.000 53.000 52.588 0.412 RESID 67 (D): CB 43.500 43.500 44.848 -1.348 RESID 67 (D): H 7.720 7.720 8.284 -0.564 RESID 68 (F): N 116.900 116.900 116.361 0.539 RESID 68 (F): HA 4.830 4.830 5.384 -0.554 RESID 68 (F): CA 57.000 57.000 55.091 1.909 RESID 68 (F): CB 43.000 43.000 41.261 1.739 RESID 68 (F): H 9.130 9.130 8.913 0.217 RESID 69 (H): N 120.400 120.400 120.526 -0.126 RESID 69 (H): HA 5.430 5.430 4.931 0.499 RESID 69 (H): CA 55.200 55.200 54.940 0.260 RESID 69 (H): CB 35.100 35.100 32.539 2.561 RESID 69 (H): H 9.350 9.350 9.368 -0.018 RESID 70 (V): N 124.900 124.900 122.470 2.430 RESID 70 (V): HA 4.440 4.440 4.031 0.409 RESID 70 (V): CA 62.000 62.000 59.335 2.665 RESID 70 (V): CB 34.300 34.300 34.398 -0.098 RESID 70 (V): H 9.610 9.610 8.454 1.156 RESID 71 (W): N 129.500 129.500 126.868 2.632 RESID 71 (W): HA 4.940 4.940 4.962 -0.022 RESID 71 (W): CA 55.800 55.800 55.214 0.586 RESID 71 (W): CB 31.000 31.000 32.631 -1.631 RESID 71 (W): H 8.790 8.790 8.490 0.300 RESID 72 (G): CA 44.400 44.400 43.868 0.532 RESID 73 (G): N 105.500 105.500 107.702 -2.202 RESID 73 (G): CA 44.800 44.800 45.407 -0.608 RESID 73 (G): H 8.710 8.710 8.089 0.621 RESID 74 (T): N 114.200 114.200 115.341 -1.141 RESID 74 (T): HA 4.460 4.460 4.352 0.108 RESID 74 (T): CA 62.700 62.700 62.580 0.120 RESID 74 (T): CB 70.000 70.000 69.761 0.239 RESID 74 (T): H 9.010 9.010 8.653 0.357 RESID 75 (T): N 110.800 110.800 115.456 -4.656 RESID 75 (T): CA 59.100 59.100 59.814 -0.714 RESID 75 (T): H 7.960 7.960 7.680 0.280 RESID 76 (R): CA 60.300 60.300 58.360 1.940 RESID 76 (R): CB 29.600 29.600 29.742 -0.142 RESID 77 (A): N 120.500 120.500 122.428 -1.928 RESID 77 (A): HA 4.020 4.020 4.073 -0.053 RESID 77 (A): CA 55.400 55.400 54.630 0.770 RESID 77 (A): CB 18.700 18.700 18.476 0.225 RESID 77 (A): H 8.290 8.290 8.322 -0.032 RESID 78 (E): N 118.800 118.800 118.493 0.307 RESID 78 (E): HA 4.040 4.040 4.172 -0.132 RESID 78 (E): CA 59.700 59.700 59.418 0.282 RESID 78 (E): CB 30.500 30.500 29.206 1.294 RESID 78 (E): H 7.930 7.930 7.953 -0.023 RESID 79 (A): N 119.700 119.700 121.095 -1.395 RESID 79 (A): HA 3.880 3.880 4.024 -0.144 RESID 79 (A): CA 55.500 55.500 55.401 0.099 RESID 79 (A): CB 18.400 18.400 18.429 -0.029 RESID 79 (A): H 7.470 7.470 7.710 -0.240 RESID 80 (Q): N 120.700 120.700 118.481 2.219 RESID 80 (Q): HA 3.830 3.830 4.052 -0.222 RESID 80 (Q): CA 59.200 59.200 58.812 0.388 RESID 80 (Q): CB 28.700 28.700 28.659 0.041 RESID 80 (Q): H 8.690 8.690 7.643 1.047 RESID 81 (D): N 123.100 123.100 121.232 1.868 RESID 81 (D): HA 4.370 4.370 4.344 0.026 RESID 81 (D): CA 58.500 58.500 57.877 0.623 RESID 81 (D): CB 40.300 40.300 40.638 -0.338 RESID 81 (D): H 8.480 8.480 8.541 -0.061 RESID 82 (I): N 119.300 119.300 116.621 2.679 RESID 82 (I): HA 3.540 3.540 3.779 -0.239 RESID 82 (I): CA 66.700 66.700 64.916 1.784 RESID 82 (I): CB 38.500 38.500 37.598 0.902 RESID 82 (I): H 8.340 8.340 8.156 0.184 RESID 83 (S): N 114.800 114.800 116.279 -1.479 RESID 83 (S): HA 4.560 4.560 4.051 0.509 RESID 83 (S): CA 63.500 63.500 61.805 1.695 RESID 83 (S): H 7.880 7.880 7.827 0.053 RESID 84 (S): N 117.400 117.400 117.439 -0.039 RESID 84 (S): HA 4.400 4.400 4.139 0.261 RESID 84 (S): CA 58.100 58.100 61.830 -3.730 RESID 84 (S): H 8.320 8.320 8.484 -0.164 RESID 85 (R): N 121.100 121.100 120.671 0.429 RESID 85 (R): HA 4.090 4.090 4.261 -0.171 RESID 85 (R): CA 58.700 58.700 58.124 0.576 RESID 85 (R): H 7.780 7.780 8.415 -0.635 RESID 86 (V): N 121.200 121.200 121.324 -0.124 RESID 86 (V): HA 3.360 3.360 3.614 -0.254 RESID 86 (V): CA 67.500 67.500 66.417 1.083 RESID 86 (V): CB 31.000 31.000 31.708 -0.708 RESID 86 (V): H 8.190 8.190 7.929 0.261 RESID 87 (L): N 117.500 117.500 119.673 -2.173 RESID 87 (L): HA 3.690 3.690 3.849 -0.159 RESID 87 (L): CA 58.300 58.300 58.349 -0.049 RESID 87 (L): CB 41.300 41.300 41.075 0.225 RESID 87 (L): H 7.330 7.330 7.921 -0.591 RESID 88 (E): N 118.500 118.500 119.592 -1.092 RESID 88 (E): HA 3.620 3.620 3.902 -0.282 RESID 88 (E): CA 59.100 59.100 59.037 0.063 RESID 88 (E): CB 30.600 30.600 29.541 1.059 RESID 88 (E): H 7.810 7.810 7.818 -0.008 RESID 89 (A): N 121.800 121.800 121.331 0.469 RESID 89 (A): HA 3.060 3.060 3.719 -0.659 RESID 89 (A): CA 54.400 54.400 54.810 -0.410 RESID 89 (A): CB 20.200 20.200 18.978 1.222 RESID 89 (A): H 7.820 7.820 7.719 0.101 RESID 90 (L): N 113.600 113.600 118.951 -5.351 RESID 90 (L): HA 4.020 4.020 4.344 -0.324 RESID 90 (L): CA 57.200 57.200 57.798 -0.598 RESID 90 (L): CB 43.700 43.700 41.669 2.031 RESID 90 (L): H 7.570 7.570 8.396 -0.826 RESID 91 (T): N 102.400 102.400 110.604 -8.204 RESID 91 (T): HA 4.510 4.510 4.415 0.095 RESID 91 (T): CA 61.500 61.500 62.533 -1.033 RESID 91 (T): CB 71.300 71.300 68.334 2.966 RESID 91 (T): H 7.280 7.280 7.621 -0.341 RESID 92 (Y): N 123.600 123.600 122.611 0.989 RESID 92 (Y): HA 4.330 4.330 4.334 -0.004 RESID 92 (Y): CA 59.700 59.700 59.689 0.011 RESID 92 (Y): CB 37.600 37.600 39.214 -1.614 RESID 92 (Y): H 7.900 7.900 7.534 0.366 RESID 93 (K): N 117.500 117.500 120.733 -3.233 RESID 93 (K): HA 4.550 4.550 4.473 0.077 RESID 93 (K): CA 53.700 53.700 52.250 1.450 RESID 93 (K): CB 33.500 33.500 32.825 0.675 RESID 93 (K): H 7.000 7.000 7.512 -0.512 RESID 94 (P): HA 4.370 4.370 4.419 -0.049 RESID 94 (P): CA 63.600 63.600 62.529 1.071 RESID 94 (P): CB 32.700 32.700 32.518 0.182 RESID 95 (L): N 125.400 125.400 123.192 2.208 RESID 95 (L): HA 4.620 4.620 4.384 0.236 RESID 95 (L): CA 53.800 53.800 55.118 -1.318 RESID 95 (L): CB 43.600 43.600 40.706 2.894 RESID 95 (L): H 8.380 8.380 8.626 -0.246 RESID 96 (M): N 123.100 123.100 123.409 -0.309 RESID 96 (M): HA 5.480 5.480 5.338 0.142 RESID 96 (M): CA 55.200 55.200 54.613 0.587 RESID 96 (M): CB 37.200 37.200 36.921 0.279 RESID 96 (M): H 8.480 8.480 8.363 0.117 RESID 97 (F): N 122.900 122.900 125.646 -2.746 RESID 97 (F): HA 4.390 4.390 4.945 -0.555 RESID 97 (F): CA 60.300 60.300 57.792 2.508 RESID 97 (F): CB 43.100 43.100 41.233 1.867 RESID 97 (F): H 8.640 8.640 9.262 -0.622 RESID 98 (E): N 125.300 125.300 126.558 -1.258 RESID 98 (E): HA 3.430 3.430 3.798 -0.368 RESID 98 (E): CA 58.200 58.200 56.671 1.529 RESID 98 (E): CB 28.400 28.400 27.368 1.032 RESID 98 (E): H 8.640 8.640 9.041 -0.401 RESID 99 (G): N 107.100 107.100 103.446 3.654 RESID 99 (G): CA 45.700 45.700 44.866 0.834 RESID 99 (G): H 8.250 8.250 8.176 0.074 RESID 100 (F): N 120.200 120.200 123.784 -3.584 RESID 100 (F): HA 4.730 4.730 4.563 0.167 RESID 100 (F): CA 57.900 57.900 55.610 2.290 RESID 100 (F): CB 43.000 43.000 39.934 3.066 RESID 100 (F): H 8.310 8.310 7.575 0.735 RESID 101 (T): N 116.100 116.100 123.131 -7.031 RESID 101 (T): HA 4.970 4.970 4.674 0.296 RESID 101 (T): CA 61.900 61.900 61.195 0.705 RESID 101 (T): CB 71.400 71.400 69.940 1.460 RESID 101 (T): H 8.250 8.250 8.237 0.013 RESID 102 (F): N 123.200 123.200 125.179 -1.979 RESID 102 (F): HA 5.610 5.610 5.223 0.387 RESID 102 (F): CA 55.600 55.600 55.603 -0.003 RESID 102 (F): CB 42.600 42.600 40.894 1.706 RESID 102 (F): H 8.840 8.840 8.054 0.786 RESID 103 (V): N 120.000 120.000 122.449 -2.449 RESID 103 (V): HA 4.500 4.500 4.430 0.070 RESID 103 (V): CA 61.200 61.200 60.164 1.036 RESID 103 (V): CB 35.200 35.200 35.360 -0.160 RESID 103 (V): H 8.460 8.460 9.066 -0.606 RESID 104 (A): N 130.400 130.400 129.686 0.714 RESID 104 (A): HA 3.840 3.840 4.329 -0.489 RESID 104 (A): CA 52.400 52.400 51.824 0.577 RESID 104 (A): CB 17.800 17.800 19.390 -1.590 RESID 104 (A): H 9.210 9.210 8.552 0.658 RESID 105 (K): N 127.100 127.100 125.043 2.057 RESID 105 (K): HA 4.230 4.230 4.453 -0.223 RESID 105 (K): CA 56.200 56.200 55.698 0.502 RESID 105 (K): H 8.670 8.670 8.632 0.038 RESID 112 (V): HA 4.500 4.500 4.243 0.257 RESID 112 (V): CA 62.200 62.200 61.820 0.380 RESID 112 (V): CB 33.500 33.500 32.781 0.719 RESID 113 (I): N 125.200 125.200 124.416 0.784 RESID 113 (I): HA 4.520 4.520 4.394 0.126 RESID 113 (I): CA 59.900 59.900 60.300 -0.400 RESID 113 (I): CB 41.700 41.700 38.156 3.544 RESID 113 (I): H 8.760 8.760 8.245 0.515 RESID 114 (T): N 119.000 119.000 122.048 -3.048 RESID 114 (T): HA 4.560 4.560 4.435 0.125 RESID 114 (T): CA 62.300 62.300 62.393 -0.093 RESID 114 (T): CB 69.400 69.400 70.052 -0.651 RESID 114 (T): H 8.380 8.380 8.339 0.041 RESID 115 (D): N 126.200 126.200 127.280 -1.080 RESID 115 (D): HA 4.650 4.650 4.929 -0.279 RESID 115 (D): CA 54.500 54.500 53.584 0.916 RESID 115 (D): CB 43.300 43.300 43.648 -0.348 RESID 115 (D): H 8.920 8.920 8.645 0.275 RESID 116 (T): HA 3.990 3.990 4.165 -0.175 RESID 116 (T): CA 64.800 64.800 64.463 0.337 RESID 116 (T): CB 69.200 69.200 69.169 0.031 RESID 117 (D): N 120.500 120.500 119.642 0.858 RESID 117 (D): CA 54.800 54.800 54.252 0.548 RESID 117 (D): CB 39.700 39.700 41.238 -1.538 RESID 117 (D): H 8.360 8.360 8.126 0.234 RESID 118 (G): N 108.600 108.600 109.425 -0.825 RESID 118 (G): CA 45.800 45.800 45.215 0.585 RESID 118 (G): H 8.310 8.310 7.739 0.571 RESID 119 (V): N 118.600 118.600 119.524 -0.924 RESID 119 (V): HA 4.200 4.200 4.198 0.002 RESID 119 (V): CA 63.200 63.200 61.320 1.880 RESID 119 (V): CB 36.000 36.000 33.033 2.967 RESID 119 (V): H 8.500 8.500 7.621 0.879 RESID 120 (T): N 123.300 123.300 117.258 6.042 RESID 120 (T): HA 4.030 4.030 4.373 -0.343 RESID 120 (T): CA 64.800 64.800 62.031 2.769 RESID 120 (T): CB 68.400 68.400 69.564 -1.164 RESID 120 (T): H 9.700 9.700 8.344 1.356 RESID 121 (K): N 125.500 125.500 127.189 -1.689 RESID 121 (K): HA 4.550 4.550 4.543 0.007 RESID 121 (K): CA 54.300 54.300 55.743 -1.443 RESID 121 (K): H 8.650 8.650 8.662 -0.012 RESID 122 (H): N 121.400 121.400 120.056 1.344 RESID 122 (H): HA 5.080 5.080 5.127 -0.047 RESID 122 (H): CA 51.600 51.600 53.753 -2.153 RESID 122 (H): CB 31.600 31.600 32.435 -0.835 RESID 122 (H): H 8.580 8.580 8.220 0.360 RESID 123 (G): N 114.000 114.000 109.540 4.460 RESID 123 (G): CA 44.200 44.200 44.354 -0.154 RESID 123 (G): H 10.010 10.010 8.765 1.245 RESID 124 (I): N 124.000 124.000 125.005 -1.005 RESID 124 (I): HA 4.480 4.480 4.470 0.010 RESID 124 (I): CA 60.700 60.700 59.289 1.411 RESID 124 (I): CB 41.100 41.100 39.328 1.772 RESID 124 (I): H 8.740 8.740 8.420 0.320 RESID 125 (I): N 126.200 126.200 130.419 -4.219 RESID 125 (I): HA 4.780 4.780 4.336 0.444 RESID 125 (I): CA 60.100 60.100 60.400 -0.300 RESID 125 (I): CB 41.800 41.800 39.929 1.871 RESID 125 (I): H 8.640 8.640 8.852 -0.212 RESID 126 (K): N 126.300 126.300 128.653 -2.353 RESID 126 (K): HA 5.410 5.410 4.753 0.657 RESID 126 (K): CA 55.600 55.600 55.018 0.582 RESID 126 (K): CB 36.100 36.100 34.706 1.394 RESID 126 (K): H 8.990 8.990 8.589 0.401 RESID 127 (V): N 126.300 126.300 125.294 1.006 RESID 127 (V): HA 4.560 4.560 4.141 0.419 RESID 127 (V): CA 61.100 61.100 60.151 0.949 RESID 127 (V): CB 36.000 36.000 34.947 1.053 RESID 127 (V): H 8.880 8.880 8.829 0.051 RESID 128 (R): N 126.600 126.600 122.689 3.911 RESID 128 (R): HA 4.960 4.960 5.358 -0.398 RESID 128 (R): CA 55.600 55.600 53.756 1.844 RESID 128 (R): CB 32.600 32.600 31.230 1.370 RESID 128 (R): H 8.720 8.720 7.853 0.867 RESID 129 (F): N 125.700 125.700 125.275 0.425 RESID 129 (F): HA 5.610 5.610 5.263 0.347 RESID 129 (F): CA 56.600 56.600 56.253 0.347 RESID 129 (F): CB 42.400 42.400 40.729 1.671 RESID 129 (F): H 9.720 9.720 9.212 0.508 RESID 130 (T): N 114.700 114.700 118.599 -3.899 RESID 130 (T): HA 5.070 5.070 4.871 0.199 RESID 130 (T): CA 61.800 61.800 61.774 0.026 RESID 130 (T): CB 71.100 71.100 70.659 0.441 RESID 130 (T): H 9.100 9.100 9.417 -0.317 RESID 131 (I): N 123.000 123.000 123.072 -0.072 RESID 131 (I): CA 61.400 61.400 60.724 0.676 RESID 131 (I): H 8.400 8.400 8.242 0.158 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.895 -1.481 ----- RESID 6 (A): 0.991 -1.068 ----- -0.679 0.782 0.331 RESID 7 (S): -2.480 -0.697 ----- 0.976 ----- -0.007 RESID 8 (R): 2.875 -0.116 ----- 0.747 -0.059 -0.388 RESID 9 (A): -2.509 0.123 ----- 0.618 2.216 -0.441 RESID 10 (L): 0.391 -0.940 ----- 0.239 0.763 0.715 RESID 11 (Q): -0.758 -0.405 ----- 1.792 -0.136 -1.009 RESID 12 (K): -4.457 -0.637 ----- -0.223 0.523 0.070 RESID 13 (A): 0.164 0.028 ----- 0.320 1.422 0.277 RESID 14 (T): -7.009 -0.489 ----- -0.421 0.300 0.380 RESID 15 (V): 1.159 -0.341 ----- 2.017 -0.184 -0.812 RESID 16 (E): -2.792 0.078 ----- -0.343 -0.222 -0.776 RESID 17 (N): 1.423 -0.383 ----- 1.046 0.186 0.033 RESID 18 (L): -0.534 -0.230 ----- 2.240 0.676 0.362 RESID 19 (E): -2.060 0.362 ----- 1.004 0.295 0.416 RESID 20 (S): -4.959 -0.032 ----- -1.692 ----- -0.278 RESID 21 (Y): -0.101 0.299 ----- 2.079 0.041 -0.511 RESID 22 (Q): 1.628 -0.060 ----- 1.101 0.243 0.365 RESID 23 (P): ----- -0.304 ----- ----- ----- ----- RESID 24 (L): -5.854 0.156 ----- -0.539 0.978 -0.963 RESID 25 (M): 1.458 0.046 ----- -0.492 -2.425 -0.185 RESID 26 (E): -2.503 -0.049 ----- 0.060 0.544 0.668 RESID 27 (M): -1.106 0.024 ----- 0.585 2.724 -0.074 RESID 28 (V): -9.243 0.173 ----- -2.206 1.558 -0.511 RESID 29 (N): -6.918 -0.188 ----- 2.156 0.444 -0.351 RESID 30 (Q): -9.876 0.096 ----- 0.311 0.527 -0.932 RESID 31 (V): 0.559 -0.031 ----- 0.953 2.797 0.814 RESID 32 (T): -3.333 0.161 ----- -1.721 -1.747 0.535 RESID 33 (E): ----- ----- ----- ----- ----- -0.609 RESID 35 (P): ----- -0.597 ----- ----- ----- ----- RESID 36 (G): 2.264 ----- ----- -1.162 ----- 0.147 RESID 37 (K): ----- -0.283 ----- 1.097 1.652 -1.558 RESID 38 (D): -2.792 -0.160 ----- 0.135 -0.719 0.603 RESID 39 (D): 2.488 -0.337 ----- 1.770 -1.381 -0.624 RESID 40 (P): ----- 0.264 ----- -0.475 0.006 ----- RESID 41 (Y): 1.109 -0.272 ----- -1.035 -0.255 0.345 RESID 42 (P): ----- 0.238 ----- -0.205 2.490 ----- RESID 43 (Y): -3.530 0.358 ----- -0.265 1.289 0.101 RESID 44 (V): -1.044 0.784 ----- 0.074 -0.827 -0.085 RESID 45 (V): 7.881 0.142 ----- 0.654 -0.782 1.289 RESID 46 (I): 5.273 -0.735 ----- 0.897 0.500 0.177 RESID 47 (G): 2.782 ----- ----- -0.468 ----- -0.124 RESID 48 (D): -1.255 -0.788 ----- 1.833 -1.688 -0.217 RESID 49 (Q): -6.508 0.152 ----- -0.639 0.411 -0.095 RESID 50 (S): -0.513 ----- ----- -0.036 0.493 0.580 RESID 53 (P): ----- -0.320 ----- ----- ----- ----- RESID 54 (F): 0.475 0.172 ----- -4.283 -1.157 0.193 RESID 56 (T): ----- 0.431 ----- ----- ----- ----- RESID 57 (K): -1.373 0.232 ----- 1.277 -1.681 0.202 RESID 58 (S): -1.561 0.546 ----- -3.967 0.703 -0.452 RESID 63 (N): -1.191 -0.092 ----- 0.789 0.753 0.457 RESID 64 (I): -1.932 0.162 ----- 1.466 4.248 -0.108 RESID 65 (T): 1.768 0.419 ----- 1.053 0.470 0.359 RESID 66 (M): 1.779 -0.052 ----- 0.585 0.263 0.362 RESID 67 (D): 2.551 -0.008 ----- 0.412 -1.348 -0.564 RESID 68 (F): 0.539 -0.554 ----- 1.909 1.739 0.217 RESID 69 (H): -0.126 0.499 ----- 0.260 2.561 -0.018 RESID 70 (V): 2.430 0.409 ----- 2.665 -0.098 1.156 RESID 71 (W): 2.632 -0.022 ----- 0.586 -1.631 0.300 RESID 72 (G): ----- ----- ----- 0.532 ----- ----- RESID 73 (G): -2.202 ----- ----- -0.608 ----- 0.621 RESID 74 (T): -1.141 0.108 ----- 0.120 0.239 0.357 RESID 75 (T): -4.656 ----- ----- -0.714 ----- 0.280 RESID 76 (R): ----- ----- ----- 1.940 -0.142 ----- RESID 77 (A): -1.928 -0.053 ----- 0.770 0.225 -0.032 RESID 78 (E): 0.307 -0.132 ----- 0.282 1.294 -0.023 RESID 79 (A): -1.395 -0.144 ----- 0.099 -0.029 -0.240 RESID 80 (Q): 2.219 -0.222 ----- 0.388 0.041 1.047 RESID 81 (D): 1.868 0.026 ----- 0.623 -0.338 -0.061 RESID 82 (I): 2.679 -0.239 ----- 1.784 0.902 0.184 RESID 83 (S): -1.479 0.509 ----- 1.695 ----- 0.053 RESID 84 (S): -0.039 0.261 ----- -3.730 ----- -0.164 RESID 85 (R): 0.429 -0.171 ----- 0.576 ----- -0.635 RESID 86 (V): -0.124 -0.254 ----- 1.083 -0.708 0.261 RESID 87 (L): -2.173 -0.159 ----- -0.049 0.225 -0.591 RESID 88 (E): -1.092 -0.282 ----- 0.063 1.059 -0.008 RESID 89 (A): 0.469 -0.659 ----- -0.410 1.222 0.101 RESID 90 (L): -5.351 -0.324 ----- -0.598 2.031 -0.826 RESID 91 (T): -8.204 0.095 ----- -1.033 2.966 -0.341 RESID 92 (Y): 0.989 -0.004 ----- 0.011 -1.614 0.366 RESID 93 (K): -3.233 0.077 ----- 1.450 0.675 -0.512 RESID 94 (P): ----- -0.049 ----- 1.071 0.182 ----- RESID 95 (L): 2.208 0.236 ----- -1.318 2.894 -0.246 RESID 96 (M): -0.309 0.142 ----- 0.587 0.279 0.117 RESID 97 (F): -2.746 -0.555 ----- 2.508 1.867 -0.622 RESID 98 (E): -1.258 -0.368 ----- 1.529 1.032 -0.401 RESID 99 (G): 3.654 ----- ----- 0.834 ----- 0.074 RESID 100 (F): -3.584 0.167 ----- 2.290 3.066 0.735 RESID 101 (T): -7.031 0.296 ----- 0.705 1.460 0.013 RESID 102 (F): -1.979 0.387 ----- -0.003 1.706 0.786 RESID 103 (V): -2.449 0.070 ----- 1.036 -0.160 -0.606 RESID 104 (A): 0.714 -0.489 ----- 0.577 -1.590 0.658 RESID 105 (K): 2.057 -0.223 ----- 0.502 ----- 0.038 RESID 112 (V): ----- 0.257 ----- 0.380 0.719 ----- RESID 113 (I): 0.784 0.126 ----- -0.400 3.544 0.515 RESID 114 (T): -3.048 0.125 ----- -0.093 -0.651 0.041 RESID 115 (D): -1.080 -0.279 ----- 0.916 -0.348 0.275 RESID 116 (T): ----- -0.175 ----- 0.337 0.031 ----- RESID 117 (D): 0.858 ----- ----- 0.548 -1.538 0.234 RESID 118 (G): -0.825 ----- ----- 0.585 ----- 0.571 RESID 119 (V): -0.924 0.002 ----- 1.880 2.967 0.879 RESID 120 (T): 6.042 -0.343 ----- 2.769 -1.164 1.356 RESID 121 (K): -1.689 0.007 ----- -1.443 ----- -0.012 RESID 122 (H): 1.344 -0.047 ----- -2.153 -0.835 0.360 RESID 123 (G): 4.460 ----- ----- -0.154 ----- 1.245 RESID 124 (I): -1.005 0.010 ----- 1.411 1.772 0.320 RESID 125 (I): -4.219 0.444 ----- -0.300 1.871 -0.212 RESID 126 (K): -2.353 0.657 ----- 0.582 1.394 0.401 RESID 127 (V): 1.006 0.419 ----- 0.949 1.053 0.051 RESID 128 (R): 3.911 -0.398 ----- 1.844 1.370 0.867 RESID 129 (F): 0.425 0.347 ----- 0.347 1.671 0.508 RESID 130 (T): -3.899 0.199 ----- 0.026 0.441 -0.317 RESID 131 (I): -0.072 ----- ----- 0.676 ----- 0.158 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 99 Average Difference: 0.796 +/- 3.145 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 114 Average Difference: 0.026 +/- 0.397 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: 1.301 ppm Count: 108 Average Difference: -0.362 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 93 Average Difference: -0.512 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 101 Average Difference: -0.073 +/- 0.535 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.766 -0.526 RESID 3 (W): CB 29.900 29.900 30.450 -0.550 RESID 5 (L): CA 57.800 57.800 56.825 0.975 RESID 5 (L): CB 39.700 39.700 40.867 -1.167 RESID 6 (A): N 122.500 122.500 121.924 0.576 RESID 6 (A): HA 2.980 2.980 4.124 -1.144 RESID 6 (A): CA 54.700 54.700 55.415 -0.715 RESID 6 (A): CB 18.800 18.800 18.320 0.480 RESID 6 (A): H 8.150 8.150 8.527 -0.377 RESID 7 (S): N 112.300 112.300 113.928 -1.628 RESID 7 (S): HA 3.660 3.660 4.308 -0.648 RESID 7 (S): CA 62.300 62.300 61.811 0.489 RESID 7 (S): H 7.910 7.910 8.306 -0.396 RESID 8 (R): N 122.300 122.300 120.894 1.406 RESID 8 (R): HA 3.950 3.950 4.227 -0.277 RESID 8 (R): CA 58.600 58.600 58.078 0.522 RESID 8 (R): CB 29.800 29.800 30.116 -0.316 RESID 8 (R): H 7.390 7.390 7.756 -0.366 RESID 9 (A): N 121.500 121.500 123.159 -1.659 RESID 9 (A): HA 3.870 3.870 3.799 0.071 RESID 9 (A): CA 55.000 55.000 54.300 0.700 RESID 9 (A): CB 19.200 19.200 16.826 2.374 RESID 9 (A): H 7.720 7.720 8.442 -0.722 RESID 10 (L): N 119.000 119.000 120.063 -1.063 RESID 10 (L): HA 2.910 2.910 4.122 -1.212 RESID 10 (L): CA 57.600 57.600 57.632 -0.032 RESID 10 (L): CB 40.000 40.000 40.722 -0.723 RESID 10 (L): H 7.940 7.940 7.546 0.394 RESID 11 (Q): N 119.300 119.300 118.324 0.976 RESID 11 (Q): HA 3.350 3.350 3.862 -0.512 RESID 11 (Q): CA 60.700 60.700 58.913 1.787 RESID 11 (Q): CB 28.000 28.000 28.153 -0.153 RESID 11 (Q): H 7.390 7.390 8.380 -0.990 RESID 12 (K): N 116.200 116.200 120.025 -3.825 RESID 12 (K): HA 3.620 3.620 4.133 -0.513 RESID 12 (K): CA 58.300 58.300 58.455 -0.155 RESID 12 (K): CB 31.800 31.800 31.396 0.404 RESID 12 (K): H 7.470 7.470 7.621 -0.151 RESID 13 (A): N 121.700 121.700 122.600 -0.900 RESID 13 (A): HA 4.170 4.170 4.363 -0.193 RESID 13 (A): CA 55.400 55.400 55.016 0.384 RESID 13 (A): CB 19.600 19.600 18.525 1.075 RESID 13 (A): H 8.560 8.560 8.290 0.270 RESID 14 (T): N 108.700 108.700 116.074 -7.374 RESID 14 (T): HA 3.650 3.650 4.187 -0.537 RESID 14 (T): CA 66.500 66.500 66.961 -0.461 RESID 14 (T): CB 69.300 69.300 68.885 0.415 RESID 14 (T): H 8.210 8.210 8.323 -0.113 RESID 15 (V): N 122.600 122.600 121.781 0.819 RESID 15 (V): HA 3.400 3.400 3.882 -0.482 RESID 15 (V): CA 68.400 68.400 66.416 1.984 RESID 15 (V): CB 31.500 31.500 32.003 -0.503 RESID 15 (V): H 7.570 7.570 8.359 -0.789 RESID 16 (E): N 117.400 117.400 119.874 -2.474 RESID 16 (E): HA 4.170 4.170 4.032 0.138 RESID 16 (E): CA 59.700 59.700 59.590 0.110 RESID 16 (E): CB 29.200 29.200 29.584 -0.384 RESID 16 (E): H 7.560 7.560 8.192 -0.632 RESID 17 (N): N 120.900 120.900 118.891 2.009 RESID 17 (N): HA 4.230 4.230 4.648 -0.418 RESID 17 (N): CA 57.200 57.200 55.779 1.421 RESID 17 (N): CB 37.900 37.900 38.072 -0.172 RESID 17 (N): H 8.150 8.150 8.142 0.008 RESID 18 (L): N 119.500 119.500 119.627 -0.127 RESID 18 (L): HA 3.920 3.920 4.210 -0.290 RESID 18 (L): CA 60.100 60.100 57.927 2.173 RESID 18 (L): CB 42.600 42.600 41.853 0.747 RESID 18 (L): H 8.500 8.500 8.267 0.233 RESID 19 (E): N 112.100 112.100 116.689 -4.589 RESID 19 (E): HA 4.600 4.600 4.153 0.447 RESID 19 (E): CA 58.700 58.700 58.355 0.345 RESID 19 (E): CB 30.200 30.200 29.677 0.523 RESID 19 (E): H 8.450 8.450 7.849 0.601 RESID 20 (S): N 110.300 110.300 114.392 -4.092 RESID 20 (S): HA 4.490 4.490 4.409 0.081 RESID 20 (S): CA 58.600 58.600 60.322 -1.722 RESID 20 (S): H 7.570 7.570 7.857 -0.287 RESID 21 (Y): N 125.300 125.300 124.513 0.787 RESID 21 (Y): HA 4.580 4.580 4.054 0.526 RESID 21 (Y): CA 57.700 57.700 56.013 1.687 RESID 21 (Y): CB 37.400 37.400 37.572 -0.171 RESID 21 (Y): H 7.560 7.560 8.131 -0.571 RESID 22 (Q): N 130.000 130.000 127.370 2.630 RESID 22 (Q): HA 3.850 3.850 3.815 0.035 RESID 22 (Q): CA 60.800 60.800 59.855 0.945 RESID 22 (Q): CB 26.300 26.300 25.710 0.590 RESID 22 (Q): H 8.710 8.710 8.073 0.637 RESID 23 (P): HA 4.010 4.010 4.140 -0.130 RESID 24 (L): N 112.400 112.400 117.364 -4.964 RESID 24 (L): HA 4.210 4.210 4.123 0.087 RESID 24 (L): CA 57.300 57.300 57.344 -0.045 RESID 24 (L): CB 43.100 43.100 42.353 0.747 RESID 24 (L): H 6.720 6.720 7.820 -1.100 RESID 25 (M): N 116.900 116.900 115.744 1.156 RESID 25 (M): HA 4.510 4.510 4.218 0.292 RESID 25 (M): CA 55.900 55.900 56.602 -0.702 RESID 25 (M): CB 29.100 29.100 31.388 -2.288 RESID 25 (M): H 7.620 7.620 7.461 0.159 RESID 26 (E): N 116.100 116.100 117.868 -1.768 RESID 26 (E): HA 4.140 4.140 4.200 -0.060 RESID 26 (E): CA 58.400 58.400 57.905 0.495 RESID 26 (E): CB 30.300 30.300 29.983 0.317 RESID 26 (E): H 8.060 8.060 8.229 -0.169 RESID 27 (M): N 115.100 115.100 116.654 -1.554 RESID 27 (M): HA 4.450 4.450 4.539 -0.089 RESID 27 (M): CA 57.000 57.000 56.799 0.201 RESID 27 (M): CB 36.500 36.500 34.901 1.599 RESID 27 (M): H 7.920 7.920 7.432 0.488 RESID 28 (V): N 107.100 107.100 117.662 -10.562 RESID 28 (V): HA 4.710 4.710 4.452 0.258 RESID 28 (V): CA 58.600 58.600 60.396 -1.796 RESID 28 (V): CB 36.500 36.500 35.258 1.242 RESID 28 (V): H 7.180 7.180 7.969 -0.789 RESID 29 (N): N 115.300 115.300 123.968 -8.668 RESID 29 (N): HA 4.700 4.700 4.872 -0.172 RESID 29 (N): CA 55.800 55.800 54.110 1.690 RESID 29 (N): CB 40.400 40.400 39.541 0.859 RESID 29 (N): H 8.670 8.670 9.177 -0.507 RESID 30 (Q): N 108.900 108.900 119.906 -11.006 RESID 30 (Q): HA 4.620 4.620 4.563 0.057 RESID 30 (Q): CA 55.600 55.600 54.901 0.699 RESID 30 (Q): CB 30.400 30.400 27.557 2.843 RESID 30 (Q): H 7.190 7.190 8.594 -1.403 RESID 31 (V): N 122.000 122.000 117.765 4.235 RESID 31 (V): HA 4.910 4.910 5.175 -0.265 RESID 31 (V): CA 62.600 62.600 61.034 1.566 RESID 31 (V): CB 33.800 33.800 30.831 2.969 RESID 31 (V): H 8.860 8.860 7.530 1.330 RESID 32 (T): N 119.200 119.200 120.778 -1.578 RESID 32 (T): HA 4.900 4.900 4.787 0.113 RESID 32 (T): CA 59.100 59.100 59.576 -0.476 RESID 32 (T): CB 70.100 70.100 71.449 -1.349 RESID 32 (T): H 8.910 8.910 8.598 0.312 RESID 33 (E): H 8.200 8.200 9.011 -0.811 RESID 35 (P): HA 4.120 4.120 4.534 -0.414 RESID 36 (G): N 111.100 111.100 111.855 -0.755 RESID 36 (G): CA 44.700 44.700 45.434 -0.734 RESID 36 (G): H 8.570 8.570 8.757 -0.187 RESID 37 (K): HA 3.820 3.820 4.646 -0.826 RESID 37 (K): CA 58.800 58.800 57.830 0.970 RESID 37 (K): CB 32.600 32.600 32.486 0.114 RESID 37 (K): H 7.070 7.070 8.529 -1.459 RESID 38 (D): N 116.100 116.100 117.625 -1.525 RESID 38 (D): HA 4.570 4.570 4.588 -0.018 RESID 38 (D): CA 53.500 53.500 53.414 0.086 RESID 38 (D): CB 40.800 40.800 39.297 1.503 RESID 38 (D): H 8.250 8.250 8.399 -0.149 RESID 39 (D): N 123.300 123.300 119.709 3.591 RESID 39 (D): HA 4.450 4.450 4.558 -0.108 RESID 39 (D): CA 53.500 53.500 51.904 1.596 RESID 39 (D): CB 39.300 39.300 40.316 -1.016 RESID 39 (D): H 7.070 7.070 7.518 -0.448 RESID 40 (P): HA 4.300 4.300 4.248 0.052 RESID 40 (P): CA 62.500 62.500 62.734 -0.234 RESID 40 (P): CB 32.100 32.100 32.240 -0.140 RESID 41 (Y): N 122.700 122.700 121.078 1.622 RESID 41 (Y): HA 4.600 4.600 4.730 -0.130 RESID 41 (Y): CA 55.100 55.100 57.249 -2.149 RESID 41 (Y): CB 37.500 37.500 38.146 -0.646 RESID 41 (Y): H 8.200 8.200 8.125 0.075 RESID 42 (P): HA 5.600 5.600 5.197 0.403 RESID 42 (P): CA 62.500 62.500 62.325 0.175 RESID 42 (P): CB 36.100 36.100 33.230 2.870 RESID 43 (Y): N 113.000 113.000 115.840 -2.840 RESID 43 (Y): HA 5.160 5.160 4.827 0.333 RESID 43 (Y): CA 57.700 57.700 57.956 -0.256 RESID 43 (Y): CB 40.900 40.900 39.642 1.258 RESID 43 (Y): H 8.640 8.640 8.599 0.041 RESID 44 (V): N 118.300 118.300 120.417 -2.117 RESID 44 (V): HA 5.500 5.500 5.041 0.459 RESID 44 (V): CA 60.800 60.800 61.049 -0.249 RESID 44 (V): CB 35.300 35.300 35.060 0.240 RESID 44 (V): H 8.210 8.210 8.328 -0.118 RESID 45 (V): N 127.100 127.100 120.525 6.575 RESID 45 (V): HA 5.510 5.510 5.160 0.350 RESID 45 (V): CA 59.700 59.700 58.922 0.778 RESID 45 (V): CB 35.300 35.300 35.241 0.059 RESID 45 (V): H 9.960 9.960 8.650 1.310 RESID 46 (I): N 126.500 126.500 123.132 3.368 RESID 46 (I): HA 3.990 3.990 4.581 -0.591 RESID 46 (I): CA 60.900 60.900 60.624 0.276 RESID 46 (I): CB 38.200 38.200 37.141 1.059 RESID 46 (I): H 8.160 8.160 8.154 0.006 RESID 47 (G): N 116.200 116.200 113.636 2.564 RESID 47 (G): CA 44.900 44.900 45.375 -0.475 RESID 47 (G): H 8.100 8.100 8.634 -0.534 RESID 48 (D): N 118.000 118.000 119.108 -1.108 RESID 48 (D): HA 4.490 4.490 5.277 -0.787 RESID 48 (D): CA 54.900 54.900 53.157 1.743 RESID 48 (D): CB 42.500 42.500 43.903 -1.403 RESID 48 (D): H 8.150 8.150 8.330 -0.180 RESID 49 (Q): N 118.000 118.000 123.871 -5.871 RESID 49 (Q): HA 4.910 4.910 4.607 0.303 RESID 49 (Q): CA 55.000 55.000 55.889 -0.889 RESID 49 (Q): CB 31.100 31.100 29.511 1.589 RESID 49 (Q): H 8.400 8.400 8.586 -0.186 RESID 50 (S): N 115.900 115.900 119.410 -3.510 RESID 50 (S): CA 58.200 58.200 58.773 -0.573 RESID 50 (S): CB 64.700 64.700 64.466 0.234 RESID 50 (S): H 8.770 8.770 8.434 0.336 RESID 53 (P): HA 4.300 4.300 4.561 -0.261 RESID 54 (F): N 126.200 126.200 119.994 6.206 RESID 54 (F): HA 4.860 4.860 4.736 0.124 RESID 54 (F): CA 53.100 53.100 56.139 -3.039 RESID 54 (F): CB 40.400 40.400 42.292 -1.892 RESID 54 (F): H 8.620 8.620 8.384 0.236 RESID 56 (T): HA 4.910 4.910 4.381 0.529 RESID 57 (K): N 123.900 123.900 121.558 2.342 RESID 57 (K): HA 4.670 4.670 4.170 0.500 RESID 57 (K): CA 56.900 56.900 56.722 0.178 RESID 57 (K): CB 31.400 31.400 31.692 -0.292 RESID 57 (K): H 8.760 8.760 8.420 0.340 RESID 58 (S): N 113.900 113.900 114.060 -0.160 RESID 58 (S): HA 4.690 4.690 4.663 0.027 RESID 58 (S): CA 55.000 55.000 57.350 -2.350 RESID 58 (S): CB 63.000 63.000 64.124 -1.124 RESID 58 (S): H 8.400 8.400 7.887 0.513 RESID 63 (N): N 117.100 117.100 119.340 -2.240 RESID 63 (N): HA 5.660 5.660 4.933 0.727 RESID 63 (N): CA 53.100 53.100 53.057 0.043 RESID 63 (N): CB 41.400 41.400 42.185 -0.785 RESID 63 (N): H 8.260 8.260 8.045 0.215 RESID 64 (I): N 120.300 120.300 121.908 -1.608 RESID 64 (I): HA 4.620 4.620 4.505 0.115 RESID 64 (I): CA 61.300 61.300 59.593 1.707 RESID 64 (I): CB 43.200 43.200 38.964 4.236 RESID 64 (I): H 8.910 8.910 8.639 0.271 RESID 65 (T): N 124.100 124.100 119.597 4.503 RESID 65 (T): HA 5.490 5.490 4.755 0.735 RESID 65 (T): CA 61.900 61.900 60.637 1.263 RESID 65 (T): CB 70.200 70.200 70.408 -0.208 RESID 65 (T): H 8.940 8.940 8.432 0.508 RESID 66 (M): N 126.700 126.700 126.599 0.101 RESID 66 (M): HA 5.050 5.050 5.146 -0.096 RESID 66 (M): CA 55.100 55.100 54.268 0.832 RESID 66 (M): CB 38.100 38.100 37.305 0.795 RESID 66 (M): H 9.200 9.200 9.060 0.140 RESID 67 (D): N 123.500 123.500 119.971 3.529 RESID 67 (D): HA 5.410 5.410 5.310 0.100 RESID 67 (D): CA 53.000 53.000 52.423 0.577 RESID 67 (D): CB 43.500 43.500 44.750 -1.250 RESID 67 (D): H 7.720 7.720 8.255 -0.535 RESID 68 (F): N 116.900 116.900 115.011 1.889 RESID 68 (F): HA 4.830 4.830 5.404 -0.574 RESID 68 (F): CA 57.000 57.000 54.998 2.002 RESID 68 (F): CB 43.000 43.000 41.559 1.442 RESID 68 (F): H 9.130 9.130 8.827 0.303 RESID 69 (H): N 120.400 120.400 120.229 0.171 RESID 69 (H): HA 5.430 5.430 4.605 0.825 RESID 69 (H): CA 55.200 55.200 54.553 0.647 RESID 69 (H): CB 35.100 35.100 31.422 3.678 RESID 69 (H): H 9.350 9.350 9.431 -0.081 RESID 70 (V): N 124.900 124.900 124.023 0.877 RESID 70 (V): HA 4.440 4.440 4.253 0.187 RESID 70 (V): CA 62.000 62.000 61.738 0.262 RESID 70 (V): CB 34.300 34.300 32.859 1.441 RESID 70 (V): H 9.610 9.610 8.244 1.366 RESID 71 (W): N 129.500 129.500 126.654 2.846 RESID 71 (W): HA 4.940 4.940 5.036 -0.096 RESID 71 (W): CA 55.800 55.800 55.163 0.637 RESID 71 (W): CB 31.000 31.000 33.397 -2.397 RESID 71 (W): H 8.790 8.790 9.126 -0.336 RESID 72 (G): CA 44.400 44.400 44.574 -0.174 RESID 73 (G): N 105.500 105.500 107.123 -1.623 RESID 73 (G): CA 44.800 44.800 45.530 -0.730 RESID 73 (G): H 8.710 8.710 8.535 0.175 RESID 74 (T): N 114.200 114.200 115.249 -1.049 RESID 74 (T): HA 4.460 4.460 4.458 0.002 RESID 74 (T): CA 62.700 62.700 62.323 0.377 RESID 74 (T): CB 70.000 70.000 69.670 0.330 RESID 74 (T): H 9.010 9.010 8.144 0.866 RESID 75 (T): N 110.800 110.800 114.887 -4.087 RESID 75 (T): CA 59.100 59.100 61.506 -2.406 RESID 75 (T): H 7.960 7.960 7.802 0.158 RESID 76 (R): CA 60.300 60.300 59.791 0.509 RESID 76 (R): CB 29.600 29.600 30.332 -0.732 RESID 77 (A): N 120.500 120.500 120.596 -0.096 RESID 77 (A): HA 4.020 4.020 4.241 -0.221 RESID 77 (A): CA 55.400 55.400 54.395 1.005 RESID 77 (A): CB 18.700 18.700 18.075 0.625 RESID 77 (A): H 8.290 8.290 8.239 0.051 RESID 78 (E): N 118.800 118.800 119.945 -1.145 RESID 78 (E): HA 4.040 4.040 4.043 -0.003 RESID 78 (E): CA 59.700 59.700 58.943 0.757 RESID 78 (E): CB 30.500 30.500 29.011 1.489 RESID 78 (E): H 7.930 7.930 8.716 -0.786 RESID 79 (A): N 119.700 119.700 121.293 -1.593 RESID 79 (A): HA 3.880 3.880 4.085 -0.205 RESID 79 (A): CA 55.500 55.500 55.312 0.188 RESID 79 (A): CB 18.400 18.400 18.422 -0.022 RESID 79 (A): H 7.470 7.470 7.752 -0.282 RESID 80 (Q): N 120.700 120.700 118.165 2.535 RESID 80 (Q): HA 3.830 3.830 4.118 -0.288 RESID 80 (Q): CA 59.200 59.200 57.939 1.261 RESID 80 (Q): CB 28.700 28.700 28.570 0.130 RESID 80 (Q): H 8.690 8.690 7.843 0.847 RESID 81 (D): N 123.100 123.100 121.476 1.624 RESID 81 (D): HA 4.370 4.370 4.396 -0.026 RESID 81 (D): CA 58.500 58.500 57.676 0.824 RESID 81 (D): CB 40.300 40.300 40.760 -0.460 RESID 81 (D): H 8.480 8.480 8.104 0.376 RESID 82 (I): N 119.300 119.300 116.183 3.117 RESID 82 (I): HA 3.540 3.540 3.834 -0.294 RESID 82 (I): CA 66.700 66.700 64.866 1.834 RESID 82 (I): CB 38.500 38.500 37.530 0.970 RESID 82 (I): H 8.340 8.340 8.272 0.068 RESID 83 (S): N 114.800 114.800 116.716 -1.916 RESID 83 (S): HA 4.560 4.560 4.035 0.525 RESID 83 (S): CA 63.500 63.500 62.107 1.393 RESID 83 (S): H 7.880 7.880 7.817 0.063 RESID 84 (S): N 117.400 117.400 117.464 -0.064 RESID 84 (S): HA 4.400 4.400 4.196 0.204 RESID 84 (S): CA 58.100 58.100 61.657 -3.557 RESID 84 (S): H 8.320 8.320 8.487 -0.167 RESID 85 (R): N 121.100 121.100 121.338 -0.238 RESID 85 (R): HA 4.090 4.090 4.258 -0.168 RESID 85 (R): CA 58.700 58.700 58.183 0.517 RESID 85 (R): H 7.780 7.780 8.471 -0.691 RESID 86 (V): N 121.200 121.200 121.502 -0.302 RESID 86 (V): HA 3.360 3.360 3.749 -0.389 RESID 86 (V): CA 67.500 67.500 66.093 1.407 RESID 86 (V): CB 31.000 31.000 31.468 -0.468 RESID 86 (V): H 8.190 8.190 8.106 0.084 RESID 87 (L): N 117.500 117.500 121.012 -3.512 RESID 87 (L): HA 3.690 3.690 3.882 -0.192 RESID 87 (L): CA 58.300 58.300 58.474 -0.174 RESID 87 (L): CB 41.300 41.300 40.932 0.368 RESID 87 (L): H 7.330 7.330 7.884 -0.554 RESID 88 (E): N 118.500 118.500 119.569 -1.069 RESID 88 (E): HA 3.620 3.620 3.871 -0.251 RESID 88 (E): CA 59.100 59.100 59.201 -0.101 RESID 88 (E): CB 30.600 30.600 29.524 1.076 RESID 88 (E): H 7.810 7.810 8.288 -0.478 RESID 89 (A): N 121.800 121.800 121.638 0.162 RESID 89 (A): HA 3.060 3.060 3.775 -0.715 RESID 89 (A): CA 54.400 54.400 54.831 -0.431 RESID 89 (A): CB 20.200 20.200 18.595 1.605 RESID 89 (A): H 7.820 7.820 7.646 0.174 RESID 90 (L): N 113.600 113.600 117.872 -4.272 RESID 90 (L): HA 4.020 4.020 4.117 -0.097 RESID 90 (L): CA 57.200 57.200 57.915 -0.715 RESID 90 (L): CB 43.700 43.700 41.953 1.747 RESID 90 (L): H 7.570 7.570 8.418 -0.848 RESID 91 (T): N 102.400 102.400 108.633 -6.233 RESID 91 (T): HA 4.510 4.510 4.684 -0.173 RESID 91 (T): CA 61.500 61.500 61.986 -0.486 RESID 91 (T): CB 71.300 71.300 68.832 2.468 RESID 91 (T): H 7.280 7.280 7.522 -0.242 RESID 92 (Y): N 123.600 123.600 122.349 1.251 RESID 92 (Y): HA 4.330 4.330 4.393 -0.063 RESID 92 (Y): CA 59.700 59.700 59.259 0.441 RESID 92 (Y): CB 37.600 37.600 38.959 -1.359 RESID 92 (Y): H 7.900 7.900 7.375 0.525 RESID 93 (K): N 117.500 117.500 120.530 -3.030 RESID 93 (K): HA 4.550 4.550 4.540 0.010 RESID 93 (K): CA 53.700 53.700 52.468 1.232 RESID 93 (K): CB 33.500 33.500 34.048 -0.548 RESID 93 (K): H 7.000 7.000 7.572 -0.572 RESID 94 (P): HA 4.370 4.370 4.530 -0.160 RESID 94 (P): CA 63.600 63.600 62.270 1.329 RESID 94 (P): CB 32.700 32.700 32.724 -0.024 RESID 95 (L): N 125.400 125.400 122.226 3.174 RESID 95 (L): HA 4.620 4.620 4.627 -0.007 RESID 95 (L): CA 53.800 53.800 54.465 -0.666 RESID 95 (L): CB 43.600 43.600 40.159 3.441 RESID 95 (L): H 8.380 8.380 8.665 -0.285 RESID 96 (M): N 123.100 123.100 122.471 0.629 RESID 96 (M): HA 5.480 5.480 4.776 0.704 RESID 96 (M): CA 55.200 55.200 54.705 0.495 RESID 96 (M): CB 37.200 37.200 37.240 -0.040 RESID 96 (M): H 8.480 8.480 8.159 0.321 RESID 97 (F): N 122.900 122.900 125.144 -2.244 RESID 97 (F): HA 4.390 4.390 4.980 -0.590 RESID 97 (F): CA 60.300 60.300 57.331 2.969 RESID 97 (F): CB 43.100 43.100 41.240 1.860 RESID 97 (F): H 8.640 8.640 9.046 -0.406 RESID 98 (E): N 125.300 125.300 124.969 0.331 RESID 98 (E): HA 3.430 3.430 3.668 -0.238 RESID 98 (E): CA 58.200 58.200 58.478 -0.278 RESID 98 (E): CB 28.400 28.400 28.223 0.177 RESID 98 (E): H 8.640 8.640 8.731 -0.091 RESID 99 (G): N 107.100 107.100 107.093 0.007 RESID 99 (G): CA 45.700 45.700 44.856 0.844 RESID 99 (G): H 8.250 8.250 7.978 0.272 RESID 100 (F): N 120.200 120.200 122.255 -2.055 RESID 100 (F): HA 4.730 4.730 4.740 -0.010 RESID 100 (F): CA 57.900 57.900 56.144 1.756 RESID 100 (F): CB 43.000 43.000 41.483 1.517 RESID 100 (F): H 8.310 8.310 8.160 0.150 RESID 101 (T): N 116.100 116.100 122.792 -6.692 RESID 101 (T): HA 4.970 4.970 4.117 0.853 RESID 101 (T): CA 61.900 61.900 60.870 1.030 RESID 101 (T): CB 71.400 71.400 70.937 0.463 RESID 101 (T): H 8.250 8.250 8.148 0.102 RESID 102 (F): N 123.200 123.200 122.701 0.499 RESID 102 (F): HA 5.610 5.610 4.928 0.682 RESID 102 (F): CA 55.600 55.600 55.474 0.126 RESID 102 (F): CB 42.600 42.600 41.142 1.458 RESID 102 (F): H 8.840 8.840 7.595 1.246 RESID 103 (V): N 120.000 120.000 122.555 -2.555 RESID 103 (V): HA 4.500 4.500 4.420 0.080 RESID 103 (V): CA 61.200 61.200 61.159 0.041 RESID 103 (V): CB 35.200 35.200 34.188 1.012 RESID 103 (V): H 8.460 8.460 8.840 -0.380 RESID 104 (A): N 130.400 130.400 130.613 -0.213 RESID 104 (A): HA 3.840 3.840 4.577 -0.737 RESID 104 (A): CA 52.400 52.400 51.253 1.147 RESID 104 (A): CB 17.800 17.800 19.821 -2.021 RESID 104 (A): H 9.210 9.210 8.520 0.690 RESID 105 (K): N 127.100 127.100 124.266 2.834 RESID 105 (K): HA 4.230 4.230 4.252 -0.022 RESID 105 (K): CA 56.200 56.200 56.527 -0.327 RESID 105 (K): H 8.670 8.670 8.445 0.225 RESID 112 (V): HA 4.500 4.500 4.199 0.301 RESID 112 (V): CA 62.200 62.200 62.055 0.145 RESID 112 (V): CB 33.500 33.500 33.176 0.324 RESID 113 (I): N 125.200 125.200 127.084 -1.884 RESID 113 (I): HA 4.520 4.520 4.453 0.067 RESID 113 (I): CA 59.900 59.900 59.517 0.383 RESID 113 (I): CB 41.700 41.700 39.752 1.948 RESID 113 (I): H 8.760 8.760 8.245 0.515 RESID 114 (T): N 119.000 119.000 119.104 -0.104 RESID 114 (T): HA 4.560 4.560 4.519 0.041 RESID 114 (T): CA 62.300 62.300 61.803 0.497 RESID 114 (T): CB 69.400 69.400 70.325 -0.925 RESID 114 (T): H 8.380 8.380 8.359 0.021 RESID 115 (D): N 126.200 126.200 125.673 0.527 RESID 115 (D): HA 4.650 4.650 4.923 -0.273 RESID 115 (D): CA 54.500 54.500 53.880 0.620 RESID 115 (D): CB 43.300 43.300 42.749 0.551 RESID 115 (D): H 8.920 8.920 8.709 0.211 RESID 116 (T): HA 3.990 3.990 4.133 -0.143 RESID 116 (T): CA 64.800 64.800 64.335 0.465 RESID 116 (T): CB 69.200 69.200 68.955 0.245 RESID 117 (D): N 120.500 120.500 120.784 -0.284 RESID 117 (D): CA 54.800 54.800 54.149 0.651 RESID 117 (D): CB 39.700 39.700 40.830 -1.130 RESID 117 (D): H 8.360 8.360 8.155 0.205 RESID 118 (G): N 108.600 108.600 109.110 -0.510 RESID 118 (G): CA 45.800 45.800 45.220 0.580 RESID 118 (G): H 8.310 8.310 7.701 0.609 RESID 119 (V): N 118.600 118.600 118.411 0.189 RESID 119 (V): HA 4.200 4.200 4.161 0.039 RESID 119 (V): CA 63.200 63.200 60.981 2.219 RESID 119 (V): CB 36.000 36.000 33.032 2.967 RESID 119 (V): H 8.500 8.500 7.494 1.006 RESID 120 (T): N 123.300 123.300 118.919 4.381 RESID 120 (T): HA 4.030 4.030 4.166 -0.136 RESID 120 (T): CA 64.800 64.800 62.218 2.582 RESID 120 (T): CB 68.400 68.400 69.231 -0.831 RESID 120 (T): H 9.700 9.700 8.211 1.489 RESID 121 (K): N 125.500 125.500 126.898 -1.398 RESID 121 (K): HA 4.550 4.550 4.219 0.331 RESID 121 (K): CA 54.300 54.300 54.641 -0.341 RESID 121 (K): H 8.650 8.650 8.453 0.197 RESID 122 (H): N 121.400 121.400 120.133 1.267 RESID 122 (H): HA 5.080 5.080 5.152 -0.072 RESID 122 (H): CA 51.600 51.600 53.737 -2.137 RESID 122 (H): CB 31.600 31.600 30.655 0.945 RESID 122 (H): H 8.580 8.580 8.080 0.500 RESID 123 (G): N 114.000 114.000 112.500 1.500 RESID 123 (G): CA 44.200 44.200 44.422 -0.222 RESID 123 (G): H 10.010 10.010 8.423 1.587 RESID 124 (I): N 124.000 124.000 126.400 -2.400 RESID 124 (I): HA 4.480 4.480 4.263 0.217 RESID 124 (I): CA 60.700 60.700 59.318 1.382 RESID 124 (I): CB 41.100 41.100 38.467 2.633 RESID 124 (I): H 8.740 8.740 8.495 0.245 RESID 125 (I): N 126.200 126.200 131.304 -5.104 RESID 125 (I): HA 4.780 4.780 4.318 0.462 RESID 125 (I): CA 60.100 60.100 59.233 0.867 RESID 125 (I): CB 41.800 41.800 37.498 4.302 RESID 125 (I): H 8.640 8.640 8.736 -0.096 RESID 126 (K): N 126.300 126.300 128.659 -2.359 RESID 126 (K): HA 5.410 5.410 4.860 0.550 RESID 126 (K): CA 55.600 55.600 54.439 1.161 RESID 126 (K): CB 36.100 36.100 35.422 0.678 RESID 126 (K): H 8.990 8.990 8.525 0.465 RESID 127 (V): N 126.300 126.300 124.063 2.237 RESID 127 (V): HA 4.560 4.560 4.222 0.338 RESID 127 (V): CA 61.100 61.100 59.969 1.131 RESID 127 (V): CB 36.000 36.000 35.915 0.085 RESID 127 (V): H 8.880 8.880 8.653 0.227 RESID 128 (R): N 126.600 126.600 125.290 1.310 RESID 128 (R): HA 4.960 4.960 5.075 -0.115 RESID 128 (R): CA 55.600 55.600 54.589 1.011 RESID 128 (R): CB 32.600 32.600 32.728 -0.128 RESID 128 (R): H 8.720 8.720 8.379 0.341 RESID 129 (F): N 125.700 125.700 125.088 0.612 RESID 129 (F): HA 5.610 5.610 5.455 0.155 RESID 129 (F): CA 56.600 56.600 55.908 0.692 RESID 129 (F): CB 42.400 42.400 42.528 -0.128 RESID 129 (F): H 9.720 9.720 9.217 0.503 RESID 130 (T): N 114.700 114.700 117.707 -3.007 RESID 130 (T): HA 5.070 5.070 4.861 0.209 RESID 130 (T): CA 61.800 61.800 61.656 0.144 RESID 130 (T): CB 71.100 71.100 71.493 -0.394 RESID 130 (T): H 9.100 9.100 9.302 -0.202 RESID 131 (I): N 123.000 123.000 120.669 2.331 RESID 131 (I): CA 61.400 61.400 59.532 1.868 RESID 131 (I): H 8.400 8.400 8.305 0.095 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.975 -1.167 ----- RESID 6 (A): 0.576 -1.144 ----- -0.715 0.480 -0.377 RESID 7 (S): -1.628 -0.648 ----- 0.489 ----- -0.396 RESID 8 (R): 1.406 -0.277 ----- 0.522 -0.316 -0.366 RESID 9 (A): -1.659 0.071 ----- 0.700 2.374 -0.722 RESID 10 (L): -1.063 -1.212 ----- -0.032 -0.723 0.394 RESID 11 (Q): 0.976 -0.512 ----- 1.787 -0.153 -0.990 RESID 12 (K): -3.825 -0.513 ----- -0.155 0.404 -0.151 RESID 13 (A): -0.900 -0.193 ----- 0.384 1.075 0.270 RESID 14 (T): -7.374 -0.537 ----- -0.461 0.415 -0.113 RESID 15 (V): 0.819 -0.482 ----- 1.984 -0.503 -0.789 RESID 16 (E): -2.474 0.138 ----- 0.110 -0.384 -0.632 RESID 17 (N): 2.009 -0.418 ----- 1.421 -0.172 0.008 RESID 18 (L): -0.127 -0.290 ----- 2.173 0.747 0.233 RESID 19 (E): -4.589 0.447 ----- 0.345 0.523 0.601 RESID 20 (S): -4.092 0.081 ----- -1.722 ----- -0.287 RESID 21 (Y): 0.787 0.526 ----- 1.687 -0.171 -0.571 RESID 22 (Q): 2.630 0.035 ----- 0.945 0.590 0.637 RESID 23 (P): ----- -0.130 ----- ----- ----- ----- RESID 24 (L): -4.964 0.087 ----- -0.045 0.747 -1.100 RESID 25 (M): 1.156 0.292 ----- -0.702 -2.288 0.159 RESID 26 (E): -1.768 -0.060 ----- 0.495 0.317 -0.169 RESID 27 (M): -1.554 -0.089 ----- 0.201 1.599 0.488 RESID 28 (V): -10.562 0.258 ----- -1.796 1.242 -0.789 RESID 29 (N): -8.668 -0.172 ----- 1.690 0.859 -0.507 RESID 30 (Q): -11.006 0.057 ----- 0.699 2.843 -1.403 RESID 31 (V): 4.235 -0.265 ----- 1.566 2.969 1.330 RESID 32 (T): -1.578 0.113 ----- -0.476 -1.349 0.312 RESID 33 (E): ----- ----- ----- ----- ----- -0.811 RESID 35 (P): ----- -0.414 ----- ----- ----- ----- RESID 36 (G): -0.755 ----- ----- -0.734 ----- -0.187 RESID 37 (K): ----- -0.826 ----- 0.970 0.114 -1.459 RESID 38 (D): -1.525 -0.018 ----- 0.086 1.503 -0.149 RESID 39 (D): 3.591 -0.108 ----- 1.596 -1.016 -0.448 RESID 40 (P): ----- 0.052 ----- -0.234 -0.140 ----- RESID 41 (Y): 1.622 -0.130 ----- -2.149 -0.646 0.075 RESID 42 (P): ----- 0.403 ----- 0.175 2.870 ----- RESID 43 (Y): -2.840 0.333 ----- -0.256 1.258 0.041 RESID 44 (V): -2.117 0.459 ----- -0.249 0.240 -0.118 RESID 45 (V): 6.575 0.350 ----- 0.778 0.059 1.310 RESID 46 (I): 3.368 -0.591 ----- 0.276 1.059 0.006 RESID 47 (G): 2.564 ----- ----- -0.475 ----- -0.534 RESID 48 (D): -1.108 -0.787 ----- 1.743 -1.403 -0.180 RESID 49 (Q): -5.871 0.303 ----- -0.889 1.589 -0.186 RESID 50 (S): -3.510 ----- ----- -0.573 0.234 0.336 RESID 53 (P): ----- -0.261 ----- ----- ----- ----- RESID 54 (F): 6.206 0.124 ----- -3.039 -1.892 0.236 RESID 56 (T): ----- 0.529 ----- ----- ----- ----- RESID 57 (K): 2.342 0.500 ----- 0.178 -0.292 0.340 RESID 58 (S): -0.160 0.027 ----- -2.350 -1.124 0.513 RESID 63 (N): -2.240 0.727 ----- 0.043 -0.785 0.215 RESID 64 (I): -1.608 0.115 ----- 1.707 4.236 0.271 RESID 65 (T): 4.503 0.735 ----- 1.263 -0.208 0.508 RESID 66 (M): 0.101 -0.096 ----- 0.832 0.795 0.140 RESID 67 (D): 3.529 0.100 ----- 0.577 -1.250 -0.535 RESID 68 (F): 1.889 -0.574 ----- 2.002 1.442 0.303 RESID 69 (H): 0.171 0.825 ----- 0.647 3.678 -0.081 RESID 70 (V): 0.877 0.187 ----- 0.262 1.441 1.366 RESID 71 (W): 2.846 -0.096 ----- 0.637 -2.397 -0.336 RESID 72 (G): ----- ----- ----- -0.174 ----- ----- RESID 73 (G): -1.623 ----- ----- -0.730 ----- 0.175 RESID 74 (T): -1.049 0.002 ----- 0.377 0.330 0.866 RESID 75 (T): -4.087 ----- ----- -2.406 ----- 0.158 RESID 76 (R): ----- ----- ----- 0.509 -0.732 ----- RESID 77 (A): -0.096 -0.221 ----- 1.005 0.625 0.051 RESID 78 (E): -1.145 -0.003 ----- 0.757 1.489 -0.786 RESID 79 (A): -1.593 -0.205 ----- 0.188 -0.022 -0.282 RESID 80 (Q): 2.535 -0.288 ----- 1.261 0.130 0.847 RESID 81 (D): 1.624 -0.026 ----- 0.824 -0.460 0.376 RESID 82 (I): 3.117 -0.294 ----- 1.834 0.970 0.068 RESID 83 (S): -1.916 0.525 ----- 1.393 ----- 0.063 RESID 84 (S): -0.064 0.204 ----- -3.557 ----- -0.167 RESID 85 (R): -0.238 -0.168 ----- 0.517 ----- -0.691 RESID 86 (V): -0.302 -0.389 ----- 1.407 -0.468 0.084 RESID 87 (L): -3.512 -0.192 ----- -0.174 0.368 -0.554 RESID 88 (E): -1.069 -0.251 ----- -0.101 1.076 -0.478 RESID 89 (A): 0.162 -0.715 ----- -0.431 1.605 0.174 RESID 90 (L): -4.272 -0.097 ----- -0.715 1.747 -0.848 RESID 91 (T): -6.233 -0.173 ----- -0.486 2.468 -0.242 RESID 92 (Y): 1.251 -0.063 ----- 0.441 -1.359 0.525 RESID 93 (K): -3.030 0.010 ----- 1.232 -0.548 -0.572 RESID 94 (P): ----- -0.160 ----- 1.329 -0.024 ----- RESID 95 (L): 3.174 -0.007 ----- -0.666 3.441 -0.285 RESID 96 (M): 0.629 0.704 ----- 0.495 -0.040 0.321 RESID 97 (F): -2.244 -0.590 ----- 2.969 1.860 -0.406 RESID 98 (E): 0.331 -0.238 ----- -0.278 0.177 -0.091 RESID 99 (G): 0.007 ----- ----- 0.844 ----- 0.272 RESID 100 (F): -2.055 -0.010 ----- 1.756 1.517 0.150 RESID 101 (T): -6.692 0.853 ----- 1.030 0.463 0.102 RESID 102 (F): 0.499 0.682 ----- 0.126 1.458 1.246 RESID 103 (V): -2.555 0.080 ----- 0.041 1.012 -0.380 RESID 104 (A): -0.213 -0.737 ----- 1.147 -2.021 0.690 RESID 105 (K): 2.834 -0.022 ----- -0.327 ----- 0.225 RESID 112 (V): ----- 0.301 ----- 0.145 0.324 ----- RESID 113 (I): -1.884 0.067 ----- 0.383 1.948 0.515 RESID 114 (T): -0.104 0.041 ----- 0.497 -0.925 0.021 RESID 115 (D): 0.527 -0.273 ----- 0.620 0.551 0.211 RESID 116 (T): ----- -0.143 ----- 0.465 0.245 ----- RESID 117 (D): -0.284 ----- ----- 0.651 -1.130 0.205 RESID 118 (G): -0.510 ----- ----- 0.580 ----- 0.609 RESID 119 (V): 0.189 0.039 ----- 2.219 2.967 1.006 RESID 120 (T): 4.381 -0.136 ----- 2.582 -0.831 1.489 RESID 121 (K): -1.398 0.331 ----- -0.341 ----- 0.197 RESID 122 (H): 1.267 -0.072 ----- -2.137 0.945 0.500 RESID 123 (G): 1.500 ----- ----- -0.222 ----- 1.587 RESID 124 (I): -2.400 0.217 ----- 1.382 2.633 0.245 RESID 125 (I): -5.104 0.462 ----- 0.867 4.302 -0.096 RESID 126 (K): -2.359 0.550 ----- 1.161 0.678 0.465 RESID 127 (V): 2.237 0.338 ----- 1.131 0.085 0.227 RESID 128 (R): 1.310 -0.115 ----- 1.011 -0.128 0.341 RESID 129 (F): 0.612 0.155 ----- 0.692 -0.128 0.503 RESID 130 (T): -3.007 0.209 ----- 0.144 -0.394 -0.202 RESID 131 (I): 2.331 ----- ----- 1.868 ----- 0.095 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 99 Average Difference: 0.660 +/- 3.171 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 114 Average Difference: 0.010 +/- 0.430 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 108 Average Difference: -0.371 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 93 Average Difference: -0.484 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 101 Average Difference: -0.042 +/- 0.583 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.457 -0.217 RESID 3 (W): CB 29.900 29.900 26.994 2.906 RESID 5 (L): CA 57.800 57.800 57.237 0.563 RESID 5 (L): CB 39.700 39.700 41.138 -1.438 RESID 6 (A): N 122.500 122.500 121.598 0.902 RESID 6 (A): HA 2.980 2.980 3.912 -0.932 RESID 6 (A): CA 54.700 54.700 54.929 -0.229 RESID 6 (A): CB 18.800 18.800 18.052 0.748 RESID 6 (A): H 8.150 8.150 8.356 -0.206 RESID 7 (S): N 112.300 112.300 114.486 -2.186 RESID 7 (S): HA 3.660 3.660 4.351 -0.691 RESID 7 (S): CA 62.300 62.300 61.973 0.327 RESID 7 (S): H 7.910 7.910 7.874 0.036 RESID 8 (R): N 122.300 122.300 121.366 0.934 RESID 8 (R): HA 3.950 3.950 4.079 -0.129 RESID 8 (R): CA 58.600 58.600 58.109 0.491 RESID 8 (R): CB 29.800 29.800 30.100 -0.300 RESID 8 (R): H 7.390 7.390 7.683 -0.293 RESID 9 (A): N 121.500 121.500 123.309 -1.809 RESID 9 (A): HA 3.870 3.870 3.711 0.159 RESID 9 (A): CA 55.000 55.000 54.391 0.609 RESID 9 (A): CB 19.200 19.200 16.841 2.359 RESID 9 (A): H 7.720 7.720 7.902 -0.182 RESID 10 (L): N 119.000 119.000 118.357 0.643 RESID 10 (L): HA 2.910 2.910 3.816 -0.906 RESID 10 (L): CA 57.600 57.600 57.585 0.015 RESID 10 (L): CB 40.000 40.000 39.062 0.938 RESID 10 (L): H 7.940 7.940 7.314 0.626 RESID 11 (Q): N 119.300 119.300 119.399 -0.099 RESID 11 (Q): HA 3.350 3.350 3.846 -0.496 RESID 11 (Q): CA 60.700 60.700 58.497 2.203 RESID 11 (Q): CB 28.000 28.000 27.926 0.074 RESID 11 (Q): H 7.390 7.390 8.177 -0.787 RESID 12 (K): N 116.200 116.200 120.211 -4.011 RESID 12 (K): HA 3.620 3.620 4.044 -0.424 RESID 12 (K): CA 58.300 58.300 58.896 -0.596 RESID 12 (K): CB 31.800 31.800 32.098 -0.298 RESID 12 (K): H 7.470 7.470 7.383 0.087 RESID 13 (A): N 121.700 121.700 121.443 0.257 RESID 13 (A): HA 4.170 4.170 4.269 -0.099 RESID 13 (A): CA 55.400 55.400 55.048 0.352 RESID 13 (A): CB 19.600 19.600 18.516 1.084 RESID 13 (A): H 8.560 8.560 8.008 0.552 RESID 14 (T): N 108.700 108.700 117.109 -8.409 RESID 14 (T): HA 3.650 3.650 4.056 -0.406 RESID 14 (T): CA 66.500 66.500 67.001 -0.501 RESID 14 (T): CB 69.300 69.300 68.667 0.633 RESID 14 (T): H 8.210 8.210 7.736 0.474 RESID 15 (V): N 122.600 122.600 121.533 1.067 RESID 15 (V): HA 3.400 3.400 3.722 -0.322 RESID 15 (V): CA 68.400 68.400 66.381 2.019 RESID 15 (V): CB 31.500 31.500 31.695 -0.195 RESID 15 (V): H 7.570 7.570 8.759 -1.189 RESID 16 (E): N 117.400 117.400 120.261 -2.861 RESID 16 (E): HA 4.170 4.170 4.019 0.151 RESID 16 (E): CA 59.700 59.700 59.862 -0.162 RESID 16 (E): CB 29.200 29.200 29.629 -0.429 RESID 16 (E): H 7.560 7.560 8.245 -0.685 RESID 17 (N): N 120.900 120.900 119.063 1.837 RESID 17 (N): HA 4.230 4.230 4.637 -0.407 RESID 17 (N): CA 57.200 57.200 56.220 0.980 RESID 17 (N): CB 37.900 37.900 37.711 0.189 RESID 17 (N): H 8.150 8.150 8.037 0.113 RESID 18 (L): N 119.500 119.500 119.608 -0.108 RESID 18 (L): HA 3.920 3.920 4.137 -0.217 RESID 18 (L): CA 60.100 60.100 57.528 2.572 RESID 18 (L): CB 42.600 42.600 41.788 0.812 RESID 18 (L): H 8.500 8.500 8.101 0.399 RESID 19 (E): N 112.100 112.100 116.964 -4.864 RESID 19 (E): HA 4.600 4.600 4.182 0.418 RESID 19 (E): CA 58.700 58.700 58.050 0.650 RESID 19 (E): CB 30.200 30.200 29.996 0.204 RESID 19 (E): H 8.450 8.450 8.034 0.416 RESID 20 (S): N 110.300 110.300 114.576 -4.276 RESID 20 (S): HA 4.490 4.490 4.502 -0.012 RESID 20 (S): CA 58.600 58.600 60.229 -1.629 RESID 20 (S): H 7.570 7.570 8.000 -0.430 RESID 21 (Y): N 125.300 125.300 125.627 -0.327 RESID 21 (Y): HA 4.580 4.580 3.882 0.698 RESID 21 (Y): CA 57.700 57.700 55.622 2.078 RESID 21 (Y): CB 37.400 37.400 37.521 -0.121 RESID 21 (Y): H 7.560 7.560 8.098 -0.538 RESID 22 (Q): N 130.000 130.000 128.120 1.880 RESID 22 (Q): HA 3.850 3.850 3.834 0.016 RESID 22 (Q): CA 60.800 60.800 59.377 1.423 RESID 22 (Q): CB 26.300 26.300 25.933 0.367 RESID 22 (Q): H 8.710 8.710 8.247 0.463 RESID 23 (P): HA 4.010 4.010 4.136 -0.126 RESID 24 (L): N 112.400 112.400 118.472 -6.072 RESID 24 (L): HA 4.210 4.210 4.112 0.098 RESID 24 (L): CA 57.300 57.300 56.483 0.817 RESID 24 (L): CB 43.100 43.100 42.145 0.955 RESID 24 (L): H 6.720 6.720 7.678 -0.958 RESID 25 (M): N 116.900 116.900 115.580 1.320 RESID 25 (M): HA 4.510 4.510 4.137 0.373 RESID 25 (M): CA 55.900 55.900 58.603 -2.703 RESID 25 (M): CB 29.100 29.100 32.727 -3.627 RESID 25 (M): H 7.620 7.620 7.300 0.320 RESID 26 (E): N 116.100 116.100 116.781 -0.681 RESID 26 (E): HA 4.140 4.140 4.178 -0.038 RESID 26 (E): CA 58.400 58.400 57.602 0.798 RESID 26 (E): CB 30.300 30.300 29.558 0.741 RESID 26 (E): H 8.060 8.060 7.872 0.188 RESID 27 (M): N 115.100 115.100 116.304 -1.204 RESID 27 (M): HA 4.450 4.450 4.563 -0.113 RESID 27 (M): CA 57.000 57.000 55.352 1.648 RESID 27 (M): CB 36.500 36.500 34.429 2.071 RESID 27 (M): H 7.920 7.920 7.618 0.302 RESID 28 (V): N 107.100 107.100 112.962 -5.862 RESID 28 (V): HA 4.710 4.710 4.482 0.228 RESID 28 (V): CA 58.600 58.600 60.302 -1.702 RESID 28 (V): CB 36.500 36.500 34.625 1.875 RESID 28 (V): H 7.180 7.180 7.806 -0.626 RESID 29 (N): N 115.300 115.300 120.621 -5.321 RESID 29 (N): HA 4.700 4.700 4.875 -0.175 RESID 29 (N): CA 55.800 55.800 53.772 2.028 RESID 29 (N): CB 40.400 40.400 39.929 0.471 RESID 29 (N): H 8.670 8.670 8.654 0.016 RESID 30 (Q): N 108.900 108.900 118.589 -9.689 RESID 30 (Q): HA 4.620 4.620 4.633 -0.013 RESID 30 (Q): CA 55.600 55.600 55.137 0.463 RESID 30 (Q): CB 30.400 30.400 30.260 0.140 RESID 30 (Q): H 7.190 7.190 8.188 -0.998 RESID 31 (V): N 122.000 122.000 122.076 -0.076 RESID 31 (V): HA 4.910 4.910 4.821 0.089 RESID 31 (V): CA 62.600 62.600 61.400 1.200 RESID 31 (V): CB 33.800 33.800 31.920 1.880 RESID 31 (V): H 8.860 8.860 7.920 0.940 RESID 32 (T): N 119.200 119.200 123.093 -3.893 RESID 32 (T): HA 4.900 4.900 4.681 0.219 RESID 32 (T): CA 59.100 59.100 60.245 -1.145 RESID 32 (T): CB 70.100 70.100 70.923 -0.823 RESID 32 (T): H 8.910 8.910 8.931 -0.021 RESID 33 (E): H 8.200 8.200 8.862 -0.662 RESID 35 (P): HA 4.120 4.120 4.477 -0.357 RESID 36 (G): N 111.100 111.100 110.232 0.868 RESID 36 (G): CA 44.700 44.700 45.619 -0.919 RESID 36 (G): H 8.570 8.570 8.173 0.397 RESID 37 (K): HA 3.820 3.820 4.428 -0.608 RESID 37 (K): CA 58.800 58.800 57.773 1.026 RESID 37 (K): CB 32.600 32.600 32.281 0.319 RESID 37 (K): H 7.070 7.070 8.345 -1.275 RESID 38 (D): N 116.100 116.100 120.155 -4.055 RESID 38 (D): HA 4.570 4.570 4.697 -0.127 RESID 38 (D): CA 53.500 53.500 53.650 -0.150 RESID 38 (D): CB 40.800 40.800 40.954 -0.154 RESID 38 (D): H 8.250 8.250 8.532 -0.282 RESID 39 (D): N 123.300 123.300 121.130 2.170 RESID 39 (D): HA 4.450 4.450 5.002 -0.552 RESID 39 (D): CA 53.500 53.500 52.472 1.028 RESID 39 (D): CB 39.300 39.300 42.134 -2.834 RESID 39 (D): H 7.070 7.070 7.694 -0.624 RESID 40 (P): HA 4.300 4.300 4.097 0.203 RESID 40 (P): CA 62.500 62.500 62.352 0.148 RESID 40 (P): CB 32.100 32.100 32.310 -0.210 RESID 41 (Y): N 122.700 122.700 117.259 5.441 RESID 41 (Y): HA 4.600 4.600 4.125 0.475 RESID 41 (Y): CA 55.100 55.100 54.700 0.400 RESID 41 (Y): CB 37.500 37.500 37.057 0.443 RESID 41 (Y): H 8.200 8.200 8.129 0.071 RESID 42 (P): HA 5.600 5.600 4.938 0.662 RESID 42 (P): CA 62.500 62.500 62.833 -0.333 RESID 42 (P): CB 36.100 36.100 33.499 2.601 RESID 43 (Y): N 113.000 113.000 116.544 -3.544 RESID 43 (Y): HA 5.160 5.160 4.815 0.345 RESID 43 (Y): CA 57.700 57.700 55.906 1.794 RESID 43 (Y): CB 40.900 40.900 39.386 1.514 RESID 43 (Y): H 8.640 8.640 8.979 -0.339 RESID 44 (V): N 118.300 118.300 120.164 -1.864 RESID 44 (V): HA 5.500 5.500 5.048 0.452 RESID 44 (V): CA 60.800 60.800 60.639 0.161 RESID 44 (V): CB 35.300 35.300 35.327 -0.027 RESID 44 (V): H 8.210 8.210 8.143 0.067 RESID 45 (V): N 127.100 127.100 123.225 3.875 RESID 45 (V): HA 5.510 5.510 5.432 0.078 RESID 45 (V): CA 59.700 59.700 58.267 1.433 RESID 45 (V): CB 35.300 35.300 35.385 -0.085 RESID 45 (V): H 9.960 9.960 8.620 1.340 RESID 46 (I): N 126.500 126.500 123.863 2.637 RESID 46 (I): HA 3.990 3.990 4.179 -0.189 RESID 46 (I): CA 60.900 60.900 61.369 -0.469 RESID 46 (I): CB 38.200 38.200 38.171 0.029 RESID 46 (I): H 8.160 8.160 7.857 0.303 RESID 47 (G): N 116.200 116.200 115.419 0.781 RESID 47 (G): CA 44.900 44.900 45.214 -0.314 RESID 47 (G): H 8.100 8.100 8.058 0.042 RESID 48 (D): N 118.000 118.000 118.801 -0.801 RESID 48 (D): HA 4.490 4.490 5.242 -0.752 RESID 48 (D): CA 54.900 54.900 53.091 1.809 RESID 48 (D): CB 42.500 42.500 44.049 -1.549 RESID 48 (D): H 8.150 8.150 8.282 -0.132 RESID 49 (Q): N 118.000 118.000 126.173 -8.173 RESID 49 (Q): HA 4.910 4.910 4.509 0.401 RESID 49 (Q): CA 55.000 55.000 55.959 -0.959 RESID 49 (Q): CB 31.100 31.100 29.707 1.393 RESID 49 (Q): H 8.400 8.400 8.394 0.006 RESID 50 (S): N 115.900 115.900 118.897 -2.997 RESID 50 (S): CA 58.200 58.200 59.795 -1.595 RESID 50 (S): CB 64.700 64.700 61.848 2.852 RESID 50 (S): H 8.770 8.770 8.934 -0.164 RESID 53 (P): HA 4.300 4.300 4.652 -0.352 RESID 54 (F): N 126.200 126.200 119.848 6.352 RESID 54 (F): HA 4.860 4.860 4.901 -0.041 RESID 54 (F): CA 53.100 53.100 55.451 -2.351 RESID 54 (F): CB 40.400 40.400 40.254 0.146 RESID 54 (F): H 8.620 8.620 7.595 1.025 RESID 56 (T): HA 4.910 4.910 4.568 0.342 RESID 57 (K): N 123.900 123.900 122.120 1.780 RESID 57 (K): HA 4.670 4.670 4.069 0.601 RESID 57 (K): CA 56.900 56.900 57.294 -0.394 RESID 57 (K): CB 31.400 31.400 31.143 0.257 RESID 57 (K): H 8.760 8.760 8.992 -0.232 RESID 58 (S): N 113.900 113.900 112.874 1.026 RESID 58 (S): HA 4.690 4.690 4.627 0.063 RESID 58 (S): CA 55.000 55.000 57.371 -2.371 RESID 58 (S): CB 63.000 63.000 64.017 -1.017 RESID 58 (S): H 8.400 8.400 7.937 0.463 RESID 63 (N): N 117.100 117.100 118.215 -1.115 RESID 63 (N): HA 5.660 5.660 5.391 0.269 RESID 63 (N): CA 53.100 53.100 51.852 1.248 RESID 63 (N): CB 41.400 41.400 40.963 0.437 RESID 63 (N): H 8.260 8.260 7.785 0.475 RESID 64 (I): N 120.300 120.300 120.944 -0.644 RESID 64 (I): HA 4.620 4.620 4.610 0.010 RESID 64 (I): CA 61.300 61.300 59.237 2.063 RESID 64 (I): CB 43.200 43.200 41.041 2.159 RESID 64 (I): H 8.910 8.910 8.843 0.067 RESID 65 (T): N 124.100 124.100 123.450 0.650 RESID 65 (T): HA 5.490 5.490 4.640 0.850 RESID 65 (T): CA 61.900 61.900 61.358 0.542 RESID 65 (T): CB 70.200 70.200 70.291 -0.091 RESID 65 (T): H 8.940 8.940 8.343 0.597 RESID 66 (M): N 126.700 126.700 126.110 0.590 RESID 66 (M): HA 5.050 5.050 4.836 0.214 RESID 66 (M): CA 55.100 55.100 53.139 1.961 RESID 66 (M): CB 38.100 38.100 37.746 0.354 RESID 66 (M): H 9.200 9.200 9.354 -0.154 RESID 67 (D): N 123.500 123.500 120.941 2.559 RESID 67 (D): HA 5.410 5.410 5.377 0.033 RESID 67 (D): CA 53.000 53.000 52.494 0.506 RESID 67 (D): CB 43.500 43.500 44.494 -0.994 RESID 67 (D): H 7.720 7.720 8.179 -0.459 RESID 68 (F): N 116.900 116.900 116.001 0.899 RESID 68 (F): HA 4.830 4.830 5.271 -0.441 RESID 68 (F): CA 57.000 57.000 54.898 2.102 RESID 68 (F): CB 43.000 43.000 41.046 1.954 RESID 68 (F): H 9.130 9.130 8.738 0.392 RESID 69 (H): N 120.400 120.400 120.576 -0.176 RESID 69 (H): HA 5.430 5.430 4.537 0.893 RESID 69 (H): CA 55.200 55.200 54.621 0.579 RESID 69 (H): CB 35.100 35.100 31.235 3.865 RESID 69 (H): H 9.350 9.350 9.170 0.180 RESID 70 (V): N 124.900 124.900 123.456 1.444 RESID 70 (V): HA 4.440 4.440 4.287 0.153 RESID 70 (V): CA 62.000 62.000 61.398 0.603 RESID 70 (V): CB 34.300 34.300 32.251 2.049 RESID 70 (V): H 9.610 9.610 8.251 1.359 RESID 71 (W): N 129.500 129.500 126.831 2.669 RESID 71 (W): HA 4.940 4.940 4.915 0.025 RESID 71 (W): CA 55.800 55.800 55.263 0.537 RESID 71 (W): CB 31.000 31.000 33.241 -2.241 RESID 71 (W): H 8.790 8.790 9.325 -0.535 RESID 72 (G): CA 44.400 44.400 44.293 0.107 RESID 73 (G): N 105.500 105.500 106.587 -1.087 RESID 73 (G): CA 44.800 44.800 44.505 0.294 RESID 73 (G): H 8.710 8.710 8.306 0.404 RESID 74 (T): N 114.200 114.200 112.810 1.390 RESID 74 (T): HA 4.460 4.460 3.957 0.503 RESID 74 (T): CA 62.700 62.700 65.074 -2.374 RESID 74 (T): CB 70.000 70.000 68.560 1.440 RESID 74 (T): H 9.010 9.010 8.331 0.679 RESID 75 (T): N 110.800 110.800 114.323 -3.523 RESID 75 (T): CA 59.100 59.100 61.534 -2.434 RESID 75 (T): H 7.960 7.960 7.656 0.304 RESID 76 (R): CA 60.300 60.300 59.121 1.179 RESID 76 (R): CB 29.600 29.600 29.538 0.062 RESID 77 (A): N 120.500 120.500 120.361 0.139 RESID 77 (A): HA 4.020 4.020 4.195 -0.175 RESID 77 (A): CA 55.400 55.400 54.678 0.722 RESID 77 (A): CB 18.700 18.700 18.137 0.563 RESID 77 (A): H 8.290 8.290 8.277 0.013 RESID 78 (E): N 118.800 118.800 118.153 0.647 RESID 78 (E): HA 4.040 4.040 4.023 0.017 RESID 78 (E): CA 59.700 59.700 58.486 1.214 RESID 78 (E): CB 30.500 30.500 29.244 1.256 RESID 78 (E): H 7.930 7.930 7.944 -0.014 RESID 79 (A): N 119.700 119.700 121.471 -1.771 RESID 79 (A): HA 3.880 3.880 4.094 -0.214 RESID 79 (A): CA 55.500 55.500 55.399 0.101 RESID 79 (A): CB 18.400 18.400 18.255 0.145 RESID 79 (A): H 7.470 7.470 7.971 -0.501 RESID 80 (Q): N 120.700 120.700 117.656 3.044 RESID 80 (Q): HA 3.830 3.830 4.203 -0.373 RESID 80 (Q): CA 59.200 59.200 57.882 1.318 RESID 80 (Q): CB 28.700 28.700 28.271 0.429 RESID 80 (Q): H 8.690 8.690 7.860 0.830 RESID 81 (D): N 123.100 123.100 121.432 1.668 RESID 81 (D): HA 4.370 4.370 4.461 -0.091 RESID 81 (D): CA 58.500 58.500 57.372 1.128 RESID 81 (D): CB 40.300 40.300 40.972 -0.672 RESID 81 (D): H 8.480 8.480 7.526 0.954 RESID 82 (I): N 119.300 119.300 116.612 2.688 RESID 82 (I): HA 3.540 3.540 3.795 -0.255 RESID 82 (I): CA 66.700 66.700 65.095 1.605 RESID 82 (I): CB 38.500 38.500 37.670 0.830 RESID 82 (I): H 8.340 8.340 8.430 -0.090 RESID 83 (S): N 114.800 114.800 116.947 -2.147 RESID 83 (S): HA 4.560 4.560 4.089 0.471 RESID 83 (S): CA 63.500 63.500 61.818 1.682 RESID 83 (S): H 7.880 7.880 7.943 -0.063 RESID 84 (S): N 117.400 117.400 118.332 -0.932 RESID 84 (S): HA 4.400 4.400 4.186 0.214 RESID 84 (S): CA 58.100 58.100 61.419 -3.319 RESID 84 (S): H 8.320 8.320 8.034 0.286 RESID 85 (R): N 121.100 121.100 121.130 -0.030 RESID 85 (R): HA 4.090 4.090 4.256 -0.166 RESID 85 (R): CA 58.700 58.700 58.380 0.320 RESID 85 (R): H 7.780 7.780 8.431 -0.651 RESID 86 (V): N 121.200 121.200 120.888 0.312 RESID 86 (V): HA 3.360 3.360 3.507 -0.147 RESID 86 (V): CA 67.500 67.500 66.572 0.928 RESID 86 (V): CB 31.000 31.000 31.556 -0.556 RESID 86 (V): H 8.190 8.190 8.010 0.180 RESID 87 (L): N 117.500 117.500 120.183 -2.683 RESID 87 (L): HA 3.690 3.690 3.876 -0.186 RESID 87 (L): CA 58.300 58.300 58.449 -0.149 RESID 87 (L): CB 41.300 41.300 41.301 -0.001 RESID 87 (L): H 7.330 7.330 7.862 -0.532 RESID 88 (E): N 118.500 118.500 119.266 -0.766 RESID 88 (E): HA 3.620 3.620 3.870 -0.250 RESID 88 (E): CA 59.100 59.100 59.073 0.027 RESID 88 (E): CB 30.600 30.600 29.561 1.039 RESID 88 (E): H 7.810 7.810 8.442 -0.632 RESID 89 (A): N 121.800 121.800 121.326 0.474 RESID 89 (A): HA 3.060 3.060 3.766 -0.706 RESID 89 (A): CA 54.400 54.400 54.904 -0.504 RESID 89 (A): CB 20.200 20.200 18.954 1.246 RESID 89 (A): H 7.820 7.820 7.537 0.283 RESID 90 (L): N 113.600 113.600 117.441 -3.841 RESID 90 (L): HA 4.020 4.020 4.273 -0.253 RESID 90 (L): CA 57.200 57.200 57.264 -0.064 RESID 90 (L): CB 43.700 43.700 41.817 1.883 RESID 90 (L): H 7.570 7.570 7.962 -0.392 RESID 91 (T): N 102.400 102.400 109.116 -6.716 RESID 91 (T): HA 4.510 4.510 4.420 0.090 RESID 91 (T): CA 61.500 61.500 62.604 -1.104 RESID 91 (T): CB 71.300 71.300 68.401 2.899 RESID 91 (T): H 7.280 7.280 7.619 -0.339 RESID 92 (Y): N 123.600 123.600 123.818 -0.218 RESID 92 (Y): HA 4.330 4.330 4.361 -0.031 RESID 92 (Y): CA 59.700 59.700 59.449 0.251 RESID 92 (Y): CB 37.600 37.600 39.251 -1.651 RESID 92 (Y): H 7.900 7.900 7.743 0.157 RESID 93 (K): N 117.500 117.500 120.613 -3.113 RESID 93 (K): HA 4.550 4.550 4.444 0.106 RESID 93 (K): CA 53.700 53.700 52.242 1.458 RESID 93 (K): CB 33.500 33.500 33.393 0.107 RESID 93 (K): H 7.000 7.000 7.414 -0.414 RESID 94 (P): HA 4.370 4.370 4.427 -0.057 RESID 94 (P): CA 63.600 63.600 62.049 1.551 RESID 94 (P): CB 32.700 32.700 32.879 -0.179 RESID 95 (L): N 125.400 125.400 121.728 3.672 RESID 95 (L): HA 4.620 4.620 4.399 0.221 RESID 95 (L): CA 53.800 53.800 54.913 -1.113 RESID 95 (L): CB 43.600 43.600 40.539 3.061 RESID 95 (L): H 8.380 8.380 8.612 -0.232 RESID 96 (M): N 123.100 123.100 123.541 -0.441 RESID 96 (M): HA 5.480 5.480 5.451 0.029 RESID 96 (M): CA 55.200 55.200 54.851 0.349 RESID 96 (M): CB 37.200 37.200 36.840 0.360 RESID 96 (M): H 8.480 8.480 8.446 0.034 RESID 97 (F): N 122.900 122.900 126.278 -3.378 RESID 97 (F): HA 4.390 4.390 4.974 -0.584 RESID 97 (F): CA 60.300 60.300 57.818 2.482 RESID 97 (F): CB 43.100 43.100 41.281 1.819 RESID 97 (F): H 8.640 8.640 9.535 -0.895 RESID 98 (E): N 125.300 125.300 126.439 -1.139 RESID 98 (E): HA 3.430 3.430 3.808 -0.378 RESID 98 (E): CA 58.200 58.200 56.704 1.496 RESID 98 (E): CB 28.400 28.400 27.492 0.908 RESID 98 (E): H 8.640 8.640 9.056 -0.416 RESID 99 (G): N 107.100 107.100 103.962 3.138 RESID 99 (G): CA 45.700 45.700 44.875 0.825 RESID 99 (G): H 8.250 8.250 8.183 0.067 RESID 100 (F): N 120.200 120.200 124.021 -3.821 RESID 100 (F): HA 4.730 4.730 4.623 0.107 RESID 100 (F): CA 57.900 57.900 56.765 1.135 RESID 100 (F): CB 43.000 43.000 40.484 2.516 RESID 100 (F): H 8.310 8.310 7.572 0.738 RESID 101 (T): N 116.100 116.100 117.969 -1.869 RESID 101 (T): HA 4.970 4.970 4.864 0.106 RESID 101 (T): CA 61.900 61.900 60.362 1.538 RESID 101 (T): CB 71.400 71.400 69.750 1.650 RESID 101 (T): H 8.250 8.250 7.743 0.507 RESID 102 (F): N 123.200 123.200 120.285 2.915 RESID 102 (F): HA 5.610 5.610 4.791 0.819 RESID 102 (F): CA 55.600 55.600 56.937 -1.337 RESID 102 (F): CB 42.600 42.600 42.677 -0.077 RESID 102 (F): H 8.840 8.840 8.487 0.353 RESID 103 (V): N 120.000 120.000 124.443 -4.443 RESID 103 (V): HA 4.500 4.500 4.381 0.119 RESID 103 (V): CA 61.200 61.200 61.070 0.130 RESID 103 (V): CB 35.200 35.200 32.868 2.332 RESID 103 (V): H 8.460 8.460 8.357 0.103 RESID 104 (A): N 130.400 130.400 131.660 -1.260 RESID 104 (A): HA 3.840 3.840 4.794 -0.954 RESID 104 (A): CA 52.400 52.400 51.629 0.771 RESID 104 (A): CB 17.800 17.800 20.140 -2.341 RESID 104 (A): H 9.210 9.210 8.817 0.393 RESID 105 (K): N 127.100 127.100 123.675 3.425 RESID 105 (K): HA 4.230 4.230 4.499 -0.269 RESID 105 (K): CA 56.200 56.200 55.218 0.983 RESID 105 (K): H 8.670 8.670 8.993 -0.323 RESID 112 (V): HA 4.500 4.500 4.539 -0.039 RESID 112 (V): CA 62.200 62.200 61.105 1.095 RESID 112 (V): CB 33.500 33.500 34.168 -0.668 RESID 113 (I): N 125.200 125.200 124.950 0.250 RESID 113 (I): HA 4.520 4.520 4.526 -0.006 RESID 113 (I): CA 59.900 59.900 60.488 -0.588 RESID 113 (I): CB 41.700 41.700 39.199 2.501 RESID 113 (I): H 8.760 8.760 8.191 0.569 RESID 114 (T): N 119.000 119.000 119.488 -0.488 RESID 114 (T): HA 4.560 4.560 4.434 0.126 RESID 114 (T): CA 62.300 62.300 62.188 0.112 RESID 114 (T): CB 69.400 69.400 69.702 -0.302 RESID 114 (T): H 8.380 8.380 8.184 0.196 RESID 115 (D): N 126.200 126.200 123.501 2.699 RESID 115 (D): HA 4.650 4.650 4.733 -0.083 RESID 115 (D): CA 54.500 54.500 53.216 1.284 RESID 115 (D): CB 43.300 43.300 42.516 0.784 RESID 115 (D): H 8.920 8.920 8.357 0.563 RESID 116 (T): HA 3.990 3.990 4.063 -0.073 RESID 116 (T): CA 64.800 64.800 64.924 -0.124 RESID 116 (T): CB 69.200 69.200 68.675 0.525 RESID 117 (D): N 120.500 120.500 119.809 0.691 RESID 117 (D): CA 54.800 54.800 54.209 0.591 RESID 117 (D): CB 39.700 39.700 41.470 -1.770 RESID 117 (D): H 8.360 8.360 7.947 0.413 RESID 118 (G): N 108.600 108.600 109.788 -1.188 RESID 118 (G): CA 45.800 45.800 45.095 0.705 RESID 118 (G): H 8.310 8.310 8.133 0.177 RESID 119 (V): N 118.600 118.600 120.422 -1.822 RESID 119 (V): HA 4.200 4.200 4.146 0.054 RESID 119 (V): CA 63.200 63.200 62.298 0.902 RESID 119 (V): CB 36.000 36.000 32.324 3.676 RESID 119 (V): H 8.500 8.500 7.752 0.748 RESID 120 (T): N 123.300 123.300 117.798 5.502 RESID 120 (T): HA 4.030 4.030 4.237 -0.207 RESID 120 (T): CA 64.800 64.800 62.322 2.478 RESID 120 (T): CB 68.400 68.400 69.674 -1.274 RESID 120 (T): H 9.700 9.700 8.109 1.591 RESID 121 (K): N 125.500 125.500 124.453 1.047 RESID 121 (K): HA 4.550 4.550 4.404 0.146 RESID 121 (K): CA 54.300 54.300 55.731 -1.431 RESID 121 (K): H 8.650 8.650 8.523 0.127 RESID 122 (H): N 121.400 121.400 120.071 1.329 RESID 122 (H): HA 5.080 5.080 5.338 -0.258 RESID 122 (H): CA 51.600 51.600 53.134 -1.534 RESID 122 (H): CB 31.600 31.600 33.153 -1.553 RESID 122 (H): H 8.580 8.580 8.269 0.311 RESID 123 (G): N 114.000 114.000 109.238 4.762 RESID 123 (G): CA 44.200 44.200 44.046 0.154 RESID 123 (G): H 10.010 10.010 8.781 1.229 RESID 124 (I): N 124.000 124.000 124.800 -0.800 RESID 124 (I): HA 4.480 4.480 4.225 0.255 RESID 124 (I): CA 60.700 60.700 59.535 1.165 RESID 124 (I): CB 41.100 41.100 38.606 2.494 RESID 124 (I): H 8.740 8.740 8.447 0.293 RESID 125 (I): N 126.200 126.200 130.354 -4.154 RESID 125 (I): HA 4.780 4.780 4.382 0.398 RESID 125 (I): CA 60.100 60.100 59.170 0.930 RESID 125 (I): CB 41.800 41.800 38.780 3.020 RESID 125 (I): H 8.640 8.640 8.656 -0.016 RESID 126 (K): N 126.300 126.300 128.694 -2.394 RESID 126 (K): HA 5.410 5.410 4.809 0.601 RESID 126 (K): CA 55.600 55.600 54.738 0.862 RESID 126 (K): CB 36.100 36.100 34.884 1.216 RESID 126 (K): H 8.990 8.990 8.519 0.471 RESID 127 (V): N 126.300 126.300 117.855 8.445 RESID 127 (V): HA 4.560 4.560 4.680 -0.120 RESID 127 (V): CA 61.100 61.100 59.460 1.640 RESID 127 (V): CB 36.000 36.000 35.575 0.425 RESID 127 (V): H 8.880 8.880 8.739 0.141 RESID 128 (R): N 126.600 126.600 121.412 5.188 RESID 128 (R): HA 4.960 4.960 4.221 0.739 RESID 128 (R): CA 55.600 55.600 53.965 1.635 RESID 128 (R): CB 32.600 32.600 34.220 -1.620 RESID 128 (R): H 8.720 8.720 8.110 0.610 RESID 129 (F): N 125.700 125.700 122.357 3.343 RESID 129 (F): HA 5.610 5.610 5.650 -0.040 RESID 129 (F): CA 56.600 56.600 55.921 0.679 RESID 129 (F): CB 42.400 42.400 42.431 -0.030 RESID 129 (F): H 9.720 9.720 7.822 1.898 RESID 130 (T): N 114.700 114.700 116.723 -2.023 RESID 130 (T): HA 5.070 5.070 5.190 -0.120 RESID 130 (T): CA 61.800 61.800 61.479 0.321 RESID 130 (T): CB 71.100 71.100 72.184 -1.084 RESID 130 (T): H 9.100 9.100 9.046 0.054 RESID 131 (I): N 123.000 123.000 124.492 -1.492 RESID 131 (I): CA 61.400 61.400 59.496 1.904 RESID 131 (I): H 8.400 8.400 8.198 0.202 N HA C CA CB H RESID 5 (L): ----- ----- ----- 0.563 -1.438 ----- RESID 6 (A): 0.902 -0.932 ----- -0.229 0.748 -0.206 RESID 7 (S): -2.186 -0.691 ----- 0.327 ----- 0.036 RESID 8 (R): 0.934 -0.129 ----- 0.491 -0.300 -0.293 RESID 9 (A): -1.809 0.159 ----- 0.609 2.359 -0.182 RESID 10 (L): 0.643 -0.906 ----- 0.015 0.938 0.626 RESID 11 (Q): -0.099 -0.496 ----- 2.203 0.074 -0.787 RESID 12 (K): -4.011 -0.424 ----- -0.596 -0.298 0.087 RESID 13 (A): 0.257 -0.099 ----- 0.352 1.084 0.552 RESID 14 (T): -8.409 -0.406 ----- -0.501 0.633 0.474 RESID 15 (V): 1.067 -0.322 ----- 2.019 -0.195 -1.189 RESID 16 (E): -2.861 0.151 ----- -0.162 -0.429 -0.685 RESID 17 (N): 1.837 -0.407 ----- 0.980 0.189 0.113 RESID 18 (L): -0.108 -0.217 ----- 2.572 0.812 0.399 RESID 19 (E): -4.864 0.418 ----- 0.650 0.204 0.416 RESID 20 (S): -4.276 -0.012 ----- -1.629 ----- -0.430 RESID 21 (Y): -0.327 0.698 ----- 2.078 -0.121 -0.538 RESID 22 (Q): 1.880 0.016 ----- 1.423 0.367 0.463 RESID 23 (P): ----- -0.126 ----- ----- ----- ----- RESID 24 (L): -6.072 0.098 ----- 0.817 0.955 -0.958 RESID 25 (M): 1.320 0.373 ----- -2.703 -3.627 0.320 RESID 26 (E): -0.681 -0.038 ----- 0.798 0.741 0.188 RESID 27 (M): -1.204 -0.113 ----- 1.648 2.071 0.302 RESID 28 (V): -5.862 0.228 ----- -1.702 1.875 -0.626 RESID 29 (N): -5.321 -0.175 ----- 2.028 0.471 0.016 RESID 30 (Q): -9.689 -0.013 ----- 0.463 0.140 -0.998 RESID 31 (V): -0.076 0.089 ----- 1.200 1.880 0.940 RESID 32 (T): -3.893 0.219 ----- -1.145 -0.823 -0.021 RESID 33 (E): ----- ----- ----- ----- ----- -0.662 RESID 35 (P): ----- -0.357 ----- ----- ----- ----- RESID 36 (G): 0.868 ----- ----- -0.919 ----- 0.397 RESID 37 (K): ----- -0.608 ----- 1.026 0.319 -1.275 RESID 38 (D): -4.055 -0.127 ----- -0.150 -0.154 -0.282 RESID 39 (D): 2.170 -0.552 ----- 1.028 -2.834 -0.624 RESID 40 (P): ----- 0.203 ----- 0.148 -0.210 ----- RESID 41 (Y): 5.441 0.475 ----- 0.400 0.443 0.071 RESID 42 (P): ----- 0.662 ----- -0.333 2.601 ----- RESID 43 (Y): -3.544 0.345 ----- 1.794 1.514 -0.339 RESID 44 (V): -1.864 0.452 ----- 0.161 -0.027 0.067 RESID 45 (V): 3.875 0.078 ----- 1.433 -0.085 1.340 RESID 46 (I): 2.637 -0.189 ----- -0.469 0.029 0.303 RESID 47 (G): 0.781 ----- ----- -0.314 ----- 0.042 RESID 48 (D): -0.801 -0.752 ----- 1.809 -1.549 -0.132 RESID 49 (Q): -8.173 0.401 ----- -0.959 1.393 0.006 RESID 50 (S): -2.997 ----- ----- -1.595 2.852 -0.164 RESID 53 (P): ----- -0.352 ----- ----- ----- ----- RESID 54 (F): 6.352 -0.041 ----- -2.351 0.146 1.025 RESID 56 (T): ----- 0.342 ----- ----- ----- ----- RESID 57 (K): 1.780 0.601 ----- -0.394 0.257 -0.232 RESID 58 (S): 1.026 0.063 ----- -2.371 -1.017 0.463 RESID 63 (N): -1.115 0.269 ----- 1.248 0.437 0.475 RESID 64 (I): -0.644 0.010 ----- 2.063 2.159 0.067 RESID 65 (T): 0.650 0.850 ----- 0.542 -0.091 0.597 RESID 66 (M): 0.590 0.214 ----- 1.961 0.354 -0.154 RESID 67 (D): 2.559 0.033 ----- 0.506 -0.994 -0.459 RESID 68 (F): 0.899 -0.441 ----- 2.102 1.954 0.392 RESID 69 (H): -0.176 0.893 ----- 0.579 3.865 0.180 RESID 70 (V): 1.444 0.153 ----- 0.603 2.049 1.359 RESID 71 (W): 2.669 0.025 ----- 0.537 -2.241 -0.535 RESID 72 (G): ----- ----- ----- 0.107 ----- ----- RESID 73 (G): -1.087 ----- ----- 0.294 ----- 0.404 RESID 74 (T): 1.390 0.503 ----- -2.374 1.440 0.679 RESID 75 (T): -3.523 ----- ----- -2.434 ----- 0.304 RESID 76 (R): ----- ----- ----- 1.179 0.062 ----- RESID 77 (A): 0.139 -0.175 ----- 0.722 0.563 0.013 RESID 78 (E): 0.647 0.017 ----- 1.214 1.256 -0.014 RESID 79 (A): -1.771 -0.214 ----- 0.101 0.145 -0.501 RESID 80 (Q): 3.044 -0.373 ----- 1.318 0.429 0.830 RESID 81 (D): 1.668 -0.091 ----- 1.128 -0.672 0.954 RESID 82 (I): 2.688 -0.255 ----- 1.605 0.830 -0.090 RESID 83 (S): -2.147 0.471 ----- 1.682 ----- -0.063 RESID 84 (S): -0.932 0.214 ----- -3.319 ----- 0.286 RESID 85 (R): -0.030 -0.166 ----- 0.320 ----- -0.651 RESID 86 (V): 0.312 -0.147 ----- 0.928 -0.556 0.180 RESID 87 (L): -2.683 -0.186 ----- -0.149 -0.001 -0.532 RESID 88 (E): -0.766 -0.250 ----- 0.027 1.039 -0.632 RESID 89 (A): 0.474 -0.706 ----- -0.504 1.246 0.283 RESID 90 (L): -3.841 -0.253 ----- -0.064 1.883 -0.392 RESID 91 (T): -6.716 0.090 ----- -1.104 2.899 -0.339 RESID 92 (Y): -0.218 -0.031 ----- 0.251 -1.651 0.157 RESID 93 (K): -3.113 0.106 ----- 1.458 0.107 -0.414 RESID 94 (P): ----- -0.057 ----- 1.551 -0.179 ----- RESID 95 (L): 3.672 0.221 ----- -1.113 3.061 -0.232 RESID 96 (M): -0.441 0.029 ----- 0.349 0.360 0.034 RESID 97 (F): -3.378 -0.584 ----- 2.482 1.819 -0.895 RESID 98 (E): -1.139 -0.378 ----- 1.496 0.908 -0.416 RESID 99 (G): 3.138 ----- ----- 0.825 ----- 0.067 RESID 100 (F): -3.821 0.107 ----- 1.135 2.516 0.738 RESID 101 (T): -1.869 0.106 ----- 1.538 1.650 0.507 RESID 102 (F): 2.915 0.819 ----- -1.337 -0.077 0.353 RESID 103 (V): -4.443 0.119 ----- 0.130 2.332 0.103 RESID 104 (A): -1.260 -0.954 ----- 0.771 -2.341 0.393 RESID 105 (K): 3.425 -0.269 ----- 0.983 ----- -0.323 RESID 112 (V): ----- -0.039 ----- 1.095 -0.668 ----- RESID 113 (I): 0.250 -0.006 ----- -0.588 2.501 0.569 RESID 114 (T): -0.488 0.126 ----- 0.112 -0.302 0.196 RESID 115 (D): 2.699 -0.083 ----- 1.284 0.784 0.563 RESID 116 (T): ----- -0.073 ----- -0.124 0.525 ----- RESID 117 (D): 0.691 ----- ----- 0.591 -1.770 0.413 RESID 118 (G): -1.188 ----- ----- 0.705 ----- 0.177 RESID 119 (V): -1.822 0.054 ----- 0.902 3.676 0.748 RESID 120 (T): 5.502 -0.207 ----- 2.478 -1.274 1.591 RESID 121 (K): 1.047 0.146 ----- -1.431 ----- 0.127 RESID 122 (H): 1.329 -0.258 ----- -1.534 -1.553 0.311 RESID 123 (G): 4.762 ----- ----- 0.154 ----- 1.229 RESID 124 (I): -0.800 0.255 ----- 1.165 2.494 0.293 RESID 125 (I): -4.154 0.398 ----- 0.930 3.020 -0.016 RESID 126 (K): -2.394 0.601 ----- 0.862 1.216 0.471 RESID 127 (V): 8.445 -0.120 ----- 1.640 0.425 0.141 RESID 128 (R): 5.188 0.739 ----- 1.635 -1.620 0.610 RESID 129 (F): 3.343 -0.040 ----- 0.679 -0.030 1.898 RESID 130 (T): -2.023 -0.120 ----- 0.321 -1.084 0.054 RESID 131 (I): -1.492 ----- ----- 1.904 ----- 0.202 DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 99 Average Difference: 0.437 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 114 Average Difference: -0.002 +/- 0.413 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: 1.286 ppm Count: 108 Average Difference: -0.413 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 93 Average Difference: -0.514 +/- 1.450 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 101 Average Difference: -0.102 +/- 0.572 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (W): HA 4.240 4.240 4.766 -0.526 RESID 3 (W): CB 29.900 29.900 32.045 -2.145 RESID 5 (L): CA 57.800 57.800 57.992 -0.192 RESID 5 (L): CB 39.700 39.700 41.766 -2.066 RESID 6 (A): N 122.500 122.500 120.622 1.878 RESID 6 (A): HA 2.980 2.980 4.427 -1.447 RESID 6 (A): CA 54.700 54.700 55.155 -0.455 RESID 6 (A): CB 18.800 18.800 17.801 0.999 RESID 6 (A): H 8.150 8.150 8.356 -0.206 RESID 7 (S): N 112.300 112.300 114.489 -2.189 RESID 7 (S): HA 3.660 3.660 4.059 -0.399 RESID 7 (S): CA 62.300 62.300 61.361 0.939 RESID 7 (S): H 7.910 7.910 8.057 -0.147 RESID 8 (R): N 122.300 122.300 120.077 2.223 RESID 8 (R): HA 3.950 3.950 4.032 -0.082 RESID 8 (R): CA 58.600 58.600 57.781 0.819 RESID 8 (R): CB 29.800 29.800 29.997 -0.198 RESID 8 (R): H 7.390 7.390 8.313 -0.923 RESID 9 (A): N 121.500 121.500 122.299 -0.799 RESID 9 (A): HA 3.870 3.870 3.801 0.069 RESID 9 (A): CA 55.000 55.000 54.397 0.603 RESID 9 (A): CB 19.200 19.200 17.371 1.829 RESID 9 (A): H 7.720 7.720 7.512 0.208 RESID 10 (L): N 119.000 119.000 117.710 1.290 RESID 10 (L): HA 2.910 2.910 4.034 -1.124 RESID 10 (L): CA 57.600 57.600 57.677 -0.077 RESID 10 (L): CB 40.000 40.000 40.560 -0.560 RESID 10 (L): H 7.940 7.940 7.385 0.555 RESID 11 (Q): N 119.300 119.300 119.277 0.023 RESID 11 (Q): HA 3.350 3.350 3.974 -0.624 RESID 11 (Q): CA 60.700 60.700 58.299 2.401 RESID 11 (Q): CB 28.000 28.000 28.195 -0.195 RESID 11 (Q): H 7.390 7.390 8.256 -0.866 RESID 12 (K): N 116.200 116.200 120.892 -4.692 RESID 12 (K): HA 3.620 3.620 4.093 -0.473 RESID 12 (K): CA 58.300 58.300 58.773 -0.473 RESID 12 (K): CB 31.800 31.800 32.056 -0.257 RESID 12 (K): H 7.470 7.470 7.597 -0.127 RESID 13 (A): N 121.700 121.700 122.166 -0.466 RESID 13 (A): HA 4.170 4.170 4.212 -0.042 RESID 13 (A): CA 55.400 55.400 55.194 0.206 RESID 13 (A): CB 19.600 19.600 18.451 1.149 RESID 13 (A): H 8.560 8.560 7.813 0.747 RESID 14 (T): N 108.700 108.700 113.186 -4.486 RESID 14 (T): HA 3.650 3.650 3.958 -0.308 RESID 14 (T): CA 66.500 66.500 66.092 0.408 RESID 14 (T): CB 69.300 69.300 68.849 0.451 RESID 14 (T): H 8.210 8.210 8.297 -0.087 RESID 15 (V): N 122.600 122.600 121.681 0.919 RESID 15 (V): HA 3.400 3.400 3.725 -0.325 RESID 15 (V): CA 68.400 68.400 66.440 1.960 RESID 15 (V): CB 31.500 31.500 31.672 -0.172 RESID 15 (V): H 7.570 7.570 8.178 -0.608 RESID 16 (E): N 117.400 117.400 120.518 -3.118 RESID 16 (E): HA 4.170 4.170 4.070 0.100 RESID 16 (E): CA 59.700 59.700 59.947 -0.247 RESID 16 (E): CB 29.200 29.200 29.406 -0.206 RESID 16 (E): H 7.560 7.560 8.273 -0.713 RESID 17 (N): N 120.900 120.900 119.173 1.727 RESID 17 (N): HA 4.230 4.230 4.624 -0.394 RESID 17 (N): CA 57.200 57.200 56.071 1.129 RESID 17 (N): CB 37.900 37.900 38.023 -0.122 RESID 17 (N): H 8.150 8.150 8.428 -0.278 RESID 18 (L): N 119.500 119.500 120.411 -0.911 RESID 18 (L): HA 3.920 3.920 4.106 -0.186 RESID 18 (L): CA 60.100 60.100 58.264 1.837 RESID 18 (L): CB 42.600 42.600 41.951 0.649 RESID 18 (L): H 8.500 8.500 8.352 0.148 RESID 19 (E): N 112.100 112.100 115.682 -3.582 RESID 19 (E): HA 4.600 4.600 4.159 0.441 RESID 19 (E): CA 58.700 58.700 58.328 0.372 RESID 19 (E): CB 30.200 30.200 29.753 0.447 RESID 19 (E): H 8.450 8.450 8.266 0.184 RESID 20 (S): N 110.300 110.300 115.000 -4.700 RESID 20 (S): HA 4.490 4.490 4.490 0.000 RESID 20 (S): CA 58.600 58.600 60.018 -1.418 RESID 20 (S): H 7.570 7.570 7.786 -0.216 RESID 21 (Y): N 125.300 125.300 125.355 -0.055 RESID 21 (Y): HA 4.580 4.580 3.950 0.630 RESID 21 (Y): CA 57.700 57.700 56.487 1.213 RESID 21 (Y): CB 37.400 37.400 37.737 -0.337 RESID 21 (Y): H 7.560 7.560 7.920 -0.360 RESID 22 (Q): N 130.000 130.000 127.764 2.236 RESID 22 (Q): HA 3.850 3.850 3.802 0.048 RESID 22 (Q): CA 60.800 60.800 59.968 0.832 RESID 22 (Q): CB 26.300 26.300 25.882 0.418 RESID 22 (Q): H 8.710 8.710 8.092 0.618 RESID 23 (P): HA 4.010 4.010 4.400 -0.390 RESID 24 (L): N 112.400 112.400 114.891 -2.491 RESID 24 (L): HA 4.210 4.210 4.560 -0.350 RESID 24 (L): CA 57.300 57.300 57.233 0.067 RESID 24 (L): CB 43.100 43.100 41.623 1.477 RESID 24 (L): H 6.720 6.720 7.828 -1.108 RESID 25 (M): N 116.900 116.900 118.476 -1.576 RESID 25 (M): HA 4.510 4.510 4.343 0.167 RESID 25 (M): CA 55.900 55.900 56.683 -0.783 RESID 25 (M): CB 29.100 29.100 31.075 -1.975 RESID 25 (M): H 7.620 7.620 7.554 0.066 RESID 26 (E): N 116.100 116.100 117.379 -1.279 RESID 26 (E): HA 4.140 4.140 4.152 -0.012 RESID 26 (E): CA 58.400 58.400 58.118 0.282 RESID 26 (E): CB 30.300 30.300 29.733 0.567 RESID 26 (E): H 8.060 8.060 8.115 -0.055 RESID 27 (M): N 115.100 115.100 117.916 -2.816 RESID 27 (M): HA 4.450 4.450 4.561 -0.111 RESID 27 (M): CA 57.000 57.000 55.711 1.289 RESID 27 (M): CB 36.500 36.500 34.687 1.813 RESID 27 (M): H 7.920 7.920 7.464 0.456 RESID 28 (V): N 107.100 107.100 113.271 -6.171 RESID 28 (V): HA 4.710 4.710 4.549 0.161 RESID 28 (V): CA 58.600 58.600 60.299 -1.699 RESID 28 (V): CB 36.500 36.500 33.669 2.831 RESID 28 (V): H 7.180 7.180 7.971 -0.791 RESID 29 (N): N 115.300 115.300 121.806 -6.506 RESID 29 (N): HA 4.700 4.700 4.917 -0.217 RESID 29 (N): CA 55.800 55.800 54.192 1.608 RESID 29 (N): CB 40.400 40.400 39.706 0.694 RESID 29 (N): H 8.670 8.670 9.050 -0.380 RESID 30 (Q): N 108.900 108.900 119.023 -10.123 RESID 30 (Q): HA 4.620 4.620 4.605 0.015 RESID 30 (Q): CA 55.600 55.600 55.074 0.526 RESID 30 (Q): CB 30.400 30.400 28.133 2.267 RESID 30 (Q): H 7.190 7.190 8.586 -1.396 RESID 31 (V): N 122.000 122.000 120.904 1.096 RESID 31 (V): HA 4.910 4.910 5.143 -0.233 RESID 31 (V): CA 62.600 62.600 62.092 0.508 RESID 31 (V): CB 33.800 33.800 32.607 1.193 RESID 31 (V): H 8.860 8.860 7.387 1.473 RESID 32 (T): N 119.200 119.200 123.181 -3.981 RESID 32 (T): HA 4.900 4.900 4.780 0.120 RESID 32 (T): CA 59.100 59.100 59.914 -0.814 RESID 32 (T): CB 70.100 70.100 71.085 -0.985 RESID 32 (T): H 8.910 8.910 9.005 -0.095 RESID 33 (E): H 8.200 8.200 9.019 -0.819 RESID 35 (P): HA 4.120 4.120 4.499 -0.379 RESID 36 (G): N 111.100 111.100 111.503 -0.403 RESID 36 (G): CA 44.700 44.700 45.714 -1.014 RESID 36 (G): H 8.570 8.570 8.675 -0.105 RESID 37 (K): HA 3.820 3.820 4.443 -0.623 RESID 37 (K): CA 58.800 58.800 58.022 0.778 RESID 37 (K): CB 32.600 32.600 32.556 0.044 RESID 37 (K): H 7.070 7.070 7.561 -0.491 RESID 38 (D): N 116.100 116.100 117.293 -1.193 RESID 38 (D): HA 4.570 4.570 4.720 -0.150 RESID 38 (D): CA 53.500 53.500 52.770 0.730 RESID 38 (D): CB 40.800 40.800 40.565 0.235 RESID 38 (D): H 8.250 8.250 8.275 -0.025 RESID 39 (D): N 123.300 123.300 120.757 2.543 RESID 39 (D): HA 4.450 4.450 4.747 -0.297 RESID 39 (D): CA 53.500 53.500 51.899 1.601 RESID 39 (D): CB 39.300 39.300 41.028 -1.728 RESID 39 (D): H 7.070 7.070 7.159 -0.089 RESID 40 (P): HA 4.300 4.300 4.168 0.132 RESID 40 (P): CA 62.500 62.500 62.617 -0.117 RESID 40 (P): CB 32.100 32.100 32.348 -0.248 RESID 41 (Y): N 122.700 122.700 119.892 2.808 RESID 41 (Y): HA 4.600 4.600 4.717 -0.117 RESID 41 (Y): CA 55.100 55.100 57.108 -2.009 RESID 41 (Y): CB 37.500 37.500 38.301 -0.801 RESID 41 (Y): H 8.200 8.200 8.163 0.037 RESID 42 (P): HA 5.600 5.600 5.206 0.394 RESID 42 (P): CA 62.500 62.500 62.355 0.145 RESID 42 (P): CB 36.100 36.100 33.148 2.952 RESID 43 (Y): N 113.000 113.000 116.348 -3.348 RESID 43 (Y): HA 5.160 5.160 4.840 0.320 RESID 43 (Y): CA 57.700 57.700 57.763 -0.063 RESID 43 (Y): CB 40.900 40.900 39.909 0.991 RESID 43 (Y): H 8.640 8.640 8.746 -0.106 RESID 44 (V): N 118.300 118.300 120.345 -2.045 RESID 44 (V): HA 5.500 5.500 5.024 0.476 RESID 44 (V): CA 60.800 60.800 60.928 -0.128 RESID 44 (V): CB 35.300 35.300 35.376 -0.076 RESID 44 (V): H 8.210 8.210 8.211 -0.001 RESID 45 (V): N 127.100 127.100 121.323 5.777 RESID 45 (V): HA 5.510 5.510 5.444 0.066 RESID 45 (V): CA 59.700 59.700 58.732 0.968 RESID 45 (V): CB 35.300 35.300 35.575 -0.276 RESID 45 (V): H 9.960 9.960 8.921 1.039 RESID 46 (I): N 126.500 126.500 122.431 4.069 RESID 46 (I): HA 3.990 3.990 4.764 -0.774 RESID 46 (I): CA 60.900 60.900 61.511 -0.611 RESID 46 (I): CB 38.200 38.200 38.395 -0.195 RESID 46 (I): H 8.160 8.160 8.042 0.118 RESID 47 (G): N 116.200 116.200 113.930 2.270 RESID 47 (G): CA 44.900 44.900 45.351 -0.451 RESID 47 (G): H 8.100 8.100 8.891 -0.791 RESID 48 (D): N 118.000 118.000 118.328 -0.328 RESID 48 (D): HA 4.490 4.490 4.822 -0.332 RESID 48 (D): CA 54.900 54.900 53.166 1.734 RESID 48 (D): CB 42.500 42.500 43.752 -1.252 RESID 48 (D): H 8.150 8.150 8.361 -0.211 RESID 49 (Q): N 118.000 118.000 121.743 -3.743 RESID 49 (Q): HA 4.910 4.910 4.514 0.396 RESID 49 (Q): CA 55.000 55.000 54.956 0.044 RESID 49 (Q): CB 31.100 31.100 30.582 0.518 RESID 49 (Q): H 8.400 8.400 8.537 -0.137 RESID 50 (S): N 115.900 115.900 121.386 -5.486 RESID 50 (S): CA 58.200 58.200 58.749 -0.549 RESID 50 (S): CB 64.700 64.700 62.367 2.333 RESID 50 (S): H 8.770 8.770 8.707 0.063 RESID 53 (P): HA 4.300 4.300 4.307 -0.007 RESID 54 (F): N 126.200 126.200 121.826 4.374 RESID 54 (F): HA 4.860 4.860 4.893 -0.033 RESID 54 (F): CA 53.100 53.100 56.317 -3.217 RESID 54 (F): CB 40.400 40.400 39.938 0.462 RESID 54 (F): H 8.620 8.620 7.591 1.029 RESID 56 (T): HA 4.910 4.910 4.607 0.303 RESID 57 (K): N 123.900 123.900 122.704 1.196 RESID 57 (K): HA 4.670 4.670 4.088 0.582 RESID 57 (K): CA 56.900 56.900 56.700 0.200 RESID 57 (K): CB 31.400 31.400 31.482 -0.082 RESID 57 (K): H 8.760 8.760 8.752 0.008 RESID 58 (S): N 113.900 113.900 114.668 -0.768 RESID 58 (S): HA 4.690 4.690 4.193 0.497 RESID 58 (S): CA 55.000 55.000 57.302 -2.302 RESID 58 (S): CB 63.000 63.000 62.409 0.591 RESID 58 (S): H 8.400 8.400 8.452 -0.052 RESID 63 (N): N 117.100 117.100 118.005 -0.905 RESID 63 (N): HA 5.660 5.660 5.061 0.599 RESID 63 (N): CA 53.100 53.100 52.096 1.004 RESID 63 (N): CB 41.400 41.400 40.807 0.593 RESID 63 (N): H 8.260 8.260 7.884 0.376 RESID 64 (I): N 120.300 120.300 123.961 -3.661 RESID 64 (I): HA 4.620 4.620 4.431 0.189 RESID 64 (I): CA 61.300 61.300 59.775 1.526 RESID 64 (I): CB 43.200 43.200 38.710 4.490 RESID 64 (I): H 8.910 8.910 8.814 0.096 RESID 65 (T): N 124.100 124.100 119.893 4.207 RESID 65 (T): HA 5.490 5.490 4.822 0.668 RESID 65 (T): CA 61.900 61.900 60.725 1.175 RESID 65 (T): CB 70.200 70.200 70.499 -0.299 RESID 65 (T): H 8.940 8.940 8.368 0.572 RESID 66 (M): N 126.700 126.700 122.529 4.171 RESID 66 (M): HA 5.050 5.050 5.140 -0.090 RESID 66 (M): CA 55.100 55.100 54.498 0.602 RESID 66 (M): CB 38.100 38.100 37.495 0.605 RESID 66 (M): H 9.200 9.200 8.912 0.288 RESID 67 (D): N 123.500 123.500 120.602 2.898 RESID 67 (D): HA 5.410 5.410 5.038 0.372 RESID 67 (D): CA 53.000 53.000 52.897 0.103 RESID 67 (D): CB 43.500 43.500 45.699 -2.199 RESID 67 (D): H 7.720 7.720 8.034 -0.314 RESID 68 (F): N 116.900 116.900 119.821 -2.921 RESID 68 (F): HA 4.830 4.830 5.478 -0.648 RESID 68 (F): CA 57.000 57.000 54.519 2.481 RESID 68 (F): CB 43.000 43.000 40.665 2.335 RESID 68 (F): H 9.130 9.130 8.380 0.750 RESID 69 (H): N 120.400 120.400 121.690 -1.290 RESID 69 (H): HA 5.430 5.430 4.970 0.460 RESID 69 (H): CA 55.200 55.200 54.494 0.706 RESID 69 (H): CB 35.100 35.100 31.578 3.522 RESID 69 (H): H 9.350 9.350 9.440 -0.090 RESID 70 (V): N 124.900 124.900 123.630 1.270 RESID 70 (V): HA 4.440 4.440 4.559 -0.119 RESID 70 (V): CA 62.000 62.000 59.990 2.010 RESID 70 (V): CB 34.300 34.300 33.875 0.425 RESID 70 (V): H 9.610 9.610 8.710 0.900 RESID 71 (W): N 129.500 129.500 127.577 1.923 RESID 71 (W): HA 4.940 4.940 5.073 -0.133 RESID 71 (W): CA 55.800 55.800 55.258 0.542 RESID 71 (W): CB 31.000 31.000 33.404 -2.404 RESID 71 (W): H 8.790 8.790 9.213 -0.423 RESID 72 (G): CA 44.400 44.400 45.298 -0.898 RESID 73 (G): N 105.500 105.500 112.567 -7.067 RESID 73 (G): CA 44.800 44.800 44.956 -0.156 RESID 73 (G): H 8.710 8.710 8.794 -0.084 RESID 74 (T): N 114.200 114.200 116.214 -2.014 RESID 74 (T): HA 4.460 4.460 4.547 -0.087 RESID 74 (T): CA 62.700 62.700 63.025 -0.325 RESID 74 (T): CB 70.000 70.000 70.630 -0.631 RESID 74 (T): H 9.010 9.010 7.788 1.222 RESID 75 (T): N 110.800 110.800 116.463 -5.663 RESID 75 (T): CA 59.100 59.100 61.423 -2.323 RESID 75 (T): H 7.960 7.960 7.535 0.425 RESID 76 (R): CA 60.300 60.300 59.155 1.145 RESID 76 (R): CB 29.600 29.600 29.687 -0.087 RESID 77 (A): N 120.500 120.500 120.697 -0.197 RESID 77 (A): HA 4.020 4.020 4.198 -0.178 RESID 77 (A): CA 55.400 55.400 54.505 0.895 RESID 77 (A): CB 18.700 18.700 18.081 0.619 RESID 77 (A): H 8.290 8.290 8.288 0.002 RESID 78 (E): N 118.800 118.800 119.108 -0.308 RESID 78 (E): HA 4.040 4.040 4.024 0.016 RESID 78 (E): CA 59.700 59.700 59.237 0.463 RESID 78 (E): CB 30.500 30.500 29.557 0.943 RESID 78 (E): H 7.930 7.930 7.924 0.006 RESID 79 (A): N 119.700 119.700 120.179 -0.479 RESID 79 (A): HA 3.880 3.880 4.050 -0.170 RESID 79 (A): CA 55.500 55.500 55.053 0.447 RESID 79 (A): CB 18.400 18.400 18.256 0.144 RESID 79 (A): H 7.470 7.470 7.974 -0.504 RESID 80 (Q): N 120.700 120.700 117.471 3.229 RESID 80 (Q): HA 3.830 3.830 4.036 -0.206 RESID 80 (Q): CA 59.200 59.200 58.741 0.459 RESID 80 (Q): CB 28.700 28.700 28.297 0.403 RESID 80 (Q): H 8.690 8.690 7.690 1.000 RESID 81 (D): N 123.100 123.100 121.655 1.445 RESID 81 (D): HA 4.370 4.370 4.452 -0.082 RESID 81 (D): CA 58.500 58.500 57.687 0.813 RESID 81 (D): CB 40.300 40.300 40.883 -0.583 RESID 81 (D): H 8.480 8.480 7.755 0.725 RESID 82 (I): N 119.300 119.300 116.982 2.318 RESID 82 (I): HA 3.540 3.540 3.781 -0.241 RESID 82 (I): CA 66.700 66.700 65.052 1.648 RESID 82 (I): CB 38.500 38.500 37.694 0.806 RESID 82 (I): H 8.340 8.340 8.515 -0.175 RESID 83 (S): N 114.800 114.800 116.502 -1.702 RESID 83 (S): HA 4.560 4.560 4.100 0.460 RESID 83 (S): CA 63.500 63.500 62.008 1.492 RESID 83 (S): H 7.880 7.880 7.928 -0.048 RESID 84 (S): N 117.400 117.400 118.155 -0.755 RESID 84 (S): HA 4.400 4.400 4.117 0.283 RESID 84 (S): CA 58.100 58.100 62.317 -4.217 RESID 84 (S): H 8.320 8.320 8.069 0.251 RESID 85 (R): N 121.100 121.100 123.036 -1.936 RESID 85 (R): HA 4.090 4.090 4.228 -0.138 RESID 85 (R): CA 58.700 58.700 59.361 -0.660 RESID 85 (R): H 7.780 7.780 8.198 -0.418 RESID 86 (V): N 121.200 121.200 119.927 1.273 RESID 86 (V): HA 3.360 3.360 3.721 -0.361 RESID 86 (V): CA 67.500 67.500 66.061 1.438 RESID 86 (V): CB 31.000 31.000 31.939 -0.939 RESID 86 (V): H 8.190 8.190 8.071 0.119 RESID 87 (L): N 117.500 117.500 118.019 -0.519 RESID 87 (L): HA 3.690 3.690 4.009 -0.319 RESID 87 (L): CA 58.300 58.300 58.008 0.292 RESID 87 (L): CB 41.300 41.300 40.227 1.073 RESID 87 (L): H 7.330 7.330 8.466 -1.136 RESID 88 (E): N 118.500 118.500 120.354 -1.854 RESID 88 (E): HA 3.620 3.620 3.821 -0.201 RESID 88 (E): CA 59.100 59.100 59.085 0.015 RESID 88 (E): CB 30.600 30.600 29.599 1.001 RESID 88 (E): H 7.810 7.810 7.834 -0.024 RESID 89 (A): N 121.800 121.800 121.200 0.600 RESID 89 (A): HA 3.060 3.060 3.388 -0.328 RESID 89 (A): CA 54.400 54.400 54.651 -0.251 RESID 89 (A): CB 20.200 20.200 18.281 1.919 RESID 89 (A): H 7.820 7.820 7.377 0.443 RESID 90 (L): N 113.600 113.600 116.125 -2.525 RESID 90 (L): HA 4.020 4.020 3.926 0.094 RESID 90 (L): CA 57.200 57.200 57.559 -0.360 RESID 90 (L): CB 43.700 43.700 42.118 1.582 RESID 90 (L): H 7.570 7.570 7.807 -0.237 RESID 91 (T): N 102.400 102.400 108.579 -6.179 RESID 91 (T): HA 4.510 4.510 4.403 0.107 RESID 91 (T): CA 61.500 61.500 62.346 -0.846 RESID 91 (T): CB 71.300 71.300 69.024 2.276 RESID 91 (T): H 7.280 7.280 7.584 -0.304 RESID 92 (Y): N 123.600 123.600 123.720 -0.120 RESID 92 (Y): HA 4.330 4.330 4.410 -0.080 RESID 92 (Y): CA 59.700 59.700 59.500 0.200 RESID 92 (Y): CB 37.600 37.600 39.347 -1.747 RESID 92 (Y): H 7.900 7.900 7.556 0.344 RESID 93 (K): N 117.500 117.500 120.464 -2.964 RESID 93 (K): HA 4.550 4.550 4.505 0.045 RESID 93 (K): CA 53.700 53.700 52.300 1.400 RESID 93 (K): CB 33.500 33.500 34.122 -0.622 RESID 93 (K): H 7.000 7.000 7.500 -0.500 RESID 94 (P): HA 4.370 4.370 4.558 -0.188 RESID 94 (P): CA 63.600 63.600 62.128 1.472 RESID 94 (P): CB 32.700 32.700 32.857 -0.157 RESID 95 (L): N 125.400 125.400 119.879 5.521 RESID 95 (L): HA 4.620 4.620 4.614 0.006 RESID 95 (L): CA 53.800 53.800 53.730 0.070 RESID 95 (L): CB 43.600 43.600 40.242 3.358 RESID 95 (L): H 8.380 8.380 8.336 0.044 RESID 96 (M): N 123.100 123.100 123.438 -0.338 RESID 96 (M): HA 5.480 5.480 5.401 0.079 RESID 96 (M): CA 55.200 55.200 54.905 0.295 RESID 96 (M): CB 37.200 37.200 36.695 0.505 RESID 96 (M): H 8.480 8.480 7.980 0.500 RESID 97 (F): N 122.900 122.900 126.087 -3.187 RESID 97 (F): HA 4.390 4.390 4.960 -0.570 RESID 97 (F): CA 60.300 60.300 57.491 2.809 RESID 97 (F): CB 43.100 43.100 41.260 1.840 RESID 97 (F): H 8.640 8.640 9.132 -0.492 RESID 98 (E): N 125.300 125.300 126.279 -0.979 RESID 98 (E): HA 3.430 3.430 3.776 -0.346 RESID 98 (E): CA 58.200 58.200 56.931 1.268 RESID 98 (E): CB 28.400 28.400 27.529 0.871 RESID 98 (E): H 8.640 8.640 9.152 -0.512 RESID 99 (G): N 107.100 107.100 103.883 3.217 RESID 99 (G): CA 45.700 45.700 44.768 0.932 RESID 99 (G): H 8.250 8.250 8.046 0.204 RESID 100 (F): N 120.200 120.200 123.428 -3.228 RESID 100 (F): HA 4.730 4.730 4.618 0.112 RESID 100 (F): CA 57.900 57.900 57.153 0.747 RESID 100 (F): CB 43.000 43.000 40.193 2.807 RESID 100 (F): H 8.310 8.310 8.038 0.272 RESID 101 (T): N 116.100 116.100 120.129 -4.029 RESID 101 (T): HA 4.970 4.970 4.555 0.415 RESID 101 (T): CA 61.900 61.900 60.782 1.118 RESID 101 (T): CB 71.400 71.400 70.788 0.612 RESID 101 (T): H 8.250 8.250 7.819 0.431 RESID 102 (F): N 123.200 123.200 121.501 1.699 RESID 102 (F): HA 5.610 5.610 4.881 0.729 RESID 102 (F): CA 55.600 55.600 56.958 -1.358 RESID 102 (F): CB 42.600 42.600 42.248 0.352 RESID 102 (F): H 8.840 8.840 8.876 -0.036 RESID 103 (V): N 120.000 120.000 122.789 -2.789 RESID 103 (V): HA 4.500 4.500 4.423 0.077 RESID 103 (V): CA 61.200 61.200 61.458 -0.258 RESID 103 (V): CB 35.200 35.200 33.466 1.734 RESID 103 (V): H 8.460 8.460 8.486 -0.026 RESID 104 (A): N 130.400 130.400 131.571 -1.171 RESID 104 (A): HA 3.840 3.840 4.645 -0.805 RESID 104 (A): CA 52.400 52.400 51.114 1.286 RESID 104 (A): CB 17.800 17.800 19.361 -1.561 RESID 104 (A): H 9.210 9.210 8.806 0.404 RESID 105 (K): N 127.100 127.100 126.870 0.230 RESID 105 (K): HA 4.230 4.230 4.283 -0.053 RESID 105 (K): CA 56.200 56.200 55.651 0.548 RESID 105 (K): H 8.670 8.670 8.154 0.516 RESID 112 (V): HA 4.500 4.500 4.496 0.004 RESID 112 (V): CA 62.200 62.200 62.017 0.183 RESID 112 (V): CB 33.500 33.500 32.493 1.007 RESID 113 (I): N 125.200 125.200 125.195 0.005 RESID 113 (I): HA 4.520 4.520 4.394 0.126 RESID 113 (I): CA 59.900 59.900 59.199 0.701 RESID 113 (I): CB 41.700 41.700 41.830 -0.130 RESID 113 (I): H 8.760 8.760 8.143 0.617 RESID 114 (T): N 119.000 119.000 119.710 -0.710 RESID 114 (T): HA 4.560 4.560 4.350 0.210 RESID 114 (T): CA 62.300 62.300 63.098 -0.798 RESID 114 (T): CB 69.400 69.400 69.157 0.243 RESID 114 (T): H 8.380 8.380 8.254 0.126 RESID 115 (D): N 126.200 126.200 125.398 0.802 RESID 115 (D): HA 4.650 4.650 4.865 -0.215 RESID 115 (D): CA 54.500 54.500 53.235 1.265 RESID 115 (D): CB 43.300 43.300 41.954 1.346 RESID 115 (D): H 8.920 8.920 8.503 0.417 RESID 116 (T): HA 3.990 3.990 4.077 -0.087 RESID 116 (T): CA 64.800 64.800 64.031 0.770 RESID 116 (T): CB 69.200 69.200 68.758 0.442 RESID 117 (D): N 120.500 120.500 120.846 -0.346 RESID 117 (D): CA 54.800 54.800 54.083 0.717 RESID 117 (D): CB 39.700 39.700 40.495 -0.795 RESID 117 (D): H 8.360 8.360 8.365 -0.005 RESID 118 (G): N 108.600 108.600 110.616 -2.016 RESID 118 (G): CA 45.800 45.800 44.829 0.971 RESID 118 (G): H 8.310 8.310 8.519 -0.209 RESID 119 (V): N 118.600 118.600 117.917 0.683 RESID 119 (V): HA 4.200 4.200 4.404 -0.204 RESID 119 (V): CA 63.200 63.200 60.173 3.027 RESID 119 (V): CB 36.000 36.000 33.671 2.329 RESID 119 (V): H 8.500 8.500 7.880 0.620 RESID 120 (T): N 123.300 123.300 122.309 0.991 RESID 120 (T): HA 4.030 4.030 4.323 -0.293 RESID 120 (T): CA 64.800 64.800 62.986 1.814 RESID 120 (T): CB 68.400 68.400 69.105 -0.705 RESID 120 (T): H 9.700 9.700 8.368 1.332 RESID 121 (K): N 125.500 125.500 127.376 -1.876 RESID 121 (K): HA 4.550 4.550 4.450 0.100 RESID 121 (K): CA 54.300 54.300 55.825 -1.525 RESID 121 (K): H 8.650 8.650 8.680 -0.030 RESID 122 (H): N 121.400 121.400 119.506 1.894 RESID 122 (H): HA 5.080 5.080 5.225 -0.145 RESID 122 (H): CA 51.600 51.600 53.954 -2.354 RESID 122 (H): CB 31.600 31.600 32.651 -1.051 RESID 122 (H): H 8.580 8.580 8.068 0.512 RESID 123 (G): N 114.000 114.000 108.744 5.256 RESID 123 (G): CA 44.200 44.200 44.308 -0.108 RESID 123 (G): H 10.010 10.010 9.002 1.008 RESID 124 (I): N 124.000 124.000 126.618 -2.618 RESID 124 (I): HA 4.480 4.480 4.384 0.096 RESID 124 (I): CA 60.700 60.700 59.821 0.879 RESID 124 (I): CB 41.100 41.100 39.356 1.744 RESID 124 (I): H 8.740 8.740 8.559 0.181 RESID 125 (I): N 126.200 126.200 130.126 -3.926 RESID 125 (I): HA 4.780 4.780 4.423 0.357 RESID 125 (I): CA 60.100 60.100 60.161 -0.061 RESID 125 (I): CB 41.800 41.800 40.548 1.252 RESID 125 (I): H 8.640 8.640 8.671 -0.031 RESID 126 (K): N 126.300 126.300 128.138 -1.838 RESID 126 (K): HA 5.410 5.410 4.711 0.699 RESID 126 (K): CA 55.600 55.600 55.108 0.492 RESID 126 (K): CB 36.100 36.100 34.568 1.532 RESID 126 (K): H 8.990 8.990 8.382 0.608 RESID 127 (V): N 126.300 126.300 123.904 2.396 RESID 127 (V): HA 4.560 4.560 4.113 0.447 RESID 127 (V): CA 61.100 61.100 60.427 0.673 RESID 127 (V): CB 36.000 36.000 35.852 0.148 RESID 127 (V): H 8.880 8.880 8.593 0.287 RESID 128 (R): N 126.600 126.600 124.976 1.624 RESID 128 (R): HA 4.960 4.960 4.997 -0.037 RESID 128 (R): CA 55.600 55.600 54.867 0.733 RESID 128 (R): CB 32.600 32.600 32.626 -0.026 RESID 128 (R): H 8.720 8.720 8.245 0.475 RESID 129 (F): N 125.700 125.700 125.503 0.197 RESID 129 (F): HA 5.610 5.610 5.503 0.107 RESID 129 (F): CA 56.600 56.600 55.911 0.688 RESID 129 (F): CB 42.400 42.400 41.671 0.729 RESID 129 (F): H 9.720 9.720 9.228 0.492 RESID 130 (T): N 114.700 114.700 119.373 -4.673 RESID 130 (T): HA 5.070 5.070 4.939 0.131 RESID 130 (T): CA 61.800 61.800 61.855 -0.056 RESID 130 (T): CB 71.100 71.100 71.151 -0.051 RESID 130 (T): H 9.100 9.100 9.270 -0.170 RESID 131 (I): N 123.000 123.000 121.636 1.364 RESID 131 (I): CA 61.400 61.400 60.014 1.386 RESID 131 (I): H 8.400 8.400 7.970 0.430 N HA C CA CB H RESID 5 (L): ----- ----- ----- -0.192 -2.066 ----- RESID 6 (A): 1.878 -1.447 ----- -0.455 0.999 -0.206 RESID 7 (S): -2.189 -0.399 ----- 0.939 ----- -0.147 RESID 8 (R): 2.223 -0.082 ----- 0.819 -0.198 -0.923 RESID 9 (A): -0.799 0.069 ----- 0.603 1.829 0.208 RESID 10 (L): 1.290 -1.124 ----- -0.077 -0.560 0.555 RESID 11 (Q): 0.023 -0.624 ----- 2.401 -0.195 -0.866 RESID 12 (K): -4.692 -0.473 ----- -0.473 -0.257 -0.127 RESID 13 (A): -0.466 -0.042 ----- 0.206 1.149 0.747 RESID 14 (T): -4.486 -0.308 ----- 0.408 0.451 -0.087 RESID 15 (V): 0.919 -0.325 ----- 1.960 -0.172 -0.608 RESID 16 (E): -3.118 0.100 ----- -0.247 -0.206 -0.713 RESID 17 (N): 1.727 -0.394 ----- 1.129 -0.122 -0.278 RESID 18 (L): -0.911 -0.186 ----- 1.837 0.649 0.148 RESID 19 (E): -3.582 0.441 ----- 0.372 0.447 0.184 RESID 20 (S): -4.700 0.000 ----- -1.418 ----- -0.216 RESID 21 (Y): -0.055 0.630 ----- 1.213 -0.337 -0.360 RESID 22 (Q): 2.236 0.048 ----- 0.832 0.418 0.618 RESID 23 (P): ----- -0.390 ----- ----- ----- ----- RESID 24 (L): -2.491 -0.350 ----- 0.067 1.477 -1.108 RESID 25 (M): -1.576 0.167 ----- -0.783 -1.975 0.066 RESID 26 (E): -1.279 -0.012 ----- 0.282 0.567 -0.055 RESID 27 (M): -2.816 -0.111 ----- 1.289 1.813 0.456 RESID 28 (V): -6.171 0.161 ----- -1.699 2.831 -0.791 RESID 29 (N): -6.506 -0.217 ----- 1.608 0.694 -0.380 RESID 30 (Q): -10.123 0.015 ----- 0.526 2.267 -1.396 RESID 31 (V): 1.096 -0.233 ----- 0.508 1.193 1.473 RESID 32 (T): -3.981 0.120 ----- -0.814 -0.985 -0.095 RESID 33 (E): ----- ----- ----- ----- ----- -0.819 RESID 35 (P): ----- -0.379 ----- ----- ----- ----- RESID 36 (G): -0.403 ----- ----- -1.014 ----- -0.105 RESID 37 (K): ----- -0.623 ----- 0.778 0.044 -0.491 RESID 38 (D): -1.193 -0.150 ----- 0.730 0.235 -0.025 RESID 39 (D): 2.543 -0.297 ----- 1.601 -1.728 -0.089 RESID 40 (P): ----- 0.132 ----- -0.117 -0.248 ----- RESID 41 (Y): 2.808 -0.117 ----- -2.009 -0.801 0.037 RESID 42 (P): ----- 0.394 ----- 0.145 2.952 ----- RESID 43 (Y): -3.348 0.320 ----- -0.063 0.991 -0.106 RESID 44 (V): -2.045 0.476 ----- -0.128 -0.076 -0.001 RESID 45 (V): 5.777 0.066 ----- 0.968 -0.276 1.039 RESID 46 (I): 4.069 -0.774 ----- -0.611 -0.195 0.118 RESID 47 (G): 2.270 ----- ----- -0.451 ----- -0.791 RESID 48 (D): -0.328 -0.332 ----- 1.734 -1.252 -0.211 RESID 49 (Q): -3.743 0.396 ----- 0.044 0.518 -0.137 RESID 50 (S): -5.486 ----- ----- -0.549 2.333 0.063 RESID 53 (P): ----- -0.007 ----- ----- ----- ----- RESID 54 (F): 4.374 -0.033 ----- -3.217 0.462 1.029 RESID 56 (T): ----- 0.303 ----- ----- ----- ----- RESID 57 (K): 1.196 0.582 ----- 0.200 -0.082 0.008 RESID 58 (S): -0.768 0.497 ----- -2.302 0.591 -0.052 RESID 63 (N): -0.905 0.599 ----- 1.004 0.593 0.376 RESID 64 (I): -3.661 0.189 ----- 1.526 4.490 0.096 RESID 65 (T): 4.207 0.668 ----- 1.175 -0.299 0.572 RESID 66 (M): 4.171 -0.090 ----- 0.602 0.605 0.288 RESID 67 (D): 2.898 0.372 ----- 0.103 -2.199 -0.314 RESID 68 (F): -2.921 -0.648 ----- 2.481 2.335 0.750 RESID 69 (H): -1.290 0.460 ----- 0.706 3.522 -0.090 RESID 70 (V): 1.270 -0.119 ----- 2.010 0.425 0.900 RESID 71 (W): 1.923 -0.133 ----- 0.542 -2.404 -0.423 RESID 72 (G): ----- ----- ----- -0.898 ----- ----- RESID 73 (G): -7.067 ----- ----- -0.156 ----- -0.084 RESID 74 (T): -2.014 -0.087 ----- -0.325 -0.631 1.222 RESID 75 (T): -5.663 ----- ----- -2.323 ----- 0.425 RESID 76 (R): ----- ----- ----- 1.145 -0.087 ----- RESID 77 (A): -0.197 -0.178 ----- 0.895 0.619 0.002 RESID 78 (E): -0.308 0.016 ----- 0.463 0.943 0.006 RESID 79 (A): -0.479 -0.170 ----- 0.447 0.144 -0.504 RESID 80 (Q): 3.229 -0.206 ----- 0.459 0.403 1.000 RESID 81 (D): 1.445 -0.082 ----- 0.813 -0.583 0.725 RESID 82 (I): 2.318 -0.241 ----- 1.648 0.806 -0.175 RESID 83 (S): -1.702 0.460 ----- 1.492 ----- -0.048 RESID 84 (S): -0.755 0.283 ----- -4.217 ----- 0.251 RESID 85 (R): -1.936 -0.138 ----- -0.660 ----- -0.418 RESID 86 (V): 1.273 -0.361 ----- 1.438 -0.939 0.119 RESID 87 (L): -0.519 -0.319 ----- 0.292 1.073 -1.136 RESID 88 (E): -1.854 -0.201 ----- 0.015 1.001 -0.024 RESID 89 (A): 0.600 -0.328 ----- -0.251 1.919 0.443 RESID 90 (L): -2.525 0.094 ----- -0.360 1.582 -0.237 RESID 91 (T): -6.179 0.107 ----- -0.846 2.276 -0.304 RESID 92 (Y): -0.120 -0.080 ----- 0.200 -1.747 0.344 RESID 93 (K): -2.964 0.045 ----- 1.400 -0.622 -0.500 RESID 94 (P): ----- -0.188 ----- 1.472 -0.157 ----- RESID 95 (L): 5.521 0.006 ----- 0.070 3.358 0.044 RESID 96 (M): -0.338 0.079 ----- 0.295 0.505 0.500 RESID 97 (F): -3.187 -0.570 ----- 2.809 1.840 -0.492 RESID 98 (E): -0.979 -0.346 ----- 1.268 0.871 -0.512 RESID 99 (G): 3.217 ----- ----- 0.932 ----- 0.204 RESID 100 (F): -3.228 0.112 ----- 0.747 2.807 0.272 RESID 101 (T): -4.029 0.415 ----- 1.118 0.612 0.431 RESID 102 (F): 1.699 0.729 ----- -1.358 0.352 -0.036 RESID 103 (V): -2.789 0.077 ----- -0.258 1.734 -0.026 RESID 104 (A): -1.171 -0.805 ----- 1.286 -1.561 0.404 RESID 105 (K): 0.230 -0.053 ----- 0.548 ----- 0.516 RESID 112 (V): ----- 0.004 ----- 0.183 1.007 ----- RESID 113 (I): 0.005 0.126 ----- 0.701 -0.130 0.617 RESID 114 (T): -0.710 0.210 ----- -0.798 0.243 0.126 RESID 115 (D): 0.802 -0.215 ----- 1.265 1.346 0.417 RESID 116 (T): ----- -0.087 ----- 0.770 0.442 ----- RESID 117 (D): -0.346 ----- ----- 0.717 -0.795 -0.005 RESID 118 (G): -2.016 ----- ----- 0.971 ----- -0.209 RESID 119 (V): 0.683 -0.204 ----- 3.027 2.329 0.620 RESID 120 (T): 0.991 -0.293 ----- 1.814 -0.705 1.332 RESID 121 (K): -1.876 0.100 ----- -1.525 ----- -0.030 RESID 122 (H): 1.894 -0.145 ----- -2.354 -1.051 0.512 RESID 123 (G): 5.256 ----- ----- -0.108 ----- 1.008 RESID 124 (I): -2.618 0.096 ----- 0.879 1.744 0.181 RESID 125 (I): -3.926 0.357 ----- -0.061 1.252 -0.031 RESID 126 (K): -1.838 0.699 ----- 0.492 1.532 0.608 RESID 127 (V): 2.396 0.447 ----- 0.673 0.148 0.287 RESID 128 (R): 1.624 -0.037 ----- 0.733 -0.026 0.475 RESID 129 (F): 0.197 0.107 ----- 0.688 0.729 0.492 RESID 130 (T): -4.673 0.131 ----- -0.056 -0.051 -0.170 RESID 131 (I): 1.364 ----- ----- 1.386 ----- 0.430 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 99 Average Difference: 0.711 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 114 Average Difference: 0.017 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 108 Average Difference: -0.331 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 93 Average Difference: -0.459 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 101 Average Difference: -0.067 +/- 0.534 ppm