For BMRB entry 18222: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 120.258 1.332 RESID 2 (V): CA 61.600 61.600 62.118 -0.518 RESID 2 (V): CB 31.900 31.900 32.854 -0.954 RESID 2 (V): H 8.010 8.010 8.449 -0.439 RESID 3 (N): N 122.520 122.520 125.050 -2.530 RESID 3 (N): HA 4.020 4.020 4.762 -0.742 RESID 3 (N): CA 52.640 52.640 53.798 -1.159 RESID 3 (N): CB 38.330 38.330 39.481 -1.151 RESID 3 (N): H 8.360 8.360 9.043 -0.683 RESID 4 (L): N 123.830 123.830 116.271 7.559 RESID 4 (L): HA 4.220 4.220 4.752 -0.532 RESID 4 (L): CA 54.620 54.620 54.823 -0.203 RESID 4 (L): CB 41.680 41.680 44.566 -2.886 RESID 4 (L): H 8.220 8.220 7.620 0.600 RESID 5 (G): N 106.810 106.810 111.944 -5.134 RESID 5 (G): CA 45.800 45.800 45.298 0.502 RESID 5 (G): H 8.030 8.030 8.139 -0.109 RESID 6 (L): N 120.820 120.820 120.030 0.790 RESID 6 (L): HA 4.050 4.050 4.507 -0.457 RESID 6 (L): CA 55.990 55.990 57.125 -1.135 RESID 6 (L): CB 40.800 40.800 41.043 -0.243 RESID 6 (L): H 8.030 8.030 8.308 -0.278 RESID 7 (S): N 115.540 115.540 117.109 -1.569 RESID 7 (S): HA 4.100 4.100 4.180 -0.080 RESID 7 (S): CA 60.580 60.580 62.190 -1.610 RESID 7 (S): CB 62.060 62.060 62.480 -0.420 RESID 7 (S): H 8.360 8.360 8.466 -0.106 RESID 8 (R): N 120.690 120.690 121.889 -1.199 RESID 8 (R): HA 4.160 4.160 4.071 0.089 RESID 8 (R): CA 57.350 57.350 59.052 -1.702 RESID 8 (R): CB 29.230 29.230 30.119 -0.889 RESID 8 (R): H 7.830 7.830 7.616 0.214 RESID 9 (V): N 119.330 119.330 121.234 -1.904 RESID 9 (V): HA 4.170 4.170 3.554 0.616 RESID 9 (V): CA 64.720 64.720 67.398 -2.678 RESID 9 (V): CB 30.900 30.900 31.672 -0.772 RESID 9 (V): H 7.620 7.620 7.640 -0.020 RESID 10 (D): N 119.520 119.520 120.119 -0.599 RESID 10 (D): CA 54.960 54.960 58.017 -3.057 RESID 10 (D): CB 37.800 37.800 40.546 -2.746 RESID 10 (D): H 8.180 8.180 8.444 -0.264 RESID 11 (D): N 121.550 121.550 120.946 0.604 RESID 11 (D): CA 54.440 54.440 57.786 -3.346 RESID 11 (D): CB 37.840 37.840 40.512 -2.672 RESID 11 (D): H 7.950 7.950 8.128 -0.178 RESID 12 (A): N 120.220 120.220 122.168 -1.948 RESID 12 (A): CA 54.370 54.370 55.124 -0.755 RESID 12 (A): CB 24.730 24.730 18.557 6.173 RESID 12 (A): H 8.090 8.090 8.172 -0.082 RESID 13 (V): N 116.910 116.910 119.049 -2.139 RESID 13 (V): HA 4.140 4.140 3.623 0.517 RESID 13 (V): CA 64.900 64.900 67.044 -2.144 RESID 13 (V): CB 31.000 31.000 31.548 -0.548 RESID 13 (V): H 7.980 7.980 7.980 -0.000 RESID 14 (A): N 122.200 122.200 122.542 -0.342 RESID 14 (A): HA 4.020 4.020 4.125 -0.105 RESID 14 (A): CA 53.800 53.800 55.100 -1.300 RESID 14 (A): CB 17.790 17.790 18.608 -0.818 RESID 14 (A): H 8.030 8.030 8.147 -0.117 RESID 15 (A): N 118.600 118.600 118.499 0.101 RESID 15 (A): CA 53.230 53.230 54.387 -1.157 RESID 15 (A): CB 18.010 18.010 18.667 -0.657 RESID 15 (A): H 7.530 7.530 8.118 -0.588 RESID 16 (K): N 115.820 115.820 117.777 -1.957 RESID 16 (K): HA 4.080 4.080 4.241 -0.161 RESID 16 (K): CA 55.670 55.670 57.338 -1.668 RESID 16 (K): CB 32.640 32.640 33.604 -0.964 RESID 16 (K): H 7.490 7.490 7.753 -0.263 RESID 17 (H): N 116.790 116.790 118.928 -2.138 RESID 17 (H): HA 4.100 4.100 4.916 -0.816 RESID 17 (H): CA 52.820 52.820 53.105 -0.285 RESID 17 (H): CB 28.400 28.400 30.631 -2.231 RESID 17 (H): H 8.130 8.130 8.116 0.014 RESID 18 (P): CA 63.800 63.800 63.200 0.600 RESID 18 (P): CB 30.800 30.800 31.774 -0.974 RESID 19 (G): N 110.260 110.260 110.557 -0.297 RESID 19 (G): CA 45.490 45.490 46.371 -0.881 RESID 19 (G): H 8.730 8.730 8.141 0.589 RESID 20 (L): N 122.650 122.650 124.058 -1.408 RESID 20 (L): HA 4.090 4.090 4.321 -0.231 RESID 20 (L): CA 57.060 57.060 56.972 0.088 RESID 20 (L): H 7.980 7.980 8.260 -0.280 RESID 21 (G): N 107.000 107.000 106.496 0.504 RESID 21 (G): CA 46.710 46.710 46.976 -0.266 RESID 21 (G): H 8.570 8.570 8.754 -0.184 RESID 22 (E): N 121.610 121.610 121.532 0.078 RESID 22 (E): HA 3.990 3.990 3.996 -0.006 RESID 22 (E): CA 58.280 58.280 59.689 -1.409 RESID 22 (E): CB 28.010 28.010 29.579 -1.569 RESID 22 (E): H 8.100 8.100 8.265 -0.165 RESID 23 (Y): N 120.870 120.870 120.595 0.275 RESID 23 (Y): CA 60.380 60.380 61.634 -1.254 RESID 23 (Y): CB 37.750 37.750 38.319 -0.570 RESID 23 (Y): H 7.910 7.910 7.513 0.397 RESID 24 (A): N 121.420 121.420 121.307 0.113 RESID 24 (A): HA 4.140 4.140 3.840 0.300 RESID 24 (A): CA 54.260 54.260 55.073 -0.813 RESID 24 (A): H 8.410 8.410 8.442 -0.032 RESID 25 (A): N 120.220 120.220 121.814 -1.594 RESID 25 (A): CA 54.370 54.370 54.774 -0.404 RESID 25 (A): H 8.090 8.090 8.202 -0.112 RESID 26 (C): N 116.760 116.760 117.584 -0.824 RESID 26 (C): CA 61.180 61.180 63.307 -2.127 RESID 26 (C): CB 26.390 26.390 27.331 -0.941 RESID 26 (C): H 7.950 7.950 8.487 -0.537 RESID 27 (Q): N 118.690 118.690 120.655 -1.965 RESID 27 (Q): CA 55.970 55.970 59.205 -3.235 RESID 27 (Q): H 8.060 8.060 8.138 -0.078 RESID 28 (S): N 115.490 115.490 115.161 0.329 RESID 28 (S): HA 3.990 3.990 4.171 -0.181 RESID 28 (S): CA 61.110 61.110 61.494 -0.384 RESID 28 (S): H 7.980 7.980 8.355 -0.375 RESID 29 (H): N 120.880 120.880 122.754 -1.874 RESID 29 (H): CA 58.190 58.190 59.590 -1.400 RESID 29 (H): CB 27.460 27.460 30.224 -2.764 RESID 29 (H): H 8.180 8.180 8.364 -0.184 RESID 30 (A): N 122.920 122.920 122.453 0.467 RESID 30 (A): CA 54.560 54.560 55.090 -0.530 RESID 30 (A): CB 17.490 17.490 18.180 -0.690 RESID 30 (A): H 8.040 8.040 7.961 0.079 RESID 31 (F): N 119.340 119.340 119.887 -0.547 RESID 31 (F): CA 60.370 60.370 61.366 -0.996 RESID 31 (F): CB 38.520 38.520 39.328 -0.807 RESID 31 (F): H 8.230 8.230 8.343 -0.113 RESID 32 (M): N 118.110 118.110 119.548 -1.438 RESID 32 (M): HA 4.050 4.050 3.904 0.146 RESID 32 (M): CA 58.280 58.280 59.143 -0.863 RESID 32 (M): CB 31.090 31.090 32.534 -1.444 RESID 32 (M): H 8.120 8.120 8.493 -0.373 RESID 33 (K): N 119.040 119.040 120.181 -1.141 RESID 33 (K): HA 3.930 3.930 3.928 0.002 RESID 33 (K): CA 59.040 59.040 59.718 -0.678 RESID 33 (K): CB 30.990 30.990 32.256 -1.266 RESID 33 (K): H 7.970 7.970 8.246 -0.276 RESID 34 (G): N 108.840 108.840 106.888 1.952 RESID 34 (G): CA 46.610 46.610 47.196 -0.585 RESID 34 (G): H 8.030 8.030 8.114 -0.084 RESID 35 (V): N 122.910 122.910 122.309 0.601 RESID 35 (V): HA 4.220 4.220 3.537 0.683 RESID 35 (V): CA 66.310 66.310 66.720 -0.410 RESID 35 (V): CB 30.560 30.560 31.517 -0.957 RESID 35 (V): H 8.090 8.090 7.891 0.199 RESID 36 (F): N 120.020 120.020 120.225 -0.205 RESID 36 (F): CA 61.350 61.350 61.985 -0.635 RESID 36 (F): CB 38.090 38.090 39.288 -1.198 RESID 36 (F): H 8.350 8.350 8.309 0.041 RESID 37 (T): N 116.980 116.980 114.026 2.954 RESID 37 (T): HA 4.050 4.050 3.848 0.202 RESID 37 (T): CA 66.000 66.000 65.635 0.365 RESID 37 (T): CB 68.270 68.270 68.805 -0.535 RESID 37 (T): H 8.520 8.520 8.207 0.313 RESID 38 (F): N 123.090 123.090 121.011 2.079 RESID 38 (F): HA 4.360 4.360 4.209 0.151 RESID 38 (F): CA 61.140 61.140 61.050 0.090 RESID 38 (F): CB 41.200 41.200 39.558 1.642 RESID 38 (F): H 8.010 8.010 7.944 0.066 RESID 39 (V): N 117.280 117.280 120.332 -3.052 RESID 39 (V): HA 4.210 4.210 3.678 0.532 RESID 39 (V): CA 66.000 66.000 66.151 -0.151 RESID 39 (V): CB 30.860 30.860 31.959 -1.099 RESID 39 (V): H 8.530 8.530 8.661 -0.131 RESID 40 (T): N 109.470 109.470 113.201 -3.731 RESID 40 (T): HA 4.060 4.060 4.065 -0.005 RESID 40 (T): CA 63.390 63.390 62.912 0.478 RESID 40 (T): CB 68.650 68.650 67.637 1.013 RESID 40 (T): H 7.700 7.700 7.709 -0.009 RESID 41 (G): N 110.770 110.770 109.038 1.732 RESID 41 (G): CA 45.580 45.580 45.363 0.217 RESID 41 (G): H 7.700 7.700 7.846 -0.146 RESID 42 (T): N 114.520 114.520 116.361 -1.841 RESID 42 (T): CA 63.300 63.300 60.831 2.469 RESID 42 (T): CB 69.490 69.490 68.509 0.981 RESID 42 (T): H 7.720 7.720 7.194 0.526 RESID 43 (G): N 109.540 109.540 110.087 -0.547 RESID 43 (G): CA 46.250 46.250 46.637 -0.387 RESID 43 (G): H 8.110 8.110 7.947 0.163 RESID 44 (M): N 120.240 120.240 121.053 -0.813 RESID 44 (M): HA 4.100 4.100 3.991 0.109 RESID 44 (M): CA 57.700 57.700 59.037 -1.337 RESID 44 (M): CB 32.030 32.030 32.227 -0.198 RESID 44 (M): H 7.730 7.730 7.837 -0.107 RESID 45 (A): N 121.560 121.560 121.345 0.215 RESID 45 (A): CA 54.440 54.440 55.103 -0.663 RESID 45 (A): CB 17.400 17.400 18.023 -0.624 RESID 45 (A): H 7.950 7.950 7.809 0.141 RESID 46 (F): N 118.260 118.260 119.027 -0.767 RESID 46 (F): HA 3.930 3.930 4.283 -0.353 RESID 46 (F): CA 59.820 59.820 59.569 0.251 RESID 46 (F): CB 38.260 38.260 38.443 -0.183 RESID 46 (F): H 7.860 7.860 8.137 -0.277 RESID 47 (G): N 107.300 107.300 108.665 -1.365 RESID 47 (G): CA 46.560 46.560 47.225 -0.665 RESID 47 (G): H 8.200 8.200 8.576 -0.376 RESID 48 (L): N 121.920 121.920 122.991 -1.071 RESID 48 (L): HA 4.040 4.040 4.102 -0.062 RESID 48 (L): CA 57.580 57.580 57.900 -0.320 RESID 48 (L): CB 40.790 40.790 41.817 -1.027 RESID 48 (L): H 8.180 8.180 8.261 -0.081 RESID 49 (Q): N 118.270 118.270 118.176 0.094 RESID 49 (Q): HA 3.830 3.830 3.947 -0.117 RESID 49 (Q): CA 58.880 58.880 59.196 -0.316 RESID 49 (Q): CB 27.240 27.240 28.529 -1.289 RESID 49 (Q): H 8.080 8.080 8.177 -0.097 RESID 50 (M): N 117.630 117.630 119.903 -2.273 RESID 50 (M): HA 4.010 4.010 4.110 -0.100 RESID 50 (M): CA 57.730 57.730 58.972 -1.242 RESID 50 (M): CB 27.160 27.160 32.593 -5.433 RESID 50 (M): H 7.880 7.880 8.074 -0.194 RESID 51 (F): N 119.550 119.550 120.155 -0.605 RESID 51 (F): CA 60.850 60.850 61.741 -0.891 RESID 51 (F): CB 38.720 38.720 39.327 -0.607 RESID 51 (F): H 7.890 7.890 8.301 -0.411 RESID 52 (I): N 117.950 117.950 118.918 -0.968 RESID 52 (I): HA 4.050 4.050 4.010 0.040 RESID 52 (I): CA 63.560 63.560 63.809 -0.249 RESID 52 (I): CB 36.810 36.810 37.677 -0.867 RESID 52 (I): H 8.110 8.110 8.378 -0.268 RESID 53 (Q): N 117.360 117.360 119.323 -1.963 RESID 53 (Q): CA 57.200 57.200 58.259 -1.059 RESID 53 (Q): CB 27.870 27.870 28.343 -0.472 RESID 53 (Q): H 7.930 7.930 8.142 -0.212 RESID 54 (R): N 116.840 116.840 118.611 -1.771 RESID 54 (R): HA 3.950 3.950 4.137 -0.187 RESID 54 (R): CA 56.480 56.480 57.352 -0.872 RESID 54 (R): CB 28.970 28.970 30.060 -1.090 RESID 54 (R): H 7.540 7.540 7.856 -0.316 RESID 55 (K): N 117.900 117.900 117.643 0.257 RESID 55 (K): HA 4.080 4.080 4.199 -0.119 RESID 55 (K): CA 55.030 55.030 57.021 -1.991 RESID 55 (K): CB 32.010 32.010 32.181 -0.171 RESID 55 (K): H 7.660 7.660 7.446 0.214 RESID 56 (F): N 121.060 121.060 122.204 -1.144 RESID 56 (F): CA 55.190 55.190 55.022 0.168 RESID 56 (F): CB 38.970 38.970 40.094 -1.124 RESID 56 (F): H 8.080 8.080 7.802 0.278 RESID 57 (P): CA 62.390 62.390 63.594 -1.204 RESID 57 (P): CB 30.580 30.580 31.813 -1.233 RESID 58 (Y): N 120.240 120.240 120.919 -0.679 RESID 58 (Y): CA 55.770 55.770 55.345 0.425 RESID 58 (Y): CB 40.220 40.220 39.503 0.717 RESID 58 (Y): H 7.700 7.700 7.937 -0.237 RESID 59 (P): CA 62.130 62.130 63.727 -1.597 RESID 59 (P): CB 33.340 33.340 32.188 1.152 RESID 60 (L): N 122.210 122.210 120.368 1.842 RESID 60 (L): CA 54.250 54.250 54.608 -0.358 RESID 60 (L): CB 41.470 41.470 42.530 -1.060 RESID 60 (L): H 7.880 7.880 7.753 0.127 RESID 61 (Q): N 122.470 122.470 120.190 2.280 RESID 61 (Q): CA 54.170 54.170 55.456 -1.286 RESID 61 (Q): H 7.970 7.970 8.220 -0.250 RESID 62 (W): N 124.590 124.590 127.794 -3.204 RESID 62 (W): CA 59.830 59.830 61.894 -2.064 RESID 62 (W): CB 28.800 28.800 29.192 -0.392 RESID 62 (W): H 8.240 8.240 8.489 -0.249 RESID 63 (S): N 113.320 113.320 113.278 0.042 RESID 63 (S): CA 61.100 61.100 61.253 -0.153 RESID 63 (S): H 8.410 8.410 8.353 0.057 RESID 64 (L): N 123.230 123.230 122.862 0.368 RESID 64 (L): CA 56.880 56.880 57.388 -0.508 RESID 64 (L): CB 40.830 40.830 42.026 -1.196 RESID 64 (L): H 7.230 7.230 7.147 0.083 RESID 65 (L): N 119.400 119.400 120.257 -0.857 RESID 65 (L): HA 3.890 3.890 4.034 -0.144 RESID 65 (L): CA 57.580 57.580 58.570 -0.990 RESID 65 (L): CB 40.710 40.710 42.040 -1.330 RESID 65 (L): H 7.510 7.510 8.731 -1.221 RESID 66 (V): N 116.950 116.950 119.224 -2.274 RESID 66 (V): HA 3.960 3.960 3.614 0.346 RESID 66 (V): CA 66.260 66.260 65.529 0.730 RESID 66 (V): CB 30.570 30.570 31.325 -0.755 RESID 66 (V): H 7.950 7.950 8.108 -0.158 RESID 67 (A): N 120.650 120.650 122.280 -1.630 RESID 67 (A): HA 4.000 4.000 4.182 -0.182 RESID 67 (A): CA 54.780 54.780 55.219 -0.439 RESID 67 (A): CB 17.440 17.440 18.416 -0.976 RESID 67 (A): H 7.450 7.450 8.049 -0.599 RESID 68 (V): N 118.440 118.440 118.258 0.182 RESID 68 (V): HA 3.750 3.750 3.633 0.117 RESID 68 (V): CA 65.250 65.250 66.960 -1.710 RESID 68 (V): CB 30.850 30.850 32.001 -1.151 RESID 68 (V): H 7.960 7.960 7.845 0.115 RESID 69 (V): N 120.800 120.800 120.511 0.289 RESID 69 (V): HA 4.220 4.220 3.621 0.599 RESID 69 (V): CA 66.020 66.020 67.611 -1.591 RESID 69 (V): CB 30.850 30.850 31.571 -0.721 RESID 69 (V): H 8.080 8.080 8.550 -0.470 RESID 70 (A): N 121.740 121.740 120.722 1.018 RESID 70 (A): HA 3.920 3.920 4.211 -0.291 RESID 70 (A): CA 54.920 54.920 55.399 -0.479 RESID 70 (A): CB 17.620 17.620 17.999 -0.379 RESID 70 (A): H 8.660 8.660 8.528 0.132 RESID 71 (G): N 103.450 103.450 106.991 -3.541 RESID 71 (G): CA 46.300 46.300 46.981 -0.681 RESID 71 (G): H 8.010 8.010 8.077 -0.067 RESID 72 (S): N 118.160 118.160 118.143 0.017 RESID 72 (S): CA 61.260 61.260 61.435 -0.175 RESID 72 (S): CB 62.870 62.870 63.112 -0.242 RESID 72 (S): H 7.870 7.870 8.083 -0.213 RESID 73 (V): N 121.340 121.340 122.202 -0.862 RESID 73 (V): CA 65.750 65.750 67.405 -1.655 RESID 73 (V): CB 30.740 30.740 31.934 -1.194 RESID 73 (V): H 8.050 8.050 8.263 -0.213 RESID 74 (V): N 118.680 118.680 118.794 -0.114 RESID 74 (V): CA 65.770 65.770 66.947 -1.177 RESID 74 (V): CB 30.740 30.740 30.761 -0.021 RESID 74 (V): H 7.880 7.880 8.552 -0.672 RESID 75 (S): N 114.750 114.750 116.427 -1.677 RESID 75 (S): HA 4.100 4.100 4.132 -0.032 RESID 75 (S): CA 60.870 60.870 61.881 -1.011 RESID 75 (S): CB 62.340 62.340 62.981 -0.641 RESID 75 (S): H 7.870 7.870 8.009 -0.139 RESID 76 (Y): N 121.110 121.110 121.827 -0.717 RESID 76 (Y): CA 60.050 60.050 61.770 -1.720 RESID 76 (Y): CB 37.980 37.980 38.384 -0.404 RESID 76 (Y): H 7.860 7.860 8.320 -0.460 RESID 77 (G): N 107.300 107.300 107.256 0.044 RESID 77 (G): CA 46.560 46.560 47.164 -0.604 RESID 77 (G): H 8.200 8.200 8.460 -0.260 RESID 78 (V): N 119.470 119.470 121.420 -1.950 RESID 78 (V): HA 4.170 4.170 3.732 0.438 RESID 78 (V): CA 64.650 64.650 66.124 -1.474 RESID 78 (V): H 8.140 8.140 8.814 -0.674 RESID 79 (T): N 112.100 112.100 116.070 -3.970 RESID 79 (T): CA 63.460 63.460 66.889 -3.429 RESID 79 (T): CB 68.650 68.650 68.581 0.069 RESID 79 (T): H 7.640 7.640 8.076 -0.436 RESID 80 (R): N 120.770 120.770 122.067 -1.297 RESID 80 (R): HA 4.160 4.160 4.225 -0.065 RESID 80 (R): CA 56.790 56.790 59.457 -2.667 RESID 80 (R): CB 29.430 29.430 30.078 -0.648 RESID 80 (R): H 7.680 7.680 8.130 -0.450 RESID 81 (V): N 118.370 118.370 120.548 -2.178 RESID 81 (V): HA 3.920 3.920 3.903 0.017 RESID 81 (V): CA 63.340 63.340 66.100 -2.760 RESID 81 (V): CB 31.260 31.260 31.774 -0.514 RESID 81 (V): H 7.730 7.730 8.360 -0.630 RESID 82 (E): N 120.620 120.620 120.178 0.442 RESID 82 (E): CA 56.320 56.320 59.765 -3.445 RESID 82 (E): CB 27.930 27.930 29.277 -1.347 RESID 82 (E): H 7.920 7.920 8.770 -0.850 RESID 83 (S): N 116.240 116.240 116.060 0.180 RESID 83 (S): CA 59.250 59.250 61.608 -2.358 RESID 83 (S): CB 63.160 63.160 62.906 0.254 RESID 83 (S): H 7.960 7.960 8.301 -0.341 RESID 84 (E): N 123.280 123.280 122.147 1.133 RESID 84 (E): HA 4.080 4.080 4.060 0.020 RESID 84 (E): CA 57.860 57.860 59.626 -1.766 RESID 84 (E): CB 28.190 28.190 29.673 -1.483 RESID 84 (E): H 8.470 8.470 8.088 0.382 RESID 85 (K): N 118.650 118.650 119.484 -0.834 RESID 85 (K): HA 4.100 4.100 4.170 -0.070 RESID 85 (K): CA 57.780 57.780 59.370 -1.591 RESID 85 (K): CB 31.380 31.380 32.684 -1.304 RESID 85 (K): H 7.940 7.940 8.179 -0.239 RESID 86 (C): N 117.070 117.070 118.348 -1.278 RESID 86 (C): CA 60.910 60.910 62.397 -1.487 RESID 86 (C): CB 26.740 26.740 26.497 0.243 RESID 86 (C): H 7.840 7.840 8.469 -0.629 RESID 87 (N): N 119.370 119.370 119.904 -0.534 RESID 87 (N): HA 4.130 4.130 4.531 -0.401 RESID 87 (N): CA 55.750 55.750 56.280 -0.530 RESID 87 (N): CB 38.050 38.050 38.310 -0.260 RESID 87 (N): H 8.110 8.110 8.354 -0.244 RESID 88 (N): N 117.570 117.570 119.384 -1.814 RESID 88 (N): HA 4.280 4.280 4.393 -0.113 RESID 88 (N): CA 55.190 55.190 56.134 -0.944 RESID 88 (N): CB 37.400 37.400 38.428 -1.028 RESID 88 (N): H 8.280 8.280 8.246 0.034 RESID 89 (L): N 121.940 121.940 121.631 0.309 RESID 89 (L): HA 4.070 4.070 4.482 -0.412 RESID 89 (L): CA 57.580 57.580 59.024 -1.444 RESID 89 (L): CB 40.490 40.490 42.055 -1.565 RESID 89 (L): H 7.790 7.790 8.695 -0.905 RESID 90 (W): N 119.220 119.220 121.758 -2.538 RESID 90 (W): CA 59.120 59.120 61.313 -2.193 RESID 90 (W): CB 28.800 28.800 29.270 -0.470 RESID 90 (W): H 7.850 7.850 8.332 -0.483 RESID 91 (L): N 117.870 117.870 120.702 -2.832 RESID 91 (L): CA 57.300 57.300 58.147 -0.847 RESID 91 (L): CB 40.610 40.610 41.748 -1.138 RESID 91 (L): H 7.920 7.920 8.303 -0.383 RESID 92 (F): N 121.280 121.280 118.504 2.776 RESID 92 (F): CA 60.390 60.390 62.157 -1.767 RESID 92 (F): CB 37.980 37.980 38.492 -0.512 RESID 92 (F): H 7.860 7.860 7.987 -0.127 RESID 93 (L): N 119.860 119.860 119.244 0.616 RESID 93 (L): CA 56.860 56.860 58.005 -1.145 RESID 93 (L): CB 40.550 40.550 41.971 -1.421 RESID 93 (L): H 7.980 7.980 8.724 -0.744 RESID 94 (E): N 114.660 114.660 117.589 -2.929 RESID 94 (E): HA 3.810 3.810 4.095 -0.285 RESID 94 (E): CA 57.210 57.210 58.791 -1.581 RESID 94 (E): CB 28.470 28.470 29.672 -1.202 RESID 94 (E): H 7.890 7.890 7.938 -0.048 RESID 95 (T): N 108.260 108.260 111.912 -3.652 RESID 95 (T): CA 62.150 62.150 63.279 -1.129 RESID 95 (T): CB 70.810 70.810 70.079 0.731 RESID 95 (T): H 7.690 7.690 7.400 0.290 RESID 96 (G): N 112.220 112.220 110.533 1.687 RESID 96 (G): CA 45.410 45.410 44.789 0.621 RESID 96 (G): H 8.240 8.240 7.748 0.492 RESID 97 (Q): N 117.950 117.950 119.379 -1.429 RESID 97 (Q): HA 4.200 4.200 4.114 0.086 RESID 97 (Q): CA 54.430 54.430 56.818 -2.388 RESID 97 (Q): CB 29.910 29.910 29.794 0.116 RESID 97 (Q): H 7.640 7.640 8.232 -0.592 RESID 98 (L): N 123.810 123.810 121.768 2.042 RESID 98 (L): HA 4.360 4.360 4.287 0.073 RESID 98 (L): CA 52.650 52.650 54.862 -2.212 RESID 98 (L): CB 40.460 40.460 41.359 -0.899 RESID 98 (L): H 8.270 8.270 8.553 -0.283 RESID 99 (P): CA 63.180 63.180 62.621 0.559 RESID 99 (P): CB 30.840 30.840 32.597 -1.757 RESID 100 (K): N 120.630 120.630 118.969 1.661 RESID 100 (K): CA 55.730 55.730 56.000 -0.270 RESID 100 (K): CB 32.280 32.280 32.785 -0.505 RESID 100 (K): H 8.090 8.090 8.419 -0.329 RESID 101 (D): N 120.920 120.920 121.484 -0.564 RESID 101 (D): HA 4.190 4.190 4.603 -0.413 RESID 101 (D): CA 54.000 54.000 55.185 -1.185 RESID 101 (D): CB 40.330 40.330 41.370 -1.040 RESID 101 (D): H 8.190 8.190 8.173 0.017 RESID 102 (R): N 122.210 122.210 119.594 2.616 RESID 102 (R): CA 55.590 55.590 55.558 0.032 RESID 102 (R): CB 29.630 29.630 32.236 -2.606 RESID 102 (R): H 8.130 8.130 8.403 -0.273 RESID 103 (S): N 117.230 117.230 116.651 0.579 RESID 103 (S): HA 4.280 4.280 4.905 -0.625 RESID 103 (S): CA 58.470 58.470 57.860 0.610 RESID 103 (S): CB 63.080 63.080 64.057 -0.977 RESID 103 (S): H 8.290 8.290 8.573 -0.283 RESID 104 (T): N 115.430 115.430 115.882 -0.452 RESID 104 (T): CA 61.570 61.570 62.795 -1.225 RESID 104 (T): CB 69.030 69.030 69.599 -0.569 RESID 104 (T): H 8.020 8.020 8.519 -0.499 RESID 105 (D): N 122.780 122.780 120.232 2.548 RESID 105 (D): CA 54.210 54.210 55.875 -1.665 RESID 105 (D): CB 40.380 40.380 40.307 0.073 RESID 105 (D): H 8.120 8.120 8.569 -0.449 RESID 106 (Q): N 120.960 120.960 117.789 3.171 RESID 106 (Q): CA 55.420 55.420 56.921 -1.501 RESID 106 (Q): CB 28.310 28.310 29.255 -0.945 RESID 106 (Q): H 8.140 8.140 8.150 -0.010 RESID 107 (R): N 123.010 123.010 122.254 0.756 RESID 107 (R): HA 4.210 4.210 4.620 -0.410 RESID 107 (R): CA 55.560 55.560 55.872 -0.312 RESID 107 (R): CB 29.920 29.920 32.050 -2.130 RESID 107 (R): H 8.180 8.180 8.602 -0.422 N HA C CA CB H RESID 3 (N): -2.530 -0.742 ----- -1.159 -1.151 -0.683 RESID 4 (L): 7.559 -0.532 ----- -0.203 -2.886 0.600 RESID 5 (G): -5.134 ----- ----- 0.502 ----- -0.109 RESID 6 (L): 0.790 -0.457 ----- -1.135 -0.243 -0.278 RESID 7 (S): -1.569 -0.080 ----- -1.610 -0.420 -0.106 RESID 8 (R): -1.199 0.089 ----- -1.702 -0.889 0.214 RESID 9 (V): -1.904 0.616 ----- -2.678 -0.772 -0.020 RESID 10 (D): -0.599 ----- ----- -3.057 -2.746 -0.264 RESID 11 (D): 0.604 ----- ----- -3.346 -2.672 -0.178 RESID 12 (A): -1.948 ----- ----- -0.755 6.173 -0.082 RESID 13 (V): -2.139 0.517 ----- -2.144 -0.548 -0.000 RESID 14 (A): -0.342 -0.105 ----- -1.300 -0.818 -0.117 RESID 15 (A): 0.101 ----- ----- -1.157 -0.657 -0.588 RESID 16 (K): -1.957 -0.161 ----- -1.668 -0.964 -0.263 RESID 17 (H): -2.138 -0.816 ----- -0.285 -2.231 0.014 RESID 18 (P): ----- ----- ----- 0.600 -0.974 ----- RESID 19 (G): -0.297 ----- ----- -0.881 ----- 0.589 RESID 20 (L): -1.408 -0.231 ----- 0.088 ----- -0.280 RESID 21 (G): 0.504 ----- ----- -0.266 ----- -0.184 RESID 22 (E): 0.078 -0.006 ----- -1.409 -1.569 -0.165 RESID 23 (Y): 0.275 ----- ----- -1.254 -0.570 0.397 RESID 24 (A): 0.113 0.300 ----- -0.813 ----- -0.032 RESID 25 (A): -1.594 ----- ----- -0.404 ----- -0.112 RESID 26 (C): -0.824 ----- ----- -2.127 -0.941 -0.537 RESID 27 (Q): -1.965 ----- ----- -3.235 ----- -0.078 RESID 28 (S): 0.329 -0.181 ----- -0.384 ----- -0.375 RESID 29 (H): -1.874 ----- ----- -1.400 -2.764 -0.184 RESID 30 (A): 0.467 ----- ----- -0.530 -0.690 0.079 RESID 31 (F): -0.547 ----- ----- -0.996 -0.807 -0.113 RESID 32 (M): -1.438 0.146 ----- -0.863 -1.444 -0.373 RESID 33 (K): -1.141 0.002 ----- -0.678 -1.266 -0.276 RESID 34 (G): 1.952 ----- ----- -0.585 ----- -0.084 RESID 35 (V): 0.601 0.683 ----- -0.410 -0.957 0.199 RESID 36 (F): -0.205 ----- ----- -0.635 -1.198 0.041 RESID 37 (T): 2.954 0.202 ----- 0.365 -0.535 0.313 RESID 38 (F): 2.079 0.151 ----- 0.090 1.642 0.066 RESID 39 (V): -3.052 0.532 ----- -0.151 -1.099 -0.131 RESID 40 (T): -3.731 -0.005 ----- 0.478 1.013 -0.009 RESID 41 (G): 1.732 ----- ----- 0.217 ----- -0.146 RESID 42 (T): -1.841 ----- ----- 2.469 0.981 0.526 RESID 43 (G): -0.547 ----- ----- -0.387 ----- 0.163 RESID 44 (M): -0.813 0.109 ----- -1.337 -0.198 -0.107 RESID 45 (A): 0.215 ----- ----- -0.663 -0.624 0.141 RESID 46 (F): -0.767 -0.353 ----- 0.251 -0.183 -0.277 RESID 47 (G): -1.365 ----- ----- -0.665 ----- -0.376 RESID 48 (L): -1.071 -0.062 ----- -0.320 -1.027 -0.081 RESID 49 (Q): 0.094 -0.117 ----- -0.316 -1.289 -0.097 RESID 50 (M): -2.273 -0.100 ----- -1.242 -5.433 -0.194 RESID 51 (F): -0.605 ----- ----- -0.891 -0.607 -0.411 RESID 52 (I): -0.968 0.040 ----- -0.249 -0.867 -0.268 RESID 53 (Q): -1.963 ----- ----- -1.059 -0.472 -0.212 RESID 54 (R): -1.771 -0.187 ----- -0.872 -1.090 -0.316 RESID 55 (K): 0.257 -0.119 ----- -1.991 -0.171 0.214 RESID 56 (F): -1.144 ----- ----- 0.168 -1.124 0.278 RESID 57 (P): ----- ----- ----- -1.204 -1.233 ----- RESID 58 (Y): -0.679 ----- ----- 0.425 0.717 -0.237 RESID 59 (P): ----- ----- ----- -1.597 1.152 ----- RESID 60 (L): 1.842 ----- ----- -0.358 -1.060 0.127 RESID 61 (Q): 2.280 ----- ----- -1.286 ----- -0.250 RESID 62 (W): -3.204 ----- ----- -2.064 -0.392 -0.249 RESID 63 (S): 0.042 ----- ----- -0.153 ----- 0.057 RESID 64 (L): 0.368 ----- ----- -0.508 -1.196 0.083 RESID 65 (L): -0.857 -0.144 ----- -0.990 -1.330 -1.221 RESID 66 (V): -2.274 0.346 ----- 0.730 -0.755 -0.158 RESID 67 (A): -1.630 -0.182 ----- -0.439 -0.976 -0.599 RESID 68 (V): 0.182 0.117 ----- -1.710 -1.151 0.115 RESID 69 (V): 0.289 0.599 ----- -1.591 -0.721 -0.470 RESID 70 (A): 1.018 -0.291 ----- -0.479 -0.379 0.132 RESID 71 (G): -3.541 ----- ----- -0.681 ----- -0.067 RESID 72 (S): 0.017 ----- ----- -0.175 -0.242 -0.213 RESID 73 (V): -0.862 ----- ----- -1.655 -1.194 -0.213 RESID 74 (V): -0.114 ----- ----- -1.177 -0.021 -0.672 RESID 75 (S): -1.677 -0.032 ----- -1.011 -0.641 -0.139 RESID 76 (Y): -0.717 ----- ----- -1.720 -0.404 -0.460 RESID 77 (G): 0.044 ----- ----- -0.604 ----- -0.260 RESID 78 (V): -1.950 0.438 ----- -1.474 ----- -0.674 RESID 79 (T): -3.970 ----- ----- -3.429 0.069 -0.436 RESID 80 (R): -1.297 -0.065 ----- -2.667 -0.648 -0.450 RESID 81 (V): -2.178 0.017 ----- -2.760 -0.514 -0.630 RESID 82 (E): 0.442 ----- ----- -3.445 -1.347 -0.850 RESID 83 (S): 0.180 ----- ----- -2.358 0.254 -0.341 RESID 84 (E): 1.133 0.020 ----- -1.766 -1.483 0.382 RESID 85 (K): -0.834 -0.070 ----- -1.591 -1.304 -0.239 RESID 86 (C): -1.278 ----- ----- -1.487 0.243 -0.629 RESID 87 (N): -0.534 -0.401 ----- -0.530 -0.260 -0.244 RESID 88 (N): -1.814 -0.113 ----- -0.944 -1.028 0.034 RESID 89 (L): 0.309 -0.412 ----- -1.444 -1.565 -0.905 RESID 90 (W): -2.538 ----- ----- -2.193 -0.470 -0.483 RESID 91 (L): -2.832 ----- ----- -0.847 -1.138 -0.383 RESID 92 (F): 2.776 ----- ----- -1.767 -0.512 -0.127 RESID 93 (L): 0.616 ----- ----- -1.145 -1.421 -0.744 RESID 94 (E): -2.929 -0.285 ----- -1.581 -1.202 -0.048 RESID 95 (T): -3.652 ----- ----- -1.129 0.731 0.290 RESID 96 (G): 1.687 ----- ----- 0.621 ----- 0.492 RESID 97 (Q): -1.429 0.086 ----- -2.388 0.116 -0.592 RESID 98 (L): 2.042 0.073 ----- -2.212 -0.899 -0.283 RESID 99 (P): ----- ----- ----- 0.559 -1.757 ----- RESID 100 (K): 1.661 ----- ----- -0.270 -0.505 -0.329 RESID 101 (D): -0.564 -0.413 ----- -1.185 -1.040 0.017 RESID 102 (R): 2.616 ----- ----- 0.032 -2.606 -0.273 RESID 103 (S): 0.579 -0.625 ----- 0.610 -0.977 -0.283 RESID 104 (T): -0.452 ----- ----- -1.225 -0.569 -0.499 RESID 105 (D): 2.548 ----- ----- -1.665 0.073 -0.449 RESID 106 (Q): 3.171 ----- ----- -1.501 -0.945 -0.010 RESID 107 (R): 0.756 -0.410 ----- -0.312 -2.130 -0.422 DATA CS_STAT_INFO N RMS: 1.882 ppm Count: 102 Average Difference: 0.489 +/- 1.826 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 70 Average Difference: 0.011 +/- 0.299 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: 1.404 ppm Count: 106 Average Difference: 0.983 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 88 Average Difference: 0.781 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 102 Average Difference: 0.181 +/- 0.320 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 123.330 -1.740 RESID 2 (V): CA 61.600 61.600 61.565 0.035 RESID 2 (V): CB 31.900 31.900 33.123 -1.223 RESID 2 (V): H 8.010 8.010 8.422 -0.412 RESID 3 (N): N 122.520 122.520 122.436 0.084 RESID 3 (N): HA 4.020 4.020 4.470 -0.450 RESID 3 (N): CA 52.640 52.640 53.725 -1.085 RESID 3 (N): CB 38.330 38.330 39.458 -1.128 RESID 3 (N): H 8.360 8.360 8.590 -0.230 RESID 4 (L): N 123.830 123.830 123.113 0.717 RESID 4 (L): HA 4.220 4.220 4.511 -0.291 RESID 4 (L): CA 54.620 54.620 55.451 -0.831 RESID 4 (L): CB 41.680 41.680 42.642 -0.962 RESID 4 (L): H 8.220 8.220 8.208 0.012 RESID 5 (G): N 106.810 106.810 105.964 0.846 RESID 5 (G): CA 45.800 45.800 45.138 0.662 RESID 5 (G): H 8.030 8.030 7.879 0.151 RESID 6 (L): N 120.820 120.820 121.582 -0.762 RESID 6 (L): HA 4.050 4.050 4.487 -0.437 RESID 6 (L): CA 55.990 55.990 54.617 1.373 RESID 6 (L): CB 40.800 40.800 41.821 -1.021 RESID 6 (L): H 8.030 8.030 8.151 -0.121 RESID 7 (S): N 115.540 115.540 116.213 -0.673 RESID 7 (S): HA 4.100 4.100 4.233 -0.133 RESID 7 (S): CA 60.580 60.580 61.836 -1.256 RESID 7 (S): CB 62.060 62.060 62.791 -0.731 RESID 7 (S): H 8.360 8.360 8.492 -0.132 RESID 8 (R): N 120.690 120.690 119.839 0.851 RESID 8 (R): HA 4.160 4.160 4.069 0.091 RESID 8 (R): CA 57.350 57.350 59.156 -1.806 RESID 8 (R): CB 29.230 29.230 29.425 -0.195 RESID 8 (R): H 7.830 7.830 7.556 0.274 RESID 9 (V): N 119.330 119.330 119.734 -0.404 RESID 9 (V): HA 4.170 4.170 3.888 0.282 RESID 9 (V): CA 64.720 64.720 65.495 -0.775 RESID 9 (V): CB 30.900 30.900 31.444 -0.544 RESID 9 (V): H 7.620 7.620 7.819 -0.199 RESID 10 (D): N 119.520 119.520 120.832 -1.312 RESID 10 (D): CA 54.960 54.960 57.898 -2.938 RESID 10 (D): CB 37.800 37.800 40.807 -3.007 RESID 10 (D): H 8.180 8.180 8.165 0.015 RESID 11 (D): N 121.550 121.550 119.949 1.601 RESID 11 (D): CA 54.440 54.440 56.507 -2.067 RESID 11 (D): CB 37.840 37.840 40.872 -3.032 RESID 11 (D): H 7.950 7.950 8.193 -0.243 RESID 12 (A): N 120.220 120.220 122.941 -2.721 RESID 12 (A): CA 54.370 54.370 55.125 -0.755 RESID 12 (A): CB 24.730 24.730 18.575 6.155 RESID 12 (A): H 8.090 8.090 7.947 0.143 RESID 13 (V): N 116.910 116.910 118.459 -1.549 RESID 13 (V): HA 4.140 4.140 3.788 0.352 RESID 13 (V): CA 64.900 64.900 64.710 0.190 RESID 13 (V): CB 31.000 31.000 31.308 -0.308 RESID 13 (V): H 7.980 7.980 8.174 -0.194 RESID 14 (A): N 122.200 122.200 122.219 -0.019 RESID 14 (A): HA 4.020 4.020 4.104 -0.084 RESID 14 (A): CA 53.800 53.800 54.897 -1.097 RESID 14 (A): CB 17.790 17.790 18.263 -0.473 RESID 14 (A): H 8.030 8.030 8.000 0.030 RESID 15 (A): N 118.600 118.600 118.779 -0.179 RESID 15 (A): CA 53.230 53.230 53.733 -0.503 RESID 15 (A): CB 18.010 18.010 18.711 -0.701 RESID 15 (A): H 7.530 7.530 7.713 -0.183 RESID 16 (K): N 115.820 115.820 117.825 -2.005 RESID 16 (K): HA 4.080 4.080 4.111 -0.031 RESID 16 (K): CA 55.670 55.670 56.945 -1.275 RESID 16 (K): CB 32.640 32.640 32.731 -0.091 RESID 16 (K): H 7.490 7.490 7.314 0.176 RESID 17 (H): N 116.790 116.790 118.908 -2.118 RESID 17 (H): HA 4.100 4.100 4.842 -0.742 RESID 17 (H): CA 52.820 52.820 53.405 -0.585 RESID 17 (H): CB 28.400 28.400 30.978 -2.578 RESID 17 (H): H 8.130 8.130 7.319 0.811 RESID 18 (P): CA 63.800 63.800 64.023 -0.223 RESID 18 (P): CB 30.800 30.800 32.560 -1.760 RESID 19 (G): N 110.260 110.260 105.716 4.544 RESID 19 (G): CA 45.490 45.490 45.197 0.293 RESID 19 (G): H 8.730 8.730 8.118 0.612 RESID 20 (L): N 122.650 122.650 121.963 0.687 RESID 20 (L): HA 4.090 4.090 4.345 -0.255 RESID 20 (L): CA 57.060 57.060 57.343 -0.283 RESID 20 (L): H 7.980 7.980 8.394 -0.414 RESID 21 (G): N 107.000 107.000 108.937 -1.937 RESID 21 (G): CA 46.710 46.710 46.780 -0.070 RESID 21 (G): H 8.570 8.570 8.282 0.288 RESID 22 (E): N 121.610 121.610 122.588 -0.978 RESID 22 (E): HA 3.990 3.990 3.529 0.461 RESID 22 (E): CA 58.280 58.280 58.938 -0.658 RESID 22 (E): CB 28.010 28.010 29.283 -1.273 RESID 22 (E): H 8.100 8.100 7.648 0.452 RESID 23 (Y): N 120.870 120.870 120.474 0.396 RESID 23 (Y): CA 60.380 60.380 61.460 -1.080 RESID 23 (Y): CB 37.750 37.750 38.449 -0.699 RESID 23 (Y): H 7.910 7.910 7.636 0.274 RESID 24 (A): N 121.420 121.420 121.272 0.148 RESID 24 (A): HA 4.140 4.140 3.770 0.370 RESID 24 (A): CA 54.260 54.260 54.945 -0.685 RESID 24 (A): H 8.410 8.410 8.479 -0.069 RESID 25 (A): N 120.220 120.220 121.284 -1.064 RESID 25 (A): CA 54.370 54.370 54.444 -0.074 RESID 25 (A): H 8.090 8.090 8.128 -0.038 RESID 26 (C): N 116.760 116.760 117.477 -0.717 RESID 26 (C): CA 61.180 61.180 62.450 -1.270 RESID 26 (C): CB 26.390 26.390 26.572 -0.182 RESID 26 (C): H 7.950 7.950 7.876 0.074 RESID 27 (Q): N 118.690 118.690 120.787 -2.097 RESID 27 (Q): CA 55.970 55.970 58.956 -2.986 RESID 27 (Q): H 8.060 8.060 8.208 -0.148 RESID 28 (S): N 115.490 115.490 115.220 0.270 RESID 28 (S): HA 3.990 3.990 4.269 -0.279 RESID 28 (S): CA 61.110 61.110 61.625 -0.515 RESID 28 (S): H 7.980 7.980 8.063 -0.083 RESID 29 (H): N 120.880 120.880 122.982 -2.102 RESID 29 (H): CA 58.190 58.190 60.129 -1.939 RESID 29 (H): CB 27.460 27.460 30.108 -2.648 RESID 29 (H): H 8.180 8.180 8.286 -0.106 RESID 30 (A): N 122.920 122.920 122.303 0.617 RESID 30 (A): CA 54.560 54.560 55.167 -0.607 RESID 30 (A): CB 17.490 17.490 18.065 -0.575 RESID 30 (A): H 8.040 8.040 8.043 -0.003 RESID 31 (F): N 119.340 119.340 118.986 0.354 RESID 31 (F): CA 60.370 60.370 61.599 -1.228 RESID 31 (F): CB 38.520 38.520 39.310 -0.790 RESID 31 (F): H 8.230 8.230 8.344 -0.114 RESID 32 (M): N 118.110 118.110 120.006 -1.896 RESID 32 (M): HA 4.050 4.050 3.952 0.098 RESID 32 (M): CA 58.280 58.280 59.547 -1.267 RESID 32 (M): CB 31.090 31.090 32.143 -1.053 RESID 32 (M): H 8.120 8.120 8.589 -0.469 RESID 33 (K): N 119.040 119.040 119.145 -0.105 RESID 33 (K): HA 3.930 3.930 3.901 0.029 RESID 33 (K): CA 59.040 59.040 59.672 -0.632 RESID 33 (K): CB 30.990 30.990 32.379 -1.389 RESID 33 (K): H 7.970 7.970 8.319 -0.349 RESID 34 (G): N 108.840 108.840 108.100 0.740 RESID 34 (G): CA 46.610 46.610 47.249 -0.639 RESID 34 (G): H 8.030 8.030 8.235 -0.205 RESID 35 (V): N 122.910 122.910 122.201 0.709 RESID 35 (V): HA 4.220 4.220 3.893 0.327 RESID 35 (V): CA 66.310 66.310 65.303 1.007 RESID 35 (V): CB 30.560 30.560 31.501 -0.941 RESID 35 (V): H 8.090 8.090 8.614 -0.524 RESID 36 (F): N 120.020 120.020 119.437 0.583 RESID 36 (F): CA 61.350 61.350 61.447 -0.097 RESID 36 (F): CB 38.090 38.090 38.301 -0.211 RESID 36 (F): H 8.350 8.350 8.454 -0.104 RESID 37 (T): N 116.980 116.980 113.702 3.278 RESID 37 (T): HA 4.050 4.050 3.970 0.080 RESID 37 (T): CA 66.000 66.000 66.125 -0.125 RESID 37 (T): CB 68.270 68.270 68.888 -0.618 RESID 37 (T): H 8.520 8.520 8.387 0.133 RESID 38 (F): N 123.090 123.090 121.856 1.234 RESID 38 (F): HA 4.360 4.360 4.313 0.047 RESID 38 (F): CA 61.140 61.140 61.598 -0.458 RESID 38 (F): CB 41.200 41.200 39.536 1.664 RESID 38 (F): H 8.010 8.010 8.137 -0.127 RESID 39 (V): N 117.280 117.280 119.988 -2.708 RESID 39 (V): HA 4.210 4.210 3.786 0.424 RESID 39 (V): CA 66.000 66.000 66.130 -0.130 RESID 39 (V): CB 30.860 30.860 31.836 -0.976 RESID 39 (V): H 8.530 8.530 8.803 -0.273 RESID 40 (T): N 109.470 109.470 115.963 -6.493 RESID 40 (T): HA 4.060 4.060 4.146 -0.086 RESID 40 (T): CA 63.390 63.390 65.998 -2.608 RESID 40 (T): CB 68.650 68.650 68.375 0.275 RESID 40 (T): H 7.700 7.700 8.117 -0.417 RESID 41 (G): N 110.770 110.770 107.119 3.651 RESID 41 (G): CA 45.580 45.580 45.350 0.230 RESID 41 (G): H 7.700 7.700 7.426 0.274 RESID 42 (T): N 114.520 114.520 116.485 -1.965 RESID 42 (T): CA 63.300 63.300 60.734 2.566 RESID 42 (T): CB 69.490 69.490 68.305 1.185 RESID 42 (T): H 7.720 7.720 7.678 0.042 RESID 43 (G): N 109.540 109.540 110.139 -0.599 RESID 43 (G): CA 46.250 46.250 47.166 -0.916 RESID 43 (G): H 8.110 8.110 8.057 0.053 RESID 44 (M): N 120.240 120.240 120.873 -0.633 RESID 44 (M): HA 4.100 4.100 4.052 0.048 RESID 44 (M): CA 57.700 57.700 58.901 -1.201 RESID 44 (M): CB 32.030 32.030 32.392 -0.362 RESID 44 (M): H 7.730 7.730 7.948 -0.218 RESID 45 (A): N 121.560 121.560 122.324 -0.764 RESID 45 (A): CA 54.440 54.440 55.495 -1.055 RESID 45 (A): CB 17.400 17.400 17.935 -0.535 RESID 45 (A): H 7.950 7.950 7.873 0.076 RESID 46 (F): N 118.260 118.260 118.794 -0.534 RESID 46 (F): HA 3.930 3.930 4.167 -0.237 RESID 46 (F): CA 59.820 59.820 61.193 -1.373 RESID 46 (F): CB 38.260 38.260 38.704 -0.444 RESID 46 (F): H 7.860 7.860 7.660 0.200 RESID 47 (G): N 107.300 107.300 108.319 -1.019 RESID 47 (G): CA 46.560 46.560 47.310 -0.750 RESID 47 (G): H 8.200 8.200 8.484 -0.284 RESID 48 (L): N 121.920 121.920 122.935 -1.015 RESID 48 (L): HA 4.040 4.040 4.007 0.033 RESID 48 (L): CA 57.580 57.580 58.324 -0.744 RESID 48 (L): CB 40.790 40.790 41.989 -1.199 RESID 48 (L): H 8.180 8.180 8.324 -0.144 RESID 49 (Q): N 118.270 118.270 117.911 0.359 RESID 49 (Q): HA 3.830 3.830 3.952 -0.122 RESID 49 (Q): CA 58.880 58.880 59.343 -0.463 RESID 49 (Q): CB 27.240 27.240 28.478 -1.238 RESID 49 (Q): H 8.080 8.080 8.236 -0.156 RESID 50 (M): N 117.630 117.630 119.397 -1.767 RESID 50 (M): HA 4.010 4.010 4.205 -0.195 RESID 50 (M): CA 57.730 57.730 59.629 -1.899 RESID 50 (M): CB 27.160 27.160 32.654 -5.494 RESID 50 (M): H 7.880 7.880 8.461 -0.581 RESID 51 (F): N 119.550 119.550 120.452 -0.902 RESID 51 (F): CA 60.850 60.850 62.010 -1.160 RESID 51 (F): CB 38.720 38.720 39.281 -0.561 RESID 51 (F): H 7.890 7.890 8.234 -0.344 RESID 52 (I): N 117.950 117.950 117.730 0.220 RESID 52 (I): HA 4.050 4.050 3.950 0.100 RESID 52 (I): CA 63.560 63.560 63.895 -0.335 RESID 52 (I): CB 36.810 36.810 38.517 -1.707 RESID 52 (I): H 8.110 8.110 8.237 -0.127 RESID 53 (Q): N 117.360 117.360 120.164 -2.804 RESID 53 (Q): CA 57.200 57.200 59.421 -2.221 RESID 53 (Q): CB 27.870 27.870 28.504 -0.634 RESID 53 (Q): H 7.930 7.930 8.655 -0.725 RESID 54 (R): N 116.840 116.840 117.476 -0.636 RESID 54 (R): HA 3.950 3.950 4.157 -0.207 RESID 54 (R): CA 56.480 56.480 58.309 -1.829 RESID 54 (R): CB 28.970 28.970 30.156 -1.186 RESID 54 (R): H 7.540 7.540 7.847 -0.307 RESID 55 (K): N 117.900 117.900 117.482 0.418 RESID 55 (K): HA 4.080 4.080 4.275 -0.195 RESID 55 (K): CA 55.030 55.030 56.973 -1.943 RESID 55 (K): CB 32.010 32.010 33.451 -1.441 RESID 55 (K): H 7.660 7.660 7.700 -0.040 RESID 56 (F): N 121.060 121.060 120.373 0.687 RESID 56 (F): CA 55.190 55.190 55.164 0.026 RESID 56 (F): CB 38.970 38.970 40.058 -1.088 RESID 56 (F): H 8.080 8.080 8.087 -0.007 RESID 57 (P): CA 62.390 62.390 63.675 -1.285 RESID 57 (P): CB 30.580 30.580 31.878 -1.298 RESID 58 (Y): N 120.240 120.240 120.152 0.088 RESID 58 (Y): CA 55.770 55.770 55.035 0.735 RESID 58 (Y): CB 40.220 40.220 39.341 0.879 RESID 58 (Y): H 7.700 7.700 7.989 -0.289 RESID 59 (P): CA 62.130 62.130 63.948 -1.818 RESID 59 (P): CB 33.340 33.340 32.345 0.995 RESID 60 (L): N 122.210 122.210 119.979 2.231 RESID 60 (L): CA 54.250 54.250 53.766 0.484 RESID 60 (L): CB 41.470 41.470 43.755 -2.285 RESID 60 (L): H 7.880 7.880 7.737 0.143 RESID 61 (Q): N 122.470 122.470 122.470 0.000 RESID 61 (Q): CA 54.170 54.170 55.430 -1.260 RESID 61 (Q): H 7.970 7.970 8.458 -0.488 RESID 62 (W): N 124.590 124.590 124.910 -0.320 RESID 62 (W): CA 59.830 59.830 60.098 -0.268 RESID 62 (W): CB 28.800 28.800 29.492 -0.692 RESID 62 (W): H 8.240 8.240 8.689 -0.449 RESID 63 (S): N 113.320 113.320 114.863 -1.543 RESID 63 (S): CA 61.100 61.100 61.722 -0.622 RESID 63 (S): H 8.410 8.410 8.128 0.282 RESID 64 (L): N 123.230 123.230 122.528 0.702 RESID 64 (L): CA 56.880 56.880 57.680 -0.800 RESID 64 (L): CB 40.830 40.830 42.163 -1.333 RESID 64 (L): H 7.230 7.230 7.851 -0.621 RESID 65 (L): N 119.400 119.400 119.940 -0.540 RESID 65 (L): HA 3.890 3.890 4.033 -0.143 RESID 65 (L): CA 57.580 57.580 58.371 -0.791 RESID 65 (L): CB 40.710 40.710 41.942 -1.232 RESID 65 (L): H 7.510 7.510 8.693 -1.183 RESID 66 (V): N 116.950 116.950 118.932 -1.982 RESID 66 (V): HA 3.960 3.960 3.488 0.472 RESID 66 (V): CA 66.260 66.260 66.285 -0.025 RESID 66 (V): CB 30.570 30.570 30.766 -0.196 RESID 66 (V): H 7.950 7.950 8.096 -0.146 RESID 67 (A): N 120.650 120.650 122.730 -2.080 RESID 67 (A): HA 4.000 4.000 4.028 -0.028 RESID 67 (A): CA 54.780 54.780 55.191 -0.411 RESID 67 (A): CB 17.440 17.440 18.227 -0.787 RESID 67 (A): H 7.450 7.450 7.906 -0.456 RESID 68 (V): N 118.440 118.440 118.502 -0.062 RESID 68 (V): HA 3.750 3.750 3.538 0.212 RESID 68 (V): CA 65.250 65.250 66.651 -1.401 RESID 68 (V): CB 30.850 30.850 32.043 -1.193 RESID 68 (V): H 7.960 7.960 7.755 0.205 RESID 69 (V): N 120.800 120.800 119.926 0.874 RESID 69 (V): HA 4.220 4.220 3.531 0.689 RESID 69 (V): CA 66.020 66.020 67.038 -1.018 RESID 69 (V): CB 30.850 30.850 31.342 -0.492 RESID 69 (V): H 8.080 8.080 8.435 -0.355 RESID 70 (A): N 121.740 121.740 120.751 0.989 RESID 70 (A): HA 3.920 3.920 4.123 -0.203 RESID 70 (A): CA 54.920 54.920 55.316 -0.396 RESID 70 (A): CB 17.620 17.620 18.019 -0.399 RESID 70 (A): H 8.660 8.660 8.496 0.164 RESID 71 (G): N 103.450 103.450 106.730 -3.280 RESID 71 (G): CA 46.300 46.300 46.947 -0.646 RESID 71 (G): H 8.010 8.010 8.062 -0.052 RESID 72 (S): N 118.160 118.160 118.468 -0.308 RESID 72 (S): CA 61.260 61.260 62.545 -1.285 RESID 72 (S): CB 62.870 62.870 63.220 -0.350 RESID 72 (S): H 7.870 7.870 7.975 -0.105 RESID 73 (V): N 121.340 121.340 122.422 -1.082 RESID 73 (V): CA 65.750 65.750 67.057 -1.307 RESID 73 (V): CB 30.740 30.740 31.835 -1.095 RESID 73 (V): H 8.050 8.050 8.193 -0.143 RESID 74 (V): N 118.680 118.680 119.283 -0.603 RESID 74 (V): CA 65.770 65.770 66.604 -0.834 RESID 74 (V): CB 30.740 30.740 31.306 -0.567 RESID 74 (V): H 7.880 7.880 8.578 -0.698 RESID 75 (S): N 114.750 114.750 116.623 -1.873 RESID 75 (S): HA 4.100 4.100 4.230 -0.130 RESID 75 (S): CA 60.870 60.870 62.441 -1.571 RESID 75 (S): CB 62.340 62.340 63.175 -0.835 RESID 75 (S): H 7.870 7.870 7.986 -0.116 RESID 76 (Y): N 121.110 121.110 121.864 -0.754 RESID 76 (Y): CA 60.050 60.050 61.838 -1.788 RESID 76 (Y): CB 37.980 37.980 38.422 -0.442 RESID 76 (Y): H 7.860 7.860 8.796 -0.936 RESID 77 (G): N 107.300 107.300 106.893 0.407 RESID 77 (G): CA 46.560 46.560 47.288 -0.728 RESID 77 (G): H 8.200 8.200 8.417 -0.217 RESID 78 (V): N 119.470 119.470 121.824 -2.354 RESID 78 (V): HA 4.170 4.170 3.663 0.507 RESID 78 (V): CA 64.650 64.650 66.559 -1.909 RESID 78 (V): H 8.140 8.140 8.602 -0.462 RESID 79 (T): N 112.100 112.100 116.575 -4.475 RESID 79 (T): CA 63.460 63.460 65.524 -2.064 RESID 79 (T): CB 68.650 68.650 68.299 0.351 RESID 79 (T): H 7.640 7.640 8.108 -0.468 RESID 80 (R): N 120.770 120.770 122.171 -1.401 RESID 80 (R): HA 4.160 4.160 4.213 -0.053 RESID 80 (R): CA 56.790 56.790 58.714 -1.924 RESID 80 (R): CB 29.430 29.430 29.797 -0.367 RESID 80 (R): H 7.680 7.680 8.096 -0.416 RESID 81 (V): N 118.370 118.370 120.333 -1.963 RESID 81 (V): HA 3.920 3.920 3.881 0.039 RESID 81 (V): CA 63.340 63.340 66.186 -2.846 RESID 81 (V): CB 31.260 31.260 31.719 -0.459 RESID 81 (V): H 7.730 7.730 8.297 -0.567 RESID 82 (E): N 120.620 120.620 120.324 0.296 RESID 82 (E): CA 56.320 56.320 59.737 -3.417 RESID 82 (E): CB 27.930 27.930 29.487 -1.557 RESID 82 (E): H 7.920 7.920 8.507 -0.587 RESID 83 (S): N 116.240 116.240 116.366 -0.126 RESID 83 (S): CA 59.250 59.250 61.645 -2.395 RESID 83 (S): CB 63.160 63.160 63.167 -0.007 RESID 83 (S): H 7.960 7.960 8.265 -0.305 RESID 84 (E): N 123.280 123.280 121.276 2.004 RESID 84 (E): HA 4.080 4.080 4.007 0.073 RESID 84 (E): CA 57.860 57.860 59.493 -1.633 RESID 84 (E): CB 28.190 28.190 29.795 -1.605 RESID 84 (E): H 8.470 8.470 7.955 0.515 RESID 85 (K): N 118.650 118.650 118.741 -0.091 RESID 85 (K): HA 4.100 4.100 4.079 0.021 RESID 85 (K): CA 57.780 57.780 59.138 -1.358 RESID 85 (K): CB 31.380 31.380 31.933 -0.553 RESID 85 (K): H 7.940 7.940 8.017 -0.077 RESID 86 (C): N 117.070 117.070 119.121 -2.051 RESID 86 (C): CA 60.910 60.910 62.676 -1.766 RESID 86 (C): CB 26.740 26.740 25.735 1.005 RESID 86 (C): H 7.840 7.840 7.914 -0.074 RESID 87 (N): N 119.370 119.370 118.902 0.468 RESID 87 (N): HA 4.130 4.130 4.477 -0.347 RESID 87 (N): CA 55.750 55.750 56.245 -0.495 RESID 87 (N): CB 38.050 38.050 38.182 -0.133 RESID 87 (N): H 8.110 8.110 8.169 -0.059 RESID 88 (N): N 117.570 117.570 119.270 -1.700 RESID 88 (N): HA 4.280 4.280 4.357 -0.077 RESID 88 (N): CA 55.190 55.190 55.779 -0.589 RESID 88 (N): CB 37.400 37.400 38.443 -1.043 RESID 88 (N): H 8.280 8.280 8.161 0.119 RESID 89 (L): N 121.940 121.940 122.259 -0.319 RESID 89 (L): HA 4.070 4.070 4.172 -0.102 RESID 89 (L): CA 57.580 57.580 58.597 -1.017 RESID 89 (L): CB 40.490 40.490 42.011 -1.521 RESID 89 (L): H 7.790 7.790 8.203 -0.413 RESID 90 (W): N 119.220 119.220 118.652 0.568 RESID 90 (W): CA 59.120 59.120 59.993 -0.873 RESID 90 (W): CB 28.800 28.800 28.462 0.338 RESID 90 (W): H 7.850 7.850 8.055 -0.205 RESID 91 (L): N 117.870 117.870 120.395 -2.525 RESID 91 (L): CA 57.300 57.300 58.513 -1.213 RESID 91 (L): CB 40.610 40.610 41.559 -0.949 RESID 91 (L): H 7.920 7.920 8.455 -0.535 RESID 92 (F): N 121.280 121.280 117.028 4.252 RESID 92 (F): CA 60.390 60.390 61.229 -0.839 RESID 92 (F): CB 37.980 37.980 38.447 -0.466 RESID 92 (F): H 7.860 7.860 8.113 -0.253 RESID 93 (L): N 119.860 119.860 121.629 -1.769 RESID 93 (L): CA 56.860 56.860 58.065 -1.205 RESID 93 (L): CB 40.550 40.550 42.042 -1.492 RESID 93 (L): H 7.980 7.980 8.684 -0.704 RESID 94 (E): N 114.660 114.660 119.111 -4.451 RESID 94 (E): HA 3.810 3.810 4.215 -0.405 RESID 94 (E): CA 57.210 57.210 58.916 -1.706 RESID 94 (E): CB 28.470 28.470 29.174 -0.704 RESID 94 (E): H 7.890 7.890 8.443 -0.553 RESID 95 (T): N 108.260 108.260 112.759 -4.499 RESID 95 (T): CA 62.150 62.150 62.713 -0.563 RESID 95 (T): CB 70.810 70.810 68.778 2.032 RESID 95 (T): H 7.690 7.690 7.372 0.318 RESID 96 (G): N 112.220 112.220 109.893 2.327 RESID 96 (G): CA 45.410 45.410 44.959 0.451 RESID 96 (G): H 8.240 8.240 7.608 0.632 RESID 97 (Q): N 117.950 117.950 120.136 -2.186 RESID 97 (Q): HA 4.200 4.200 4.312 -0.112 RESID 97 (Q): CA 54.430 54.430 56.362 -1.932 RESID 97 (Q): CB 29.910 29.910 30.193 -0.283 RESID 97 (Q): H 7.640 7.640 8.372 -0.732 RESID 98 (L): N 123.810 123.810 121.823 1.987 RESID 98 (L): HA 4.360 4.360 4.317 0.043 RESID 98 (L): CA 52.650 52.650 54.626 -1.976 RESID 98 (L): CB 40.460 40.460 41.270 -0.810 RESID 98 (L): H 8.270 8.270 8.496 -0.226 RESID 99 (P): CA 63.180 63.180 63.685 -0.505 RESID 99 (P): CB 30.840 30.840 32.215 -1.375 RESID 100 (K): N 120.630 120.630 120.971 -0.341 RESID 100 (K): CA 55.730 55.730 56.342 -0.612 RESID 100 (K): CB 32.280 32.280 32.264 0.016 RESID 100 (K): H 8.090 8.090 7.971 0.119 RESID 101 (D): N 120.920 120.920 120.259 0.661 RESID 101 (D): HA 4.190 4.190 4.432 -0.242 RESID 101 (D): CA 54.000 54.000 54.891 -0.891 RESID 101 (D): CB 40.330 40.330 41.313 -0.983 RESID 101 (D): H 8.190 8.190 8.214 -0.025 RESID 102 (R): N 122.210 122.210 121.720 0.490 RESID 102 (R): CA 55.590 55.590 55.455 0.135 RESID 102 (R): CB 29.630 29.630 31.791 -2.161 RESID 102 (R): H 8.130 8.130 8.311 -0.181 RESID 103 (S): N 117.230 117.230 119.391 -2.161 RESID 103 (S): HA 4.280 4.280 4.638 -0.358 RESID 103 (S): CA 58.470 58.470 58.642 -0.172 RESID 103 (S): CB 63.080 63.080 63.522 -0.442 RESID 103 (S): H 8.290 8.290 8.701 -0.411 RESID 104 (T): N 115.430 115.430 117.840 -2.410 RESID 104 (T): CA 61.570 61.570 61.696 -0.126 RESID 104 (T): CB 69.030 69.030 69.529 -0.499 RESID 104 (T): H 8.020 8.020 8.711 -0.691 RESID 105 (D): N 122.780 122.780 122.295 0.485 RESID 105 (D): CA 54.210 54.210 54.166 0.044 RESID 105 (D): CB 40.380 40.380 41.160 -0.780 RESID 105 (D): H 8.120 8.120 8.123 -0.003 RESID 106 (Q): N 120.960 120.960 121.108 -0.148 RESID 106 (Q): CA 55.420 55.420 54.978 0.442 RESID 106 (Q): CB 28.310 28.310 30.639 -2.329 RESID 106 (Q): H 8.140 8.140 8.585 -0.445 RESID 107 (R): N 123.010 123.010 122.561 0.449 RESID 107 (R): HA 4.210 4.210 4.541 -0.331 RESID 107 (R): CA 55.560 55.560 55.980 -0.420 RESID 107 (R): CB 29.920 29.920 29.941 -0.021 RESID 107 (R): H 8.180 8.180 8.650 -0.470 N HA C CA CB H RESID 3 (N): 0.084 -0.450 ----- -1.085 -1.128 -0.230 RESID 4 (L): 0.717 -0.291 ----- -0.831 -0.962 0.012 RESID 5 (G): 0.846 ----- ----- 0.662 ----- 0.151 RESID 6 (L): -0.762 -0.437 ----- 1.373 -1.021 -0.121 RESID 7 (S): -0.673 -0.133 ----- -1.256 -0.731 -0.132 RESID 8 (R): 0.851 0.091 ----- -1.806 -0.195 0.274 RESID 9 (V): -0.404 0.282 ----- -0.775 -0.544 -0.199 RESID 10 (D): -1.312 ----- ----- -2.938 -3.007 0.015 RESID 11 (D): 1.601 ----- ----- -2.067 -3.032 -0.243 RESID 12 (A): -2.721 ----- ----- -0.755 6.155 0.143 RESID 13 (V): -1.549 0.352 ----- 0.190 -0.308 -0.194 RESID 14 (A): -0.019 -0.084 ----- -1.097 -0.473 0.030 RESID 15 (A): -0.179 ----- ----- -0.503 -0.701 -0.183 RESID 16 (K): -2.005 -0.031 ----- -1.275 -0.091 0.176 RESID 17 (H): -2.118 -0.742 ----- -0.585 -2.578 0.811 RESID 18 (P): ----- ----- ----- -0.223 -1.760 ----- RESID 19 (G): 4.544 ----- ----- 0.293 ----- 0.612 RESID 20 (L): 0.687 -0.255 ----- -0.283 ----- -0.414 RESID 21 (G): -1.937 ----- ----- -0.070 ----- 0.288 RESID 22 (E): -0.978 0.461 ----- -0.658 -1.273 0.452 RESID 23 (Y): 0.396 ----- ----- -1.080 -0.699 0.274 RESID 24 (A): 0.148 0.370 ----- -0.685 ----- -0.069 RESID 25 (A): -1.064 ----- ----- -0.074 ----- -0.038 RESID 26 (C): -0.717 ----- ----- -1.270 -0.182 0.074 RESID 27 (Q): -2.097 ----- ----- -2.986 ----- -0.148 RESID 28 (S): 0.270 -0.279 ----- -0.515 ----- -0.083 RESID 29 (H): -2.102 ----- ----- -1.939 -2.648 -0.106 RESID 30 (A): 0.617 ----- ----- -0.607 -0.575 -0.003 RESID 31 (F): 0.354 ----- ----- -1.228 -0.790 -0.114 RESID 32 (M): -1.896 0.098 ----- -1.267 -1.053 -0.469 RESID 33 (K): -0.105 0.029 ----- -0.632 -1.389 -0.349 RESID 34 (G): 0.740 ----- ----- -0.639 ----- -0.205 RESID 35 (V): 0.709 0.327 ----- 1.007 -0.941 -0.524 RESID 36 (F): 0.583 ----- ----- -0.097 -0.211 -0.104 RESID 37 (T): 3.278 0.080 ----- -0.125 -0.618 0.133 RESID 38 (F): 1.234 0.047 ----- -0.458 1.664 -0.127 RESID 39 (V): -2.708 0.424 ----- -0.130 -0.976 -0.273 RESID 40 (T): -6.493 -0.086 ----- -2.608 0.275 -0.417 RESID 41 (G): 3.651 ----- ----- 0.230 ----- 0.274 RESID 42 (T): -1.965 ----- ----- 2.566 1.185 0.042 RESID 43 (G): -0.599 ----- ----- -0.916 ----- 0.053 RESID 44 (M): -0.633 0.048 ----- -1.201 -0.362 -0.218 RESID 45 (A): -0.764 ----- ----- -1.055 -0.535 0.076 RESID 46 (F): -0.534 -0.237 ----- -1.373 -0.444 0.200 RESID 47 (G): -1.019 ----- ----- -0.750 ----- -0.284 RESID 48 (L): -1.015 0.033 ----- -0.744 -1.199 -0.144 RESID 49 (Q): 0.359 -0.122 ----- -0.463 -1.238 -0.156 RESID 50 (M): -1.767 -0.195 ----- -1.899 -5.494 -0.581 RESID 51 (F): -0.902 ----- ----- -1.160 -0.561 -0.344 RESID 52 (I): 0.220 0.100 ----- -0.335 -1.707 -0.127 RESID 53 (Q): -2.804 ----- ----- -2.221 -0.634 -0.725 RESID 54 (R): -0.636 -0.207 ----- -1.829 -1.186 -0.307 RESID 55 (K): 0.418 -0.195 ----- -1.943 -1.441 -0.040 RESID 56 (F): 0.687 ----- ----- 0.026 -1.088 -0.007 RESID 57 (P): ----- ----- ----- -1.285 -1.298 ----- RESID 58 (Y): 0.088 ----- ----- 0.735 0.879 -0.289 RESID 59 (P): ----- ----- ----- -1.818 0.995 ----- RESID 60 (L): 2.231 ----- ----- 0.484 -2.285 0.143 RESID 61 (Q): 0.000 ----- ----- -1.260 ----- -0.488 RESID 62 (W): -0.320 ----- ----- -0.268 -0.692 -0.449 RESID 63 (S): -1.543 ----- ----- -0.622 ----- 0.282 RESID 64 (L): 0.702 ----- ----- -0.800 -1.333 -0.621 RESID 65 (L): -0.540 -0.143 ----- -0.791 -1.232 -1.183 RESID 66 (V): -1.982 0.472 ----- -0.025 -0.196 -0.146 RESID 67 (A): -2.080 -0.028 ----- -0.411 -0.787 -0.456 RESID 68 (V): -0.062 0.212 ----- -1.401 -1.193 0.205 RESID 69 (V): 0.874 0.689 ----- -1.018 -0.492 -0.355 RESID 70 (A): 0.989 -0.203 ----- -0.396 -0.399 0.164 RESID 71 (G): -3.280 ----- ----- -0.646 ----- -0.052 RESID 72 (S): -0.308 ----- ----- -1.285 -0.350 -0.105 RESID 73 (V): -1.082 ----- ----- -1.307 -1.095 -0.143 RESID 74 (V): -0.603 ----- ----- -0.834 -0.567 -0.698 RESID 75 (S): -1.873 -0.130 ----- -1.571 -0.835 -0.116 RESID 76 (Y): -0.754 ----- ----- -1.788 -0.442 -0.936 RESID 77 (G): 0.407 ----- ----- -0.728 ----- -0.217 RESID 78 (V): -2.354 0.507 ----- -1.909 ----- -0.462 RESID 79 (T): -4.475 ----- ----- -2.064 0.351 -0.468 RESID 80 (R): -1.401 -0.053 ----- -1.924 -0.367 -0.416 RESID 81 (V): -1.963 0.039 ----- -2.846 -0.459 -0.567 RESID 82 (E): 0.296 ----- ----- -3.417 -1.557 -0.587 RESID 83 (S): -0.126 ----- ----- -2.395 -0.007 -0.305 RESID 84 (E): 2.004 0.073 ----- -1.633 -1.605 0.515 RESID 85 (K): -0.091 0.021 ----- -1.358 -0.553 -0.077 RESID 86 (C): -2.051 ----- ----- -1.766 1.005 -0.074 RESID 87 (N): 0.468 -0.347 ----- -0.495 -0.133 -0.059 RESID 88 (N): -1.700 -0.077 ----- -0.589 -1.043 0.119 RESID 89 (L): -0.319 -0.102 ----- -1.017 -1.521 -0.413 RESID 90 (W): 0.568 ----- ----- -0.873 0.338 -0.205 RESID 91 (L): -2.525 ----- ----- -1.213 -0.949 -0.535 RESID 92 (F): 4.252 ----- ----- -0.839 -0.466 -0.253 RESID 93 (L): -1.769 ----- ----- -1.205 -1.492 -0.704 RESID 94 (E): -4.451 -0.405 ----- -1.706 -0.704 -0.553 RESID 95 (T): -4.499 ----- ----- -0.563 2.032 0.318 RESID 96 (G): 2.327 ----- ----- 0.451 ----- 0.632 RESID 97 (Q): -2.186 -0.112 ----- -1.932 -0.283 -0.732 RESID 98 (L): 1.987 0.043 ----- -1.976 -0.810 -0.226 RESID 99 (P): ----- ----- ----- -0.505 -1.375 ----- RESID 100 (K): -0.341 ----- ----- -0.612 0.016 0.119 RESID 101 (D): 0.661 -0.242 ----- -0.891 -0.983 -0.025 RESID 102 (R): 0.490 ----- ----- 0.135 -2.161 -0.181 RESID 103 (S): -2.161 -0.358 ----- -0.172 -0.442 -0.411 RESID 104 (T): -2.410 ----- ----- -0.126 -0.499 -0.691 RESID 105 (D): 0.485 ----- ----- 0.044 -0.780 -0.003 RESID 106 (Q): -0.148 ----- ----- 0.442 -2.329 -0.445 RESID 107 (R): 0.449 -0.331 ----- -0.420 -0.021 -0.470 DATA CS_STAT_INFO N RMS: 1.821 ppm Count: 102 Average Difference: 0.523 +/- 1.753 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 70 Average Difference: 0.009 +/- 0.252 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: 1.277 ppm Count: 106 Average Difference: 0.872 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.448 ppm Count: 88 Average Difference: 0.725 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 102 Average Difference: 0.163 +/- 0.335 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 122.800 -1.210 RESID 2 (V): CA 61.600 61.600 62.218 -0.618 RESID 2 (V): CB 31.900 31.900 32.768 -0.868 RESID 2 (V): H 8.010 8.010 8.403 -0.393 RESID 3 (N): N 122.520 122.520 124.609 -2.089 RESID 3 (N): HA 4.020 4.020 4.882 -0.862 RESID 3 (N): CA 52.640 52.640 52.652 -0.012 RESID 3 (N): CB 38.330 38.330 40.227 -1.897 RESID 3 (N): H 8.360 8.360 8.528 -0.168 RESID 4 (L): N 123.830 123.830 121.958 1.872 RESID 4 (L): HA 4.220 4.220 4.224 -0.004 RESID 4 (L): CA 54.620 54.620 56.766 -2.146 RESID 4 (L): CB 41.680 41.680 41.914 -0.235 RESID 4 (L): H 8.220 8.220 8.447 -0.227 RESID 5 (G): N 106.810 106.810 105.295 1.515 RESID 5 (G): CA 45.800 45.800 44.606 1.194 RESID 5 (G): H 8.030 8.030 7.869 0.161 RESID 6 (L): N 120.820 120.820 122.691 -1.871 RESID 6 (L): HA 4.050 4.050 4.545 -0.495 RESID 6 (L): CA 55.990 55.990 54.983 1.007 RESID 6 (L): CB 40.800 40.800 42.337 -1.537 RESID 6 (L): H 8.030 8.030 8.432 -0.402 RESID 7 (S): N 115.540 115.540 116.293 -0.753 RESID 7 (S): HA 4.100 4.100 4.150 -0.050 RESID 7 (S): CA 60.580 60.580 62.242 -1.661 RESID 7 (S): CB 62.060 62.060 62.960 -0.900 RESID 7 (S): H 8.360 8.360 8.509 -0.149 RESID 8 (R): N 120.690 120.690 120.443 0.247 RESID 8 (R): HA 4.160 4.160 4.072 0.088 RESID 8 (R): CA 57.350 57.350 59.250 -1.900 RESID 8 (R): CB 29.230 29.230 29.272 -0.042 RESID 8 (R): H 7.830 7.830 8.066 -0.236 RESID 9 (V): N 119.330 119.330 120.963 -1.633 RESID 9 (V): HA 4.170 4.170 3.668 0.502 RESID 9 (V): CA 64.720 64.720 67.015 -2.295 RESID 9 (V): CB 30.900 30.900 31.319 -0.419 RESID 9 (V): H 7.620 7.620 7.792 -0.172 RESID 10 (D): N 119.520 119.520 120.028 -0.508 RESID 10 (D): CA 54.960 54.960 57.411 -2.451 RESID 10 (D): CB 37.800 37.800 40.557 -2.757 RESID 10 (D): H 8.180 8.180 8.249 -0.069 RESID 11 (D): N 121.550 121.550 121.094 0.456 RESID 11 (D): CA 54.440 54.440 57.980 -3.540 RESID 11 (D): CB 37.840 37.840 40.764 -2.924 RESID 11 (D): H 7.950 7.950 8.243 -0.293 RESID 12 (A): N 120.220 120.220 122.493 -2.273 RESID 12 (A): CA 54.370 54.370 55.379 -1.009 RESID 12 (A): CB 24.730 24.730 18.478 6.252 RESID 12 (A): H 8.090 8.090 8.301 -0.211 RESID 13 (V): N 116.910 116.910 118.096 -1.186 RESID 13 (V): HA 4.140 4.140 3.634 0.506 RESID 13 (V): CA 64.900 64.900 65.901 -1.001 RESID 13 (V): CB 31.000 31.000 30.939 0.061 RESID 13 (V): H 7.980 7.980 8.104 -0.124 RESID 14 (A): N 122.200 122.200 122.379 -0.179 RESID 14 (A): HA 4.020 4.020 3.996 0.024 RESID 14 (A): CA 53.800 53.800 54.998 -1.198 RESID 14 (A): CB 17.790 17.790 18.237 -0.447 RESID 14 (A): H 8.030 8.030 8.100 -0.070 RESID 15 (A): N 118.600 118.600 118.071 0.529 RESID 15 (A): CA 53.230 53.230 53.945 -0.715 RESID 15 (A): CB 18.010 18.010 18.830 -0.820 RESID 15 (A): H 7.530 7.530 7.889 -0.359 RESID 16 (K): N 115.820 115.820 116.439 -0.619 RESID 16 (K): HA 4.080 4.080 4.287 -0.207 RESID 16 (K): CA 55.670 55.670 56.687 -1.017 RESID 16 (K): CB 32.640 32.640 32.770 -0.130 RESID 16 (K): H 7.490 7.490 7.428 0.062 RESID 17 (H): N 116.790 116.790 119.368 -2.578 RESID 17 (H): HA 4.100 4.100 4.867 -0.767 RESID 17 (H): CA 52.820 52.820 52.658 0.161 RESID 17 (H): CB 28.400 28.400 30.578 -2.178 RESID 17 (H): H 8.130 8.130 7.602 0.528 RESID 18 (P): CA 63.800 63.800 62.828 0.972 RESID 18 (P): CB 30.800 30.800 33.012 -2.212 RESID 19 (G): N 110.260 110.260 109.251 1.009 RESID 19 (G): CA 45.490 45.490 45.066 0.424 RESID 19 (G): H 8.730 8.730 8.001 0.729 RESID 20 (L): N 122.650 122.650 125.954 -3.304 RESID 20 (L): HA 4.090 4.090 4.346 -0.256 RESID 20 (L): CA 57.060 57.060 58.426 -1.366 RESID 20 (L): H 7.980 7.980 8.862 -0.882 RESID 21 (G): N 107.000 107.000 106.154 0.846 RESID 21 (G): CA 46.710 46.710 46.969 -0.259 RESID 21 (G): H 8.570 8.570 8.484 0.086 RESID 22 (E): N 121.610 121.610 122.387 -0.777 RESID 22 (E): HA 3.990 3.990 4.105 -0.115 RESID 22 (E): CA 58.280 58.280 59.626 -1.346 RESID 22 (E): CB 28.010 28.010 29.463 -1.453 RESID 22 (E): H 8.100 8.100 8.334 -0.234 RESID 23 (Y): N 120.870 120.870 119.416 1.454 RESID 23 (Y): CA 60.380 60.380 61.791 -1.411 RESID 23 (Y): CB 37.750 37.750 38.050 -0.300 RESID 23 (Y): H 7.910 7.910 9.025 -1.115 RESID 24 (A): N 121.420 121.420 121.665 -0.245 RESID 24 (A): HA 4.140 4.140 3.913 0.227 RESID 24 (A): CA 54.260 54.260 54.963 -0.703 RESID 24 (A): H 8.410 8.410 8.409 0.001 RESID 25 (A): N 120.220 120.220 121.702 -1.482 RESID 25 (A): CA 54.370 54.370 55.256 -0.886 RESID 25 (A): H 8.090 8.090 8.199 -0.109 RESID 26 (C): N 116.760 116.760 117.143 -0.383 RESID 26 (C): CA 61.180 61.180 63.508 -2.328 RESID 26 (C): CB 26.390 26.390 26.754 -0.364 RESID 26 (C): H 7.950 7.950 8.335 -0.385 RESID 27 (Q): N 118.690 118.690 120.699 -2.009 RESID 27 (Q): CA 55.970 55.970 59.396 -3.426 RESID 27 (Q): H 8.060 8.060 8.480 -0.420 RESID 28 (S): N 115.490 115.490 116.138 -0.648 RESID 28 (S): HA 3.990 3.990 4.264 -0.274 RESID 28 (S): CA 61.110 61.110 62.341 -1.231 RESID 28 (S): H 7.980 7.980 8.421 -0.441 RESID 29 (H): N 120.880 120.880 121.363 -0.483 RESID 29 (H): CA 58.190 58.190 60.019 -1.829 RESID 29 (H): CB 27.460 27.460 30.457 -2.997 RESID 29 (H): H 8.180 8.180 8.435 -0.255 RESID 30 (A): N 122.920 122.920 122.025 0.895 RESID 30 (A): CA 54.560 54.560 55.119 -0.559 RESID 30 (A): CB 17.490 17.490 18.415 -0.925 RESID 30 (A): H 8.040 8.040 8.349 -0.309 RESID 31 (F): N 119.340 119.340 119.745 -0.405 RESID 31 (F): CA 60.370 60.370 61.159 -0.789 RESID 31 (F): CB 38.520 38.520 39.343 -0.823 RESID 31 (F): H 8.230 8.230 8.573 -0.343 RESID 32 (M): N 118.110 118.110 119.126 -1.016 RESID 32 (M): HA 4.050 4.050 3.958 0.092 RESID 32 (M): CA 58.280 58.280 59.352 -1.071 RESID 32 (M): CB 31.090 31.090 32.409 -1.319 RESID 32 (M): H 8.120 8.120 8.483 -0.363 RESID 33 (K): N 119.040 119.040 119.895 -0.855 RESID 33 (K): HA 3.930 3.930 3.991 -0.061 RESID 33 (K): CA 59.040 59.040 59.718 -0.678 RESID 33 (K): CB 30.990 30.990 32.341 -1.351 RESID 33 (K): H 7.970 7.970 8.232 -0.262 RESID 34 (G): N 108.840 108.840 107.381 1.459 RESID 34 (G): CA 46.610 46.610 47.127 -0.517 RESID 34 (G): H 8.030 8.030 8.425 -0.395 RESID 35 (V): N 122.910 122.910 122.222 0.688 RESID 35 (V): HA 4.220 4.220 3.595 0.625 RESID 35 (V): CA 66.310 66.310 65.087 1.224 RESID 35 (V): CB 30.560 30.560 31.547 -0.987 RESID 35 (V): H 8.090 8.090 8.225 -0.135 RESID 36 (F): N 120.020 120.020 120.646 -0.626 RESID 36 (F): CA 61.350 61.350 61.717 -0.367 RESID 36 (F): CB 38.090 38.090 39.029 -0.939 RESID 36 (F): H 8.350 8.350 8.303 0.047 RESID 37 (T): N 116.980 116.980 116.136 0.844 RESID 37 (T): HA 4.050 4.050 3.784 0.266 RESID 37 (T): CA 66.000 66.000 66.124 -0.124 RESID 37 (T): CB 68.270 68.270 68.688 -0.418 RESID 37 (T): H 8.520 8.520 8.566 -0.046 RESID 38 (F): N 123.090 123.090 120.534 2.556 RESID 38 (F): HA 4.360 4.360 4.243 0.117 RESID 38 (F): CA 61.140 61.140 61.663 -0.523 RESID 38 (F): CB 41.200 41.200 39.366 1.834 RESID 38 (F): H 8.010 8.010 8.028 -0.018 RESID 39 (V): N 117.280 117.280 117.012 0.268 RESID 39 (V): HA 4.210 4.210 3.696 0.514 RESID 39 (V): CA 66.000 66.000 64.696 1.304 RESID 39 (V): CB 30.860 30.860 31.868 -1.008 RESID 39 (V): H 8.530 8.530 8.283 0.247 RESID 40 (T): N 109.470 109.470 113.430 -3.960 RESID 40 (T): HA 4.060 4.060 3.826 0.234 RESID 40 (T): CA 63.390 63.390 65.605 -2.215 RESID 40 (T): CB 68.650 68.650 69.008 -0.358 RESID 40 (T): H 7.700 7.700 7.587 0.113 RESID 41 (G): N 110.770 110.770 107.940 2.830 RESID 41 (G): CA 45.580 45.580 45.514 0.066 RESID 41 (G): H 7.700 7.700 8.269 -0.569 RESID 42 (T): N 114.520 114.520 111.325 3.195 RESID 42 (T): CA 63.300 63.300 62.234 1.066 RESID 42 (T): CB 69.490 69.490 68.492 0.998 RESID 42 (T): H 7.720 7.720 7.818 -0.098 RESID 43 (G): N 109.540 109.540 111.105 -1.565 RESID 43 (G): CA 46.250 46.250 46.355 -0.105 RESID 43 (G): H 8.110 8.110 8.597 -0.487 RESID 44 (M): N 120.240 120.240 121.303 -1.063 RESID 44 (M): HA 4.100 4.100 4.018 0.082 RESID 44 (M): CA 57.700 57.700 58.801 -1.101 RESID 44 (M): CB 32.030 32.030 32.406 -0.376 RESID 44 (M): H 7.730 7.730 8.135 -0.405 RESID 45 (A): N 121.560 121.560 121.062 0.498 RESID 45 (A): CA 54.440 54.440 55.197 -0.757 RESID 45 (A): CB 17.400 17.400 17.809 -0.409 RESID 45 (A): H 7.950 7.950 7.749 0.201 RESID 46 (F): N 118.260 118.260 118.823 -0.563 RESID 46 (F): HA 3.930 3.930 4.238 -0.308 RESID 46 (F): CA 59.820 59.820 60.844 -1.024 RESID 46 (F): CB 38.260 38.260 38.461 -0.201 RESID 46 (F): H 7.860 7.860 8.044 -0.184 RESID 47 (G): N 107.300 107.300 108.739 -1.439 RESID 47 (G): CA 46.560 46.560 47.176 -0.616 RESID 47 (G): H 8.200 8.200 8.688 -0.488 RESID 48 (L): N 121.920 121.920 122.870 -0.950 RESID 48 (L): HA 4.040 4.040 4.011 0.029 RESID 48 (L): CA 57.580 57.580 57.817 -0.237 RESID 48 (L): CB 40.790 40.790 41.752 -0.962 RESID 48 (L): H 8.180 8.180 8.182 -0.002 RESID 49 (Q): N 118.270 118.270 117.919 0.351 RESID 49 (Q): HA 3.830 3.830 3.884 -0.054 RESID 49 (Q): CA 58.880 58.880 59.239 -0.359 RESID 49 (Q): CB 27.240 27.240 28.589 -1.349 RESID 49 (Q): H 8.080 8.080 8.165 -0.085 RESID 50 (M): N 117.630 117.630 119.099 -1.469 RESID 50 (M): HA 4.010 4.010 4.245 -0.235 RESID 50 (M): CA 57.730 57.730 58.291 -0.561 RESID 50 (M): CB 27.160 27.160 32.498 -5.338 RESID 50 (M): H 7.880 7.880 8.242 -0.362 RESID 51 (F): N 119.550 119.550 120.060 -0.510 RESID 51 (F): CA 60.850 60.850 61.568 -0.718 RESID 51 (F): CB 38.720 38.720 39.332 -0.612 RESID 51 (F): H 7.890 7.890 8.335 -0.445 RESID 52 (I): N 117.950 117.950 119.485 -1.535 RESID 52 (I): HA 4.050 4.050 3.974 0.076 RESID 52 (I): CA 63.560 63.560 64.424 -0.864 RESID 52 (I): CB 36.810 36.810 38.467 -1.657 RESID 52 (I): H 8.110 8.110 8.260 -0.150 RESID 53 (Q): N 117.360 117.360 119.429 -2.069 RESID 53 (Q): CA 57.200 57.200 58.373 -1.173 RESID 53 (Q): CB 27.870 27.870 28.528 -0.658 RESID 53 (Q): H 7.930 7.930 8.178 -0.248 RESID 54 (R): N 116.840 116.840 117.665 -0.825 RESID 54 (R): HA 3.950 3.950 4.186 -0.236 RESID 54 (R): CA 56.480 56.480 57.533 -1.053 RESID 54 (R): CB 28.970 28.970 30.036 -1.066 RESID 54 (R): H 7.540 7.540 7.716 -0.176 RESID 55 (K): N 117.900 117.900 117.580 0.320 RESID 55 (K): HA 4.080 4.080 4.253 -0.173 RESID 55 (K): CA 55.030 55.030 56.901 -1.871 RESID 55 (K): CB 32.010 32.010 32.525 -0.515 RESID 55 (K): H 7.660 7.660 7.322 0.338 RESID 56 (F): N 121.060 121.060 120.420 0.640 RESID 56 (F): CA 55.190 55.190 54.749 0.441 RESID 56 (F): CB 38.970 38.970 39.913 -0.943 RESID 56 (F): H 8.080 8.080 7.773 0.307 RESID 57 (P): CA 62.390 62.390 63.568 -1.178 RESID 57 (P): CB 30.580 30.580 31.751 -1.171 RESID 58 (Y): N 120.240 120.240 120.901 -0.661 RESID 58 (Y): CA 55.770 55.770 55.278 0.492 RESID 58 (Y): CB 40.220 40.220 39.662 0.558 RESID 58 (Y): H 7.700 7.700 7.862 -0.162 RESID 59 (P): CA 62.130 62.130 63.656 -1.526 RESID 59 (P): CB 33.340 33.340 32.183 1.157 RESID 60 (L): N 122.210 122.210 120.958 1.252 RESID 60 (L): CA 54.250 54.250 55.156 -0.906 RESID 60 (L): CB 41.470 41.470 42.294 -0.824 RESID 60 (L): H 7.880 7.880 7.918 -0.038 RESID 61 (Q): N 122.470 122.470 121.931 0.539 RESID 61 (Q): CA 54.170 54.170 55.275 -1.105 RESID 61 (Q): H 7.970 7.970 8.334 -0.364 RESID 62 (W): N 124.590 124.590 125.336 -0.746 RESID 62 (W): CA 59.830 59.830 61.482 -1.652 RESID 62 (W): CB 28.800 28.800 29.386 -0.586 RESID 62 (W): H 8.240 8.240 8.875 -0.635 RESID 63 (S): N 113.320 113.320 115.833 -2.513 RESID 63 (S): CA 61.100 61.100 62.254 -1.154 RESID 63 (S): H 8.410 8.410 8.470 -0.060 RESID 64 (L): N 123.230 123.230 122.295 0.935 RESID 64 (L): CA 56.880 56.880 57.628 -0.748 RESID 64 (L): CB 40.830 40.830 41.817 -0.987 RESID 64 (L): H 7.230 7.230 8.170 -0.940 RESID 65 (L): N 119.400 119.400 120.501 -1.101 RESID 65 (L): HA 3.890 3.890 3.939 -0.049 RESID 65 (L): CA 57.580 57.580 58.191 -0.611 RESID 65 (L): CB 40.710 40.710 41.834 -1.124 RESID 65 (L): H 7.510 7.510 8.621 -1.111 RESID 66 (V): N 116.950 116.950 119.309 -2.359 RESID 66 (V): HA 3.960 3.960 3.617 0.343 RESID 66 (V): CA 66.260 66.260 65.150 1.110 RESID 66 (V): CB 30.570 30.570 30.556 0.014 RESID 66 (V): H 7.950 7.950 8.236 -0.286 RESID 67 (A): N 120.650 120.650 122.517 -1.867 RESID 67 (A): HA 4.000 4.000 4.177 -0.177 RESID 67 (A): CA 54.780 54.780 55.292 -0.512 RESID 67 (A): CB 17.440 17.440 18.338 -0.898 RESID 67 (A): H 7.450 7.450 8.030 -0.580 RESID 68 (V): N 118.440 118.440 119.172 -0.732 RESID 68 (V): HA 3.750 3.750 3.671 0.079 RESID 68 (V): CA 65.250 65.250 67.370 -2.119 RESID 68 (V): CB 30.850 30.850 31.932 -1.082 RESID 68 (V): H 7.960 7.960 7.898 0.062 RESID 69 (V): N 120.800 120.800 120.013 0.787 RESID 69 (V): HA 4.220 4.220 3.583 0.637 RESID 69 (V): CA 66.020 66.020 66.383 -0.363 RESID 69 (V): CB 30.850 30.850 30.684 0.166 RESID 69 (V): H 8.080 8.080 8.438 -0.358 RESID 70 (A): N 121.740 121.740 120.910 0.830 RESID 70 (A): HA 3.920 3.920 4.177 -0.257 RESID 70 (A): CA 54.920 54.920 55.359 -0.439 RESID 70 (A): CB 17.620 17.620 18.251 -0.631 RESID 70 (A): H 8.660 8.660 8.574 0.086 RESID 71 (G): N 103.450 103.450 106.832 -3.382 RESID 71 (G): CA 46.300 46.300 46.894 -0.594 RESID 71 (G): H 8.010 8.010 8.051 -0.041 RESID 72 (S): N 118.160 118.160 118.011 0.149 RESID 72 (S): CA 61.260 61.260 61.712 -0.452 RESID 72 (S): CB 62.870 62.870 63.104 -0.234 RESID 72 (S): H 7.870 7.870 8.007 -0.137 RESID 73 (V): N 121.340 121.340 122.213 -0.873 RESID 73 (V): CA 65.750 65.750 66.833 -1.083 RESID 73 (V): CB 30.740 30.740 31.823 -1.083 RESID 73 (V): H 8.050 8.050 8.196 -0.146 RESID 74 (V): N 118.680 118.680 118.547 0.133 RESID 74 (V): CA 65.770 65.770 65.949 -0.179 RESID 74 (V): CB 30.740 30.740 30.520 0.220 RESID 74 (V): H 7.880 7.880 8.466 -0.586 RESID 75 (S): N 114.750 114.750 116.097 -1.347 RESID 75 (S): HA 4.100 4.100 4.187 -0.087 RESID 75 (S): CA 60.870 60.870 61.607 -0.737 RESID 75 (S): CB 62.340 62.340 63.042 -0.702 RESID 75 (S): H 7.870 7.870 8.048 -0.178 RESID 76 (Y): N 121.110 121.110 122.270 -1.160 RESID 76 (Y): CA 60.050 60.050 61.004 -0.954 RESID 76 (Y): CB 37.980 37.980 38.264 -0.284 RESID 76 (Y): H 7.860 7.860 8.562 -0.702 RESID 77 (G): N 107.300 107.300 107.298 0.002 RESID 77 (G): CA 46.560 46.560 47.315 -0.755 RESID 77 (G): H 8.200 8.200 8.482 -0.282 RESID 78 (V): N 119.470 119.470 122.291 -2.821 RESID 78 (V): HA 4.170 4.170 3.746 0.424 RESID 78 (V): CA 64.650 64.650 66.314 -1.664 RESID 78 (V): H 8.140 8.140 8.623 -0.483 RESID 79 (T): N 112.100 112.100 115.921 -3.821 RESID 79 (T): CA 63.460 63.460 66.105 -2.645 RESID 79 (T): CB 68.650 68.650 68.207 0.443 RESID 79 (T): H 7.640 7.640 8.342 -0.702 RESID 80 (R): N 120.770 120.770 122.094 -1.324 RESID 80 (R): HA 4.160 4.160 4.169 -0.009 RESID 80 (R): CA 56.790 56.790 59.137 -2.347 RESID 80 (R): CB 29.430 29.430 30.096 -0.666 RESID 80 (R): H 7.680 7.680 7.963 -0.283 RESID 81 (V): N 118.370 118.370 117.592 0.778 RESID 81 (V): HA 3.920 3.920 3.881 0.039 RESID 81 (V): CA 63.340 63.340 66.814 -3.474 RESID 81 (V): CB 31.260 31.260 31.096 0.164 RESID 81 (V): H 7.730 7.730 8.262 -0.532 RESID 82 (E): N 120.620 120.620 119.797 0.823 RESID 82 (E): CA 56.320 56.320 59.616 -3.296 RESID 82 (E): CB 27.930 27.930 29.361 -1.431 RESID 82 (E): H 7.920 7.920 8.659 -0.739 RESID 83 (S): N 116.240 116.240 115.622 0.618 RESID 83 (S): CA 59.250 59.250 61.740 -2.490 RESID 83 (S): CB 63.160 63.160 62.765 0.395 RESID 83 (S): H 7.960 7.960 8.093 -0.133 RESID 84 (E): N 123.280 123.280 121.947 1.333 RESID 84 (E): HA 4.080 4.080 3.990 0.090 RESID 84 (E): CA 57.860 57.860 60.077 -2.217 RESID 84 (E): CB 28.190 28.190 29.660 -1.470 RESID 84 (E): H 8.470 8.470 8.058 0.412 RESID 85 (K): N 118.650 118.650 119.052 -0.402 RESID 85 (K): HA 4.100 4.100 4.105 -0.005 RESID 85 (K): CA 57.780 57.780 59.181 -1.401 RESID 85 (K): CB 31.380 31.380 32.368 -0.988 RESID 85 (K): H 7.940 7.940 8.223 -0.282 RESID 86 (C): N 117.070 117.070 119.318 -2.248 RESID 86 (C): CA 60.910 60.910 63.977 -3.067 RESID 86 (C): CB 26.740 26.740 26.972 -0.232 RESID 86 (C): H 7.840 7.840 8.124 -0.284 RESID 87 (N): N 119.370 119.370 118.773 0.597 RESID 87 (N): HA 4.130 4.130 4.622 -0.492 RESID 87 (N): CA 55.750 55.750 56.659 -0.909 RESID 87 (N): CB 38.050 38.050 38.408 -0.358 RESID 87 (N): H 8.110 8.110 8.632 -0.522 RESID 88 (N): N 117.570 117.570 119.574 -2.004 RESID 88 (N): HA 4.280 4.280 4.524 -0.244 RESID 88 (N): CA 55.190 55.190 56.337 -1.147 RESID 88 (N): CB 37.400 37.400 38.499 -1.099 RESID 88 (N): H 8.280 8.280 8.244 0.036 RESID 89 (L): N 121.940 121.940 122.107 -0.167 RESID 89 (L): HA 4.070 4.070 4.013 0.057 RESID 89 (L): CA 57.580 57.580 58.783 -1.203 RESID 89 (L): CB 40.490 40.490 42.076 -1.586 RESID 89 (L): H 7.790 7.790 8.466 -0.676 RESID 90 (W): N 119.220 119.220 120.547 -1.327 RESID 90 (W): CA 59.120 59.120 60.167 -1.048 RESID 90 (W): CB 28.800 28.800 29.608 -0.808 RESID 90 (W): H 7.850 7.850 8.154 -0.304 RESID 91 (L): N 117.870 117.870 120.845 -2.975 RESID 91 (L): CA 57.300 57.300 57.993 -0.693 RESID 91 (L): CB 40.610 40.610 41.906 -1.296 RESID 91 (L): H 7.920 7.920 8.312 -0.392 RESID 92 (F): N 121.280 121.280 118.031 3.249 RESID 92 (F): CA 60.390 60.390 61.683 -1.293 RESID 92 (F): CB 37.980 37.980 38.623 -0.644 RESID 92 (F): H 7.860 7.860 8.363 -0.503 RESID 93 (L): N 119.860 119.860 120.952 -1.092 RESID 93 (L): CA 56.860 56.860 58.267 -1.407 RESID 93 (L): CB 40.550 40.550 41.908 -1.358 RESID 93 (L): H 7.980 7.980 8.733 -0.753 RESID 94 (E): N 114.660 114.660 117.056 -2.396 RESID 94 (E): HA 3.810 3.810 3.683 0.127 RESID 94 (E): CA 57.210 57.210 58.493 -1.283 RESID 94 (E): CB 28.470 28.470 29.204 -0.734 RESID 94 (E): H 7.890 7.890 7.638 0.252 RESID 95 (T): N 108.260 108.260 111.440 -3.180 RESID 95 (T): CA 62.150 62.150 62.555 -0.405 RESID 95 (T): CB 70.810 70.810 69.660 1.150 RESID 95 (T): H 7.690 7.690 7.578 0.112 RESID 96 (G): N 112.220 112.220 109.576 2.644 RESID 96 (G): CA 45.410 45.410 44.790 0.620 RESID 96 (G): H 8.240 8.240 7.543 0.697 RESID 97 (Q): N 117.950 117.950 120.623 -2.673 RESID 97 (Q): HA 4.200 4.200 4.312 -0.112 RESID 97 (Q): CA 54.430 54.430 55.332 -0.902 RESID 97 (Q): CB 29.910 29.910 28.538 1.372 RESID 97 (Q): H 7.640 7.640 8.232 -0.592 RESID 98 (L): N 123.810 123.810 127.027 -3.217 RESID 98 (L): HA 4.360 4.360 4.406 -0.046 RESID 98 (L): CA 52.650 52.650 53.751 -1.101 RESID 98 (L): CB 40.460 40.460 41.849 -1.389 RESID 98 (L): H 8.270 8.270 7.946 0.324 RESID 99 (P): CA 63.180 63.180 62.069 1.111 RESID 99 (P): CB 30.840 30.840 32.584 -1.744 RESID 100 (K): N 120.630 120.630 119.033 1.597 RESID 100 (K): CA 55.730 55.730 58.301 -2.571 RESID 100 (K): CB 32.280 32.280 32.517 -0.237 RESID 100 (K): H 8.090 8.090 8.369 -0.279 RESID 101 (D): N 120.920 120.920 117.836 3.084 RESID 101 (D): HA 4.190 4.190 4.746 -0.556 RESID 101 (D): CA 54.000 54.000 54.185 -0.185 RESID 101 (D): CB 40.330 40.330 41.301 -0.971 RESID 101 (D): H 8.190 8.190 7.995 0.195 RESID 102 (R): N 122.210 122.210 124.645 -2.435 RESID 102 (R): CA 55.590 55.590 56.859 -1.269 RESID 102 (R): CB 29.630 29.630 31.181 -1.551 RESID 102 (R): H 8.130 8.130 8.352 -0.222 RESID 103 (S): N 117.230 117.230 118.218 -0.988 RESID 103 (S): HA 4.280 4.280 4.531 -0.251 RESID 103 (S): CA 58.470 58.470 58.360 0.110 RESID 103 (S): CB 63.080 63.080 63.673 -0.593 RESID 103 (S): H 8.290 8.290 8.522 -0.232 RESID 104 (T): N 115.430 115.430 120.381 -4.951 RESID 104 (T): CA 61.570 61.570 63.605 -2.035 RESID 104 (T): CB 69.030 69.030 68.983 0.047 RESID 104 (T): H 8.020 8.020 8.298 -0.278 RESID 105 (D): N 122.780 122.780 124.292 -1.512 RESID 105 (D): CA 54.210 54.210 53.835 0.375 RESID 105 (D): CB 40.380 40.380 41.987 -1.607 RESID 105 (D): H 8.120 8.120 7.961 0.159 RESID 106 (Q): N 120.960 120.960 118.816 2.144 RESID 106 (Q): CA 55.420 55.420 56.627 -1.207 RESID 106 (Q): CB 28.310 28.310 30.746 -2.436 RESID 106 (Q): H 8.140 8.140 8.395 -0.255 RESID 107 (R): N 123.010 123.010 122.936 0.074 RESID 107 (R): HA 4.210 4.210 4.578 -0.368 RESID 107 (R): CA 55.560 55.560 56.320 -0.760 RESID 107 (R): CB 29.920 29.920 30.614 -0.694 RESID 107 (R): H 8.180 8.180 8.671 -0.491 N HA C CA CB H RESID 3 (N): -2.089 -0.862 ----- -0.012 -1.897 -0.168 RESID 4 (L): 1.872 -0.004 ----- -2.146 -0.235 -0.227 RESID 5 (G): 1.515 ----- ----- 1.194 ----- 0.161 RESID 6 (L): -1.871 -0.495 ----- 1.007 -1.537 -0.402 RESID 7 (S): -0.753 -0.050 ----- -1.661 -0.900 -0.149 RESID 8 (R): 0.247 0.088 ----- -1.900 -0.042 -0.236 RESID 9 (V): -1.633 0.502 ----- -2.295 -0.419 -0.172 RESID 10 (D): -0.508 ----- ----- -2.451 -2.757 -0.069 RESID 11 (D): 0.456 ----- ----- -3.540 -2.924 -0.293 RESID 12 (A): -2.273 ----- ----- -1.009 6.252 -0.211 RESID 13 (V): -1.186 0.506 ----- -1.001 0.061 -0.124 RESID 14 (A): -0.179 0.024 ----- -1.198 -0.447 -0.070 RESID 15 (A): 0.529 ----- ----- -0.715 -0.820 -0.359 RESID 16 (K): -0.619 -0.207 ----- -1.017 -0.130 0.062 RESID 17 (H): -2.578 -0.767 ----- 0.161 -2.178 0.528 RESID 18 (P): ----- ----- ----- 0.972 -2.212 ----- RESID 19 (G): 1.009 ----- ----- 0.424 ----- 0.729 RESID 20 (L): -3.304 -0.256 ----- -1.366 ----- -0.882 RESID 21 (G): 0.846 ----- ----- -0.259 ----- 0.086 RESID 22 (E): -0.777 -0.115 ----- -1.346 -1.453 -0.234 RESID 23 (Y): 1.454 ----- ----- -1.411 -0.300 -1.115 RESID 24 (A): -0.245 0.227 ----- -0.703 ----- 0.001 RESID 25 (A): -1.482 ----- ----- -0.886 ----- -0.109 RESID 26 (C): -0.383 ----- ----- -2.328 -0.364 -0.385 RESID 27 (Q): -2.009 ----- ----- -3.426 ----- -0.420 RESID 28 (S): -0.648 -0.274 ----- -1.231 ----- -0.441 RESID 29 (H): -0.483 ----- ----- -1.829 -2.997 -0.255 RESID 30 (A): 0.895 ----- ----- -0.559 -0.925 -0.309 RESID 31 (F): -0.405 ----- ----- -0.789 -0.823 -0.343 RESID 32 (M): -1.016 0.092 ----- -1.071 -1.319 -0.363 RESID 33 (K): -0.855 -0.061 ----- -0.678 -1.351 -0.262 RESID 34 (G): 1.459 ----- ----- -0.517 ----- -0.395 RESID 35 (V): 0.688 0.625 ----- 1.224 -0.987 -0.135 RESID 36 (F): -0.626 ----- ----- -0.367 -0.939 0.047 RESID 37 (T): 0.844 0.266 ----- -0.124 -0.418 -0.046 RESID 38 (F): 2.556 0.117 ----- -0.523 1.834 -0.018 RESID 39 (V): 0.268 0.514 ----- 1.304 -1.008 0.247 RESID 40 (T): -3.960 0.234 ----- -2.215 -0.358 0.113 RESID 41 (G): 2.830 ----- ----- 0.066 ----- -0.569 RESID 42 (T): 3.195 ----- ----- 1.066 0.998 -0.098 RESID 43 (G): -1.565 ----- ----- -0.105 ----- -0.487 RESID 44 (M): -1.063 0.082 ----- -1.101 -0.376 -0.405 RESID 45 (A): 0.498 ----- ----- -0.757 -0.409 0.201 RESID 46 (F): -0.563 -0.308 ----- -1.024 -0.201 -0.184 RESID 47 (G): -1.439 ----- ----- -0.616 ----- -0.488 RESID 48 (L): -0.950 0.029 ----- -0.237 -0.962 -0.002 RESID 49 (Q): 0.351 -0.054 ----- -0.359 -1.349 -0.085 RESID 50 (M): -1.469 -0.235 ----- -0.561 -5.338 -0.362 RESID 51 (F): -0.510 ----- ----- -0.718 -0.612 -0.445 RESID 52 (I): -1.535 0.076 ----- -0.864 -1.657 -0.150 RESID 53 (Q): -2.069 ----- ----- -1.173 -0.658 -0.248 RESID 54 (R): -0.825 -0.236 ----- -1.053 -1.066 -0.176 RESID 55 (K): 0.320 -0.173 ----- -1.871 -0.515 0.338 RESID 56 (F): 0.640 ----- ----- 0.441 -0.943 0.307 RESID 57 (P): ----- ----- ----- -1.178 -1.171 ----- RESID 58 (Y): -0.661 ----- ----- 0.492 0.558 -0.162 RESID 59 (P): ----- ----- ----- -1.526 1.157 ----- RESID 60 (L): 1.252 ----- ----- -0.906 -0.824 -0.038 RESID 61 (Q): 0.539 ----- ----- -1.105 ----- -0.364 RESID 62 (W): -0.746 ----- ----- -1.652 -0.586 -0.635 RESID 63 (S): -2.513 ----- ----- -1.154 ----- -0.060 RESID 64 (L): 0.935 ----- ----- -0.748 -0.987 -0.940 RESID 65 (L): -1.101 -0.049 ----- -0.611 -1.124 -1.111 RESID 66 (V): -2.359 0.343 ----- 1.110 0.014 -0.286 RESID 67 (A): -1.867 -0.177 ----- -0.512 -0.898 -0.580 RESID 68 (V): -0.732 0.079 ----- -2.119 -1.082 0.062 RESID 69 (V): 0.787 0.637 ----- -0.363 0.166 -0.358 RESID 70 (A): 0.830 -0.257 ----- -0.439 -0.631 0.086 RESID 71 (G): -3.382 ----- ----- -0.594 ----- -0.041 RESID 72 (S): 0.149 ----- ----- -0.452 -0.234 -0.137 RESID 73 (V): -0.873 ----- ----- -1.083 -1.083 -0.146 RESID 74 (V): 0.133 ----- ----- -0.179 0.220 -0.586 RESID 75 (S): -1.347 -0.087 ----- -0.737 -0.702 -0.178 RESID 76 (Y): -1.160 ----- ----- -0.954 -0.284 -0.702 RESID 77 (G): 0.002 ----- ----- -0.755 ----- -0.282 RESID 78 (V): -2.821 0.424 ----- -1.664 ----- -0.483 RESID 79 (T): -3.821 ----- ----- -2.645 0.443 -0.702 RESID 80 (R): -1.324 -0.009 ----- -2.347 -0.666 -0.283 RESID 81 (V): 0.778 0.039 ----- -3.474 0.164 -0.532 RESID 82 (E): 0.823 ----- ----- -3.296 -1.431 -0.739 RESID 83 (S): 0.618 ----- ----- -2.490 0.395 -0.133 RESID 84 (E): 1.333 0.090 ----- -2.217 -1.470 0.412 RESID 85 (K): -0.402 -0.005 ----- -1.401 -0.988 -0.282 RESID 86 (C): -2.248 ----- ----- -3.067 -0.232 -0.284 RESID 87 (N): 0.597 -0.492 ----- -0.909 -0.358 -0.522 RESID 88 (N): -2.004 -0.244 ----- -1.147 -1.099 0.036 RESID 89 (L): -0.167 0.057 ----- -1.203 -1.586 -0.676 RESID 90 (W): -1.327 ----- ----- -1.048 -0.808 -0.304 RESID 91 (L): -2.975 ----- ----- -0.693 -1.296 -0.392 RESID 92 (F): 3.249 ----- ----- -1.293 -0.644 -0.503 RESID 93 (L): -1.092 ----- ----- -1.407 -1.358 -0.753 RESID 94 (E): -2.396 0.127 ----- -1.283 -0.734 0.252 RESID 95 (T): -3.180 ----- ----- -0.405 1.150 0.112 RESID 96 (G): 2.644 ----- ----- 0.620 ----- 0.697 RESID 97 (Q): -2.673 -0.112 ----- -0.902 1.372 -0.592 RESID 98 (L): -3.217 -0.046 ----- -1.101 -1.389 0.324 RESID 99 (P): ----- ----- ----- 1.111 -1.744 ----- RESID 100 (K): 1.597 ----- ----- -2.571 -0.237 -0.279 RESID 101 (D): 3.084 -0.556 ----- -0.185 -0.971 0.195 RESID 102 (R): -2.435 ----- ----- -1.269 -1.551 -0.222 RESID 103 (S): -0.988 -0.251 ----- 0.110 -0.593 -0.232 RESID 104 (T): -4.951 ----- ----- -2.035 0.047 -0.278 RESID 105 (D): -1.512 ----- ----- 0.375 -1.607 0.159 RESID 106 (Q): 2.144 ----- ----- -1.207 -2.436 -0.255 RESID 107 (R): 0.074 -0.368 ----- -0.760 -0.694 -0.491 DATA CS_STAT_INFO N RMS: 1.737 ppm Count: 102 Average Difference: 0.542 +/- 1.658 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 70 Average Difference: 0.005 +/- 0.284 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: 1.398 ppm Count: 106 Average Difference: 0.934 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 88 Average Difference: 0.720 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 102 Average Difference: 0.222 +/- 0.334 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 121.371 0.219 RESID 2 (V): CA 61.600 61.600 62.029 -0.429 RESID 2 (V): CB 31.900 31.900 33.014 -1.114 RESID 2 (V): H 8.010 8.010 8.411 -0.401 RESID 3 (N): N 122.520 122.520 123.743 -1.223 RESID 3 (N): HA 4.020 4.020 4.904 -0.884 RESID 3 (N): CA 52.640 52.640 52.904 -0.264 RESID 3 (N): CB 38.330 38.330 38.806 -0.476 RESID 3 (N): H 8.360 8.360 8.578 -0.218 RESID 4 (L): N 123.830 123.830 121.866 1.964 RESID 4 (L): HA 4.220 4.220 3.725 0.495 RESID 4 (L): CA 54.620 54.620 56.959 -2.340 RESID 4 (L): CB 41.680 41.680 41.318 0.362 RESID 4 (L): H 8.220 8.220 8.800 -0.580 RESID 5 (G): N 106.810 106.810 105.489 1.321 RESID 5 (G): CA 45.800 45.800 45.367 0.433 RESID 5 (G): H 8.030 8.030 8.101 -0.071 RESID 6 (L): N 120.820 120.820 123.520 -2.700 RESID 6 (L): HA 4.050 4.050 4.170 -0.120 RESID 6 (L): CA 55.990 55.990 58.095 -2.105 RESID 6 (L): CB 40.800 40.800 41.963 -1.163 RESID 6 (L): H 8.030 8.030 8.581 -0.551 RESID 7 (S): N 115.540 115.540 113.747 1.793 RESID 7 (S): HA 4.100 4.100 4.149 -0.049 RESID 7 (S): CA 60.580 60.580 61.822 -1.242 RESID 7 (S): CB 62.060 62.060 62.661 -0.601 RESID 7 (S): H 8.360 8.360 8.245 0.115 RESID 8 (R): N 120.690 120.690 122.235 -1.545 RESID 8 (R): HA 4.160 4.160 4.065 0.095 RESID 8 (R): CA 57.350 57.350 59.614 -2.264 RESID 8 (R): CB 29.230 29.230 29.967 -0.737 RESID 8 (R): H 7.830 7.830 8.322 -0.492 RESID 9 (V): N 119.330 119.330 119.884 -0.554 RESID 9 (V): HA 4.170 4.170 3.557 0.613 RESID 9 (V): CA 64.720 64.720 67.133 -2.413 RESID 9 (V): CB 30.900 30.900 31.652 -0.752 RESID 9 (V): H 7.620 7.620 8.504 -0.884 RESID 10 (D): N 119.520 119.520 119.465 0.055 RESID 10 (D): CA 54.960 54.960 57.554 -2.594 RESID 10 (D): CB 37.800 37.800 40.651 -2.851 RESID 10 (D): H 8.180 8.180 8.262 -0.082 RESID 11 (D): N 121.550 121.550 120.755 0.795 RESID 11 (D): CA 54.440 54.440 58.048 -3.608 RESID 11 (D): CB 37.840 37.840 41.057 -3.217 RESID 11 (D): H 7.950 7.950 8.152 -0.202 RESID 12 (A): N 120.220 120.220 123.068 -2.848 RESID 12 (A): CA 54.370 54.370 55.435 -1.065 RESID 12 (A): CB 24.730 24.730 18.474 6.256 RESID 12 (A): H 8.090 8.090 8.403 -0.313 RESID 13 (V): N 116.910 116.910 118.547 -1.637 RESID 13 (V): HA 4.140 4.140 3.669 0.471 RESID 13 (V): CA 64.900 64.900 65.256 -0.356 RESID 13 (V): CB 31.000 31.000 30.809 0.191 RESID 13 (V): H 7.980 7.980 8.173 -0.193 RESID 14 (A): N 122.200 122.200 122.296 -0.096 RESID 14 (A): HA 4.020 4.020 4.157 -0.137 RESID 14 (A): CA 53.800 53.800 55.079 -1.279 RESID 14 (A): CB 17.790 17.790 18.302 -0.512 RESID 14 (A): H 8.030 8.030 8.038 -0.008 RESID 15 (A): N 118.600 118.600 119.657 -1.057 RESID 15 (A): CA 53.230 53.230 54.073 -0.843 RESID 15 (A): CB 18.010 18.010 18.581 -0.571 RESID 15 (A): H 7.530 7.530 8.451 -0.921 RESID 16 (K): N 115.820 115.820 116.767 -0.947 RESID 16 (K): HA 4.080 4.080 4.231 -0.151 RESID 16 (K): CA 55.670 55.670 56.883 -1.213 RESID 16 (K): CB 32.640 32.640 33.159 -0.519 RESID 16 (K): H 7.490 7.490 7.549 -0.059 RESID 17 (H): N 116.790 116.790 118.814 -2.024 RESID 17 (H): HA 4.100 4.100 4.873 -0.773 RESID 17 (H): CA 52.820 52.820 52.978 -0.158 RESID 17 (H): CB 28.400 28.400 30.266 -1.866 RESID 17 (H): H 8.130 8.130 7.673 0.458 RESID 18 (P): CA 63.800 63.800 62.111 1.689 RESID 18 (P): CB 30.800 30.800 32.460 -1.660 RESID 19 (G): N 110.260 110.260 108.880 1.380 RESID 19 (G): CA 45.490 45.490 45.411 0.079 RESID 19 (G): H 8.730 8.730 7.869 0.861 RESID 20 (L): N 122.650 122.650 122.464 0.186 RESID 20 (L): HA 4.090 4.090 4.189 -0.099 RESID 20 (L): CA 57.060 57.060 57.562 -0.502 RESID 20 (L): H 7.980 7.980 8.283 -0.303 RESID 21 (G): N 107.000 107.000 107.472 -0.472 RESID 21 (G): CA 46.710 46.710 46.799 -0.089 RESID 21 (G): H 8.570 8.570 8.398 0.172 RESID 22 (E): N 121.610 121.610 122.391 -0.781 RESID 22 (E): HA 3.990 3.990 4.253 -0.263 RESID 22 (E): CA 58.280 58.280 59.548 -1.268 RESID 22 (E): CB 28.010 28.010 29.715 -1.705 RESID 22 (E): H 8.100 8.100 8.440 -0.340 RESID 23 (Y): N 120.870 120.870 119.514 1.356 RESID 23 (Y): CA 60.380 60.380 61.521 -1.141 RESID 23 (Y): CB 37.750 37.750 38.187 -0.437 RESID 23 (Y): H 7.910 7.910 9.268 -1.358 RESID 24 (A): N 121.420 121.420 121.780 -0.360 RESID 24 (A): HA 4.140 4.140 3.959 0.181 RESID 24 (A): CA 54.260 54.260 54.710 -0.450 RESID 24 (A): H 8.410 8.410 8.397 0.013 RESID 25 (A): N 120.220 120.220 122.421 -2.201 RESID 25 (A): CA 54.370 54.370 54.786 -0.416 RESID 25 (A): H 8.090 8.090 8.125 -0.035 RESID 26 (C): N 116.760 116.760 117.281 -0.521 RESID 26 (C): CA 61.180 61.180 62.984 -1.804 RESID 26 (C): CB 26.390 26.390 27.080 -0.690 RESID 26 (C): H 7.950 7.950 8.599 -0.649 RESID 27 (Q): N 118.690 118.690 120.475 -1.785 RESID 27 (Q): CA 55.970 55.970 58.514 -2.545 RESID 27 (Q): H 8.060 8.060 8.342 -0.282 RESID 28 (S): N 115.490 115.490 116.298 -0.808 RESID 28 (S): HA 3.990 3.990 4.079 -0.089 RESID 28 (S): CA 61.110 61.110 61.542 -0.432 RESID 28 (S): H 7.980 7.980 8.140 -0.160 RESID 29 (H): N 120.880 120.880 122.761 -1.881 RESID 29 (H): CA 58.190 58.190 60.104 -1.914 RESID 29 (H): CB 27.460 27.460 30.404 -2.944 RESID 29 (H): H 8.180 8.180 8.301 -0.121 RESID 30 (A): N 122.920 122.920 121.248 1.672 RESID 30 (A): CA 54.560 54.560 55.013 -0.452 RESID 30 (A): CB 17.490 17.490 18.200 -0.710 RESID 30 (A): H 8.040 8.040 8.294 -0.254 RESID 31 (F): N 119.340 119.340 119.630 -0.290 RESID 31 (F): CA 60.370 60.370 60.991 -0.621 RESID 31 (F): CB 38.520 38.520 39.327 -0.807 RESID 31 (F): H 8.230 8.230 8.199 0.031 RESID 32 (M): N 118.110 118.110 120.325 -2.215 RESID 32 (M): HA 4.050 4.050 3.932 0.118 RESID 32 (M): CA 58.280 58.280 59.709 -1.429 RESID 32 (M): CB 31.090 31.090 32.509 -1.419 RESID 32 (M): H 8.120 8.120 8.413 -0.293 RESID 33 (K): N 119.040 119.040 118.654 0.386 RESID 33 (K): HA 3.930 3.930 3.894 0.036 RESID 33 (K): CA 59.040 59.040 59.448 -0.408 RESID 33 (K): CB 30.990 30.990 32.257 -1.266 RESID 33 (K): H 7.970 7.970 8.039 -0.069 RESID 34 (G): N 108.840 108.840 107.388 1.452 RESID 34 (G): CA 46.610 46.610 47.174 -0.564 RESID 34 (G): H 8.030 8.030 7.995 0.035 RESID 35 (V): N 122.910 122.910 121.993 0.917 RESID 35 (V): HA 4.220 4.220 3.592 0.628 RESID 35 (V): CA 66.310 66.310 65.241 1.069 RESID 35 (V): CB 30.560 30.560 31.535 -0.975 RESID 35 (V): H 8.090 8.090 8.088 0.002 RESID 36 (F): N 120.020 120.020 120.758 -0.738 RESID 36 (F): CA 61.350 61.350 61.891 -0.541 RESID 36 (F): CB 38.090 38.090 38.588 -0.498 RESID 36 (F): H 8.350 8.350 8.279 0.071 RESID 37 (T): N 116.980 116.980 115.985 0.995 RESID 37 (T): HA 4.050 4.050 3.910 0.140 RESID 37 (T): CA 66.000 66.000 67.476 -1.476 RESID 37 (T): CB 68.270 68.270 68.849 -0.579 RESID 37 (T): H 8.520 8.520 8.229 0.291 RESID 38 (F): N 123.090 123.090 120.480 2.610 RESID 38 (F): HA 4.360 4.360 4.144 0.216 RESID 38 (F): CA 61.140 61.140 61.369 -0.229 RESID 38 (F): CB 41.200 41.200 39.041 2.159 RESID 38 (F): H 8.010 8.010 8.046 -0.036 RESID 39 (V): N 117.280 117.280 119.606 -2.326 RESID 39 (V): HA 4.210 4.210 3.706 0.504 RESID 39 (V): CA 66.000 66.000 66.038 -0.038 RESID 39 (V): CB 30.860 30.860 30.741 0.119 RESID 39 (V): H 8.530 8.530 8.738 -0.208 RESID 40 (T): N 109.470 109.470 114.567 -5.097 RESID 40 (T): HA 4.060 4.060 4.062 -0.002 RESID 40 (T): CA 63.390 63.390 65.392 -2.002 RESID 40 (T): CB 68.650 68.650 68.285 0.365 RESID 40 (T): H 7.700 7.700 8.041 -0.341 RESID 41 (G): N 110.770 110.770 108.341 2.429 RESID 41 (G): CA 45.580 45.580 45.469 0.111 RESID 41 (G): H 7.700 7.700 7.896 -0.196 RESID 42 (T): N 114.520 114.520 116.683 -2.163 RESID 42 (T): CA 63.300 63.300 61.191 2.109 RESID 42 (T): CB 69.490 69.490 68.684 0.806 RESID 42 (T): H 7.720 7.720 7.602 0.118 RESID 43 (G): N 109.540 109.540 109.820 -0.280 RESID 43 (G): CA 46.250 46.250 46.598 -0.348 RESID 43 (G): H 8.110 8.110 7.824 0.286 RESID 44 (M): N 120.240 120.240 121.061 -0.821 RESID 44 (M): HA 4.100 4.100 4.082 0.018 RESID 44 (M): CA 57.700 57.700 58.785 -1.085 RESID 44 (M): CB 32.030 32.030 32.473 -0.443 RESID 44 (M): H 7.730 7.730 7.993 -0.263 RESID 45 (A): N 121.560 121.560 121.127 0.433 RESID 45 (A): CA 54.440 54.440 55.116 -0.676 RESID 45 (A): CB 17.400 17.400 17.908 -0.508 RESID 45 (A): H 7.950 7.950 8.233 -0.283 RESID 46 (F): N 118.260 118.260 119.485 -1.225 RESID 46 (F): HA 3.930 3.930 4.208 -0.278 RESID 46 (F): CA 59.820 59.820 60.778 -0.958 RESID 46 (F): CB 38.260 38.260 38.960 -0.700 RESID 46 (F): H 7.860 7.860 7.925 -0.065 RESID 47 (G): N 107.300 107.300 107.762 -0.462 RESID 47 (G): CA 46.560 46.560 47.100 -0.540 RESID 47 (G): H 8.200 8.200 8.462 -0.262 RESID 48 (L): N 121.920 121.920 123.504 -1.584 RESID 48 (L): HA 4.040 4.040 4.080 -0.040 RESID 48 (L): CA 57.580 57.580 58.152 -0.572 RESID 48 (L): CB 40.790 40.790 42.116 -1.326 RESID 48 (L): H 8.180 8.180 8.391 -0.211 RESID 49 (Q): N 118.270 118.270 118.014 0.256 RESID 49 (Q): HA 3.830 3.830 3.984 -0.154 RESID 49 (Q): CA 58.880 58.880 58.450 0.430 RESID 49 (Q): CB 27.240 27.240 28.327 -1.087 RESID 49 (Q): H 8.080 8.080 8.308 -0.228 RESID 50 (M): N 117.630 117.630 121.364 -3.734 RESID 50 (M): HA 4.010 4.010 4.232 -0.222 RESID 50 (M): CA 57.730 57.730 58.408 -0.678 RESID 50 (M): CB 27.160 27.160 32.639 -5.479 RESID 50 (M): H 7.880 7.880 8.044 -0.164 RESID 51 (F): N 119.550 119.550 119.083 0.467 RESID 51 (F): CA 60.850 60.850 61.478 -0.628 RESID 51 (F): CB 38.720 38.720 39.246 -0.526 RESID 51 (F): H 7.890 7.890 8.304 -0.414 RESID 52 (I): N 117.950 117.950 117.113 0.837 RESID 52 (I): HA 4.050 4.050 4.005 0.045 RESID 52 (I): CA 63.560 63.560 63.839 -0.279 RESID 52 (I): CB 36.810 36.810 38.538 -1.728 RESID 52 (I): H 8.110 8.110 8.102 0.008 RESID 53 (Q): N 117.360 117.360 120.330 -2.970 RESID 53 (Q): CA 57.200 57.200 58.649 -1.449 RESID 53 (Q): CB 27.870 27.870 28.414 -0.544 RESID 53 (Q): H 7.930 7.930 8.172 -0.242 RESID 54 (R): N 116.840 116.840 118.625 -1.785 RESID 54 (R): HA 3.950 3.950 4.218 -0.268 RESID 54 (R): CA 56.480 56.480 58.058 -1.578 RESID 54 (R): CB 28.970 28.970 30.024 -1.054 RESID 54 (R): H 7.540 7.540 7.887 -0.347 RESID 55 (K): N 117.900 117.900 117.350 0.550 RESID 55 (K): HA 4.080 4.080 4.265 -0.185 RESID 55 (K): CA 55.030 55.030 57.496 -2.466 RESID 55 (K): CB 32.010 32.010 32.892 -0.882 RESID 55 (K): H 7.660 7.660 7.386 0.274 RESID 56 (F): N 121.060 121.060 120.299 0.761 RESID 56 (F): CA 55.190 55.190 55.575 -0.385 RESID 56 (F): CB 38.970 38.970 39.873 -0.903 RESID 56 (F): H 8.080 8.080 7.910 0.170 RESID 57 (P): CA 62.390 62.390 63.793 -1.403 RESID 57 (P): CB 30.580 30.580 32.000 -1.420 RESID 58 (Y): N 120.240 120.240 120.237 0.003 RESID 58 (Y): CA 55.770 55.770 55.027 0.743 RESID 58 (Y): CB 40.220 40.220 39.828 0.392 RESID 58 (Y): H 7.700 7.700 7.928 -0.228 RESID 59 (P): CA 62.130 62.130 63.789 -1.659 RESID 59 (P): CB 33.340 33.340 32.221 1.119 RESID 60 (L): N 122.210 122.210 114.228 7.982 RESID 60 (L): CA 54.250 54.250 53.593 0.657 RESID 60 (L): CB 41.470 41.470 43.434 -1.964 RESID 60 (L): H 7.880 7.880 7.642 0.238 RESID 61 (Q): N 122.470 122.470 122.060 0.410 RESID 61 (Q): CA 54.170 54.170 55.002 -0.832 RESID 61 (Q): H 7.970 7.970 8.490 -0.520 RESID 62 (W): N 124.590 124.590 123.711 0.879 RESID 62 (W): CA 59.830 59.830 60.257 -0.427 RESID 62 (W): CB 28.800 28.800 29.265 -0.465 RESID 62 (W): H 8.240 8.240 8.904 -0.664 RESID 63 (S): N 113.320 113.320 114.740 -1.420 RESID 63 (S): CA 61.100 61.100 62.557 -1.457 RESID 63 (S): H 8.410 8.410 7.806 0.604 RESID 64 (L): N 123.230 123.230 121.223 2.007 RESID 64 (L): CA 56.880 56.880 57.615 -0.735 RESID 64 (L): CB 40.830 40.830 41.086 -0.256 RESID 64 (L): H 7.230 7.230 8.066 -0.836 RESID 65 (L): N 119.400 119.400 120.527 -1.127 RESID 65 (L): HA 3.890 3.890 4.065 -0.175 RESID 65 (L): CA 57.580 57.580 58.114 -0.534 RESID 65 (L): CB 40.710 40.710 41.864 -1.154 RESID 65 (L): H 7.510 7.510 8.629 -1.119 RESID 66 (V): N 116.950 116.950 119.269 -2.319 RESID 66 (V): HA 3.960 3.960 3.502 0.458 RESID 66 (V): CA 66.260 66.260 66.686 -0.426 RESID 66 (V): CB 30.570 30.570 31.318 -0.748 RESID 66 (V): H 7.950 7.950 8.137 -0.187 RESID 67 (A): N 120.650 120.650 122.487 -1.837 RESID 67 (A): HA 4.000 4.000 4.070 -0.070 RESID 67 (A): CA 54.780 54.780 55.146 -0.366 RESID 67 (A): CB 17.440 17.440 18.257 -0.817 RESID 67 (A): H 7.450 7.450 7.880 -0.430 RESID 68 (V): N 118.440 118.440 118.474 -0.034 RESID 68 (V): HA 3.750 3.750 3.536 0.214 RESID 68 (V): CA 65.250 65.250 67.205 -1.955 RESID 68 (V): CB 30.850 30.850 32.171 -1.321 RESID 68 (V): H 7.960 7.960 7.817 0.143 RESID 69 (V): N 120.800 120.800 119.827 0.973 RESID 69 (V): HA 4.220 4.220 3.529 0.691 RESID 69 (V): CA 66.020 66.020 67.050 -1.030 RESID 69 (V): CB 30.850 30.850 31.439 -0.589 RESID 69 (V): H 8.080 8.080 8.432 -0.352 RESID 70 (A): N 121.740 121.740 120.923 0.817 RESID 70 (A): HA 3.920 3.920 4.126 -0.206 RESID 70 (A): CA 54.920 54.920 55.470 -0.550 RESID 70 (A): CB 17.620 17.620 18.040 -0.420 RESID 70 (A): H 8.660 8.660 8.552 0.108 RESID 71 (G): N 103.450 103.450 106.164 -2.714 RESID 71 (G): CA 46.300 46.300 46.980 -0.680 RESID 71 (G): H 8.010 8.010 8.184 -0.174 RESID 72 (S): N 118.160 118.160 117.462 0.698 RESID 72 (S): CA 61.260 61.260 61.536 -0.277 RESID 72 (S): CB 62.870 62.870 62.862 0.008 RESID 72 (S): H 7.870 7.870 7.838 0.032 RESID 73 (V): N 121.340 121.340 122.755 -1.415 RESID 73 (V): CA 65.750 65.750 66.046 -0.296 RESID 73 (V): CB 30.740 30.740 31.986 -1.246 RESID 73 (V): H 8.050 8.050 8.044 0.006 RESID 74 (V): N 118.680 118.680 119.182 -0.502 RESID 74 (V): CA 65.770 65.770 66.961 -1.191 RESID 74 (V): CB 30.740 30.740 31.391 -0.651 RESID 74 (V): H 7.880 7.880 8.676 -0.796 RESID 75 (S): N 114.750 114.750 116.300 -1.550 RESID 75 (S): HA 4.100 4.100 4.244 -0.144 RESID 75 (S): CA 60.870 60.870 61.954 -1.084 RESID 75 (S): CB 62.340 62.340 62.879 -0.539 RESID 75 (S): H 7.870 7.870 7.937 -0.067 RESID 76 (Y): N 121.110 121.110 122.734 -1.624 RESID 76 (Y): CA 60.050 60.050 61.103 -1.053 RESID 76 (Y): CB 37.980 37.980 38.483 -0.503 RESID 76 (Y): H 7.860 7.860 8.594 -0.734 RESID 77 (G): N 107.300 107.300 106.819 0.481 RESID 77 (G): CA 46.560 46.560 47.211 -0.651 RESID 77 (G): H 8.200 8.200 8.726 -0.526 RESID 78 (V): N 119.470 119.470 120.957 -1.487 RESID 78 (V): HA 4.170 4.170 3.731 0.439 RESID 78 (V): CA 64.650 64.650 65.550 -0.900 RESID 78 (V): H 8.140 8.140 8.625 -0.485 RESID 79 (T): N 112.100 112.100 116.727 -4.627 RESID 79 (T): CA 63.460 63.460 67.444 -3.984 RESID 79 (T): CB 68.650 68.650 68.645 0.005 RESID 79 (T): H 7.640 7.640 7.979 -0.339 RESID 80 (R): N 120.770 120.770 121.787 -1.017 RESID 80 (R): HA 4.160 4.160 4.000 0.160 RESID 80 (R): CA 56.790 56.790 59.768 -2.978 RESID 80 (R): CB 29.430 29.430 30.157 -0.727 RESID 80 (R): H 7.680 7.680 7.935 -0.255 RESID 81 (V): N 118.370 118.370 119.444 -1.074 RESID 81 (V): HA 3.920 3.920 3.566 0.354 RESID 81 (V): CA 63.340 63.340 67.391 -4.051 RESID 81 (V): CB 31.260 31.260 31.820 -0.560 RESID 81 (V): H 7.730 7.730 8.239 -0.509 RESID 82 (E): N 120.620 120.620 119.269 1.351 RESID 82 (E): CA 56.320 56.320 59.371 -3.051 RESID 82 (E): CB 27.930 27.930 28.623 -0.694 RESID 82 (E): H 7.920 7.920 8.523 -0.603 RESID 83 (S): N 116.240 116.240 117.066 -0.826 RESID 83 (S): CA 59.250 59.250 62.097 -2.847 RESID 83 (S): CB 63.160 63.160 62.897 0.263 RESID 83 (S): H 7.960 7.960 7.840 0.120 RESID 84 (E): N 123.280 123.280 121.272 2.008 RESID 84 (E): HA 4.080 4.080 3.938 0.142 RESID 84 (E): CA 57.860 57.860 59.546 -1.686 RESID 84 (E): CB 28.190 28.190 29.611 -1.421 RESID 84 (E): H 8.470 8.470 7.966 0.504 RESID 85 (K): N 118.650 118.650 119.222 -0.572 RESID 85 (K): HA 4.100 4.100 4.003 0.097 RESID 85 (K): CA 57.780 57.780 59.133 -1.353 RESID 85 (K): CB 31.380 31.380 32.264 -0.884 RESID 85 (K): H 7.940 7.940 8.074 -0.134 RESID 86 (C): N 117.070 117.070 118.314 -1.244 RESID 86 (C): CA 60.910 60.910 63.493 -2.583 RESID 86 (C): CB 26.740 26.740 26.443 0.297 RESID 86 (C): H 7.840 7.840 7.981 -0.141 RESID 87 (N): N 119.370 119.370 118.934 0.436 RESID 87 (N): HA 4.130 4.130 4.421 -0.291 RESID 87 (N): CA 55.750 55.750 56.924 -1.174 RESID 87 (N): CB 38.050 38.050 38.483 -0.433 RESID 87 (N): H 8.110 8.110 8.270 -0.160 RESID 88 (N): N 117.570 117.570 119.175 -1.605 RESID 88 (N): HA 4.280 4.280 4.443 -0.163 RESID 88 (N): CA 55.190 55.190 56.247 -1.057 RESID 88 (N): CB 37.400 37.400 38.394 -0.994 RESID 88 (N): H 8.280 8.280 8.284 -0.004 RESID 89 (L): N 121.940 121.940 122.457 -0.517 RESID 89 (L): HA 4.070 4.070 3.825 0.245 RESID 89 (L): CA 57.580 57.580 58.793 -1.213 RESID 89 (L): CB 40.490 40.490 41.992 -1.502 RESID 89 (L): H 7.790 7.790 8.303 -0.513 RESID 90 (W): N 119.220 119.220 120.160 -0.940 RESID 90 (W): CA 59.120 59.120 60.500 -1.380 RESID 90 (W): CB 28.800 28.800 29.950 -1.150 RESID 90 (W): H 7.850 7.850 8.220 -0.370 RESID 91 (L): N 117.870 117.870 119.773 -1.903 RESID 91 (L): CA 57.300 57.300 58.730 -1.430 RESID 91 (L): CB 40.610 40.610 41.939 -1.329 RESID 91 (L): H 7.920 7.920 8.357 -0.437 RESID 92 (F): N 121.280 121.280 118.039 3.241 RESID 92 (F): CA 60.390 60.390 59.839 0.551 RESID 92 (F): CB 37.980 37.980 38.322 -0.342 RESID 92 (F): H 7.860 7.860 8.643 -0.783 RESID 93 (L): N 119.860 119.860 120.470 -0.610 RESID 93 (L): CA 56.860 56.860 57.307 -0.447 RESID 93 (L): CB 40.550 40.550 41.221 -0.671 RESID 93 (L): H 7.980 7.980 8.547 -0.567 RESID 94 (E): N 114.660 114.660 116.365 -1.705 RESID 94 (E): HA 3.810 3.810 4.061 -0.251 RESID 94 (E): CA 57.210 57.210 58.330 -1.120 RESID 94 (E): CB 28.470 28.470 29.598 -1.128 RESID 94 (E): H 7.890 7.890 8.122 -0.232 RESID 95 (T): N 108.260 108.260 111.713 -3.453 RESID 95 (T): CA 62.150 62.150 62.223 -0.073 RESID 95 (T): CB 70.810 70.810 69.711 1.099 RESID 95 (T): H 7.690 7.690 7.444 0.246 RESID 96 (G): N 112.220 112.220 108.715 3.505 RESID 96 (G): CA 45.410 45.410 44.681 0.729 RESID 96 (G): H 8.240 8.240 7.562 0.678 RESID 97 (Q): N 117.950 117.950 119.683 -1.733 RESID 97 (Q): HA 4.200 4.200 4.057 0.143 RESID 97 (Q): CA 54.430 54.430 56.678 -2.248 RESID 97 (Q): CB 29.910 29.910 29.404 0.506 RESID 97 (Q): H 7.640 7.640 8.103 -0.463 RESID 98 (L): N 123.810 123.810 122.178 1.632 RESID 98 (L): HA 4.360 4.360 4.214 0.146 RESID 98 (L): CA 52.650 52.650 55.261 -2.611 RESID 98 (L): CB 40.460 40.460 41.474 -1.014 RESID 98 (L): H 8.270 8.270 8.429 -0.159 RESID 99 (P): CA 63.180 63.180 62.478 0.702 RESID 99 (P): CB 30.840 30.840 32.393 -1.553 RESID 100 (K): N 120.630 120.630 120.097 0.533 RESID 100 (K): CA 55.730 55.730 55.607 0.123 RESID 100 (K): CB 32.280 32.280 34.610 -2.330 RESID 100 (K): H 8.090 8.090 8.184 -0.094 RESID 101 (D): N 120.920 120.920 123.989 -3.069 RESID 101 (D): HA 4.190 4.190 4.581 -0.391 RESID 101 (D): CA 54.000 54.000 55.366 -1.366 RESID 101 (D): CB 40.330 40.330 41.171 -0.841 RESID 101 (D): H 8.190 8.190 8.269 -0.079 RESID 102 (R): N 122.210 122.210 122.915 -0.705 RESID 102 (R): CA 55.590 55.590 55.349 0.241 RESID 102 (R): CB 29.630 29.630 32.280 -2.650 RESID 102 (R): H 8.130 8.130 8.577 -0.447 RESID 103 (S): N 117.230 117.230 115.570 1.660 RESID 103 (S): HA 4.280 4.280 5.034 -0.754 RESID 103 (S): CA 58.470 58.470 57.848 0.622 RESID 103 (S): CB 63.080 63.080 65.368 -2.288 RESID 103 (S): H 8.290 8.290 8.579 -0.289 RESID 104 (T): N 115.430 115.430 116.801 -1.371 RESID 104 (T): CA 61.570 61.570 62.252 -0.682 RESID 104 (T): CB 69.030 69.030 70.289 -1.259 RESID 104 (T): H 8.020 8.020 8.347 -0.327 RESID 105 (D): N 122.780 122.780 122.299 0.481 RESID 105 (D): CA 54.210 54.210 53.541 0.669 RESID 105 (D): CB 40.380 40.380 42.077 -1.697 RESID 105 (D): H 8.120 8.120 8.431 -0.311 RESID 106 (Q): N 120.960 120.960 119.115 1.845 RESID 106 (Q): CA 55.420 55.420 55.317 0.103 RESID 106 (Q): CB 28.310 28.310 29.690 -1.380 RESID 106 (Q): H 8.140 8.140 8.353 -0.213 RESID 107 (R): N 123.010 123.010 119.882 3.128 RESID 107 (R): HA 4.210 4.210 4.571 -0.361 RESID 107 (R): CA 55.560 55.560 55.682 -0.122 RESID 107 (R): CB 29.920 29.920 31.427 -1.507 RESID 107 (R): H 8.180 8.180 8.501 -0.321 N HA C CA CB H RESID 3 (N): -1.223 -0.884 ----- -0.264 -0.476 -0.218 RESID 4 (L): 1.964 0.495 ----- -2.340 0.362 -0.580 RESID 5 (G): 1.321 ----- ----- 0.433 ----- -0.071 RESID 6 (L): -2.700 -0.120 ----- -2.105 -1.163 -0.551 RESID 7 (S): 1.793 -0.049 ----- -1.242 -0.601 0.115 RESID 8 (R): -1.545 0.095 ----- -2.264 -0.737 -0.492 RESID 9 (V): -0.554 0.613 ----- -2.413 -0.752 -0.884 RESID 10 (D): 0.055 ----- ----- -2.594 -2.851 -0.082 RESID 11 (D): 0.795 ----- ----- -3.608 -3.217 -0.202 RESID 12 (A): -2.848 ----- ----- -1.065 6.256 -0.313 RESID 13 (V): -1.637 0.471 ----- -0.356 0.191 -0.193 RESID 14 (A): -0.096 -0.137 ----- -1.279 -0.512 -0.008 RESID 15 (A): -1.057 ----- ----- -0.843 -0.571 -0.921 RESID 16 (K): -0.947 -0.151 ----- -1.213 -0.519 -0.059 RESID 17 (H): -2.024 -0.773 ----- -0.158 -1.866 0.458 RESID 18 (P): ----- ----- ----- 1.689 -1.660 ----- RESID 19 (G): 1.380 ----- ----- 0.079 ----- 0.861 RESID 20 (L): 0.186 -0.099 ----- -0.502 ----- -0.303 RESID 21 (G): -0.472 ----- ----- -0.089 ----- 0.172 RESID 22 (E): -0.781 -0.263 ----- -1.268 -1.705 -0.340 RESID 23 (Y): 1.356 ----- ----- -1.141 -0.437 -1.358 RESID 24 (A): -0.360 0.181 ----- -0.450 ----- 0.013 RESID 25 (A): -2.201 ----- ----- -0.416 ----- -0.035 RESID 26 (C): -0.521 ----- ----- -1.804 -0.690 -0.649 RESID 27 (Q): -1.785 ----- ----- -2.545 ----- -0.282 RESID 28 (S): -0.808 -0.089 ----- -0.432 ----- -0.160 RESID 29 (H): -1.881 ----- ----- -1.914 -2.944 -0.121 RESID 30 (A): 1.672 ----- ----- -0.452 -0.710 -0.254 RESID 31 (F): -0.290 ----- ----- -0.621 -0.807 0.031 RESID 32 (M): -2.215 0.118 ----- -1.429 -1.419 -0.293 RESID 33 (K): 0.386 0.036 ----- -0.408 -1.266 -0.069 RESID 34 (G): 1.452 ----- ----- -0.564 ----- 0.035 RESID 35 (V): 0.917 0.628 ----- 1.069 -0.975 0.002 RESID 36 (F): -0.738 ----- ----- -0.541 -0.498 0.071 RESID 37 (T): 0.995 0.140 ----- -1.476 -0.579 0.291 RESID 38 (F): 2.610 0.216 ----- -0.229 2.159 -0.036 RESID 39 (V): -2.326 0.504 ----- -0.038 0.119 -0.208 RESID 40 (T): -5.097 -0.002 ----- -2.002 0.365 -0.341 RESID 41 (G): 2.429 ----- ----- 0.111 ----- -0.196 RESID 42 (T): -2.163 ----- ----- 2.109 0.806 0.118 RESID 43 (G): -0.280 ----- ----- -0.348 ----- 0.286 RESID 44 (M): -0.821 0.018 ----- -1.085 -0.443 -0.263 RESID 45 (A): 0.433 ----- ----- -0.676 -0.508 -0.283 RESID 46 (F): -1.225 -0.278 ----- -0.958 -0.700 -0.065 RESID 47 (G): -0.462 ----- ----- -0.540 ----- -0.262 RESID 48 (L): -1.584 -0.040 ----- -0.572 -1.326 -0.211 RESID 49 (Q): 0.256 -0.154 ----- 0.430 -1.087 -0.228 RESID 50 (M): -3.734 -0.222 ----- -0.678 -5.479 -0.164 RESID 51 (F): 0.467 ----- ----- -0.628 -0.526 -0.414 RESID 52 (I): 0.837 0.045 ----- -0.279 -1.728 0.008 RESID 53 (Q): -2.970 ----- ----- -1.449 -0.544 -0.242 RESID 54 (R): -1.785 -0.268 ----- -1.578 -1.054 -0.347 RESID 55 (K): 0.550 -0.185 ----- -2.466 -0.882 0.274 RESID 56 (F): 0.761 ----- ----- -0.385 -0.903 0.170 RESID 57 (P): ----- ----- ----- -1.403 -1.420 ----- RESID 58 (Y): 0.003 ----- ----- 0.743 0.392 -0.228 RESID 59 (P): ----- ----- ----- -1.659 1.119 ----- RESID 60 (L): 7.982 ----- ----- 0.657 -1.964 0.238 RESID 61 (Q): 0.410 ----- ----- -0.832 ----- -0.520 RESID 62 (W): 0.879 ----- ----- -0.427 -0.465 -0.664 RESID 63 (S): -1.420 ----- ----- -1.457 ----- 0.604 RESID 64 (L): 2.007 ----- ----- -0.735 -0.256 -0.836 RESID 65 (L): -1.127 -0.175 ----- -0.534 -1.154 -1.119 RESID 66 (V): -2.319 0.458 ----- -0.426 -0.748 -0.187 RESID 67 (A): -1.837 -0.070 ----- -0.366 -0.817 -0.430 RESID 68 (V): -0.034 0.214 ----- -1.955 -1.321 0.143 RESID 69 (V): 0.973 0.691 ----- -1.030 -0.589 -0.352 RESID 70 (A): 0.817 -0.206 ----- -0.550 -0.420 0.108 RESID 71 (G): -2.714 ----- ----- -0.680 ----- -0.174 RESID 72 (S): 0.698 ----- ----- -0.277 0.008 0.032 RESID 73 (V): -1.415 ----- ----- -0.296 -1.246 0.006 RESID 74 (V): -0.502 ----- ----- -1.191 -0.651 -0.796 RESID 75 (S): -1.550 -0.144 ----- -1.084 -0.539 -0.067 RESID 76 (Y): -1.624 ----- ----- -1.053 -0.503 -0.734 RESID 77 (G): 0.481 ----- ----- -0.651 ----- -0.526 RESID 78 (V): -1.487 0.439 ----- -0.900 ----- -0.485 RESID 79 (T): -4.627 ----- ----- -3.984 0.005 -0.339 RESID 80 (R): -1.017 0.160 ----- -2.978 -0.727 -0.255 RESID 81 (V): -1.074 0.354 ----- -4.051 -0.560 -0.509 RESID 82 (E): 1.351 ----- ----- -3.051 -0.694 -0.603 RESID 83 (S): -0.826 ----- ----- -2.847 0.263 0.120 RESID 84 (E): 2.008 0.142 ----- -1.686 -1.421 0.504 RESID 85 (K): -0.572 0.097 ----- -1.353 -0.884 -0.134 RESID 86 (C): -1.244 ----- ----- -2.583 0.297 -0.141 RESID 87 (N): 0.436 -0.291 ----- -1.174 -0.433 -0.160 RESID 88 (N): -1.605 -0.163 ----- -1.057 -0.994 -0.004 RESID 89 (L): -0.517 0.245 ----- -1.213 -1.502 -0.513 RESID 90 (W): -0.940 ----- ----- -1.380 -1.150 -0.370 RESID 91 (L): -1.903 ----- ----- -1.430 -1.329 -0.437 RESID 92 (F): 3.241 ----- ----- 0.551 -0.342 -0.783 RESID 93 (L): -0.610 ----- ----- -0.447 -0.671 -0.567 RESID 94 (E): -1.705 -0.251 ----- -1.120 -1.128 -0.232 RESID 95 (T): -3.453 ----- ----- -0.073 1.099 0.246 RESID 96 (G): 3.505 ----- ----- 0.729 ----- 0.678 RESID 97 (Q): -1.733 0.143 ----- -2.248 0.506 -0.463 RESID 98 (L): 1.632 0.146 ----- -2.611 -1.014 -0.159 RESID 99 (P): ----- ----- ----- 0.702 -1.553 ----- RESID 100 (K): 0.533 ----- ----- 0.123 -2.330 -0.094 RESID 101 (D): -3.069 -0.391 ----- -1.366 -0.841 -0.079 RESID 102 (R): -0.705 ----- ----- 0.241 -2.650 -0.447 RESID 103 (S): 1.660 -0.754 ----- 0.622 -2.288 -0.289 RESID 104 (T): -1.371 ----- ----- -0.682 -1.259 -0.327 RESID 105 (D): 0.481 ----- ----- 0.669 -1.697 -0.311 RESID 106 (Q): 1.845 ----- ----- 0.103 -1.380 -0.213 RESID 107 (R): 3.128 -0.361 ----- -0.122 -1.507 -0.321 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 102 Average Difference: 0.345 +/- 1.858 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 70 Average Difference: -0.012 +/- 0.298 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: 1.423 ppm Count: 106 Average Difference: 0.906 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.480 ppm Count: 88 Average Difference: 0.793 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 102 Average Difference: 0.210 +/- 0.355 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 123.466 -1.876 RESID 2 (V): CA 61.600 61.600 62.546 -0.946 RESID 2 (V): CB 31.900 31.900 32.820 -0.920 RESID 2 (V): H 8.010 8.010 8.406 -0.396 RESID 3 (N): N 122.520 122.520 124.561 -2.041 RESID 3 (N): HA 4.020 4.020 4.794 -0.774 RESID 3 (N): CA 52.640 52.640 53.362 -0.722 RESID 3 (N): CB 38.330 38.330 38.865 -0.535 RESID 3 (N): H 8.360 8.360 8.668 -0.308 RESID 4 (L): N 123.830 123.830 119.412 4.418 RESID 4 (L): HA 4.220 4.220 4.043 0.177 RESID 4 (L): CA 54.620 54.620 56.776 -2.156 RESID 4 (L): CB 41.680 41.680 41.618 0.062 RESID 4 (L): H 8.220 8.220 8.324 -0.104 RESID 5 (G): N 106.810 106.810 106.453 0.357 RESID 5 (G): CA 45.800 45.800 45.015 0.785 RESID 5 (G): H 8.030 8.030 8.201 -0.171 RESID 6 (L): N 120.820 120.820 123.513 -2.693 RESID 6 (L): HA 4.050 4.050 4.454 -0.404 RESID 6 (L): CA 55.990 55.990 55.219 0.771 RESID 6 (L): CB 40.800 40.800 42.545 -1.745 RESID 6 (L): H 8.030 8.030 8.341 -0.311 RESID 7 (S): N 115.540 115.540 116.702 -1.162 RESID 7 (S): HA 4.100 4.100 4.290 -0.190 RESID 7 (S): CA 60.580 60.580 61.835 -1.255 RESID 7 (S): CB 62.060 62.060 62.815 -0.755 RESID 7 (S): H 8.360 8.360 8.469 -0.109 RESID 8 (R): N 120.690 120.690 120.311 0.379 RESID 8 (R): HA 4.160 4.160 4.118 0.042 RESID 8 (R): CA 57.350 57.350 59.431 -2.080 RESID 8 (R): CB 29.230 29.230 30.029 -0.799 RESID 8 (R): H 7.830 7.830 8.385 -0.555 RESID 9 (V): N 119.330 119.330 119.583 -0.253 RESID 9 (V): HA 4.170 4.170 3.737 0.433 RESID 9 (V): CA 64.720 64.720 66.885 -2.165 RESID 9 (V): CB 30.900 30.900 31.755 -0.855 RESID 9 (V): H 7.620 7.620 7.758 -0.138 RESID 10 (D): N 119.520 119.520 119.555 -0.035 RESID 10 (D): CA 54.960 54.960 57.534 -2.574 RESID 10 (D): CB 37.800 37.800 40.800 -3.000 RESID 10 (D): H 8.180 8.180 8.124 0.056 RESID 11 (D): N 121.550 121.550 120.024 1.526 RESID 11 (D): CA 54.440 54.440 56.761 -2.321 RESID 11 (D): CB 37.840 37.840 40.842 -3.002 RESID 11 (D): H 7.950 7.950 8.246 -0.296 RESID 12 (A): N 120.220 120.220 122.836 -2.616 RESID 12 (A): CA 54.370 54.370 55.175 -0.805 RESID 12 (A): CB 24.730 24.730 18.506 6.224 RESID 12 (A): H 8.090 8.090 7.808 0.282 RESID 13 (V): N 116.910 116.910 118.437 -1.527 RESID 13 (V): HA 4.140 4.140 3.738 0.402 RESID 13 (V): CA 64.900 64.900 65.206 -0.306 RESID 13 (V): CB 31.000 31.000 31.737 -0.737 RESID 13 (V): H 7.980 7.980 8.204 -0.224 RESID 14 (A): N 122.200 122.200 122.986 -0.786 RESID 14 (A): HA 4.020 4.020 4.015 0.005 RESID 14 (A): CA 53.800 53.800 55.022 -1.222 RESID 14 (A): CB 17.790 17.790 18.481 -0.691 RESID 14 (A): H 8.030 8.030 7.805 0.225 RESID 15 (A): N 118.600 118.600 118.444 0.156 RESID 15 (A): CA 53.230 53.230 54.023 -0.793 RESID 15 (A): CB 18.010 18.010 18.805 -0.795 RESID 15 (A): H 7.530 7.530 7.754 -0.224 RESID 16 (K): N 115.820 115.820 117.171 -1.351 RESID 16 (K): HA 4.080 4.080 4.246 -0.166 RESID 16 (K): CA 55.670 55.670 57.128 -1.458 RESID 16 (K): CB 32.640 32.640 33.027 -0.387 RESID 16 (K): H 7.490 7.490 7.674 -0.184 RESID 17 (H): N 116.790 116.790 119.064 -2.274 RESID 17 (H): HA 4.100 4.100 4.770 -0.670 RESID 17 (H): CA 52.820 52.820 54.413 -1.593 RESID 17 (H): CB 28.400 28.400 30.862 -2.462 RESID 17 (H): H 8.130 8.130 7.882 0.248 RESID 18 (P): CA 63.800 63.800 63.084 0.716 RESID 18 (P): CB 30.800 30.800 31.842 -1.042 RESID 19 (G): N 110.260 110.260 111.102 -0.842 RESID 19 (G): CA 45.490 45.490 45.461 0.029 RESID 19 (G): H 8.730 8.730 8.304 0.426 RESID 20 (L): N 122.650 122.650 122.311 0.339 RESID 20 (L): HA 4.090 4.090 4.192 -0.102 RESID 20 (L): CA 57.060 57.060 57.966 -0.906 RESID 20 (L): H 7.980 7.980 8.200 -0.220 RESID 21 (G): N 107.000 107.000 106.557 0.443 RESID 21 (G): CA 46.710 46.710 47.338 -0.628 RESID 21 (G): H 8.570 8.570 8.642 -0.072 RESID 22 (E): N 121.610 121.610 121.835 -0.225 RESID 22 (E): HA 3.990 3.990 4.127 -0.137 RESID 22 (E): CA 58.280 58.280 59.460 -1.180 RESID 22 (E): CB 28.010 28.010 29.384 -1.375 RESID 22 (E): H 8.100 8.100 8.353 -0.253 RESID 23 (Y): N 120.870 120.870 121.120 -0.250 RESID 23 (Y): CA 60.380 60.380 61.558 -1.178 RESID 23 (Y): CB 37.750 37.750 38.514 -0.764 RESID 23 (Y): H 7.910 7.910 7.852 0.058 RESID 24 (A): N 121.420 121.420 121.014 0.406 RESID 24 (A): HA 4.140 4.140 3.988 0.152 RESID 24 (A): CA 54.260 54.260 55.294 -1.034 RESID 24 (A): H 8.410 8.410 8.970 -0.560 RESID 25 (A): N 120.220 120.220 122.371 -2.151 RESID 25 (A): CA 54.370 54.370 54.950 -0.580 RESID 25 (A): H 8.090 8.090 8.319 -0.229 RESID 26 (C): N 116.760 116.760 117.361 -0.601 RESID 26 (C): CA 61.180 61.180 62.541 -1.361 RESID 26 (C): CB 26.390 26.390 27.148 -0.758 RESID 26 (C): H 7.950 7.950 8.129 -0.179 RESID 27 (Q): N 118.690 118.690 120.719 -2.029 RESID 27 (Q): CA 55.970 55.970 58.787 -2.817 RESID 27 (Q): H 8.060 8.060 8.148 -0.088 RESID 28 (S): N 115.490 115.490 115.566 -0.076 RESID 28 (S): HA 3.990 3.990 4.205 -0.215 RESID 28 (S): CA 61.110 61.110 62.327 -1.217 RESID 28 (S): H 7.980 7.980 8.495 -0.515 RESID 29 (H): N 120.880 120.880 120.758 0.122 RESID 29 (H): CA 58.190 58.190 59.602 -1.413 RESID 29 (H): CB 27.460 27.460 30.213 -2.753 RESID 29 (H): H 8.180 8.180 8.310 -0.130 RESID 30 (A): N 122.920 122.920 122.709 0.211 RESID 30 (A): CA 54.560 54.560 55.354 -0.794 RESID 30 (A): CB 17.490 17.490 18.328 -0.838 RESID 30 (A): H 8.040 8.040 8.055 -0.015 RESID 31 (F): N 119.340 119.340 119.825 -0.485 RESID 31 (F): CA 60.370 60.370 61.713 -1.343 RESID 31 (F): CB 38.520 38.520 39.284 -0.764 RESID 31 (F): H 8.230 8.230 8.337 -0.107 RESID 32 (M): N 118.110 118.110 118.645 -0.535 RESID 32 (M): HA 4.050 4.050 3.875 0.175 RESID 32 (M): CA 58.280 58.280 58.089 0.191 RESID 32 (M): CB 31.090 31.090 31.913 -0.823 RESID 32 (M): H 8.120 8.120 8.682 -0.562 RESID 33 (K): N 119.040 119.040 119.603 -0.563 RESID 33 (K): HA 3.930 3.930 4.186 -0.256 RESID 33 (K): CA 59.040 59.040 59.914 -0.875 RESID 33 (K): CB 30.990 30.990 32.509 -1.519 RESID 33 (K): H 7.970 7.970 8.374 -0.404 RESID 34 (G): N 108.840 108.840 107.944 0.896 RESID 34 (G): CA 46.610 46.610 47.186 -0.576 RESID 34 (G): H 8.030 8.030 8.177 -0.147 RESID 35 (V): N 122.910 122.910 121.974 0.936 RESID 35 (V): HA 4.220 4.220 3.609 0.611 RESID 35 (V): CA 66.310 66.310 65.244 1.066 RESID 35 (V): CB 30.560 30.560 31.634 -1.074 RESID 35 (V): H 8.090 8.090 7.850 0.240 RESID 36 (F): N 120.020 120.020 121.198 -1.178 RESID 36 (F): CA 61.350 61.350 61.324 0.026 RESID 36 (F): CB 38.090 38.090 38.628 -0.538 RESID 36 (F): H 8.350 8.350 8.095 0.255 RESID 37 (T): N 116.980 116.980 116.629 0.351 RESID 37 (T): HA 4.050 4.050 3.329 0.721 RESID 37 (T): CA 66.000 66.000 66.601 -0.601 RESID 37 (T): CB 68.270 68.270 68.667 -0.397 RESID 37 (T): H 8.520 8.520 8.310 0.210 RESID 38 (F): N 123.090 123.090 122.282 0.808 RESID 38 (F): HA 4.360 4.360 4.042 0.318 RESID 38 (F): CA 61.140 61.140 61.624 -0.484 RESID 38 (F): CB 41.200 41.200 38.908 2.292 RESID 38 (F): H 8.010 8.010 8.105 -0.095 RESID 39 (V): N 117.280 117.280 119.922 -2.642 RESID 39 (V): HA 4.210 4.210 3.769 0.441 RESID 39 (V): CA 66.000 66.000 65.826 0.174 RESID 39 (V): CB 30.860 30.860 31.042 -0.182 RESID 39 (V): H 8.530 8.530 8.636 -0.106 RESID 40 (T): N 109.470 109.470 116.163 -6.693 RESID 40 (T): HA 4.060 4.060 3.979 0.081 RESID 40 (T): CA 63.390 63.390 66.064 -2.674 RESID 40 (T): CB 68.650 68.650 67.573 1.077 RESID 40 (T): H 7.700 7.700 8.123 -0.423 RESID 41 (G): N 110.770 110.770 108.248 2.522 RESID 41 (G): CA 45.580 45.580 46.690 -1.110 RESID 41 (G): H 7.700 7.700 7.525 0.175 RESID 42 (T): N 114.520 114.520 116.398 -1.878 RESID 42 (T): CA 63.300 63.300 60.941 2.359 RESID 42 (T): CB 69.490 69.490 67.924 1.566 RESID 42 (T): H 7.720 7.720 7.870 -0.150 RESID 43 (G): N 109.540 109.540 109.439 0.101 RESID 43 (G): CA 46.250 46.250 46.625 -0.375 RESID 43 (G): H 8.110 8.110 8.243 -0.133 RESID 44 (M): N 120.240 120.240 120.867 -0.627 RESID 44 (M): HA 4.100 4.100 3.966 0.134 RESID 44 (M): CA 57.700 57.700 59.270 -1.570 RESID 44 (M): CB 32.030 32.030 32.338 -0.308 RESID 44 (M): H 7.730 7.730 8.076 -0.346 RESID 45 (A): N 121.560 121.560 121.088 0.472 RESID 45 (A): CA 54.440 54.440 54.979 -0.539 RESID 45 (A): CB 17.400 17.400 17.988 -0.588 RESID 45 (A): H 7.950 7.950 7.907 0.043 RESID 46 (F): N 118.260 118.260 119.578 -1.318 RESID 46 (F): HA 3.930 3.930 4.281 -0.351 RESID 46 (F): CA 59.820 59.820 59.756 0.064 RESID 46 (F): CB 38.260 38.260 38.790 -0.530 RESID 46 (F): H 7.860 7.860 8.198 -0.338 RESID 47 (G): N 107.300 107.300 108.602 -1.302 RESID 47 (G): CA 46.560 46.560 47.264 -0.704 RESID 47 (G): H 8.200 8.200 8.609 -0.409 RESID 48 (L): N 121.920 121.920 123.112 -1.192 RESID 48 (L): HA 4.040 4.040 4.075 -0.035 RESID 48 (L): CA 57.580 57.580 57.913 -0.333 RESID 48 (L): CB 40.790 40.790 41.913 -1.123 RESID 48 (L): H 8.180 8.180 8.317 -0.137 RESID 49 (Q): N 118.270 118.270 118.365 -0.095 RESID 49 (Q): HA 3.830 3.830 3.975 -0.145 RESID 49 (Q): CA 58.880 58.880 59.425 -0.545 RESID 49 (Q): CB 27.240 27.240 28.513 -1.273 RESID 49 (Q): H 8.080 8.080 8.185 -0.105 RESID 50 (M): N 117.630 117.630 120.262 -2.632 RESID 50 (M): HA 4.010 4.010 4.201 -0.191 RESID 50 (M): CA 57.730 57.730 58.989 -1.259 RESID 50 (M): CB 27.160 27.160 32.812 -5.652 RESID 50 (M): H 7.880 7.880 8.322 -0.443 RESID 51 (F): N 119.550 119.550 119.959 -0.409 RESID 51 (F): CA 60.850 60.850 61.515 -0.665 RESID 51 (F): CB 38.720 38.720 39.446 -0.726 RESID 51 (F): H 7.890 7.890 8.315 -0.425 RESID 52 (I): N 117.950 117.950 114.572 3.378 RESID 52 (I): HA 4.050 4.050 4.106 -0.056 RESID 52 (I): CA 63.560 63.560 64.204 -0.644 RESID 52 (I): CB 36.810 36.810 37.922 -1.112 RESID 52 (I): H 8.110 8.110 8.255 -0.145 RESID 53 (Q): N 117.360 117.360 120.168 -2.808 RESID 53 (Q): CA 57.200 57.200 58.263 -1.063 RESID 53 (Q): CB 27.870 27.870 28.235 -0.365 RESID 53 (Q): H 7.930 7.930 8.453 -0.523 RESID 54 (R): N 116.840 116.840 118.428 -1.588 RESID 54 (R): HA 3.950 3.950 4.210 -0.260 RESID 54 (R): CA 56.480 56.480 57.587 -1.107 RESID 54 (R): CB 28.970 28.970 29.916 -0.946 RESID 54 (R): H 7.540 7.540 7.865 -0.325 RESID 55 (K): N 117.900 117.900 118.111 -0.211 RESID 55 (K): HA 4.080 4.080 4.246 -0.166 RESID 55 (K): CA 55.030 55.030 56.109 -1.079 RESID 55 (K): CB 32.010 32.010 32.504 -0.494 RESID 55 (K): H 7.660 7.660 7.339 0.321 RESID 56 (F): N 121.060 121.060 120.998 0.062 RESID 56 (F): CA 55.190 55.190 55.791 -0.601 RESID 56 (F): CB 38.970 38.970 39.710 -0.740 RESID 56 (F): H 8.080 8.080 7.782 0.298 RESID 57 (P): CA 62.390 62.390 63.686 -1.296 RESID 57 (P): CB 30.580 30.580 31.825 -1.245 RESID 58 (Y): N 120.240 120.240 120.444 -0.204 RESID 58 (Y): CA 55.770 55.770 55.204 0.566 RESID 58 (Y): CB 40.220 40.220 38.947 1.273 RESID 58 (Y): H 7.700 7.700 8.033 -0.333 RESID 59 (P): CA 62.130 62.130 63.746 -1.616 RESID 59 (P): CB 33.340 33.340 32.278 1.062 RESID 60 (L): N 122.210 122.210 120.208 2.002 RESID 60 (L): CA 54.250 54.250 54.697 -0.447 RESID 60 (L): CB 41.470 41.470 43.113 -1.643 RESID 60 (L): H 7.880 7.880 7.884 -0.004 RESID 61 (Q): N 122.470 122.470 120.799 1.671 RESID 61 (Q): CA 54.170 54.170 55.823 -1.653 RESID 61 (Q): H 7.970 7.970 8.254 -0.284 RESID 62 (W): N 124.590 124.590 123.845 0.745 RESID 62 (W): CA 59.830 59.830 62.026 -2.196 RESID 62 (W): CB 28.800 28.800 29.581 -0.781 RESID 62 (W): H 8.240 8.240 8.790 -0.550 RESID 63 (S): N 113.320 113.320 114.724 -1.404 RESID 63 (S): CA 61.100 61.100 62.033 -0.934 RESID 63 (S): H 8.410 8.410 7.959 0.451 RESID 64 (L): N 123.230 123.230 120.561 2.669 RESID 64 (L): CA 56.880 56.880 57.077 -0.197 RESID 64 (L): CB 40.830 40.830 40.918 -0.088 RESID 64 (L): H 7.230 7.230 8.139 -0.909 RESID 65 (L): N 119.400 119.400 121.396 -1.996 RESID 65 (L): HA 3.890 3.890 4.057 -0.167 RESID 65 (L): CA 57.580 57.580 58.347 -0.767 RESID 65 (L): CB 40.710 40.710 41.562 -0.853 RESID 65 (L): H 7.510 7.510 8.529 -1.019 RESID 66 (V): N 116.950 116.950 119.192 -2.242 RESID 66 (V): HA 3.960 3.960 3.699 0.261 RESID 66 (V): CA 66.260 66.260 65.796 0.464 RESID 66 (V): CB 30.570 30.570 31.295 -0.725 RESID 66 (V): H 7.950 7.950 8.326 -0.376 RESID 67 (A): N 120.650 120.650 122.751 -2.101 RESID 67 (A): HA 4.000 4.000 4.201 -0.201 RESID 67 (A): CA 54.780 54.780 55.274 -0.494 RESID 67 (A): CB 17.440 17.440 18.552 -1.113 RESID 67 (A): H 7.450 7.450 8.053 -0.603 RESID 68 (V): N 118.440 118.440 119.218 -0.778 RESID 68 (V): HA 3.750 3.750 3.644 0.106 RESID 68 (V): CA 65.250 65.250 67.046 -1.796 RESID 68 (V): CB 30.850 30.850 32.002 -1.152 RESID 68 (V): H 7.960 7.960 7.806 0.154 RESID 69 (V): N 120.800 120.800 119.899 0.901 RESID 69 (V): HA 4.220 4.220 3.593 0.627 RESID 69 (V): CA 66.020 66.020 67.029 -1.009 RESID 69 (V): CB 30.850 30.850 31.055 -0.205 RESID 69 (V): H 8.080 8.080 8.333 -0.253 RESID 70 (A): N 121.740 121.740 120.867 0.873 RESID 70 (A): HA 3.920 3.920 4.191 -0.271 RESID 70 (A): CA 54.920 54.920 55.341 -0.421 RESID 70 (A): CB 17.620 17.620 18.250 -0.630 RESID 70 (A): H 8.660 8.660 8.608 0.052 RESID 71 (G): N 103.450 103.450 106.648 -3.198 RESID 71 (G): CA 46.300 46.300 46.722 -0.422 RESID 71 (G): H 8.010 8.010 8.083 -0.073 RESID 72 (S): N 118.160 118.160 117.721 0.439 RESID 72 (S): CA 61.260 61.260 61.257 0.003 RESID 72 (S): CB 62.870 62.870 63.237 -0.367 RESID 72 (S): H 7.870 7.870 7.993 -0.123 RESID 73 (V): N 121.340 121.340 122.252 -0.912 RESID 73 (V): CA 65.750 65.750 65.956 -0.205 RESID 73 (V): CB 30.740 30.740 31.924 -1.185 RESID 73 (V): H 8.050 8.050 8.124 -0.074 RESID 74 (V): N 118.680 118.680 119.043 -0.363 RESID 74 (V): CA 65.770 65.770 66.351 -0.581 RESID 74 (V): CB 30.740 30.740 30.588 0.152 RESID 74 (V): H 7.880 7.880 8.370 -0.490 RESID 75 (S): N 114.750 114.750 116.912 -2.162 RESID 75 (S): HA 4.100 4.100 4.232 -0.132 RESID 75 (S): CA 60.870 60.870 61.382 -0.512 RESID 75 (S): CB 62.340 62.340 63.032 -0.692 RESID 75 (S): H 7.870 7.870 8.105 -0.235 RESID 76 (Y): N 121.110 121.110 122.336 -1.226 RESID 76 (Y): CA 60.050 60.050 61.883 -1.833 RESID 76 (Y): CB 37.980 37.980 38.748 -0.768 RESID 76 (Y): H 7.860 7.860 8.431 -0.571 RESID 77 (G): N 107.300 107.300 106.587 0.713 RESID 77 (G): CA 46.560 46.560 47.394 -0.834 RESID 77 (G): H 8.200 8.200 8.537 -0.337 RESID 78 (V): N 119.470 119.470 121.632 -2.162 RESID 78 (V): HA 4.170 4.170 3.805 0.365 RESID 78 (V): CA 64.650 64.650 66.371 -1.721 RESID 78 (V): H 8.140 8.140 8.620 -0.480 RESID 79 (T): N 112.100 112.100 116.690 -4.590 RESID 79 (T): CA 63.460 63.460 67.208 -3.748 RESID 79 (T): CB 68.650 68.650 68.444 0.206 RESID 79 (T): H 7.640 7.640 8.032 -0.392 RESID 80 (R): N 120.770 120.770 122.437 -1.667 RESID 80 (R): HA 4.160 4.160 4.031 0.129 RESID 80 (R): CA 56.790 56.790 59.690 -2.900 RESID 80 (R): CB 29.430 29.430 30.196 -0.766 RESID 80 (R): H 7.680 7.680 8.068 -0.388 RESID 81 (V): N 118.370 118.370 119.653 -1.283 RESID 81 (V): HA 3.920 3.920 3.731 0.189 RESID 81 (V): CA 63.340 63.340 66.614 -3.273 RESID 81 (V): CB 31.260 31.260 31.651 -0.391 RESID 81 (V): H 7.730 7.730 8.292 -0.562 RESID 82 (E): N 120.620 120.620 119.659 0.961 RESID 82 (E): CA 56.320 56.320 59.803 -3.482 RESID 82 (E): CB 27.930 27.930 29.278 -1.348 RESID 82 (E): H 7.920 7.920 8.527 -0.607 RESID 83 (S): N 116.240 116.240 116.438 -0.198 RESID 83 (S): CA 59.250 59.250 61.994 -2.744 RESID 83 (S): CB 63.160 63.160 62.820 0.340 RESID 83 (S): H 7.960 7.960 8.009 -0.049 RESID 84 (E): N 123.280 123.280 122.051 1.229 RESID 84 (E): HA 4.080 4.080 4.041 0.039 RESID 84 (E): CA 57.860 57.860 59.836 -1.976 RESID 84 (E): CB 28.190 28.190 29.658 -1.468 RESID 84 (E): H 8.470 8.470 8.066 0.404 RESID 85 (K): N 118.650 118.650 119.881 -1.231 RESID 85 (K): HA 4.100 4.100 4.055 0.045 RESID 85 (K): CA 57.780 57.780 59.602 -1.823 RESID 85 (K): CB 31.380 31.380 32.484 -1.104 RESID 85 (K): H 7.940 7.940 8.063 -0.123 RESID 86 (C): N 117.070 117.070 118.712 -1.642 RESID 86 (C): CA 60.910 60.910 62.575 -1.665 RESID 86 (C): CB 26.740 26.740 27.058 -0.318 RESID 86 (C): H 7.840 7.840 8.459 -0.619 RESID 87 (N): N 119.370 119.370 118.850 0.520 RESID 87 (N): HA 4.130 4.130 4.720 -0.590 RESID 87 (N): CA 55.750 55.750 56.650 -0.900 RESID 87 (N): CB 38.050 38.050 38.092 -0.042 RESID 87 (N): H 8.110 8.110 8.594 -0.484 RESID 88 (N): N 117.570 117.570 119.744 -2.174 RESID 88 (N): HA 4.280 4.280 4.569 -0.289 RESID 88 (N): CA 55.190 55.190 56.327 -1.137 RESID 88 (N): CB 37.400 37.400 38.561 -1.161 RESID 88 (N): H 8.280 8.280 8.194 0.086 RESID 89 (L): N 121.940 121.940 121.831 0.109 RESID 89 (L): HA 4.070 4.070 3.973 0.097 RESID 89 (L): CA 57.580 57.580 59.415 -1.835 RESID 89 (L): CB 40.490 40.490 41.930 -1.440 RESID 89 (L): H 7.790 7.790 8.591 -0.801 RESID 90 (W): N 119.220 119.220 120.782 -1.562 RESID 90 (W): CA 59.120 59.120 61.097 -1.977 RESID 90 (W): CB 28.800 28.800 28.876 -0.076 RESID 90 (W): H 7.850 7.850 8.391 -0.541 RESID 91 (L): N 117.870 117.870 120.633 -2.763 RESID 91 (L): CA 57.300 57.300 58.264 -0.964 RESID 91 (L): CB 40.610 40.610 41.731 -1.121 RESID 91 (L): H 7.920 7.920 8.204 -0.284 RESID 92 (F): N 121.280 121.280 117.779 3.501 RESID 92 (F): CA 60.390 60.390 62.349 -1.959 RESID 92 (F): CB 37.980 37.980 38.646 -0.666 RESID 92 (F): H 7.860 7.860 8.425 -0.565 RESID 93 (L): N 119.860 119.860 120.312 -0.452 RESID 93 (L): CA 56.860 56.860 58.703 -1.843 RESID 93 (L): CB 40.550 40.550 42.089 -1.539 RESID 93 (L): H 7.980 7.980 8.826 -0.846 RESID 94 (E): N 114.660 114.660 119.064 -4.404 RESID 94 (E): HA 3.810 3.810 4.069 -0.259 RESID 94 (E): CA 57.210 57.210 59.052 -1.842 RESID 94 (E): CB 28.470 28.470 29.370 -0.900 RESID 94 (E): H 7.890 7.890 8.261 -0.371 RESID 95 (T): N 108.260 108.260 112.034 -3.774 RESID 95 (T): CA 62.150 62.150 63.068 -0.918 RESID 95 (T): CB 70.810 70.810 69.818 0.992 RESID 95 (T): H 7.690 7.690 7.615 0.075 RESID 96 (G): N 112.220 112.220 109.488 2.732 RESID 96 (G): CA 45.410 45.410 44.876 0.534 RESID 96 (G): H 8.240 8.240 7.885 0.355 RESID 97 (Q): N 117.950 117.950 120.774 -2.824 RESID 97 (Q): HA 4.200 4.200 4.507 -0.307 RESID 97 (Q): CA 54.430 54.430 54.356 0.074 RESID 97 (Q): CB 29.910 29.910 28.612 1.298 RESID 97 (Q): H 7.640 7.640 7.926 -0.286 RESID 98 (L): N 123.810 123.810 121.883 1.927 RESID 98 (L): HA 4.360 4.360 4.726 -0.366 RESID 98 (L): CA 52.650 52.650 53.725 -1.075 RESID 98 (L): CB 40.460 40.460 41.033 -0.573 RESID 98 (L): H 8.270 8.270 7.793 0.477 RESID 99 (P): CA 63.180 63.180 63.286 -0.106 RESID 99 (P): CB 30.840 30.840 31.840 -1.000 RESID 100 (K): N 120.630 120.630 120.462 0.168 RESID 100 (K): CA 55.730 55.730 56.790 -1.060 RESID 100 (K): CB 32.280 32.280 31.878 0.402 RESID 100 (K): H 8.090 8.090 8.373 -0.283 RESID 101 (D): N 120.920 120.920 121.391 -0.471 RESID 101 (D): HA 4.190 4.190 4.743 -0.553 RESID 101 (D): CA 54.000 54.000 53.776 0.224 RESID 101 (D): CB 40.330 40.330 42.514 -2.184 RESID 101 (D): H 8.190 8.190 8.127 0.063 RESID 102 (R): N 122.210 122.210 121.901 0.309 RESID 102 (R): CA 55.590 55.590 56.775 -1.185 RESID 102 (R): CB 29.630 29.630 30.735 -1.105 RESID 102 (R): H 8.130 8.130 8.472 -0.342 RESID 103 (S): N 117.230 117.230 116.085 1.145 RESID 103 (S): HA 4.280 4.280 4.791 -0.511 RESID 103 (S): CA 58.470 58.470 57.636 0.834 RESID 103 (S): CB 63.080 63.080 63.978 -0.898 RESID 103 (S): H 8.290 8.290 8.432 -0.142 RESID 104 (T): N 115.430 115.430 116.504 -1.074 RESID 104 (T): CA 61.570 61.570 61.759 -0.189 RESID 104 (T): CB 69.030 69.030 69.967 -0.937 RESID 104 (T): H 8.020 8.020 8.306 -0.286 RESID 105 (D): N 122.780 122.780 119.537 3.243 RESID 105 (D): CA 54.210 54.210 53.662 0.548 RESID 105 (D): CB 40.380 40.380 42.150 -1.770 RESID 105 (D): H 8.120 8.120 8.258 -0.138 RESID 106 (Q): N 120.960 120.960 120.846 0.114 RESID 106 (Q): CA 55.420 55.420 55.858 -0.438 RESID 106 (Q): CB 28.310 28.310 29.803 -1.493 RESID 106 (Q): H 8.140 8.140 8.277 -0.137 RESID 107 (R): N 123.010 123.010 122.440 0.570 RESID 107 (R): HA 4.210 4.210 4.407 -0.197 RESID 107 (R): CA 55.560 55.560 56.248 -0.688 RESID 107 (R): CB 29.920 29.920 30.128 -0.208 RESID 107 (R): H 8.180 8.180 8.576 -0.396 N HA C CA CB H RESID 3 (N): -2.041 -0.774 ----- -0.722 -0.535 -0.308 RESID 4 (L): 4.418 0.177 ----- -2.156 0.062 -0.104 RESID 5 (G): 0.357 ----- ----- 0.785 ----- -0.171 RESID 6 (L): -2.693 -0.404 ----- 0.771 -1.745 -0.311 RESID 7 (S): -1.162 -0.190 ----- -1.255 -0.755 -0.109 RESID 8 (R): 0.379 0.042 ----- -2.080 -0.799 -0.555 RESID 9 (V): -0.253 0.433 ----- -2.165 -0.855 -0.138 RESID 10 (D): -0.035 ----- ----- -2.574 -3.000 0.056 RESID 11 (D): 1.526 ----- ----- -2.321 -3.002 -0.296 RESID 12 (A): -2.616 ----- ----- -0.805 6.224 0.282 RESID 13 (V): -1.527 0.402 ----- -0.306 -0.737 -0.224 RESID 14 (A): -0.786 0.005 ----- -1.222 -0.691 0.225 RESID 15 (A): 0.156 ----- ----- -0.793 -0.795 -0.224 RESID 16 (K): -1.351 -0.166 ----- -1.458 -0.387 -0.184 RESID 17 (H): -2.274 -0.670 ----- -1.593 -2.462 0.248 RESID 18 (P): ----- ----- ----- 0.716 -1.042 ----- RESID 19 (G): -0.842 ----- ----- 0.029 ----- 0.426 RESID 20 (L): 0.339 -0.102 ----- -0.906 ----- -0.220 RESID 21 (G): 0.443 ----- ----- -0.628 ----- -0.072 RESID 22 (E): -0.225 -0.137 ----- -1.180 -1.375 -0.253 RESID 23 (Y): -0.250 ----- ----- -1.178 -0.764 0.058 RESID 24 (A): 0.406 0.152 ----- -1.034 ----- -0.560 RESID 25 (A): -2.151 ----- ----- -0.580 ----- -0.229 RESID 26 (C): -0.601 ----- ----- -1.361 -0.758 -0.179 RESID 27 (Q): -2.029 ----- ----- -2.817 ----- -0.088 RESID 28 (S): -0.076 -0.215 ----- -1.217 ----- -0.515 RESID 29 (H): 0.122 ----- ----- -1.413 -2.753 -0.130 RESID 30 (A): 0.211 ----- ----- -0.794 -0.838 -0.015 RESID 31 (F): -0.485 ----- ----- -1.343 -0.764 -0.107 RESID 32 (M): -0.535 0.175 ----- 0.191 -0.823 -0.562 RESID 33 (K): -0.563 -0.256 ----- -0.875 -1.519 -0.404 RESID 34 (G): 0.896 ----- ----- -0.576 ----- -0.147 RESID 35 (V): 0.936 0.611 ----- 1.066 -1.074 0.240 RESID 36 (F): -1.178 ----- ----- 0.026 -0.538 0.255 RESID 37 (T): 0.351 0.721 ----- -0.601 -0.397 0.210 RESID 38 (F): 0.808 0.318 ----- -0.484 2.292 -0.095 RESID 39 (V): -2.642 0.441 ----- 0.174 -0.182 -0.106 RESID 40 (T): -6.693 0.081 ----- -2.674 1.077 -0.423 RESID 41 (G): 2.522 ----- ----- -1.110 ----- 0.175 RESID 42 (T): -1.878 ----- ----- 2.359 1.566 -0.150 RESID 43 (G): 0.101 ----- ----- -0.375 ----- -0.133 RESID 44 (M): -0.627 0.134 ----- -1.570 -0.308 -0.346 RESID 45 (A): 0.472 ----- ----- -0.539 -0.588 0.043 RESID 46 (F): -1.318 -0.351 ----- 0.064 -0.530 -0.338 RESID 47 (G): -1.302 ----- ----- -0.704 ----- -0.409 RESID 48 (L): -1.192 -0.035 ----- -0.333 -1.123 -0.137 RESID 49 (Q): -0.095 -0.145 ----- -0.545 -1.273 -0.105 RESID 50 (M): -2.632 -0.191 ----- -1.259 -5.652 -0.443 RESID 51 (F): -0.409 ----- ----- -0.665 -0.726 -0.425 RESID 52 (I): 3.378 -0.056 ----- -0.644 -1.112 -0.145 RESID 53 (Q): -2.808 ----- ----- -1.063 -0.365 -0.523 RESID 54 (R): -1.588 -0.260 ----- -1.107 -0.946 -0.325 RESID 55 (K): -0.211 -0.166 ----- -1.079 -0.494 0.321 RESID 56 (F): 0.062 ----- ----- -0.601 -0.740 0.298 RESID 57 (P): ----- ----- ----- -1.296 -1.245 ----- RESID 58 (Y): -0.204 ----- ----- 0.566 1.273 -0.333 RESID 59 (P): ----- ----- ----- -1.616 1.062 ----- RESID 60 (L): 2.002 ----- ----- -0.447 -1.643 -0.004 RESID 61 (Q): 1.671 ----- ----- -1.653 ----- -0.284 RESID 62 (W): 0.745 ----- ----- -2.196 -0.781 -0.550 RESID 63 (S): -1.404 ----- ----- -0.934 ----- 0.451 RESID 64 (L): 2.669 ----- ----- -0.197 -0.088 -0.909 RESID 65 (L): -1.996 -0.167 ----- -0.767 -0.853 -1.019 RESID 66 (V): -2.242 0.261 ----- 0.464 -0.725 -0.376 RESID 67 (A): -2.101 -0.201 ----- -0.494 -1.113 -0.603 RESID 68 (V): -0.778 0.106 ----- -1.796 -1.152 0.154 RESID 69 (V): 0.901 0.627 ----- -1.009 -0.205 -0.253 RESID 70 (A): 0.873 -0.271 ----- -0.421 -0.630 0.052 RESID 71 (G): -3.198 ----- ----- -0.422 ----- -0.073 RESID 72 (S): 0.439 ----- ----- 0.003 -0.367 -0.123 RESID 73 (V): -0.912 ----- ----- -0.205 -1.185 -0.074 RESID 74 (V): -0.363 ----- ----- -0.581 0.152 -0.490 RESID 75 (S): -2.162 -0.132 ----- -0.512 -0.692 -0.235 RESID 76 (Y): -1.226 ----- ----- -1.833 -0.768 -0.571 RESID 77 (G): 0.713 ----- ----- -0.834 ----- -0.337 RESID 78 (V): -2.162 0.365 ----- -1.721 ----- -0.480 RESID 79 (T): -4.590 ----- ----- -3.748 0.206 -0.392 RESID 80 (R): -1.667 0.129 ----- -2.900 -0.766 -0.388 RESID 81 (V): -1.283 0.189 ----- -3.273 -0.391 -0.562 RESID 82 (E): 0.961 ----- ----- -3.482 -1.348 -0.607 RESID 83 (S): -0.198 ----- ----- -2.744 0.340 -0.049 RESID 84 (E): 1.229 0.039 ----- -1.976 -1.468 0.404 RESID 85 (K): -1.231 0.045 ----- -1.823 -1.104 -0.123 RESID 86 (C): -1.642 ----- ----- -1.665 -0.318 -0.619 RESID 87 (N): 0.520 -0.590 ----- -0.900 -0.042 -0.484 RESID 88 (N): -2.174 -0.289 ----- -1.137 -1.161 0.086 RESID 89 (L): 0.109 0.097 ----- -1.835 -1.440 -0.801 RESID 90 (W): -1.562 ----- ----- -1.977 -0.076 -0.541 RESID 91 (L): -2.763 ----- ----- -0.964 -1.121 -0.284 RESID 92 (F): 3.501 ----- ----- -1.959 -0.666 -0.565 RESID 93 (L): -0.452 ----- ----- -1.843 -1.539 -0.846 RESID 94 (E): -4.404 -0.259 ----- -1.842 -0.900 -0.371 RESID 95 (T): -3.774 ----- ----- -0.918 0.992 0.075 RESID 96 (G): 2.732 ----- ----- 0.534 ----- 0.355 RESID 97 (Q): -2.824 -0.307 ----- 0.074 1.298 -0.286 RESID 98 (L): 1.927 -0.366 ----- -1.075 -0.573 0.477 RESID 99 (P): ----- ----- ----- -0.106 -1.000 ----- RESID 100 (K): 0.168 ----- ----- -1.060 0.402 -0.283 RESID 101 (D): -0.471 -0.553 ----- 0.224 -2.184 0.063 RESID 102 (R): 0.309 ----- ----- -1.185 -1.105 -0.342 RESID 103 (S): 1.145 -0.511 ----- 0.834 -0.898 -0.142 RESID 104 (T): -1.074 ----- ----- -0.189 -0.937 -0.286 RESID 105 (D): 3.243 ----- ----- 0.548 -1.770 -0.138 RESID 106 (Q): 0.114 ----- ----- -0.438 -1.493 -0.137 RESID 107 (R): 0.570 -0.197 ----- -0.688 -0.208 -0.396 DATA CS_STAT_INFO N RMS: 1.846 ppm Count: 102 Average Difference: 0.523 +/- 1.779 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 70 Average Difference: 0.028 +/- 0.300 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: 106 Average Difference: 0.952 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 88 Average Difference: 0.686 +/- 1.274 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 102 Average Difference: 0.206 +/- 0.302 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 124.543 -2.953 RESID 2 (V): CA 61.600 61.600 62.232 -0.632 RESID 2 (V): CB 31.900 31.900 32.347 -0.447 RESID 2 (V): H 8.010 8.010 8.476 -0.466 RESID 3 (N): N 122.520 122.520 124.434 -1.914 RESID 3 (N): HA 4.020 4.020 4.752 -0.732 RESID 3 (N): CA 52.640 52.640 53.597 -0.957 RESID 3 (N): CB 38.330 38.330 39.335 -1.005 RESID 3 (N): H 8.360 8.360 8.540 -0.180 RESID 4 (L): N 123.830 123.830 121.485 2.345 RESID 4 (L): HA 4.220 4.220 4.699 -0.479 RESID 4 (L): CA 54.620 54.620 55.042 -0.422 RESID 4 (L): CB 41.680 41.680 42.175 -0.495 RESID 4 (L): H 8.220 8.220 8.571 -0.351 RESID 5 (G): N 106.810 106.810 106.966 -0.156 RESID 5 (G): CA 45.800 45.800 44.599 1.201 RESID 5 (G): H 8.030 8.030 7.777 0.253 RESID 6 (L): N 120.820 120.820 120.818 0.002 RESID 6 (L): HA 4.050 4.050 4.453 -0.403 RESID 6 (L): CA 55.990 55.990 56.971 -0.981 RESID 6 (L): CB 40.800 40.800 42.346 -1.546 RESID 6 (L): H 8.030 8.030 8.464 -0.434 RESID 7 (S): N 115.540 115.540 115.362 0.178 RESID 7 (S): HA 4.100 4.100 4.220 -0.120 RESID 7 (S): CA 60.580 60.580 62.379 -1.799 RESID 7 (S): CB 62.060 62.060 62.832 -0.772 RESID 7 (S): H 8.360 8.360 8.398 -0.038 RESID 8 (R): N 120.690 120.690 122.388 -1.698 RESID 8 (R): HA 4.160 4.160 4.081 0.079 RESID 8 (R): CA 57.350 57.350 59.184 -1.834 RESID 8 (R): CB 29.230 29.230 29.841 -0.611 RESID 8 (R): H 7.830 7.830 8.231 -0.401 RESID 9 (V): N 119.330 119.330 119.840 -0.510 RESID 9 (V): HA 4.170 4.170 3.562 0.608 RESID 9 (V): CA 64.720 64.720 66.628 -1.908 RESID 9 (V): CB 30.900 30.900 31.534 -0.634 RESID 9 (V): H 7.620 7.620 7.552 0.068 RESID 10 (D): N 119.520 119.520 120.038 -0.518 RESID 10 (D): CA 54.960 54.960 57.981 -3.021 RESID 10 (D): CB 37.800 37.800 40.254 -2.454 RESID 10 (D): H 8.180 8.180 8.176 0.004 RESID 11 (D): N 121.550 121.550 120.462 1.088 RESID 11 (D): CA 54.440 54.440 57.121 -2.681 RESID 11 (D): CB 37.840 37.840 40.801 -2.961 RESID 11 (D): H 7.950 7.950 8.170 -0.220 RESID 12 (A): N 120.220 120.220 122.495 -2.275 RESID 12 (A): CA 54.370 54.370 55.084 -0.714 RESID 12 (A): CB 24.730 24.730 18.600 6.130 RESID 12 (A): H 8.090 8.090 8.150 -0.060 RESID 13 (V): N 116.910 116.910 118.949 -2.039 RESID 13 (V): HA 4.140 4.140 3.555 0.585 RESID 13 (V): CA 64.900 64.900 66.759 -1.859 RESID 13 (V): CB 31.000 31.000 31.692 -0.692 RESID 13 (V): H 7.980 7.980 8.131 -0.151 RESID 14 (A): N 122.200 122.200 121.859 0.341 RESID 14 (A): HA 4.020 4.020 4.011 0.009 RESID 14 (A): CA 53.800 53.800 54.926 -1.126 RESID 14 (A): CB 17.790 17.790 18.475 -0.685 RESID 14 (A): H 8.030 8.030 8.001 0.029 RESID 15 (A): N 118.600 118.600 119.038 -0.438 RESID 15 (A): CA 53.230 53.230 54.038 -0.808 RESID 15 (A): CB 18.010 18.010 18.276 -0.266 RESID 15 (A): H 7.530 7.530 7.820 -0.290 RESID 16 (K): N 115.820 115.820 117.278 -1.458 RESID 16 (K): HA 4.080 4.080 4.187 -0.107 RESID 16 (K): CA 55.670 55.670 57.844 -2.174 RESID 16 (K): CB 32.640 32.640 33.378 -0.738 RESID 16 (K): H 7.490 7.490 7.787 -0.297 RESID 17 (H): N 116.790 116.790 117.993 -1.203 RESID 17 (H): HA 4.100 4.100 4.998 -0.898 RESID 17 (H): CA 52.820 52.820 52.760 0.060 RESID 17 (H): CB 28.400 28.400 30.881 -2.481 RESID 17 (H): H 8.130 8.130 7.794 0.336 RESID 18 (P): CA 63.800 63.800 63.502 0.298 RESID 18 (P): CB 30.800 30.800 32.755 -1.955 RESID 19 (G): N 110.260 110.260 106.143 4.117 RESID 19 (G): CA 45.490 45.490 44.877 0.614 RESID 19 (G): H 8.730 8.730 8.068 0.662 RESID 20 (L): N 122.650 122.650 124.372 -1.722 RESID 20 (L): HA 4.090 4.090 4.691 -0.601 RESID 20 (L): CA 57.060 57.060 55.502 1.558 RESID 20 (L): H 7.980 7.980 8.514 -0.534 RESID 21 (G): N 107.000 107.000 108.483 -1.483 RESID 21 (G): CA 46.710 46.710 46.980 -0.271 RESID 21 (G): H 8.570 8.570 8.578 -0.008 RESID 22 (E): N 121.610 121.610 121.448 0.162 RESID 22 (E): HA 3.990 3.990 4.036 -0.046 RESID 22 (E): CA 58.280 58.280 58.931 -0.651 RESID 22 (E): CB 28.010 28.010 29.049 -1.039 RESID 22 (E): H 8.100 8.100 8.964 -0.864 RESID 23 (Y): N 120.870 120.870 121.766 -0.896 RESID 23 (Y): CA 60.380 60.380 61.483 -1.103 RESID 23 (Y): CB 37.750 37.750 38.644 -0.894 RESID 23 (Y): H 7.910 7.910 7.623 0.287 RESID 24 (A): N 121.420 121.420 121.695 -0.275 RESID 24 (A): HA 4.140 4.140 3.957 0.183 RESID 24 (A): CA 54.260 54.260 55.048 -0.788 RESID 24 (A): H 8.410 8.410 8.384 0.026 RESID 25 (A): N 120.220 120.220 122.275 -2.055 RESID 25 (A): CA 54.370 54.370 55.069 -0.700 RESID 25 (A): H 8.090 8.090 8.426 -0.336 RESID 26 (C): N 116.760 116.760 117.413 -0.653 RESID 26 (C): CA 61.180 61.180 61.732 -0.552 RESID 26 (C): CB 26.390 26.390 25.890 0.500 RESID 26 (C): H 7.950 7.950 8.213 -0.263 RESID 27 (Q): N 118.690 118.690 121.140 -2.450 RESID 27 (Q): CA 55.970 55.970 59.620 -3.650 RESID 27 (Q): H 8.060 8.060 8.286 -0.226 RESID 28 (S): N 115.490 115.490 116.097 -0.607 RESID 28 (S): HA 3.990 3.990 4.179 -0.189 RESID 28 (S): CA 61.110 61.110 61.990 -0.880 RESID 28 (S): H 7.980 7.980 8.484 -0.504 RESID 29 (H): N 120.880 120.880 122.441 -1.561 RESID 29 (H): CA 58.190 58.190 59.723 -1.533 RESID 29 (H): CB 27.460 27.460 29.976 -2.516 RESID 29 (H): H 8.180 8.180 8.284 -0.104 RESID 30 (A): N 122.920 122.920 121.741 1.179 RESID 30 (A): CA 54.560 54.560 55.149 -0.589 RESID 30 (A): CB 17.490 17.490 18.342 -0.852 RESID 30 (A): H 8.040 8.040 8.353 -0.313 RESID 31 (F): N 119.340 119.340 119.677 -0.337 RESID 31 (F): CA 60.370 60.370 60.981 -0.611 RESID 31 (F): CB 38.520 38.520 39.274 -0.754 RESID 31 (F): H 8.230 8.230 8.441 -0.211 RESID 32 (M): N 118.110 118.110 119.865 -1.755 RESID 32 (M): HA 4.050 4.050 3.848 0.202 RESID 32 (M): CA 58.280 58.280 59.860 -1.580 RESID 32 (M): CB 31.090 31.090 32.387 -1.297 RESID 32 (M): H 8.120 8.120 8.475 -0.355 RESID 33 (K): N 119.040 119.040 119.006 0.034 RESID 33 (K): HA 3.930 3.930 3.730 0.200 RESID 33 (K): CA 59.040 59.040 59.592 -0.552 RESID 33 (K): CB 30.990 30.990 32.219 -1.229 RESID 33 (K): H 7.970 7.970 8.040 -0.070 RESID 34 (G): N 108.840 108.840 106.944 1.896 RESID 34 (G): CA 46.610 46.610 47.124 -0.514 RESID 34 (G): H 8.030 8.030 8.112 -0.082 RESID 35 (V): N 122.910 122.910 122.607 0.303 RESID 35 (V): HA 4.220 4.220 3.372 0.848 RESID 35 (V): CA 66.310 66.310 66.321 -0.011 RESID 35 (V): CB 30.560 30.560 31.512 -0.952 RESID 35 (V): H 8.090 8.090 7.958 0.132 RESID 36 (F): N 120.020 120.020 119.480 0.540 RESID 36 (F): CA 61.350 61.350 62.748 -1.398 RESID 36 (F): CB 38.090 38.090 38.549 -0.459 RESID 36 (F): H 8.350 8.350 8.455 -0.105 RESID 37 (T): N 116.980 116.980 115.941 1.039 RESID 37 (T): HA 4.050 4.050 3.990 0.060 RESID 37 (T): CA 66.000 66.000 66.849 -0.849 RESID 37 (T): CB 68.270 68.270 68.843 -0.573 RESID 37 (T): H 8.520 8.520 8.243 0.277 RESID 38 (F): N 123.090 123.090 120.801 2.289 RESID 38 (F): HA 4.360 4.360 4.265 0.095 RESID 38 (F): CA 61.140 61.140 60.904 0.235 RESID 38 (F): CB 41.200 41.200 39.178 2.022 RESID 38 (F): H 8.010 8.010 8.055 -0.045 RESID 39 (V): N 117.280 117.280 120.440 -3.160 RESID 39 (V): HA 4.210 4.210 3.512 0.698 RESID 39 (V): CA 66.000 66.000 66.579 -0.579 RESID 39 (V): CB 30.860 30.860 31.693 -0.833 RESID 39 (V): H 8.530 8.530 9.008 -0.478 RESID 40 (T): N 109.470 109.470 115.433 -5.963 RESID 40 (T): HA 4.060 4.060 4.005 0.055 RESID 40 (T): CA 63.390 63.390 65.687 -2.297 RESID 40 (T): CB 68.650 68.650 68.120 0.531 RESID 40 (T): H 7.700 7.700 8.277 -0.577 RESID 41 (G): N 110.770 110.770 107.082 3.688 RESID 41 (G): CA 45.580 45.580 45.630 -0.050 RESID 41 (G): H 7.700 7.700 7.870 -0.170 RESID 42 (T): N 114.520 114.520 115.579 -1.059 RESID 42 (T): CA 63.300 63.300 63.189 0.111 RESID 42 (T): CB 69.490 69.490 67.059 2.431 RESID 42 (T): H 7.720 7.720 8.092 -0.372 RESID 43 (G): N 109.540 109.540 110.567 -1.027 RESID 43 (G): CA 46.250 46.250 45.989 0.261 RESID 43 (G): H 8.110 8.110 8.779 -0.669 RESID 44 (M): N 120.240 120.240 121.075 -0.835 RESID 44 (M): HA 4.100 4.100 4.008 0.092 RESID 44 (M): CA 57.700 57.700 58.703 -1.003 RESID 44 (M): CB 32.030 32.030 32.574 -0.544 RESID 44 (M): H 7.730 7.730 7.922 -0.192 RESID 45 (A): N 121.560 121.560 121.070 0.490 RESID 45 (A): CA 54.440 54.440 55.038 -0.598 RESID 45 (A): CB 17.400 17.400 17.725 -0.325 RESID 45 (A): H 7.950 7.950 7.776 0.174 RESID 46 (F): N 118.260 118.260 118.885 -0.625 RESID 46 (F): HA 3.930 3.930 4.427 -0.497 RESID 46 (F): CA 59.820 59.820 59.748 0.072 RESID 46 (F): CB 38.260 38.260 38.459 -0.199 RESID 46 (F): H 7.860 7.860 8.061 -0.201 RESID 47 (G): N 107.300 107.300 109.024 -1.724 RESID 47 (G): CA 46.560 46.560 47.304 -0.744 RESID 47 (G): H 8.200 8.200 8.613 -0.413 RESID 48 (L): N 121.920 121.920 123.025 -1.105 RESID 48 (L): HA 4.040 4.040 4.069 -0.029 RESID 48 (L): CA 57.580 57.580 58.367 -0.787 RESID 48 (L): CB 40.790 40.790 42.021 -1.231 RESID 48 (L): H 8.180 8.180 8.315 -0.135 RESID 49 (Q): N 118.270 118.270 118.230 0.040 RESID 49 (Q): HA 3.830 3.830 3.934 -0.104 RESID 49 (Q): CA 58.880 58.880 59.264 -0.384 RESID 49 (Q): CB 27.240 27.240 28.660 -1.420 RESID 49 (Q): H 8.080 8.080 8.171 -0.091 RESID 50 (M): N 117.630 117.630 120.035 -2.405 RESID 50 (M): HA 4.010 4.010 4.216 -0.206 RESID 50 (M): CA 57.730 57.730 58.694 -0.964 RESID 50 (M): CB 27.160 27.160 32.643 -5.483 RESID 50 (M): H 7.880 7.880 8.304 -0.424 RESID 51 (F): N 119.550 119.550 119.343 0.207 RESID 51 (F): CA 60.850 60.850 61.852 -1.002 RESID 51 (F): CB 38.720 38.720 39.117 -0.397 RESID 51 (F): H 7.890 7.890 8.384 -0.494 RESID 52 (I): N 117.950 117.950 113.885 4.065 RESID 52 (I): HA 4.050 4.050 4.041 0.009 RESID 52 (I): CA 63.560 63.560 64.104 -0.544 RESID 52 (I): CB 36.810 36.810 37.871 -1.061 RESID 52 (I): H 8.110 8.110 8.159 -0.049 RESID 53 (Q): N 117.360 117.360 119.991 -2.631 RESID 53 (Q): CA 57.200 57.200 58.491 -1.291 RESID 53 (Q): CB 27.870 27.870 28.370 -0.500 RESID 53 (Q): H 7.930 7.930 8.364 -0.434 RESID 54 (R): N 116.840 116.840 118.517 -1.677 RESID 54 (R): HA 3.950 3.950 4.189 -0.239 RESID 54 (R): CA 56.480 56.480 57.706 -1.226 RESID 54 (R): CB 28.970 28.970 29.967 -0.997 RESID 54 (R): H 7.540 7.540 7.890 -0.350 RESID 55 (K): N 117.900 117.900 117.892 0.008 RESID 55 (K): HA 4.080 4.080 4.314 -0.234 RESID 55 (K): CA 55.030 55.030 56.915 -1.885 RESID 55 (K): CB 32.010 32.010 32.578 -0.568 RESID 55 (K): H 7.660 7.660 7.527 0.133 RESID 56 (F): N 121.060 121.060 120.559 0.501 RESID 56 (F): CA 55.190 55.190 55.173 0.016 RESID 56 (F): CB 38.970 38.970 39.815 -0.844 RESID 56 (F): H 8.080 8.080 7.814 0.266 RESID 57 (P): CA 62.390 62.390 63.556 -1.166 RESID 57 (P): CB 30.580 30.580 31.714 -1.134 RESID 58 (Y): N 120.240 120.240 120.450 -0.210 RESID 58 (Y): CA 55.770 55.770 55.498 0.272 RESID 58 (Y): CB 40.220 40.220 38.758 1.462 RESID 58 (Y): H 7.700 7.700 7.981 -0.281 RESID 59 (P): CA 62.130 62.130 63.800 -1.670 RESID 59 (P): CB 33.340 33.340 32.130 1.210 RESID 60 (L): N 122.210 122.210 120.193 2.017 RESID 60 (L): CA 54.250 54.250 54.248 0.002 RESID 60 (L): CB 41.470 41.470 42.827 -1.357 RESID 60 (L): H 7.880 7.880 7.794 0.086 RESID 61 (Q): N 122.470 122.470 120.375 2.095 RESID 61 (Q): CA 54.170 54.170 55.314 -1.144 RESID 61 (Q): H 7.970 7.970 8.267 -0.297 RESID 62 (W): N 124.590 124.590 124.545 0.045 RESID 62 (W): CA 59.830 59.830 60.075 -0.245 RESID 62 (W): CB 28.800 28.800 29.163 -0.363 RESID 62 (W): H 8.240 8.240 8.570 -0.330 RESID 63 (S): N 113.320 113.320 115.677 -2.357 RESID 63 (S): CA 61.100 61.100 61.629 -0.529 RESID 63 (S): H 8.410 8.410 9.329 -0.919 RESID 64 (L): N 123.230 123.230 122.803 0.427 RESID 64 (L): CA 56.880 56.880 57.630 -0.750 RESID 64 (L): CB 40.830 40.830 41.967 -1.137 RESID 64 (L): H 7.230 7.230 7.921 -0.691 RESID 65 (L): N 119.400 119.400 120.144 -0.744 RESID 65 (L): HA 3.890 3.890 4.032 -0.142 RESID 65 (L): CA 57.580 57.580 58.345 -0.765 RESID 65 (L): CB 40.710 40.710 42.015 -1.305 RESID 65 (L): H 7.510 7.510 8.753 -1.243 RESID 66 (V): N 116.950 116.950 119.194 -2.244 RESID 66 (V): HA 3.960 3.960 3.626 0.334 RESID 66 (V): CA 66.260 66.260 66.772 -0.512 RESID 66 (V): CB 30.570 30.570 31.322 -0.752 RESID 66 (V): H 7.950 7.950 8.257 -0.306 RESID 67 (A): N 120.650 120.650 122.599 -1.949 RESID 67 (A): HA 4.000 4.000 3.938 0.062 RESID 67 (A): CA 54.780 54.780 55.124 -0.344 RESID 67 (A): CB 17.440 17.440 18.093 -0.653 RESID 67 (A): H 7.450 7.450 7.877 -0.427 RESID 68 (V): N 118.440 118.440 118.687 -0.247 RESID 68 (V): HA 3.750 3.750 3.625 0.125 RESID 68 (V): CA 65.250 65.250 67.127 -1.877 RESID 68 (V): CB 30.850 30.850 32.105 -1.255 RESID 68 (V): H 7.960 7.960 7.966 -0.006 RESID 69 (V): N 120.800 120.800 120.522 0.278 RESID 69 (V): HA 4.220 4.220 3.611 0.609 RESID 69 (V): CA 66.020 66.020 67.440 -1.420 RESID 69 (V): CB 30.850 30.850 31.398 -0.547 RESID 69 (V): H 8.080 8.080 8.428 -0.348 RESID 70 (A): N 121.740 121.740 120.582 1.158 RESID 70 (A): HA 3.920 3.920 4.246 -0.326 RESID 70 (A): CA 54.920 54.920 55.297 -0.377 RESID 70 (A): CB 17.620 17.620 18.027 -0.407 RESID 70 (A): H 8.660 8.660 8.603 0.057 RESID 71 (G): N 103.450 103.450 107.160 -3.710 RESID 71 (G): CA 46.300 46.300 46.984 -0.684 RESID 71 (G): H 8.010 8.010 8.141 -0.131 RESID 72 (S): N 118.160 118.160 117.780 0.380 RESID 72 (S): CA 61.260 61.260 61.190 0.070 RESID 72 (S): CB 62.870 62.870 63.235 -0.365 RESID 72 (S): H 7.870 7.870 8.170 -0.300 RESID 73 (V): N 121.340 121.340 122.190 -0.850 RESID 73 (V): CA 65.750 65.750 67.292 -1.542 RESID 73 (V): CB 30.740 30.740 31.808 -1.068 RESID 73 (V): H 8.050 8.050 8.260 -0.210 RESID 74 (V): N 118.680 118.680 118.572 0.108 RESID 74 (V): CA 65.770 65.770 67.029 -1.259 RESID 74 (V): CB 30.740 30.740 31.069 -0.329 RESID 74 (V): H 7.880 7.880 8.549 -0.669 RESID 75 (S): N 114.750 114.750 115.783 -1.033 RESID 75 (S): HA 4.100 4.100 4.175 -0.075 RESID 75 (S): CA 60.870 60.870 61.558 -0.688 RESID 75 (S): CB 62.340 62.340 63.048 -0.708 RESID 75 (S): H 7.870 7.870 8.107 -0.237 RESID 76 (Y): N 121.110 121.110 121.857 -0.747 RESID 76 (Y): CA 60.050 60.050 61.754 -1.704 RESID 76 (Y): CB 37.980 37.980 38.565 -0.585 RESID 76 (Y): H 7.860 7.860 8.552 -0.692 RESID 77 (G): N 107.300 107.300 106.741 0.559 RESID 77 (G): CA 46.560 46.560 47.309 -0.749 RESID 77 (G): H 8.200 8.200 8.547 -0.347 RESID 78 (V): N 119.470 119.470 118.694 0.776 RESID 78 (V): HA 4.170 4.170 3.903 0.267 RESID 78 (V): CA 64.650 64.650 66.359 -1.709 RESID 78 (V): H 8.140 8.140 8.658 -0.518 RESID 79 (T): N 112.100 112.100 117.244 -5.144 RESID 79 (T): CA 63.460 63.460 66.421 -2.961 RESID 79 (T): CB 68.650 68.650 68.419 0.231 RESID 79 (T): H 7.640 7.640 8.075 -0.435 RESID 80 (R): N 120.770 120.770 121.810 -1.040 RESID 80 (R): HA 4.160 4.160 4.212 -0.052 RESID 80 (R): CA 56.790 56.790 58.829 -2.039 RESID 80 (R): CB 29.430 29.430 29.966 -0.536 RESID 80 (R): H 7.680 7.680 8.174 -0.494 RESID 81 (V): N 118.370 118.370 117.602 0.768 RESID 81 (V): HA 3.920 3.920 3.870 0.050 RESID 81 (V): CA 63.340 63.340 66.794 -3.454 RESID 81 (V): CB 31.260 31.260 31.390 -0.130 RESID 81 (V): H 7.730 7.730 8.284 -0.553 RESID 82 (E): N 120.620 120.620 119.992 0.628 RESID 82 (E): CA 56.320 56.320 59.454 -3.134 RESID 82 (E): CB 27.930 27.930 29.382 -1.452 RESID 82 (E): H 7.920 7.920 8.614 -0.694 RESID 83 (S): N 116.240 116.240 116.557 -0.317 RESID 83 (S): CA 59.250 59.250 62.246 -2.996 RESID 83 (S): CB 63.160 63.160 63.215 -0.055 RESID 83 (S): H 7.960 7.960 8.069 -0.109 RESID 84 (E): N 123.280 123.280 122.075 1.205 RESID 84 (E): HA 4.080 4.080 4.026 0.054 RESID 84 (E): CA 57.860 57.860 59.843 -1.983 RESID 84 (E): CB 28.190 28.190 29.614 -1.424 RESID 84 (E): H 8.470 8.470 8.084 0.386 RESID 85 (K): N 118.650 118.650 119.296 -0.646 RESID 85 (K): HA 4.100 4.100 4.130 -0.030 RESID 85 (K): CA 57.780 57.780 59.057 -1.277 RESID 85 (K): CB 31.380 31.380 32.207 -0.827 RESID 85 (K): H 7.940 7.940 8.170 -0.230 RESID 86 (C): N 117.070 117.070 119.126 -2.056 RESID 86 (C): CA 60.910 60.910 63.507 -2.597 RESID 86 (C): CB 26.740 26.740 26.685 0.055 RESID 86 (C): H 7.840 7.840 8.113 -0.273 RESID 87 (N): N 119.370 119.370 119.073 0.297 RESID 87 (N): HA 4.130 4.130 4.683 -0.553 RESID 87 (N): CA 55.750 55.750 56.608 -0.858 RESID 87 (N): CB 38.050 38.050 38.308 -0.258 RESID 87 (N): H 8.110 8.110 8.705 -0.595 RESID 88 (N): N 117.570 117.570 119.571 -2.001 RESID 88 (N): HA 4.280 4.280 4.577 -0.297 RESID 88 (N): CA 55.190 55.190 56.111 -0.921 RESID 88 (N): CB 37.400 37.400 38.319 -0.919 RESID 88 (N): H 8.280 8.280 8.266 0.014 RESID 89 (L): N 121.940 121.940 121.668 0.272 RESID 89 (L): HA 4.070 4.070 4.006 0.064 RESID 89 (L): CA 57.580 57.580 58.250 -0.670 RESID 89 (L): CB 40.490 40.490 41.004 -0.513 RESID 89 (L): H 7.790 7.790 8.288 -0.498 RESID 90 (W): N 119.220 119.220 121.496 -2.276 RESID 90 (W): CA 59.120 59.120 61.804 -2.684 RESID 90 (W): CB 28.800 28.800 29.285 -0.485 RESID 90 (W): H 7.850 7.850 8.171 -0.321 RESID 91 (L): N 117.870 117.870 120.138 -2.268 RESID 91 (L): CA 57.300 57.300 57.888 -0.588 RESID 91 (L): CB 40.610 40.610 41.938 -1.328 RESID 91 (L): H 7.920 7.920 8.649 -0.729 RESID 92 (F): N 121.280 121.280 118.425 2.855 RESID 92 (F): CA 60.390 60.390 62.005 -1.615 RESID 92 (F): CB 37.980 37.980 38.661 -0.681 RESID 92 (F): H 7.860 7.860 8.272 -0.412 RESID 93 (L): N 119.860 119.860 119.403 0.457 RESID 93 (L): CA 56.860 56.860 58.169 -1.309 RESID 93 (L): CB 40.550 40.550 41.891 -1.341 RESID 93 (L): H 7.980 7.980 8.705 -0.725 RESID 94 (E): N 114.660 114.660 118.768 -4.108 RESID 94 (E): HA 3.810 3.810 3.861 -0.051 RESID 94 (E): CA 57.210 57.210 58.848 -1.638 RESID 94 (E): CB 28.470 28.470 29.241 -0.772 RESID 94 (E): H 7.890 7.890 8.002 -0.112 RESID 95 (T): N 108.260 108.260 111.065 -2.805 RESID 95 (T): CA 62.150 62.150 62.070 0.080 RESID 95 (T): CB 70.810 70.810 69.358 1.452 RESID 95 (T): H 7.690 7.690 7.307 0.383 RESID 96 (G): N 112.220 112.220 110.318 1.902 RESID 96 (G): CA 45.410 45.410 44.886 0.524 RESID 96 (G): H 8.240 8.240 7.681 0.559 RESID 97 (Q): N 117.950 117.950 121.761 -3.811 RESID 97 (Q): HA 4.200 4.200 4.323 -0.123 RESID 97 (Q): CA 54.430 54.430 54.694 -0.264 RESID 97 (Q): CB 29.910 29.910 27.584 2.326 RESID 97 (Q): H 7.640 7.640 8.208 -0.568 RESID 98 (L): N 123.810 123.810 124.043 -0.233 RESID 98 (L): HA 4.360 4.360 4.465 -0.105 RESID 98 (L): CA 52.650 52.650 53.922 -1.272 RESID 98 (L): CB 40.460 40.460 42.445 -1.985 RESID 98 (L): H 8.270 8.270 7.684 0.586 RESID 99 (P): CA 63.180 63.180 62.328 0.852 RESID 99 (P): CB 30.840 30.840 32.484 -1.644 RESID 100 (K): N 120.630 120.630 120.432 0.198 RESID 100 (K): CA 55.730 55.730 56.086 -0.355 RESID 100 (K): CB 32.280 32.280 33.110 -0.830 RESID 100 (K): H 8.090 8.090 8.352 -0.262 RESID 101 (D): N 120.920 120.920 121.018 -0.098 RESID 101 (D): HA 4.190 4.190 4.814 -0.624 RESID 101 (D): CA 54.000 54.000 54.315 -0.315 RESID 101 (D): CB 40.330 40.330 42.222 -1.892 RESID 101 (D): H 8.190 8.190 8.407 -0.217 RESID 102 (R): N 122.210 122.210 122.612 -0.402 RESID 102 (R): CA 55.590 55.590 56.691 -1.101 RESID 102 (R): CB 29.630 29.630 31.268 -1.638 RESID 102 (R): H 8.130 8.130 8.471 -0.341 RESID 103 (S): N 117.230 117.230 119.880 -2.650 RESID 103 (S): HA 4.280 4.280 4.275 0.005 RESID 103 (S): CA 58.470 58.470 59.329 -0.859 RESID 103 (S): CB 63.080 63.080 63.568 -0.488 RESID 103 (S): H 8.290 8.290 8.528 -0.238 RESID 104 (T): N 115.430 115.430 112.613 2.817 RESID 104 (T): CA 61.570 61.570 62.872 -1.302 RESID 104 (T): CB 69.030 69.030 68.335 0.694 RESID 104 (T): H 8.020 8.020 8.016 0.004 RESID 105 (D): N 122.780 122.780 121.629 1.151 RESID 105 (D): CA 54.210 54.210 54.361 -0.151 RESID 105 (D): CB 40.380 40.380 41.219 -0.840 RESID 105 (D): H 8.120 8.120 8.162 -0.042 RESID 106 (Q): N 120.960 120.960 119.354 1.606 RESID 106 (Q): CA 55.420 55.420 57.055 -1.635 RESID 106 (Q): CB 28.310 28.310 29.176 -0.866 RESID 106 (Q): H 8.140 8.140 8.260 -0.120 RESID 107 (R): N 123.010 123.010 121.178 1.832 RESID 107 (R): HA 4.210 4.210 4.727 -0.517 RESID 107 (R): CA 55.560 55.560 56.005 -0.445 RESID 107 (R): CB 29.920 29.920 31.448 -1.528 RESID 107 (R): H 8.180 8.180 8.639 -0.459 N HA C CA CB H RESID 3 (N): -1.914 -0.732 ----- -0.957 -1.005 -0.180 RESID 4 (L): 2.345 -0.479 ----- -0.422 -0.495 -0.351 RESID 5 (G): -0.156 ----- ----- 1.201 ----- 0.253 RESID 6 (L): 0.002 -0.403 ----- -0.981 -1.546 -0.434 RESID 7 (S): 0.178 -0.120 ----- -1.799 -0.772 -0.038 RESID 8 (R): -1.698 0.079 ----- -1.834 -0.611 -0.401 RESID 9 (V): -0.510 0.608 ----- -1.908 -0.634 0.068 RESID 10 (D): -0.518 ----- ----- -3.021 -2.454 0.004 RESID 11 (D): 1.088 ----- ----- -2.681 -2.961 -0.220 RESID 12 (A): -2.275 ----- ----- -0.714 6.130 -0.060 RESID 13 (V): -2.039 0.585 ----- -1.859 -0.692 -0.151 RESID 14 (A): 0.341 0.009 ----- -1.126 -0.685 0.029 RESID 15 (A): -0.438 ----- ----- -0.808 -0.266 -0.290 RESID 16 (K): -1.458 -0.107 ----- -2.174 -0.738 -0.297 RESID 17 (H): -1.203 -0.898 ----- 0.060 -2.481 0.336 RESID 18 (P): ----- ----- ----- 0.298 -1.955 ----- RESID 19 (G): 4.117 ----- ----- 0.614 ----- 0.662 RESID 20 (L): -1.722 -0.601 ----- 1.558 ----- -0.534 RESID 21 (G): -1.483 ----- ----- -0.271 ----- -0.008 RESID 22 (E): 0.162 -0.046 ----- -0.651 -1.039 -0.864 RESID 23 (Y): -0.896 ----- ----- -1.103 -0.894 0.287 RESID 24 (A): -0.275 0.183 ----- -0.788 ----- 0.026 RESID 25 (A): -2.055 ----- ----- -0.700 ----- -0.336 RESID 26 (C): -0.653 ----- ----- -0.552 0.500 -0.263 RESID 27 (Q): -2.450 ----- ----- -3.650 ----- -0.226 RESID 28 (S): -0.607 -0.189 ----- -0.880 ----- -0.504 RESID 29 (H): -1.561 ----- ----- -1.533 -2.516 -0.104 RESID 30 (A): 1.179 ----- ----- -0.589 -0.852 -0.313 RESID 31 (F): -0.337 ----- ----- -0.611 -0.754 -0.211 RESID 32 (M): -1.755 0.202 ----- -1.580 -1.297 -0.355 RESID 33 (K): 0.034 0.200 ----- -0.552 -1.229 -0.070 RESID 34 (G): 1.896 ----- ----- -0.514 ----- -0.082 RESID 35 (V): 0.303 0.848 ----- -0.011 -0.952 0.132 RESID 36 (F): 0.540 ----- ----- -1.398 -0.459 -0.105 RESID 37 (T): 1.039 0.060 ----- -0.849 -0.573 0.277 RESID 38 (F): 2.289 0.095 ----- 0.235 2.022 -0.045 RESID 39 (V): -3.160 0.698 ----- -0.579 -0.833 -0.478 RESID 40 (T): -5.963 0.055 ----- -2.297 0.531 -0.577 RESID 41 (G): 3.688 ----- ----- -0.050 ----- -0.170 RESID 42 (T): -1.059 ----- ----- 0.111 2.431 -0.372 RESID 43 (G): -1.027 ----- ----- 0.261 ----- -0.669 RESID 44 (M): -0.835 0.092 ----- -1.003 -0.544 -0.192 RESID 45 (A): 0.490 ----- ----- -0.598 -0.325 0.174 RESID 46 (F): -0.625 -0.497 ----- 0.072 -0.199 -0.201 RESID 47 (G): -1.724 ----- ----- -0.744 ----- -0.413 RESID 48 (L): -1.105 -0.029 ----- -0.787 -1.231 -0.135 RESID 49 (Q): 0.040 -0.104 ----- -0.384 -1.420 -0.091 RESID 50 (M): -2.405 -0.206 ----- -0.964 -5.483 -0.424 RESID 51 (F): 0.207 ----- ----- -1.002 -0.397 -0.494 RESID 52 (I): 4.065 0.009 ----- -0.544 -1.061 -0.049 RESID 53 (Q): -2.631 ----- ----- -1.291 -0.500 -0.434 RESID 54 (R): -1.677 -0.239 ----- -1.226 -0.997 -0.350 RESID 55 (K): 0.008 -0.234 ----- -1.885 -0.568 0.133 RESID 56 (F): 0.501 ----- ----- 0.016 -0.844 0.266 RESID 57 (P): ----- ----- ----- -1.166 -1.134 ----- RESID 58 (Y): -0.210 ----- ----- 0.272 1.462 -0.281 RESID 59 (P): ----- ----- ----- -1.670 1.210 ----- RESID 60 (L): 2.017 ----- ----- 0.002 -1.357 0.086 RESID 61 (Q): 2.095 ----- ----- -1.144 ----- -0.297 RESID 62 (W): 0.045 ----- ----- -0.245 -0.363 -0.330 RESID 63 (S): -2.357 ----- ----- -0.529 ----- -0.919 RESID 64 (L): 0.427 ----- ----- -0.750 -1.137 -0.691 RESID 65 (L): -0.744 -0.142 ----- -0.765 -1.305 -1.243 RESID 66 (V): -2.244 0.334 ----- -0.512 -0.752 -0.306 RESID 67 (A): -1.949 0.062 ----- -0.344 -0.653 -0.427 RESID 68 (V): -0.247 0.125 ----- -1.877 -1.255 -0.006 RESID 69 (V): 0.278 0.609 ----- -1.420 -0.547 -0.348 RESID 70 (A): 1.158 -0.326 ----- -0.377 -0.407 0.057 RESID 71 (G): -3.710 ----- ----- -0.684 ----- -0.131 RESID 72 (S): 0.380 ----- ----- 0.070 -0.365 -0.300 RESID 73 (V): -0.850 ----- ----- -1.542 -1.068 -0.210 RESID 74 (V): 0.108 ----- ----- -1.259 -0.329 -0.669 RESID 75 (S): -1.033 -0.075 ----- -0.688 -0.708 -0.237 RESID 76 (Y): -0.747 ----- ----- -1.704 -0.585 -0.692 RESID 77 (G): 0.559 ----- ----- -0.749 ----- -0.347 RESID 78 (V): 0.776 0.267 ----- -1.709 ----- -0.518 RESID 79 (T): -5.144 ----- ----- -2.961 0.231 -0.435 RESID 80 (R): -1.040 -0.052 ----- -2.039 -0.536 -0.494 RESID 81 (V): 0.768 0.050 ----- -3.454 -0.130 -0.553 RESID 82 (E): 0.628 ----- ----- -3.134 -1.452 -0.694 RESID 83 (S): -0.317 ----- ----- -2.996 -0.055 -0.109 RESID 84 (E): 1.205 0.054 ----- -1.983 -1.424 0.386 RESID 85 (K): -0.646 -0.030 ----- -1.277 -0.827 -0.230 RESID 86 (C): -2.056 ----- ----- -2.597 0.055 -0.273 RESID 87 (N): 0.297 -0.553 ----- -0.858 -0.258 -0.595 RESID 88 (N): -2.001 -0.297 ----- -0.921 -0.919 0.014 RESID 89 (L): 0.272 0.064 ----- -0.670 -0.513 -0.498 RESID 90 (W): -2.276 ----- ----- -2.684 -0.485 -0.321 RESID 91 (L): -2.268 ----- ----- -0.588 -1.328 -0.729 RESID 92 (F): 2.855 ----- ----- -1.615 -0.681 -0.412 RESID 93 (L): 0.457 ----- ----- -1.309 -1.341 -0.725 RESID 94 (E): -4.108 -0.051 ----- -1.638 -0.772 -0.112 RESID 95 (T): -2.805 ----- ----- 0.080 1.452 0.383 RESID 96 (G): 1.902 ----- ----- 0.524 ----- 0.559 RESID 97 (Q): -3.811 -0.123 ----- -0.264 2.326 -0.568 RESID 98 (L): -0.233 -0.105 ----- -1.272 -1.985 0.586 RESID 99 (P): ----- ----- ----- 0.852 -1.644 ----- RESID 100 (K): 0.198 ----- ----- -0.355 -0.830 -0.262 RESID 101 (D): -0.098 -0.624 ----- -0.315 -1.892 -0.217 RESID 102 (R): -0.402 ----- ----- -1.101 -1.638 -0.341 RESID 103 (S): -2.650 0.005 ----- -0.859 -0.488 -0.238 RESID 104 (T): 2.817 ----- ----- -1.302 0.694 0.004 RESID 105 (D): 1.151 ----- ----- -0.151 -0.840 -0.042 RESID 106 (Q): 1.606 ----- ----- -1.635 -0.866 -0.120 RESID 107 (R): 1.832 -0.517 ----- -0.445 -1.528 -0.459 DATA CS_STAT_INFO N RMS: 1.856 ppm Count: 102 Average Difference: 0.459 +/- 1.808 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 70 Average Difference: 0.015 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 106 Average Difference: 0.961 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.446 ppm Count: 88 Average Difference: 0.660 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 102 Average Difference: 0.232 +/- 0.324 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 119.922 1.668 RESID 2 (V): CA 61.600 61.600 62.017 -0.417 RESID 2 (V): CB 31.900 31.900 32.181 -0.281 RESID 2 (V): H 8.010 8.010 8.009 0.001 RESID 3 (N): N 122.520 122.520 120.998 1.522 RESID 3 (N): HA 4.020 4.020 4.335 -0.315 RESID 3 (N): CA 52.640 52.640 53.670 -1.030 RESID 3 (N): CB 38.330 38.330 38.664 -0.334 RESID 3 (N): H 8.360 8.360 8.593 -0.233 RESID 4 (L): N 123.830 123.830 121.335 2.495 RESID 4 (L): HA 4.220 4.220 3.957 0.263 RESID 4 (L): CA 54.620 54.620 56.420 -1.800 RESID 4 (L): CB 41.680 41.680 40.427 1.253 RESID 4 (L): H 8.220 8.220 8.589 -0.369 RESID 5 (G): N 106.810 106.810 109.003 -2.193 RESID 5 (G): CA 45.800 45.800 45.053 0.746 RESID 5 (G): H 8.030 8.030 7.665 0.365 RESID 6 (L): N 120.820 120.820 123.675 -2.855 RESID 6 (L): HA 4.050 4.050 3.992 0.058 RESID 6 (L): CA 55.990 55.990 58.069 -2.079 RESID 6 (L): CB 40.800 40.800 42.012 -1.212 RESID 6 (L): H 8.030 8.030 8.654 -0.624 RESID 7 (S): N 115.540 115.540 113.380 2.160 RESID 7 (S): HA 4.100 4.100 4.109 -0.009 RESID 7 (S): CA 60.580 60.580 61.348 -0.768 RESID 7 (S): CB 62.060 62.060 62.427 -0.367 RESID 7 (S): H 8.360 8.360 8.358 0.002 RESID 8 (R): N 120.690 120.690 121.526 -0.836 RESID 8 (R): HA 4.160 4.160 4.185 -0.025 RESID 8 (R): CA 57.350 57.350 59.034 -1.684 RESID 8 (R): CB 29.230 29.230 29.891 -0.661 RESID 8 (R): H 7.830 7.830 8.231 -0.401 RESID 9 (V): N 119.330 119.330 120.023 -0.693 RESID 9 (V): HA 4.170 4.170 3.709 0.461 RESID 9 (V): CA 64.720 64.720 67.163 -2.443 RESID 9 (V): CB 30.900 30.900 31.509 -0.609 RESID 9 (V): H 7.620 7.620 8.572 -0.952 RESID 10 (D): N 119.520 119.520 119.883 -0.363 RESID 10 (D): CA 54.960 54.960 57.636 -2.676 RESID 10 (D): CB 37.800 37.800 40.439 -2.639 RESID 10 (D): H 8.180 8.180 8.221 -0.041 RESID 11 (D): N 121.550 121.550 121.200 0.350 RESID 11 (D): CA 54.440 54.440 57.280 -2.840 RESID 11 (D): CB 37.840 37.840 40.921 -3.081 RESID 11 (D): H 7.950 7.950 8.439 -0.489 RESID 12 (A): N 120.220 120.220 122.653 -2.433 RESID 12 (A): CA 54.370 54.370 55.242 -0.872 RESID 12 (A): CB 24.730 24.730 18.498 6.232 RESID 12 (A): H 8.090 8.090 8.132 -0.042 RESID 13 (V): N 116.910 116.910 115.118 1.792 RESID 13 (V): HA 4.140 4.140 3.678 0.462 RESID 13 (V): CA 64.900 64.900 65.743 -0.843 RESID 13 (V): CB 31.000 31.000 31.436 -0.436 RESID 13 (V): H 7.980 7.980 8.327 -0.347 RESID 14 (A): N 122.200 122.200 123.457 -1.257 RESID 14 (A): HA 4.020 4.020 4.213 -0.193 RESID 14 (A): CA 53.800 53.800 55.072 -1.272 RESID 14 (A): CB 17.790 17.790 18.366 -0.576 RESID 14 (A): H 8.030 8.030 8.335 -0.305 RESID 15 (A): N 118.600 118.600 118.770 -0.170 RESID 15 (A): CA 53.230 53.230 54.421 -1.191 RESID 15 (A): CB 18.010 18.010 18.562 -0.552 RESID 15 (A): H 7.530 7.530 8.061 -0.531 RESID 16 (K): N 115.820 115.820 117.367 -1.547 RESID 16 (K): HA 4.080 4.080 4.240 -0.160 RESID 16 (K): CA 55.670 55.670 57.533 -1.863 RESID 16 (K): CB 32.640 32.640 33.598 -0.958 RESID 16 (K): H 7.490 7.490 7.829 -0.339 RESID 17 (H): N 116.790 116.790 119.023 -2.233 RESID 17 (H): HA 4.100 4.100 4.939 -0.839 RESID 17 (H): CA 52.820 52.820 52.631 0.189 RESID 17 (H): CB 28.400 28.400 30.966 -2.566 RESID 17 (H): H 8.130 8.130 8.467 -0.337 RESID 18 (P): CA 63.800 63.800 62.907 0.893 RESID 18 (P): CB 30.800 30.800 32.907 -2.107 RESID 19 (G): N 110.260 110.260 108.261 1.999 RESID 19 (G): CA 45.490 45.490 45.094 0.396 RESID 19 (G): H 8.730 8.730 8.449 0.281 RESID 20 (L): N 122.650 122.650 125.881 -3.231 RESID 20 (L): HA 4.090 4.090 4.403 -0.313 RESID 20 (L): CA 57.060 57.060 57.012 0.048 RESID 20 (L): H 7.980 7.980 8.267 -0.287 RESID 21 (G): N 107.000 107.000 106.888 0.112 RESID 21 (G): CA 46.710 46.710 47.478 -0.769 RESID 21 (G): H 8.570 8.570 8.957 -0.387 RESID 22 (E): N 121.610 121.610 121.958 -0.348 RESID 22 (E): HA 3.990 3.990 4.038 -0.048 RESID 22 (E): CA 58.280 58.280 59.590 -1.310 RESID 22 (E): CB 28.010 28.010 29.344 -1.334 RESID 22 (E): H 8.100 8.100 8.273 -0.173 RESID 23 (Y): N 120.870 120.870 120.126 0.744 RESID 23 (Y): CA 60.380 60.380 60.930 -0.550 RESID 23 (Y): CB 37.750 37.750 37.913 -0.163 RESID 23 (Y): H 7.910 7.910 7.800 0.110 RESID 24 (A): N 121.420 121.420 121.744 -0.324 RESID 24 (A): HA 4.140 4.140 4.055 0.085 RESID 24 (A): CA 54.260 54.260 54.945 -0.685 RESID 24 (A): H 8.410 8.410 8.754 -0.344 RESID 25 (A): N 120.220 120.220 122.094 -1.874 RESID 25 (A): CA 54.370 54.370 55.094 -0.724 RESID 25 (A): H 8.090 8.090 8.551 -0.461 RESID 26 (C): N 116.760 116.760 117.190 -0.430 RESID 26 (C): CA 61.180 61.180 61.746 -0.566 RESID 26 (C): CB 26.390 26.390 26.709 -0.319 RESID 26 (C): H 7.950 7.950 8.499 -0.549 RESID 27 (Q): N 118.690 118.690 121.204 -2.514 RESID 27 (Q): CA 55.970 55.970 59.807 -3.837 RESID 27 (Q): H 8.060 8.060 8.304 -0.244 RESID 28 (S): N 115.490 115.490 115.074 0.416 RESID 28 (S): HA 3.990 3.990 4.092 -0.102 RESID 28 (S): CA 61.110 61.110 61.523 -0.413 RESID 28 (S): H 7.980 7.980 8.642 -0.662 RESID 29 (H): N 120.880 120.880 121.774 -0.894 RESID 29 (H): CA 58.190 58.190 59.789 -1.599 RESID 29 (H): CB 27.460 27.460 29.945 -2.486 RESID 29 (H): H 8.180 8.180 8.387 -0.207 RESID 30 (A): N 122.920 122.920 122.886 0.034 RESID 30 (A): CA 54.560 54.560 55.418 -0.858 RESID 30 (A): CB 17.490 17.490 18.276 -0.786 RESID 30 (A): H 8.040 8.040 8.006 0.034 RESID 31 (F): N 119.340 119.340 119.973 -0.633 RESID 31 (F): CA 60.370 60.370 61.731 -1.361 RESID 31 (F): CB 38.520 38.520 39.156 -0.636 RESID 31 (F): H 8.230 8.230 8.267 -0.037 RESID 32 (M): N 118.110 118.110 118.765 -0.655 RESID 32 (M): HA 4.050 4.050 4.108 -0.058 RESID 32 (M): CA 58.280 58.280 59.372 -1.092 RESID 32 (M): CB 31.090 31.090 32.639 -1.550 RESID 32 (M): H 8.120 8.120 8.744 -0.624 RESID 33 (K): N 119.040 119.040 119.731 -0.691 RESID 33 (K): HA 3.930 3.930 3.851 0.079 RESID 33 (K): CA 59.040 59.040 59.892 -0.853 RESID 33 (K): CB 30.990 30.990 32.131 -1.141 RESID 33 (K): H 7.970 7.970 8.372 -0.402 RESID 34 (G): N 108.840 108.840 107.152 1.688 RESID 34 (G): CA 46.610 46.610 47.297 -0.687 RESID 34 (G): H 8.030 8.030 8.220 -0.190 RESID 35 (V): N 122.910 122.910 122.186 0.724 RESID 35 (V): HA 4.220 4.220 3.623 0.597 RESID 35 (V): CA 66.310 66.310 65.569 0.741 RESID 35 (V): CB 30.560 30.560 31.302 -0.742 RESID 35 (V): H 8.090 8.090 7.966 0.124 RESID 36 (F): N 120.020 120.020 121.154 -1.134 RESID 36 (F): CA 61.350 61.350 62.861 -1.512 RESID 36 (F): CB 38.090 38.090 39.075 -0.985 RESID 36 (F): H 8.350 8.350 8.577 -0.227 RESID 37 (T): N 116.980 116.980 115.808 1.172 RESID 37 (T): HA 4.050 4.050 3.997 0.053 RESID 37 (T): CA 66.000 66.000 66.772 -0.772 RESID 37 (T): CB 68.270 68.270 68.915 -0.645 RESID 37 (T): H 8.520 8.520 8.123 0.397 RESID 38 (F): N 123.090 123.090 121.596 1.494 RESID 38 (F): HA 4.360 4.360 4.266 0.094 RESID 38 (F): CA 61.140 61.140 61.919 -0.779 RESID 38 (F): CB 41.200 41.200 39.466 1.734 RESID 38 (F): H 8.010 8.010 8.232 -0.222 RESID 39 (V): N 117.280 117.280 118.999 -1.719 RESID 39 (V): HA 4.210 4.210 3.647 0.563 RESID 39 (V): CA 66.000 66.000 66.425 -0.425 RESID 39 (V): CB 30.860 30.860 31.244 -0.384 RESID 39 (V): H 8.530 8.530 8.660 -0.130 RESID 40 (T): N 109.470 109.470 113.767 -4.297 RESID 40 (T): HA 4.060 4.060 4.179 -0.119 RESID 40 (T): CA 63.390 63.390 63.762 -0.372 RESID 40 (T): CB 68.650 68.650 68.421 0.229 RESID 40 (T): H 7.700 7.700 8.033 -0.333 RESID 41 (G): N 110.770 110.770 108.484 2.286 RESID 41 (G): CA 45.580 45.580 44.867 0.713 RESID 41 (G): H 7.700 7.700 7.801 -0.101 RESID 42 (T): N 114.520 114.520 115.840 -1.320 RESID 42 (T): CA 63.300 63.300 60.734 2.566 RESID 42 (T): CB 69.490 69.490 68.775 0.715 RESID 42 (T): H 7.720 7.720 7.270 0.450 RESID 43 (G): N 109.540 109.540 111.502 -1.962 RESID 43 (G): CA 46.250 46.250 46.671 -0.421 RESID 43 (G): H 8.110 8.110 8.781 -0.671 RESID 44 (M): N 120.240 120.240 119.619 0.621 RESID 44 (M): HA 4.100 4.100 4.115 -0.015 RESID 44 (M): CA 57.700 57.700 58.318 -0.618 RESID 44 (M): CB 32.030 32.030 31.749 0.281 RESID 44 (M): H 7.730 7.730 7.901 -0.171 RESID 45 (A): N 121.560 121.560 122.249 -0.689 RESID 45 (A): CA 54.440 54.440 54.733 -0.293 RESID 45 (A): CB 17.400 17.400 18.000 -0.600 RESID 45 (A): H 7.950 7.950 7.656 0.294 RESID 46 (F): N 118.260 118.260 120.176 -1.916 RESID 46 (F): HA 3.930 3.930 4.160 -0.230 RESID 46 (F): CA 59.820 59.820 60.524 -0.704 RESID 46 (F): CB 38.260 38.260 38.986 -0.726 RESID 46 (F): H 7.860 7.860 8.169 -0.309 RESID 47 (G): N 107.300 107.300 107.371 -0.071 RESID 47 (G): CA 46.560 46.560 47.149 -0.589 RESID 47 (G): H 8.200 8.200 8.598 -0.398 RESID 48 (L): N 121.920 121.920 123.383 -1.463 RESID 48 (L): HA 4.040 4.040 3.935 0.105 RESID 48 (L): CA 57.580 57.580 58.154 -0.574 RESID 48 (L): CB 40.790 40.790 42.067 -1.277 RESID 48 (L): H 8.180 8.180 8.084 0.096 RESID 49 (Q): N 118.270 118.270 117.665 0.605 RESID 49 (Q): HA 3.830 3.830 3.940 -0.110 RESID 49 (Q): CA 58.880 58.880 58.520 0.360 RESID 49 (Q): CB 27.240 27.240 28.223 -0.983 RESID 49 (Q): H 8.080 8.080 8.328 -0.248 RESID 50 (M): N 117.630 117.630 121.198 -3.568 RESID 50 (M): HA 4.010 4.010 4.083 -0.073 RESID 50 (M): CA 57.730 57.730 59.159 -1.429 RESID 50 (M): CB 27.160 27.160 32.810 -5.650 RESID 50 (M): H 7.880 7.880 7.930 -0.050 RESID 51 (F): N 119.550 119.550 120.643 -1.093 RESID 51 (F): CA 60.850 60.850 61.753 -0.903 RESID 51 (F): CB 38.720 38.720 39.373 -0.653 RESID 51 (F): H 7.890 7.890 8.496 -0.606 RESID 52 (I): N 117.950 117.950 118.095 -0.145 RESID 52 (I): HA 4.050 4.050 3.802 0.248 RESID 52 (I): CA 63.560 63.560 64.269 -0.709 RESID 52 (I): CB 36.810 36.810 38.282 -1.472 RESID 52 (I): H 8.110 8.110 8.291 -0.181 RESID 53 (Q): N 117.360 117.360 120.716 -3.356 RESID 53 (Q): CA 57.200 57.200 58.788 -1.588 RESID 53 (Q): CB 27.870 27.870 28.390 -0.520 RESID 53 (Q): H 7.930 7.930 8.270 -0.340 RESID 54 (R): N 116.840 116.840 118.286 -1.446 RESID 54 (R): HA 3.950 3.950 4.117 -0.167 RESID 54 (R): CA 56.480 56.480 58.387 -1.907 RESID 54 (R): CB 28.970 28.970 29.994 -1.024 RESID 54 (R): H 7.540 7.540 7.705 -0.165 RESID 55 (K): N 117.900 117.900 116.978 0.922 RESID 55 (K): HA 4.080 4.080 4.250 -0.170 RESID 55 (K): CA 55.030 55.030 57.064 -2.034 RESID 55 (K): CB 32.010 32.010 33.193 -1.183 RESID 55 (K): H 7.660 7.660 7.353 0.307 RESID 56 (F): N 121.060 121.060 120.226 0.834 RESID 56 (F): CA 55.190 55.190 54.846 0.343 RESID 56 (F): CB 38.970 38.970 39.045 -0.075 RESID 56 (F): H 8.080 8.080 8.306 -0.226 RESID 57 (P): CA 62.390 62.390 63.740 -1.350 RESID 57 (P): CB 30.580 30.580 31.959 -1.379 RESID 58 (Y): N 120.240 120.240 119.951 0.289 RESID 58 (Y): CA 55.770 55.770 54.645 1.125 RESID 58 (Y): CB 40.220 40.220 39.031 1.189 RESID 58 (Y): H 7.700 7.700 7.976 -0.276 RESID 59 (P): CA 62.130 62.130 63.787 -1.657 RESID 59 (P): CB 33.340 33.340 32.404 0.936 RESID 60 (L): N 122.210 122.210 119.096 3.114 RESID 60 (L): CA 54.250 54.250 53.757 0.493 RESID 60 (L): CB 41.470 41.470 43.728 -2.258 RESID 60 (L): H 7.880 7.880 7.560 0.320 RESID 61 (Q): N 122.470 122.470 121.966 0.504 RESID 61 (Q): CA 54.170 54.170 54.871 -0.701 RESID 61 (Q): H 7.970 7.970 8.493 -0.523 RESID 62 (W): N 124.590 124.590 125.639 -1.049 RESID 62 (W): CA 59.830 59.830 60.306 -0.476 RESID 62 (W): CB 28.800 28.800 29.189 -0.389 RESID 62 (W): H 8.240 8.240 8.738 -0.498 RESID 63 (S): N 113.320 113.320 114.930 -1.610 RESID 63 (S): CA 61.100 61.100 61.392 -0.292 RESID 63 (S): H 8.410 8.410 8.279 0.131 RESID 64 (L): N 123.230 123.230 122.997 0.233 RESID 64 (L): CA 56.880 56.880 56.621 0.259 RESID 64 (L): CB 40.830 40.830 41.455 -0.625 RESID 64 (L): H 7.230 7.230 7.630 -0.400 RESID 65 (L): N 119.400 119.400 120.629 -1.229 RESID 65 (L): HA 3.890 3.890 4.081 -0.191 RESID 65 (L): CA 57.580 57.580 58.218 -0.638 RESID 65 (L): CB 40.710 40.710 41.562 -0.852 RESID 65 (L): H 7.510 7.510 8.414 -0.904 RESID 66 (V): N 116.950 116.950 119.095 -2.145 RESID 66 (V): HA 3.960 3.960 3.516 0.444 RESID 66 (V): CA 66.260 66.260 65.645 0.615 RESID 66 (V): CB 30.570 30.570 30.851 -0.281 RESID 66 (V): H 7.950 7.950 8.002 -0.052 RESID 67 (A): N 120.650 120.650 122.568 -1.918 RESID 67 (A): HA 4.000 4.000 4.052 -0.052 RESID 67 (A): CA 54.780 54.780 55.125 -0.345 RESID 67 (A): CB 17.440 17.440 18.375 -0.935 RESID 67 (A): H 7.450 7.450 7.822 -0.372 RESID 68 (V): N 118.440 118.440 118.755 -0.315 RESID 68 (V): HA 3.750 3.750 3.549 0.201 RESID 68 (V): CA 65.250 65.250 67.247 -1.997 RESID 68 (V): CB 30.850 30.850 32.161 -1.311 RESID 68 (V): H 7.960 7.960 7.723 0.237 RESID 69 (V): N 120.800 120.800 120.070 0.730 RESID 69 (V): HA 4.220 4.220 3.521 0.699 RESID 69 (V): CA 66.020 66.020 67.333 -1.313 RESID 69 (V): CB 30.850 30.850 31.483 -0.633 RESID 69 (V): H 8.080 8.080 8.417 -0.337 RESID 70 (A): N 121.740 121.740 120.677 1.063 RESID 70 (A): HA 3.920 3.920 4.157 -0.237 RESID 70 (A): CA 54.920 54.920 55.352 -0.432 RESID 70 (A): CB 17.620 17.620 17.962 -0.342 RESID 70 (A): H 8.660 8.660 8.471 0.189 RESID 71 (G): N 103.450 103.450 106.937 -3.487 RESID 71 (G): CA 46.300 46.300 47.094 -0.794 RESID 71 (G): H 8.010 8.010 8.093 -0.083 RESID 72 (S): N 118.160 118.160 118.267 -0.107 RESID 72 (S): CA 61.260 61.260 62.263 -1.003 RESID 72 (S): CB 62.870 62.870 63.084 -0.214 RESID 72 (S): H 7.870 7.870 8.110 -0.240 RESID 73 (V): N 121.340 121.340 121.969 -0.629 RESID 73 (V): CA 65.750 65.750 66.957 -1.207 RESID 73 (V): CB 30.740 30.740 31.522 -0.782 RESID 73 (V): H 8.050 8.050 8.200 -0.150 RESID 74 (V): N 118.680 118.680 118.983 -0.303 RESID 74 (V): CA 65.770 65.770 66.282 -0.512 RESID 74 (V): CB 30.740 30.740 30.494 0.246 RESID 74 (V): H 7.880 7.880 8.610 -0.730 RESID 75 (S): N 114.750 114.750 116.420 -1.670 RESID 75 (S): HA 4.100 4.100 4.218 -0.118 RESID 75 (S): CA 60.870 60.870 62.308 -1.438 RESID 75 (S): CB 62.340 62.340 63.062 -0.722 RESID 75 (S): H 7.870 7.870 8.008 -0.138 RESID 76 (Y): N 121.110 121.110 122.790 -1.680 RESID 76 (Y): CA 60.050 60.050 61.942 -1.892 RESID 76 (Y): CB 37.980 37.980 38.648 -0.668 RESID 76 (Y): H 7.860 7.860 8.478 -0.618 RESID 77 (G): N 107.300 107.300 106.797 0.503 RESID 77 (G): CA 46.560 46.560 47.188 -0.628 RESID 77 (G): H 8.200 8.200 8.490 -0.290 RESID 78 (V): N 119.470 119.470 121.013 -1.543 RESID 78 (V): HA 4.170 4.170 3.725 0.445 RESID 78 (V): CA 64.650 64.650 65.692 -1.042 RESID 78 (V): H 8.140 8.140 8.663 -0.523 RESID 79 (T): N 112.100 112.100 116.285 -4.185 RESID 79 (T): CA 63.460 63.460 67.064 -3.604 RESID 79 (T): CB 68.650 68.650 68.594 0.057 RESID 79 (T): H 7.640 7.640 7.991 -0.351 RESID 80 (R): N 120.770 120.770 122.075 -1.305 RESID 80 (R): HA 4.160 4.160 4.087 0.073 RESID 80 (R): CA 56.790 56.790 59.781 -2.991 RESID 80 (R): CB 29.430 29.430 30.223 -0.793 RESID 80 (R): H 7.680 7.680 8.034 -0.354 RESID 81 (V): N 118.370 118.370 120.297 -1.927 RESID 81 (V): HA 3.920 3.920 3.760 0.160 RESID 81 (V): CA 63.340 63.340 66.151 -2.811 RESID 81 (V): CB 31.260 31.260 32.200 -0.940 RESID 81 (V): H 7.730 7.730 8.338 -0.608 RESID 82 (E): N 120.620 120.620 119.373 1.247 RESID 82 (E): CA 56.320 56.320 59.431 -3.111 RESID 82 (E): CB 27.930 27.930 29.269 -1.339 RESID 82 (E): H 7.920 7.920 8.272 -0.352 RESID 83 (S): N 116.240 116.240 115.829 0.411 RESID 83 (S): CA 59.250 59.250 61.852 -2.603 RESID 83 (S): CB 63.160 63.160 63.019 0.141 RESID 83 (S): H 7.960 7.960 8.110 -0.150 RESID 84 (E): N 123.280 123.280 122.313 0.967 RESID 84 (E): HA 4.080 4.080 4.010 0.070 RESID 84 (E): CA 57.860 57.860 59.693 -1.833 RESID 84 (E): CB 28.190 28.190 29.781 -1.591 RESID 84 (E): H 8.470 8.470 8.197 0.273 RESID 85 (K): N 118.650 118.650 119.699 -1.049 RESID 85 (K): HA 4.100 4.100 4.059 0.041 RESID 85 (K): CA 57.780 57.780 59.242 -1.462 RESID 85 (K): CB 31.380 31.380 32.122 -0.742 RESID 85 (K): H 7.940 7.940 8.148 -0.208 RESID 86 (C): N 117.070 117.070 118.171 -1.101 RESID 86 (C): CA 60.910 60.910 61.860 -0.950 RESID 86 (C): CB 26.740 26.740 26.472 0.268 RESID 86 (C): H 7.840 7.840 8.207 -0.367 RESID 87 (N): N 119.370 119.370 119.047 0.323 RESID 87 (N): HA 4.130 4.130 4.724 -0.594 RESID 87 (N): CA 55.750 55.750 56.889 -1.139 RESID 87 (N): CB 38.050 38.050 38.157 -0.107 RESID 87 (N): H 8.110 8.110 8.585 -0.475 RESID 88 (N): N 117.570 117.570 119.445 -1.875 RESID 88 (N): HA 4.280 4.280 4.517 -0.237 RESID 88 (N): CA 55.190 55.190 55.989 -0.798 RESID 88 (N): CB 37.400 37.400 38.188 -0.788 RESID 88 (N): H 8.280 8.280 8.336 -0.056 RESID 89 (L): N 121.940 121.940 121.758 0.182 RESID 89 (L): HA 4.070 4.070 3.872 0.198 RESID 89 (L): CA 57.580 57.580 59.143 -1.563 RESID 89 (L): CB 40.490 40.490 41.848 -1.358 RESID 89 (L): H 7.790 7.790 8.397 -0.607 RESID 90 (W): N 119.220 119.220 121.466 -2.246 RESID 90 (W): CA 59.120 59.120 61.263 -2.143 RESID 90 (W): CB 28.800 28.800 28.874 -0.074 RESID 90 (W): H 7.850 7.850 8.441 -0.591 RESID 91 (L): N 117.870 117.870 121.162 -3.292 RESID 91 (L): CA 57.300 57.300 58.288 -0.987 RESID 91 (L): CB 40.610 40.610 41.585 -0.975 RESID 91 (L): H 7.920 7.920 7.996 -0.076 RESID 92 (F): N 121.280 121.280 117.780 3.500 RESID 92 (F): CA 60.390 60.390 61.679 -1.289 RESID 92 (F): CB 37.980 37.980 38.353 -0.373 RESID 92 (F): H 7.860 7.860 8.272 -0.412 RESID 93 (L): N 119.860 119.860 120.431 -0.571 RESID 93 (L): CA 56.860 56.860 58.847 -1.987 RESID 93 (L): CB 40.550 40.550 41.993 -1.443 RESID 93 (L): H 7.980 7.980 8.868 -0.888 RESID 94 (E): N 114.660 114.660 118.628 -3.968 RESID 94 (E): HA 3.810 3.810 4.101 -0.291 RESID 94 (E): CA 57.210 57.210 59.029 -1.819 RESID 94 (E): CB 28.470 28.470 29.590 -1.120 RESID 94 (E): H 7.890 7.890 8.494 -0.604 RESID 95 (T): N 108.260 108.260 111.710 -3.450 RESID 95 (T): CA 62.150 62.150 63.063 -0.913 RESID 95 (T): CB 70.810 70.810 69.788 1.022 RESID 95 (T): H 7.690 7.690 7.764 -0.074 RESID 96 (G): N 112.220 112.220 109.432 2.788 RESID 96 (G): CA 45.410 45.410 44.779 0.631 RESID 96 (G): H 8.240 8.240 7.840 0.400 RESID 97 (Q): N 117.950 117.950 120.764 -2.814 RESID 97 (Q): HA 4.200 4.200 4.546 -0.346 RESID 97 (Q): CA 54.430 54.430 54.627 -0.197 RESID 97 (Q): CB 29.910 29.910 28.133 1.777 RESID 97 (Q): H 7.640 7.640 8.343 -0.703 RESID 98 (L): N 123.810 123.810 121.435 2.375 RESID 98 (L): HA 4.360 4.360 4.737 -0.377 RESID 98 (L): CA 52.650 52.650 52.949 -0.299 RESID 98 (L): CB 40.460 40.460 41.429 -0.969 RESID 98 (L): H 8.270 8.270 7.567 0.703 RESID 99 (P): CA 63.180 63.180 64.028 -0.848 RESID 99 (P): CB 30.840 30.840 32.181 -1.341 RESID 100 (K): N 120.630 120.630 115.685 4.945 RESID 100 (K): CA 55.730 55.730 56.051 -0.321 RESID 100 (K): CB 32.280 32.280 33.462 -1.182 RESID 100 (K): H 8.090 8.090 7.658 0.432 RESID 101 (D): N 120.920 120.920 120.817 0.103 RESID 101 (D): HA 4.190 4.190 4.654 -0.464 RESID 101 (D): CA 54.000 54.000 55.377 -1.377 RESID 101 (D): CB 40.330 40.330 40.971 -0.641 RESID 101 (D): H 8.190 8.190 8.424 -0.234 RESID 102 (R): N 122.210 122.210 124.195 -1.985 RESID 102 (R): CA 55.590 55.590 55.649 -0.059 RESID 102 (R): CB 29.630 29.630 31.387 -1.757 RESID 102 (R): H 8.130 8.130 8.526 -0.396 RESID 103 (S): N 117.230 117.230 120.284 -3.054 RESID 103 (S): HA 4.280 4.280 4.689 -0.409 RESID 103 (S): CA 58.470 58.470 58.426 0.044 RESID 103 (S): CB 63.080 63.080 64.557 -1.477 RESID 103 (S): H 8.290 8.290 8.255 0.035 RESID 104 (T): N 115.430 115.430 117.094 -1.664 RESID 104 (T): CA 61.570 61.570 63.106 -1.536 RESID 104 (T): CB 69.030 69.030 69.495 -0.465 RESID 104 (T): H 8.020 8.020 8.349 -0.329 RESID 105 (D): N 122.780 122.780 123.898 -1.118 RESID 105 (D): CA 54.210 54.210 54.103 0.107 RESID 105 (D): CB 40.380 40.380 41.592 -1.212 RESID 105 (D): H 8.120 8.120 8.340 -0.220 RESID 106 (Q): N 120.960 120.960 119.572 1.388 RESID 106 (Q): CA 55.420 55.420 55.593 -0.173 RESID 106 (Q): CB 28.310 28.310 30.944 -2.634 RESID 106 (Q): H 8.140 8.140 8.209 -0.069 RESID 107 (R): N 123.010 123.010 123.644 -0.634 RESID 107 (R): HA 4.210 4.210 4.851 -0.641 RESID 107 (R): CA 55.560 55.560 55.949 -0.389 RESID 107 (R): CB 29.920 29.920 32.532 -2.611 RESID 107 (R): H 8.180 8.180 8.894 -0.714 N HA C CA CB H RESID 3 (N): 1.522 -0.315 ----- -1.030 -0.334 -0.233 RESID 4 (L): 2.495 0.263 ----- -1.800 1.253 -0.369 RESID 5 (G): -2.193 ----- ----- 0.746 ----- 0.365 RESID 6 (L): -2.855 0.058 ----- -2.079 -1.212 -0.624 RESID 7 (S): 2.160 -0.009 ----- -0.768 -0.367 0.002 RESID 8 (R): -0.836 -0.025 ----- -1.684 -0.661 -0.401 RESID 9 (V): -0.693 0.461 ----- -2.443 -0.609 -0.952 RESID 10 (D): -0.363 ----- ----- -2.676 -2.639 -0.041 RESID 11 (D): 0.350 ----- ----- -2.840 -3.081 -0.489 RESID 12 (A): -2.433 ----- ----- -0.872 6.232 -0.042 RESID 13 (V): 1.792 0.462 ----- -0.843 -0.436 -0.347 RESID 14 (A): -1.257 -0.193 ----- -1.272 -0.576 -0.305 RESID 15 (A): -0.170 ----- ----- -1.191 -0.552 -0.531 RESID 16 (K): -1.547 -0.160 ----- -1.863 -0.958 -0.339 RESID 17 (H): -2.233 -0.839 ----- 0.189 -2.566 -0.337 RESID 18 (P): ----- ----- ----- 0.893 -2.107 ----- RESID 19 (G): 1.999 ----- ----- 0.396 ----- 0.281 RESID 20 (L): -3.231 -0.313 ----- 0.048 ----- -0.287 RESID 21 (G): 0.112 ----- ----- -0.769 ----- -0.387 RESID 22 (E): -0.348 -0.048 ----- -1.310 -1.334 -0.173 RESID 23 (Y): 0.744 ----- ----- -0.550 -0.163 0.110 RESID 24 (A): -0.324 0.085 ----- -0.685 ----- -0.344 RESID 25 (A): -1.874 ----- ----- -0.724 ----- -0.461 RESID 26 (C): -0.430 ----- ----- -0.566 -0.319 -0.549 RESID 27 (Q): -2.514 ----- ----- -3.837 ----- -0.244 RESID 28 (S): 0.416 -0.102 ----- -0.413 ----- -0.662 RESID 29 (H): -0.894 ----- ----- -1.599 -2.486 -0.207 RESID 30 (A): 0.034 ----- ----- -0.858 -0.786 0.034 RESID 31 (F): -0.633 ----- ----- -1.361 -0.636 -0.037 RESID 32 (M): -0.655 -0.058 ----- -1.092 -1.550 -0.624 RESID 33 (K): -0.691 0.079 ----- -0.853 -1.141 -0.402 RESID 34 (G): 1.688 ----- ----- -0.687 ----- -0.190 RESID 35 (V): 0.724 0.597 ----- 0.741 -0.742 0.124 RESID 36 (F): -1.134 ----- ----- -1.512 -0.985 -0.227 RESID 37 (T): 1.172 0.053 ----- -0.772 -0.645 0.397 RESID 38 (F): 1.494 0.094 ----- -0.779 1.734 -0.222 RESID 39 (V): -1.719 0.563 ----- -0.425 -0.384 -0.130 RESID 40 (T): -4.297 -0.119 ----- -0.372 0.229 -0.333 RESID 41 (G): 2.286 ----- ----- 0.713 ----- -0.101 RESID 42 (T): -1.320 ----- ----- 2.566 0.715 0.450 RESID 43 (G): -1.962 ----- ----- -0.421 ----- -0.671 RESID 44 (M): 0.621 -0.015 ----- -0.618 0.281 -0.171 RESID 45 (A): -0.689 ----- ----- -0.293 -0.600 0.294 RESID 46 (F): -1.916 -0.230 ----- -0.704 -0.726 -0.309 RESID 47 (G): -0.071 ----- ----- -0.589 ----- -0.398 RESID 48 (L): -1.463 0.105 ----- -0.574 -1.277 0.096 RESID 49 (Q): 0.605 -0.110 ----- 0.360 -0.983 -0.248 RESID 50 (M): -3.568 -0.073 ----- -1.429 -5.650 -0.050 RESID 51 (F): -1.093 ----- ----- -0.903 -0.653 -0.606 RESID 52 (I): -0.145 0.248 ----- -0.709 -1.472 -0.181 RESID 53 (Q): -3.356 ----- ----- -1.588 -0.520 -0.340 RESID 54 (R): -1.446 -0.167 ----- -1.907 -1.024 -0.165 RESID 55 (K): 0.922 -0.170 ----- -2.034 -1.183 0.307 RESID 56 (F): 0.834 ----- ----- 0.343 -0.075 -0.226 RESID 57 (P): ----- ----- ----- -1.350 -1.379 ----- RESID 58 (Y): 0.289 ----- ----- 1.125 1.189 -0.276 RESID 59 (P): ----- ----- ----- -1.657 0.936 ----- RESID 60 (L): 3.114 ----- ----- 0.493 -2.258 0.320 RESID 61 (Q): 0.504 ----- ----- -0.701 ----- -0.523 RESID 62 (W): -1.049 ----- ----- -0.476 -0.389 -0.498 RESID 63 (S): -1.610 ----- ----- -0.292 ----- 0.131 RESID 64 (L): 0.233 ----- ----- 0.259 -0.625 -0.400 RESID 65 (L): -1.229 -0.191 ----- -0.638 -0.852 -0.904 RESID 66 (V): -2.145 0.444 ----- 0.615 -0.281 -0.052 RESID 67 (A): -1.918 -0.052 ----- -0.345 -0.935 -0.372 RESID 68 (V): -0.315 0.201 ----- -1.997 -1.311 0.237 RESID 69 (V): 0.730 0.699 ----- -1.313 -0.633 -0.337 RESID 70 (A): 1.063 -0.237 ----- -0.432 -0.342 0.189 RESID 71 (G): -3.487 ----- ----- -0.794 ----- -0.083 RESID 72 (S): -0.107 ----- ----- -1.003 -0.214 -0.240 RESID 73 (V): -0.629 ----- ----- -1.207 -0.782 -0.150 RESID 74 (V): -0.303 ----- ----- -0.512 0.246 -0.730 RESID 75 (S): -1.670 -0.118 ----- -1.438 -0.722 -0.138 RESID 76 (Y): -1.680 ----- ----- -1.892 -0.668 -0.618 RESID 77 (G): 0.503 ----- ----- -0.628 ----- -0.290 RESID 78 (V): -1.543 0.445 ----- -1.042 ----- -0.523 RESID 79 (T): -4.185 ----- ----- -3.604 0.057 -0.351 RESID 80 (R): -1.305 0.073 ----- -2.991 -0.793 -0.354 RESID 81 (V): -1.927 0.160 ----- -2.811 -0.940 -0.608 RESID 82 (E): 1.247 ----- ----- -3.111 -1.339 -0.352 RESID 83 (S): 0.411 ----- ----- -2.603 0.141 -0.150 RESID 84 (E): 0.967 0.070 ----- -1.833 -1.591 0.273 RESID 85 (K): -1.049 0.041 ----- -1.462 -0.742 -0.208 RESID 86 (C): -1.101 ----- ----- -0.950 0.268 -0.367 RESID 87 (N): 0.323 -0.594 ----- -1.139 -0.107 -0.475 RESID 88 (N): -1.875 -0.237 ----- -0.798 -0.788 -0.056 RESID 89 (L): 0.182 0.198 ----- -1.563 -1.358 -0.607 RESID 90 (W): -2.246 ----- ----- -2.143 -0.074 -0.591 RESID 91 (L): -3.292 ----- ----- -0.987 -0.975 -0.076 RESID 92 (F): 3.500 ----- ----- -1.289 -0.373 -0.412 RESID 93 (L): -0.571 ----- ----- -1.987 -1.443 -0.888 RESID 94 (E): -3.968 -0.291 ----- -1.819 -1.120 -0.604 RESID 95 (T): -3.450 ----- ----- -0.913 1.022 -0.074 RESID 96 (G): 2.788 ----- ----- 0.631 ----- 0.400 RESID 97 (Q): -2.814 -0.346 ----- -0.197 1.777 -0.703 RESID 98 (L): 2.375 -0.377 ----- -0.299 -0.969 0.703 RESID 99 (P): ----- ----- ----- -0.848 -1.341 ----- RESID 100 (K): 4.945 ----- ----- -0.321 -1.182 0.432 RESID 101 (D): 0.103 -0.464 ----- -1.377 -0.641 -0.234 RESID 102 (R): -1.985 ----- ----- -0.059 -1.757 -0.396 RESID 103 (S): -3.054 -0.409 ----- 0.044 -1.477 0.035 RESID 104 (T): -1.664 ----- ----- -1.536 -0.465 -0.329 RESID 105 (D): -1.118 ----- ----- 0.107 -1.212 -0.220 RESID 106 (Q): 1.388 ----- ----- -0.173 -2.634 -0.069 RESID 107 (R): -0.634 -0.641 ----- -0.389 -2.611 -0.714 DATA CS_STAT_INFO N RMS: 1.857 ppm Count: 102 Average Difference: 0.549 +/- 1.783 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 70 Average Difference: -0.002 +/- 0.281 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: 1.370 ppm Count: 106 Average Difference: 0.918 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 88 Average Difference: 0.715 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 102 Average Difference: 0.233 +/- 0.322 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 122.967 -1.377 RESID 2 (V): CA 61.600 61.600 62.058 -0.458 RESID 2 (V): CB 31.900 31.900 32.702 -0.802 RESID 2 (V): H 8.010 8.010 7.918 0.092 RESID 3 (N): N 122.520 122.520 124.217 -1.697 RESID 3 (N): HA 4.020 4.020 4.376 -0.356 RESID 3 (N): CA 52.640 52.640 53.700 -1.060 RESID 3 (N): CB 38.330 38.330 38.812 -0.482 RESID 3 (N): H 8.360 8.360 8.672 -0.312 RESID 4 (L): N 123.830 123.830 119.669 4.161 RESID 4 (L): HA 4.220 4.220 4.145 0.075 RESID 4 (L): CA 54.620 54.620 55.132 -0.512 RESID 4 (L): CB 41.680 41.680 42.551 -0.871 RESID 4 (L): H 8.220 8.220 8.153 0.067 RESID 5 (G): N 106.810 106.810 111.185 -4.375 RESID 5 (G): CA 45.800 45.800 44.772 1.028 RESID 5 (G): H 8.030 8.030 7.995 0.035 RESID 6 (L): N 120.820 120.820 121.365 -0.545 RESID 6 (L): HA 4.050 4.050 4.389 -0.339 RESID 6 (L): CA 55.990 55.990 56.871 -0.881 RESID 6 (L): CB 40.800 40.800 41.642 -0.842 RESID 6 (L): H 8.030 8.030 8.476 -0.446 RESID 7 (S): N 115.540 115.540 115.904 -0.364 RESID 7 (S): HA 4.100 4.100 4.153 -0.053 RESID 7 (S): CA 60.580 60.580 61.732 -1.152 RESID 7 (S): CB 62.060 62.060 62.761 -0.701 RESID 7 (S): H 8.360 8.360 8.457 -0.097 RESID 8 (R): N 120.690 120.690 121.174 -0.484 RESID 8 (R): HA 4.160 4.160 4.065 0.095 RESID 8 (R): CA 57.350 57.350 59.450 -2.100 RESID 8 (R): CB 29.230 29.230 30.069 -0.839 RESID 8 (R): H 7.830 7.830 8.449 -0.619 RESID 9 (V): N 119.330 119.330 120.286 -0.956 RESID 9 (V): HA 4.170 4.170 3.663 0.507 RESID 9 (V): CA 64.720 64.720 66.919 -2.199 RESID 9 (V): CB 30.900 30.900 31.313 -0.413 RESID 9 (V): H 7.620 7.620 7.481 0.139 RESID 10 (D): N 119.520 119.520 120.249 -0.729 RESID 10 (D): CA 54.960 54.960 57.508 -2.548 RESID 10 (D): CB 37.800 37.800 40.090 -2.290 RESID 10 (D): H 8.180 8.180 8.211 -0.031 RESID 11 (D): N 121.550 121.550 120.265 1.285 RESID 11 (D): CA 54.440 54.440 57.024 -2.584 RESID 11 (D): CB 37.840 37.840 40.740 -2.900 RESID 11 (D): H 7.950 7.950 8.259 -0.309 RESID 12 (A): N 120.220 120.220 122.569 -2.349 RESID 12 (A): CA 54.370 54.370 55.169 -0.799 RESID 12 (A): CB 24.730 24.730 18.486 6.244 RESID 12 (A): H 8.090 8.090 7.989 0.101 RESID 13 (V): N 116.910 116.910 118.148 -1.238 RESID 13 (V): HA 4.140 4.140 3.541 0.599 RESID 13 (V): CA 64.900 64.900 66.457 -1.558 RESID 13 (V): CB 31.000 31.000 31.376 -0.376 RESID 13 (V): H 7.980 7.980 8.139 -0.159 RESID 14 (A): N 122.200 122.200 122.332 -0.132 RESID 14 (A): HA 4.020 4.020 4.050 -0.030 RESID 14 (A): CA 53.800 53.800 54.864 -1.065 RESID 14 (A): CB 17.790 17.790 18.303 -0.513 RESID 14 (A): H 8.030 8.030 8.058 -0.028 RESID 15 (A): N 118.600 118.600 119.109 -0.509 RESID 15 (A): CA 53.230 53.230 53.955 -0.725 RESID 15 (A): CB 18.010 18.010 18.418 -0.408 RESID 15 (A): H 7.530 7.530 7.958 -0.428 RESID 16 (K): N 115.820 115.820 116.312 -0.492 RESID 16 (K): HA 4.080 4.080 4.170 -0.090 RESID 16 (K): CA 55.670 55.670 57.391 -1.721 RESID 16 (K): CB 32.640 32.640 32.966 -0.326 RESID 16 (K): H 7.490 7.490 7.622 -0.132 RESID 17 (H): N 116.790 116.790 117.692 -0.902 RESID 17 (H): HA 4.100 4.100 4.913 -0.813 RESID 17 (H): CA 52.820 52.820 53.098 -0.278 RESID 17 (H): CB 28.400 28.400 30.368 -1.968 RESID 17 (H): H 8.130 8.130 7.614 0.516 RESID 18 (P): CA 63.800 63.800 63.430 0.370 RESID 18 (P): CB 30.800 30.800 32.701 -1.901 RESID 19 (G): N 110.260 110.260 105.442 4.818 RESID 19 (G): CA 45.490 45.490 44.450 1.040 RESID 19 (G): H 8.730 8.730 7.456 1.274 RESID 20 (L): N 122.650 122.650 125.024 -2.374 RESID 20 (L): HA 4.090 4.090 4.113 -0.023 RESID 20 (L): CA 57.060 57.060 58.099 -1.039 RESID 20 (L): H 7.980 7.980 8.475 -0.495 RESID 21 (G): N 107.000 107.000 105.671 1.329 RESID 21 (G): CA 46.710 46.710 47.086 -0.376 RESID 21 (G): H 8.570 8.570 8.477 0.093 RESID 22 (E): N 121.610 121.610 122.505 -0.895 RESID 22 (E): HA 3.990 3.990 4.048 -0.058 RESID 22 (E): CA 58.280 58.280 59.855 -1.575 RESID 22 (E): CB 28.010 28.010 29.349 -1.339 RESID 22 (E): H 8.100 8.100 8.311 -0.211 RESID 23 (Y): N 120.870 120.870 120.973 -0.103 RESID 23 (Y): CA 60.380 60.380 61.542 -1.162 RESID 23 (Y): CB 37.750 37.750 38.348 -0.598 RESID 23 (Y): H 7.910 7.910 8.832 -0.922 RESID 24 (A): N 121.420 121.420 120.636 0.784 RESID 24 (A): HA 4.140 4.140 3.671 0.469 RESID 24 (A): CA 54.260 54.260 54.919 -0.659 RESID 24 (A): H 8.410 8.410 8.308 0.102 RESID 25 (A): N 120.220 120.220 121.213 -0.993 RESID 25 (A): CA 54.370 54.370 54.596 -0.226 RESID 25 (A): H 8.090 8.090 7.755 0.335 RESID 26 (C): N 116.760 116.760 117.143 -0.383 RESID 26 (C): CA 61.180 61.180 62.525 -1.345 RESID 26 (C): CB 26.390 26.390 27.148 -0.758 RESID 26 (C): H 7.950 7.950 8.052 -0.102 RESID 27 (Q): N 118.690 118.690 120.568 -1.878 RESID 27 (Q): CA 55.970 55.970 59.269 -3.299 RESID 27 (Q): H 8.060 8.060 7.924 0.136 RESID 28 (S): N 115.490 115.490 114.532 0.958 RESID 28 (S): HA 3.990 3.990 4.123 -0.133 RESID 28 (S): CA 61.110 61.110 61.979 -0.869 RESID 28 (S): H 7.980 7.980 8.194 -0.214 RESID 29 (H): N 120.880 120.880 120.658 0.222 RESID 29 (H): CA 58.190 58.190 60.117 -1.927 RESID 29 (H): CB 27.460 27.460 29.749 -2.289 RESID 29 (H): H 8.180 8.180 8.210 -0.030 RESID 30 (A): N 122.920 122.920 122.748 0.172 RESID 30 (A): CA 54.560 54.560 55.308 -0.748 RESID 30 (A): CB 17.490 17.490 18.315 -0.825 RESID 30 (A): H 8.040 8.040 8.090 -0.050 RESID 31 (F): N 119.340 119.340 119.478 -0.138 RESID 31 (F): CA 60.370 60.370 61.106 -0.736 RESID 31 (F): CB 38.520 38.520 39.052 -0.532 RESID 31 (F): H 8.230 8.230 8.331 -0.101 RESID 32 (M): N 118.110 118.110 118.161 -0.051 RESID 32 (M): HA 4.050 4.050 4.039 0.011 RESID 32 (M): CA 58.280 58.280 58.236 0.044 RESID 32 (M): CB 31.090 31.090 32.346 -1.256 RESID 32 (M): H 8.120 8.120 8.547 -0.427 RESID 33 (K): N 119.040 119.040 119.941 -0.901 RESID 33 (K): HA 3.930 3.930 4.023 -0.093 RESID 33 (K): CA 59.040 59.040 59.974 -0.933 RESID 33 (K): CB 30.990 30.990 32.392 -1.402 RESID 33 (K): H 7.970 7.970 8.346 -0.376 RESID 34 (G): N 108.840 108.840 108.053 0.787 RESID 34 (G): CA 46.610 46.610 47.237 -0.627 RESID 34 (G): H 8.030 8.030 8.266 -0.236 RESID 35 (V): N 122.910 122.910 122.316 0.594 RESID 35 (V): HA 4.220 4.220 3.665 0.555 RESID 35 (V): CA 66.310 66.310 65.717 0.593 RESID 35 (V): CB 30.560 30.560 31.731 -1.171 RESID 35 (V): H 8.090 8.090 7.968 0.122 RESID 36 (F): N 120.020 120.020 119.649 0.371 RESID 36 (F): CA 61.350 61.350 62.000 -0.650 RESID 36 (F): CB 38.090 38.090 39.011 -0.921 RESID 36 (F): H 8.350 8.350 8.199 0.151 RESID 37 (T): N 116.980 116.980 116.439 0.541 RESID 37 (T): HA 4.050 4.050 3.987 0.063 RESID 37 (T): CA 66.000 66.000 66.935 -0.935 RESID 37 (T): CB 68.270 68.270 68.872 -0.602 RESID 37 (T): H 8.520 8.520 8.456 0.064 RESID 38 (F): N 123.090 123.090 120.646 2.444 RESID 38 (F): HA 4.360 4.360 4.233 0.127 RESID 38 (F): CA 61.140 61.140 61.432 -0.292 RESID 38 (F): CB 41.200 41.200 39.413 1.787 RESID 38 (F): H 8.010 8.010 7.999 0.011 RESID 39 (V): N 117.280 117.280 120.903 -3.623 RESID 39 (V): HA 4.210 4.210 3.703 0.507 RESID 39 (V): CA 66.000 66.000 65.458 0.542 RESID 39 (V): CB 30.860 30.860 31.993 -1.133 RESID 39 (V): H 8.530 8.530 8.965 -0.435 RESID 40 (T): N 109.470 109.470 114.204 -4.734 RESID 40 (T): HA 4.060 4.060 3.888 0.172 RESID 40 (T): CA 63.390 63.390 65.178 -1.788 RESID 40 (T): CB 68.650 68.650 68.393 0.257 RESID 40 (T): H 7.700 7.700 7.854 -0.154 RESID 41 (G): N 110.770 110.770 107.215 3.555 RESID 41 (G): CA 45.580 45.580 44.725 0.855 RESID 41 (G): H 7.700 7.700 7.340 0.360 RESID 42 (T): N 114.520 114.520 120.643 -6.123 RESID 42 (T): CA 63.300 63.300 62.690 0.610 RESID 42 (T): CB 69.490 69.490 67.307 2.183 RESID 42 (T): H 7.720 7.720 8.135 -0.415 RESID 43 (G): N 109.540 109.540 112.741 -3.201 RESID 43 (G): CA 46.250 46.250 46.257 -0.007 RESID 43 (G): H 8.110 8.110 8.194 -0.084 RESID 44 (M): N 120.240 120.240 121.194 -0.954 RESID 44 (M): HA 4.100 4.100 4.089 0.011 RESID 44 (M): CA 57.700 57.700 58.273 -0.572 RESID 44 (M): CB 32.030 32.030 32.517 -0.487 RESID 44 (M): H 7.730 7.730 8.022 -0.292 RESID 45 (A): N 121.560 121.560 121.814 -0.254 RESID 45 (A): CA 54.440 54.440 55.160 -0.720 RESID 45 (A): CB 17.400 17.400 17.930 -0.530 RESID 45 (A): H 7.950 7.950 7.699 0.251 RESID 46 (F): N 118.260 118.260 119.319 -1.059 RESID 46 (F): HA 3.930 3.930 4.174 -0.244 RESID 46 (F): CA 59.820 59.820 60.252 -0.432 RESID 46 (F): CB 38.260 38.260 38.568 -0.308 RESID 46 (F): H 7.860 7.860 8.084 -0.224 RESID 47 (G): N 107.300 107.300 108.080 -0.780 RESID 47 (G): CA 46.560 46.560 47.355 -0.795 RESID 47 (G): H 8.200 8.200 8.564 -0.364 RESID 48 (L): N 121.920 121.920 122.873 -0.953 RESID 48 (L): HA 4.040 4.040 4.117 -0.077 RESID 48 (L): CA 57.580 57.580 57.564 0.016 RESID 48 (L): CB 40.790 40.790 40.935 -0.145 RESID 48 (L): H 8.180 8.180 8.269 -0.089 RESID 49 (Q): N 118.270 118.270 119.325 -1.055 RESID 49 (Q): HA 3.830 3.830 3.991 -0.161 RESID 49 (Q): CA 58.880 58.880 59.206 -0.327 RESID 49 (Q): CB 27.240 27.240 28.545 -1.305 RESID 49 (Q): H 8.080 8.080 8.246 -0.166 RESID 50 (M): N 117.630 117.630 119.410 -1.780 RESID 50 (M): HA 4.010 4.010 4.205 -0.195 RESID 50 (M): CA 57.730 57.730 59.333 -1.603 RESID 50 (M): CB 27.160 27.160 32.854 -5.694 RESID 50 (M): H 7.880 7.880 8.273 -0.393 RESID 51 (F): N 119.550 119.550 119.983 -0.433 RESID 51 (F): CA 60.850 60.850 61.535 -0.685 RESID 51 (F): CB 38.720 38.720 39.368 -0.648 RESID 51 (F): H 7.890 7.890 8.170 -0.280 RESID 52 (I): N 117.950 117.950 118.131 -0.181 RESID 52 (I): HA 4.050 4.050 3.956 0.094 RESID 52 (I): CA 63.560 63.560 64.309 -0.749 RESID 52 (I): CB 36.810 36.810 38.576 -1.766 RESID 52 (I): H 8.110 8.110 8.588 -0.478 RESID 53 (Q): N 117.360 117.360 119.522 -2.162 RESID 53 (Q): CA 57.200 57.200 58.482 -1.282 RESID 53 (Q): CB 27.870 27.870 28.024 -0.154 RESID 53 (Q): H 7.930 7.930 8.329 -0.399 RESID 54 (R): N 116.840 116.840 120.139 -3.299 RESID 54 (R): HA 3.950 3.950 4.122 -0.172 RESID 54 (R): CA 56.480 56.480 58.584 -2.104 RESID 54 (R): CB 28.970 28.970 29.962 -0.992 RESID 54 (R): H 7.540 7.540 8.036 -0.496 RESID 55 (K): N 117.900 117.900 116.188 1.712 RESID 55 (K): HA 4.080 4.080 4.277 -0.197 RESID 55 (K): CA 55.030 55.030 56.327 -1.297 RESID 55 (K): CB 32.010 32.010 34.328 -2.317 RESID 55 (K): H 7.660 7.660 7.446 0.214 RESID 56 (F): N 121.060 121.060 120.605 0.455 RESID 56 (F): CA 55.190 55.190 55.208 -0.018 RESID 56 (F): CB 38.970 38.970 40.561 -1.591 RESID 56 (F): H 8.080 8.080 7.761 0.319 RESID 57 (P): CA 62.390 62.390 63.627 -1.237 RESID 57 (P): CB 30.580 30.580 31.804 -1.224 RESID 58 (Y): N 120.240 120.240 118.022 2.218 RESID 58 (Y): CA 55.770 55.770 54.741 1.029 RESID 58 (Y): CB 40.220 40.220 40.567 -0.347 RESID 58 (Y): H 7.700 7.700 7.803 -0.103 RESID 59 (P): CA 62.130 62.130 64.019 -1.889 RESID 59 (P): CB 33.340 33.340 32.462 0.878 RESID 60 (L): N 122.210 122.210 118.847 3.363 RESID 60 (L): CA 54.250 54.250 53.412 0.838 RESID 60 (L): CB 41.470 41.470 43.529 -2.059 RESID 60 (L): H 7.880 7.880 7.571 0.309 RESID 61 (Q): N 122.470 122.470 120.067 2.403 RESID 61 (Q): CA 54.170 54.170 54.583 -0.413 RESID 61 (Q): H 7.970 7.970 8.129 -0.159 RESID 62 (W): N 124.590 124.590 125.130 -0.540 RESID 62 (W): CA 59.830 59.830 60.918 -1.088 RESID 62 (W): CB 28.800 28.800 29.129 -0.329 RESID 62 (W): H 8.240 8.240 8.674 -0.434 RESID 63 (S): N 113.320 113.320 114.533 -1.213 RESID 63 (S): CA 61.100 61.100 61.676 -0.576 RESID 63 (S): H 8.410 8.410 8.082 0.328 RESID 64 (L): N 123.230 123.230 122.504 0.726 RESID 64 (L): CA 56.880 56.880 57.436 -0.556 RESID 64 (L): CB 40.830 40.830 41.064 -0.234 RESID 64 (L): H 7.230 7.230 8.058 -0.828 RESID 65 (L): N 119.400 119.400 121.110 -1.710 RESID 65 (L): HA 3.890 3.890 4.060 -0.170 RESID 65 (L): CA 57.580 57.580 58.325 -0.745 RESID 65 (L): CB 40.710 40.710 40.958 -0.248 RESID 65 (L): H 7.510 7.510 8.755 -1.245 RESID 66 (V): N 116.950 116.950 119.587 -2.637 RESID 66 (V): HA 3.960 3.960 3.580 0.380 RESID 66 (V): CA 66.260 66.260 65.740 0.520 RESID 66 (V): CB 30.570 30.570 30.958 -0.388 RESID 66 (V): H 7.950 7.950 8.143 -0.193 RESID 67 (A): N 120.650 120.650 122.789 -2.139 RESID 67 (A): HA 4.000 4.000 4.062 -0.062 RESID 67 (A): CA 54.780 54.780 55.298 -0.518 RESID 67 (A): CB 17.440 17.440 18.307 -0.867 RESID 67 (A): H 7.450 7.450 7.961 -0.511 RESID 68 (V): N 118.440 118.440 119.022 -0.582 RESID 68 (V): HA 3.750 3.750 3.764 -0.014 RESID 68 (V): CA 65.250 65.250 65.517 -0.267 RESID 68 (V): CB 30.850 30.850 31.431 -0.581 RESID 68 (V): H 7.960 7.960 7.856 0.104 RESID 69 (V): N 120.800 120.800 120.770 0.030 RESID 69 (V): HA 4.220 4.220 3.602 0.618 RESID 69 (V): CA 66.020 66.020 67.184 -1.164 RESID 69 (V): CB 30.850 30.850 31.037 -0.187 RESID 69 (V): H 8.080 8.080 8.504 -0.424 RESID 70 (A): N 121.740 121.740 120.598 1.142 RESID 70 (A): HA 3.920 3.920 4.197 -0.277 RESID 70 (A): CA 54.920 54.920 55.219 -0.299 RESID 70 (A): CB 17.620 17.620 17.985 -0.365 RESID 70 (A): H 8.660 8.660 8.445 0.215 RESID 71 (G): N 103.450 103.450 107.764 -4.314 RESID 71 (G): CA 46.300 46.300 47.115 -0.815 RESID 71 (G): H 8.010 8.010 7.977 0.033 RESID 72 (S): N 118.160 118.160 118.068 0.092 RESID 72 (S): CA 61.260 61.260 61.960 -0.700 RESID 72 (S): CB 62.870 62.870 63.108 -0.238 RESID 72 (S): H 7.870 7.870 8.265 -0.395 RESID 73 (V): N 121.340 121.340 122.039 -0.699 RESID 73 (V): CA 65.750 65.750 67.201 -1.451 RESID 73 (V): CB 30.740 30.740 31.843 -1.103 RESID 73 (V): H 8.050 8.050 8.065 -0.015 RESID 74 (V): N 118.680 118.680 119.162 -0.482 RESID 74 (V): CA 65.770 65.770 66.721 -0.951 RESID 74 (V): CB 30.740 30.740 31.356 -0.616 RESID 74 (V): H 7.880 7.880 8.516 -0.636 RESID 75 (S): N 114.750 114.750 115.893 -1.143 RESID 75 (S): HA 4.100 4.100 4.214 -0.114 RESID 75 (S): CA 60.870 60.870 62.033 -1.163 RESID 75 (S): CB 62.340 62.340 63.192 -0.852 RESID 75 (S): H 7.870 7.870 8.029 -0.159 RESID 76 (Y): N 121.110 121.110 122.235 -1.125 RESID 76 (Y): CA 60.050 60.050 61.554 -1.504 RESID 76 (Y): CB 37.980 37.980 38.625 -0.645 RESID 76 (Y): H 7.860 7.860 8.503 -0.643 RESID 77 (G): N 107.300 107.300 106.909 0.391 RESID 77 (G): CA 46.560 46.560 47.366 -0.806 RESID 77 (G): H 8.200 8.200 8.516 -0.316 RESID 78 (V): N 119.470 119.470 121.754 -2.284 RESID 78 (V): HA 4.170 4.170 3.828 0.342 RESID 78 (V): CA 64.650 64.650 66.041 -1.391 RESID 78 (V): H 8.140 8.140 8.713 -0.573 RESID 79 (T): N 112.100 112.100 116.820 -4.720 RESID 79 (T): CA 63.460 63.460 66.492 -3.032 RESID 79 (T): CB 68.650 68.650 68.412 0.238 RESID 79 (T): H 7.640 7.640 7.988 -0.348 RESID 80 (R): N 120.770 120.770 121.831 -1.061 RESID 80 (R): HA 4.160 4.160 4.075 0.085 RESID 80 (R): CA 56.790 56.790 59.697 -2.906 RESID 80 (R): CB 29.430 29.430 30.311 -0.881 RESID 80 (R): H 7.680 7.680 7.997 -0.317 RESID 81 (V): N 118.370 118.370 116.816 1.554 RESID 81 (V): HA 3.920 3.920 3.853 0.067 RESID 81 (V): CA 63.340 63.340 65.873 -2.533 RESID 81 (V): CB 31.260 31.260 31.874 -0.614 RESID 81 (V): H 7.730 7.730 8.268 -0.538 RESID 82 (E): N 120.620 120.620 119.899 0.721 RESID 82 (E): CA 56.320 56.320 59.582 -3.262 RESID 82 (E): CB 27.930 27.930 29.332 -1.402 RESID 82 (E): H 7.920 7.920 8.577 -0.657 RESID 83 (S): N 116.240 116.240 116.573 -0.333 RESID 83 (S): CA 59.250 59.250 61.480 -2.230 RESID 83 (S): CB 63.160 63.160 63.107 0.053 RESID 83 (S): H 7.960 7.960 8.064 -0.104 RESID 84 (E): N 123.280 123.280 122.113 1.167 RESID 84 (E): HA 4.080 4.080 3.896 0.184 RESID 84 (E): CA 57.860 57.860 59.753 -1.893 RESID 84 (E): CB 28.190 28.190 29.510 -1.320 RESID 84 (E): H 8.470 8.470 8.009 0.461 RESID 85 (K): N 118.650 118.650 119.438 -0.788 RESID 85 (K): HA 4.100 4.100 4.052 0.048 RESID 85 (K): CA 57.780 57.780 59.176 -1.396 RESID 85 (K): CB 31.380 31.380 32.488 -1.108 RESID 85 (K): H 7.940 7.940 7.967 -0.027 RESID 86 (C): N 117.070 117.070 118.548 -1.478 RESID 86 (C): CA 60.910 60.910 63.630 -2.720 RESID 86 (C): CB 26.740 26.740 26.900 -0.160 RESID 86 (C): H 7.840 7.840 8.105 -0.265 RESID 87 (N): N 119.370 119.370 117.937 1.433 RESID 87 (N): HA 4.130 4.130 3.462 0.668 RESID 87 (N): CA 55.750 55.750 56.199 -0.449 RESID 87 (N): CB 38.050 38.050 38.218 -0.168 RESID 87 (N): H 8.110 8.110 8.156 -0.046 RESID 88 (N): N 117.570 117.570 119.102 -1.532 RESID 88 (N): HA 4.280 4.280 4.299 -0.019 RESID 88 (N): CA 55.190 55.190 55.890 -0.700 RESID 88 (N): CB 37.400 37.400 38.319 -0.918 RESID 88 (N): H 8.280 8.280 8.012 0.268 RESID 89 (L): N 121.940 121.940 121.638 0.302 RESID 89 (L): HA 4.070 4.070 4.287 -0.217 RESID 89 (L): CA 57.580 57.580 58.606 -1.026 RESID 89 (L): CB 40.490 40.490 42.131 -1.641 RESID 89 (L): H 7.790 7.790 8.343 -0.553 RESID 90 (W): N 119.220 119.220 119.181 0.039 RESID 90 (W): CA 59.120 59.120 59.068 0.052 RESID 90 (W): CB 28.800 28.800 28.096 0.704 RESID 90 (W): H 7.850 7.850 8.017 -0.167 RESID 91 (L): N 117.870 117.870 121.542 -3.672 RESID 91 (L): CA 57.300 57.300 58.648 -1.349 RESID 91 (L): CB 40.610 40.610 41.750 -1.140 RESID 91 (L): H 7.920 7.920 8.546 -0.626 RESID 92 (F): N 121.280 121.280 118.196 3.084 RESID 92 (F): CA 60.390 60.390 62.180 -1.790 RESID 92 (F): CB 37.980 37.980 38.523 -0.543 RESID 92 (F): H 7.860 7.860 7.981 -0.121 RESID 93 (L): N 119.860 119.860 119.516 0.344 RESID 93 (L): CA 56.860 56.860 58.501 -1.641 RESID 93 (L): CB 40.550 40.550 41.887 -1.337 RESID 93 (L): H 7.980 7.980 8.835 -0.855 RESID 94 (E): N 114.660 114.660 117.847 -3.187 RESID 94 (E): HA 3.810 3.810 4.112 -0.302 RESID 94 (E): CA 57.210 57.210 59.160 -1.950 RESID 94 (E): CB 28.470 28.470 29.713 -1.243 RESID 94 (E): H 7.890 7.890 8.242 -0.352 RESID 95 (T): N 108.260 108.260 112.338 -4.078 RESID 95 (T): CA 62.150 62.150 62.999 -0.849 RESID 95 (T): CB 70.810 70.810 70.211 0.599 RESID 95 (T): H 7.690 7.690 7.702 -0.011 RESID 96 (G): N 112.220 112.220 109.689 2.531 RESID 96 (G): CA 45.410 45.410 45.181 0.229 RESID 96 (G): H 8.240 8.240 8.049 0.191 RESID 97 (Q): N 117.950 117.950 120.572 -2.622 RESID 97 (Q): HA 4.200 4.200 4.570 -0.370 RESID 97 (Q): CA 54.430 54.430 53.892 0.538 RESID 97 (Q): CB 29.910 29.910 28.887 1.023 RESID 97 (Q): H 7.640 7.640 8.054 -0.414 RESID 98 (L): N 123.810 123.810 122.198 1.612 RESID 98 (L): HA 4.360 4.360 4.400 -0.040 RESID 98 (L): CA 52.650 52.650 53.697 -1.046 RESID 98 (L): CB 40.460 40.460 41.030 -0.570 RESID 98 (L): H 8.270 8.270 7.748 0.522 RESID 99 (P): CA 63.180 63.180 61.966 1.214 RESID 99 (P): CB 30.840 30.840 32.180 -1.340 RESID 100 (K): N 120.630 120.630 119.298 1.332 RESID 100 (K): CA 55.730 55.730 56.028 -0.298 RESID 100 (K): CB 32.280 32.280 32.890 -0.610 RESID 100 (K): H 8.090 8.090 8.181 -0.091 RESID 101 (D): N 120.920 120.920 120.615 0.305 RESID 101 (D): HA 4.190 4.190 4.818 -0.628 RESID 101 (D): CA 54.000 54.000 53.564 0.436 RESID 101 (D): CB 40.330 40.330 41.817 -1.487 RESID 101 (D): H 8.190 8.190 8.003 0.187 RESID 102 (R): N 122.210 122.210 118.946 3.264 RESID 102 (R): CA 55.590 55.590 55.235 0.355 RESID 102 (R): CB 29.630 29.630 31.592 -1.962 RESID 102 (R): H 8.130 8.130 8.288 -0.158 RESID 103 (S): N 117.230 117.230 115.802 1.428 RESID 103 (S): HA 4.280 4.280 4.784 -0.504 RESID 103 (S): CA 58.470 58.470 57.639 0.831 RESID 103 (S): CB 63.080 63.080 65.275 -2.196 RESID 103 (S): H 8.290 8.290 8.353 -0.063 RESID 104 (T): N 115.430 115.430 117.064 -1.634 RESID 104 (T): CA 61.570 61.570 62.224 -0.654 RESID 104 (T): CB 69.030 69.030 70.048 -1.018 RESID 104 (T): H 8.020 8.020 8.221 -0.201 RESID 105 (D): N 122.780 122.780 122.019 0.761 RESID 105 (D): CA 54.210 54.210 54.065 0.145 RESID 105 (D): CB 40.380 40.380 41.745 -1.365 RESID 105 (D): H 8.120 8.120 8.366 -0.246 RESID 106 (Q): N 120.960 120.960 120.042 0.918 RESID 106 (Q): CA 55.420 55.420 55.740 -0.321 RESID 106 (Q): CB 28.310 28.310 29.752 -1.442 RESID 106 (Q): H 8.140 8.140 8.160 -0.020 RESID 107 (R): N 123.010 123.010 123.644 -0.634 RESID 107 (R): HA 4.210 4.210 4.632 -0.422 RESID 107 (R): CA 55.560 55.560 57.467 -1.907 RESID 107 (R): CB 29.920 29.920 30.779 -0.859 RESID 107 (R): H 8.180 8.180 8.847 -0.667 N HA C CA CB H RESID 3 (N): -1.697 -0.356 ----- -1.060 -0.482 -0.312 RESID 4 (L): 4.161 0.075 ----- -0.512 -0.871 0.067 RESID 5 (G): -4.375 ----- ----- 1.028 ----- 0.035 RESID 6 (L): -0.545 -0.339 ----- -0.881 -0.842 -0.446 RESID 7 (S): -0.364 -0.053 ----- -1.152 -0.701 -0.097 RESID 8 (R): -0.484 0.095 ----- -2.100 -0.839 -0.619 RESID 9 (V): -0.956 0.507 ----- -2.199 -0.413 0.139 RESID 10 (D): -0.729 ----- ----- -2.548 -2.290 -0.031 RESID 11 (D): 1.285 ----- ----- -2.584 -2.900 -0.309 RESID 12 (A): -2.349 ----- ----- -0.799 6.244 0.101 RESID 13 (V): -1.238 0.599 ----- -1.558 -0.376 -0.159 RESID 14 (A): -0.132 -0.030 ----- -1.065 -0.513 -0.028 RESID 15 (A): -0.509 ----- ----- -0.725 -0.408 -0.428 RESID 16 (K): -0.492 -0.090 ----- -1.721 -0.326 -0.132 RESID 17 (H): -0.902 -0.813 ----- -0.278 -1.968 0.516 RESID 18 (P): ----- ----- ----- 0.370 -1.901 ----- RESID 19 (G): 4.818 ----- ----- 1.040 ----- 1.274 RESID 20 (L): -2.374 -0.023 ----- -1.039 ----- -0.495 RESID 21 (G): 1.329 ----- ----- -0.376 ----- 0.093 RESID 22 (E): -0.895 -0.058 ----- -1.575 -1.339 -0.211 RESID 23 (Y): -0.103 ----- ----- -1.162 -0.598 -0.922 RESID 24 (A): 0.784 0.469 ----- -0.659 ----- 0.102 RESID 25 (A): -0.993 ----- ----- -0.226 ----- 0.335 RESID 26 (C): -0.383 ----- ----- -1.345 -0.758 -0.102 RESID 27 (Q): -1.878 ----- ----- -3.299 ----- 0.136 RESID 28 (S): 0.958 -0.133 ----- -0.869 ----- -0.214 RESID 29 (H): 0.222 ----- ----- -1.927 -2.289 -0.030 RESID 30 (A): 0.172 ----- ----- -0.748 -0.825 -0.050 RESID 31 (F): -0.138 ----- ----- -0.736 -0.532 -0.101 RESID 32 (M): -0.051 0.011 ----- 0.044 -1.256 -0.427 RESID 33 (K): -0.901 -0.093 ----- -0.933 -1.402 -0.376 RESID 34 (G): 0.787 ----- ----- -0.627 ----- -0.236 RESID 35 (V): 0.594 0.555 ----- 0.593 -1.171 0.122 RESID 36 (F): 0.371 ----- ----- -0.650 -0.921 0.151 RESID 37 (T): 0.541 0.063 ----- -0.935 -0.602 0.064 RESID 38 (F): 2.444 0.127 ----- -0.292 1.787 0.011 RESID 39 (V): -3.623 0.507 ----- 0.542 -1.133 -0.435 RESID 40 (T): -4.734 0.172 ----- -1.788 0.257 -0.154 RESID 41 (G): 3.555 ----- ----- 0.855 ----- 0.360 RESID 42 (T): -6.123 ----- ----- 0.610 2.183 -0.415 RESID 43 (G): -3.201 ----- ----- -0.007 ----- -0.084 RESID 44 (M): -0.954 0.011 ----- -0.572 -0.487 -0.292 RESID 45 (A): -0.254 ----- ----- -0.720 -0.530 0.251 RESID 46 (F): -1.059 -0.244 ----- -0.432 -0.308 -0.224 RESID 47 (G): -0.780 ----- ----- -0.795 ----- -0.364 RESID 48 (L): -0.953 -0.077 ----- 0.016 -0.145 -0.089 RESID 49 (Q): -1.055 -0.161 ----- -0.327 -1.305 -0.166 RESID 50 (M): -1.780 -0.195 ----- -1.603 -5.694 -0.393 RESID 51 (F): -0.433 ----- ----- -0.685 -0.648 -0.280 RESID 52 (I): -0.181 0.094 ----- -0.749 -1.766 -0.478 RESID 53 (Q): -2.162 ----- ----- -1.282 -0.154 -0.399 RESID 54 (R): -3.299 -0.172 ----- -2.104 -0.992 -0.496 RESID 55 (K): 1.712 -0.197 ----- -1.297 -2.317 0.214 RESID 56 (F): 0.455 ----- ----- -0.018 -1.591 0.319 RESID 57 (P): ----- ----- ----- -1.237 -1.224 ----- RESID 58 (Y): 2.218 ----- ----- 1.029 -0.347 -0.103 RESID 59 (P): ----- ----- ----- -1.889 0.878 ----- RESID 60 (L): 3.363 ----- ----- 0.838 -2.059 0.309 RESID 61 (Q): 2.403 ----- ----- -0.413 ----- -0.159 RESID 62 (W): -0.540 ----- ----- -1.088 -0.329 -0.434 RESID 63 (S): -1.213 ----- ----- -0.576 ----- 0.328 RESID 64 (L): 0.726 ----- ----- -0.556 -0.234 -0.828 RESID 65 (L): -1.710 -0.170 ----- -0.745 -0.248 -1.245 RESID 66 (V): -2.637 0.380 ----- 0.520 -0.388 -0.193 RESID 67 (A): -2.139 -0.062 ----- -0.518 -0.867 -0.511 RESID 68 (V): -0.582 -0.014 ----- -0.267 -0.581 0.104 RESID 69 (V): 0.030 0.618 ----- -1.164 -0.187 -0.424 RESID 70 (A): 1.142 -0.277 ----- -0.299 -0.365 0.215 RESID 71 (G): -4.314 ----- ----- -0.815 ----- 0.033 RESID 72 (S): 0.092 ----- ----- -0.700 -0.238 -0.395 RESID 73 (V): -0.699 ----- ----- -1.451 -1.103 -0.015 RESID 74 (V): -0.482 ----- ----- -0.951 -0.616 -0.636 RESID 75 (S): -1.143 -0.114 ----- -1.163 -0.852 -0.159 RESID 76 (Y): -1.125 ----- ----- -1.504 -0.645 -0.643 RESID 77 (G): 0.391 ----- ----- -0.806 ----- -0.316 RESID 78 (V): -2.284 0.342 ----- -1.391 ----- -0.573 RESID 79 (T): -4.720 ----- ----- -3.032 0.238 -0.348 RESID 80 (R): -1.061 0.085 ----- -2.906 -0.881 -0.317 RESID 81 (V): 1.554 0.067 ----- -2.533 -0.614 -0.538 RESID 82 (E): 0.721 ----- ----- -3.262 -1.402 -0.657 RESID 83 (S): -0.333 ----- ----- -2.230 0.053 -0.104 RESID 84 (E): 1.167 0.184 ----- -1.893 -1.320 0.461 RESID 85 (K): -0.788 0.048 ----- -1.396 -1.108 -0.027 RESID 86 (C): -1.478 ----- ----- -2.720 -0.160 -0.265 RESID 87 (N): 1.433 0.668 ----- -0.449 -0.168 -0.046 RESID 88 (N): -1.532 -0.019 ----- -0.700 -0.918 0.268 RESID 89 (L): 0.302 -0.217 ----- -1.026 -1.641 -0.553 RESID 90 (W): 0.039 ----- ----- 0.052 0.704 -0.167 RESID 91 (L): -3.672 ----- ----- -1.349 -1.140 -0.626 RESID 92 (F): 3.084 ----- ----- -1.790 -0.543 -0.121 RESID 93 (L): 0.344 ----- ----- -1.641 -1.337 -0.855 RESID 94 (E): -3.187 -0.302 ----- -1.950 -1.243 -0.352 RESID 95 (T): -4.078 ----- ----- -0.849 0.599 -0.011 RESID 96 (G): 2.531 ----- ----- 0.229 ----- 0.191 RESID 97 (Q): -2.622 -0.370 ----- 0.538 1.023 -0.414 RESID 98 (L): 1.612 -0.040 ----- -1.046 -0.570 0.522 RESID 99 (P): ----- ----- ----- 1.214 -1.340 ----- RESID 100 (K): 1.332 ----- ----- -0.298 -0.610 -0.091 RESID 101 (D): 0.305 -0.628 ----- 0.436 -1.487 0.187 RESID 102 (R): 3.264 ----- ----- 0.355 -1.962 -0.158 RESID 103 (S): 1.428 -0.504 ----- 0.831 -2.196 -0.063 RESID 104 (T): -1.634 ----- ----- -0.654 -1.018 -0.201 RESID 105 (D): 0.761 ----- ----- 0.145 -1.365 -0.246 RESID 106 (Q): 0.918 ----- ----- -0.321 -1.442 -0.020 RESID 107 (R): -0.634 -0.422 ----- -1.907 -0.859 -0.667 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 102 Average Difference: 0.429 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 70 Average Difference: 0.001 +/- 0.274 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: 1.293 ppm Count: 106 Average Difference: 0.845 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 1.441 ppm Count: 88 Average Difference: 0.750 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 102 Average Difference: 0.162 +/- 0.353 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 121.346 0.244 RESID 2 (V): CA 61.600 61.600 61.547 0.053 RESID 2 (V): CB 31.900 31.900 32.744 -0.844 RESID 2 (V): H 8.010 8.010 8.375 -0.365 RESID 3 (N): N 122.520 122.520 123.324 -0.804 RESID 3 (N): HA 4.020 4.020 4.964 -0.944 RESID 3 (N): CA 52.640 52.640 53.229 -0.589 RESID 3 (N): CB 38.330 38.330 38.504 -0.174 RESID 3 (N): H 8.360 8.360 8.506 -0.146 RESID 4 (L): N 123.830 123.830 124.759 -0.929 RESID 4 (L): HA 4.220 4.220 4.569 -0.349 RESID 4 (L): CA 54.620 54.620 55.761 -1.141 RESID 4 (L): CB 41.680 41.680 44.303 -2.623 RESID 4 (L): H 8.220 8.220 8.464 -0.244 RESID 5 (G): N 106.810 106.810 114.355 -7.545 RESID 5 (G): CA 45.800 45.800 44.964 0.836 RESID 5 (G): H 8.030 8.030 8.900 -0.870 RESID 6 (L): N 120.820 120.820 122.260 -1.440 RESID 6 (L): HA 4.050 4.050 4.271 -0.221 RESID 6 (L): CA 55.990 55.990 57.001 -1.011 RESID 6 (L): CB 40.800 40.800 42.631 -1.831 RESID 6 (L): H 8.030 8.030 7.646 0.384 RESID 7 (S): N 115.540 115.540 113.994 1.546 RESID 7 (S): HA 4.100 4.100 4.111 -0.011 RESID 7 (S): CA 60.580 60.580 61.623 -1.043 RESID 7 (S): CB 62.060 62.060 62.746 -0.686 RESID 7 (S): H 8.360 8.360 8.472 -0.112 RESID 8 (R): N 120.690 120.690 121.138 -0.448 RESID 8 (R): HA 4.160 4.160 4.062 0.098 RESID 8 (R): CA 57.350 57.350 59.392 -2.042 RESID 8 (R): CB 29.230 29.230 30.061 -0.831 RESID 8 (R): H 7.830 7.830 8.470 -0.640 RESID 9 (V): N 119.330 119.330 119.635 -0.305 RESID 9 (V): HA 4.170 4.170 3.631 0.539 RESID 9 (V): CA 64.720 64.720 66.339 -1.619 RESID 9 (V): CB 30.900 30.900 31.713 -0.813 RESID 9 (V): H 7.620 7.620 7.445 0.175 RESID 10 (D): N 119.520 119.520 120.555 -1.035 RESID 10 (D): CA 54.960 54.960 58.145 -3.185 RESID 10 (D): CB 37.800 37.800 40.430 -2.630 RESID 10 (D): H 8.180 8.180 8.318 -0.138 RESID 11 (D): N 121.550 121.550 120.402 1.148 RESID 11 (D): CA 54.440 54.440 56.896 -2.456 RESID 11 (D): CB 37.840 37.840 40.610 -2.770 RESID 11 (D): H 7.950 7.950 8.213 -0.263 RESID 12 (A): N 120.220 120.220 123.377 -3.157 RESID 12 (A): CA 54.370 54.370 55.198 -0.828 RESID 12 (A): CB 24.730 24.730 18.654 6.077 RESID 12 (A): H 8.090 8.090 7.961 0.129 RESID 13 (V): N 116.910 116.910 118.141 -1.231 RESID 13 (V): HA 4.140 4.140 3.784 0.356 RESID 13 (V): CA 64.900 64.900 64.521 0.379 RESID 13 (V): CB 31.000 31.000 31.224 -0.224 RESID 13 (V): H 7.980 7.980 8.261 -0.281 RESID 14 (A): N 122.200 122.200 122.238 -0.038 RESID 14 (A): HA 4.020 4.020 4.073 -0.053 RESID 14 (A): CA 53.800 53.800 55.007 -1.207 RESID 14 (A): CB 17.790 17.790 18.201 -0.411 RESID 14 (A): H 8.030 8.030 7.815 0.215 RESID 15 (A): N 118.600 118.600 117.854 0.746 RESID 15 (A): CA 53.230 53.230 53.580 -0.350 RESID 15 (A): CB 18.010 18.010 18.427 -0.417 RESID 15 (A): H 7.530 7.530 7.643 -0.113 RESID 16 (K): N 115.820 115.820 117.753 -1.933 RESID 16 (K): HA 4.080 4.080 4.216 -0.136 RESID 16 (K): CA 55.670 55.670 57.138 -1.468 RESID 16 (K): CB 32.640 32.640 33.228 -0.588 RESID 16 (K): H 7.490 7.490 7.619 -0.129 RESID 17 (H): N 116.790 116.790 119.269 -2.479 RESID 17 (H): HA 4.100 4.100 4.900 -0.800 RESID 17 (H): CA 52.820 52.820 53.213 -0.393 RESID 17 (H): CB 28.400 28.400 30.562 -2.162 RESID 17 (H): H 8.130 8.130 7.656 0.474 RESID 18 (P): CA 63.800 63.800 62.533 1.267 RESID 18 (P): CB 30.800 30.800 32.919 -2.119 RESID 19 (G): N 110.260 110.260 106.614 3.646 RESID 19 (G): CA 45.490 45.490 44.723 0.767 RESID 19 (G): H 8.730 8.730 8.257 0.473 RESID 20 (L): N 122.650 122.650 122.286 0.364 RESID 20 (L): HA 4.090 4.090 4.411 -0.321 RESID 20 (L): CA 57.060 57.060 57.328 -0.268 RESID 20 (L): H 7.980 7.980 8.594 -0.614 RESID 21 (G): N 107.000 107.000 107.614 -0.614 RESID 21 (G): CA 46.710 46.710 46.975 -0.265 RESID 21 (G): H 8.570 8.570 8.564 0.006 RESID 22 (E): N 121.610 121.610 123.061 -1.451 RESID 22 (E): HA 3.990 3.990 4.122 -0.132 RESID 22 (E): CA 58.280 58.280 59.159 -0.879 RESID 22 (E): CB 28.010 28.010 29.717 -1.707 RESID 22 (E): H 8.100 8.100 7.866 0.234 RESID 23 (Y): N 120.870 120.870 120.887 -0.017 RESID 23 (Y): CA 60.380 60.380 59.975 0.405 RESID 23 (Y): CB 37.750 37.750 38.095 -0.345 RESID 23 (Y): H 7.910 7.910 8.046 -0.136 RESID 24 (A): N 121.420 121.420 122.223 -0.803 RESID 24 (A): HA 4.140 4.140 3.317 0.823 RESID 24 (A): CA 54.260 54.260 54.746 -0.486 RESID 24 (A): H 8.410 8.410 8.532 -0.122 RESID 25 (A): N 120.220 120.220 121.112 -0.892 RESID 25 (A): CA 54.370 54.370 55.144 -0.774 RESID 25 (A): H 8.090 8.090 8.127 -0.037 RESID 26 (C): N 116.760 116.760 117.290 -0.530 RESID 26 (C): CA 61.180 61.180 64.064 -2.884 RESID 26 (C): CB 26.390 26.390 27.812 -1.422 RESID 26 (C): H 7.950 7.950 8.287 -0.337 RESID 27 (Q): N 118.690 118.690 120.353 -1.663 RESID 27 (Q): CA 55.970 55.970 59.257 -3.287 RESID 27 (Q): H 8.060 8.060 8.203 -0.143 RESID 28 (S): N 115.490 115.490 115.742 -0.252 RESID 28 (S): HA 3.990 3.990 4.049 -0.059 RESID 28 (S): CA 61.110 61.110 61.379 -0.269 RESID 28 (S): H 7.980 7.980 8.148 -0.168 RESID 29 (H): N 120.880 120.880 121.177 -0.297 RESID 29 (H): CA 58.190 58.190 59.787 -1.597 RESID 29 (H): CB 27.460 27.460 29.902 -2.442 RESID 29 (H): H 8.180 8.180 8.234 -0.054 RESID 30 (A): N 122.920 122.920 122.764 0.156 RESID 30 (A): CA 54.560 54.560 55.437 -0.876 RESID 30 (A): CB 17.490 17.490 18.544 -1.054 RESID 30 (A): H 8.040 8.040 8.386 -0.346 RESID 31 (F): N 119.340 119.340 118.195 1.145 RESID 31 (F): CA 60.370 60.370 61.931 -1.561 RESID 31 (F): CB 38.520 38.520 38.713 -0.193 RESID 31 (F): H 8.230 8.230 8.629 -0.399 RESID 32 (M): N 118.110 118.110 119.333 -1.223 RESID 32 (M): HA 4.050 4.050 3.952 0.098 RESID 32 (M): CA 58.280 58.280 59.751 -1.471 RESID 32 (M): CB 31.090 31.090 32.519 -1.429 RESID 32 (M): H 8.120 8.120 8.585 -0.465 RESID 33 (K): N 119.040 119.040 119.330 -0.290 RESID 33 (K): HA 3.930 3.930 3.970 -0.040 RESID 33 (K): CA 59.040 59.040 59.895 -0.855 RESID 33 (K): CB 30.990 30.990 32.447 -1.457 RESID 33 (K): H 7.970 7.970 8.489 -0.519 RESID 34 (G): N 108.840 108.840 106.758 2.082 RESID 34 (G): CA 46.610 46.610 47.261 -0.651 RESID 34 (G): H 8.030 8.030 8.340 -0.310 RESID 35 (V): N 122.910 122.910 122.020 0.890 RESID 35 (V): HA 4.220 4.220 3.729 0.490 RESID 35 (V): CA 66.310 66.310 65.389 0.921 RESID 35 (V): CB 30.560 30.560 30.945 -0.385 RESID 35 (V): H 8.090 8.090 8.359 -0.269 RESID 36 (F): N 120.020 120.020 121.611 -1.591 RESID 36 (F): CA 61.350 61.350 62.333 -0.983 RESID 36 (F): CB 38.090 38.090 38.777 -0.687 RESID 36 (F): H 8.350 8.350 8.861 -0.511 RESID 37 (T): N 116.980 116.980 116.966 0.014 RESID 37 (T): HA 4.050 4.050 3.968 0.082 RESID 37 (T): CA 66.000 66.000 67.088 -1.088 RESID 37 (T): CB 68.270 68.270 68.910 -0.640 RESID 37 (T): H 8.520 8.520 8.425 0.095 RESID 38 (F): N 123.090 123.090 120.158 2.932 RESID 38 (F): HA 4.360 4.360 4.266 0.094 RESID 38 (F): CA 61.140 61.140 61.182 -0.042 RESID 38 (F): CB 41.200 41.200 38.837 2.363 RESID 38 (F): H 8.010 8.010 8.222 -0.212 RESID 39 (V): N 117.280 117.280 118.808 -1.528 RESID 39 (V): HA 4.210 4.210 3.678 0.532 RESID 39 (V): CA 66.000 66.000 65.683 0.317 RESID 39 (V): CB 30.860 30.860 31.217 -0.357 RESID 39 (V): H 8.530 8.530 8.371 0.159 RESID 40 (T): N 109.470 109.470 110.950 -1.480 RESID 40 (T): HA 4.060 4.060 4.014 0.046 RESID 40 (T): CA 63.390 63.390 64.113 -0.723 RESID 40 (T): CB 68.650 68.650 69.168 -0.519 RESID 40 (T): H 7.700 7.700 7.931 -0.231 RESID 41 (G): N 110.770 110.770 111.168 -0.398 RESID 41 (G): CA 45.580 45.580 45.947 -0.367 RESID 41 (G): H 7.700 7.700 8.371 -0.671 RESID 42 (T): N 114.520 114.520 112.542 1.978 RESID 42 (T): CA 63.300 63.300 62.528 0.772 RESID 42 (T): CB 69.490 69.490 67.199 2.291 RESID 42 (T): H 7.720 7.720 7.819 -0.099 RESID 43 (G): N 109.540 109.540 109.507 0.033 RESID 43 (G): CA 46.250 46.250 46.702 -0.452 RESID 43 (G): H 8.110 8.110 8.603 -0.493 RESID 44 (M): N 120.240 120.240 121.284 -1.044 RESID 44 (M): HA 4.100 4.100 3.993 0.107 RESID 44 (M): CA 57.700 57.700 58.636 -0.936 RESID 44 (M): CB 32.030 32.030 32.369 -0.339 RESID 44 (M): H 7.730 7.730 8.096 -0.366 RESID 45 (A): N 121.560 121.560 121.535 0.025 RESID 45 (A): CA 54.440 54.440 55.346 -0.907 RESID 45 (A): CB 17.400 17.400 18.041 -0.641 RESID 45 (A): H 7.950 7.950 7.856 0.094 RESID 46 (F): N 118.260 118.260 119.052 -0.792 RESID 46 (F): HA 3.930 3.930 4.293 -0.363 RESID 46 (F): CA 59.820 59.820 60.406 -0.586 RESID 46 (F): CB 38.260 38.260 38.479 -0.219 RESID 46 (F): H 7.860 7.860 8.090 -0.230 RESID 47 (G): N 107.300 107.300 108.710 -1.410 RESID 47 (G): CA 46.560 46.560 47.340 -0.780 RESID 47 (G): H 8.200 8.200 8.704 -0.504 RESID 48 (L): N 121.920 121.920 123.035 -1.115 RESID 48 (L): HA 4.040 4.040 3.932 0.108 RESID 48 (L): CA 57.580 57.580 58.619 -1.039 RESID 48 (L): CB 40.790 40.790 41.998 -1.208 RESID 48 (L): H 8.180 8.180 8.263 -0.083 RESID 49 (Q): N 118.270 118.270 118.372 -0.102 RESID 49 (Q): HA 3.830 3.830 3.953 -0.123 RESID 49 (Q): CA 58.880 58.880 59.263 -0.383 RESID 49 (Q): CB 27.240 27.240 28.599 -1.359 RESID 49 (Q): H 8.080 8.080 8.215 -0.135 RESID 50 (M): N 117.630 117.630 119.561 -1.931 RESID 50 (M): HA 4.010 4.010 4.157 -0.147 RESID 50 (M): CA 57.730 57.730 59.319 -1.589 RESID 50 (M): CB 27.160 27.160 32.871 -5.711 RESID 50 (M): H 7.880 7.880 8.332 -0.452 RESID 51 (F): N 119.550 119.550 120.292 -0.742 RESID 51 (F): CA 60.850 60.850 61.530 -0.680 RESID 51 (F): CB 38.720 38.720 39.160 -0.440 RESID 51 (F): H 7.890 7.890 8.369 -0.479 RESID 52 (I): N 117.950 117.950 118.605 -0.655 RESID 52 (I): HA 4.050 4.050 4.017 0.033 RESID 52 (I): CA 63.560 63.560 63.833 -0.273 RESID 52 (I): CB 36.810 36.810 38.554 -1.744 RESID 52 (I): H 8.110 8.110 8.407 -0.297 RESID 53 (Q): N 117.360 117.360 119.185 -1.825 RESID 53 (Q): CA 57.200 57.200 57.961 -0.761 RESID 53 (Q): CB 27.870 27.870 28.242 -0.372 RESID 53 (Q): H 7.930 7.930 8.248 -0.318 RESID 54 (R): N 116.840 116.840 118.797 -1.957 RESID 54 (R): HA 3.950 3.950 4.218 -0.268 RESID 54 (R): CA 56.480 56.480 57.629 -1.149 RESID 54 (R): CB 28.970 28.970 30.009 -1.040 RESID 54 (R): H 7.540 7.540 7.870 -0.330 RESID 55 (K): N 117.900 117.900 117.948 -0.048 RESID 55 (K): HA 4.080 4.080 4.192 -0.112 RESID 55 (K): CA 55.030 55.030 56.930 -1.900 RESID 55 (K): CB 32.010 32.010 32.801 -0.791 RESID 55 (K): H 7.660 7.660 7.305 0.355 RESID 56 (F): N 121.060 121.060 120.940 0.120 RESID 56 (F): CA 55.190 55.190 55.714 -0.524 RESID 56 (F): CB 38.970 38.970 39.840 -0.870 RESID 56 (F): H 8.080 8.080 7.769 0.311 RESID 57 (P): CA 62.390 62.390 63.631 -1.241 RESID 57 (P): CB 30.580 30.580 31.822 -1.242 RESID 58 (Y): N 120.240 120.240 120.690 -0.450 RESID 58 (Y): CA 55.770 55.770 55.167 0.603 RESID 58 (Y): CB 40.220 40.220 39.159 1.061 RESID 58 (Y): H 7.700 7.700 8.083 -0.383 RESID 59 (P): CA 62.130 62.130 63.789 -1.659 RESID 59 (P): CB 33.340 33.340 32.097 1.243 RESID 60 (L): N 122.210 122.210 116.985 5.225 RESID 60 (L): CA 54.250 54.250 54.712 -0.462 RESID 60 (L): CB 41.470 41.470 42.161 -0.691 RESID 60 (L): H 7.880 7.880 7.655 0.225 RESID 61 (Q): N 122.470 122.470 120.260 2.210 RESID 61 (Q): CA 54.170 54.170 55.721 -1.551 RESID 61 (Q): H 7.970 7.970 8.171 -0.201 RESID 62 (W): N 124.590 124.590 124.437 0.153 RESID 62 (W): CA 59.830 59.830 61.505 -1.675 RESID 62 (W): CB 28.800 28.800 29.620 -0.820 RESID 62 (W): H 8.240 8.240 8.608 -0.368 RESID 63 (S): N 113.320 113.320 114.924 -1.604 RESID 63 (S): CA 61.100 61.100 62.763 -1.663 RESID 63 (S): H 8.410 8.410 8.460 -0.050 RESID 64 (L): N 123.230 123.230 121.646 1.584 RESID 64 (L): CA 56.880 56.880 57.392 -0.512 RESID 64 (L): CB 40.830 40.830 41.267 -0.437 RESID 64 (L): H 7.230 7.230 8.206 -0.976 RESID 65 (L): N 119.400 119.400 121.389 -1.989 RESID 65 (L): HA 3.890 3.890 4.145 -0.255 RESID 65 (L): CA 57.580 57.580 58.236 -0.656 RESID 65 (L): CB 40.710 40.710 41.516 -0.806 RESID 65 (L): H 7.510 7.510 8.341 -0.831 RESID 66 (V): N 116.950 116.950 119.629 -2.679 RESID 66 (V): HA 3.960 3.960 3.839 0.121 RESID 66 (V): CA 66.260 66.260 65.236 1.024 RESID 66 (V): CB 30.570 30.570 31.123 -0.553 RESID 66 (V): H 7.950 7.950 8.603 -0.653 RESID 67 (A): N 120.650 120.650 122.807 -2.157 RESID 67 (A): HA 4.000 4.000 4.223 -0.223 RESID 67 (A): CA 54.780 54.780 55.362 -0.582 RESID 67 (A): CB 17.440 17.440 18.403 -0.963 RESID 67 (A): H 7.450 7.450 8.119 -0.669 RESID 68 (V): N 118.440 118.440 118.612 -0.172 RESID 68 (V): HA 3.750 3.750 3.740 0.010 RESID 68 (V): CA 65.250 65.250 66.031 -0.781 RESID 68 (V): CB 30.850 30.850 31.503 -0.653 RESID 68 (V): H 7.960 7.960 7.791 0.169 RESID 69 (V): N 120.800 120.800 120.746 0.054 RESID 69 (V): HA 4.220 4.220 3.717 0.503 RESID 69 (V): CA 66.020 66.020 66.290 -0.270 RESID 69 (V): CB 30.850 30.850 30.290 0.560 RESID 69 (V): H 8.080 8.080 8.614 -0.534 RESID 70 (A): N 121.740 121.740 120.940 0.800 RESID 70 (A): HA 3.920 3.920 4.264 -0.344 RESID 70 (A): CA 54.920 54.920 55.400 -0.480 RESID 70 (A): CB 17.620 17.620 18.272 -0.652 RESID 70 (A): H 8.660 8.660 8.611 0.049 RESID 71 (G): N 103.450 103.450 107.149 -3.699 RESID 71 (G): CA 46.300 46.300 46.987 -0.687 RESID 71 (G): H 8.010 8.010 8.085 -0.075 RESID 72 (S): N 118.160 118.160 118.271 -0.111 RESID 72 (S): CA 61.260 61.260 61.707 -0.447 RESID 72 (S): CB 62.870 62.870 63.348 -0.478 RESID 72 (S): H 7.870 7.870 8.108 -0.238 RESID 73 (V): N 121.340 121.340 122.448 -1.108 RESID 73 (V): CA 65.750 65.750 66.674 -0.924 RESID 73 (V): CB 30.740 30.740 31.272 -0.532 RESID 73 (V): H 8.050 8.050 8.250 -0.200 RESID 74 (V): N 118.680 118.680 118.678 0.002 RESID 74 (V): CA 65.770 65.770 66.938 -1.168 RESID 74 (V): CB 30.740 30.740 31.322 -0.582 RESID 74 (V): H 7.880 7.880 8.541 -0.661 RESID 75 (S): N 114.750 114.750 116.143 -1.393 RESID 75 (S): HA 4.100 4.100 4.154 -0.054 RESID 75 (S): CA 60.870 60.870 61.584 -0.714 RESID 75 (S): CB 62.340 62.340 63.004 -0.664 RESID 75 (S): H 7.870 7.870 7.966 -0.096 RESID 76 (Y): N 121.110 121.110 122.002 -0.892 RESID 76 (Y): CA 60.050 60.050 61.789 -1.739 RESID 76 (Y): CB 37.980 37.980 38.563 -0.583 RESID 76 (Y): H 7.860 7.860 8.702 -0.842 RESID 77 (G): N 107.300 107.300 107.069 0.231 RESID 77 (G): CA 46.560 46.560 47.348 -0.788 RESID 77 (G): H 8.200 8.200 8.579 -0.379 RESID 78 (V): N 119.470 119.470 121.888 -2.418 RESID 78 (V): HA 4.170 4.170 3.761 0.409 RESID 78 (V): CA 64.650 64.650 66.246 -1.596 RESID 78 (V): H 8.140 8.140 8.681 -0.541 RESID 79 (T): N 112.100 112.100 116.822 -4.722 RESID 79 (T): CA 63.460 63.460 67.411 -3.951 RESID 79 (T): CB 68.650 68.650 68.606 0.045 RESID 79 (T): H 7.640 7.640 8.213 -0.573 RESID 80 (R): N 120.770 120.770 121.949 -1.179 RESID 80 (R): HA 4.160 4.160 4.073 0.087 RESID 80 (R): CA 56.790 56.790 59.999 -3.209 RESID 80 (R): CB 29.430 29.430 30.215 -0.785 RESID 80 (R): H 7.680 7.680 8.087 -0.407 RESID 81 (V): N 118.370 118.370 120.572 -2.202 RESID 81 (V): HA 3.920 3.920 3.644 0.276 RESID 81 (V): CA 63.340 63.340 66.799 -3.459 RESID 81 (V): CB 31.260 31.260 31.654 -0.394 RESID 81 (V): H 7.730 7.730 8.329 -0.599 RESID 82 (E): N 120.620 120.620 119.348 1.272 RESID 82 (E): CA 56.320 56.320 59.712 -3.392 RESID 82 (E): CB 27.930 27.930 29.328 -1.399 RESID 82 (E): H 7.920 7.920 8.648 -0.728 RESID 83 (S): N 116.240 116.240 116.335 -0.095 RESID 83 (S): CA 59.250 59.250 62.108 -2.858 RESID 83 (S): CB 63.160 63.160 62.868 0.292 RESID 83 (S): H 7.960 7.960 8.312 -0.352 RESID 84 (E): N 123.280 123.280 122.160 1.120 RESID 84 (E): HA 4.080 4.080 3.991 0.089 RESID 84 (E): CA 57.860 57.860 60.054 -2.194 RESID 84 (E): CB 28.190 28.190 29.563 -1.373 RESID 84 (E): H 8.470 8.470 8.278 0.192 RESID 85 (K): N 118.650 118.650 119.684 -1.034 RESID 85 (K): HA 4.100 4.100 4.151 -0.051 RESID 85 (K): CA 57.780 57.780 59.393 -1.613 RESID 85 (K): CB 31.380 31.380 32.533 -1.153 RESID 85 (K): H 7.940 7.940 8.011 -0.071 RESID 86 (C): N 117.070 117.070 118.681 -1.611 RESID 86 (C): CA 60.910 60.910 62.469 -1.559 RESID 86 (C): CB 26.740 26.740 26.422 0.318 RESID 86 (C): H 7.840 7.840 8.474 -0.634 RESID 87 (N): N 119.370 119.370 119.407 -0.037 RESID 87 (N): HA 4.130 4.130 4.766 -0.636 RESID 87 (N): CA 55.750 55.750 56.743 -0.993 RESID 87 (N): CB 38.050 38.050 38.356 -0.306 RESID 87 (N): H 8.110 8.110 8.706 -0.596 RESID 88 (N): N 117.570 117.570 119.262 -1.692 RESID 88 (N): HA 4.280 4.280 4.547 -0.267 RESID 88 (N): CA 55.190 55.190 56.458 -1.268 RESID 88 (N): CB 37.400 37.400 38.650 -1.250 RESID 88 (N): H 8.280 8.280 8.419 -0.139 RESID 89 (L): N 121.940 121.940 122.349 -0.409 RESID 89 (L): HA 4.070 4.070 4.231 -0.161 RESID 89 (L): CA 57.580 57.580 59.016 -1.436 RESID 89 (L): CB 40.490 40.490 42.103 -1.613 RESID 89 (L): H 7.790 7.790 8.394 -0.604 RESID 90 (W): N 119.220 119.220 121.385 -2.165 RESID 90 (W): CA 59.120 59.120 61.187 -2.067 RESID 90 (W): CB 28.800 28.800 29.013 -0.213 RESID 90 (W): H 7.850 7.850 8.577 -0.727 RESID 91 (L): N 117.870 117.870 119.337 -1.467 RESID 91 (L): CA 57.300 57.300 57.645 -0.345 RESID 91 (L): CB 40.610 40.610 41.321 -0.711 RESID 91 (L): H 7.920 7.920 8.033 -0.113 RESID 92 (F): N 121.280 121.280 118.261 3.019 RESID 92 (F): CA 60.390 60.390 61.826 -1.436 RESID 92 (F): CB 37.980 37.980 38.838 -0.858 RESID 92 (F): H 7.860 7.860 8.179 -0.319 RESID 93 (L): N 119.860 119.860 121.022 -1.162 RESID 93 (L): CA 56.860 56.860 57.962 -1.103 RESID 93 (L): CB 40.550 40.550 40.521 0.029 RESID 93 (L): H 7.980 7.980 8.367 -0.387 RESID 94 (E): N 114.660 114.660 119.157 -4.497 RESID 94 (E): HA 3.810 3.810 4.105 -0.295 RESID 94 (E): CA 57.210 57.210 58.830 -1.620 RESID 94 (E): CB 28.470 28.470 28.845 -0.375 RESID 94 (E): H 7.890 7.890 8.267 -0.377 RESID 95 (T): N 108.260 108.260 112.450 -4.190 RESID 95 (T): CA 62.150 62.150 62.424 -0.274 RESID 95 (T): CB 70.810 70.810 69.148 1.662 RESID 95 (T): H 7.690 7.690 7.154 0.536 RESID 96 (G): N 112.220 112.220 109.717 2.503 RESID 96 (G): CA 45.410 45.410 45.279 0.132 RESID 96 (G): H 8.240 8.240 8.081 0.159 RESID 97 (Q): N 117.950 117.950 121.091 -3.141 RESID 97 (Q): HA 4.200 4.200 4.489 -0.289 RESID 97 (Q): CA 54.430 54.430 54.915 -0.485 RESID 97 (Q): CB 29.910 29.910 28.972 0.938 RESID 97 (Q): H 7.640 7.640 8.332 -0.692 RESID 98 (L): N 123.810 123.810 125.414 -1.604 RESID 98 (L): HA 4.360 4.360 4.645 -0.285 RESID 98 (L): CA 52.650 52.650 53.105 -0.455 RESID 98 (L): CB 40.460 40.460 41.127 -0.667 RESID 98 (L): H 8.270 8.270 7.845 0.425 RESID 99 (P): CA 63.180 63.180 63.633 -0.453 RESID 99 (P): CB 30.840 30.840 32.397 -1.557 RESID 100 (K): N 120.630 120.630 118.470 2.160 RESID 100 (K): CA 55.730 55.730 55.880 -0.151 RESID 100 (K): CB 32.280 32.280 34.322 -2.042 RESID 100 (K): H 8.090 8.090 7.751 0.339 RESID 101 (D): N 120.920 120.920 122.695 -1.775 RESID 101 (D): HA 4.190 4.190 4.901 -0.711 RESID 101 (D): CA 54.000 54.000 53.964 0.036 RESID 101 (D): CB 40.330 40.330 40.808 -0.478 RESID 101 (D): H 8.190 8.190 8.710 -0.520 RESID 102 (R): N 122.210 122.210 122.948 -0.738 RESID 102 (R): CA 55.590 55.590 56.121 -0.531 RESID 102 (R): CB 29.630 29.630 31.450 -1.820 RESID 102 (R): H 8.130 8.130 8.211 -0.081 RESID 103 (S): N 117.230 117.230 115.545 1.685 RESID 103 (S): HA 4.280 4.280 4.240 0.040 RESID 103 (S): CA 58.470 58.470 59.155 -0.685 RESID 103 (S): CB 63.080 63.080 63.492 -0.412 RESID 103 (S): H 8.290 8.290 8.528 -0.238 RESID 104 (T): N 115.430 115.430 117.105 -1.675 RESID 104 (T): CA 61.570 61.570 62.166 -0.597 RESID 104 (T): CB 69.030 69.030 69.608 -0.578 RESID 104 (T): H 8.020 8.020 8.182 -0.162 RESID 105 (D): N 122.780 122.780 123.681 -0.901 RESID 105 (D): CA 54.210 54.210 53.899 0.311 RESID 105 (D): CB 40.380 40.380 43.336 -2.956 RESID 105 (D): H 8.120 8.120 8.417 -0.297 RESID 106 (Q): N 120.960 120.960 120.207 0.753 RESID 106 (Q): CA 55.420 55.420 55.280 0.140 RESID 106 (Q): CB 28.310 28.310 30.086 -1.776 RESID 106 (Q): H 8.140 8.140 8.174 -0.034 RESID 107 (R): N 123.010 123.010 121.226 1.784 RESID 107 (R): HA 4.210 4.210 4.388 -0.178 RESID 107 (R): CA 55.560 55.560 56.913 -1.353 RESID 107 (R): CB 29.920 29.920 30.446 -0.526 RESID 107 (R): H 8.180 8.180 8.607 -0.427 N HA C CA CB H RESID 3 (N): -0.804 -0.944 ----- -0.589 -0.174 -0.146 RESID 4 (L): -0.929 -0.349 ----- -1.141 -2.623 -0.244 RESID 5 (G): -7.545 ----- ----- 0.836 ----- -0.870 RESID 6 (L): -1.440 -0.221 ----- -1.011 -1.831 0.384 RESID 7 (S): 1.546 -0.011 ----- -1.043 -0.686 -0.112 RESID 8 (R): -0.448 0.098 ----- -2.042 -0.831 -0.640 RESID 9 (V): -0.305 0.539 ----- -1.619 -0.813 0.175 RESID 10 (D): -1.035 ----- ----- -3.185 -2.630 -0.138 RESID 11 (D): 1.148 ----- ----- -2.456 -2.770 -0.263 RESID 12 (A): -3.157 ----- ----- -0.828 6.077 0.129 RESID 13 (V): -1.231 0.356 ----- 0.379 -0.224 -0.281 RESID 14 (A): -0.038 -0.053 ----- -1.207 -0.411 0.215 RESID 15 (A): 0.746 ----- ----- -0.350 -0.417 -0.113 RESID 16 (K): -1.933 -0.136 ----- -1.468 -0.588 -0.129 RESID 17 (H): -2.479 -0.800 ----- -0.393 -2.162 0.474 RESID 18 (P): ----- ----- ----- 1.267 -2.119 ----- RESID 19 (G): 3.646 ----- ----- 0.767 ----- 0.473 RESID 20 (L): 0.364 -0.321 ----- -0.268 ----- -0.614 RESID 21 (G): -0.614 ----- ----- -0.265 ----- 0.006 RESID 22 (E): -1.451 -0.132 ----- -0.879 -1.707 0.234 RESID 23 (Y): -0.017 ----- ----- 0.405 -0.345 -0.136 RESID 24 (A): -0.803 0.823 ----- -0.486 ----- -0.122 RESID 25 (A): -0.892 ----- ----- -0.774 ----- -0.037 RESID 26 (C): -0.530 ----- ----- -2.884 -1.422 -0.337 RESID 27 (Q): -1.663 ----- ----- -3.287 ----- -0.143 RESID 28 (S): -0.252 -0.059 ----- -0.269 ----- -0.168 RESID 29 (H): -0.297 ----- ----- -1.597 -2.442 -0.054 RESID 30 (A): 0.156 ----- ----- -0.876 -1.054 -0.346 RESID 31 (F): 1.145 ----- ----- -1.561 -0.193 -0.399 RESID 32 (M): -1.223 0.098 ----- -1.471 -1.429 -0.465 RESID 33 (K): -0.290 -0.040 ----- -0.855 -1.457 -0.519 RESID 34 (G): 2.082 ----- ----- -0.651 ----- -0.310 RESID 35 (V): 0.890 0.490 ----- 0.921 -0.385 -0.269 RESID 36 (F): -1.591 ----- ----- -0.983 -0.687 -0.511 RESID 37 (T): 0.014 0.082 ----- -1.088 -0.640 0.095 RESID 38 (F): 2.932 0.094 ----- -0.042 2.363 -0.212 RESID 39 (V): -1.528 0.532 ----- 0.317 -0.357 0.159 RESID 40 (T): -1.480 0.046 ----- -0.723 -0.519 -0.231 RESID 41 (G): -0.398 ----- ----- -0.367 ----- -0.671 RESID 42 (T): 1.978 ----- ----- 0.772 2.291 -0.099 RESID 43 (G): 0.033 ----- ----- -0.452 ----- -0.493 RESID 44 (M): -1.044 0.107 ----- -0.936 -0.339 -0.366 RESID 45 (A): 0.025 ----- ----- -0.907 -0.641 0.094 RESID 46 (F): -0.792 -0.363 ----- -0.586 -0.219 -0.230 RESID 47 (G): -1.410 ----- ----- -0.780 ----- -0.504 RESID 48 (L): -1.115 0.108 ----- -1.039 -1.208 -0.083 RESID 49 (Q): -0.102 -0.123 ----- -0.383 -1.359 -0.135 RESID 50 (M): -1.931 -0.147 ----- -1.589 -5.711 -0.452 RESID 51 (F): -0.742 ----- ----- -0.680 -0.440 -0.479 RESID 52 (I): -0.655 0.033 ----- -0.273 -1.744 -0.297 RESID 53 (Q): -1.825 ----- ----- -0.761 -0.372 -0.318 RESID 54 (R): -1.957 -0.268 ----- -1.149 -1.040 -0.330 RESID 55 (K): -0.048 -0.112 ----- -1.900 -0.791 0.355 RESID 56 (F): 0.120 ----- ----- -0.524 -0.870 0.311 RESID 57 (P): ----- ----- ----- -1.241 -1.242 ----- RESID 58 (Y): -0.450 ----- ----- 0.603 1.061 -0.383 RESID 59 (P): ----- ----- ----- -1.659 1.243 ----- RESID 60 (L): 5.225 ----- ----- -0.462 -0.691 0.225 RESID 61 (Q): 2.210 ----- ----- -1.551 ----- -0.201 RESID 62 (W): 0.153 ----- ----- -1.675 -0.820 -0.368 RESID 63 (S): -1.604 ----- ----- -1.663 ----- -0.050 RESID 64 (L): 1.584 ----- ----- -0.512 -0.437 -0.976 RESID 65 (L): -1.989 -0.255 ----- -0.656 -0.806 -0.831 RESID 66 (V): -2.679 0.121 ----- 1.024 -0.553 -0.653 RESID 67 (A): -2.157 -0.223 ----- -0.582 -0.963 -0.669 RESID 68 (V): -0.172 0.010 ----- -0.781 -0.653 0.169 RESID 69 (V): 0.054 0.503 ----- -0.270 0.560 -0.534 RESID 70 (A): 0.800 -0.344 ----- -0.480 -0.652 0.049 RESID 71 (G): -3.699 ----- ----- -0.687 ----- -0.075 RESID 72 (S): -0.111 ----- ----- -0.447 -0.478 -0.238 RESID 73 (V): -1.108 ----- ----- -0.924 -0.532 -0.200 RESID 74 (V): 0.002 ----- ----- -1.168 -0.582 -0.661 RESID 75 (S): -1.393 -0.054 ----- -0.714 -0.664 -0.096 RESID 76 (Y): -0.892 ----- ----- -1.739 -0.583 -0.842 RESID 77 (G): 0.231 ----- ----- -0.788 ----- -0.379 RESID 78 (V): -2.418 0.409 ----- -1.596 ----- -0.541 RESID 79 (T): -4.722 ----- ----- -3.951 0.045 -0.573 RESID 80 (R): -1.179 0.087 ----- -3.209 -0.785 -0.407 RESID 81 (V): -2.202 0.276 ----- -3.459 -0.394 -0.599 RESID 82 (E): 1.272 ----- ----- -3.392 -1.399 -0.728 RESID 83 (S): -0.095 ----- ----- -2.858 0.292 -0.352 RESID 84 (E): 1.120 0.089 ----- -2.194 -1.373 0.192 RESID 85 (K): -1.034 -0.051 ----- -1.613 -1.153 -0.071 RESID 86 (C): -1.611 ----- ----- -1.559 0.318 -0.634 RESID 87 (N): -0.037 -0.636 ----- -0.993 -0.306 -0.596 RESID 88 (N): -1.692 -0.267 ----- -1.268 -1.250 -0.139 RESID 89 (L): -0.409 -0.161 ----- -1.436 -1.613 -0.604 RESID 90 (W): -2.165 ----- ----- -2.067 -0.213 -0.727 RESID 91 (L): -1.467 ----- ----- -0.345 -0.711 -0.113 RESID 92 (F): 3.019 ----- ----- -1.436 -0.858 -0.319 RESID 93 (L): -1.162 ----- ----- -1.103 0.029 -0.387 RESID 94 (E): -4.497 -0.295 ----- -1.620 -0.375 -0.377 RESID 95 (T): -4.190 ----- ----- -0.274 1.662 0.536 RESID 96 (G): 2.503 ----- ----- 0.132 ----- 0.159 RESID 97 (Q): -3.141 -0.289 ----- -0.485 0.938 -0.692 RESID 98 (L): -1.604 -0.285 ----- -0.455 -0.667 0.425 RESID 99 (P): ----- ----- ----- -0.453 -1.557 ----- RESID 100 (K): 2.160 ----- ----- -0.151 -2.042 0.339 RESID 101 (D): -1.775 -0.711 ----- 0.036 -0.478 -0.520 RESID 102 (R): -0.738 ----- ----- -0.531 -1.820 -0.081 RESID 103 (S): 1.685 0.040 ----- -0.685 -0.412 -0.238 RESID 104 (T): -1.675 ----- ----- -0.597 -0.578 -0.162 RESID 105 (D): -0.901 ----- ----- 0.311 -2.956 -0.297 RESID 106 (Q): 0.753 ----- ----- 0.140 -1.776 -0.034 RESID 107 (R): 1.784 -0.178 ----- -1.353 -0.526 -0.427 DATA CS_STAT_INFO N RMS: 1.881 ppm Count: 102 Average Difference: 0.582 +/- 1.797 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 70 Average Difference: 0.028 +/- 0.308 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: 1.351 ppm Count: 106 Average Difference: 0.922 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.485 ppm Count: 88 Average Difference: 0.710 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 102 Average Difference: 0.237 +/- 0.328 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 122.189 -0.599 RESID 2 (V): CA 61.600 61.600 62.313 -0.714 RESID 2 (V): CB 31.900 31.900 33.547 -1.647 RESID 2 (V): H 8.010 8.010 8.375 -0.365 RESID 3 (N): N 122.520 122.520 123.773 -1.253 RESID 3 (N): HA 4.020 4.020 5.119 -1.099 RESID 3 (N): CA 52.640 52.640 52.570 0.070 RESID 3 (N): CB 38.330 38.330 39.659 -1.329 RESID 3 (N): H 8.360 8.360 8.533 -0.173 RESID 4 (L): N 123.830 123.830 117.845 5.985 RESID 4 (L): HA 4.220 4.220 4.563 -0.343 RESID 4 (L): CA 54.620 54.620 54.438 0.182 RESID 4 (L): CB 41.680 41.680 43.589 -1.909 RESID 4 (L): H 8.220 8.220 8.365 -0.145 RESID 5 (G): N 106.810 106.810 110.814 -4.004 RESID 5 (G): CA 45.800 45.800 45.015 0.785 RESID 5 (G): H 8.030 8.030 8.741 -0.711 RESID 6 (L): N 120.820 120.820 123.641 -2.821 RESID 6 (L): HA 4.050 4.050 4.404 -0.354 RESID 6 (L): CA 55.990 55.990 54.979 1.011 RESID 6 (L): CB 40.800 40.800 42.317 -1.517 RESID 6 (L): H 8.030 8.030 7.885 0.145 RESID 7 (S): N 115.540 115.540 116.618 -1.078 RESID 7 (S): HA 4.100 4.100 4.170 -0.070 RESID 7 (S): CA 60.580 60.580 61.389 -0.809 RESID 7 (S): CB 62.060 62.060 63.041 -0.981 RESID 7 (S): H 8.360 8.360 8.541 -0.181 RESID 8 (R): N 120.690 120.690 120.838 -0.148 RESID 8 (R): HA 4.160 4.160 4.071 0.089 RESID 8 (R): CA 57.350 57.350 59.224 -1.874 RESID 8 (R): CB 29.230 29.230 29.942 -0.712 RESID 8 (R): H 7.830 7.830 8.067 -0.237 RESID 9 (V): N 119.330 119.330 120.009 -0.679 RESID 9 (V): HA 4.170 4.170 3.657 0.513 RESID 9 (V): CA 64.720 64.720 66.431 -1.711 RESID 9 (V): CB 30.900 30.900 31.389 -0.489 RESID 9 (V): H 7.620 7.620 7.763 -0.143 RESID 10 (D): N 119.520 119.520 120.589 -1.069 RESID 10 (D): CA 54.960 54.960 58.244 -3.284 RESID 10 (D): CB 37.800 37.800 40.835 -3.035 RESID 10 (D): H 8.180 8.180 8.225 -0.045 RESID 11 (D): N 121.550 121.550 120.572 0.978 RESID 11 (D): CA 54.440 54.440 57.286 -2.846 RESID 11 (D): CB 37.840 37.840 40.804 -2.964 RESID 11 (D): H 7.950 7.950 8.301 -0.351 RESID 12 (A): N 120.220 120.220 122.156 -1.936 RESID 12 (A): CA 54.370 54.370 55.155 -0.785 RESID 12 (A): CB 24.730 24.730 18.463 6.267 RESID 12 (A): H 8.090 8.090 8.032 0.058 RESID 13 (V): N 116.910 116.910 117.717 -0.807 RESID 13 (V): HA 4.140 4.140 3.613 0.527 RESID 13 (V): CA 64.900 64.900 66.275 -1.375 RESID 13 (V): CB 31.000 31.000 31.438 -0.438 RESID 13 (V): H 7.980 7.980 8.141 -0.161 RESID 14 (A): N 122.200 122.200 121.828 0.372 RESID 14 (A): HA 4.020 4.020 3.968 0.052 RESID 14 (A): CA 53.800 53.800 54.375 -0.575 RESID 14 (A): CB 17.790 17.790 18.606 -0.816 RESID 14 (A): H 8.030 8.030 7.994 0.036 RESID 15 (A): N 118.600 118.600 118.592 0.008 RESID 15 (A): CA 53.230 53.230 53.892 -0.662 RESID 15 (A): CB 18.010 18.010 18.896 -0.886 RESID 15 (A): H 7.530 7.530 7.692 -0.162 RESID 16 (K): N 115.820 115.820 117.408 -1.588 RESID 16 (K): HA 4.080 4.080 4.212 -0.132 RESID 16 (K): CA 55.670 55.670 56.873 -1.204 RESID 16 (K): CB 32.640 32.640 32.634 0.006 RESID 16 (K): H 7.490 7.490 7.507 -0.017 RESID 17 (H): N 116.790 116.790 118.016 -1.226 RESID 17 (H): HA 4.100 4.100 4.752 -0.652 RESID 17 (H): CA 52.820 52.820 52.797 0.023 RESID 17 (H): CB 28.400 28.400 30.761 -2.361 RESID 17 (H): H 8.130 8.130 7.153 0.977 RESID 18 (P): CA 63.800 63.800 63.224 0.576 RESID 18 (P): CB 30.800 30.800 31.941 -1.141 RESID 19 (G): N 110.260 110.260 112.140 -1.880 RESID 19 (G): CA 45.490 45.490 44.841 0.649 RESID 19 (G): H 8.730 8.730 8.460 0.270 RESID 20 (L): N 122.650 122.650 122.241 0.409 RESID 20 (L): HA 4.090 4.090 4.065 0.025 RESID 20 (L): CA 57.060 57.060 57.918 -0.858 RESID 20 (L): H 7.980 7.980 8.072 -0.092 RESID 21 (G): N 107.000 107.000 106.109 0.891 RESID 21 (G): CA 46.710 46.710 47.163 -0.453 RESID 21 (G): H 8.570 8.570 8.653 -0.083 RESID 22 (E): N 121.610 121.610 122.811 -1.201 RESID 22 (E): HA 3.990 3.990 4.034 -0.044 RESID 22 (E): CA 58.280 58.280 59.620 -1.340 RESID 22 (E): CB 28.010 28.010 29.669 -1.659 RESID 22 (E): H 8.100 8.100 8.278 -0.178 RESID 23 (Y): N 120.870 120.870 120.200 0.670 RESID 23 (Y): CA 60.380 60.380 61.368 -0.988 RESID 23 (Y): CB 37.750 37.750 38.054 -0.304 RESID 23 (Y): H 7.910 7.910 8.367 -0.457 RESID 24 (A): N 121.420 121.420 121.533 -0.113 RESID 24 (A): HA 4.140 4.140 3.885 0.255 RESID 24 (A): CA 54.260 54.260 55.189 -0.929 RESID 24 (A): H 8.410 8.410 8.891 -0.481 RESID 25 (A): N 120.220 120.220 121.109 -0.889 RESID 25 (A): CA 54.370 54.370 55.007 -0.637 RESID 25 (A): H 8.090 8.090 8.339 -0.249 RESID 26 (C): N 116.760 116.760 117.046 -0.286 RESID 26 (C): CA 61.180 61.180 63.743 -2.563 RESID 26 (C): CB 26.390 26.390 27.528 -1.138 RESID 26 (C): H 7.950 7.950 8.455 -0.505 RESID 27 (Q): N 118.690 118.690 120.663 -1.973 RESID 27 (Q): CA 55.970 55.970 59.636 -3.666 RESID 27 (Q): H 8.060 8.060 8.205 -0.145 RESID 28 (S): N 115.490 115.490 114.091 1.399 RESID 28 (S): HA 3.990 3.990 4.166 -0.176 RESID 28 (S): CA 61.110 61.110 61.296 -0.186 RESID 28 (S): H 7.980 7.980 8.369 -0.389 RESID 29 (H): N 120.880 120.880 121.939 -1.059 RESID 29 (H): CA 58.190 58.190 59.445 -1.255 RESID 29 (H): CB 27.460 27.460 29.886 -2.426 RESID 29 (H): H 8.180 8.180 8.195 -0.015 RESID 30 (A): N 122.920 122.920 122.405 0.515 RESID 30 (A): CA 54.560 54.560 55.304 -0.744 RESID 30 (A): CB 17.490 17.490 18.351 -0.861 RESID 30 (A): H 8.040 8.040 8.038 0.002 RESID 31 (F): N 119.340 119.340 119.039 0.301 RESID 31 (F): CA 60.370 60.370 62.364 -1.994 RESID 31 (F): CB 38.520 38.520 39.323 -0.803 RESID 31 (F): H 8.230 8.230 8.368 -0.138 RESID 32 (M): N 118.110 118.110 118.416 -0.306 RESID 32 (M): HA 4.050 4.050 4.160 -0.110 RESID 32 (M): CA 58.280 58.280 58.805 -0.525 RESID 32 (M): CB 31.090 31.090 32.331 -1.241 RESID 32 (M): H 8.120 8.120 8.375 -0.255 RESID 33 (K): N 119.040 119.040 119.961 -0.921 RESID 33 (K): HA 3.930 3.930 4.136 -0.206 RESID 33 (K): CA 59.040 59.040 59.813 -0.773 RESID 33 (K): CB 30.990 30.990 32.200 -1.210 RESID 33 (K): H 7.970 7.970 8.243 -0.273 RESID 34 (G): N 108.840 108.840 107.631 1.209 RESID 34 (G): CA 46.610 46.610 47.349 -0.739 RESID 34 (G): H 8.030 8.030 8.282 -0.252 RESID 35 (V): N 122.910 122.910 121.907 1.003 RESID 35 (V): HA 4.220 4.220 3.805 0.415 RESID 35 (V): CA 66.310 66.310 64.670 1.640 RESID 35 (V): CB 30.560 30.560 31.018 -0.459 RESID 35 (V): H 8.090 8.090 8.141 -0.051 RESID 36 (F): N 120.020 120.020 122.105 -2.085 RESID 36 (F): CA 61.350 61.350 61.005 0.345 RESID 36 (F): CB 38.090 38.090 38.398 -0.308 RESID 36 (F): H 8.350 8.350 8.408 -0.058 RESID 37 (T): N 116.980 116.980 114.896 2.084 RESID 37 (T): HA 4.050 4.050 3.317 0.734 RESID 37 (T): CA 66.000 66.000 66.269 -0.269 RESID 37 (T): CB 68.270 68.270 68.718 -0.448 RESID 37 (T): H 8.520 8.520 8.166 0.354 RESID 38 (F): N 123.090 123.090 118.548 4.542 RESID 38 (F): HA 4.360 4.360 4.236 0.124 RESID 38 (F): CA 61.140 61.140 61.088 0.052 RESID 38 (F): CB 41.200 41.200 39.517 1.683 RESID 38 (F): H 8.010 8.010 7.992 0.018 RESID 39 (V): N 117.280 117.280 119.551 -2.271 RESID 39 (V): HA 4.210 4.210 3.696 0.514 RESID 39 (V): CA 66.000 66.000 65.895 0.105 RESID 39 (V): CB 30.860 30.860 31.201 -0.341 RESID 39 (V): H 8.530 8.530 8.631 -0.101 RESID 40 (T): N 109.470 109.470 115.913 -6.443 RESID 40 (T): HA 4.060 4.060 4.039 0.021 RESID 40 (T): CA 63.390 63.390 65.427 -2.037 RESID 40 (T): CB 68.650 68.650 67.792 0.858 RESID 40 (T): H 7.700 7.700 7.844 -0.144 RESID 41 (G): N 110.770 110.770 107.999 2.771 RESID 41 (G): CA 45.580 45.580 45.589 -0.009 RESID 41 (G): H 7.700 7.700 7.925 -0.225 RESID 42 (T): N 114.520 114.520 116.628 -2.108 RESID 42 (T): CA 63.300 63.300 60.981 2.318 RESID 42 (T): CB 69.490 69.490 68.726 0.764 RESID 42 (T): H 7.720 7.720 7.386 0.334 RESID 43 (G): N 109.540 109.540 109.812 -0.272 RESID 43 (G): CA 46.250 46.250 46.652 -0.402 RESID 43 (G): H 8.110 8.110 7.592 0.518 RESID 44 (M): N 120.240 120.240 121.072 -0.832 RESID 44 (M): HA 4.100 4.100 4.091 0.009 RESID 44 (M): CA 57.700 57.700 58.643 -0.943 RESID 44 (M): CB 32.030 32.030 32.580 -0.550 RESID 44 (M): H 7.730 7.730 7.833 -0.103 RESID 45 (A): N 121.560 121.560 121.043 0.517 RESID 45 (A): CA 54.440 54.440 55.096 -0.656 RESID 45 (A): CB 17.400 17.400 17.757 -0.357 RESID 45 (A): H 7.950 7.950 7.879 0.071 RESID 46 (F): N 118.260 118.260 119.588 -1.328 RESID 46 (F): HA 3.930 3.930 4.132 -0.202 RESID 46 (F): CA 59.820 59.820 61.228 -1.408 RESID 46 (F): CB 38.260 38.260 38.971 -0.711 RESID 46 (F): H 7.860 7.860 7.659 0.201 RESID 47 (G): N 107.300 107.300 107.752 -0.452 RESID 47 (G): CA 46.560 46.560 47.432 -0.872 RESID 47 (G): H 8.200 8.200 8.461 -0.261 RESID 48 (L): N 121.920 121.920 122.697 -0.777 RESID 48 (L): HA 4.040 4.040 4.061 -0.021 RESID 48 (L): CA 57.580 57.580 57.901 -0.321 RESID 48 (L): CB 40.790 40.790 41.851 -1.061 RESID 48 (L): H 8.180 8.180 8.331 -0.151 RESID 49 (Q): N 118.270 118.270 118.437 -0.167 RESID 49 (Q): HA 3.830 3.830 3.867 -0.037 RESID 49 (Q): CA 58.880 58.880 59.113 -0.233 RESID 49 (Q): CB 27.240 27.240 28.252 -1.012 RESID 49 (Q): H 8.080 8.080 8.091 -0.011 RESID 50 (M): N 117.630 117.630 119.603 -1.973 RESID 50 (M): HA 4.010 4.010 4.008 0.002 RESID 50 (M): CA 57.730 57.730 59.607 -1.877 RESID 50 (M): CB 27.160 27.160 32.715 -5.555 RESID 50 (M): H 7.880 7.880 8.362 -0.482 RESID 51 (F): N 119.550 119.550 120.708 -1.158 RESID 51 (F): CA 60.850 60.850 61.436 -0.586 RESID 51 (F): CB 38.720 38.720 39.077 -0.357 RESID 51 (F): H 7.890 7.890 8.136 -0.246 RESID 52 (I): N 117.950 117.950 117.551 0.399 RESID 52 (I): HA 4.050 4.050 3.549 0.501 RESID 52 (I): CA 63.560 63.560 64.782 -1.222 RESID 52 (I): CB 36.810 36.810 37.925 -1.115 RESID 52 (I): H 8.110 8.110 8.123 -0.013 RESID 53 (Q): N 117.360 117.360 119.465 -2.105 RESID 53 (Q): CA 57.200 57.200 58.806 -1.606 RESID 53 (Q): CB 27.870 27.870 28.287 -0.417 RESID 53 (Q): H 7.930 7.930 8.363 -0.433 RESID 54 (R): N 116.840 116.840 117.300 -0.460 RESID 54 (R): HA 3.950 3.950 4.179 -0.229 RESID 54 (R): CA 56.480 56.480 57.851 -1.371 RESID 54 (R): CB 28.970 28.970 30.031 -1.061 RESID 54 (R): H 7.540 7.540 7.850 -0.310 RESID 55 (K): N 117.900 117.900 116.691 1.209 RESID 55 (K): HA 4.080 4.080 4.257 -0.177 RESID 55 (K): CA 55.030 55.030 56.627 -1.597 RESID 55 (K): CB 32.010 32.010 33.426 -1.416 RESID 55 (K): H 7.660 7.660 7.550 0.110 RESID 56 (F): N 121.060 121.060 121.389 -0.329 RESID 56 (F): CA 55.190 55.190 55.272 -0.082 RESID 56 (F): CB 38.970 38.970 40.108 -1.137 RESID 56 (F): H 8.080 8.080 7.816 0.265 RESID 57 (P): CA 62.390 62.390 63.270 -0.880 RESID 57 (P): CB 30.580 30.580 30.155 0.425 RESID 58 (Y): N 120.240 120.240 123.943 -3.703 RESID 58 (Y): CA 55.770 55.770 55.839 -0.069 RESID 58 (Y): CB 40.220 40.220 39.250 0.970 RESID 58 (Y): H 7.700 7.700 8.239 -0.539 RESID 59 (P): CA 62.130 62.130 63.867 -1.737 RESID 59 (P): CB 33.340 33.340 31.945 1.395 RESID 60 (L): N 122.210 122.210 121.142 1.068 RESID 60 (L): CA 54.250 54.250 54.635 -0.385 RESID 60 (L): CB 41.470 41.470 42.481 -1.011 RESID 60 (L): H 7.880 7.880 7.717 0.163 RESID 61 (Q): N 122.470 122.470 120.467 2.003 RESID 61 (Q): CA 54.170 54.170 55.347 -1.177 RESID 61 (Q): H 7.970 7.970 8.199 -0.229 RESID 62 (W): N 124.590 124.590 124.810 -0.220 RESID 62 (W): CA 59.830 59.830 60.234 -0.404 RESID 62 (W): CB 28.800 28.800 28.568 0.232 RESID 62 (W): H 8.240 8.240 8.921 -0.681 RESID 63 (S): N 113.320 113.320 115.253 -1.933 RESID 63 (S): CA 61.100 61.100 61.751 -0.651 RESID 63 (S): H 8.410 8.410 7.470 0.940 RESID 64 (L): N 123.230 123.230 122.805 0.425 RESID 64 (L): CA 56.880 56.880 57.754 -0.874 RESID 64 (L): CB 40.830 40.830 41.340 -0.510 RESID 64 (L): H 7.230 7.230 7.955 -0.725 RESID 65 (L): N 119.400 119.400 120.148 -0.748 RESID 65 (L): HA 3.890 3.890 4.100 -0.210 RESID 65 (L): CA 57.580 57.580 58.392 -0.812 RESID 65 (L): CB 40.710 40.710 41.639 -0.929 RESID 65 (L): H 7.510 7.510 8.293 -0.783 RESID 66 (V): N 116.950 116.950 119.543 -2.593 RESID 66 (V): HA 3.960 3.960 3.868 0.092 RESID 66 (V): CA 66.260 66.260 65.005 1.255 RESID 66 (V): CB 30.570 30.570 30.833 -0.263 RESID 66 (V): H 7.950 7.950 8.324 -0.374 RESID 67 (A): N 120.650 120.650 122.786 -2.136 RESID 67 (A): HA 4.000 4.000 4.170 -0.170 RESID 67 (A): CA 54.780 54.780 55.257 -0.477 RESID 67 (A): CB 17.440 17.440 18.285 -0.845 RESID 67 (A): H 7.450 7.450 8.197 -0.747 RESID 68 (V): N 118.440 118.440 118.283 0.157 RESID 68 (V): HA 3.750 3.750 3.679 0.071 RESID 68 (V): CA 65.250 65.250 67.020 -1.770 RESID 68 (V): CB 30.850 30.850 32.019 -1.169 RESID 68 (V): H 7.960 7.960 8.062 -0.102 RESID 69 (V): N 120.800 120.800 120.516 0.284 RESID 69 (V): HA 4.220 4.220 3.586 0.634 RESID 69 (V): CA 66.020 66.020 66.342 -0.322 RESID 69 (V): CB 30.850 30.850 31.747 -0.897 RESID 69 (V): H 8.080 8.080 8.395 -0.315 RESID 70 (A): N 121.740 121.740 120.641 1.099 RESID 70 (A): HA 3.920 3.920 4.154 -0.234 RESID 70 (A): CA 54.920 54.920 55.542 -0.623 RESID 70 (A): CB 17.620 17.620 18.015 -0.395 RESID 70 (A): H 8.660 8.660 8.640 0.020 RESID 71 (G): N 103.450 103.450 106.497 -3.047 RESID 71 (G): CA 46.300 46.300 46.868 -0.568 RESID 71 (G): H 8.010 8.010 8.188 -0.178 RESID 72 (S): N 118.160 118.160 117.790 0.370 RESID 72 (S): CA 61.260 61.260 61.530 -0.270 RESID 72 (S): CB 62.870 62.870 63.041 -0.171 RESID 72 (S): H 7.870 7.870 7.872 -0.002 RESID 73 (V): N 121.340 121.340 121.944 -0.604 RESID 73 (V): CA 65.750 65.750 65.928 -0.178 RESID 73 (V): CB 30.740 30.740 31.114 -0.374 RESID 73 (V): H 8.050 8.050 8.232 -0.182 RESID 74 (V): N 118.680 118.680 119.259 -0.579 RESID 74 (V): CA 65.770 65.770 66.995 -1.225 RESID 74 (V): CB 30.740 30.740 31.116 -0.376 RESID 74 (V): H 7.880 7.880 8.507 -0.627 RESID 75 (S): N 114.750 114.750 116.466 -1.716 RESID 75 (S): HA 4.100 4.100 4.057 0.043 RESID 75 (S): CA 60.870 60.870 62.074 -1.204 RESID 75 (S): CB 62.340 62.340 62.949 -0.609 RESID 75 (S): H 7.870 7.870 7.943 -0.073 RESID 76 (Y): N 121.110 121.110 121.748 -0.638 RESID 76 (Y): CA 60.050 60.050 61.670 -1.620 RESID 76 (Y): CB 37.980 37.980 37.959 0.021 RESID 76 (Y): H 7.860 7.860 8.423 -0.563 RESID 77 (G): N 107.300 107.300 107.402 -0.102 RESID 77 (G): CA 46.560 46.560 47.215 -0.655 RESID 77 (G): H 8.200 8.200 8.609 -0.409 RESID 78 (V): N 119.470 119.470 121.377 -1.907 RESID 78 (V): HA 4.170 4.170 3.894 0.276 RESID 78 (V): CA 64.650 64.650 65.668 -1.018 RESID 78 (V): H 8.140 8.140 8.737 -0.597 RESID 79 (T): N 112.100 112.100 116.756 -4.656 RESID 79 (T): CA 63.460 63.460 67.118 -3.658 RESID 79 (T): CB 68.650 68.650 68.573 0.077 RESID 79 (T): H 7.640 7.640 8.113 -0.473 RESID 80 (R): N 120.770 120.770 122.187 -1.417 RESID 80 (R): HA 4.160 4.160 4.234 -0.074 RESID 80 (R): CA 56.790 56.790 59.304 -2.514 RESID 80 (R): CB 29.430 29.430 30.064 -0.634 RESID 80 (R): H 7.680 7.680 8.342 -0.662 RESID 81 (V): N 118.370 118.370 120.017 -1.647 RESID 81 (V): HA 3.920 3.920 3.801 0.119 RESID 81 (V): CA 63.340 63.340 66.333 -2.993 RESID 81 (V): CB 31.260 31.260 31.780 -0.520 RESID 81 (V): H 7.730 7.730 8.270 -0.540 RESID 82 (E): N 120.620 120.620 119.463 1.157 RESID 82 (E): CA 56.320 56.320 59.228 -2.908 RESID 82 (E): CB 27.930 27.930 29.420 -1.490 RESID 82 (E): H 7.920 7.920 8.514 -0.594 RESID 83 (S): N 116.240 116.240 115.944 0.296 RESID 83 (S): CA 59.250 59.250 61.550 -2.300 RESID 83 (S): CB 63.160 63.160 62.985 0.175 RESID 83 (S): H 7.960 7.960 8.033 -0.073 RESID 84 (E): N 123.280 123.280 122.703 0.577 RESID 84 (E): HA 4.080 4.080 3.910 0.170 RESID 84 (E): CA 57.860 57.860 59.407 -1.547 RESID 84 (E): CB 28.190 28.190 29.615 -1.425 RESID 84 (E): H 8.470 8.470 8.195 0.275 RESID 85 (K): N 118.650 118.650 119.691 -1.041 RESID 85 (K): HA 4.100 4.100 4.060 0.040 RESID 85 (K): CA 57.780 57.780 59.444 -1.664 RESID 85 (K): CB 31.380 31.380 32.564 -1.184 RESID 85 (K): H 7.940 7.940 8.071 -0.131 RESID 86 (C): N 117.070 117.070 118.062 -0.992 RESID 86 (C): CA 60.910 60.910 62.502 -1.592 RESID 86 (C): CB 26.740 26.740 26.886 -0.146 RESID 86 (C): H 7.840 7.840 8.426 -0.586 RESID 87 (N): N 119.370 119.370 119.488 -0.118 RESID 87 (N): HA 4.130 4.130 4.457 -0.327 RESID 87 (N): CA 55.750 55.750 56.536 -0.786 RESID 87 (N): CB 38.050 38.050 37.739 0.311 RESID 87 (N): H 8.110 8.110 8.342 -0.232 RESID 88 (N): N 117.570 117.570 119.506 -1.936 RESID 88 (N): HA 4.280 4.280 4.609 -0.329 RESID 88 (N): CA 55.190 55.190 55.980 -0.790 RESID 88 (N): CB 37.400 37.400 38.410 -1.010 RESID 88 (N): H 8.280 8.280 8.118 0.162 RESID 89 (L): N 121.940 121.940 121.571 0.369 RESID 89 (L): HA 4.070 4.070 3.882 0.188 RESID 89 (L): CA 57.580 57.580 59.214 -1.634 RESID 89 (L): CB 40.490 40.490 41.876 -1.386 RESID 89 (L): H 7.790 7.790 8.138 -0.348 RESID 90 (W): N 119.220 119.220 120.384 -1.164 RESID 90 (W): CA 59.120 59.120 61.089 -1.969 RESID 90 (W): CB 28.800 28.800 29.570 -0.770 RESID 90 (W): H 7.850 7.850 8.476 -0.626 RESID 91 (L): N 117.870 117.870 120.187 -2.317 RESID 91 (L): CA 57.300 57.300 58.443 -1.143 RESID 91 (L): CB 40.610 40.610 41.908 -1.298 RESID 91 (L): H 7.920 7.920 8.386 -0.466 RESID 92 (F): N 121.280 121.280 116.477 4.803 RESID 92 (F): CA 60.390 60.390 61.282 -0.892 RESID 92 (F): CB 37.980 37.980 39.090 -1.111 RESID 92 (F): H 7.860 7.860 8.033 -0.173 RESID 93 (L): N 119.860 119.860 122.315 -2.455 RESID 93 (L): CA 56.860 56.860 58.199 -1.339 RESID 93 (L): CB 40.550 40.550 41.834 -1.284 RESID 93 (L): H 7.980 7.980 8.547 -0.567 RESID 94 (E): N 114.660 114.660 117.491 -2.831 RESID 94 (E): HA 3.810 3.810 4.109 -0.299 RESID 94 (E): CA 57.210 57.210 58.759 -1.549 RESID 94 (E): CB 28.470 28.470 29.055 -0.585 RESID 94 (E): H 7.890 7.890 8.480 -0.590 RESID 95 (T): N 108.260 108.260 112.895 -4.635 RESID 95 (T): CA 62.150 62.150 62.365 -0.215 RESID 95 (T): CB 70.810 70.810 69.219 1.591 RESID 95 (T): H 7.690 7.690 7.781 -0.091 RESID 96 (G): N 112.220 112.220 109.664 2.556 RESID 96 (G): CA 45.410 45.410 44.782 0.628 RESID 96 (G): H 8.240 8.240 7.943 0.297 RESID 97 (Q): N 117.950 117.950 119.277 -1.327 RESID 97 (Q): HA 4.200 4.200 4.516 -0.316 RESID 97 (Q): CA 54.430 54.430 55.724 -1.294 RESID 97 (Q): CB 29.910 29.910 30.499 -0.589 RESID 97 (Q): H 7.640 7.640 7.902 -0.262 RESID 98 (L): N 123.810 123.810 119.244 4.566 RESID 98 (L): HA 4.360 4.360 4.396 -0.036 RESID 98 (L): CA 52.650 52.650 54.557 -1.907 RESID 98 (L): CB 40.460 40.460 40.275 0.185 RESID 98 (L): H 8.270 8.270 8.500 -0.230 RESID 99 (P): CA 63.180 63.180 62.533 0.647 RESID 99 (P): CB 30.840 30.840 32.303 -1.463 RESID 100 (K): N 120.630 120.630 117.809 2.821 RESID 100 (K): CA 55.730 55.730 55.731 -0.001 RESID 100 (K): CB 32.280 32.280 33.890 -1.610 RESID 100 (K): H 8.090 8.090 8.396 -0.306 RESID 101 (D): N 120.920 120.920 121.905 -0.985 RESID 101 (D): HA 4.190 4.190 4.820 -0.630 RESID 101 (D): CA 54.000 54.000 53.485 0.515 RESID 101 (D): CB 40.330 40.330 41.882 -1.552 RESID 101 (D): H 8.190 8.190 8.405 -0.215 RESID 102 (R): N 122.210 122.210 119.261 2.949 RESID 102 (R): CA 55.590 55.590 56.669 -1.079 RESID 102 (R): CB 29.630 29.630 30.375 -0.746 RESID 102 (R): H 8.130 8.130 8.593 -0.463 RESID 103 (S): N 117.230 117.230 115.844 1.386 RESID 103 (S): HA 4.280 4.280 4.400 -0.120 RESID 103 (S): CA 58.470 58.470 58.844 -0.374 RESID 103 (S): CB 63.080 63.080 63.819 -0.738 RESID 103 (S): H 8.290 8.290 8.490 -0.200 RESID 104 (T): N 115.430 115.430 119.724 -4.294 RESID 104 (T): CA 61.570 61.570 63.431 -1.861 RESID 104 (T): CB 69.030 69.030 68.599 0.431 RESID 104 (T): H 8.020 8.020 8.253 -0.233 RESID 105 (D): N 122.780 122.780 123.436 -0.656 RESID 105 (D): CA 54.210 54.210 53.376 0.834 RESID 105 (D): CB 40.380 40.380 41.464 -1.084 RESID 105 (D): H 8.120 8.120 8.251 -0.131 RESID 106 (Q): N 120.960 120.960 122.012 -1.052 RESID 106 (Q): CA 55.420 55.420 56.577 -1.157 RESID 106 (Q): CB 28.310 28.310 29.573 -1.263 RESID 106 (Q): H 8.140 8.140 8.610 -0.470 RESID 107 (R): N 123.010 123.010 122.576 0.434 RESID 107 (R): HA 4.210 4.210 4.494 -0.284 RESID 107 (R): CA 55.560 55.560 55.703 -0.143 RESID 107 (R): CB 29.920 29.920 31.586 -1.666 RESID 107 (R): H 8.180 8.180 8.504 -0.324 N HA C CA CB H RESID 3 (N): -1.253 -1.099 ----- 0.070 -1.329 -0.173 RESID 4 (L): 5.985 -0.343 ----- 0.182 -1.909 -0.145 RESID 5 (G): -4.004 ----- ----- 0.785 ----- -0.711 RESID 6 (L): -2.821 -0.354 ----- 1.011 -1.517 0.145 RESID 7 (S): -1.078 -0.070 ----- -0.809 -0.981 -0.181 RESID 8 (R): -0.148 0.089 ----- -1.874 -0.712 -0.237 RESID 9 (V): -0.679 0.513 ----- -1.711 -0.489 -0.143 RESID 10 (D): -1.069 ----- ----- -3.284 -3.035 -0.045 RESID 11 (D): 0.978 ----- ----- -2.846 -2.964 -0.351 RESID 12 (A): -1.936 ----- ----- -0.785 6.267 0.058 RESID 13 (V): -0.807 0.527 ----- -1.375 -0.438 -0.161 RESID 14 (A): 0.372 0.052 ----- -0.575 -0.816 0.036 RESID 15 (A): 0.008 ----- ----- -0.662 -0.886 -0.162 RESID 16 (K): -1.588 -0.132 ----- -1.204 0.006 -0.017 RESID 17 (H): -1.226 -0.652 ----- 0.023 -2.361 0.977 RESID 18 (P): ----- ----- ----- 0.576 -1.141 ----- RESID 19 (G): -1.880 ----- ----- 0.649 ----- 0.270 RESID 20 (L): 0.409 0.025 ----- -0.858 ----- -0.092 RESID 21 (G): 0.891 ----- ----- -0.453 ----- -0.083 RESID 22 (E): -1.201 -0.044 ----- -1.340 -1.659 -0.178 RESID 23 (Y): 0.670 ----- ----- -0.988 -0.304 -0.457 RESID 24 (A): -0.113 0.255 ----- -0.929 ----- -0.481 RESID 25 (A): -0.889 ----- ----- -0.637 ----- -0.249 RESID 26 (C): -0.286 ----- ----- -2.563 -1.138 -0.505 RESID 27 (Q): -1.973 ----- ----- -3.666 ----- -0.145 RESID 28 (S): 1.399 -0.176 ----- -0.186 ----- -0.389 RESID 29 (H): -1.059 ----- ----- -1.255 -2.426 -0.015 RESID 30 (A): 0.515 ----- ----- -0.744 -0.861 0.002 RESID 31 (F): 0.301 ----- ----- -1.994 -0.803 -0.138 RESID 32 (M): -0.306 -0.110 ----- -0.525 -1.241 -0.255 RESID 33 (K): -0.921 -0.206 ----- -0.773 -1.210 -0.273 RESID 34 (G): 1.209 ----- ----- -0.739 ----- -0.252 RESID 35 (V): 1.003 0.415 ----- 1.640 -0.459 -0.051 RESID 36 (F): -2.085 ----- ----- 0.345 -0.308 -0.058 RESID 37 (T): 2.084 0.734 ----- -0.269 -0.448 0.354 RESID 38 (F): 4.542 0.124 ----- 0.052 1.683 0.018 RESID 39 (V): -2.271 0.514 ----- 0.105 -0.341 -0.101 RESID 40 (T): -6.443 0.021 ----- -2.037 0.858 -0.144 RESID 41 (G): 2.771 ----- ----- -0.009 ----- -0.225 RESID 42 (T): -2.108 ----- ----- 2.318 0.764 0.334 RESID 43 (G): -0.272 ----- ----- -0.402 ----- 0.518 RESID 44 (M): -0.832 0.009 ----- -0.943 -0.550 -0.103 RESID 45 (A): 0.517 ----- ----- -0.656 -0.357 0.071 RESID 46 (F): -1.328 -0.202 ----- -1.408 -0.711 0.201 RESID 47 (G): -0.452 ----- ----- -0.872 ----- -0.261 RESID 48 (L): -0.777 -0.021 ----- -0.321 -1.061 -0.151 RESID 49 (Q): -0.167 -0.037 ----- -0.233 -1.012 -0.011 RESID 50 (M): -1.973 0.002 ----- -1.877 -5.555 -0.482 RESID 51 (F): -1.158 ----- ----- -0.586 -0.357 -0.246 RESID 52 (I): 0.399 0.501 ----- -1.222 -1.115 -0.013 RESID 53 (Q): -2.105 ----- ----- -1.606 -0.417 -0.433 RESID 54 (R): -0.460 -0.229 ----- -1.371 -1.061 -0.310 RESID 55 (K): 1.209 -0.177 ----- -1.597 -1.416 0.110 RESID 56 (F): -0.329 ----- ----- -0.082 -1.137 0.265 RESID 57 (P): ----- ----- ----- -0.880 0.425 ----- RESID 58 (Y): -3.703 ----- ----- -0.069 0.970 -0.539 RESID 59 (P): ----- ----- ----- -1.737 1.395 ----- RESID 60 (L): 1.068 ----- ----- -0.385 -1.011 0.163 RESID 61 (Q): 2.003 ----- ----- -1.177 ----- -0.229 RESID 62 (W): -0.220 ----- ----- -0.404 0.232 -0.681 RESID 63 (S): -1.933 ----- ----- -0.651 ----- 0.940 RESID 64 (L): 0.425 ----- ----- -0.874 -0.510 -0.725 RESID 65 (L): -0.748 -0.210 ----- -0.812 -0.929 -0.783 RESID 66 (V): -2.593 0.092 ----- 1.255 -0.263 -0.374 RESID 67 (A): -2.136 -0.170 ----- -0.477 -0.845 -0.747 RESID 68 (V): 0.157 0.071 ----- -1.770 -1.169 -0.102 RESID 69 (V): 0.284 0.634 ----- -0.322 -0.897 -0.315 RESID 70 (A): 1.099 -0.234 ----- -0.623 -0.395 0.020 RESID 71 (G): -3.047 ----- ----- -0.568 ----- -0.178 RESID 72 (S): 0.370 ----- ----- -0.270 -0.171 -0.002 RESID 73 (V): -0.604 ----- ----- -0.178 -0.374 -0.182 RESID 74 (V): -0.579 ----- ----- -1.225 -0.376 -0.627 RESID 75 (S): -1.716 0.043 ----- -1.204 -0.609 -0.073 RESID 76 (Y): -0.638 ----- ----- -1.620 0.021 -0.563 RESID 77 (G): -0.102 ----- ----- -0.655 ----- -0.409 RESID 78 (V): -1.907 0.276 ----- -1.018 ----- -0.597 RESID 79 (T): -4.656 ----- ----- -3.658 0.077 -0.473 RESID 80 (R): -1.417 -0.074 ----- -2.514 -0.634 -0.662 RESID 81 (V): -1.647 0.119 ----- -2.993 -0.520 -0.540 RESID 82 (E): 1.157 ----- ----- -2.908 -1.490 -0.594 RESID 83 (S): 0.296 ----- ----- -2.300 0.175 -0.073 RESID 84 (E): 0.577 0.170 ----- -1.547 -1.425 0.275 RESID 85 (K): -1.041 0.040 ----- -1.664 -1.184 -0.131 RESID 86 (C): -0.992 ----- ----- -1.592 -0.146 -0.586 RESID 87 (N): -0.118 -0.327 ----- -0.786 0.311 -0.232 RESID 88 (N): -1.936 -0.329 ----- -0.790 -1.010 0.162 RESID 89 (L): 0.369 0.188 ----- -1.634 -1.386 -0.348 RESID 90 (W): -1.164 ----- ----- -1.969 -0.770 -0.626 RESID 91 (L): -2.317 ----- ----- -1.143 -1.298 -0.466 RESID 92 (F): 4.803 ----- ----- -0.892 -1.111 -0.173 RESID 93 (L): -2.455 ----- ----- -1.339 -1.284 -0.567 RESID 94 (E): -2.831 -0.299 ----- -1.549 -0.585 -0.590 RESID 95 (T): -4.635 ----- ----- -0.215 1.591 -0.091 RESID 96 (G): 2.556 ----- ----- 0.628 ----- 0.297 RESID 97 (Q): -1.327 -0.316 ----- -1.294 -0.589 -0.262 RESID 98 (L): 4.566 -0.036 ----- -1.907 0.185 -0.230 RESID 99 (P): ----- ----- ----- 0.647 -1.463 ----- RESID 100 (K): 2.821 ----- ----- -0.001 -1.610 -0.306 RESID 101 (D): -0.985 -0.630 ----- 0.515 -1.552 -0.215 RESID 102 (R): 2.949 ----- ----- -1.079 -0.746 -0.463 RESID 103 (S): 1.386 -0.120 ----- -0.374 -0.738 -0.200 RESID 104 (T): -4.294 ----- ----- -1.861 0.431 -0.233 RESID 105 (D): -0.656 ----- ----- 0.834 -1.084 -0.131 RESID 106 (Q): -1.052 ----- ----- -1.157 -1.263 -0.470 RESID 107 (R): 0.434 -0.284 ----- -0.143 -1.666 -0.324 DATA CS_STAT_INFO N RMS: 2.021 ppm Count: 102 Average Difference: 0.485 +/- 1.972 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 70 Average Difference: 0.001 +/- 0.300 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: 106 Average Difference: 0.864 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.422 ppm Count: 88 Average Difference: 0.703 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 102 Average Difference: 0.193 +/- 0.316 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 125.041 -3.451 RESID 2 (V): CA 61.600 61.600 62.512 -0.912 RESID 2 (V): CB 31.900 31.900 33.935 -2.035 RESID 2 (V): H 8.010 8.010 8.854 -0.844 RESID 3 (N): N 122.520 122.520 125.479 -2.959 RESID 3 (N): HA 4.020 4.020 4.525 -0.505 RESID 3 (N): CA 52.640 52.640 53.596 -0.956 RESID 3 (N): CB 38.330 38.330 38.734 -0.404 RESID 3 (N): H 8.360 8.360 8.633 -0.273 RESID 4 (L): N 123.830 123.830 120.562 3.268 RESID 4 (L): HA 4.220 4.220 4.422 -0.202 RESID 4 (L): CA 54.620 54.620 56.382 -1.762 RESID 4 (L): CB 41.680 41.680 42.023 -0.343 RESID 4 (L): H 8.220 8.220 8.074 0.146 RESID 5 (G): N 106.810 106.810 109.140 -2.330 RESID 5 (G): CA 45.800 45.800 47.294 -1.494 RESID 5 (G): H 8.030 8.030 8.366 -0.336 RESID 6 (L): N 120.820 120.820 121.147 -0.327 RESID 6 (L): HA 4.050 4.050 4.083 -0.033 RESID 6 (L): CA 55.990 55.990 57.810 -1.821 RESID 6 (L): CB 40.800 40.800 41.954 -1.154 RESID 6 (L): H 8.030 8.030 8.204 -0.174 RESID 7 (S): N 115.540 115.540 113.538 2.002 RESID 7 (S): HA 4.100 4.100 4.054 0.046 RESID 7 (S): CA 60.580 60.580 61.664 -1.085 RESID 7 (S): CB 62.060 62.060 62.804 -0.744 RESID 7 (S): H 8.360 8.360 8.328 0.032 RESID 8 (R): N 120.690 120.690 121.577 -0.887 RESID 8 (R): HA 4.160 4.160 4.040 0.120 RESID 8 (R): CA 57.350 57.350 59.360 -2.010 RESID 8 (R): CB 29.230 29.230 30.183 -0.953 RESID 8 (R): H 7.830 7.830 8.151 -0.321 RESID 9 (V): N 119.330 119.330 120.343 -1.013 RESID 9 (V): HA 4.170 4.170 3.668 0.502 RESID 9 (V): CA 64.720 64.720 66.496 -1.776 RESID 9 (V): CB 30.900 30.900 31.541 -0.641 RESID 9 (V): H 7.620 7.620 8.451 -0.831 RESID 10 (D): N 119.520 119.520 120.596 -1.076 RESID 10 (D): CA 54.960 54.960 57.655 -2.695 RESID 10 (D): CB 37.800 37.800 40.357 -2.557 RESID 10 (D): H 8.180 8.180 8.210 -0.030 RESID 11 (D): N 121.550 121.550 120.240 1.310 RESID 11 (D): CA 54.440 54.440 57.098 -2.658 RESID 11 (D): CB 37.840 37.840 40.866 -3.026 RESID 11 (D): H 7.950 7.950 8.205 -0.255 RESID 12 (A): N 120.220 120.220 123.066 -2.846 RESID 12 (A): CA 54.370 54.370 55.206 -0.836 RESID 12 (A): CB 24.730 24.730 18.511 6.220 RESID 12 (A): H 8.090 8.090 7.905 0.185 RESID 13 (V): N 116.910 116.910 118.024 -1.114 RESID 13 (V): HA 4.140 4.140 3.739 0.401 RESID 13 (V): CA 64.900 64.900 65.209 -0.309 RESID 13 (V): CB 31.000 31.000 31.824 -0.824 RESID 13 (V): H 7.980 7.980 8.314 -0.334 RESID 14 (A): N 122.200 122.200 122.558 -0.358 RESID 14 (A): HA 4.020 4.020 3.967 0.053 RESID 14 (A): CA 53.800 53.800 55.134 -1.334 RESID 14 (A): CB 17.790 17.790 18.308 -0.518 RESID 14 (A): H 8.030 8.030 7.948 0.082 RESID 15 (A): N 118.600 118.600 117.225 1.375 RESID 15 (A): CA 53.230 53.230 54.085 -0.855 RESID 15 (A): CB 18.010 18.010 18.575 -0.565 RESID 15 (A): H 7.530 7.530 7.941 -0.411 RESID 16 (K): N 115.820 115.820 118.097 -2.277 RESID 16 (K): HA 4.080 4.080 4.263 -0.183 RESID 16 (K): CA 55.670 55.670 57.677 -2.007 RESID 16 (K): CB 32.640 32.640 33.020 -0.380 RESID 16 (K): H 7.490 7.490 7.764 -0.274 RESID 17 (H): N 116.790 116.790 118.871 -2.081 RESID 17 (H): HA 4.100 4.100 4.815 -0.715 RESID 17 (H): CA 52.820 52.820 54.390 -1.570 RESID 17 (H): CB 28.400 28.400 30.329 -1.929 RESID 17 (H): H 8.130 8.130 7.969 0.161 RESID 18 (P): CA 63.800 63.800 63.570 0.230 RESID 18 (P): CB 30.800 30.800 31.818 -1.018 RESID 19 (G): N 110.260 110.260 112.251 -1.991 RESID 19 (G): CA 45.490 45.490 45.247 0.243 RESID 19 (G): H 8.730 8.730 8.348 0.382 RESID 20 (L): N 122.650 122.650 125.580 -2.930 RESID 20 (L): HA 4.090 4.090 4.210 -0.120 RESID 20 (L): CA 57.060 57.060 57.150 -0.090 RESID 20 (L): H 7.980 7.980 8.171 -0.191 RESID 21 (G): N 107.000 107.000 106.166 0.834 RESID 21 (G): CA 46.710 46.710 47.408 -0.698 RESID 21 (G): H 8.570 8.570 8.104 0.466 RESID 22 (E): N 121.610 121.610 121.951 -0.341 RESID 22 (E): HA 3.990 3.990 4.218 -0.228 RESID 22 (E): CA 58.280 58.280 59.726 -1.446 RESID 22 (E): CB 28.010 28.010 29.587 -1.577 RESID 22 (E): H 8.100 8.100 7.800 0.300 RESID 23 (Y): N 120.870 120.870 120.916 -0.046 RESID 23 (Y): CA 60.380 60.380 60.619 -0.239 RESID 23 (Y): CB 37.750 37.750 38.309 -0.559 RESID 23 (Y): H 7.910 7.910 7.670 0.240 RESID 24 (A): N 121.420 121.420 120.742 0.678 RESID 24 (A): HA 4.140 4.140 4.017 0.123 RESID 24 (A): CA 54.260 54.260 54.845 -0.585 RESID 24 (A): H 8.410 8.410 8.931 -0.521 RESID 25 (A): N 120.220 120.220 122.242 -2.022 RESID 25 (A): CA 54.370 54.370 55.261 -0.891 RESID 25 (A): H 8.090 8.090 8.127 -0.037 RESID 26 (C): N 116.760 116.760 118.173 -1.413 RESID 26 (C): CA 61.180 61.180 62.837 -1.657 RESID 26 (C): CB 26.390 26.390 26.746 -0.356 RESID 26 (C): H 7.950 7.950 8.282 -0.332 RESID 27 (Q): N 118.690 118.690 120.492 -1.802 RESID 27 (Q): CA 55.970 55.970 59.639 -3.668 RESID 27 (Q): H 8.060 8.060 8.359 -0.299 RESID 28 (S): N 115.490 115.490 114.619 0.871 RESID 28 (S): HA 3.990 3.990 4.150 -0.160 RESID 28 (S): CA 61.110 61.110 61.488 -0.378 RESID 28 (S): H 7.980 7.980 8.272 -0.292 RESID 29 (H): N 120.880 120.880 122.071 -1.191 RESID 29 (H): CA 58.190 58.190 59.855 -1.665 RESID 29 (H): CB 27.460 27.460 29.882 -2.422 RESID 29 (H): H 8.180 8.180 8.693 -0.513 RESID 30 (A): N 122.920 122.920 122.716 0.204 RESID 30 (A): CA 54.560 54.560 55.322 -0.761 RESID 30 (A): CB 17.490 17.490 18.431 -0.941 RESID 30 (A): H 8.040 8.040 8.147 -0.107 RESID 31 (F): N 119.340 119.340 117.956 1.384 RESID 31 (F): CA 60.370 60.370 61.704 -1.334 RESID 31 (F): CB 38.520 38.520 38.727 -0.207 RESID 31 (F): H 8.230 8.230 8.530 -0.300 RESID 32 (M): N 118.110 118.110 119.374 -1.264 RESID 32 (M): HA 4.050 4.050 4.038 0.012 RESID 32 (M): CA 58.280 58.280 59.360 -1.080 RESID 32 (M): CB 31.090 31.090 32.390 -1.300 RESID 32 (M): H 8.120 8.120 8.509 -0.389 RESID 33 (K): N 119.040 119.040 119.280 -0.240 RESID 33 (K): HA 3.930 3.930 3.907 0.023 RESID 33 (K): CA 59.040 59.040 59.783 -0.743 RESID 33 (K): CB 30.990 30.990 32.262 -1.272 RESID 33 (K): H 7.970 7.970 8.141 -0.171 RESID 34 (G): N 108.840 108.840 107.963 0.877 RESID 34 (G): CA 46.610 46.610 47.163 -0.554 RESID 34 (G): H 8.030 8.030 8.127 -0.097 RESID 35 (V): N 122.910 122.910 122.260 0.650 RESID 35 (V): HA 4.220 4.220 3.752 0.468 RESID 35 (V): CA 66.310 66.310 65.073 1.237 RESID 35 (V): CB 30.560 30.560 31.822 -1.262 RESID 35 (V): H 8.090 8.090 8.304 -0.214 RESID 36 (F): N 120.020 120.020 120.218 -0.198 RESID 36 (F): CA 61.350 61.350 62.154 -0.804 RESID 36 (F): CB 38.090 38.090 39.238 -1.148 RESID 36 (F): H 8.350 8.350 8.355 -0.005 RESID 37 (T): N 116.980 116.980 115.825 1.155 RESID 37 (T): HA 4.050 4.050 4.099 -0.049 RESID 37 (T): CA 66.000 66.000 67.035 -1.035 RESID 37 (T): CB 68.270 68.270 69.002 -0.732 RESID 37 (T): H 8.520 8.520 8.605 -0.085 RESID 38 (F): N 123.090 123.090 118.509 4.581 RESID 38 (F): HA 4.360 4.360 4.325 0.035 RESID 38 (F): CA 61.140 61.140 59.993 1.147 RESID 38 (F): CB 41.200 41.200 39.147 2.053 RESID 38 (F): H 8.010 8.010 8.166 -0.156 RESID 39 (V): N 117.280 117.280 120.090 -2.810 RESID 39 (V): HA 4.210 4.210 3.733 0.477 RESID 39 (V): CA 66.000 66.000 66.670 -0.670 RESID 39 (V): CB 30.860 30.860 31.386 -0.526 RESID 39 (V): H 8.530 8.530 8.573 -0.043 RESID 40 (T): N 109.470 109.470 113.005 -3.535 RESID 40 (T): HA 4.060 4.060 4.226 -0.166 RESID 40 (T): CA 63.390 63.390 62.758 0.632 RESID 40 (T): CB 68.650 68.650 67.951 0.699 RESID 40 (T): H 7.700 7.700 8.116 -0.416 RESID 41 (G): N 110.770 110.770 109.718 1.052 RESID 41 (G): CA 45.580 45.580 45.543 0.037 RESID 41 (G): H 7.700 7.700 7.511 0.189 RESID 42 (T): N 114.520 114.520 117.312 -2.792 RESID 42 (T): CA 63.300 63.300 61.374 1.926 RESID 42 (T): CB 69.490 69.490 68.942 0.548 RESID 42 (T): H 7.720 7.720 7.375 0.345 RESID 43 (G): N 109.540 109.540 110.648 -1.108 RESID 43 (G): CA 46.250 46.250 46.633 -0.383 RESID 43 (G): H 8.110 8.110 7.771 0.339 RESID 44 (M): N 120.240 120.240 120.942 -0.702 RESID 44 (M): HA 4.100 4.100 4.099 0.001 RESID 44 (M): CA 57.700 57.700 58.515 -0.815 RESID 44 (M): CB 32.030 32.030 32.557 -0.527 RESID 44 (M): H 7.730 7.730 7.866 -0.136 RESID 45 (A): N 121.560 121.560 121.940 -0.380 RESID 45 (A): CA 54.440 54.440 55.287 -0.847 RESID 45 (A): CB 17.400 17.400 17.430 -0.030 RESID 45 (A): H 7.950 7.950 7.788 0.162 RESID 46 (F): N 118.260 118.260 118.449 -0.189 RESID 46 (F): HA 3.930 3.930 4.195 -0.265 RESID 46 (F): CA 59.820 59.820 61.181 -1.361 RESID 46 (F): CB 38.260 38.260 38.542 -0.282 RESID 46 (F): H 7.860 7.860 7.579 0.281 RESID 47 (G): N 107.300 107.300 108.133 -0.833 RESID 47 (G): CA 46.560 46.560 47.229 -0.669 RESID 47 (G): H 8.200 8.200 8.511 -0.311 RESID 48 (L): N 121.920 121.920 122.907 -0.987 RESID 48 (L): HA 4.040 4.040 3.961 0.079 RESID 48 (L): CA 57.580 57.580 58.096 -0.516 RESID 48 (L): CB 40.790 40.790 41.955 -1.165 RESID 48 (L): H 8.180 8.180 8.381 -0.201 RESID 49 (Q): N 118.270 118.270 118.747 -0.477 RESID 49 (Q): HA 3.830 3.830 3.879 -0.049 RESID 49 (Q): CA 58.880 58.880 59.249 -0.369 RESID 49 (Q): CB 27.240 27.240 28.764 -1.524 RESID 49 (Q): H 8.080 8.080 8.095 -0.015 RESID 50 (M): N 117.630 117.630 119.812 -2.182 RESID 50 (M): HA 4.010 4.010 4.211 -0.201 RESID 50 (M): CA 57.730 57.730 58.244 -0.514 RESID 50 (M): CB 27.160 27.160 32.434 -5.274 RESID 50 (M): H 7.880 7.880 8.510 -0.630 RESID 51 (F): N 119.550 119.550 118.517 1.033 RESID 51 (F): CA 60.850 60.850 61.944 -1.094 RESID 51 (F): CB 38.720 38.720 38.735 -0.015 RESID 51 (F): H 7.890 7.890 8.195 -0.305 RESID 52 (I): N 117.950 117.950 117.087 0.863 RESID 52 (I): HA 4.050 4.050 3.816 0.234 RESID 52 (I): CA 63.560 63.560 64.813 -1.253 RESID 52 (I): CB 36.810 36.810 37.990 -1.180 RESID 52 (I): H 8.110 8.110 8.102 0.008 RESID 53 (Q): N 117.360 117.360 118.808 -1.448 RESID 53 (Q): CA 57.200 57.200 58.220 -1.020 RESID 53 (Q): CB 27.870 27.870 28.004 -0.134 RESID 53 (Q): H 7.930 7.930 8.189 -0.259 RESID 54 (R): N 116.840 116.840 118.843 -2.003 RESID 54 (R): HA 3.950 3.950 4.169 -0.219 RESID 54 (R): CA 56.480 56.480 58.059 -1.579 RESID 54 (R): CB 28.970 28.970 29.913 -0.943 RESID 54 (R): H 7.540 7.540 7.842 -0.302 RESID 55 (K): N 117.900 117.900 117.907 -0.007 RESID 55 (K): HA 4.080 4.080 4.270 -0.190 RESID 55 (K): CA 55.030 55.030 56.922 -1.892 RESID 55 (K): CB 32.010 32.010 33.256 -1.246 RESID 55 (K): H 7.660 7.660 7.450 0.210 RESID 56 (F): N 121.060 121.060 121.075 -0.015 RESID 56 (F): CA 55.190 55.190 54.674 0.516 RESID 56 (F): CB 38.970 38.970 38.666 0.304 RESID 56 (F): H 8.080 8.080 8.028 0.052 RESID 57 (P): CA 62.390 62.390 63.162 -0.772 RESID 57 (P): CB 30.580 30.580 29.894 0.686 RESID 58 (Y): N 120.240 120.240 124.042 -3.802 RESID 58 (Y): CA 55.770 55.770 55.364 0.406 RESID 58 (Y): CB 40.220 40.220 39.857 0.363 RESID 58 (Y): H 7.700 7.700 8.176 -0.476 RESID 59 (P): CA 62.130 62.130 63.870 -1.740 RESID 59 (P): CB 33.340 33.340 31.952 1.388 RESID 60 (L): N 122.210 122.210 120.556 1.654 RESID 60 (L): CA 54.250 54.250 54.541 -0.291 RESID 60 (L): CB 41.470 41.470 42.747 -1.277 RESID 60 (L): H 7.880 7.880 7.686 0.194 RESID 61 (Q): N 122.470 122.470 121.091 1.379 RESID 61 (Q): CA 54.170 54.170 55.029 -0.859 RESID 61 (Q): H 7.970 7.970 8.369 -0.399 RESID 62 (W): N 124.590 124.590 125.426 -0.836 RESID 62 (W): CA 59.830 59.830 59.756 0.074 RESID 62 (W): CB 28.800 28.800 28.675 0.125 RESID 62 (W): H 8.240 8.240 9.118 -0.878 RESID 63 (S): N 113.320 113.320 115.509 -2.189 RESID 63 (S): CA 61.100 61.100 60.413 0.687 RESID 63 (S): H 8.410 8.410 7.719 0.691 RESID 64 (L): N 123.230 123.230 122.459 0.771 RESID 64 (L): CA 56.880 56.880 57.150 -0.270 RESID 64 (L): CB 40.830 40.830 41.194 -0.364 RESID 64 (L): H 7.230 7.230 7.277 -0.047 RESID 65 (L): N 119.400 119.400 121.186 -1.786 RESID 65 (L): HA 3.890 3.890 4.074 -0.184 RESID 65 (L): CA 57.580 57.580 58.786 -1.206 RESID 65 (L): CB 40.710 40.710 42.082 -1.372 RESID 65 (L): H 7.510 7.510 8.709 -1.199 RESID 66 (V): N 116.950 116.950 118.823 -1.873 RESID 66 (V): HA 3.960 3.960 3.790 0.170 RESID 66 (V): CA 66.260 66.260 64.772 1.488 RESID 66 (V): CB 30.570 30.570 30.988 -0.418 RESID 66 (V): H 7.950 7.950 8.198 -0.248 RESID 67 (A): N 120.650 120.650 122.785 -2.135 RESID 67 (A): HA 4.000 4.000 4.093 -0.093 RESID 67 (A): CA 54.780 54.780 55.239 -0.459 RESID 67 (A): CB 17.440 17.440 18.327 -0.887 RESID 67 (A): H 7.450 7.450 7.948 -0.498 RESID 68 (V): N 118.440 118.440 119.292 -0.852 RESID 68 (V): HA 3.750 3.750 3.808 -0.058 RESID 68 (V): CA 65.250 65.250 66.370 -1.120 RESID 68 (V): CB 30.850 30.850 31.475 -0.625 RESID 68 (V): H 7.960 7.960 7.828 0.132 RESID 69 (V): N 120.800 120.800 120.896 -0.096 RESID 69 (V): HA 4.220 4.220 3.678 0.542 RESID 69 (V): CA 66.020 66.020 66.391 -0.371 RESID 69 (V): CB 30.850 30.850 31.144 -0.294 RESID 69 (V): H 8.080 8.080 8.469 -0.389 RESID 70 (A): N 121.740 121.740 120.350 1.390 RESID 70 (A): HA 3.920 3.920 4.061 -0.141 RESID 70 (A): CA 54.920 54.920 55.282 -0.362 RESID 70 (A): CB 17.620 17.620 18.184 -0.564 RESID 70 (A): H 8.660 8.660 8.520 0.140 RESID 71 (G): N 103.450 103.450 106.978 -3.528 RESID 71 (G): CA 46.300 46.300 46.923 -0.623 RESID 71 (G): H 8.010 8.010 8.054 -0.044 RESID 72 (S): N 118.160 118.160 117.773 0.387 RESID 72 (S): CA 61.260 61.260 62.277 -1.017 RESID 72 (S): CB 62.870 62.870 63.307 -0.437 RESID 72 (S): H 7.870 7.870 8.068 -0.198 RESID 73 (V): N 121.340 121.340 122.046 -0.706 RESID 73 (V): CA 65.750 65.750 66.797 -1.047 RESID 73 (V): CB 30.740 30.740 31.259 -0.518 RESID 73 (V): H 8.050 8.050 8.202 -0.152 RESID 74 (V): N 118.680 118.680 118.816 -0.136 RESID 74 (V): CA 65.770 65.770 65.951 -0.181 RESID 74 (V): CB 30.740 30.740 30.627 0.114 RESID 74 (V): H 7.880 7.880 8.452 -0.572 RESID 75 (S): N 114.750 114.750 116.405 -1.655 RESID 75 (S): HA 4.100 4.100 4.166 -0.066 RESID 75 (S): CA 60.870 60.870 61.646 -0.776 RESID 75 (S): CB 62.340 62.340 63.016 -0.676 RESID 75 (S): H 7.870 7.870 8.028 -0.158 RESID 76 (Y): N 121.110 121.110 122.215 -1.105 RESID 76 (Y): CA 60.050 60.050 61.800 -1.750 RESID 76 (Y): CB 37.980 37.980 38.597 -0.617 RESID 76 (Y): H 7.860 7.860 8.622 -0.762 RESID 77 (G): N 107.300 107.300 106.930 0.370 RESID 77 (G): CA 46.560 46.560 47.376 -0.816 RESID 77 (G): H 8.200 8.200 8.503 -0.303 RESID 78 (V): N 119.470 119.470 121.705 -2.235 RESID 78 (V): HA 4.170 4.170 3.616 0.554 RESID 78 (V): CA 64.650 64.650 66.549 -1.899 RESID 78 (V): H 8.140 8.140 8.721 -0.581 RESID 79 (T): N 112.100 112.100 117.094 -4.994 RESID 79 (T): CA 63.460 63.460 66.002 -2.542 RESID 79 (T): CB 68.650 68.650 68.405 0.245 RESID 79 (T): H 7.640 7.640 8.034 -0.394 RESID 80 (R): N 120.770 120.770 122.416 -1.646 RESID 80 (R): HA 4.160 4.160 4.151 0.009 RESID 80 (R): CA 56.790 56.790 59.868 -3.078 RESID 80 (R): CB 29.430 29.430 30.277 -0.847 RESID 80 (R): H 7.680 7.680 8.057 -0.377 RESID 81 (V): N 118.370 118.370 119.570 -1.200 RESID 81 (V): HA 3.920 3.920 3.885 0.035 RESID 81 (V): CA 63.340 63.340 64.858 -1.518 RESID 81 (V): CB 31.260 31.260 31.862 -0.602 RESID 81 (V): H 7.730 7.730 8.292 -0.562 RESID 82 (E): N 120.620 120.620 119.885 0.735 RESID 82 (E): CA 56.320 56.320 59.806 -3.486 RESID 82 (E): CB 27.930 27.930 29.372 -1.442 RESID 82 (E): H 7.920 7.920 8.336 -0.416 RESID 83 (S): N 116.240 116.240 115.941 0.299 RESID 83 (S): CA 59.250 59.250 61.375 -2.125 RESID 83 (S): CB 63.160 63.160 62.978 0.182 RESID 83 (S): H 7.960 7.960 8.171 -0.211 RESID 84 (E): N 123.280 123.280 121.615 1.665 RESID 84 (E): HA 4.080 4.080 4.015 0.065 RESID 84 (E): CA 57.860 57.860 59.882 -2.022 RESID 84 (E): CB 28.190 28.190 29.687 -1.497 RESID 84 (E): H 8.470 8.470 8.072 0.398 RESID 85 (K): N 118.650 118.650 119.131 -0.481 RESID 85 (K): HA 4.100 4.100 3.978 0.122 RESID 85 (K): CA 57.780 57.780 59.400 -1.620 RESID 85 (K): CB 31.380 31.380 32.209 -0.829 RESID 85 (K): H 7.940 7.940 8.099 -0.159 RESID 86 (C): N 117.070 117.070 118.053 -0.983 RESID 86 (C): CA 60.910 60.910 64.038 -3.128 RESID 86 (C): CB 26.740 26.740 26.928 -0.188 RESID 86 (C): H 7.840 7.840 8.066 -0.226 RESID 87 (N): N 119.370 119.370 118.450 0.920 RESID 87 (N): HA 4.130 4.130 4.448 -0.318 RESID 87 (N): CA 55.750 55.750 56.872 -1.122 RESID 87 (N): CB 38.050 38.050 38.610 -0.560 RESID 87 (N): H 8.110 8.110 8.509 -0.399 RESID 88 (N): N 117.570 117.570 118.801 -1.231 RESID 88 (N): HA 4.280 4.280 4.518 -0.238 RESID 88 (N): CA 55.190 55.190 55.794 -0.604 RESID 88 (N): CB 37.400 37.400 38.347 -0.947 RESID 88 (N): H 8.280 8.280 8.233 0.047 RESID 89 (L): N 121.940 121.940 121.533 0.407 RESID 89 (L): HA 4.070 4.070 3.944 0.126 RESID 89 (L): CA 57.580 57.580 58.886 -1.306 RESID 89 (L): CB 40.490 40.490 41.884 -1.394 RESID 89 (L): H 7.790 7.790 8.100 -0.310 RESID 90 (W): N 119.220 119.220 120.871 -1.651 RESID 90 (W): CA 59.120 59.120 61.541 -2.421 RESID 90 (W): CB 28.800 28.800 29.153 -0.353 RESID 90 (W): H 7.850 7.850 8.391 -0.541 RESID 91 (L): N 117.870 117.870 120.929 -3.059 RESID 91 (L): CA 57.300 57.300 58.328 -1.028 RESID 91 (L): CB 40.610 40.610 41.861 -1.251 RESID 91 (L): H 7.920 7.920 8.232 -0.312 RESID 92 (F): N 121.280 121.280 118.450 2.830 RESID 92 (F): CA 60.390 60.390 61.413 -1.023 RESID 92 (F): CB 37.980 37.980 38.585 -0.605 RESID 92 (F): H 7.860 7.860 8.277 -0.417 RESID 93 (L): N 119.860 119.860 121.116 -1.256 RESID 93 (L): CA 56.860 56.860 57.759 -0.899 RESID 93 (L): CB 40.550 40.550 42.063 -1.513 RESID 93 (L): H 7.980 7.980 8.815 -0.835 RESID 94 (E): N 114.660 114.660 118.422 -3.762 RESID 94 (E): HA 3.810 3.810 4.037 -0.227 RESID 94 (E): CA 57.210 57.210 58.613 -1.403 RESID 94 (E): CB 28.470 28.470 29.421 -0.951 RESID 94 (E): H 7.890 7.890 8.093 -0.203 RESID 95 (T): N 108.260 108.260 113.083 -4.823 RESID 95 (T): CA 62.150 62.150 62.376 -0.226 RESID 95 (T): CB 70.810 70.810 69.117 1.693 RESID 95 (T): H 7.690 7.690 7.506 0.184 RESID 96 (G): N 112.220 112.220 109.008 3.212 RESID 96 (G): CA 45.410 45.410 44.974 0.436 RESID 96 (G): H 8.240 8.240 7.507 0.733 RESID 97 (Q): N 117.950 117.950 120.585 -2.635 RESID 97 (Q): HA 4.200 4.200 4.533 -0.333 RESID 97 (Q): CA 54.430 54.430 54.269 0.161 RESID 97 (Q): CB 29.910 29.910 29.442 0.468 RESID 97 (Q): H 7.640 7.640 8.024 -0.384 RESID 98 (L): N 123.810 123.810 123.552 0.258 RESID 98 (L): HA 4.360 4.360 4.541 -0.181 RESID 98 (L): CA 52.650 52.650 53.689 -1.039 RESID 98 (L): CB 40.460 40.460 40.822 -0.362 RESID 98 (L): H 8.270 8.270 8.367 -0.097 RESID 99 (P): CA 63.180 63.180 62.570 0.610 RESID 99 (P): CB 30.840 30.840 32.615 -1.775 RESID 100 (K): N 120.630 120.630 119.762 0.868 RESID 100 (K): CA 55.730 55.730 56.186 -0.456 RESID 100 (K): CB 32.280 32.280 33.156 -0.876 RESID 100 (K): H 8.090 8.090 8.562 -0.472 RESID 101 (D): N 120.920 120.920 121.052 -0.132 RESID 101 (D): HA 4.190 4.190 5.131 -0.941 RESID 101 (D): CA 54.000 54.000 53.616 0.384 RESID 101 (D): CB 40.330 40.330 43.178 -2.848 RESID 101 (D): H 8.190 8.190 8.353 -0.163 RESID 102 (R): N 122.210 122.210 120.525 1.685 RESID 102 (R): CA 55.590 55.590 55.602 -0.012 RESID 102 (R): CB 29.630 29.630 32.016 -2.385 RESID 102 (R): H 8.130 8.130 8.292 -0.162 RESID 103 (S): N 117.230 117.230 115.780 1.450 RESID 103 (S): HA 4.280 4.280 4.303 -0.023 RESID 103 (S): CA 58.470 58.470 58.390 0.080 RESID 103 (S): CB 63.080 63.080 63.653 -0.573 RESID 103 (S): H 8.290 8.290 8.472 -0.182 RESID 104 (T): N 115.430 115.430 120.691 -5.261 RESID 104 (T): CA 61.570 61.570 62.219 -0.649 RESID 104 (T): CB 69.030 69.030 68.980 0.050 RESID 104 (T): H 8.020 8.020 8.428 -0.408 RESID 105 (D): N 122.780 122.780 126.228 -3.448 RESID 105 (D): CA 54.210 54.210 53.775 0.435 RESID 105 (D): CB 40.380 40.380 42.452 -2.072 RESID 105 (D): H 8.120 8.120 8.610 -0.490 RESID 106 (Q): N 120.960 120.960 120.316 0.644 RESID 106 (Q): CA 55.420 55.420 55.457 -0.037 RESID 106 (Q): CB 28.310 28.310 30.436 -2.126 RESID 106 (Q): H 8.140 8.140 8.510 -0.370 RESID 107 (R): N 123.010 123.010 122.414 0.596 RESID 107 (R): HA 4.210 4.210 4.461 -0.251 RESID 107 (R): CA 55.560 55.560 56.183 -0.623 RESID 107 (R): CB 29.920 29.920 31.103 -1.183 RESID 107 (R): H 8.180 8.180 8.735 -0.555 N HA C CA CB H RESID 3 (N): -2.959 -0.505 ----- -0.956 -0.404 -0.273 RESID 4 (L): 3.268 -0.202 ----- -1.762 -0.343 0.146 RESID 5 (G): -2.330 ----- ----- -1.494 ----- -0.336 RESID 6 (L): -0.327 -0.033 ----- -1.821 -1.154 -0.174 RESID 7 (S): 2.002 0.046 ----- -1.085 -0.744 0.032 RESID 8 (R): -0.887 0.120 ----- -2.010 -0.953 -0.321 RESID 9 (V): -1.013 0.502 ----- -1.776 -0.641 -0.831 RESID 10 (D): -1.076 ----- ----- -2.695 -2.557 -0.030 RESID 11 (D): 1.310 ----- ----- -2.658 -3.026 -0.255 RESID 12 (A): -2.846 ----- ----- -0.836 6.220 0.185 RESID 13 (V): -1.114 0.401 ----- -0.309 -0.824 -0.334 RESID 14 (A): -0.358 0.053 ----- -1.334 -0.518 0.082 RESID 15 (A): 1.375 ----- ----- -0.855 -0.565 -0.411 RESID 16 (K): -2.277 -0.183 ----- -2.007 -0.380 -0.274 RESID 17 (H): -2.081 -0.715 ----- -1.570 -1.929 0.161 RESID 18 (P): ----- ----- ----- 0.230 -1.018 ----- RESID 19 (G): -1.991 ----- ----- 0.243 ----- 0.382 RESID 20 (L): -2.930 -0.120 ----- -0.090 ----- -0.191 RESID 21 (G): 0.834 ----- ----- -0.698 ----- 0.466 RESID 22 (E): -0.341 -0.228 ----- -1.446 -1.577 0.300 RESID 23 (Y): -0.046 ----- ----- -0.239 -0.559 0.240 RESID 24 (A): 0.678 0.123 ----- -0.585 ----- -0.521 RESID 25 (A): -2.022 ----- ----- -0.891 ----- -0.037 RESID 26 (C): -1.413 ----- ----- -1.657 -0.356 -0.332 RESID 27 (Q): -1.802 ----- ----- -3.668 ----- -0.299 RESID 28 (S): 0.871 -0.160 ----- -0.378 ----- -0.292 RESID 29 (H): -1.191 ----- ----- -1.665 -2.422 -0.513 RESID 30 (A): 0.204 ----- ----- -0.761 -0.941 -0.107 RESID 31 (F): 1.384 ----- ----- -1.334 -0.207 -0.300 RESID 32 (M): -1.264 0.012 ----- -1.080 -1.300 -0.389 RESID 33 (K): -0.240 0.023 ----- -0.743 -1.272 -0.171 RESID 34 (G): 0.877 ----- ----- -0.554 ----- -0.097 RESID 35 (V): 0.650 0.468 ----- 1.237 -1.262 -0.214 RESID 36 (F): -0.198 ----- ----- -0.804 -1.148 -0.005 RESID 37 (T): 1.155 -0.049 ----- -1.035 -0.732 -0.085 RESID 38 (F): 4.581 0.035 ----- 1.147 2.053 -0.156 RESID 39 (V): -2.810 0.477 ----- -0.670 -0.526 -0.043 RESID 40 (T): -3.535 -0.166 ----- 0.632 0.699 -0.416 RESID 41 (G): 1.052 ----- ----- 0.037 ----- 0.189 RESID 42 (T): -2.792 ----- ----- 1.926 0.548 0.345 RESID 43 (G): -1.108 ----- ----- -0.383 ----- 0.339 RESID 44 (M): -0.702 0.001 ----- -0.815 -0.527 -0.136 RESID 45 (A): -0.380 ----- ----- -0.847 -0.030 0.162 RESID 46 (F): -0.189 -0.265 ----- -1.361 -0.282 0.281 RESID 47 (G): -0.833 ----- ----- -0.669 ----- -0.311 RESID 48 (L): -0.987 0.079 ----- -0.516 -1.165 -0.201 RESID 49 (Q): -0.477 -0.049 ----- -0.369 -1.524 -0.015 RESID 50 (M): -2.182 -0.201 ----- -0.514 -5.274 -0.630 RESID 51 (F): 1.033 ----- ----- -1.094 -0.015 -0.305 RESID 52 (I): 0.863 0.234 ----- -1.253 -1.180 0.008 RESID 53 (Q): -1.448 ----- ----- -1.020 -0.134 -0.259 RESID 54 (R): -2.003 -0.219 ----- -1.579 -0.943 -0.302 RESID 55 (K): -0.007 -0.190 ----- -1.892 -1.246 0.210 RESID 56 (F): -0.015 ----- ----- 0.516 0.304 0.052 RESID 57 (P): ----- ----- ----- -0.772 0.686 ----- RESID 58 (Y): -3.802 ----- ----- 0.406 0.363 -0.476 RESID 59 (P): ----- ----- ----- -1.740 1.388 ----- RESID 60 (L): 1.654 ----- ----- -0.291 -1.277 0.194 RESID 61 (Q): 1.379 ----- ----- -0.859 ----- -0.399 RESID 62 (W): -0.836 ----- ----- 0.074 0.125 -0.878 RESID 63 (S): -2.189 ----- ----- 0.687 ----- 0.691 RESID 64 (L): 0.771 ----- ----- -0.270 -0.364 -0.047 RESID 65 (L): -1.786 -0.184 ----- -1.206 -1.372 -1.199 RESID 66 (V): -1.873 0.170 ----- 1.488 -0.418 -0.248 RESID 67 (A): -2.135 -0.093 ----- -0.459 -0.887 -0.498 RESID 68 (V): -0.852 -0.058 ----- -1.120 -0.625 0.132 RESID 69 (V): -0.096 0.542 ----- -0.371 -0.294 -0.389 RESID 70 (A): 1.390 -0.141 ----- -0.362 -0.564 0.140 RESID 71 (G): -3.528 ----- ----- -0.623 ----- -0.044 RESID 72 (S): 0.387 ----- ----- -1.017 -0.437 -0.198 RESID 73 (V): -0.706 ----- ----- -1.047 -0.518 -0.152 RESID 74 (V): -0.136 ----- ----- -0.181 0.114 -0.572 RESID 75 (S): -1.655 -0.066 ----- -0.776 -0.676 -0.158 RESID 76 (Y): -1.105 ----- ----- -1.750 -0.617 -0.762 RESID 77 (G): 0.370 ----- ----- -0.816 ----- -0.303 RESID 78 (V): -2.235 0.554 ----- -1.899 ----- -0.581 RESID 79 (T): -4.994 ----- ----- -2.542 0.245 -0.394 RESID 80 (R): -1.646 0.009 ----- -3.078 -0.847 -0.377 RESID 81 (V): -1.200 0.035 ----- -1.518 -0.602 -0.562 RESID 82 (E): 0.735 ----- ----- -3.486 -1.442 -0.416 RESID 83 (S): 0.299 ----- ----- -2.125 0.182 -0.211 RESID 84 (E): 1.665 0.065 ----- -2.022 -1.497 0.398 RESID 85 (K): -0.481 0.122 ----- -1.620 -0.829 -0.159 RESID 86 (C): -0.983 ----- ----- -3.128 -0.188 -0.226 RESID 87 (N): 0.920 -0.318 ----- -1.122 -0.560 -0.399 RESID 88 (N): -1.231 -0.238 ----- -0.604 -0.947 0.047 RESID 89 (L): 0.407 0.126 ----- -1.306 -1.394 -0.310 RESID 90 (W): -1.651 ----- ----- -2.421 -0.353 -0.541 RESID 91 (L): -3.059 ----- ----- -1.028 -1.251 -0.312 RESID 92 (F): 2.830 ----- ----- -1.023 -0.605 -0.417 RESID 93 (L): -1.256 ----- ----- -0.899 -1.513 -0.835 RESID 94 (E): -3.762 -0.227 ----- -1.403 -0.951 -0.203 RESID 95 (T): -4.823 ----- ----- -0.226 1.693 0.184 RESID 96 (G): 3.212 ----- ----- 0.436 ----- 0.733 RESID 97 (Q): -2.635 -0.333 ----- 0.161 0.468 -0.384 RESID 98 (L): 0.258 -0.181 ----- -1.039 -0.362 -0.097 RESID 99 (P): ----- ----- ----- 0.610 -1.775 ----- RESID 100 (K): 0.868 ----- ----- -0.456 -0.876 -0.472 RESID 101 (D): -0.132 -0.941 ----- 0.384 -2.848 -0.163 RESID 102 (R): 1.685 ----- ----- -0.012 -2.385 -0.162 RESID 103 (S): 1.450 -0.023 ----- 0.080 -0.573 -0.182 RESID 104 (T): -5.261 ----- ----- -0.649 0.050 -0.408 RESID 105 (D): -3.448 ----- ----- 0.435 -2.072 -0.490 RESID 106 (Q): 0.644 ----- ----- -0.037 -2.126 -0.370 RESID 107 (R): 0.596 -0.251 ----- -0.623 -1.183 -0.555 DATA CS_STAT_INFO N RMS: 1.942 ppm Count: 102 Average Difference: 0.681 +/- 1.828 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 70 Average Difference: 0.012 +/- 0.260 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: 1.316 ppm Count: 106 Average Difference: 0.867 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 88 Average Difference: 0.702 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 102 Average Difference: 0.195 +/- 0.331 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 124.300 -2.710 RESID 2 (V): CA 61.600 61.600 62.247 -0.647 RESID 2 (V): CB 31.900 31.900 33.010 -1.110 RESID 2 (V): H 8.010 8.010 8.340 -0.330 RESID 3 (N): N 122.520 122.520 124.300 -1.780 RESID 3 (N): HA 4.020 4.020 4.590 -0.570 RESID 3 (N): CA 52.640 52.640 55.057 -2.417 RESID 3 (N): CB 38.330 38.330 38.936 -0.606 RESID 3 (N): H 8.360 8.360 8.697 -0.337 RESID 4 (L): N 123.830 123.830 117.704 6.126 RESID 4 (L): HA 4.220 4.220 4.513 -0.293 RESID 4 (L): CA 54.620 54.620 55.339 -0.719 RESID 4 (L): CB 41.680 41.680 43.099 -1.419 RESID 4 (L): H 8.220 8.220 7.762 0.458 RESID 5 (G): N 106.810 106.810 106.534 0.276 RESID 5 (G): CA 45.800 45.800 45.799 0.001 RESID 5 (G): H 8.030 8.030 8.116 -0.086 RESID 6 (L): N 120.820 120.820 119.511 1.309 RESID 6 (L): HA 4.050 4.050 4.297 -0.247 RESID 6 (L): CA 55.990 55.990 57.828 -1.839 RESID 6 (L): CB 40.800 40.800 41.876 -1.076 RESID 6 (L): H 8.030 8.030 8.058 -0.028 RESID 7 (S): N 115.540 115.540 115.845 -0.305 RESID 7 (S): HA 4.100 4.100 4.179 -0.079 RESID 7 (S): CA 60.580 60.580 61.894 -1.313 RESID 7 (S): CB 62.060 62.060 62.492 -0.432 RESID 7 (S): H 8.360 8.360 8.451 -0.091 RESID 8 (R): N 120.690 120.690 121.532 -0.842 RESID 8 (R): HA 4.160 4.160 4.095 0.065 RESID 8 (R): CA 57.350 57.350 58.972 -1.622 RESID 8 (R): CB 29.230 29.230 29.929 -0.699 RESID 8 (R): H 7.830 7.830 8.254 -0.424 RESID 9 (V): N 119.330 119.330 120.093 -0.763 RESID 9 (V): HA 4.170 4.170 3.593 0.577 RESID 9 (V): CA 64.720 64.720 67.454 -2.734 RESID 9 (V): CB 30.900 30.900 31.604 -0.704 RESID 9 (V): H 7.620 7.620 8.466 -0.846 RESID 10 (D): N 119.520 119.520 119.500 0.020 RESID 10 (D): CA 54.960 54.960 57.434 -2.474 RESID 10 (D): CB 37.800 37.800 40.400 -2.600 RESID 10 (D): H 8.180 8.180 7.970 0.210 RESID 11 (D): N 121.550 121.550 120.157 1.393 RESID 11 (D): CA 54.440 54.440 57.459 -3.019 RESID 11 (D): CB 37.840 37.840 41.139 -3.299 RESID 11 (D): H 7.950 7.950 8.230 -0.280 RESID 12 (A): N 120.220 120.220 122.679 -2.459 RESID 12 (A): CA 54.370 54.370 55.225 -0.855 RESID 12 (A): CB 24.730 24.730 18.450 6.280 RESID 12 (A): H 8.090 8.090 8.184 -0.094 RESID 13 (V): N 116.910 116.910 119.143 -2.233 RESID 13 (V): HA 4.140 4.140 3.538 0.602 RESID 13 (V): CA 64.900 64.900 67.200 -2.300 RESID 13 (V): CB 31.000 31.000 31.523 -0.523 RESID 13 (V): H 7.980 7.980 8.056 -0.076 RESID 14 (A): N 122.200 122.200 122.007 0.193 RESID 14 (A): HA 4.020 4.020 4.263 -0.243 RESID 14 (A): CA 53.800 53.800 54.786 -0.986 RESID 14 (A): CB 17.790 17.790 18.578 -0.788 RESID 14 (A): H 8.030 8.030 8.195 -0.165 RESID 15 (A): N 118.600 118.600 119.391 -0.791 RESID 15 (A): CA 53.230 53.230 54.208 -0.978 RESID 15 (A): CB 18.010 18.010 18.691 -0.681 RESID 15 (A): H 7.530 7.530 7.904 -0.374 RESID 16 (K): N 115.820 115.820 116.460 -0.640 RESID 16 (K): HA 4.080 4.080 4.139 -0.059 RESID 16 (K): CA 55.670 55.670 57.529 -1.859 RESID 16 (K): CB 32.640 32.640 33.708 -1.068 RESID 16 (K): H 7.490 7.490 7.719 -0.229 RESID 17 (H): N 116.790 116.790 116.845 -0.055 RESID 17 (H): HA 4.100 4.100 4.949 -0.849 RESID 17 (H): CA 52.820 52.820 53.261 -0.441 RESID 17 (H): CB 28.400 28.400 30.780 -2.380 RESID 17 (H): H 8.130 8.130 8.424 -0.294 RESID 18 (P): CA 63.800 63.800 63.670 0.130 RESID 18 (P): CB 30.800 30.800 32.339 -1.539 RESID 19 (G): N 110.260 110.260 106.083 4.177 RESID 19 (G): CA 45.490 45.490 45.417 0.073 RESID 19 (G): H 8.730 8.730 8.256 0.474 RESID 20 (L): N 122.650 122.650 125.455 -2.805 RESID 20 (L): HA 4.090 4.090 4.211 -0.121 RESID 20 (L): CA 57.060 57.060 57.502 -0.441 RESID 20 (L): H 7.980 7.980 8.211 -0.231 RESID 21 (G): N 107.000 107.000 106.974 0.026 RESID 21 (G): CA 46.710 46.710 47.278 -0.568 RESID 21 (G): H 8.570 8.570 8.605 -0.035 RESID 22 (E): N 121.610 121.610 122.033 -0.423 RESID 22 (E): HA 3.990 3.990 3.872 0.118 RESID 22 (E): CA 58.280 58.280 59.243 -0.963 RESID 22 (E): CB 28.010 28.010 29.052 -1.042 RESID 22 (E): H 8.100 8.100 8.146 -0.046 RESID 23 (Y): N 120.870 120.870 121.352 -0.482 RESID 23 (Y): CA 60.380 60.380 61.364 -0.984 RESID 23 (Y): CB 37.750 37.750 38.350 -0.600 RESID 23 (Y): H 7.910 7.910 7.862 0.048 RESID 24 (A): N 121.420 121.420 121.554 -0.134 RESID 24 (A): HA 4.140 4.140 3.949 0.191 RESID 24 (A): CA 54.260 54.260 55.157 -0.897 RESID 24 (A): H 8.410 8.410 8.801 -0.391 RESID 25 (A): N 120.220 120.220 121.711 -1.491 RESID 25 (A): CA 54.370 54.370 55.266 -0.896 RESID 25 (A): H 8.090 8.090 8.509 -0.419 RESID 26 (C): N 116.760 116.760 117.038 -0.278 RESID 26 (C): CA 61.180 61.180 62.613 -1.433 RESID 26 (C): CB 26.390 26.390 26.529 -0.139 RESID 26 (C): H 7.950 7.950 8.442 -0.492 RESID 27 (Q): N 118.690 118.690 120.492 -1.802 RESID 27 (Q): CA 55.970 55.970 59.026 -3.056 RESID 27 (Q): H 8.060 8.060 7.912 0.148 RESID 28 (S): N 115.490 115.490 115.607 -0.117 RESID 28 (S): HA 3.990 3.990 4.183 -0.193 RESID 28 (S): CA 61.110 61.110 61.702 -0.592 RESID 28 (S): H 7.980 7.980 8.457 -0.477 RESID 29 (H): N 120.880 120.880 120.646 0.234 RESID 29 (H): CA 58.190 58.190 59.057 -0.867 RESID 29 (H): CB 27.460 27.460 30.048 -2.588 RESID 29 (H): H 8.180 8.180 8.595 -0.415 RESID 30 (A): N 122.920 122.920 122.194 0.726 RESID 30 (A): CA 54.560 54.560 55.209 -0.649 RESID 30 (A): CB 17.490 17.490 18.024 -0.534 RESID 30 (A): H 8.040 8.040 7.978 0.062 RESID 31 (F): N 119.340 119.340 119.713 -0.373 RESID 31 (F): CA 60.370 60.370 61.883 -1.513 RESID 31 (F): CB 38.520 38.520 39.228 -0.708 RESID 31 (F): H 8.230 8.230 8.504 -0.274 RESID 32 (M): N 118.110 118.110 119.745 -1.635 RESID 32 (M): HA 4.050 4.050 3.942 0.108 RESID 32 (M): CA 58.280 58.280 59.327 -1.047 RESID 32 (M): CB 31.090 31.090 32.295 -1.206 RESID 32 (M): H 8.120 8.120 8.762 -0.642 RESID 33 (K): N 119.040 119.040 119.257 -0.217 RESID 33 (K): HA 3.930 3.930 3.883 0.047 RESID 33 (K): CA 59.040 59.040 59.846 -0.806 RESID 33 (K): CB 30.990 30.990 32.195 -1.205 RESID 33 (K): H 7.970 7.970 8.507 -0.537 RESID 34 (G): N 108.840 108.840 107.238 1.602 RESID 34 (G): CA 46.610 46.610 47.350 -0.740 RESID 34 (G): H 8.030 8.030 8.195 -0.165 RESID 35 (V): N 122.910 122.910 122.148 0.762 RESID 35 (V): HA 4.220 4.220 3.598 0.622 RESID 35 (V): CA 66.310 66.310 65.298 1.012 RESID 35 (V): CB 30.560 30.560 31.204 -0.644 RESID 35 (V): H 8.090 8.090 7.945 0.145 RESID 36 (F): N 120.020 120.020 121.249 -1.229 RESID 36 (F): CA 61.350 61.350 62.072 -0.722 RESID 36 (F): CB 38.090 38.090 39.109 -1.019 RESID 36 (F): H 8.350 8.350 8.632 -0.282 RESID 37 (T): N 116.980 116.980 114.400 2.580 RESID 37 (T): HA 4.050 4.050 3.985 0.065 RESID 37 (T): CA 66.000 66.000 65.964 0.036 RESID 37 (T): CB 68.270 68.270 68.923 -0.653 RESID 37 (T): H 8.520 8.520 8.227 0.293 RESID 38 (F): N 123.090 123.090 118.308 4.782 RESID 38 (F): HA 4.360 4.360 4.312 0.048 RESID 38 (F): CA 61.140 61.140 61.349 -0.209 RESID 38 (F): CB 41.200 41.200 39.397 1.803 RESID 38 (F): H 8.010 8.010 8.060 -0.050 RESID 39 (V): N 117.280 117.280 119.323 -2.043 RESID 39 (V): HA 4.210 4.210 3.700 0.510 RESID 39 (V): CA 66.000 66.000 65.375 0.625 RESID 39 (V): CB 30.860 30.860 31.679 -0.819 RESID 39 (V): H 8.530 8.530 8.631 -0.101 RESID 40 (T): N 109.470 109.470 115.348 -5.878 RESID 40 (T): HA 4.060 4.060 4.136 -0.076 RESID 40 (T): CA 63.390 63.390 63.965 -0.575 RESID 40 (T): CB 68.650 68.650 68.063 0.587 RESID 40 (T): H 7.700 7.700 7.749 -0.049 RESID 41 (G): N 110.770 110.770 109.191 1.579 RESID 41 (G): CA 45.580 45.580 45.108 0.471 RESID 41 (G): H 7.700 7.700 7.566 0.134 RESID 42 (T): N 114.520 114.520 116.418 -1.898 RESID 42 (T): CA 63.300 63.300 61.287 2.013 RESID 42 (T): CB 69.490 69.490 69.216 0.274 RESID 42 (T): H 7.720 7.720 7.322 0.398 RESID 43 (G): N 109.540 109.540 110.380 -0.840 RESID 43 (G): CA 46.250 46.250 46.581 -0.331 RESID 43 (G): H 8.110 8.110 8.003 0.107 RESID 44 (M): N 120.240 120.240 121.149 -0.909 RESID 44 (M): HA 4.100 4.100 4.008 0.092 RESID 44 (M): CA 57.700 57.700 58.923 -1.223 RESID 44 (M): CB 32.030 32.030 32.471 -0.441 RESID 44 (M): H 7.730 7.730 8.020 -0.290 RESID 45 (A): N 121.560 121.560 121.273 0.287 RESID 45 (A): CA 54.440 54.440 55.004 -0.564 RESID 45 (A): CB 17.400 17.400 17.770 -0.370 RESID 45 (A): H 7.950 7.950 7.813 0.137 RESID 46 (F): N 118.260 118.260 119.100 -0.840 RESID 46 (F): HA 3.930 3.930 4.300 -0.370 RESID 46 (F): CA 59.820 59.820 60.766 -0.946 RESID 46 (F): CB 38.260 38.260 38.583 -0.323 RESID 46 (F): H 7.860 7.860 8.163 -0.303 RESID 47 (G): N 107.300 107.300 108.268 -0.968 RESID 47 (G): CA 46.560 46.560 47.272 -0.712 RESID 47 (G): H 8.200 8.200 8.713 -0.513 RESID 48 (L): N 121.920 121.920 122.655 -0.735 RESID 48 (L): HA 4.040 4.040 4.003 0.037 RESID 48 (L): CA 57.580 57.580 58.122 -0.542 RESID 48 (L): CB 40.790 40.790 41.952 -1.162 RESID 48 (L): H 8.180 8.180 8.339 -0.159 RESID 49 (Q): N 118.270 118.270 118.742 -0.472 RESID 49 (Q): HA 3.830 3.830 3.892 -0.062 RESID 49 (Q): CA 58.880 58.880 59.254 -0.374 RESID 49 (Q): CB 27.240 27.240 28.677 -1.437 RESID 49 (Q): H 8.080 8.080 8.070 0.010 RESID 50 (M): N 117.630 117.630 119.091 -1.461 RESID 50 (M): HA 4.010 4.010 4.107 -0.097 RESID 50 (M): CA 57.730 57.730 59.792 -2.062 RESID 50 (M): CB 27.160 27.160 32.806 -5.646 RESID 50 (M): H 7.880 7.880 8.471 -0.591 RESID 51 (F): N 119.550 119.550 119.151 0.399 RESID 51 (F): CA 60.850 60.850 61.786 -0.936 RESID 51 (F): CB 38.720 38.720 39.014 -0.294 RESID 51 (F): H 7.890 7.890 8.209 -0.319 RESID 52 (I): N 117.950 117.950 116.625 1.325 RESID 52 (I): HA 4.050 4.050 3.910 0.140 RESID 52 (I): CA 63.560 63.560 63.989 -0.429 RESID 52 (I): CB 36.810 36.810 38.176 -1.366 RESID 52 (I): H 8.110 8.110 8.076 0.034 RESID 53 (Q): N 117.360 117.360 119.329 -1.969 RESID 53 (Q): CA 57.200 57.200 58.542 -1.342 RESID 53 (Q): CB 27.870 27.870 28.429 -0.559 RESID 53 (Q): H 7.930 7.930 8.446 -0.516 RESID 54 (R): N 116.840 116.840 118.445 -1.605 RESID 54 (R): HA 3.950 3.950 4.169 -0.219 RESID 54 (R): CA 56.480 56.480 57.457 -0.977 RESID 54 (R): CB 28.970 28.970 30.075 -1.105 RESID 54 (R): H 7.540 7.540 7.900 -0.360 RESID 55 (K): N 117.900 117.900 116.859 1.041 RESID 55 (K): HA 4.080 4.080 4.236 -0.156 RESID 55 (K): CA 55.030 55.030 57.138 -2.108 RESID 55 (K): CB 32.010 32.010 32.295 -0.285 RESID 55 (K): H 7.660 7.660 7.435 0.225 RESID 56 (F): N 121.060 121.060 122.806 -1.746 RESID 56 (F): CA 55.190 55.190 55.357 -0.167 RESID 56 (F): CB 38.970 38.970 39.905 -0.935 RESID 56 (F): H 8.080 8.080 7.809 0.271 RESID 57 (P): CA 62.390 62.390 63.603 -1.214 RESID 57 (P): CB 30.580 30.580 31.791 -1.211 RESID 58 (Y): N 120.240 120.240 120.472 -0.232 RESID 58 (Y): CA 55.770 55.770 55.668 0.102 RESID 58 (Y): CB 40.220 40.220 39.612 0.608 RESID 58 (Y): H 7.700 7.700 7.998 -0.298 RESID 59 (P): CA 62.130 62.130 63.699 -1.569 RESID 59 (P): CB 33.340 33.340 32.230 1.110 RESID 60 (L): N 122.210 122.210 120.228 1.982 RESID 60 (L): CA 54.250 54.250 55.107 -0.857 RESID 60 (L): CB 41.470 41.470 42.509 -1.039 RESID 60 (L): H 7.880 7.880 7.946 -0.066 RESID 61 (Q): N 122.470 122.470 120.311 2.159 RESID 61 (Q): CA 54.170 54.170 55.341 -1.171 RESID 61 (Q): H 7.970 7.970 8.220 -0.250 RESID 62 (W): N 124.590 124.590 124.952 -0.362 RESID 62 (W): CA 59.830 59.830 60.417 -0.587 RESID 62 (W): CB 28.800 28.800 29.322 -0.522 RESID 62 (W): H 8.240 8.240 8.657 -0.417 RESID 63 (S): N 113.320 113.320 115.146 -1.826 RESID 63 (S): CA 61.100 61.100 61.489 -0.389 RESID 63 (S): H 8.410 8.410 7.932 0.478 RESID 64 (L): N 123.230 123.230 121.968 1.262 RESID 64 (L): CA 56.880 56.880 57.064 -0.184 RESID 64 (L): CB 40.830 40.830 40.978 -0.148 RESID 64 (L): H 7.230 7.230 8.126 -0.896 RESID 65 (L): N 119.400 119.400 121.078 -1.678 RESID 65 (L): HA 3.890 3.890 4.089 -0.199 RESID 65 (L): CA 57.580 57.580 58.401 -0.821 RESID 65 (L): CB 40.710 40.710 42.021 -1.311 RESID 65 (L): H 7.510 7.510 8.295 -0.785 RESID 66 (V): N 116.950 116.950 119.148 -2.198 RESID 66 (V): HA 3.960 3.960 3.728 0.232 RESID 66 (V): CA 66.260 66.260 65.532 0.728 RESID 66 (V): CB 30.570 30.570 31.127 -0.557 RESID 66 (V): H 7.950 7.950 8.424 -0.474 RESID 67 (A): N 120.650 120.650 122.699 -2.049 RESID 67 (A): HA 4.000 4.000 4.129 -0.129 RESID 67 (A): CA 54.780 54.780 55.188 -0.408 RESID 67 (A): CB 17.440 17.440 18.485 -1.044 RESID 67 (A): H 7.450 7.450 7.901 -0.451 RESID 68 (V): N 118.440 118.440 118.444 -0.004 RESID 68 (V): HA 3.750 3.750 3.578 0.172 RESID 68 (V): CA 65.250 65.250 66.803 -1.553 RESID 68 (V): CB 30.850 30.850 32.097 -1.247 RESID 68 (V): H 7.960 7.960 7.858 0.102 RESID 69 (V): N 120.800 120.800 120.200 0.600 RESID 69 (V): HA 4.220 4.220 3.681 0.539 RESID 69 (V): CA 66.020 66.020 65.711 0.309 RESID 69 (V): CB 30.850 30.850 30.469 0.381 RESID 69 (V): H 8.080 8.080 8.463 -0.383 RESID 70 (A): N 121.740 121.740 121.057 0.683 RESID 70 (A): HA 3.920 3.920 4.207 -0.287 RESID 70 (A): CA 54.920 54.920 55.437 -0.517 RESID 70 (A): CB 17.620 17.620 18.225 -0.605 RESID 70 (A): H 8.660 8.660 8.612 0.048 RESID 71 (G): N 103.450 103.450 106.599 -3.149 RESID 71 (G): CA 46.300 46.300 47.002 -0.702 RESID 71 (G): H 8.010 8.010 8.160 -0.150 RESID 72 (S): N 118.160 118.160 118.534 -0.374 RESID 72 (S): CA 61.260 61.260 61.980 -0.720 RESID 72 (S): CB 62.870 62.870 63.141 -0.271 RESID 72 (S): H 7.870 7.870 8.039 -0.169 RESID 73 (V): N 121.340 121.340 122.164 -0.824 RESID 73 (V): CA 65.750 65.750 67.259 -1.509 RESID 73 (V): CB 30.740 30.740 31.774 -1.034 RESID 73 (V): H 8.050 8.050 8.093 -0.043 RESID 74 (V): N 118.680 118.680 118.950 -0.270 RESID 74 (V): CA 65.770 65.770 66.819 -1.049 RESID 74 (V): CB 30.740 30.740 31.307 -0.567 RESID 74 (V): H 7.880 7.880 8.515 -0.635 RESID 75 (S): N 114.750 114.750 116.699 -1.949 RESID 75 (S): HA 4.100 4.100 4.165 -0.065 RESID 75 (S): CA 60.870 60.870 62.101 -1.231 RESID 75 (S): CB 62.340 62.340 63.083 -0.743 RESID 75 (S): H 7.870 7.870 7.887 -0.017 RESID 76 (Y): N 121.110 121.110 121.670 -0.560 RESID 76 (Y): CA 60.050 60.050 61.916 -1.866 RESID 76 (Y): CB 37.980 37.980 38.417 -0.438 RESID 76 (Y): H 7.860 7.860 8.702 -0.842 RESID 77 (G): N 107.300 107.300 106.502 0.798 RESID 77 (G): CA 46.560 46.560 47.279 -0.719 RESID 77 (G): H 8.200 8.200 8.459 -0.259 RESID 78 (V): N 119.470 119.470 121.996 -2.526 RESID 78 (V): HA 4.170 4.170 3.755 0.415 RESID 78 (V): CA 64.650 64.650 66.066 -1.416 RESID 78 (V): H 8.140 8.140 8.468 -0.328 RESID 79 (T): N 112.100 112.100 115.886 -3.786 RESID 79 (T): CA 63.460 63.460 66.801 -3.341 RESID 79 (T): CB 68.650 68.650 68.727 -0.077 RESID 79 (T): H 7.640 7.640 8.198 -0.558 RESID 80 (R): N 120.770 120.770 121.130 -0.360 RESID 80 (R): HA 4.160 4.160 4.102 0.058 RESID 80 (R): CA 56.790 56.790 60.092 -3.302 RESID 80 (R): CB 29.430 29.430 30.295 -0.865 RESID 80 (R): H 7.680 7.680 8.024 -0.344 RESID 81 (V): N 118.370 118.370 119.485 -1.115 RESID 81 (V): HA 3.920 3.920 3.754 0.166 RESID 81 (V): CA 63.340 63.340 66.775 -3.435 RESID 81 (V): CB 31.260 31.260 31.883 -0.623 RESID 81 (V): H 7.730 7.730 8.261 -0.531 RESID 82 (E): N 120.620 120.620 119.427 1.193 RESID 82 (E): CA 56.320 56.320 59.616 -3.296 RESID 82 (E): CB 27.930 27.930 29.349 -1.419 RESID 82 (E): H 7.920 7.920 8.554 -0.634 RESID 83 (S): N 116.240 116.240 116.249 -0.009 RESID 83 (S): CA 59.250 59.250 62.218 -2.968 RESID 83 (S): CB 63.160 63.160 62.949 0.211 RESID 83 (S): H 7.960 7.960 8.005 -0.045 RESID 84 (E): N 123.280 123.280 121.345 1.935 RESID 84 (E): HA 4.080 4.080 4.029 0.051 RESID 84 (E): CA 57.860 57.860 59.893 -2.033 RESID 84 (E): CB 28.190 28.190 29.627 -1.437 RESID 84 (E): H 8.470 8.470 8.068 0.402 RESID 85 (K): N 118.650 118.650 119.509 -0.859 RESID 85 (K): HA 4.100 4.100 4.160 -0.060 RESID 85 (K): CA 57.780 57.780 59.389 -1.609 RESID 85 (K): CB 31.380 31.380 32.483 -1.103 RESID 85 (K): H 7.940 7.940 8.194 -0.254 RESID 86 (C): N 117.070 117.070 118.435 -1.365 RESID 86 (C): CA 60.910 60.910 62.999 -2.090 RESID 86 (C): CB 26.740 26.740 26.493 0.247 RESID 86 (C): H 7.840 7.840 8.388 -0.548 RESID 87 (N): N 119.370 119.370 119.671 -0.301 RESID 87 (N): HA 4.130 4.130 4.775 -0.645 RESID 87 (N): CA 55.750 55.750 56.988 -1.238 RESID 87 (N): CB 38.050 38.050 38.123 -0.073 RESID 87 (N): H 8.110 8.110 8.618 -0.508 RESID 88 (N): N 117.570 117.570 119.696 -2.126 RESID 88 (N): HA 4.280 4.280 4.359 -0.079 RESID 88 (N): CA 55.190 55.190 56.545 -1.355 RESID 88 (N): CB 37.400 37.400 38.645 -1.245 RESID 88 (N): H 8.280 8.280 8.258 0.022 RESID 89 (L): N 121.940 121.940 121.894 0.046 RESID 89 (L): HA 4.070 4.070 4.370 -0.300 RESID 89 (L): CA 57.580 57.580 59.409 -1.829 RESID 89 (L): CB 40.490 40.490 42.129 -1.639 RESID 89 (L): H 7.790 7.790 8.484 -0.694 RESID 90 (W): N 119.220 119.220 121.211 -1.991 RESID 90 (W): CA 59.120 59.120 61.080 -1.960 RESID 90 (W): CB 28.800 28.800 28.691 0.109 RESID 90 (W): H 7.850 7.850 8.695 -0.845 RESID 91 (L): N 117.870 117.870 120.485 -2.615 RESID 91 (L): CA 57.300 57.300 58.693 -1.393 RESID 91 (L): CB 40.610 40.610 41.252 -0.641 RESID 91 (L): H 7.920 7.920 7.937 -0.017 RESID 92 (F): N 121.280 121.280 118.412 2.868 RESID 92 (F): CA 60.390 60.390 62.085 -1.695 RESID 92 (F): CB 37.980 37.980 38.315 -0.334 RESID 92 (F): H 7.860 7.860 7.915 -0.055 RESID 93 (L): N 119.860 119.860 120.040 -0.180 RESID 93 (L): CA 56.860 56.860 58.638 -1.778 RESID 93 (L): CB 40.550 40.550 41.885 -1.335 RESID 93 (L): H 7.980 7.980 8.829 -0.849 RESID 94 (E): N 114.660 114.660 117.875 -3.215 RESID 94 (E): HA 3.810 3.810 4.101 -0.291 RESID 94 (E): CA 57.210 57.210 59.219 -2.009 RESID 94 (E): CB 28.470 28.470 29.596 -1.127 RESID 94 (E): H 7.890 7.890 8.199 -0.309 RESID 95 (T): N 108.260 108.260 111.424 -3.164 RESID 95 (T): CA 62.150 62.150 62.655 -0.505 RESID 95 (T): CB 70.810 70.810 69.758 1.052 RESID 95 (T): H 7.690 7.690 7.512 0.178 RESID 96 (G): N 112.220 112.220 110.025 2.195 RESID 96 (G): CA 45.410 45.410 44.823 0.587 RESID 96 (G): H 8.240 8.240 7.989 0.251 RESID 97 (Q): N 117.950 117.950 121.124 -3.174 RESID 97 (Q): HA 4.200 4.200 4.432 -0.232 RESID 97 (Q): CA 54.430 54.430 54.804 -0.374 RESID 97 (Q): CB 29.910 29.910 28.185 1.725 RESID 97 (Q): H 7.640 7.640 8.689 -1.049 RESID 98 (L): N 123.810 123.810 120.916 2.894 RESID 98 (L): HA 4.360 4.360 4.532 -0.172 RESID 98 (L): CA 52.650 52.650 54.129 -1.479 RESID 98 (L): CB 40.460 40.460 40.891 -0.431 RESID 98 (L): H 8.270 8.270 7.569 0.701 RESID 99 (P): CA 63.180 63.180 63.443 -0.263 RESID 99 (P): CB 30.840 30.840 32.160 -1.321 RESID 100 (K): N 120.630 120.630 117.909 2.721 RESID 100 (K): CA 55.730 55.730 56.763 -1.033 RESID 100 (K): CB 32.280 32.280 31.954 0.326 RESID 100 (K): H 8.090 8.090 8.129 -0.039 RESID 101 (D): N 120.920 120.920 121.475 -0.555 RESID 101 (D): HA 4.190 4.190 4.747 -0.557 RESID 101 (D): CA 54.000 54.000 53.362 0.638 RESID 101 (D): CB 40.330 40.330 41.953 -1.623 RESID 101 (D): H 8.190 8.190 8.101 0.089 RESID 102 (R): N 122.210 122.210 122.695 -0.485 RESID 102 (R): CA 55.590 55.590 56.438 -0.848 RESID 102 (R): CB 29.630 29.630 29.798 -0.168 RESID 102 (R): H 8.130 8.130 8.648 -0.518 RESID 103 (S): N 117.230 117.230 116.146 1.084 RESID 103 (S): HA 4.280 4.280 4.396 -0.116 RESID 103 (S): CA 58.470 58.470 59.772 -1.302 RESID 103 (S): CB 63.080 63.080 63.622 -0.542 RESID 103 (S): H 8.290 8.290 8.567 -0.277 RESID 104 (T): N 115.430 115.430 113.439 1.991 RESID 104 (T): CA 61.570 61.570 61.950 -0.381 RESID 104 (T): CB 69.030 69.030 69.514 -0.484 RESID 104 (T): H 8.020 8.020 7.706 0.314 RESID 105 (D): N 122.780 122.780 121.860 0.920 RESID 105 (D): CA 54.210 54.210 54.173 0.037 RESID 105 (D): CB 40.380 40.380 42.514 -2.134 RESID 105 (D): H 8.120 8.120 8.213 -0.093 RESID 106 (Q): N 120.960 120.960 119.960 1.000 RESID 106 (Q): CA 55.420 55.420 54.682 0.738 RESID 106 (Q): CB 28.310 28.310 32.143 -3.833 RESID 106 (Q): H 8.140 8.140 8.611 -0.471 RESID 107 (R): N 123.010 123.010 120.788 2.222 RESID 107 (R): HA 4.210 4.210 4.625 -0.415 RESID 107 (R): CA 55.560 55.560 55.752 -0.192 RESID 107 (R): CB 29.920 29.920 31.513 -1.593 RESID 107 (R): H 8.180 8.180 8.621 -0.441 N HA C CA CB H RESID 3 (N): -1.780 -0.570 ----- -2.417 -0.606 -0.337 RESID 4 (L): 6.126 -0.293 ----- -0.719 -1.419 0.458 RESID 5 (G): 0.276 ----- ----- 0.001 ----- -0.086 RESID 6 (L): 1.309 -0.247 ----- -1.839 -1.076 -0.028 RESID 7 (S): -0.305 -0.079 ----- -1.313 -0.432 -0.091 RESID 8 (R): -0.842 0.065 ----- -1.622 -0.699 -0.424 RESID 9 (V): -0.763 0.577 ----- -2.734 -0.704 -0.846 RESID 10 (D): 0.020 ----- ----- -2.474 -2.600 0.210 RESID 11 (D): 1.393 ----- ----- -3.019 -3.299 -0.280 RESID 12 (A): -2.459 ----- ----- -0.855 6.280 -0.094 RESID 13 (V): -2.233 0.602 ----- -2.300 -0.523 -0.076 RESID 14 (A): 0.193 -0.243 ----- -0.986 -0.788 -0.165 RESID 15 (A): -0.791 ----- ----- -0.978 -0.681 -0.374 RESID 16 (K): -0.640 -0.059 ----- -1.859 -1.068 -0.229 RESID 17 (H): -0.055 -0.849 ----- -0.441 -2.380 -0.294 RESID 18 (P): ----- ----- ----- 0.130 -1.539 ----- RESID 19 (G): 4.177 ----- ----- 0.073 ----- 0.474 RESID 20 (L): -2.805 -0.121 ----- -0.441 ----- -0.231 RESID 21 (G): 0.026 ----- ----- -0.568 ----- -0.035 RESID 22 (E): -0.423 0.118 ----- -0.963 -1.042 -0.046 RESID 23 (Y): -0.482 ----- ----- -0.984 -0.600 0.048 RESID 24 (A): -0.134 0.191 ----- -0.897 ----- -0.391 RESID 25 (A): -1.491 ----- ----- -0.896 ----- -0.419 RESID 26 (C): -0.278 ----- ----- -1.433 -0.139 -0.492 RESID 27 (Q): -1.802 ----- ----- -3.056 ----- 0.148 RESID 28 (S): -0.117 -0.193 ----- -0.592 ----- -0.477 RESID 29 (H): 0.234 ----- ----- -0.867 -2.588 -0.415 RESID 30 (A): 0.726 ----- ----- -0.649 -0.534 0.062 RESID 31 (F): -0.373 ----- ----- -1.513 -0.708 -0.274 RESID 32 (M): -1.635 0.108 ----- -1.047 -1.206 -0.642 RESID 33 (K): -0.217 0.047 ----- -0.806 -1.205 -0.537 RESID 34 (G): 1.602 ----- ----- -0.740 ----- -0.165 RESID 35 (V): 0.762 0.622 ----- 1.012 -0.644 0.145 RESID 36 (F): -1.229 ----- ----- -0.722 -1.019 -0.282 RESID 37 (T): 2.580 0.065 ----- 0.036 -0.653 0.293 RESID 38 (F): 4.782 0.048 ----- -0.209 1.803 -0.050 RESID 39 (V): -2.043 0.510 ----- 0.625 -0.819 -0.101 RESID 40 (T): -5.878 -0.076 ----- -0.575 0.587 -0.049 RESID 41 (G): 1.579 ----- ----- 0.471 ----- 0.134 RESID 42 (T): -1.898 ----- ----- 2.013 0.274 0.398 RESID 43 (G): -0.840 ----- ----- -0.331 ----- 0.107 RESID 44 (M): -0.909 0.092 ----- -1.223 -0.441 -0.290 RESID 45 (A): 0.287 ----- ----- -0.564 -0.370 0.137 RESID 46 (F): -0.840 -0.370 ----- -0.946 -0.323 -0.303 RESID 47 (G): -0.968 ----- ----- -0.712 ----- -0.513 RESID 48 (L): -0.735 0.037 ----- -0.542 -1.162 -0.159 RESID 49 (Q): -0.472 -0.062 ----- -0.374 -1.437 0.010 RESID 50 (M): -1.461 -0.097 ----- -2.062 -5.646 -0.591 RESID 51 (F): 0.399 ----- ----- -0.936 -0.294 -0.319 RESID 52 (I): 1.325 0.140 ----- -0.429 -1.366 0.034 RESID 53 (Q): -1.969 ----- ----- -1.342 -0.559 -0.516 RESID 54 (R): -1.605 -0.219 ----- -0.977 -1.105 -0.360 RESID 55 (K): 1.041 -0.156 ----- -2.108 -0.285 0.225 RESID 56 (F): -1.746 ----- ----- -0.167 -0.935 0.271 RESID 57 (P): ----- ----- ----- -1.214 -1.211 ----- RESID 58 (Y): -0.232 ----- ----- 0.102 0.608 -0.298 RESID 59 (P): ----- ----- ----- -1.569 1.110 ----- RESID 60 (L): 1.982 ----- ----- -0.857 -1.039 -0.066 RESID 61 (Q): 2.159 ----- ----- -1.171 ----- -0.250 RESID 62 (W): -0.362 ----- ----- -0.587 -0.522 -0.417 RESID 63 (S): -1.826 ----- ----- -0.389 ----- 0.478 RESID 64 (L): 1.262 ----- ----- -0.184 -0.148 -0.896 RESID 65 (L): -1.678 -0.199 ----- -0.821 -1.311 -0.785 RESID 66 (V): -2.198 0.232 ----- 0.728 -0.557 -0.474 RESID 67 (A): -2.049 -0.129 ----- -0.408 -1.044 -0.451 RESID 68 (V): -0.004 0.172 ----- -1.553 -1.247 0.102 RESID 69 (V): 0.600 0.539 ----- 0.309 0.381 -0.383 RESID 70 (A): 0.683 -0.287 ----- -0.517 -0.605 0.048 RESID 71 (G): -3.149 ----- ----- -0.702 ----- -0.150 RESID 72 (S): -0.374 ----- ----- -0.720 -0.271 -0.169 RESID 73 (V): -0.824 ----- ----- -1.509 -1.034 -0.043 RESID 74 (V): -0.270 ----- ----- -1.049 -0.567 -0.635 RESID 75 (S): -1.949 -0.065 ----- -1.231 -0.743 -0.017 RESID 76 (Y): -0.560 ----- ----- -1.866 -0.438 -0.842 RESID 77 (G): 0.798 ----- ----- -0.719 ----- -0.259 RESID 78 (V): -2.526 0.415 ----- -1.416 ----- -0.328 RESID 79 (T): -3.786 ----- ----- -3.341 -0.077 -0.558 RESID 80 (R): -0.360 0.058 ----- -3.302 -0.865 -0.344 RESID 81 (V): -1.115 0.166 ----- -3.435 -0.623 -0.531 RESID 82 (E): 1.193 ----- ----- -3.296 -1.419 -0.634 RESID 83 (S): -0.009 ----- ----- -2.968 0.211 -0.045 RESID 84 (E): 1.935 0.051 ----- -2.033 -1.437 0.402 RESID 85 (K): -0.859 -0.060 ----- -1.609 -1.103 -0.254 RESID 86 (C): -1.365 ----- ----- -2.090 0.247 -0.548 RESID 87 (N): -0.301 -0.645 ----- -1.238 -0.073 -0.508 RESID 88 (N): -2.126 -0.079 ----- -1.355 -1.245 0.022 RESID 89 (L): 0.046 -0.300 ----- -1.829 -1.639 -0.694 RESID 90 (W): -1.991 ----- ----- -1.960 0.109 -0.845 RESID 91 (L): -2.615 ----- ----- -1.393 -0.641 -0.017 RESID 92 (F): 2.868 ----- ----- -1.695 -0.334 -0.055 RESID 93 (L): -0.180 ----- ----- -1.778 -1.335 -0.849 RESID 94 (E): -3.215 -0.291 ----- -2.009 -1.127 -0.309 RESID 95 (T): -3.164 ----- ----- -0.505 1.052 0.178 RESID 96 (G): 2.195 ----- ----- 0.587 ----- 0.251 RESID 97 (Q): -3.174 -0.232 ----- -0.374 1.725 -1.049 RESID 98 (L): 2.894 -0.172 ----- -1.479 -0.431 0.701 RESID 99 (P): ----- ----- ----- -0.263 -1.321 ----- RESID 100 (K): 2.721 ----- ----- -1.033 0.326 -0.039 RESID 101 (D): -0.555 -0.557 ----- 0.638 -1.623 0.089 RESID 102 (R): -0.485 ----- ----- -0.848 -0.168 -0.518 RESID 103 (S): 1.084 -0.116 ----- -1.302 -0.542 -0.277 RESID 104 (T): 1.991 ----- ----- -0.381 -0.484 0.314 RESID 105 (D): 0.920 ----- ----- 0.037 -2.134 -0.093 RESID 106 (Q): 1.000 ----- ----- 0.738 -3.833 -0.471 RESID 107 (R): 2.222 -0.415 ----- -0.192 -1.593 -0.441 DATA CS_STAT_INFO N RMS: 1.870 ppm Count: 102 Average Difference: 0.302 +/- 1.854 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 70 Average Difference: 0.017 +/- 0.272 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: 1.410 ppm Count: 106 Average Difference: 1.005 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 88 Average Difference: 0.728 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 102 Average Difference: 0.207 +/- 0.341 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 122.005 -0.415 RESID 2 (V): CA 61.600 61.600 62.477 -0.877 RESID 2 (V): CB 31.900 31.900 32.703 -0.802 RESID 2 (V): H 8.010 8.010 8.246 -0.236 RESID 3 (N): N 122.520 122.520 123.030 -0.510 RESID 3 (N): HA 4.020 4.020 4.671 -0.651 RESID 3 (N): CA 52.640 52.640 53.514 -0.874 RESID 3 (N): CB 38.330 38.330 38.716 -0.386 RESID 3 (N): H 8.360 8.360 8.680 -0.320 RESID 4 (L): N 123.830 123.830 121.655 2.175 RESID 4 (L): HA 4.220 4.220 4.257 -0.037 RESID 4 (L): CA 54.620 54.620 56.336 -1.716 RESID 4 (L): CB 41.680 41.680 42.479 -0.799 RESID 4 (L): H 8.220 8.220 8.181 0.039 RESID 5 (G): N 106.810 106.810 105.735 1.075 RESID 5 (G): CA 45.800 45.800 44.376 1.424 RESID 5 (G): H 8.030 8.030 7.974 0.056 RESID 6 (L): N 120.820 120.820 121.423 -0.603 RESID 6 (L): HA 4.050 4.050 4.535 -0.485 RESID 6 (L): CA 55.990 55.990 56.532 -0.541 RESID 6 (L): CB 40.800 40.800 42.519 -1.719 RESID 6 (L): H 8.030 8.030 8.185 -0.155 RESID 7 (S): N 115.540 115.540 115.529 0.011 RESID 7 (S): HA 4.100 4.100 4.208 -0.108 RESID 7 (S): CA 60.580 60.580 61.478 -0.898 RESID 7 (S): CB 62.060 62.060 62.844 -0.784 RESID 7 (S): H 8.360 8.360 8.261 0.099 RESID 8 (R): N 120.690 120.690 120.853 -0.163 RESID 8 (R): HA 4.160 4.160 4.104 0.056 RESID 8 (R): CA 57.350 57.350 59.292 -1.942 RESID 8 (R): CB 29.230 29.230 30.178 -0.948 RESID 8 (R): H 7.830 7.830 8.427 -0.597 RESID 9 (V): N 119.330 119.330 120.180 -0.850 RESID 9 (V): HA 4.170 4.170 3.574 0.596 RESID 9 (V): CA 64.720 64.720 66.718 -1.998 RESID 9 (V): CB 30.900 30.900 31.573 -0.673 RESID 9 (V): H 7.620 7.620 7.509 0.111 RESID 10 (D): N 119.520 119.520 119.931 -0.411 RESID 10 (D): CA 54.960 54.960 57.798 -2.838 RESID 10 (D): CB 37.800 37.800 40.618 -2.818 RESID 10 (D): H 8.180 8.180 8.369 -0.189 RESID 11 (D): N 121.550 121.550 120.827 0.723 RESID 11 (D): CA 54.440 54.440 57.663 -3.224 RESID 11 (D): CB 37.840 37.840 40.813 -2.973 RESID 11 (D): H 7.950 7.950 8.027 -0.077 RESID 12 (A): N 120.220 120.220 122.904 -2.684 RESID 12 (A): CA 54.370 54.370 55.197 -0.827 RESID 12 (A): CB 24.730 24.730 18.574 6.156 RESID 12 (A): H 8.090 8.090 8.054 0.036 RESID 13 (V): N 116.910 116.910 118.572 -1.662 RESID 13 (V): HA 4.140 4.140 3.720 0.420 RESID 13 (V): CA 64.900 64.900 64.952 -0.052 RESID 13 (V): CB 31.000 31.000 31.620 -0.621 RESID 13 (V): H 7.980 7.980 8.111 -0.131 RESID 14 (A): N 122.200 122.200 122.802 -0.602 RESID 14 (A): HA 4.020 4.020 4.044 -0.024 RESID 14 (A): CA 53.800 53.800 55.168 -1.368 RESID 14 (A): CB 17.790 17.790 18.183 -0.393 RESID 14 (A): H 8.030 8.030 7.775 0.255 RESID 15 (A): N 118.600 118.600 119.081 -0.481 RESID 15 (A): CA 53.230 53.230 54.107 -0.877 RESID 15 (A): CB 18.010 18.010 18.626 -0.616 RESID 15 (A): H 7.530 7.530 7.924 -0.394 RESID 16 (K): N 115.820 115.820 118.354 -2.534 RESID 16 (K): HA 4.080 4.080 4.191 -0.111 RESID 16 (K): CA 55.670 55.670 56.969 -1.299 RESID 16 (K): CB 32.640 32.640 33.324 -0.684 RESID 16 (K): H 7.490 7.490 7.759 -0.269 RESID 17 (H): N 116.790 116.790 120.579 -3.789 RESID 17 (H): HA 4.100 4.100 4.795 -0.695 RESID 17 (H): CA 52.820 52.820 53.598 -0.778 RESID 17 (H): CB 28.400 28.400 30.594 -2.194 RESID 17 (H): H 8.130 8.130 8.196 -0.066 RESID 18 (P): CA 63.800 63.800 62.941 0.859 RESID 18 (P): CB 30.800 30.800 31.153 -0.353 RESID 19 (G): N 110.260 110.260 109.945 0.315 RESID 19 (G): CA 45.490 45.490 46.084 -0.594 RESID 19 (G): H 8.730 8.730 8.020 0.710 RESID 20 (L): N 122.650 122.650 124.223 -1.573 RESID 20 (L): HA 4.090 4.090 4.335 -0.245 RESID 20 (L): CA 57.060 57.060 57.272 -0.212 RESID 20 (L): H 7.980 7.980 8.231 -0.251 RESID 21 (G): N 107.000 107.000 106.368 0.632 RESID 21 (G): CA 46.710 46.710 47.170 -0.460 RESID 21 (G): H 8.570 8.570 8.720 -0.150 RESID 22 (E): N 121.610 121.610 121.156 0.454 RESID 22 (E): HA 3.990 3.990 3.878 0.112 RESID 22 (E): CA 58.280 58.280 59.257 -0.977 RESID 22 (E): CB 28.010 28.010 29.470 -1.460 RESID 22 (E): H 8.100 8.100 8.511 -0.411 RESID 23 (Y): N 120.870 120.870 120.117 0.753 RESID 23 (Y): CA 60.380 60.380 61.098 -0.718 RESID 23 (Y): CB 37.750 37.750 38.425 -0.674 RESID 23 (Y): H 7.910 7.910 7.441 0.469 RESID 24 (A): N 121.420 121.420 121.352 0.068 RESID 24 (A): HA 4.140 4.140 4.036 0.104 RESID 24 (A): CA 54.260 54.260 55.254 -0.994 RESID 24 (A): H 8.410 8.410 8.695 -0.285 RESID 25 (A): N 120.220 120.220 120.844 -0.624 RESID 25 (A): CA 54.370 54.370 54.842 -0.472 RESID 25 (A): H 8.090 8.090 8.247 -0.157 RESID 26 (C): N 116.760 116.760 117.207 -0.447 RESID 26 (C): CA 61.180 61.180 62.461 -1.281 RESID 26 (C): CB 26.390 26.390 27.406 -1.016 RESID 26 (C): H 7.950 7.950 8.004 -0.054 RESID 27 (Q): N 118.690 118.690 120.410 -1.720 RESID 27 (Q): CA 55.970 55.970 59.121 -3.151 RESID 27 (Q): H 8.060 8.060 8.264 -0.204 RESID 28 (S): N 115.490 115.490 115.351 0.139 RESID 28 (S): HA 3.990 3.990 4.270 -0.280 RESID 28 (S): CA 61.110 61.110 61.778 -0.668 RESID 28 (S): H 7.980 7.980 8.519 -0.539 RESID 29 (H): N 120.880 120.880 120.811 0.069 RESID 29 (H): CA 58.190 58.190 60.109 -1.919 RESID 29 (H): CB 27.460 27.460 30.323 -2.863 RESID 29 (H): H 8.180 8.180 8.550 -0.370 RESID 30 (A): N 122.920 122.920 122.578 0.342 RESID 30 (A): CA 54.560 54.560 55.346 -0.786 RESID 30 (A): CB 17.490 17.490 18.224 -0.734 RESID 30 (A): H 8.040 8.040 8.163 -0.123 RESID 31 (F): N 119.340 119.340 119.520 -0.180 RESID 31 (F): CA 60.370 60.370 62.384 -2.014 RESID 31 (F): CB 38.520 38.520 39.408 -0.888 RESID 31 (F): H 8.230 8.230 8.379 -0.149 RESID 32 (M): N 118.110 118.110 118.431 -0.321 RESID 32 (M): HA 4.050 4.050 4.141 -0.091 RESID 32 (M): CA 58.280 58.280 58.723 -0.443 RESID 32 (M): CB 31.090 31.090 32.175 -1.085 RESID 32 (M): H 8.120 8.120 8.544 -0.424 RESID 33 (K): N 119.040 119.040 120.003 -0.963 RESID 33 (K): HA 3.930 3.930 4.082 -0.152 RESID 33 (K): CA 59.040 59.040 59.790 -0.750 RESID 33 (K): CB 30.990 30.990 32.429 -1.439 RESID 33 (K): H 7.970 7.970 8.452 -0.482 RESID 34 (G): N 108.840 108.840 107.380 1.460 RESID 34 (G): CA 46.610 46.610 47.123 -0.513 RESID 34 (G): H 8.030 8.030 8.151 -0.121 RESID 35 (V): N 122.910 122.910 122.239 0.671 RESID 35 (V): HA 4.220 4.220 3.582 0.638 RESID 35 (V): CA 66.310 66.310 66.596 -0.286 RESID 35 (V): CB 30.560 30.560 31.867 -1.307 RESID 35 (V): H 8.090 8.090 8.355 -0.265 RESID 36 (F): N 120.020 120.020 121.319 -1.299 RESID 36 (F): CA 61.350 61.350 61.908 -0.558 RESID 36 (F): CB 38.090 38.090 39.016 -0.926 RESID 36 (F): H 8.350 8.350 8.111 0.239 RESID 37 (T): N 116.980 116.980 115.584 1.396 RESID 37 (T): HA 4.050 4.050 3.952 0.098 RESID 37 (T): CA 66.000 66.000 66.052 -0.052 RESID 37 (T): CB 68.270 68.270 68.951 -0.682 RESID 37 (T): H 8.520 8.520 8.562 -0.042 RESID 38 (F): N 123.090 123.090 119.978 3.112 RESID 38 (F): HA 4.360 4.360 4.279 0.081 RESID 38 (F): CA 61.140 61.140 60.749 0.391 RESID 38 (F): CB 41.200 41.200 38.739 2.461 RESID 38 (F): H 8.010 8.010 8.251 -0.241 RESID 39 (V): N 117.280 117.280 119.420 -2.140 RESID 39 (V): HA 4.210 4.210 3.774 0.436 RESID 39 (V): CA 66.000 66.000 65.628 0.372 RESID 39 (V): CB 30.860 30.860 30.669 0.191 RESID 39 (V): H 8.530 8.530 8.555 -0.025 RESID 40 (T): N 109.470 109.470 115.144 -5.674 RESID 40 (T): HA 4.060 4.060 3.956 0.104 RESID 40 (T): CA 63.390 63.390 66.253 -2.863 RESID 40 (T): CB 68.650 68.650 68.177 0.473 RESID 40 (T): H 7.700 7.700 7.851 -0.151 RESID 41 (G): N 110.770 110.770 106.446 4.324 RESID 41 (G): CA 45.580 45.580 44.998 0.583 RESID 41 (G): H 7.700 7.700 7.315 0.385 RESID 42 (T): N 114.520 114.520 118.218 -3.698 RESID 42 (T): CA 63.300 63.300 60.512 2.788 RESID 42 (T): CB 69.490 69.490 66.968 2.522 RESID 42 (T): H 7.720 7.720 8.121 -0.401 RESID 43 (G): N 109.540 109.540 109.735 -0.195 RESID 43 (G): CA 46.250 46.250 46.577 -0.327 RESID 43 (G): H 8.110 8.110 7.821 0.289 RESID 44 (M): N 120.240 120.240 120.944 -0.704 RESID 44 (M): HA 4.100 4.100 4.001 0.099 RESID 44 (M): CA 57.700 57.700 59.017 -1.317 RESID 44 (M): CB 32.030 32.030 32.410 -0.380 RESID 44 (M): H 7.730 7.730 8.298 -0.568 RESID 45 (A): N 121.560 121.560 121.555 0.005 RESID 45 (A): CA 54.440 54.440 55.004 -0.564 RESID 45 (A): CB 17.400 17.400 17.752 -0.352 RESID 45 (A): H 7.950 7.950 7.656 0.294 RESID 46 (F): N 118.260 118.260 119.102 -0.842 RESID 46 (F): HA 3.930 3.930 4.161 -0.231 RESID 46 (F): CA 59.820 59.820 61.177 -1.357 RESID 46 (F): CB 38.260 38.260 38.480 -0.220 RESID 46 (F): H 7.860 7.860 8.188 -0.328 RESID 47 (G): N 107.300 107.300 108.320 -1.020 RESID 47 (G): CA 46.560 46.560 47.185 -0.625 RESID 47 (G): H 8.200 8.200 8.400 -0.200 RESID 48 (L): N 121.920 121.920 122.877 -0.957 RESID 48 (L): HA 4.040 4.040 4.048 -0.008 RESID 48 (L): CA 57.580 57.580 58.060 -0.480 RESID 48 (L): CB 40.790 40.790 41.965 -1.175 RESID 48 (L): H 8.180 8.180 8.291 -0.111 RESID 49 (Q): N 118.270 118.270 117.686 0.584 RESID 49 (Q): HA 3.830 3.830 4.034 -0.204 RESID 49 (Q): CA 58.880 58.880 59.161 -0.281 RESID 49 (Q): CB 27.240 27.240 28.308 -1.068 RESID 49 (Q): H 8.080 8.080 8.389 -0.309 RESID 50 (M): N 117.630 117.630 120.267 -2.637 RESID 50 (M): HA 4.010 4.010 4.300 -0.290 RESID 50 (M): CA 57.730 57.730 58.685 -0.955 RESID 50 (M): CB 27.160 27.160 32.564 -5.404 RESID 50 (M): H 7.880 7.880 8.289 -0.409 RESID 51 (F): N 119.550 119.550 119.927 -0.377 RESID 51 (F): CA 60.850 60.850 61.537 -0.687 RESID 51 (F): CB 38.720 38.720 39.499 -0.779 RESID 51 (F): H 7.890 7.890 8.147 -0.257 RESID 52 (I): N 117.950 117.950 117.407 0.543 RESID 52 (I): HA 4.050 4.050 3.924 0.126 RESID 52 (I): CA 63.560 63.560 64.569 -1.009 RESID 52 (I): CB 36.810 36.810 37.920 -1.110 RESID 52 (I): H 8.110 8.110 8.493 -0.383 RESID 53 (Q): N 117.360 117.360 119.996 -2.636 RESID 53 (Q): CA 57.200 57.200 58.397 -1.197 RESID 53 (Q): CB 27.870 27.870 28.114 -0.244 RESID 53 (Q): H 7.930 7.930 8.645 -0.715 RESID 54 (R): N 116.840 116.840 119.174 -2.334 RESID 54 (R): HA 3.950 3.950 4.138 -0.188 RESID 54 (R): CA 56.480 56.480 58.216 -1.736 RESID 54 (R): CB 28.970 28.970 29.764 -0.794 RESID 54 (R): H 7.540 7.540 7.934 -0.394 RESID 55 (K): N 117.900 117.900 117.451 0.449 RESID 55 (K): HA 4.080 4.080 4.186 -0.106 RESID 55 (K): CA 55.030 55.030 57.118 -2.088 RESID 55 (K): CB 32.010 32.010 33.240 -1.230 RESID 55 (K): H 7.660 7.660 7.392 0.268 RESID 56 (F): N 121.060 121.060 120.394 0.666 RESID 56 (F): CA 55.190 55.190 55.355 -0.165 RESID 56 (F): CB 38.970 38.970 39.816 -0.846 RESID 56 (F): H 8.080 8.080 8.169 -0.089 RESID 57 (P): CA 62.390 62.390 63.700 -1.310 RESID 57 (P): CB 30.580 30.580 31.948 -1.368 RESID 58 (Y): N 120.240 120.240 120.117 0.123 RESID 58 (Y): CA 55.770 55.770 54.979 0.791 RESID 58 (Y): CB 40.220 40.220 39.128 1.092 RESID 58 (Y): H 7.700 7.700 7.944 -0.244 RESID 59 (P): CA 62.130 62.130 63.751 -1.621 RESID 59 (P): CB 33.340 33.340 32.263 1.077 RESID 60 (L): N 122.210 122.210 119.238 2.972 RESID 60 (L): CA 54.250 54.250 53.534 0.716 RESID 60 (L): CB 41.470 41.470 44.196 -2.726 RESID 60 (L): H 7.880 7.880 7.589 0.291 RESID 61 (Q): N 122.470 122.470 121.359 1.111 RESID 61 (Q): CA 54.170 54.170 54.909 -0.739 RESID 61 (Q): H 7.970 7.970 8.359 -0.389 RESID 62 (W): N 124.590 124.590 126.140 -1.550 RESID 62 (W): CA 59.830 59.830 60.983 -1.153 RESID 62 (W): CB 28.800 28.800 28.769 0.031 RESID 62 (W): H 8.240 8.240 8.623 -0.383 RESID 63 (S): N 113.320 113.320 113.845 -0.525 RESID 63 (S): CA 61.100 61.100 62.236 -1.135 RESID 63 (S): H 8.410 8.410 8.327 0.083 RESID 64 (L): N 123.230 123.230 122.273 0.957 RESID 64 (L): CA 56.880 56.880 57.990 -1.110 RESID 64 (L): CB 40.830 40.830 42.061 -1.231 RESID 64 (L): H 7.230 7.230 7.816 -0.586 RESID 65 (L): N 119.400 119.400 120.120 -0.720 RESID 65 (L): HA 3.890 3.890 4.027 -0.137 RESID 65 (L): CA 57.580 57.580 58.400 -0.820 RESID 65 (L): CB 40.710 40.710 41.968 -1.258 RESID 65 (L): H 7.510 7.510 8.860 -1.349 RESID 66 (V): N 116.950 116.950 119.464 -2.514 RESID 66 (V): HA 3.960 3.960 3.729 0.231 RESID 66 (V): CA 66.260 66.260 65.985 0.275 RESID 66 (V): CB 30.570 30.570 30.917 -0.347 RESID 66 (V): H 7.950 7.950 8.182 -0.232 RESID 67 (A): N 120.650 120.650 122.925 -2.275 RESID 67 (A): HA 4.000 4.000 4.121 -0.121 RESID 67 (A): CA 54.780 54.780 55.374 -0.594 RESID 67 (A): CB 17.440 17.440 18.319 -0.879 RESID 67 (A): H 7.450 7.450 8.270 -0.820 RESID 68 (V): N 118.440 118.440 118.567 -0.127 RESID 68 (V): HA 3.750 3.750 3.751 -0.001 RESID 68 (V): CA 65.250 65.250 66.226 -0.976 RESID 68 (V): CB 30.850 30.850 31.638 -0.788 RESID 68 (V): H 7.960 7.960 8.036 -0.076 RESID 69 (V): N 120.800 120.800 120.887 -0.087 RESID 69 (V): HA 4.220 4.220 3.709 0.511 RESID 69 (V): CA 66.020 66.020 66.318 -0.298 RESID 69 (V): CB 30.850 30.850 30.635 0.215 RESID 69 (V): H 8.080 8.080 8.578 -0.498 RESID 70 (A): N 121.740 121.740 120.821 0.919 RESID 70 (A): HA 3.920 3.920 4.217 -0.297 RESID 70 (A): CA 54.920 54.920 55.368 -0.448 RESID 70 (A): CB 17.620 17.620 18.144 -0.524 RESID 70 (A): H 8.660 8.660 8.601 0.059 RESID 71 (G): N 103.450 103.450 106.953 -3.503 RESID 71 (G): CA 46.300 46.300 47.020 -0.720 RESID 71 (G): H 8.010 8.010 8.147 -0.137 RESID 72 (S): N 118.160 118.160 118.302 -0.142 RESID 72 (S): CA 61.260 61.260 61.547 -0.288 RESID 72 (S): CB 62.870 62.870 63.003 -0.133 RESID 72 (S): H 7.870 7.870 8.115 -0.245 RESID 73 (V): N 121.340 121.340 121.854 -0.514 RESID 73 (V): CA 65.750 65.750 66.185 -0.435 RESID 73 (V): CB 30.740 30.740 31.140 -0.400 RESID 73 (V): H 8.050 8.050 8.260 -0.210 RESID 74 (V): N 118.680 118.680 119.350 -0.670 RESID 74 (V): CA 65.770 65.770 66.014 -0.244 RESID 74 (V): CB 30.740 30.740 30.857 -0.117 RESID 74 (V): H 7.880 7.880 8.477 -0.597 RESID 75 (S): N 114.750 114.750 116.357 -1.607 RESID 75 (S): HA 4.100 4.100 4.202 -0.102 RESID 75 (S): CA 60.870 60.870 61.836 -0.966 RESID 75 (S): CB 62.340 62.340 63.006 -0.666 RESID 75 (S): H 7.870 7.870 7.983 -0.113 RESID 76 (Y): N 121.110 121.110 122.600 -1.490 RESID 76 (Y): CA 60.050 60.050 61.593 -1.543 RESID 76 (Y): CB 37.980 37.980 38.582 -0.602 RESID 76 (Y): H 7.860 7.860 8.501 -0.641 RESID 77 (G): N 107.300 107.300 106.367 0.933 RESID 77 (G): CA 46.560 46.560 47.404 -0.844 RESID 77 (G): H 8.200 8.200 8.454 -0.254 RESID 78 (V): N 119.470 119.470 117.631 1.839 RESID 78 (V): HA 4.170 4.170 3.874 0.296 RESID 78 (V): CA 64.650 64.650 66.109 -1.459 RESID 78 (V): H 8.140 8.140 8.479 -0.339 RESID 79 (T): N 112.100 112.100 117.763 -5.663 RESID 79 (T): CA 63.460 63.460 66.901 -3.442 RESID 79 (T): CB 68.650 68.650 68.367 0.283 RESID 79 (T): H 7.640 7.640 7.966 -0.326 RESID 80 (R): N 120.770 120.770 122.770 -2.000 RESID 80 (R): HA 4.160 4.160 4.079 0.081 RESID 80 (R): CA 56.790 56.790 59.771 -2.981 RESID 80 (R): CB 29.430 29.430 30.307 -0.877 RESID 80 (R): H 7.680 7.680 8.126 -0.446 RESID 81 (V): N 118.370 118.370 119.490 -1.120 RESID 81 (V): HA 3.920 3.920 3.712 0.208 RESID 81 (V): CA 63.340 63.340 66.517 -3.177 RESID 81 (V): CB 31.260 31.260 31.285 -0.025 RESID 81 (V): H 7.730 7.730 8.273 -0.543 RESID 82 (E): N 120.620 120.620 119.646 0.974 RESID 82 (E): CA 56.320 56.320 59.602 -3.282 RESID 82 (E): CB 27.930 27.930 29.359 -1.429 RESID 82 (E): H 7.920 7.920 8.492 -0.572 RESID 83 (S): N 116.240 116.240 115.903 0.337 RESID 83 (S): CA 59.250 59.250 61.315 -2.065 RESID 83 (S): CB 63.160 63.160 62.598 0.562 RESID 83 (S): H 7.960 7.960 7.915 0.045 RESID 84 (E): N 123.280 123.280 122.082 1.198 RESID 84 (E): HA 4.080 4.080 3.942 0.138 RESID 84 (E): CA 57.860 57.860 60.059 -2.199 RESID 84 (E): CB 28.190 28.190 29.559 -1.369 RESID 84 (E): H 8.470 8.470 8.036 0.434 RESID 85 (K): N 118.650 118.650 119.879 -1.229 RESID 85 (K): HA 4.100 4.100 3.933 0.167 RESID 85 (K): CA 57.780 57.780 59.283 -1.503 RESID 85 (K): CB 31.380 31.380 32.356 -0.976 RESID 85 (K): H 7.940 7.940 7.939 0.001 RESID 86 (C): N 117.070 117.070 117.576 -0.506 RESID 86 (C): CA 60.910 60.910 63.953 -3.043 RESID 86 (C): CB 26.740 26.740 26.526 0.214 RESID 86 (C): H 7.840 7.840 8.173 -0.333 RESID 87 (N): N 119.370 119.370 117.901 1.469 RESID 87 (N): HA 4.130 4.130 4.378 -0.248 RESID 87 (N): CA 55.750 55.750 56.415 -0.665 RESID 87 (N): CB 38.050 38.050 38.323 -0.273 RESID 87 (N): H 8.110 8.110 8.210 -0.100 RESID 88 (N): N 117.570 117.570 119.074 -1.504 RESID 88 (N): HA 4.280 4.280 4.538 -0.258 RESID 88 (N): CA 55.190 55.190 55.989 -0.799 RESID 88 (N): CB 37.400 37.400 38.376 -0.975 RESID 88 (N): H 8.280 8.280 8.090 0.190 RESID 89 (L): N 121.940 121.940 121.678 0.262 RESID 89 (L): HA 4.070 4.070 3.908 0.162 RESID 89 (L): CA 57.580 57.580 59.072 -1.492 RESID 89 (L): CB 40.490 40.490 41.558 -1.068 RESID 89 (L): H 7.790 7.790 8.242 -0.452 RESID 90 (W): N 119.220 119.220 119.387 -0.167 RESID 90 (W): CA 59.120 59.120 60.274 -1.154 RESID 90 (W): CB 28.800 28.800 28.594 0.206 RESID 90 (W): H 7.850 7.850 8.180 -0.330 RESID 91 (L): N 117.870 117.870 121.028 -3.158 RESID 91 (L): CA 57.300 57.300 58.458 -1.158 RESID 91 (L): CB 40.610 40.610 41.853 -1.243 RESID 91 (L): H 7.920 7.920 8.378 -0.458 RESID 92 (F): N 121.280 121.280 118.916 2.364 RESID 92 (F): CA 60.390 60.390 62.593 -2.203 RESID 92 (F): CB 37.980 37.980 38.778 -0.798 RESID 92 (F): H 7.860 7.860 8.400 -0.540 RESID 93 (L): N 119.860 119.860 119.772 0.088 RESID 93 (L): CA 56.860 56.860 57.525 -0.665 RESID 93 (L): CB 40.550 40.550 42.360 -1.810 RESID 93 (L): H 7.980 7.980 8.832 -0.852 RESID 94 (E): N 114.660 114.660 118.958 -4.298 RESID 94 (E): HA 3.810 3.810 4.140 -0.330 RESID 94 (E): CA 57.210 57.210 59.132 -1.922 RESID 94 (E): CB 28.470 28.470 29.826 -1.356 RESID 94 (E): H 7.890 7.890 8.040 -0.149 RESID 95 (T): N 108.260 108.260 111.215 -2.955 RESID 95 (T): CA 62.150 62.150 61.557 0.593 RESID 95 (T): CB 70.810 70.810 69.240 1.570 RESID 95 (T): H 7.690 7.690 7.592 0.098 RESID 96 (G): N 112.220 112.220 108.894 3.326 RESID 96 (G): CA 45.410 45.410 45.122 0.288 RESID 96 (G): H 8.240 8.240 7.423 0.817 RESID 97 (Q): N 117.950 117.950 120.267 -2.317 RESID 97 (Q): HA 4.200 4.200 4.332 -0.132 RESID 97 (Q): CA 54.430 54.430 55.659 -1.229 RESID 97 (Q): CB 29.910 29.910 29.780 0.130 RESID 97 (Q): H 7.640 7.640 8.377 -0.737 RESID 98 (L): N 123.810 123.810 123.147 0.663 RESID 98 (L): HA 4.360 4.360 4.470 -0.110 RESID 98 (L): CA 52.650 52.650 53.915 -1.265 RESID 98 (L): CB 40.460 40.460 40.911 -0.451 RESID 98 (L): H 8.270 8.270 8.293 -0.023 RESID 99 (P): CA 63.180 63.180 62.460 0.720 RESID 99 (P): CB 30.840 30.840 32.331 -1.491 RESID 100 (K): N 120.630 120.630 120.115 0.515 RESID 100 (K): CA 55.730 55.730 56.164 -0.434 RESID 100 (K): CB 32.280 32.280 33.983 -1.703 RESID 100 (K): H 8.090 8.090 8.541 -0.451 RESID 101 (D): N 120.920 120.920 123.673 -2.753 RESID 101 (D): HA 4.190 4.190 4.825 -0.635 RESID 101 (D): CA 54.000 54.000 53.841 0.159 RESID 101 (D): CB 40.330 40.330 42.779 -2.449 RESID 101 (D): H 8.190 8.190 8.495 -0.305 RESID 102 (R): N 122.210 122.210 122.607 -0.397 RESID 102 (R): CA 55.590 55.590 55.898 -0.308 RESID 102 (R): CB 29.630 29.630 31.755 -2.125 RESID 102 (R): H 8.130 8.130 8.587 -0.457 RESID 103 (S): N 117.230 117.230 117.280 -0.050 RESID 103 (S): HA 4.280 4.280 4.803 -0.523 RESID 103 (S): CA 58.470 58.470 58.170 0.300 RESID 103 (S): CB 63.080 63.080 64.541 -1.461 RESID 103 (S): H 8.290 8.290 8.202 0.088 RESID 104 (T): N 115.430 115.430 115.256 0.174 RESID 104 (T): CA 61.570 61.570 61.808 -0.238 RESID 104 (T): CB 69.030 69.030 71.936 -2.906 RESID 104 (T): H 8.020 8.020 8.188 -0.168 RESID 105 (D): N 122.780 122.780 120.069 2.711 RESID 105 (D): CA 54.210 54.210 54.579 -0.369 RESID 105 (D): CB 40.380 40.380 41.383 -1.004 RESID 105 (D): H 8.120 8.120 8.606 -0.486 RESID 106 (Q): N 120.960 120.960 120.421 0.539 RESID 106 (Q): CA 55.420 55.420 56.213 -0.793 RESID 106 (Q): CB 28.310 28.310 29.780 -1.470 RESID 106 (Q): H 8.140 8.140 7.932 0.208 RESID 107 (R): N 123.010 123.010 120.804 2.206 RESID 107 (R): HA 4.210 4.210 4.330 -0.120 RESID 107 (R): CA 55.560 55.560 56.212 -0.652 RESID 107 (R): CB 29.920 29.920 30.549 -0.629 RESID 107 (R): H 8.180 8.180 8.759 -0.579 N HA C CA CB H RESID 3 (N): -0.510 -0.651 ----- -0.874 -0.386 -0.320 RESID 4 (L): 2.175 -0.037 ----- -1.716 -0.799 0.039 RESID 5 (G): 1.075 ----- ----- 1.424 ----- 0.056 RESID 6 (L): -0.603 -0.485 ----- -0.541 -1.719 -0.155 RESID 7 (S): 0.011 -0.108 ----- -0.898 -0.784 0.099 RESID 8 (R): -0.163 0.056 ----- -1.942 -0.948 -0.597 RESID 9 (V): -0.850 0.596 ----- -1.998 -0.673 0.111 RESID 10 (D): -0.411 ----- ----- -2.838 -2.818 -0.189 RESID 11 (D): 0.723 ----- ----- -3.224 -2.973 -0.077 RESID 12 (A): -2.684 ----- ----- -0.827 6.156 0.036 RESID 13 (V): -1.662 0.420 ----- -0.052 -0.621 -0.131 RESID 14 (A): -0.602 -0.024 ----- -1.368 -0.393 0.255 RESID 15 (A): -0.481 ----- ----- -0.877 -0.616 -0.394 RESID 16 (K): -2.534 -0.111 ----- -1.299 -0.684 -0.269 RESID 17 (H): -3.789 -0.695 ----- -0.778 -2.194 -0.066 RESID 18 (P): ----- ----- ----- 0.859 -0.353 ----- RESID 19 (G): 0.315 ----- ----- -0.594 ----- 0.710 RESID 20 (L): -1.573 -0.245 ----- -0.212 ----- -0.251 RESID 21 (G): 0.632 ----- ----- -0.460 ----- -0.150 RESID 22 (E): 0.454 0.112 ----- -0.977 -1.460 -0.411 RESID 23 (Y): 0.753 ----- ----- -0.718 -0.674 0.469 RESID 24 (A): 0.068 0.104 ----- -0.994 ----- -0.285 RESID 25 (A): -0.624 ----- ----- -0.472 ----- -0.157 RESID 26 (C): -0.447 ----- ----- -1.281 -1.016 -0.054 RESID 27 (Q): -1.720 ----- ----- -3.151 ----- -0.204 RESID 28 (S): 0.139 -0.280 ----- -0.668 ----- -0.539 RESID 29 (H): 0.069 ----- ----- -1.919 -2.863 -0.370 RESID 30 (A): 0.342 ----- ----- -0.786 -0.734 -0.123 RESID 31 (F): -0.180 ----- ----- -2.014 -0.888 -0.149 RESID 32 (M): -0.321 -0.091 ----- -0.443 -1.085 -0.424 RESID 33 (K): -0.963 -0.152 ----- -0.750 -1.439 -0.482 RESID 34 (G): 1.460 ----- ----- -0.513 ----- -0.121 RESID 35 (V): 0.671 0.638 ----- -0.286 -1.307 -0.265 RESID 36 (F): -1.299 ----- ----- -0.558 -0.926 0.239 RESID 37 (T): 1.396 0.098 ----- -0.052 -0.682 -0.042 RESID 38 (F): 3.112 0.081 ----- 0.391 2.461 -0.241 RESID 39 (V): -2.140 0.436 ----- 0.372 0.191 -0.025 RESID 40 (T): -5.674 0.104 ----- -2.863 0.473 -0.151 RESID 41 (G): 4.324 ----- ----- 0.583 ----- 0.385 RESID 42 (T): -3.698 ----- ----- 2.788 2.522 -0.401 RESID 43 (G): -0.195 ----- ----- -0.327 ----- 0.289 RESID 44 (M): -0.704 0.099 ----- -1.317 -0.380 -0.568 RESID 45 (A): 0.005 ----- ----- -0.564 -0.352 0.294 RESID 46 (F): -0.842 -0.231 ----- -1.357 -0.220 -0.328 RESID 47 (G): -1.020 ----- ----- -0.625 ----- -0.200 RESID 48 (L): -0.957 -0.008 ----- -0.480 -1.175 -0.111 RESID 49 (Q): 0.584 -0.204 ----- -0.281 -1.068 -0.309 RESID 50 (M): -2.637 -0.290 ----- -0.955 -5.404 -0.409 RESID 51 (F): -0.377 ----- ----- -0.687 -0.779 -0.257 RESID 52 (I): 0.543 0.126 ----- -1.009 -1.110 -0.383 RESID 53 (Q): -2.636 ----- ----- -1.197 -0.244 -0.715 RESID 54 (R): -2.334 -0.188 ----- -1.736 -0.794 -0.394 RESID 55 (K): 0.449 -0.106 ----- -2.088 -1.230 0.268 RESID 56 (F): 0.666 ----- ----- -0.165 -0.846 -0.089 RESID 57 (P): ----- ----- ----- -1.310 -1.368 ----- RESID 58 (Y): 0.123 ----- ----- 0.791 1.092 -0.244 RESID 59 (P): ----- ----- ----- -1.621 1.077 ----- RESID 60 (L): 2.972 ----- ----- 0.716 -2.726 0.291 RESID 61 (Q): 1.111 ----- ----- -0.739 ----- -0.389 RESID 62 (W): -1.550 ----- ----- -1.153 0.031 -0.383 RESID 63 (S): -0.525 ----- ----- -1.135 ----- 0.083 RESID 64 (L): 0.957 ----- ----- -1.110 -1.231 -0.586 RESID 65 (L): -0.720 -0.137 ----- -0.820 -1.258 -1.349 RESID 66 (V): -2.514 0.231 ----- 0.275 -0.347 -0.232 RESID 67 (A): -2.275 -0.121 ----- -0.594 -0.879 -0.820 RESID 68 (V): -0.127 -0.001 ----- -0.976 -0.788 -0.076 RESID 69 (V): -0.087 0.511 ----- -0.298 0.215 -0.498 RESID 70 (A): 0.919 -0.297 ----- -0.448 -0.524 0.059 RESID 71 (G): -3.503 ----- ----- -0.720 ----- -0.137 RESID 72 (S): -0.142 ----- ----- -0.288 -0.133 -0.245 RESID 73 (V): -0.514 ----- ----- -0.435 -0.400 -0.210 RESID 74 (V): -0.670 ----- ----- -0.244 -0.117 -0.597 RESID 75 (S): -1.607 -0.102 ----- -0.966 -0.666 -0.113 RESID 76 (Y): -1.490 ----- ----- -1.543 -0.602 -0.641 RESID 77 (G): 0.933 ----- ----- -0.844 ----- -0.254 RESID 78 (V): 1.839 0.296 ----- -1.459 ----- -0.339 RESID 79 (T): -5.663 ----- ----- -3.442 0.283 -0.326 RESID 80 (R): -2.000 0.081 ----- -2.981 -0.877 -0.446 RESID 81 (V): -1.120 0.208 ----- -3.177 -0.025 -0.543 RESID 82 (E): 0.974 ----- ----- -3.282 -1.429 -0.572 RESID 83 (S): 0.337 ----- ----- -2.065 0.562 0.045 RESID 84 (E): 1.198 0.138 ----- -2.199 -1.369 0.434 RESID 85 (K): -1.229 0.167 ----- -1.503 -0.976 0.001 RESID 86 (C): -0.506 ----- ----- -3.043 0.214 -0.333 RESID 87 (N): 1.469 -0.248 ----- -0.665 -0.273 -0.100 RESID 88 (N): -1.504 -0.258 ----- -0.799 -0.975 0.190 RESID 89 (L): 0.262 0.162 ----- -1.492 -1.068 -0.452 RESID 90 (W): -0.167 ----- ----- -1.154 0.206 -0.330 RESID 91 (L): -3.158 ----- ----- -1.158 -1.243 -0.458 RESID 92 (F): 2.364 ----- ----- -2.203 -0.798 -0.540 RESID 93 (L): 0.088 ----- ----- -0.665 -1.810 -0.852 RESID 94 (E): -4.298 -0.330 ----- -1.922 -1.356 -0.149 RESID 95 (T): -2.955 ----- ----- 0.593 1.570 0.098 RESID 96 (G): 3.326 ----- ----- 0.288 ----- 0.817 RESID 97 (Q): -2.317 -0.132 ----- -1.229 0.130 -0.737 RESID 98 (L): 0.663 -0.110 ----- -1.265 -0.451 -0.023 RESID 99 (P): ----- ----- ----- 0.720 -1.491 ----- RESID 100 (K): 0.515 ----- ----- -0.434 -1.703 -0.451 RESID 101 (D): -2.753 -0.635 ----- 0.159 -2.449 -0.305 RESID 102 (R): -0.397 ----- ----- -0.308 -2.125 -0.457 RESID 103 (S): -0.050 -0.523 ----- 0.300 -1.461 0.088 RESID 104 (T): 0.174 ----- ----- -0.238 -2.906 -0.168 RESID 105 (D): 2.711 ----- ----- -0.369 -1.004 -0.486 RESID 106 (Q): 0.539 ----- ----- -0.793 -1.470 0.208 RESID 107 (R): 2.206 -0.120 ----- -0.652 -0.629 -0.579 DATA CS_STAT_INFO N RMS: 1.804 ppm Count: 102 Average Difference: 0.424 +/- 1.762 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 70 Average Difference: 0.021 +/- 0.272 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: 1.373 ppm Count: 106 Average Difference: 0.907 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 88 Average Difference: 0.741 +/- 1.329 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 102 Average Difference: 0.205 +/- 0.329 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 123.035 -1.445 RESID 2 (V): CA 61.600 61.600 61.716 -0.116 RESID 2 (V): CB 31.900 31.900 33.402 -1.502 RESID 2 (V): H 8.010 8.010 7.917 0.093 RESID 3 (N): N 122.520 122.520 123.116 -0.596 RESID 3 (N): HA 4.020 4.020 4.721 -0.701 RESID 3 (N): CA 52.640 52.640 54.667 -2.027 RESID 3 (N): CB 38.330 38.330 39.119 -0.789 RESID 3 (N): H 8.360 8.360 8.651 -0.291 RESID 4 (L): N 123.830 123.830 120.265 3.565 RESID 4 (L): HA 4.220 4.220 4.499 -0.279 RESID 4 (L): CA 54.620 54.620 55.245 -0.625 RESID 4 (L): CB 41.680 41.680 42.701 -1.021 RESID 4 (L): H 8.220 8.220 7.585 0.635 RESID 5 (G): N 106.810 106.810 109.133 -2.323 RESID 5 (G): CA 45.800 45.800 43.871 1.929 RESID 5 (G): H 8.030 8.030 7.740 0.290 RESID 6 (L): N 120.820 120.820 121.272 -0.452 RESID 6 (L): HA 4.050 4.050 4.118 -0.068 RESID 6 (L): CA 55.990 55.990 58.123 -2.133 RESID 6 (L): CB 40.800 40.800 41.847 -1.047 RESID 6 (L): H 8.030 8.030 8.617 -0.587 RESID 7 (S): N 115.540 115.540 114.474 1.066 RESID 7 (S): HA 4.100 4.100 4.174 -0.074 RESID 7 (S): CA 60.580 60.580 61.389 -0.809 RESID 7 (S): CB 62.060 62.060 61.822 0.238 RESID 7 (S): H 8.360 8.360 8.309 0.051 RESID 8 (R): N 120.690 120.690 122.591 -1.901 RESID 8 (R): HA 4.160 4.160 4.287 -0.127 RESID 8 (R): CA 57.350 57.350 58.792 -1.442 RESID 8 (R): CB 29.230 29.230 29.843 -0.613 RESID 8 (R): H 7.830 7.830 8.115 -0.285 RESID 9 (V): N 119.330 119.330 119.505 -0.175 RESID 9 (V): HA 4.170 4.170 3.711 0.459 RESID 9 (V): CA 64.720 64.720 66.650 -1.930 RESID 9 (V): CB 30.900 30.900 31.038 -0.138 RESID 9 (V): H 7.620 7.620 8.678 -1.058 RESID 10 (D): N 119.520 119.520 120.640 -1.120 RESID 10 (D): CA 54.960 54.960 57.605 -2.645 RESID 10 (D): CB 37.800 37.800 40.274 -2.474 RESID 10 (D): H 8.180 8.180 8.435 -0.255 RESID 11 (D): N 121.550 121.550 120.550 1.000 RESID 11 (D): CA 54.440 54.440 57.009 -2.569 RESID 11 (D): CB 37.840 37.840 40.392 -2.552 RESID 11 (D): H 7.950 7.950 8.046 -0.096 RESID 12 (A): N 120.220 120.220 123.367 -3.147 RESID 12 (A): CA 54.370 54.370 55.153 -0.783 RESID 12 (A): CB 24.730 24.730 18.530 6.200 RESID 12 (A): H 8.090 8.090 8.098 -0.008 RESID 13 (V): N 116.910 116.910 117.870 -0.960 RESID 13 (V): HA 4.140 4.140 3.700 0.440 RESID 13 (V): CA 64.900 64.900 64.906 -0.006 RESID 13 (V): CB 31.000 31.000 31.873 -0.873 RESID 13 (V): H 7.980 7.980 8.078 -0.098 RESID 14 (A): N 122.200 122.200 122.537 -0.337 RESID 14 (A): HA 4.020 4.020 4.042 -0.022 RESID 14 (A): CA 53.800 53.800 55.069 -1.269 RESID 14 (A): CB 17.790 17.790 18.099 -0.309 RESID 14 (A): H 8.030 8.030 7.877 0.153 RESID 15 (A): N 118.600 118.600 119.947 -1.347 RESID 15 (A): CA 53.230 53.230 53.959 -0.729 RESID 15 (A): CB 18.010 18.010 18.542 -0.532 RESID 15 (A): H 7.530 7.530 8.105 -0.576 RESID 16 (K): N 115.820 115.820 116.116 -0.296 RESID 16 (K): HA 4.080 4.080 4.251 -0.171 RESID 16 (K): CA 55.670 55.670 56.677 -1.007 RESID 16 (K): CB 32.640 32.640 32.826 -0.186 RESID 16 (K): H 7.490 7.490 7.392 0.098 RESID 17 (H): N 116.790 116.790 119.365 -2.575 RESID 17 (H): HA 4.100 4.100 4.853 -0.753 RESID 17 (H): CA 52.820 52.820 52.851 -0.031 RESID 17 (H): CB 28.400 28.400 30.541 -2.141 RESID 17 (H): H 8.130 8.130 7.585 0.545 RESID 18 (P): CA 63.800 63.800 62.218 1.583 RESID 18 (P): CB 30.800 30.800 32.736 -1.936 RESID 19 (G): N 110.260 110.260 107.800 2.460 RESID 19 (G): CA 45.490 45.490 44.930 0.560 RESID 19 (G): H 8.730 8.730 8.299 0.431 RESID 20 (L): N 122.650 122.650 125.313 -2.663 RESID 20 (L): HA 4.090 4.090 4.112 -0.022 RESID 20 (L): CA 57.060 57.060 58.075 -1.015 RESID 20 (L): H 7.980 7.980 8.631 -0.651 RESID 21 (G): N 107.000 107.000 105.577 1.423 RESID 21 (G): CA 46.710 46.710 47.396 -0.686 RESID 21 (G): H 8.570 8.570 8.322 0.248 RESID 22 (E): N 121.610 121.610 121.987 -0.377 RESID 22 (E): HA 3.990 3.990 4.147 -0.157 RESID 22 (E): CA 58.280 58.280 59.028 -0.748 RESID 22 (E): CB 28.010 28.010 29.414 -1.404 RESID 22 (E): H 8.100 8.100 8.628 -0.528 RESID 23 (Y): N 120.870 120.870 121.277 -0.407 RESID 23 (Y): CA 60.380 60.380 61.166 -0.785 RESID 23 (Y): CB 37.750 37.750 38.209 -0.459 RESID 23 (Y): H 7.910 7.910 8.986 -1.076 RESID 24 (A): N 121.420 121.420 121.657 -0.237 RESID 24 (A): HA 4.140 4.140 3.546 0.594 RESID 24 (A): CA 54.260 54.260 54.857 -0.597 RESID 24 (A): H 8.410 8.410 8.251 0.159 RESID 25 (A): N 120.220 120.220 121.426 -1.206 RESID 25 (A): CA 54.370 54.370 55.301 -0.931 RESID 25 (A): H 8.090 8.090 8.160 -0.070 RESID 26 (C): N 116.760 116.760 116.476 0.284 RESID 26 (C): CA 61.180 61.180 64.197 -3.017 RESID 26 (C): CB 26.390 26.390 26.927 -0.537 RESID 26 (C): H 7.950 7.950 8.566 -0.616 RESID 27 (Q): N 118.690 118.690 121.180 -2.490 RESID 27 (Q): CA 55.970 55.970 59.737 -3.767 RESID 27 (Q): H 8.060 8.060 8.226 -0.166 RESID 28 (S): N 115.490 115.490 115.842 -0.352 RESID 28 (S): HA 3.990 3.990 4.133 -0.143 RESID 28 (S): CA 61.110 61.110 62.187 -1.077 RESID 28 (S): H 7.980 7.980 8.419 -0.439 RESID 29 (H): N 120.880 120.880 121.002 -0.122 RESID 29 (H): CA 58.190 58.190 59.910 -1.720 RESID 29 (H): CB 27.460 27.460 30.047 -2.587 RESID 29 (H): H 8.180 8.180 8.320 -0.140 RESID 30 (A): N 122.920 122.920 121.718 1.202 RESID 30 (A): CA 54.560 54.560 55.161 -0.601 RESID 30 (A): CB 17.490 17.490 18.330 -0.840 RESID 30 (A): H 8.040 8.040 8.411 -0.371 RESID 31 (F): N 119.340 119.340 119.930 -0.590 RESID 31 (F): CA 60.370 60.370 61.549 -1.179 RESID 31 (F): CB 38.520 38.520 39.413 -0.893 RESID 31 (F): H 8.230 8.230 8.712 -0.482 RESID 32 (M): N 118.110 118.110 120.394 -2.284 RESID 32 (M): HA 4.050 4.050 4.120 -0.070 RESID 32 (M): CA 58.280 58.280 59.505 -1.225 RESID 32 (M): CB 31.090 31.090 32.348 -1.258 RESID 32 (M): H 8.120 8.120 8.584 -0.464 RESID 33 (K): N 119.040 119.040 119.505 -0.465 RESID 33 (K): HA 3.930 3.930 4.123 -0.193 RESID 33 (K): CA 59.040 59.040 59.719 -0.679 RESID 33 (K): CB 30.990 30.990 32.640 -1.650 RESID 33 (K): H 7.970 7.970 8.369 -0.399 RESID 34 (G): N 108.840 108.840 107.932 0.908 RESID 34 (G): CA 46.610 46.610 47.197 -0.587 RESID 34 (G): H 8.030 8.030 8.597 -0.567 RESID 35 (V): N 122.910 122.910 122.749 0.161 RESID 35 (V): HA 4.220 4.220 3.772 0.448 RESID 35 (V): CA 66.310 66.310 64.935 1.375 RESID 35 (V): CB 30.560 30.560 31.268 -0.709 RESID 35 (V): H 8.090 8.090 8.203 -0.113 RESID 36 (F): N 120.020 120.020 121.075 -1.055 RESID 36 (F): CA 61.350 61.350 61.748 -0.398 RESID 36 (F): CB 38.090 38.090 38.799 -0.709 RESID 36 (F): H 8.350 8.350 8.344 0.006 RESID 37 (T): N 116.980 116.980 115.890 1.090 RESID 37 (T): HA 4.050 4.050 3.667 0.383 RESID 37 (T): CA 66.000 66.000 66.555 -0.555 RESID 37 (T): CB 68.270 68.270 68.857 -0.587 RESID 37 (T): H 8.520 8.520 8.139 0.381 RESID 38 (F): N 123.090 123.090 119.293 3.797 RESID 38 (F): HA 4.360 4.360 4.217 0.143 RESID 38 (F): CA 61.140 61.140 60.557 0.583 RESID 38 (F): CB 41.200 41.200 39.315 1.885 RESID 38 (F): H 8.010 8.010 7.881 0.129 RESID 39 (V): N 117.280 117.280 118.811 -1.531 RESID 39 (V): HA 4.210 4.210 3.645 0.565 RESID 39 (V): CA 66.000 66.000 66.311 -0.311 RESID 39 (V): CB 30.860 30.860 31.428 -0.568 RESID 39 (V): H 8.530 8.530 8.573 -0.043 RESID 40 (T): N 109.470 109.470 113.839 -4.369 RESID 40 (T): HA 4.060 4.060 4.134 -0.074 RESID 40 (T): CA 63.390 63.390 63.563 -0.173 RESID 40 (T): CB 68.650 68.650 68.074 0.576 RESID 40 (T): H 7.700 7.700 7.813 -0.113 RESID 41 (G): N 110.770 110.770 108.814 1.956 RESID 41 (G): CA 45.580 45.580 44.778 0.802 RESID 41 (G): H 7.700 7.700 7.644 0.056 RESID 42 (T): N 114.520 114.520 114.779 -0.259 RESID 42 (T): CA 63.300 63.300 63.191 0.109 RESID 42 (T): CB 69.490 69.490 67.470 2.020 RESID 42 (T): H 7.720 7.720 7.370 0.350 RESID 43 (G): N 109.540 109.540 108.922 0.618 RESID 43 (G): CA 46.250 46.250 45.996 0.254 RESID 43 (G): H 8.110 8.110 8.494 -0.384 RESID 44 (M): N 120.240 120.240 121.107 -0.867 RESID 44 (M): HA 4.100 4.100 4.008 0.092 RESID 44 (M): CA 57.700 57.700 58.563 -0.863 RESID 44 (M): CB 32.030 32.030 32.621 -0.591 RESID 44 (M): H 7.730 7.730 7.971 -0.241 RESID 45 (A): N 121.560 121.560 121.330 0.230 RESID 45 (A): CA 54.440 54.440 55.100 -0.660 RESID 45 (A): CB 17.400 17.400 17.792 -0.392 RESID 45 (A): H 7.950 7.950 7.723 0.227 RESID 46 (F): N 118.260 118.260 119.001 -0.741 RESID 46 (F): HA 3.930 3.930 4.175 -0.245 RESID 46 (F): CA 59.820 59.820 61.412 -1.592 RESID 46 (F): CB 38.260 38.260 38.739 -0.479 RESID 46 (F): H 7.860 7.860 8.366 -0.506 RESID 47 (G): N 107.300 107.300 107.993 -0.693 RESID 47 (G): CA 46.560 46.560 47.150 -0.590 RESID 47 (G): H 8.200 8.200 8.486 -0.286 RESID 48 (L): N 121.920 121.920 123.795 -1.875 RESID 48 (L): HA 4.040 4.040 4.020 0.020 RESID 48 (L): CA 57.580 57.580 58.316 -0.736 RESID 48 (L): CB 40.790 40.790 41.891 -1.101 RESID 48 (L): H 8.180 8.180 8.439 -0.259 RESID 49 (Q): N 118.270 118.270 118.176 0.094 RESID 49 (Q): HA 3.830 3.830 3.965 -0.135 RESID 49 (Q): CA 58.880 58.880 58.535 0.345 RESID 49 (Q): CB 27.240 27.240 28.308 -1.067 RESID 49 (Q): H 8.080 8.080 8.276 -0.196 RESID 50 (M): N 117.630 117.630 121.543 -3.913 RESID 50 (M): HA 4.010 4.010 4.324 -0.314 RESID 50 (M): CA 57.730 57.730 59.002 -1.272 RESID 50 (M): CB 27.160 27.160 32.836 -5.676 RESID 50 (M): H 7.880 7.880 8.092 -0.212 RESID 51 (F): N 119.550 119.550 119.476 0.074 RESID 51 (F): CA 60.850 60.850 61.952 -1.102 RESID 51 (F): CB 38.720 38.720 39.373 -0.653 RESID 51 (F): H 7.890 7.890 8.498 -0.608 RESID 52 (I): N 117.950 117.950 118.563 -0.613 RESID 52 (I): HA 4.050 4.050 3.773 0.277 RESID 52 (I): CA 63.560 63.560 65.037 -1.477 RESID 52 (I): CB 36.810 36.810 38.068 -1.258 RESID 52 (I): H 8.110 8.110 8.127 -0.017 RESID 53 (Q): N 117.360 117.360 118.346 -0.986 RESID 53 (Q): CA 57.200 57.200 58.201 -1.001 RESID 53 (Q): CB 27.870 27.870 28.360 -0.490 RESID 53 (Q): H 7.930 7.930 8.350 -0.420 RESID 54 (R): N 116.840 116.840 118.378 -1.538 RESID 54 (R): HA 3.950 3.950 4.184 -0.234 RESID 54 (R): CA 56.480 56.480 57.606 -1.126 RESID 54 (R): CB 28.970 28.970 29.859 -0.889 RESID 54 (R): H 7.540 7.540 7.828 -0.288 RESID 55 (K): N 117.900 117.900 117.957 -0.057 RESID 55 (K): HA 4.080 4.080 4.240 -0.160 RESID 55 (K): CA 55.030 55.030 56.618 -1.588 RESID 55 (K): CB 32.010 32.010 32.706 -0.696 RESID 55 (K): H 7.660 7.660 7.216 0.444 RESID 56 (F): N 121.060 121.060 121.334 -0.274 RESID 56 (F): CA 55.190 55.190 55.144 0.046 RESID 56 (F): CB 38.970 38.970 39.568 -0.598 RESID 56 (F): H 8.080 8.080 7.807 0.273 RESID 57 (P): CA 62.390 62.390 63.415 -1.025 RESID 57 (P): CB 30.580 30.580 31.555 -0.975 RESID 58 (Y): N 120.240 120.240 119.943 0.297 RESID 58 (Y): CA 55.770 55.770 55.650 0.120 RESID 58 (Y): CB 40.220 40.220 38.790 1.430 RESID 58 (Y): H 7.700 7.700 7.896 -0.196 RESID 59 (P): CA 62.130 62.130 63.938 -1.808 RESID 59 (P): CB 33.340 33.340 32.223 1.117 RESID 60 (L): N 122.210 122.210 120.178 2.032 RESID 60 (L): CA 54.250 54.250 54.184 0.065 RESID 60 (L): CB 41.470 41.470 43.374 -1.904 RESID 60 (L): H 7.880 7.880 7.861 0.019 RESID 61 (Q): N 122.470 122.470 120.280 2.190 RESID 61 (Q): CA 54.170 54.170 54.946 -0.776 RESID 61 (Q): H 7.970 7.970 8.346 -0.376 RESID 62 (W): N 124.590 124.590 125.335 -0.745 RESID 62 (W): CA 59.830 59.830 61.572 -1.742 RESID 62 (W): CB 28.800 28.800 29.323 -0.523 RESID 62 (W): H 8.240 8.240 8.744 -0.504 RESID 63 (S): N 113.320 113.320 115.122 -1.802 RESID 63 (S): CA 61.100 61.100 61.174 -0.074 RESID 63 (S): H 8.410 8.410 8.359 0.051 RESID 64 (L): N 123.230 123.230 121.974 1.256 RESID 64 (L): CA 56.880 56.880 57.682 -0.802 RESID 64 (L): CB 40.830 40.830 41.927 -1.097 RESID 64 (L): H 7.230 7.230 7.883 -0.653 RESID 65 (L): N 119.400 119.400 120.405 -1.005 RESID 65 (L): HA 3.890 3.890 4.047 -0.157 RESID 65 (L): CA 57.580 57.580 58.233 -0.653 RESID 65 (L): CB 40.710 40.710 41.618 -0.908 RESID 65 (L): H 7.510 7.510 8.554 -1.044 RESID 66 (V): N 116.950 116.950 119.065 -2.115 RESID 66 (V): HA 3.960 3.960 3.688 0.272 RESID 66 (V): CA 66.260 66.260 65.515 0.745 RESID 66 (V): CB 30.570 30.570 31.074 -0.504 RESID 66 (V): H 7.950 7.950 8.361 -0.411 RESID 67 (A): N 120.650 120.650 122.546 -1.896 RESID 67 (A): HA 4.000 4.000 4.073 -0.073 RESID 67 (A): CA 54.780 54.780 55.096 -0.316 RESID 67 (A): CB 17.440 17.440 18.427 -0.987 RESID 67 (A): H 7.450 7.450 8.151 -0.701 RESID 68 (V): N 118.440 118.440 119.009 -0.569 RESID 68 (V): HA 3.750 3.750 3.750 0.000 RESID 68 (V): CA 65.250 65.250 65.481 -0.231 RESID 68 (V): CB 30.850 30.850 31.420 -0.570 RESID 68 (V): H 7.960 7.960 7.907 0.053 RESID 69 (V): N 120.800 120.800 120.732 0.068 RESID 69 (V): HA 4.220 4.220 3.596 0.624 RESID 69 (V): CA 66.020 66.020 66.992 -0.972 RESID 69 (V): CB 30.850 30.850 30.865 -0.015 RESID 69 (V): H 8.080 8.080 8.537 -0.458 RESID 70 (A): N 121.740 121.740 120.639 1.101 RESID 70 (A): HA 3.920 3.920 4.240 -0.320 RESID 70 (A): CA 54.920 54.920 55.281 -0.361 RESID 70 (A): CB 17.620 17.620 18.070 -0.449 RESID 70 (A): H 8.660 8.660 8.501 0.159 RESID 71 (G): N 103.450 103.450 107.430 -3.980 RESID 71 (G): CA 46.300 46.300 47.057 -0.757 RESID 71 (G): H 8.010 8.010 8.041 -0.031 RESID 72 (S): N 118.160 118.160 117.043 1.117 RESID 72 (S): CA 61.260 61.260 61.823 -0.563 RESID 72 (S): CB 62.870 62.870 63.143 -0.273 RESID 72 (S): H 7.870 7.870 8.206 -0.336 RESID 73 (V): N 121.340 121.340 121.812 -0.472 RESID 73 (V): CA 65.750 65.750 66.318 -0.568 RESID 73 (V): CB 30.740 30.740 30.942 -0.202 RESID 73 (V): H 8.050 8.050 8.230 -0.180 RESID 74 (V): N 118.680 118.680 119.166 -0.486 RESID 74 (V): CA 65.770 65.770 66.820 -1.050 RESID 74 (V): CB 30.740 30.740 30.641 0.099 RESID 74 (V): H 7.880 7.880 8.658 -0.778 RESID 75 (S): N 114.750 114.750 116.664 -1.914 RESID 75 (S): HA 4.100 4.100 4.233 -0.133 RESID 75 (S): CA 60.870 60.870 62.414 -1.544 RESID 75 (S): CB 62.340 62.340 63.108 -0.768 RESID 75 (S): H 7.870 7.870 8.046 -0.176 RESID 76 (Y): N 121.110 121.110 122.659 -1.549 RESID 76 (Y): CA 60.050 60.050 61.836 -1.786 RESID 76 (Y): CB 37.980 37.980 38.690 -0.710 RESID 76 (Y): H 7.860 7.860 8.683 -0.823 RESID 77 (G): N 107.300 107.300 106.737 0.563 RESID 77 (G): CA 46.560 46.560 47.350 -0.790 RESID 77 (G): H 8.200 8.200 8.614 -0.414 RESID 78 (V): N 119.470 119.470 121.665 -2.195 RESID 78 (V): HA 4.170 4.170 3.638 0.532 RESID 78 (V): CA 64.650 64.650 66.284 -1.634 RESID 78 (V): H 8.140 8.140 8.620 -0.480 RESID 79 (T): N 112.100 112.100 116.713 -4.613 RESID 79 (T): CA 63.460 63.460 66.924 -3.465 RESID 79 (T): CB 68.650 68.650 68.438 0.212 RESID 79 (T): H 7.640 7.640 7.995 -0.355 RESID 80 (R): N 120.770 120.770 121.925 -1.155 RESID 80 (R): HA 4.160 4.160 4.048 0.112 RESID 80 (R): CA 56.790 56.790 59.834 -3.044 RESID 80 (R): CB 29.430 29.430 30.198 -0.768 RESID 80 (R): H 7.680 7.680 7.978 -0.298 RESID 81 (V): N 118.370 118.370 119.383 -1.013 RESID 81 (V): HA 3.920 3.920 3.717 0.203 RESID 81 (V): CA 63.340 63.340 65.974 -2.634 RESID 81 (V): CB 31.260 31.260 31.362 -0.102 RESID 81 (V): H 7.730 7.730 8.244 -0.514 RESID 82 (E): N 120.620 120.620 119.627 0.993 RESID 82 (E): CA 56.320 56.320 59.282 -2.962 RESID 82 (E): CB 27.930 27.930 29.387 -1.456 RESID 82 (E): H 7.920 7.920 8.505 -0.585 RESID 83 (S): N 116.240 116.240 115.656 0.584 RESID 83 (S): CA 59.250 59.250 61.754 -2.504 RESID 83 (S): CB 63.160 63.160 62.849 0.311 RESID 83 (S): H 7.960 7.960 7.968 -0.008 RESID 84 (E): N 123.280 123.280 122.333 0.947 RESID 84 (E): HA 4.080 4.080 3.953 0.127 RESID 84 (E): CA 57.860 57.860 59.965 -2.105 RESID 84 (E): CB 28.190 28.190 29.678 -1.488 RESID 84 (E): H 8.470 8.470 8.181 0.289 RESID 85 (K): N 118.650 118.650 119.862 -1.212 RESID 85 (K): HA 4.100 4.100 4.076 0.024 RESID 85 (K): CA 57.780 57.780 59.390 -1.610 RESID 85 (K): CB 31.380 31.380 32.476 -1.096 RESID 85 (K): H 7.940 7.940 8.104 -0.164 RESID 86 (C): N 117.070 117.070 118.279 -1.209 RESID 86 (C): CA 60.910 60.910 61.721 -0.811 RESID 86 (C): CB 26.740 26.740 26.199 0.541 RESID 86 (C): H 7.840 7.840 8.123 -0.283 RESID 87 (N): N 119.370 119.370 119.763 -0.393 RESID 87 (N): HA 4.130 4.130 4.403 -0.273 RESID 87 (N): CA 55.750 55.750 56.694 -0.944 RESID 87 (N): CB 38.050 38.050 38.257 -0.207 RESID 87 (N): H 8.110 8.110 8.276 -0.166 RESID 88 (N): N 117.570 117.570 119.719 -2.149 RESID 88 (N): HA 4.280 4.280 4.618 -0.338 RESID 88 (N): CA 55.190 55.190 56.499 -1.309 RESID 88 (N): CB 37.400 37.400 38.447 -1.047 RESID 88 (N): H 8.280 8.280 8.289 -0.009 RESID 89 (L): N 121.940 121.940 121.539 0.401 RESID 89 (L): HA 4.070 4.070 3.904 0.166 RESID 89 (L): CA 57.580 57.580 58.683 -1.103 RESID 89 (L): CB 40.490 40.490 41.151 -0.661 RESID 89 (L): H 7.790 7.790 8.448 -0.658 RESID 90 (W): N 119.220 119.220 120.089 -0.869 RESID 90 (W): CA 59.120 59.120 59.941 -0.822 RESID 90 (W): CB 28.800 28.800 29.691 -0.891 RESID 90 (W): H 7.850 7.850 8.487 -0.637 RESID 91 (L): N 117.870 117.870 121.257 -3.387 RESID 91 (L): CA 57.300 57.300 58.087 -0.788 RESID 91 (L): CB 40.610 40.610 41.112 -0.502 RESID 91 (L): H 7.920 7.920 8.436 -0.516 RESID 92 (F): N 121.280 121.280 118.357 2.923 RESID 92 (F): CA 60.390 60.390 62.001 -1.611 RESID 92 (F): CB 37.980 37.980 38.216 -0.236 RESID 92 (F): H 7.860 7.860 8.664 -0.804 RESID 93 (L): N 119.860 119.860 121.126 -1.266 RESID 93 (L): CA 56.860 56.860 57.925 -1.065 RESID 93 (L): CB 40.550 40.550 41.467 -0.917 RESID 93 (L): H 7.980 7.980 8.561 -0.581 RESID 94 (E): N 114.660 114.660 116.444 -1.784 RESID 94 (E): HA 3.810 3.810 4.016 -0.206 RESID 94 (E): CA 57.210 57.210 59.039 -1.829 RESID 94 (E): CB 28.470 28.470 29.558 -1.088 RESID 94 (E): H 7.890 7.890 8.495 -0.605 RESID 95 (T): N 108.260 108.260 111.472 -3.212 RESID 95 (T): CA 62.150 62.150 62.943 -0.792 RESID 95 (T): CB 70.810 70.810 68.909 1.901 RESID 95 (T): H 7.690 7.690 7.576 0.114 RESID 96 (G): N 112.220 112.220 110.138 2.082 RESID 96 (G): CA 45.410 45.410 45.914 -0.504 RESID 96 (G): H 8.240 8.240 8.178 0.062 RESID 97 (Q): N 117.950 117.950 119.655 -1.705 RESID 97 (Q): HA 4.200 4.200 4.312 -0.112 RESID 97 (Q): CA 54.430 54.430 55.677 -1.247 RESID 97 (Q): CB 29.910 29.910 29.624 0.286 RESID 97 (Q): H 7.640 7.640 7.948 -0.308 RESID 98 (L): N 123.810 123.810 125.292 -1.482 RESID 98 (L): HA 4.360 4.360 4.552 -0.192 RESID 98 (L): CA 52.650 52.650 53.210 -0.560 RESID 98 (L): CB 40.460 40.460 41.144 -0.684 RESID 98 (L): H 8.270 8.270 8.396 -0.126 RESID 99 (P): CA 63.180 63.180 61.939 1.241 RESID 99 (P): CB 30.840 30.840 32.532 -1.692 RESID 100 (K): N 120.630 120.630 118.792 1.838 RESID 100 (K): CA 55.730 55.730 58.251 -2.521 RESID 100 (K): CB 32.280 32.280 32.555 -0.275 RESID 100 (K): H 8.090 8.090 8.304 -0.214 RESID 101 (D): N 120.920 120.920 117.181 3.739 RESID 101 (D): HA 4.190 4.190 4.853 -0.663 RESID 101 (D): CA 54.000 54.000 53.366 0.634 RESID 101 (D): CB 40.330 40.330 42.589 -2.259 RESID 101 (D): H 8.190 8.190 8.091 0.099 RESID 102 (R): N 122.210 122.210 121.221 0.989 RESID 102 (R): CA 55.590 55.590 55.367 0.223 RESID 102 (R): CB 29.630 29.630 31.778 -2.148 RESID 102 (R): H 8.130 8.130 8.483 -0.353 RESID 103 (S): N 117.230 117.230 116.626 0.604 RESID 103 (S): HA 4.280 4.280 4.600 -0.320 RESID 103 (S): CA 58.470 58.470 58.381 0.089 RESID 103 (S): CB 63.080 63.080 64.471 -1.391 RESID 103 (S): H 8.290 8.290 8.584 -0.294 RESID 104 (T): N 115.430 115.430 116.906 -1.476 RESID 104 (T): CA 61.570 61.570 62.028 -0.458 RESID 104 (T): CB 69.030 69.030 70.022 -0.992 RESID 104 (T): H 8.020 8.020 8.022 -0.002 RESID 105 (D): N 122.780 122.780 122.981 -0.201 RESID 105 (D): CA 54.210 54.210 53.575 0.634 RESID 105 (D): CB 40.380 40.380 43.237 -2.857 RESID 105 (D): H 8.120 8.120 8.512 -0.392 RESID 106 (Q): N 120.960 120.960 119.187 1.773 RESID 106 (Q): CA 55.420 55.420 56.225 -0.805 RESID 106 (Q): CB 28.310 28.310 30.715 -2.405 RESID 106 (Q): H 8.140 8.140 8.604 -0.464 RESID 107 (R): N 123.010 123.010 122.736 0.274 RESID 107 (R): HA 4.210 4.210 4.628 -0.418 RESID 107 (R): CA 55.560 55.560 55.985 -0.425 RESID 107 (R): CB 29.920 29.920 31.687 -1.767 RESID 107 (R): H 8.180 8.180 8.495 -0.315 N HA C CA CB H RESID 3 (N): -0.596 -0.701 ----- -2.027 -0.789 -0.291 RESID 4 (L): 3.565 -0.279 ----- -0.625 -1.021 0.635 RESID 5 (G): -2.323 ----- ----- 1.929 ----- 0.290 RESID 6 (L): -0.452 -0.068 ----- -2.133 -1.047 -0.587 RESID 7 (S): 1.066 -0.074 ----- -0.809 0.238 0.051 RESID 8 (R): -1.901 -0.127 ----- -1.442 -0.613 -0.285 RESID 9 (V): -0.175 0.459 ----- -1.930 -0.138 -1.058 RESID 10 (D): -1.120 ----- ----- -2.645 -2.474 -0.255 RESID 11 (D): 1.000 ----- ----- -2.569 -2.552 -0.096 RESID 12 (A): -3.147 ----- ----- -0.783 6.200 -0.008 RESID 13 (V): -0.960 0.440 ----- -0.006 -0.873 -0.098 RESID 14 (A): -0.337 -0.022 ----- -1.269 -0.309 0.153 RESID 15 (A): -1.347 ----- ----- -0.729 -0.532 -0.576 RESID 16 (K): -0.296 -0.171 ----- -1.007 -0.186 0.098 RESID 17 (H): -2.575 -0.753 ----- -0.031 -2.141 0.545 RESID 18 (P): ----- ----- ----- 1.583 -1.936 ----- RESID 19 (G): 2.460 ----- ----- 0.560 ----- 0.431 RESID 20 (L): -2.663 -0.022 ----- -1.015 ----- -0.651 RESID 21 (G): 1.423 ----- ----- -0.686 ----- 0.248 RESID 22 (E): -0.377 -0.157 ----- -0.748 -1.404 -0.528 RESID 23 (Y): -0.407 ----- ----- -0.785 -0.459 -1.076 RESID 24 (A): -0.237 0.594 ----- -0.597 ----- 0.159 RESID 25 (A): -1.206 ----- ----- -0.931 ----- -0.070 RESID 26 (C): 0.284 ----- ----- -3.017 -0.537 -0.616 RESID 27 (Q): -2.490 ----- ----- -3.767 ----- -0.166 RESID 28 (S): -0.352 -0.143 ----- -1.077 ----- -0.439 RESID 29 (H): -0.122 ----- ----- -1.720 -2.587 -0.140 RESID 30 (A): 1.202 ----- ----- -0.601 -0.840 -0.371 RESID 31 (F): -0.590 ----- ----- -1.179 -0.893 -0.482 RESID 32 (M): -2.284 -0.070 ----- -1.225 -1.258 -0.464 RESID 33 (K): -0.465 -0.193 ----- -0.679 -1.650 -0.399 RESID 34 (G): 0.908 ----- ----- -0.587 ----- -0.567 RESID 35 (V): 0.161 0.448 ----- 1.375 -0.709 -0.113 RESID 36 (F): -1.055 ----- ----- -0.398 -0.709 0.006 RESID 37 (T): 1.090 0.383 ----- -0.555 -0.587 0.381 RESID 38 (F): 3.797 0.143 ----- 0.583 1.885 0.129 RESID 39 (V): -1.531 0.565 ----- -0.311 -0.568 -0.043 RESID 40 (T): -4.369 -0.074 ----- -0.173 0.576 -0.113 RESID 41 (G): 1.956 ----- ----- 0.802 ----- 0.056 RESID 42 (T): -0.259 ----- ----- 0.109 2.020 0.350 RESID 43 (G): 0.618 ----- ----- 0.254 ----- -0.384 RESID 44 (M): -0.867 0.092 ----- -0.863 -0.591 -0.241 RESID 45 (A): 0.230 ----- ----- -0.660 -0.392 0.227 RESID 46 (F): -0.741 -0.245 ----- -1.592 -0.479 -0.506 RESID 47 (G): -0.693 ----- ----- -0.590 ----- -0.286 RESID 48 (L): -1.875 0.020 ----- -0.736 -1.101 -0.259 RESID 49 (Q): 0.094 -0.135 ----- 0.345 -1.067 -0.196 RESID 50 (M): -3.913 -0.314 ----- -1.272 -5.676 -0.212 RESID 51 (F): 0.074 ----- ----- -1.102 -0.653 -0.608 RESID 52 (I): -0.613 0.277 ----- -1.477 -1.258 -0.017 RESID 53 (Q): -0.986 ----- ----- -1.001 -0.490 -0.420 RESID 54 (R): -1.538 -0.234 ----- -1.126 -0.889 -0.288 RESID 55 (K): -0.057 -0.160 ----- -1.588 -0.696 0.444 RESID 56 (F): -0.274 ----- ----- 0.046 -0.598 0.273 RESID 57 (P): ----- ----- ----- -1.025 -0.975 ----- RESID 58 (Y): 0.297 ----- ----- 0.120 1.430 -0.196 RESID 59 (P): ----- ----- ----- -1.808 1.117 ----- RESID 60 (L): 2.032 ----- ----- 0.065 -1.904 0.019 RESID 61 (Q): 2.190 ----- ----- -0.776 ----- -0.376 RESID 62 (W): -0.745 ----- ----- -1.742 -0.523 -0.504 RESID 63 (S): -1.802 ----- ----- -0.074 ----- 0.051 RESID 64 (L): 1.256 ----- ----- -0.802 -1.097 -0.653 RESID 65 (L): -1.005 -0.157 ----- -0.653 -0.908 -1.044 RESID 66 (V): -2.115 0.272 ----- 0.745 -0.504 -0.411 RESID 67 (A): -1.896 -0.073 ----- -0.316 -0.987 -0.701 RESID 68 (V): -0.569 0.000 ----- -0.231 -0.570 0.053 RESID 69 (V): 0.068 0.624 ----- -0.972 -0.015 -0.458 RESID 70 (A): 1.101 -0.320 ----- -0.361 -0.449 0.159 RESID 71 (G): -3.980 ----- ----- -0.757 ----- -0.031 RESID 72 (S): 1.117 ----- ----- -0.563 -0.273 -0.336 RESID 73 (V): -0.472 ----- ----- -0.568 -0.202 -0.180 RESID 74 (V): -0.486 ----- ----- -1.050 0.099 -0.778 RESID 75 (S): -1.914 -0.133 ----- -1.544 -0.768 -0.176 RESID 76 (Y): -1.549 ----- ----- -1.786 -0.710 -0.823 RESID 77 (G): 0.563 ----- ----- -0.790 ----- -0.414 RESID 78 (V): -2.195 0.532 ----- -1.634 ----- -0.480 RESID 79 (T): -4.613 ----- ----- -3.465 0.212 -0.355 RESID 80 (R): -1.155 0.112 ----- -3.044 -0.768 -0.298 RESID 81 (V): -1.013 0.203 ----- -2.634 -0.102 -0.514 RESID 82 (E): 0.993 ----- ----- -2.962 -1.456 -0.585 RESID 83 (S): 0.584 ----- ----- -2.504 0.311 -0.008 RESID 84 (E): 0.947 0.127 ----- -2.105 -1.488 0.289 RESID 85 (K): -1.212 0.024 ----- -1.610 -1.096 -0.164 RESID 86 (C): -1.209 ----- ----- -0.811 0.541 -0.283 RESID 87 (N): -0.393 -0.273 ----- -0.944 -0.207 -0.166 RESID 88 (N): -2.149 -0.338 ----- -1.309 -1.047 -0.009 RESID 89 (L): 0.401 0.166 ----- -1.103 -0.661 -0.658 RESID 90 (W): -0.869 ----- ----- -0.822 -0.891 -0.637 RESID 91 (L): -3.387 ----- ----- -0.788 -0.502 -0.516 RESID 92 (F): 2.923 ----- ----- -1.611 -0.236 -0.804 RESID 93 (L): -1.266 ----- ----- -1.065 -0.917 -0.581 RESID 94 (E): -1.784 -0.206 ----- -1.829 -1.088 -0.605 RESID 95 (T): -3.212 ----- ----- -0.792 1.901 0.114 RESID 96 (G): 2.082 ----- ----- -0.504 ----- 0.062 RESID 97 (Q): -1.705 -0.112 ----- -1.247 0.286 -0.308 RESID 98 (L): -1.482 -0.192 ----- -0.560 -0.684 -0.126 RESID 99 (P): ----- ----- ----- 1.241 -1.692 ----- RESID 100 (K): 1.838 ----- ----- -2.521 -0.275 -0.214 RESID 101 (D): 3.739 -0.663 ----- 0.634 -2.259 0.099 RESID 102 (R): 0.989 ----- ----- 0.223 -2.148 -0.353 RESID 103 (S): 0.604 -0.320 ----- 0.089 -1.391 -0.294 RESID 104 (T): -1.476 ----- ----- -0.458 -0.992 -0.002 RESID 105 (D): -0.201 ----- ----- 0.634 -2.857 -0.392 RESID 106 (Q): 1.773 ----- ----- -0.805 -2.405 -0.464 RESID 107 (R): 0.274 -0.418 ----- -0.425 -1.767 -0.315 DATA CS_STAT_INFO N RMS: 1.722 ppm Count: 102 Average Difference: 0.459 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 70 Average Difference: 0.035 +/- 0.294 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: 1.341 ppm Count: 106 Average Difference: 0.870 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.474 ppm Count: 88 Average Difference: 0.707 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 102 Average Difference: 0.232 +/- 0.348 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 123.154 -1.564 RESID 2 (V): CA 61.600 61.600 61.561 0.039 RESID 2 (V): CB 31.900 31.900 33.520 -1.619 RESID 2 (V): H 8.010 8.010 8.208 -0.198 RESID 3 (N): N 122.520 122.520 123.473 -0.953 RESID 3 (N): HA 4.020 4.020 5.055 -1.035 RESID 3 (N): CA 52.640 52.640 53.488 -0.848 RESID 3 (N): CB 38.330 38.330 39.826 -1.496 RESID 3 (N): H 8.360 8.360 8.255 0.105 RESID 4 (L): N 123.830 123.830 123.142 0.688 RESID 4 (L): HA 4.220 4.220 4.780 -0.560 RESID 4 (L): CA 54.620 54.620 54.587 0.033 RESID 4 (L): CB 41.680 41.680 44.020 -2.340 RESID 4 (L): H 8.220 8.220 8.693 -0.473 RESID 5 (G): N 106.810 106.810 111.612 -4.802 RESID 5 (G): CA 45.800 45.800 44.749 1.051 RESID 5 (G): H 8.030 8.030 8.267 -0.237 RESID 6 (L): N 120.820 120.820 121.524 -0.704 RESID 6 (L): HA 4.050 4.050 4.585 -0.535 RESID 6 (L): CA 55.990 55.990 56.876 -0.886 RESID 6 (L): CB 40.800 40.800 42.718 -1.918 RESID 6 (L): H 8.030 8.030 8.382 -0.352 RESID 7 (S): N 115.540 115.540 116.682 -1.142 RESID 7 (S): HA 4.100 4.100 4.258 -0.158 RESID 7 (S): CA 60.580 60.580 60.878 -0.298 RESID 7 (S): CB 62.060 62.060 62.215 -0.155 RESID 7 (S): H 8.360 8.360 8.416 -0.056 RESID 8 (R): N 120.690 120.690 120.902 -0.212 RESID 8 (R): HA 4.160 4.160 4.153 0.007 RESID 8 (R): CA 57.350 57.350 59.430 -2.080 RESID 8 (R): CB 29.230 29.230 30.195 -0.965 RESID 8 (R): H 7.830 7.830 8.436 -0.606 RESID 9 (V): N 119.330 119.330 119.713 -0.383 RESID 9 (V): HA 4.170 4.170 3.681 0.489 RESID 9 (V): CA 64.720 64.720 66.228 -1.508 RESID 9 (V): CB 30.900 30.900 31.502 -0.602 RESID 9 (V): H 7.620 7.620 7.584 0.036 RESID 10 (D): N 119.520 119.520 120.795 -1.275 RESID 10 (D): CA 54.960 54.960 57.814 -2.854 RESID 10 (D): CB 37.800 37.800 40.304 -2.504 RESID 10 (D): H 8.180 8.180 8.265 -0.085 RESID 11 (D): N 121.550 121.550 119.967 1.583 RESID 11 (D): CA 54.440 54.440 56.905 -2.465 RESID 11 (D): CB 37.840 37.840 41.230 -3.390 RESID 11 (D): H 7.950 7.950 8.303 -0.353 RESID 12 (A): N 120.220 120.220 122.682 -2.462 RESID 12 (A): CA 54.370 54.370 55.264 -0.894 RESID 12 (A): CB 24.730 24.730 18.549 6.181 RESID 12 (A): H 8.090 8.090 7.868 0.222 RESID 13 (V): N 116.910 116.910 115.668 1.242 RESID 13 (V): HA 4.140 4.140 3.708 0.432 RESID 13 (V): CA 64.900 64.900 66.033 -1.133 RESID 13 (V): CB 31.000 31.000 31.459 -0.459 RESID 13 (V): H 7.980 7.980 8.143 -0.163 RESID 14 (A): N 122.200 122.200 123.192 -0.992 RESID 14 (A): HA 4.020 4.020 4.156 -0.136 RESID 14 (A): CA 53.800 53.800 54.761 -0.961 RESID 14 (A): CB 17.790 17.790 18.543 -0.753 RESID 14 (A): H 8.030 8.030 7.926 0.104 RESID 15 (A): N 118.600 118.600 119.552 -0.952 RESID 15 (A): CA 53.230 53.230 54.297 -1.067 RESID 15 (A): CB 18.010 18.010 18.903 -0.893 RESID 15 (A): H 7.530 7.530 7.844 -0.314 RESID 16 (K): N 115.820 115.820 116.740 -0.920 RESID 16 (K): HA 4.080 4.080 4.247 -0.167 RESID 16 (K): CA 55.670 55.670 57.172 -1.502 RESID 16 (K): CB 32.640 32.640 33.881 -1.241 RESID 16 (K): H 7.490 7.490 7.759 -0.269 RESID 17 (H): N 116.790 116.790 118.714 -1.924 RESID 17 (H): HA 4.100 4.100 4.966 -0.867 RESID 17 (H): CA 52.820 52.820 53.555 -0.735 RESID 17 (H): CB 28.400 28.400 30.505 -2.105 RESID 17 (H): H 8.130 8.130 8.423 -0.293 RESID 18 (P): CA 63.800 63.800 63.916 -0.116 RESID 18 (P): CB 30.800 30.800 32.423 -1.623 RESID 19 (G): N 110.260 110.260 106.147 4.113 RESID 19 (G): CA 45.490 45.490 45.135 0.355 RESID 19 (G): H 8.730 8.730 8.171 0.559 RESID 20 (L): N 122.650 122.650 123.902 -1.252 RESID 20 (L): HA 4.090 4.090 4.585 -0.495 RESID 20 (L): CA 57.060 57.060 56.638 0.422 RESID 20 (L): H 7.980 7.980 8.405 -0.425 RESID 21 (G): N 107.000 107.000 106.895 0.105 RESID 21 (G): CA 46.710 46.710 47.647 -0.937 RESID 21 (G): H 8.570 8.570 8.258 0.312 RESID 22 (E): N 121.610 121.610 120.746 0.864 RESID 22 (E): HA 3.990 3.990 3.910 0.080 RESID 22 (E): CA 58.280 58.280 59.484 -1.204 RESID 22 (E): CB 28.010 28.010 29.151 -1.141 RESID 22 (E): H 8.100 8.100 8.584 -0.484 RESID 23 (Y): N 120.870 120.870 119.063 1.807 RESID 23 (Y): CA 60.380 60.380 61.406 -1.026 RESID 23 (Y): CB 37.750 37.750 38.150 -0.400 RESID 23 (Y): H 7.910 7.910 7.509 0.401 RESID 24 (A): N 121.420 121.420 122.028 -0.608 RESID 24 (A): HA 4.140 4.140 4.247 -0.107 RESID 24 (A): CA 54.260 54.260 54.841 -0.581 RESID 24 (A): H 8.410 8.410 8.365 0.045 RESID 25 (A): N 120.220 120.220 121.323 -1.103 RESID 25 (A): CA 54.370 54.370 54.632 -0.262 RESID 25 (A): H 8.090 8.090 8.271 -0.181 RESID 26 (C): N 116.760 116.760 117.360 -0.600 RESID 26 (C): CA 61.180 61.180 63.055 -1.875 RESID 26 (C): CB 26.390 26.390 27.479 -1.089 RESID 26 (C): H 7.950 7.950 8.185 -0.235 RESID 27 (Q): N 118.690 118.690 120.347 -1.657 RESID 27 (Q): CA 55.970 55.970 59.837 -3.866 RESID 27 (Q): H 8.060 8.060 8.310 -0.250 RESID 28 (S): N 115.490 115.490 115.734 -0.244 RESID 28 (S): HA 3.990 3.990 4.104 -0.114 RESID 28 (S): CA 61.110 61.110 61.747 -0.637 RESID 28 (S): H 7.980 7.980 8.333 -0.353 RESID 29 (H): N 120.880 120.880 122.097 -1.217 RESID 29 (H): CA 58.190 58.190 59.331 -1.141 RESID 29 (H): CB 27.460 27.460 29.417 -1.957 RESID 29 (H): H 8.180 8.180 8.381 -0.201 RESID 30 (A): N 122.920 122.920 122.963 -0.043 RESID 30 (A): CA 54.560 54.560 55.391 -0.831 RESID 30 (A): CB 17.490 17.490 18.268 -0.778 RESID 30 (A): H 8.040 8.040 8.048 -0.008 RESID 31 (F): N 119.340 119.340 119.369 -0.029 RESID 31 (F): CA 60.370 60.370 61.912 -1.542 RESID 31 (F): CB 38.520 38.520 39.213 -0.693 RESID 31 (F): H 8.230 8.230 8.359 -0.129 RESID 32 (M): N 118.110 118.110 118.589 -0.479 RESID 32 (M): HA 4.050 4.050 4.144 -0.094 RESID 32 (M): CA 58.280 58.280 59.150 -0.870 RESID 32 (M): CB 31.090 31.090 32.506 -1.416 RESID 32 (M): H 8.120 8.120 8.449 -0.329 RESID 33 (K): N 119.040 119.040 119.692 -0.652 RESID 33 (K): HA 3.930 3.930 4.006 -0.076 RESID 33 (K): CA 59.040 59.040 59.801 -0.761 RESID 33 (K): CB 30.990 30.990 32.455 -1.464 RESID 33 (K): H 7.970 7.970 8.541 -0.571 RESID 34 (G): N 108.840 108.840 107.394 1.446 RESID 34 (G): CA 46.610 46.610 47.317 -0.707 RESID 34 (G): H 8.030 8.030 8.279 -0.249 RESID 35 (V): N 122.910 122.910 122.601 0.309 RESID 35 (V): HA 4.220 4.220 3.692 0.528 RESID 35 (V): CA 66.310 66.310 67.000 -0.690 RESID 35 (V): CB 30.560 30.560 31.869 -1.309 RESID 35 (V): H 8.090 8.090 8.105 -0.015 RESID 36 (F): N 120.020 120.020 120.538 -0.518 RESID 36 (F): CA 61.350 61.350 62.850 -1.500 RESID 36 (F): CB 38.090 38.090 39.143 -1.053 RESID 36 (F): H 8.350 8.350 8.434 -0.084 RESID 37 (T): N 116.980 116.980 115.917 1.063 RESID 37 (T): HA 4.050 4.050 4.009 0.041 RESID 37 (T): CA 66.000 66.000 67.343 -1.343 RESID 37 (T): CB 68.270 68.270 68.920 -0.650 RESID 37 (T): H 8.520 8.520 8.341 0.179 RESID 38 (F): N 123.090 123.090 121.500 1.590 RESID 38 (F): HA 4.360 4.360 4.220 0.141 RESID 38 (F): CA 61.140 61.140 60.781 0.359 RESID 38 (F): CB 41.200 41.200 39.407 1.792 RESID 38 (F): H 8.010 8.010 7.989 0.021 RESID 39 (V): N 117.280 117.280 114.372 2.908 RESID 39 (V): HA 4.210 4.210 3.695 0.515 RESID 39 (V): CA 66.000 66.000 64.618 1.382 RESID 39 (V): CB 30.860 30.860 31.787 -0.927 RESID 39 (V): H 8.530 8.530 8.402 0.128 RESID 40 (T): N 109.470 109.470 115.702 -6.232 RESID 40 (T): HA 4.060 4.060 4.056 0.004 RESID 40 (T): CA 63.390 63.390 65.362 -1.972 RESID 40 (T): CB 68.650 68.650 69.202 -0.552 RESID 40 (T): H 7.700 7.700 8.010 -0.310 RESID 41 (G): N 110.770 110.770 108.153 2.617 RESID 41 (G): CA 45.580 45.580 46.148 -0.568 RESID 41 (G): H 7.700 7.700 8.396 -0.696 RESID 42 (T): N 114.520 114.520 112.987 1.533 RESID 42 (T): CA 63.300 63.300 61.066 2.234 RESID 42 (T): CB 69.490 69.490 68.338 1.152 RESID 42 (T): H 7.720 7.720 7.994 -0.274 RESID 43 (G): N 109.540 109.540 110.525 -0.985 RESID 43 (G): CA 46.250 46.250 46.642 -0.391 RESID 43 (G): H 8.110 8.110 8.602 -0.492 RESID 44 (M): N 120.240 120.240 120.159 0.081 RESID 44 (M): HA 4.100 4.100 4.200 -0.100 RESID 44 (M): CA 57.700 57.700 58.438 -0.738 RESID 44 (M): CB 32.030 32.030 31.497 0.533 RESID 44 (M): H 7.730 7.730 7.849 -0.119 RESID 45 (A): N 121.560 121.560 122.841 -1.281 RESID 45 (A): CA 54.440 54.440 54.685 -0.245 RESID 45 (A): CB 17.400 17.400 17.879 -0.479 RESID 45 (A): H 7.950 7.950 7.622 0.328 RESID 46 (F): N 118.260 118.260 118.253 0.007 RESID 46 (F): HA 3.930 3.930 4.241 -0.311 RESID 46 (F): CA 59.820 59.820 61.590 -1.770 RESID 46 (F): CB 38.260 38.260 38.702 -0.442 RESID 46 (F): H 7.860 7.860 7.793 0.067 RESID 47 (G): N 107.300 107.300 108.253 -0.953 RESID 47 (G): CA 46.560 46.560 47.123 -0.563 RESID 47 (G): H 8.200 8.200 8.730 -0.530 RESID 48 (L): N 121.920 121.920 122.982 -1.062 RESID 48 (L): HA 4.040 4.040 3.929 0.111 RESID 48 (L): CA 57.580 57.580 58.116 -0.536 RESID 48 (L): CB 40.790 40.790 41.972 -1.182 RESID 48 (L): H 8.180 8.180 8.293 -0.113 RESID 49 (Q): N 118.270 118.270 118.455 -0.185 RESID 49 (Q): HA 3.830 3.830 3.936 -0.106 RESID 49 (Q): CA 58.880 58.880 59.191 -0.311 RESID 49 (Q): CB 27.240 27.240 28.585 -1.345 RESID 49 (Q): H 8.080 8.080 8.127 -0.047 RESID 50 (M): N 117.630 117.630 119.832 -2.202 RESID 50 (M): HA 4.010 4.010 4.251 -0.241 RESID 50 (M): CA 57.730 57.730 58.029 -0.299 RESID 50 (M): CB 27.160 27.160 32.515 -5.355 RESID 50 (M): H 7.880 7.880 8.055 -0.175 RESID 51 (F): N 119.550 119.550 119.891 -0.341 RESID 51 (F): CA 60.850 60.850 62.191 -1.341 RESID 51 (F): CB 38.720 38.720 39.110 -0.390 RESID 51 (F): H 7.890 7.890 8.325 -0.435 RESID 52 (I): N 117.950 117.950 118.093 -0.143 RESID 52 (I): HA 4.050 4.050 3.737 0.313 RESID 52 (I): CA 63.560 63.560 64.668 -1.108 RESID 52 (I): CB 36.810 36.810 38.066 -1.256 RESID 52 (I): H 8.110 8.110 8.207 -0.097 RESID 53 (Q): N 117.360 117.360 119.702 -2.342 RESID 53 (Q): CA 57.200 57.200 58.402 -1.202 RESID 53 (Q): CB 27.870 27.870 28.443 -0.573 RESID 53 (Q): H 7.930 7.930 8.254 -0.324 RESID 54 (R): N 116.840 116.840 118.973 -2.133 RESID 54 (R): HA 3.950 3.950 4.147 -0.197 RESID 54 (R): CA 56.480 56.480 57.935 -1.455 RESID 54 (R): CB 28.970 28.970 29.862 -0.892 RESID 54 (R): H 7.540 7.540 7.765 -0.225 RESID 55 (K): N 117.900 117.900 117.634 0.266 RESID 55 (K): HA 4.080 4.080 4.166 -0.086 RESID 55 (K): CA 55.030 55.030 57.032 -2.002 RESID 55 (K): CB 32.010 32.010 32.972 -0.962 RESID 55 (K): H 7.660 7.660 7.308 0.352 RESID 56 (F): N 121.060 121.060 121.027 0.033 RESID 56 (F): CA 55.190 55.190 55.104 0.086 RESID 56 (F): CB 38.970 38.970 40.118 -1.148 RESID 56 (F): H 8.080 8.080 7.864 0.216 RESID 57 (P): CA 62.390 62.390 63.363 -0.973 RESID 57 (P): CB 30.580 30.580 30.363 0.217 RESID 58 (Y): N 120.240 120.240 124.941 -4.701 RESID 58 (Y): CA 55.770 55.770 55.153 0.617 RESID 58 (Y): CB 40.220 40.220 40.840 -0.620 RESID 58 (Y): H 7.700 7.700 7.929 -0.229 RESID 59 (P): CA 62.130 62.130 63.778 -1.648 RESID 59 (P): CB 33.340 33.340 32.017 1.323 RESID 60 (L): N 122.210 122.210 120.606 1.604 RESID 60 (L): CA 54.250 54.250 54.636 -0.386 RESID 60 (L): CB 41.470 41.470 42.692 -1.222 RESID 60 (L): H 7.880 7.880 7.727 0.153 RESID 61 (Q): N 122.470 122.470 120.117 2.353 RESID 61 (Q): CA 54.170 54.170 55.589 -1.419 RESID 61 (Q): H 7.970 7.970 8.241 -0.271 RESID 62 (W): N 124.590 124.590 124.587 0.003 RESID 62 (W): CA 59.830 59.830 60.131 -0.301 RESID 62 (W): CB 28.800 28.800 29.097 -0.297 RESID 62 (W): H 8.240 8.240 8.922 -0.682 RESID 63 (S): N 113.320 113.320 115.182 -1.862 RESID 63 (S): CA 61.100 61.100 60.775 0.325 RESID 63 (S): H 8.410 8.410 7.676 0.734 RESID 64 (L): N 123.230 123.230 123.144 0.086 RESID 64 (L): CA 56.880 56.880 57.343 -0.463 RESID 64 (L): CB 40.830 40.830 41.145 -0.315 RESID 64 (L): H 7.230 7.230 7.864 -0.634 RESID 65 (L): N 119.400 119.400 121.038 -1.638 RESID 65 (L): HA 3.890 3.890 4.142 -0.252 RESID 65 (L): CA 57.580 57.580 58.252 -0.672 RESID 65 (L): CB 40.710 40.710 40.941 -0.231 RESID 65 (L): H 7.510 7.510 8.756 -1.246 RESID 66 (V): N 116.950 116.950 119.528 -2.578 RESID 66 (V): HA 3.960 3.960 3.847 0.113 RESID 66 (V): CA 66.260 66.260 65.344 0.916 RESID 66 (V): CB 30.570 30.570 30.887 -0.317 RESID 66 (V): H 7.950 7.950 8.545 -0.595 RESID 67 (A): N 120.650 120.650 122.733 -2.083 RESID 67 (A): HA 4.000 4.000 4.061 -0.061 RESID 67 (A): CA 54.780 54.780 55.229 -0.449 RESID 67 (A): CB 17.440 17.440 18.323 -0.883 RESID 67 (A): H 7.450 7.450 8.124 -0.674 RESID 68 (V): N 118.440 118.440 118.672 -0.232 RESID 68 (V): HA 3.750 3.750 3.732 0.018 RESID 68 (V): CA 65.250 65.250 66.006 -0.756 RESID 68 (V): CB 30.850 30.850 31.374 -0.524 RESID 68 (V): H 7.960 7.960 7.847 0.113 RESID 69 (V): N 120.800 120.800 120.897 -0.097 RESID 69 (V): HA 4.220 4.220 3.635 0.585 RESID 69 (V): CA 66.020 66.020 67.576 -1.556 RESID 69 (V): CB 30.850 30.850 31.254 -0.404 RESID 69 (V): H 8.080 8.080 8.557 -0.477 RESID 70 (A): N 121.740 121.740 120.562 1.178 RESID 70 (A): HA 3.920 3.920 3.984 -0.064 RESID 70 (A): CA 54.920 54.920 55.140 -0.220 RESID 70 (A): CB 17.620 17.620 17.674 -0.054 RESID 70 (A): H 8.660 8.660 8.400 0.260 RESID 71 (G): N 103.450 103.450 107.258 -3.808 RESID 71 (G): CA 46.300 46.300 46.906 -0.606 RESID 71 (G): H 8.010 8.010 7.928 0.082 RESID 72 (S): N 118.160 118.160 117.711 0.449 RESID 72 (S): CA 61.260 61.260 61.809 -0.549 RESID 72 (S): CB 62.870 62.870 63.234 -0.364 RESID 72 (S): H 7.870 7.870 8.072 -0.202 RESID 73 (V): N 121.340 121.340 122.456 -1.116 RESID 73 (V): CA 65.750 65.750 66.547 -0.797 RESID 73 (V): CB 30.740 30.740 31.436 -0.696 RESID 73 (V): H 8.050 8.050 8.302 -0.252 RESID 74 (V): N 118.680 118.680 118.629 0.051 RESID 74 (V): CA 65.770 65.770 66.246 -0.476 RESID 74 (V): CB 30.740 30.740 31.466 -0.726 RESID 74 (V): H 7.880 7.880 8.630 -0.750 RESID 75 (S): N 114.750 114.750 116.736 -1.986 RESID 75 (S): HA 4.100 4.100 4.170 -0.070 RESID 75 (S): CA 60.870 60.870 61.456 -0.586 RESID 75 (S): CB 62.340 62.340 62.848 -0.508 RESID 75 (S): H 7.870 7.870 7.961 -0.091 RESID 76 (Y): N 121.110 121.110 121.475 -0.365 RESID 76 (Y): CA 60.050 60.050 61.405 -1.355 RESID 76 (Y): CB 37.980 37.980 38.337 -0.357 RESID 76 (Y): H 7.860 7.860 8.750 -0.890 RESID 77 (G): N 107.300 107.300 107.237 0.063 RESID 77 (G): CA 46.560 46.560 47.519 -0.959 RESID 77 (G): H 8.200 8.200 8.643 -0.443 RESID 78 (V): N 119.470 119.470 121.282 -1.812 RESID 78 (V): HA 4.170 4.170 3.358 0.811 RESID 78 (V): CA 64.650 64.650 65.371 -0.720 RESID 78 (V): H 8.140 8.140 8.359 -0.219 RESID 79 (T): N 112.100 112.100 117.221 -5.121 RESID 79 (T): CA 63.460 63.460 66.439 -2.978 RESID 79 (T): CB 68.650 68.650 68.570 0.080 RESID 79 (T): H 7.640 7.640 7.890 -0.250 RESID 80 (R): N 120.770 120.770 122.008 -1.238 RESID 80 (R): HA 4.160 4.160 4.180 -0.020 RESID 80 (R): CA 56.790 56.790 59.350 -2.560 RESID 80 (R): CB 29.430 29.430 30.183 -0.753 RESID 80 (R): H 7.680 7.680 8.097 -0.417 RESID 81 (V): N 118.370 118.370 117.502 0.868 RESID 81 (V): HA 3.920 3.920 3.836 0.084 RESID 81 (V): CA 63.340 63.340 66.837 -3.497 RESID 81 (V): CB 31.260 31.260 30.979 0.281 RESID 81 (V): H 7.730 7.730 8.307 -0.577 RESID 82 (E): N 120.620 120.620 120.476 0.144 RESID 82 (E): CA 56.320 56.320 59.297 -2.977 RESID 82 (E): CB 27.930 27.930 29.126 -1.196 RESID 82 (E): H 7.920 7.920 8.444 -0.524 RESID 83 (S): N 116.240 116.240 115.937 0.303 RESID 83 (S): CA 59.250 59.250 61.851 -2.601 RESID 83 (S): CB 63.160 63.160 63.117 0.043 RESID 83 (S): H 7.960 7.960 8.048 -0.088 RESID 84 (E): N 123.280 123.280 122.186 1.094 RESID 84 (E): HA 4.080 4.080 4.025 0.055 RESID 84 (E): CA 57.860 57.860 59.798 -1.938 RESID 84 (E): CB 28.190 28.190 29.797 -1.607 RESID 84 (E): H 8.470 8.470 8.071 0.399 RESID 85 (K): N 118.650 118.650 119.596 -0.946 RESID 85 (K): HA 4.100 4.100 4.068 0.032 RESID 85 (K): CA 57.780 57.780 59.699 -1.919 RESID 85 (K): CB 31.380 31.380 32.207 -0.827 RESID 85 (K): H 7.940 7.940 8.493 -0.553 RESID 86 (C): N 117.070 117.070 118.625 -1.555 RESID 86 (C): CA 60.910 60.910 63.361 -2.450 RESID 86 (C): CB 26.740 26.740 27.574 -0.834 RESID 86 (C): H 7.840 7.840 8.278 -0.438 RESID 87 (N): N 119.370 119.370 119.126 0.244 RESID 87 (N): HA 4.130 4.130 4.536 -0.406 RESID 87 (N): CA 55.750 55.750 56.352 -0.602 RESID 87 (N): CB 38.050 38.050 38.109 -0.059 RESID 87 (N): H 8.110 8.110 8.354 -0.244 RESID 88 (N): N 117.570 117.570 119.331 -1.761 RESID 88 (N): HA 4.280 4.280 4.638 -0.358 RESID 88 (N): CA 55.190 55.190 56.285 -1.095 RESID 88 (N): CB 37.400 37.400 38.541 -1.141 RESID 88 (N): H 8.280 8.280 8.412 -0.132 RESID 89 (L): N 121.940 121.940 121.047 0.893 RESID 89 (L): HA 4.070 4.070 4.161 -0.091 RESID 89 (L): CA 57.580 57.580 58.462 -0.882 RESID 89 (L): CB 40.490 40.490 40.849 -0.359 RESID 89 (L): H 7.790 7.790 8.558 -0.768 RESID 90 (W): N 119.220 119.220 121.956 -2.736 RESID 90 (W): CA 59.120 59.120 61.772 -2.652 RESID 90 (W): CB 28.800 28.800 29.076 -0.277 RESID 90 (W): H 7.850 7.850 8.427 -0.577 RESID 91 (L): N 117.870 117.870 120.277 -2.407 RESID 91 (L): CA 57.300 57.300 58.510 -1.210 RESID 91 (L): CB 40.610 40.610 41.870 -1.260 RESID 91 (L): H 7.920 7.920 8.187 -0.267 RESID 92 (F): N 121.280 121.280 116.946 4.334 RESID 92 (F): CA 60.390 60.390 62.029 -1.639 RESID 92 (F): CB 37.980 37.980 38.848 -0.868 RESID 92 (F): H 7.860 7.860 8.347 -0.487 RESID 93 (L): N 119.860 119.860 120.489 -0.629 RESID 93 (L): CA 56.860 56.860 58.313 -1.453 RESID 93 (L): CB 40.550 40.550 41.694 -1.144 RESID 93 (L): H 7.980 7.980 8.679 -0.699 RESID 94 (E): N 114.660 114.660 117.324 -2.664 RESID 94 (E): HA 3.810 3.810 3.973 -0.163 RESID 94 (E): CA 57.210 57.210 58.612 -1.402 RESID 94 (E): CB 28.470 28.470 29.398 -0.928 RESID 94 (E): H 7.890 7.890 8.139 -0.249 RESID 95 (T): N 108.260 108.260 111.986 -3.726 RESID 95 (T): CA 62.150 62.150 62.578 -0.428 RESID 95 (T): CB 70.810 70.810 69.715 1.095 RESID 95 (T): H 7.690 7.690 7.924 -0.234 RESID 96 (G): N 112.220 112.220 110.083 2.137 RESID 96 (G): CA 45.410 45.410 45.337 0.073 RESID 96 (G): H 8.240 8.240 7.706 0.534 RESID 97 (Q): N 117.950 117.950 120.749 -2.799 RESID 97 (Q): HA 4.200 4.200 4.431 -0.231 RESID 97 (Q): CA 54.430 54.430 55.045 -0.615 RESID 97 (Q): CB 29.910 29.910 29.708 0.202 RESID 97 (Q): H 7.640 7.640 7.607 0.033 RESID 98 (L): N 123.810 123.810 128.683 -4.873 RESID 98 (L): HA 4.360 4.360 4.602 -0.242 RESID 98 (L): CA 52.650 52.650 53.727 -1.077 RESID 98 (L): CB 40.460 40.460 41.897 -1.437 RESID 98 (L): H 8.270 8.270 8.611 -0.341 RESID 99 (P): CA 63.180 63.180 63.538 -0.358 RESID 99 (P): CB 30.840 30.840 32.101 -1.261 RESID 100 (K): N 120.630 120.630 116.976 3.654 RESID 100 (K): CA 55.730 55.730 55.400 0.330 RESID 100 (K): CB 32.280 32.280 34.940 -2.660 RESID 100 (K): H 8.090 8.090 7.724 0.366 RESID 101 (D): N 120.920 120.920 120.673 0.247 RESID 101 (D): HA 4.190 4.190 4.822 -0.632 RESID 101 (D): CA 54.000 54.000 53.745 0.255 RESID 101 (D): CB 40.330 40.330 41.722 -1.392 RESID 101 (D): H 8.190 8.190 8.439 -0.249 RESID 102 (R): N 122.210 122.210 123.214 -1.004 RESID 102 (R): CA 55.590 55.590 57.042 -1.452 RESID 102 (R): CB 29.630 29.630 31.497 -1.867 RESID 102 (R): H 8.130 8.130 8.599 -0.469 RESID 103 (S): N 117.230 117.230 116.652 0.578 RESID 103 (S): HA 4.280 4.280 4.826 -0.546 RESID 103 (S): CA 58.470 58.470 58.359 0.111 RESID 103 (S): CB 63.080 63.080 64.974 -1.894 RESID 103 (S): H 8.290 8.290 8.270 0.020 RESID 104 (T): N 115.430 115.430 116.519 -1.089 RESID 104 (T): CA 61.570 61.570 61.895 -0.325 RESID 104 (T): CB 69.030 69.030 69.852 -0.822 RESID 104 (T): H 8.020 8.020 8.018 0.002 RESID 105 (D): N 122.780 122.780 121.321 1.459 RESID 105 (D): CA 54.210 54.210 54.992 -0.782 RESID 105 (D): CB 40.380 40.380 41.429 -1.049 RESID 105 (D): H 8.120 8.120 8.647 -0.527 RESID 106 (Q): N 120.960 120.960 117.429 3.531 RESID 106 (Q): CA 55.420 55.420 55.181 0.239 RESID 106 (Q): CB 28.310 28.310 30.876 -2.566 RESID 106 (Q): H 8.140 8.140 8.045 0.095 RESID 107 (R): N 123.010 123.010 120.719 2.291 RESID 107 (R): HA 4.210 4.210 4.420 -0.210 RESID 107 (R): CA 55.560 55.560 56.899 -1.339 RESID 107 (R): CB 29.920 29.920 30.707 -0.787 RESID 107 (R): H 8.180 8.180 8.536 -0.356 N HA C CA CB H RESID 3 (N): -0.953 -1.035 ----- -0.848 -1.496 0.105 RESID 4 (L): 0.688 -0.560 ----- 0.033 -2.340 -0.473 RESID 5 (G): -4.802 ----- ----- 1.051 ----- -0.237 RESID 6 (L): -0.704 -0.535 ----- -0.886 -1.918 -0.352 RESID 7 (S): -1.142 -0.158 ----- -0.298 -0.155 -0.056 RESID 8 (R): -0.212 0.007 ----- -2.080 -0.965 -0.606 RESID 9 (V): -0.383 0.489 ----- -1.508 -0.602 0.036 RESID 10 (D): -1.275 ----- ----- -2.854 -2.504 -0.085 RESID 11 (D): 1.583 ----- ----- -2.465 -3.390 -0.353 RESID 12 (A): -2.462 ----- ----- -0.894 6.181 0.222 RESID 13 (V): 1.242 0.432 ----- -1.133 -0.459 -0.163 RESID 14 (A): -0.992 -0.136 ----- -0.961 -0.753 0.104 RESID 15 (A): -0.952 ----- ----- -1.067 -0.893 -0.314 RESID 16 (K): -0.920 -0.167 ----- -1.502 -1.241 -0.269 RESID 17 (H): -1.924 -0.867 ----- -0.735 -2.105 -0.293 RESID 18 (P): ----- ----- ----- -0.116 -1.623 ----- RESID 19 (G): 4.113 ----- ----- 0.355 ----- 0.559 RESID 20 (L): -1.252 -0.495 ----- 0.422 ----- -0.425 RESID 21 (G): 0.105 ----- ----- -0.937 ----- 0.312 RESID 22 (E): 0.864 0.080 ----- -1.204 -1.141 -0.484 RESID 23 (Y): 1.807 ----- ----- -1.026 -0.400 0.401 RESID 24 (A): -0.608 -0.107 ----- -0.581 ----- 0.045 RESID 25 (A): -1.103 ----- ----- -0.262 ----- -0.181 RESID 26 (C): -0.600 ----- ----- -1.875 -1.089 -0.235 RESID 27 (Q): -1.657 ----- ----- -3.866 ----- -0.250 RESID 28 (S): -0.244 -0.114 ----- -0.637 ----- -0.353 RESID 29 (H): -1.217 ----- ----- -1.141 -1.957 -0.201 RESID 30 (A): -0.043 ----- ----- -0.831 -0.778 -0.008 RESID 31 (F): -0.029 ----- ----- -1.542 -0.693 -0.129 RESID 32 (M): -0.479 -0.094 ----- -0.870 -1.416 -0.329 RESID 33 (K): -0.652 -0.076 ----- -0.761 -1.464 -0.571 RESID 34 (G): 1.446 ----- ----- -0.707 ----- -0.249 RESID 35 (V): 0.309 0.528 ----- -0.690 -1.309 -0.015 RESID 36 (F): -0.518 ----- ----- -1.500 -1.053 -0.084 RESID 37 (T): 1.063 0.041 ----- -1.343 -0.650 0.179 RESID 38 (F): 1.590 0.141 ----- 0.359 1.792 0.021 RESID 39 (V): 2.908 0.515 ----- 1.382 -0.927 0.128 RESID 40 (T): -6.232 0.004 ----- -1.972 -0.552 -0.310 RESID 41 (G): 2.617 ----- ----- -0.568 ----- -0.696 RESID 42 (T): 1.533 ----- ----- 2.234 1.152 -0.274 RESID 43 (G): -0.985 ----- ----- -0.391 ----- -0.492 RESID 44 (M): 0.081 -0.100 ----- -0.738 0.533 -0.119 RESID 45 (A): -1.281 ----- ----- -0.245 -0.479 0.328 RESID 46 (F): 0.007 -0.311 ----- -1.770 -0.442 0.067 RESID 47 (G): -0.953 ----- ----- -0.563 ----- -0.530 RESID 48 (L): -1.062 0.111 ----- -0.536 -1.182 -0.113 RESID 49 (Q): -0.185 -0.106 ----- -0.311 -1.345 -0.047 RESID 50 (M): -2.202 -0.241 ----- -0.299 -5.355 -0.175 RESID 51 (F): -0.341 ----- ----- -1.341 -0.390 -0.435 RESID 52 (I): -0.143 0.313 ----- -1.108 -1.256 -0.097 RESID 53 (Q): -2.342 ----- ----- -1.202 -0.573 -0.324 RESID 54 (R): -2.133 -0.197 ----- -1.455 -0.892 -0.225 RESID 55 (K): 0.266 -0.086 ----- -2.002 -0.962 0.352 RESID 56 (F): 0.033 ----- ----- 0.086 -1.148 0.216 RESID 57 (P): ----- ----- ----- -0.973 0.217 ----- RESID 58 (Y): -4.701 ----- ----- 0.617 -0.620 -0.229 RESID 59 (P): ----- ----- ----- -1.648 1.323 ----- RESID 60 (L): 1.604 ----- ----- -0.386 -1.222 0.153 RESID 61 (Q): 2.353 ----- ----- -1.419 ----- -0.271 RESID 62 (W): 0.003 ----- ----- -0.301 -0.297 -0.682 RESID 63 (S): -1.862 ----- ----- 0.325 ----- 0.734 RESID 64 (L): 0.086 ----- ----- -0.463 -0.315 -0.634 RESID 65 (L): -1.638 -0.252 ----- -0.672 -0.231 -1.246 RESID 66 (V): -2.578 0.113 ----- 0.916 -0.317 -0.595 RESID 67 (A): -2.083 -0.061 ----- -0.449 -0.883 -0.674 RESID 68 (V): -0.232 0.018 ----- -0.756 -0.524 0.113 RESID 69 (V): -0.097 0.585 ----- -1.556 -0.404 -0.477 RESID 70 (A): 1.178 -0.064 ----- -0.220 -0.054 0.260 RESID 71 (G): -3.808 ----- ----- -0.606 ----- 0.082 RESID 72 (S): 0.449 ----- ----- -0.549 -0.364 -0.202 RESID 73 (V): -1.116 ----- ----- -0.797 -0.696 -0.252 RESID 74 (V): 0.051 ----- ----- -0.476 -0.726 -0.750 RESID 75 (S): -1.986 -0.070 ----- -0.586 -0.508 -0.091 RESID 76 (Y): -0.365 ----- ----- -1.355 -0.357 -0.890 RESID 77 (G): 0.063 ----- ----- -0.959 ----- -0.443 RESID 78 (V): -1.812 0.811 ----- -0.720 ----- -0.219 RESID 79 (T): -5.121 ----- ----- -2.978 0.080 -0.250 RESID 80 (R): -1.238 -0.020 ----- -2.560 -0.753 -0.417 RESID 81 (V): 0.868 0.084 ----- -3.497 0.281 -0.577 RESID 82 (E): 0.144 ----- ----- -2.977 -1.196 -0.524 RESID 83 (S): 0.303 ----- ----- -2.601 0.043 -0.088 RESID 84 (E): 1.094 0.055 ----- -1.938 -1.607 0.399 RESID 85 (K): -0.946 0.032 ----- -1.919 -0.827 -0.553 RESID 86 (C): -1.555 ----- ----- -2.450 -0.834 -0.438 RESID 87 (N): 0.244 -0.406 ----- -0.602 -0.059 -0.244 RESID 88 (N): -1.761 -0.358 ----- -1.095 -1.141 -0.132 RESID 89 (L): 0.893 -0.091 ----- -0.882 -0.359 -0.768 RESID 90 (W): -2.736 ----- ----- -2.652 -0.277 -0.577 RESID 91 (L): -2.407 ----- ----- -1.210 -1.260 -0.267 RESID 92 (F): 4.334 ----- ----- -1.639 -0.868 -0.487 RESID 93 (L): -0.629 ----- ----- -1.453 -1.144 -0.699 RESID 94 (E): -2.664 -0.163 ----- -1.402 -0.928 -0.249 RESID 95 (T): -3.726 ----- ----- -0.428 1.095 -0.234 RESID 96 (G): 2.137 ----- ----- 0.073 ----- 0.534 RESID 97 (Q): -2.799 -0.231 ----- -0.615 0.202 0.033 RESID 98 (L): -4.873 -0.242 ----- -1.077 -1.437 -0.341 RESID 99 (P): ----- ----- ----- -0.358 -1.261 ----- RESID 100 (K): 3.654 ----- ----- 0.330 -2.660 0.366 RESID 101 (D): 0.247 -0.632 ----- 0.255 -1.392 -0.249 RESID 102 (R): -1.004 ----- ----- -1.452 -1.867 -0.469 RESID 103 (S): 0.578 -0.546 ----- 0.111 -1.894 0.020 RESID 104 (T): -1.089 ----- ----- -0.325 -0.822 0.002 RESID 105 (D): 1.459 ----- ----- -0.782 -1.049 -0.527 RESID 106 (Q): 3.531 ----- ----- 0.239 -2.566 0.095 RESID 107 (R): 2.291 -0.210 ----- -1.339 -0.787 -0.356 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 102 Average Difference: 0.486 +/- 1.912 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 70 Average Difference: 0.051 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 106 Average Difference: 0.905 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 88 Average Difference: 0.808 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 102 Average Difference: 0.206 +/- 0.335 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 124.164 -2.574 RESID 2 (V): CA 61.600 61.600 61.402 0.198 RESID 2 (V): CB 31.900 31.900 32.647 -0.747 RESID 2 (V): H 8.010 8.010 8.427 -0.417 RESID 3 (N): N 122.520 122.520 122.500 0.020 RESID 3 (N): HA 4.020 4.020 4.394 -0.374 RESID 3 (N): CA 52.640 52.640 53.709 -1.069 RESID 3 (N): CB 38.330 38.330 38.650 -0.320 RESID 3 (N): H 8.360 8.360 8.596 -0.236 RESID 4 (L): N 123.830 123.830 118.172 5.658 RESID 4 (L): HA 4.220 4.220 4.069 0.151 RESID 4 (L): CA 54.620 54.620 55.498 -0.878 RESID 4 (L): CB 41.680 41.680 41.063 0.617 RESID 4 (L): H 8.220 8.220 8.482 -0.262 RESID 5 (G): N 106.810 106.810 107.617 -0.807 RESID 5 (G): CA 45.800 45.800 44.799 1.001 RESID 5 (G): H 8.030 8.030 8.054 -0.024 RESID 6 (L): N 120.820 120.820 121.453 -0.633 RESID 6 (L): HA 4.050 4.050 4.436 -0.386 RESID 6 (L): CA 55.990 55.990 57.197 -1.207 RESID 6 (L): CB 40.800 40.800 42.118 -1.318 RESID 6 (L): H 8.030 8.030 8.208 -0.178 RESID 7 (S): N 115.540 115.540 115.756 -0.216 RESID 7 (S): HA 4.100 4.100 4.171 -0.071 RESID 7 (S): CA 60.580 60.580 61.679 -1.099 RESID 7 (S): CB 62.060 62.060 62.828 -0.768 RESID 7 (S): H 8.360 8.360 8.225 0.135 RESID 8 (R): N 120.690 120.690 120.327 0.363 RESID 8 (R): HA 4.160 4.160 4.036 0.124 RESID 8 (R): CA 57.350 57.350 59.383 -2.033 RESID 8 (R): CB 29.230 29.230 29.828 -0.599 RESID 8 (R): H 7.830 7.830 8.370 -0.540 RESID 9 (V): N 119.330 119.330 119.182 0.148 RESID 9 (V): HA 4.170 4.170 3.766 0.404 RESID 9 (V): CA 64.720 64.720 65.842 -1.122 RESID 9 (V): CB 30.900 30.900 31.475 -0.575 RESID 9 (V): H 7.620 7.620 7.452 0.168 RESID 10 (D): N 119.520 119.520 120.031 -0.511 RESID 10 (D): CA 54.960 54.960 57.721 -2.761 RESID 10 (D): CB 37.800 37.800 40.825 -3.025 RESID 10 (D): H 8.180 8.180 8.141 0.039 RESID 11 (D): N 121.550 121.550 120.614 0.936 RESID 11 (D): CA 54.440 54.440 56.999 -2.559 RESID 11 (D): CB 37.840 37.840 40.770 -2.930 RESID 11 (D): H 7.950 7.950 8.121 -0.171 RESID 12 (A): N 120.220 120.220 122.875 -2.655 RESID 12 (A): CA 54.370 54.370 55.145 -0.775 RESID 12 (A): CB 24.730 24.730 18.397 6.333 RESID 12 (A): H 8.090 8.090 8.110 -0.020 RESID 13 (V): N 116.910 116.910 117.638 -0.728 RESID 13 (V): HA 4.140 4.140 3.715 0.425 RESID 13 (V): CA 64.900 64.900 65.218 -0.318 RESID 13 (V): CB 31.000 31.000 31.851 -0.851 RESID 13 (V): H 7.980 7.980 8.330 -0.350 RESID 14 (A): N 122.200 122.200 122.890 -0.690 RESID 14 (A): HA 4.020 4.020 4.083 -0.063 RESID 14 (A): CA 53.800 53.800 54.549 -0.749 RESID 14 (A): CB 17.790 17.790 18.419 -0.629 RESID 14 (A): H 8.030 8.030 7.850 0.180 RESID 15 (A): N 118.600 118.600 119.671 -1.071 RESID 15 (A): CA 53.230 53.230 53.703 -0.473 RESID 15 (A): CB 18.010 18.010 19.292 -1.282 RESID 15 (A): H 7.530 7.530 8.042 -0.512 RESID 16 (K): N 115.820 115.820 117.092 -1.272 RESID 16 (K): HA 4.080 4.080 4.259 -0.179 RESID 16 (K): CA 55.670 55.670 57.360 -1.690 RESID 16 (K): CB 32.640 32.640 34.241 -1.601 RESID 16 (K): H 7.490 7.490 7.978 -0.488 RESID 17 (H): N 116.790 116.790 117.736 -0.946 RESID 17 (H): HA 4.100 4.100 4.949 -0.849 RESID 17 (H): CA 52.820 52.820 53.223 -0.403 RESID 17 (H): CB 28.400 28.400 31.008 -2.608 RESID 17 (H): H 8.130 8.130 8.448 -0.318 RESID 18 (P): CA 63.800 63.800 63.175 0.625 RESID 18 (P): CB 30.800 30.800 30.199 0.601 RESID 19 (G): N 110.260 110.260 108.530 1.730 RESID 19 (G): CA 45.490 45.490 45.840 -0.350 RESID 19 (G): H 8.730 8.730 7.907 0.823 RESID 20 (L): N 122.650 122.650 122.541 0.109 RESID 20 (L): HA 4.090 4.090 4.532 -0.442 RESID 20 (L): CA 57.060 57.060 55.684 1.376 RESID 20 (L): H 7.980 7.980 8.499 -0.519 RESID 21 (G): N 107.000 107.000 107.952 -0.952 RESID 21 (G): CA 46.710 46.710 46.525 0.185 RESID 21 (G): H 8.570 8.570 8.057 0.513 RESID 22 (E): N 121.610 121.610 121.944 -0.334 RESID 22 (E): HA 3.990 3.990 4.078 -0.088 RESID 22 (E): CA 58.280 58.280 60.015 -1.735 RESID 22 (E): CB 28.010 28.010 29.737 -1.727 RESID 22 (E): H 8.100 8.100 7.974 0.126 RESID 23 (Y): N 120.870 120.870 119.198 1.672 RESID 23 (Y): CA 60.380 60.380 61.062 -0.681 RESID 23 (Y): CB 37.750 37.750 38.038 -0.289 RESID 23 (Y): H 7.910 7.910 7.600 0.310 RESID 24 (A): N 121.420 121.420 121.307 0.113 RESID 24 (A): HA 4.140 4.140 3.927 0.213 RESID 24 (A): CA 54.260 54.260 54.749 -0.489 RESID 24 (A): H 8.410 8.410 8.674 -0.264 RESID 25 (A): N 120.220 120.220 122.074 -1.854 RESID 25 (A): CA 54.370 54.370 55.110 -0.740 RESID 25 (A): H 8.090 8.090 8.300 -0.210 RESID 26 (C): N 116.760 116.760 117.789 -1.029 RESID 26 (C): CA 61.180 61.180 62.522 -1.342 RESID 26 (C): CB 26.390 26.390 27.065 -0.675 RESID 26 (C): H 7.950 7.950 8.288 -0.338 RESID 27 (Q): N 118.690 118.690 120.537 -1.847 RESID 27 (Q): CA 55.970 55.970 59.832 -3.862 RESID 27 (Q): H 8.060 8.060 8.139 -0.079 RESID 28 (S): N 115.490 115.490 114.933 0.557 RESID 28 (S): HA 3.990 3.990 4.239 -0.249 RESID 28 (S): CA 61.110 61.110 61.655 -0.545 RESID 28 (S): H 7.980 7.980 8.453 -0.473 RESID 29 (H): N 120.880 120.880 121.409 -0.529 RESID 29 (H): CA 58.190 58.190 59.244 -1.054 RESID 29 (H): CB 27.460 27.460 30.231 -2.771 RESID 29 (H): H 8.180 8.180 8.232 -0.052 RESID 30 (A): N 122.920 122.920 122.955 -0.035 RESID 30 (A): CA 54.560 54.560 55.418 -0.858 RESID 30 (A): CB 17.490 17.490 18.478 -0.988 RESID 30 (A): H 8.040 8.040 8.329 -0.289 RESID 31 (F): N 119.340 119.340 118.985 0.355 RESID 31 (F): CA 60.370 60.370 62.641 -2.271 RESID 31 (F): CB 38.520 38.520 39.282 -0.763 RESID 31 (F): H 8.230 8.230 8.816 -0.586 RESID 32 (M): N 118.110 118.110 119.674 -1.564 RESID 32 (M): HA 4.050 4.050 4.047 0.003 RESID 32 (M): CA 58.280 58.280 59.744 -1.464 RESID 32 (M): CB 31.090 31.090 32.588 -1.498 RESID 32 (M): H 8.120 8.120 8.820 -0.700 RESID 33 (K): N 119.040 119.040 119.666 -0.626 RESID 33 (K): HA 3.930 3.930 3.945 -0.015 RESID 33 (K): CA 59.040 59.040 59.855 -0.815 RESID 33 (K): CB 30.990 30.990 32.380 -1.390 RESID 33 (K): H 7.970 7.970 8.325 -0.355 RESID 34 (G): N 108.840 108.840 106.990 1.850 RESID 34 (G): CA 46.610 46.610 47.148 -0.538 RESID 34 (G): H 8.030 8.030 8.168 -0.138 RESID 35 (V): N 122.910 122.910 122.725 0.185 RESID 35 (V): HA 4.220 4.220 3.603 0.617 RESID 35 (V): CA 66.310 66.310 66.215 0.095 RESID 35 (V): CB 30.560 30.560 31.804 -1.244 RESID 35 (V): H 8.090 8.090 8.477 -0.388 RESID 36 (F): N 120.020 120.020 120.862 -0.842 RESID 36 (F): CA 61.350 61.350 62.492 -1.142 RESID 36 (F): CB 38.090 38.090 39.268 -1.178 RESID 36 (F): H 8.350 8.350 8.822 -0.472 RESID 37 (T): N 116.980 116.980 116.354 0.626 RESID 37 (T): HA 4.050 4.050 3.978 0.072 RESID 37 (T): CA 66.000 66.000 66.835 -0.835 RESID 37 (T): CB 68.270 68.270 68.997 -0.727 RESID 37 (T): H 8.520 8.520 8.220 0.300 RESID 38 (F): N 123.090 123.090 120.720 2.370 RESID 38 (F): HA 4.360 4.360 4.228 0.132 RESID 38 (F): CA 61.140 61.140 61.242 -0.102 RESID 38 (F): CB 41.200 41.200 39.309 1.891 RESID 38 (F): H 8.010 8.010 8.052 -0.042 RESID 39 (V): N 117.280 117.280 119.422 -2.142 RESID 39 (V): HA 4.210 4.210 3.590 0.620 RESID 39 (V): CA 66.000 66.000 65.971 0.029 RESID 39 (V): CB 30.860 30.860 31.695 -0.835 RESID 39 (V): H 8.530 8.530 8.746 -0.216 RESID 40 (T): N 109.470 109.470 115.383 -5.913 RESID 40 (T): HA 4.060 4.060 4.237 -0.177 RESID 40 (T): CA 63.390 63.390 64.188 -0.798 RESID 40 (T): CB 68.650 68.650 67.848 0.802 RESID 40 (T): H 7.700 7.700 8.035 -0.335 RESID 41 (G): N 110.770 110.770 110.505 0.265 RESID 41 (G): CA 45.580 45.580 46.502 -0.922 RESID 41 (G): H 7.700 7.700 8.317 -0.617 RESID 42 (T): N 114.520 114.520 114.452 0.068 RESID 42 (T): CA 63.300 63.300 61.682 1.618 RESID 42 (T): CB 69.490 69.490 68.236 1.254 RESID 42 (T): H 7.720 7.720 7.299 0.421 RESID 43 (G): N 109.540 109.540 109.448 0.092 RESID 43 (G): CA 46.250 46.250 46.708 -0.458 RESID 43 (G): H 8.110 8.110 7.713 0.397 RESID 44 (M): N 120.240 120.240 120.877 -0.637 RESID 44 (M): HA 4.100 4.100 4.115 -0.015 RESID 44 (M): CA 57.700 57.700 58.504 -0.804 RESID 44 (M): CB 32.030 32.030 32.549 -0.519 RESID 44 (M): H 7.730 7.730 7.972 -0.242 RESID 45 (A): N 121.560 121.560 121.782 -0.222 RESID 45 (A): CA 54.440 54.440 55.089 -0.649 RESID 45 (A): CB 17.400 17.400 17.785 -0.385 RESID 45 (A): H 7.950 7.950 7.741 0.209 RESID 46 (F): N 118.260 118.260 118.431 -0.171 RESID 46 (F): HA 3.930 3.930 4.139 -0.209 RESID 46 (F): CA 59.820 59.820 61.546 -1.726 RESID 46 (F): CB 38.260 38.260 38.665 -0.405 RESID 46 (F): H 7.860 7.860 8.273 -0.413 RESID 47 (G): N 107.300 107.300 107.839 -0.539 RESID 47 (G): CA 46.560 46.560 47.251 -0.690 RESID 47 (G): H 8.200 8.200 8.456 -0.256 RESID 48 (L): N 121.920 121.920 123.221 -1.301 RESID 48 (L): HA 4.040 4.040 3.938 0.102 RESID 48 (L): CA 57.580 57.580 57.922 -0.342 RESID 48 (L): CB 40.790 40.790 42.028 -1.238 RESID 48 (L): H 8.180 8.180 8.524 -0.344 RESID 49 (Q): N 118.270 118.270 118.654 -0.384 RESID 49 (Q): HA 3.830 3.830 3.989 -0.159 RESID 49 (Q): CA 58.880 58.880 58.824 0.056 RESID 49 (Q): CB 27.240 27.240 28.457 -1.217 RESID 49 (Q): H 8.080 8.080 8.061 0.019 RESID 50 (M): N 117.630 117.630 119.929 -2.299 RESID 50 (M): HA 4.010 4.010 4.152 -0.142 RESID 50 (M): CA 57.730 57.730 59.334 -1.604 RESID 50 (M): CB 27.160 27.160 32.827 -5.667 RESID 50 (M): H 7.880 7.880 8.256 -0.376 RESID 51 (F): N 119.550 119.550 118.207 1.343 RESID 51 (F): CA 60.850 60.850 62.080 -1.230 RESID 51 (F): CB 38.720 38.720 39.043 -0.323 RESID 51 (F): H 7.890 7.890 8.454 -0.564 RESID 52 (I): N 117.950 117.950 118.113 -0.163 RESID 52 (I): HA 4.050 4.050 3.971 0.079 RESID 52 (I): CA 63.560 63.560 63.728 -0.168 RESID 52 (I): CB 36.810 36.810 38.378 -1.568 RESID 52 (I): H 8.110 8.110 8.220 -0.110 RESID 53 (Q): N 117.360 117.360 120.162 -2.802 RESID 53 (Q): CA 57.200 57.200 58.309 -1.109 RESID 53 (Q): CB 27.870 27.870 28.326 -0.456 RESID 53 (Q): H 7.930 7.930 7.999 -0.069 RESID 54 (R): N 116.840 116.840 118.853 -2.013 RESID 54 (R): HA 3.950 3.950 4.221 -0.271 RESID 54 (R): CA 56.480 56.480 57.605 -1.125 RESID 54 (R): CB 28.970 28.970 30.037 -1.067 RESID 54 (R): H 7.540 7.540 7.793 -0.253 RESID 55 (K): N 117.900 117.900 118.089 -0.189 RESID 55 (K): HA 4.080 4.080 4.293 -0.213 RESID 55 (K): CA 55.030 55.030 56.455 -1.425 RESID 55 (K): CB 32.010 32.010 32.712 -0.702 RESID 55 (K): H 7.660 7.660 7.238 0.422 RESID 56 (F): N 121.060 121.060 121.682 -0.622 RESID 56 (F): CA 55.190 55.190 54.800 0.390 RESID 56 (F): CB 38.970 38.970 39.594 -0.624 RESID 56 (F): H 8.080 8.080 7.776 0.304 RESID 57 (P): CA 62.390 62.390 63.616 -1.226 RESID 57 (P): CB 30.580 30.580 31.734 -1.154 RESID 58 (Y): N 120.240 120.240 120.057 0.183 RESID 58 (Y): CA 55.770 55.770 54.793 0.977 RESID 58 (Y): CB 40.220 40.220 39.869 0.351 RESID 58 (Y): H 7.700 7.700 7.530 0.170 RESID 59 (P): CA 62.130 62.130 63.820 -1.690 RESID 59 (P): CB 33.340 33.340 32.164 1.176 RESID 60 (L): N 122.210 122.210 116.298 5.912 RESID 60 (L): CA 54.250 54.250 53.804 0.446 RESID 60 (L): CB 41.470 41.470 43.644 -2.174 RESID 60 (L): H 7.880 7.880 7.734 0.146 RESID 61 (Q): N 122.470 122.470 122.315 0.155 RESID 61 (Q): CA 54.170 54.170 55.184 -1.014 RESID 61 (Q): H 7.970 7.970 8.556 -0.586 RESID 62 (W): N 124.590 124.590 124.828 -0.238 RESID 62 (W): CA 59.830 59.830 61.066 -1.236 RESID 62 (W): CB 28.800 28.800 29.215 -0.415 RESID 62 (W): H 8.240 8.240 8.995 -0.755 RESID 63 (S): N 113.320 113.320 114.630 -1.310 RESID 63 (S): CA 61.100 61.100 61.595 -0.495 RESID 63 (S): H 8.410 8.410 8.370 0.040 RESID 64 (L): N 123.230 123.230 121.308 1.922 RESID 64 (L): CA 56.880 56.880 57.435 -0.555 RESID 64 (L): CB 40.830 40.830 41.146 -0.316 RESID 64 (L): H 7.230 7.230 8.176 -0.946 RESID 65 (L): N 119.400 119.400 121.605 -2.205 RESID 65 (L): HA 3.890 3.890 4.082 -0.192 RESID 65 (L): CA 57.580 57.580 58.270 -0.690 RESID 65 (L): CB 40.710 40.710 41.587 -0.877 RESID 65 (L): H 7.510 7.510 8.530 -1.020 RESID 66 (V): N 116.950 116.950 119.126 -2.176 RESID 66 (V): HA 3.960 3.960 3.587 0.373 RESID 66 (V): CA 66.260 66.260 65.787 0.473 RESID 66 (V): CB 30.570 30.570 31.067 -0.497 RESID 66 (V): H 7.950 7.950 8.472 -0.522 RESID 67 (A): N 120.650 120.650 123.088 -2.438 RESID 67 (A): HA 4.000 4.000 4.110 -0.110 RESID 67 (A): CA 54.780 54.780 55.294 -0.514 RESID 67 (A): CB 17.440 17.440 18.537 -1.097 RESID 67 (A): H 7.450 7.450 8.002 -0.552 RESID 68 (V): N 118.440 118.440 118.194 0.246 RESID 68 (V): HA 3.750 3.750 3.519 0.231 RESID 68 (V): CA 65.250 65.250 66.609 -1.359 RESID 68 (V): CB 30.850 30.850 32.087 -1.237 RESID 68 (V): H 7.960 7.960 8.031 -0.071 RESID 69 (V): N 120.800 120.800 119.947 0.853 RESID 69 (V): HA 4.220 4.220 3.570 0.650 RESID 69 (V): CA 66.020 66.020 67.024 -1.004 RESID 69 (V): CB 30.850 30.850 30.953 -0.102 RESID 69 (V): H 8.080 8.080 8.530 -0.450 RESID 70 (A): N 121.740 121.740 120.731 1.009 RESID 70 (A): HA 3.920 3.920 4.174 -0.254 RESID 70 (A): CA 54.920 54.920 55.231 -0.311 RESID 70 (A): CB 17.620 17.620 18.204 -0.584 RESID 70 (A): H 8.660 8.660 8.539 0.121 RESID 71 (G): N 103.450 103.450 107.243 -3.793 RESID 71 (G): CA 46.300 46.300 47.070 -0.770 RESID 71 (G): H 8.010 8.010 8.114 -0.104 RESID 72 (S): N 118.160 118.160 117.260 0.900 RESID 72 (S): CA 61.260 61.260 61.365 -0.105 RESID 72 (S): CB 62.870 62.870 62.846 0.024 RESID 72 (S): H 7.870 7.870 8.088 -0.218 RESID 73 (V): N 121.340 121.340 122.009 -0.669 RESID 73 (V): CA 65.750 65.750 66.159 -0.409 RESID 73 (V): CB 30.740 30.740 31.152 -0.412 RESID 73 (V): H 8.050 8.050 8.180 -0.130 RESID 74 (V): N 118.680 118.680 119.060 -0.380 RESID 74 (V): CA 65.770 65.770 66.496 -0.726 RESID 74 (V): CB 30.740 30.740 31.286 -0.546 RESID 74 (V): H 7.880 7.880 8.612 -0.732 RESID 75 (S): N 114.750 114.750 116.593 -1.843 RESID 75 (S): HA 4.100 4.100 4.180 -0.080 RESID 75 (S): CA 60.870 60.870 62.267 -1.397 RESID 75 (S): CB 62.340 62.340 62.793 -0.453 RESID 75 (S): H 7.870 7.870 7.862 0.008 RESID 76 (Y): N 121.110 121.110 122.583 -1.473 RESID 76 (Y): CA 60.050 60.050 61.486 -1.436 RESID 76 (Y): CB 37.980 37.980 38.495 -0.515 RESID 76 (Y): H 7.860 7.860 8.672 -0.812 RESID 77 (G): N 107.300 107.300 106.430 0.870 RESID 77 (G): CA 46.560 46.560 47.450 -0.890 RESID 77 (G): H 8.200 8.200 8.538 -0.338 RESID 78 (V): N 119.470 119.470 121.828 -2.358 RESID 78 (V): HA 4.170 4.170 3.891 0.279 RESID 78 (V): CA 64.650 64.650 65.354 -0.704 RESID 78 (V): H 8.140 8.140 8.438 -0.298 RESID 79 (T): N 112.100 112.100 116.767 -4.667 RESID 79 (T): CA 63.460 63.460 66.490 -3.030 RESID 79 (T): CB 68.650 68.650 68.375 0.275 RESID 79 (T): H 7.640 7.640 8.033 -0.393 RESID 80 (R): N 120.770 120.770 121.802 -1.032 RESID 80 (R): HA 4.160 4.160 4.042 0.118 RESID 80 (R): CA 56.790 56.790 59.778 -2.988 RESID 80 (R): CB 29.430 29.430 30.227 -0.797 RESID 80 (R): H 7.680 7.680 7.924 -0.244 RESID 81 (V): N 118.370 118.370 119.267 -0.897 RESID 81 (V): HA 3.920 3.920 3.757 0.163 RESID 81 (V): CA 63.340 63.340 65.777 -2.437 RESID 81 (V): CB 31.260 31.260 31.249 0.011 RESID 81 (V): H 7.730 7.730 8.228 -0.498 RESID 82 (E): N 120.620 120.620 119.533 1.087 RESID 82 (E): CA 56.320 56.320 59.401 -3.081 RESID 82 (E): CB 27.930 27.930 29.330 -1.400 RESID 82 (E): H 7.920 7.920 8.478 -0.558 RESID 83 (S): N 116.240 116.240 116.497 -0.257 RESID 83 (S): CA 59.250 59.250 62.177 -2.927 RESID 83 (S): CB 63.160 63.160 62.967 0.193 RESID 83 (S): H 7.960 7.960 7.954 0.006 RESID 84 (E): N 123.280 123.280 121.920 1.360 RESID 84 (E): HA 4.080 4.080 4.044 0.036 RESID 84 (E): CA 57.860 57.860 59.654 -1.794 RESID 84 (E): CB 28.190 28.190 29.658 -1.468 RESID 84 (E): H 8.470 8.470 8.068 0.402 RESID 85 (K): N 118.650 118.650 119.985 -1.335 RESID 85 (K): HA 4.100 4.100 3.999 0.101 RESID 85 (K): CA 57.780 57.780 59.281 -1.501 RESID 85 (K): CB 31.380 31.380 32.132 -0.752 RESID 85 (K): H 7.940 7.940 8.055 -0.115 RESID 86 (C): N 117.070 117.070 118.398 -1.328 RESID 86 (C): CA 60.910 60.910 62.652 -1.742 RESID 86 (C): CB 26.740 26.740 27.266 -0.526 RESID 86 (C): H 7.840 7.840 8.253 -0.413 RESID 87 (N): N 119.370 119.370 119.600 -0.230 RESID 87 (N): HA 4.130 4.130 4.679 -0.549 RESID 87 (N): CA 55.750 55.750 56.498 -0.749 RESID 87 (N): CB 38.050 38.050 38.035 0.015 RESID 87 (N): H 8.110 8.110 8.418 -0.308 RESID 88 (N): N 117.570 117.570 118.919 -1.349 RESID 88 (N): HA 4.280 4.280 4.413 -0.133 RESID 88 (N): CA 55.190 55.190 56.328 -1.138 RESID 88 (N): CB 37.400 37.400 38.390 -0.990 RESID 88 (N): H 8.280 8.280 8.267 0.013 RESID 89 (L): N 121.940 121.940 121.369 0.571 RESID 89 (L): HA 4.070 4.070 3.921 0.149 RESID 89 (L): CA 57.580 57.580 58.480 -0.900 RESID 89 (L): CB 40.490 40.490 40.925 -0.435 RESID 89 (L): H 7.790 7.790 8.330 -0.540 RESID 90 (W): N 119.220 119.220 121.914 -2.694 RESID 90 (W): CA 59.120 59.120 60.620 -1.500 RESID 90 (W): CB 28.800 28.800 28.364 0.436 RESID 90 (W): H 7.850 7.850 8.529 -0.679 RESID 91 (L): N 117.870 117.870 119.540 -1.670 RESID 91 (L): CA 57.300 57.300 57.345 -0.045 RESID 91 (L): CB 40.610 40.610 41.511 -0.901 RESID 91 (L): H 7.920 7.920 7.846 0.074 RESID 92 (F): N 121.280 121.280 118.150 3.130 RESID 92 (F): CA 60.390 60.390 61.085 -0.695 RESID 92 (F): CB 37.980 37.980 38.741 -0.761 RESID 92 (F): H 7.860 7.860 8.276 -0.416 RESID 93 (L): N 119.860 119.860 122.635 -2.775 RESID 93 (L): CA 56.860 56.860 58.050 -1.190 RESID 93 (L): CB 40.550 40.550 42.197 -1.647 RESID 93 (L): H 7.980 7.980 8.656 -0.676 RESID 94 (E): N 114.660 114.660 118.445 -3.785 RESID 94 (E): HA 3.810 3.810 4.178 -0.368 RESID 94 (E): CA 57.210 57.210 58.761 -1.551 RESID 94 (E): CB 28.470 28.470 28.946 -0.476 RESID 94 (E): H 7.890 7.890 8.795 -0.905 RESID 95 (T): N 108.260 108.260 113.527 -5.267 RESID 95 (T): CA 62.150 62.150 62.823 -0.673 RESID 95 (T): CB 70.810 70.810 69.145 1.665 RESID 95 (T): H 7.690 7.690 7.589 0.101 RESID 96 (G): N 112.220 112.220 108.907 3.313 RESID 96 (G): CA 45.410 45.410 44.849 0.561 RESID 96 (G): H 8.240 8.240 7.455 0.785 RESID 97 (Q): N 117.950 117.950 119.686 -1.736 RESID 97 (Q): HA 4.200 4.200 4.444 -0.244 RESID 97 (Q): CA 54.430 54.430 55.184 -0.755 RESID 97 (Q): CB 29.910 29.910 30.287 -0.377 RESID 97 (Q): H 7.640 7.640 8.463 -0.823 RESID 98 (L): N 123.810 123.810 124.493 -0.683 RESID 98 (L): HA 4.360 4.360 4.484 -0.124 RESID 98 (L): CA 52.650 52.650 53.581 -0.931 RESID 98 (L): CB 40.460 40.460 41.924 -1.464 RESID 98 (L): H 8.270 8.270 8.491 -0.221 RESID 99 (P): CA 63.180 63.180 62.303 0.877 RESID 99 (P): CB 30.840 30.840 32.478 -1.638 RESID 100 (K): N 120.630 120.630 121.242 -0.612 RESID 100 (K): CA 55.730 55.730 55.724 0.006 RESID 100 (K): CB 32.280 32.280 32.667 -0.387 RESID 100 (K): H 8.090 8.090 8.428 -0.338 RESID 101 (D): N 120.920 120.920 122.325 -1.405 RESID 101 (D): HA 4.190 4.190 4.292 -0.102 RESID 101 (D): CA 54.000 54.000 55.502 -1.502 RESID 101 (D): CB 40.330 40.330 41.472 -1.142 RESID 101 (D): H 8.190 8.190 8.557 -0.367 RESID 102 (R): N 122.210 122.210 122.268 -0.058 RESID 102 (R): CA 55.590 55.590 55.762 -0.172 RESID 102 (R): CB 29.630 29.630 32.448 -2.818 RESID 102 (R): H 8.130 8.130 8.409 -0.279 RESID 103 (S): N 117.230 117.230 119.647 -2.417 RESID 103 (S): HA 4.280 4.280 4.763 -0.483 RESID 103 (S): CA 58.470 58.470 57.902 0.568 RESID 103 (S): CB 63.080 63.080 64.397 -1.317 RESID 103 (S): H 8.290 8.290 8.467 -0.177 RESID 104 (T): N 115.430 115.430 116.728 -1.298 RESID 104 (T): CA 61.570 61.570 62.328 -0.758 RESID 104 (T): CB 69.030 69.030 70.170 -1.140 RESID 104 (T): H 8.020 8.020 8.271 -0.251 RESID 105 (D): N 122.780 122.780 123.813 -1.033 RESID 105 (D): CA 54.210 54.210 53.675 0.535 RESID 105 (D): CB 40.380 40.380 42.311 -1.931 RESID 105 (D): H 8.120 8.120 8.405 -0.285 RESID 106 (Q): N 120.960 120.960 121.482 -0.522 RESID 106 (Q): CA 55.420 55.420 55.229 0.191 RESID 106 (Q): CB 28.310 28.310 30.136 -1.826 RESID 106 (Q): H 8.140 8.140 8.183 -0.043 RESID 107 (R): N 123.010 123.010 121.301 1.709 RESID 107 (R): HA 4.210 4.210 4.471 -0.261 RESID 107 (R): CA 55.560 55.560 56.773 -1.213 RESID 107 (R): CB 29.920 29.920 30.985 -1.065 RESID 107 (R): H 8.180 8.180 8.709 -0.529 N HA C CA CB H RESID 3 (N): 0.020 -0.374 ----- -1.069 -0.320 -0.236 RESID 4 (L): 5.658 0.151 ----- -0.878 0.617 -0.262 RESID 5 (G): -0.807 ----- ----- 1.001 ----- -0.024 RESID 6 (L): -0.633 -0.386 ----- -1.207 -1.318 -0.178 RESID 7 (S): -0.216 -0.071 ----- -1.099 -0.768 0.135 RESID 8 (R): 0.363 0.124 ----- -2.033 -0.599 -0.540 RESID 9 (V): 0.148 0.404 ----- -1.122 -0.575 0.168 RESID 10 (D): -0.511 ----- ----- -2.761 -3.025 0.039 RESID 11 (D): 0.936 ----- ----- -2.559 -2.930 -0.171 RESID 12 (A): -2.655 ----- ----- -0.775 6.333 -0.020 RESID 13 (V): -0.728 0.425 ----- -0.318 -0.851 -0.350 RESID 14 (A): -0.690 -0.063 ----- -0.749 -0.629 0.180 RESID 15 (A): -1.071 ----- ----- -0.473 -1.282 -0.512 RESID 16 (K): -1.272 -0.179 ----- -1.690 -1.601 -0.488 RESID 17 (H): -0.946 -0.849 ----- -0.403 -2.608 -0.318 RESID 18 (P): ----- ----- ----- 0.625 0.601 ----- RESID 19 (G): 1.730 ----- ----- -0.350 ----- 0.823 RESID 20 (L): 0.109 -0.442 ----- 1.376 ----- -0.519 RESID 21 (G): -0.952 ----- ----- 0.185 ----- 0.513 RESID 22 (E): -0.334 -0.088 ----- -1.735 -1.727 0.126 RESID 23 (Y): 1.672 ----- ----- -0.681 -0.289 0.310 RESID 24 (A): 0.113 0.213 ----- -0.489 ----- -0.264 RESID 25 (A): -1.854 ----- ----- -0.740 ----- -0.210 RESID 26 (C): -1.029 ----- ----- -1.342 -0.675 -0.338 RESID 27 (Q): -1.847 ----- ----- -3.862 ----- -0.079 RESID 28 (S): 0.557 -0.249 ----- -0.545 ----- -0.473 RESID 29 (H): -0.529 ----- ----- -1.054 -2.771 -0.052 RESID 30 (A): -0.035 ----- ----- -0.858 -0.988 -0.289 RESID 31 (F): 0.355 ----- ----- -2.271 -0.763 -0.586 RESID 32 (M): -1.564 0.003 ----- -1.464 -1.498 -0.700 RESID 33 (K): -0.626 -0.015 ----- -0.815 -1.390 -0.355 RESID 34 (G): 1.850 ----- ----- -0.538 ----- -0.138 RESID 35 (V): 0.185 0.617 ----- 0.095 -1.244 -0.388 RESID 36 (F): -0.842 ----- ----- -1.142 -1.178 -0.472 RESID 37 (T): 0.626 0.072 ----- -0.835 -0.727 0.300 RESID 38 (F): 2.370 0.132 ----- -0.102 1.891 -0.042 RESID 39 (V): -2.142 0.620 ----- 0.029 -0.835 -0.216 RESID 40 (T): -5.913 -0.177 ----- -0.798 0.802 -0.335 RESID 41 (G): 0.265 ----- ----- -0.922 ----- -0.617 RESID 42 (T): 0.068 ----- ----- 1.618 1.254 0.421 RESID 43 (G): 0.092 ----- ----- -0.458 ----- 0.397 RESID 44 (M): -0.637 -0.015 ----- -0.804 -0.519 -0.242 RESID 45 (A): -0.222 ----- ----- -0.649 -0.385 0.209 RESID 46 (F): -0.171 -0.209 ----- -1.726 -0.405 -0.413 RESID 47 (G): -0.539 ----- ----- -0.690 ----- -0.256 RESID 48 (L): -1.301 0.102 ----- -0.342 -1.238 -0.344 RESID 49 (Q): -0.384 -0.159 ----- 0.056 -1.217 0.019 RESID 50 (M): -2.299 -0.142 ----- -1.604 -5.667 -0.376 RESID 51 (F): 1.343 ----- ----- -1.230 -0.323 -0.564 RESID 52 (I): -0.163 0.079 ----- -0.168 -1.568 -0.110 RESID 53 (Q): -2.802 ----- ----- -1.109 -0.456 -0.069 RESID 54 (R): -2.013 -0.271 ----- -1.125 -1.067 -0.253 RESID 55 (K): -0.189 -0.213 ----- -1.425 -0.702 0.422 RESID 56 (F): -0.622 ----- ----- 0.390 -0.624 0.304 RESID 57 (P): ----- ----- ----- -1.226 -1.154 ----- RESID 58 (Y): 0.183 ----- ----- 0.977 0.351 0.170 RESID 59 (P): ----- ----- ----- -1.690 1.176 ----- RESID 60 (L): 5.912 ----- ----- 0.446 -2.174 0.146 RESID 61 (Q): 0.155 ----- ----- -1.014 ----- -0.586 RESID 62 (W): -0.238 ----- ----- -1.236 -0.415 -0.755 RESID 63 (S): -1.310 ----- ----- -0.495 ----- 0.040 RESID 64 (L): 1.922 ----- ----- -0.555 -0.316 -0.946 RESID 65 (L): -2.205 -0.192 ----- -0.690 -0.877 -1.020 RESID 66 (V): -2.176 0.373 ----- 0.473 -0.497 -0.522 RESID 67 (A): -2.438 -0.110 ----- -0.514 -1.097 -0.552 RESID 68 (V): 0.246 0.231 ----- -1.359 -1.237 -0.071 RESID 69 (V): 0.853 0.650 ----- -1.004 -0.102 -0.450 RESID 70 (A): 1.009 -0.254 ----- -0.311 -0.584 0.121 RESID 71 (G): -3.793 ----- ----- -0.770 ----- -0.104 RESID 72 (S): 0.900 ----- ----- -0.105 0.024 -0.218 RESID 73 (V): -0.669 ----- ----- -0.409 -0.412 -0.130 RESID 74 (V): -0.380 ----- ----- -0.726 -0.546 -0.732 RESID 75 (S): -1.843 -0.080 ----- -1.397 -0.453 0.008 RESID 76 (Y): -1.473 ----- ----- -1.436 -0.515 -0.812 RESID 77 (G): 0.870 ----- ----- -0.890 ----- -0.338 RESID 78 (V): -2.358 0.279 ----- -0.704 ----- -0.298 RESID 79 (T): -4.667 ----- ----- -3.030 0.275 -0.393 RESID 80 (R): -1.032 0.118 ----- -2.988 -0.797 -0.244 RESID 81 (V): -0.897 0.163 ----- -2.437 0.011 -0.498 RESID 82 (E): 1.087 ----- ----- -3.081 -1.400 -0.558 RESID 83 (S): -0.257 ----- ----- -2.927 0.193 0.006 RESID 84 (E): 1.360 0.036 ----- -1.794 -1.468 0.402 RESID 85 (K): -1.335 0.101 ----- -1.501 -0.752 -0.115 RESID 86 (C): -1.328 ----- ----- -1.742 -0.526 -0.413 RESID 87 (N): -0.230 -0.549 ----- -0.749 0.015 -0.308 RESID 88 (N): -1.349 -0.133 ----- -1.138 -0.990 0.013 RESID 89 (L): 0.571 0.149 ----- -0.900 -0.435 -0.540 RESID 90 (W): -2.694 ----- ----- -1.500 0.436 -0.679 RESID 91 (L): -1.670 ----- ----- -0.045 -0.901 0.074 RESID 92 (F): 3.130 ----- ----- -0.695 -0.761 -0.416 RESID 93 (L): -2.775 ----- ----- -1.190 -1.647 -0.676 RESID 94 (E): -3.785 -0.368 ----- -1.551 -0.476 -0.905 RESID 95 (T): -5.267 ----- ----- -0.673 1.665 0.101 RESID 96 (G): 3.313 ----- ----- 0.561 ----- 0.785 RESID 97 (Q): -1.736 -0.244 ----- -0.755 -0.377 -0.823 RESID 98 (L): -0.683 -0.124 ----- -0.931 -1.464 -0.221 RESID 99 (P): ----- ----- ----- 0.877 -1.638 ----- RESID 100 (K): -0.612 ----- ----- 0.006 -0.387 -0.338 RESID 101 (D): -1.405 -0.102 ----- -1.502 -1.142 -0.367 RESID 102 (R): -0.058 ----- ----- -0.172 -2.818 -0.279 RESID 103 (S): -2.417 -0.483 ----- 0.568 -1.317 -0.177 RESID 104 (T): -1.298 ----- ----- -0.758 -1.140 -0.251 RESID 105 (D): -1.033 ----- ----- 0.535 -1.931 -0.285 RESID 106 (Q): -0.522 ----- ----- 0.191 -1.826 -0.043 RESID 107 (R): 1.709 -0.261 ----- -1.213 -1.065 -0.529 DATA CS_STAT_INFO N RMS: 1.876 ppm Count: 102 Average Difference: 0.543 +/- 1.805 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 70 Average Difference: -0.016 +/- 0.339 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: 1.267 ppm Count: 106 Average Difference: 0.836 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 88 Average Difference: 0.744 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 102 Average Difference: 0.221 +/- 0.354 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 125.522 -3.932 RESID 2 (V): CA 61.600 61.600 62.418 -0.818 RESID 2 (V): CB 31.900 31.900 32.208 -0.308 RESID 2 (V): H 8.010 8.010 8.469 -0.459 RESID 3 (N): N 122.520 122.520 125.354 -2.834 RESID 3 (N): HA 4.020 4.020 5.014 -0.994 RESID 3 (N): CA 52.640 52.640 52.497 0.143 RESID 3 (N): CB 38.330 38.330 39.912 -1.582 RESID 3 (N): H 8.360 8.360 8.545 -0.185 RESID 4 (L): N 123.830 123.830 122.291 1.539 RESID 4 (L): HA 4.220 4.220 4.513 -0.293 RESID 4 (L): CA 54.620 54.620 55.260 -0.640 RESID 4 (L): CB 41.680 41.680 43.959 -2.279 RESID 4 (L): H 8.220 8.220 8.556 -0.336 RESID 5 (G): N 106.810 106.810 110.849 -4.039 RESID 5 (G): CA 45.800 45.800 44.331 1.469 RESID 5 (G): H 8.030 8.030 8.257 -0.227 RESID 6 (L): N 120.820 120.820 122.400 -1.580 RESID 6 (L): HA 4.050 4.050 4.400 -0.350 RESID 6 (L): CA 55.990 55.990 57.091 -1.101 RESID 6 (L): CB 40.800 40.800 42.123 -1.323 RESID 6 (L): H 8.030 8.030 8.437 -0.407 RESID 7 (S): N 115.540 115.540 114.734 0.806 RESID 7 (S): HA 4.100 4.100 4.122 -0.022 RESID 7 (S): CA 60.580 60.580 60.949 -0.369 RESID 7 (S): CB 62.060 62.060 62.350 -0.290 RESID 7 (S): H 8.360 8.360 8.311 0.049 RESID 8 (R): N 120.690 120.690 121.273 -0.583 RESID 8 (R): HA 4.160 4.160 4.101 0.059 RESID 8 (R): CA 57.350 57.350 59.166 -1.817 RESID 8 (R): CB 29.230 29.230 30.035 -0.805 RESID 8 (R): H 7.830 7.830 8.488 -0.658 RESID 9 (V): N 119.330 119.330 119.711 -0.381 RESID 9 (V): HA 4.170 4.170 3.652 0.518 RESID 9 (V): CA 64.720 64.720 66.334 -1.614 RESID 9 (V): CB 30.900 30.900 31.626 -0.726 RESID 9 (V): H 7.620 7.620 7.435 0.185 RESID 10 (D): N 119.520 119.520 120.013 -0.493 RESID 10 (D): CA 54.960 54.960 57.473 -2.513 RESID 10 (D): CB 37.800 37.800 40.603 -2.803 RESID 10 (D): H 8.180 8.180 8.153 0.027 RESID 11 (D): N 121.550 121.550 120.242 1.308 RESID 11 (D): CA 54.440 54.440 57.097 -2.657 RESID 11 (D): CB 37.840 37.840 40.685 -2.845 RESID 11 (D): H 7.950 7.950 8.314 -0.364 RESID 12 (A): N 120.220 120.220 123.317 -3.097 RESID 12 (A): CA 54.370 54.370 55.356 -0.986 RESID 12 (A): CB 24.730 24.730 18.683 6.047 RESID 12 (A): H 8.090 8.090 7.954 0.136 RESID 13 (V): N 116.910 116.910 118.205 -1.295 RESID 13 (V): HA 4.140 4.140 3.661 0.479 RESID 13 (V): CA 64.900 64.900 65.695 -0.795 RESID 13 (V): CB 31.000 31.000 31.847 -0.847 RESID 13 (V): H 7.980 7.980 8.297 -0.317 RESID 14 (A): N 122.200 122.200 121.979 0.221 RESID 14 (A): HA 4.020 4.020 4.041 -0.021 RESID 14 (A): CA 53.800 53.800 55.053 -1.253 RESID 14 (A): CB 17.790 17.790 18.204 -0.414 RESID 14 (A): H 8.030 8.030 7.968 0.062 RESID 15 (A): N 118.600 118.600 118.207 0.393 RESID 15 (A): CA 53.230 53.230 54.331 -1.101 RESID 15 (A): CB 18.010 18.010 18.596 -0.586 RESID 15 (A): H 7.530 7.530 8.110 -0.580 RESID 16 (K): N 115.820 115.820 117.341 -1.521 RESID 16 (K): HA 4.080 4.080 4.321 -0.241 RESID 16 (K): CA 55.670 55.670 56.630 -0.960 RESID 16 (K): CB 32.640 32.640 33.365 -0.725 RESID 16 (K): H 7.490 7.490 7.785 -0.295 RESID 17 (H): N 116.790 116.790 119.234 -2.444 RESID 17 (H): HA 4.100 4.100 4.939 -0.839 RESID 17 (H): CA 52.820 52.820 52.695 0.125 RESID 17 (H): CB 28.400 28.400 31.426 -3.026 RESID 17 (H): H 8.130 8.130 7.836 0.294 RESID 18 (P): CA 63.800 63.800 62.755 1.045 RESID 18 (P): CB 30.800 30.800 32.544 -1.744 RESID 19 (G): N 110.260 110.260 110.309 -0.049 RESID 19 (G): CA 45.490 45.490 45.073 0.417 RESID 19 (G): H 8.730 8.730 8.373 0.357 RESID 20 (L): N 122.650 122.650 126.766 -4.116 RESID 20 (L): HA 4.090 4.090 4.191 -0.101 RESID 20 (L): CA 57.060 57.060 59.278 -2.218 RESID 20 (L): H 7.980 7.980 8.382 -0.402 RESID 21 (G): N 107.000 107.000 106.424 0.576 RESID 21 (G): CA 46.710 46.710 47.278 -0.568 RESID 21 (G): H 8.570 8.570 8.501 0.069 RESID 22 (E): N 121.610 121.610 122.437 -0.827 RESID 22 (E): HA 3.990 3.990 4.080 -0.090 RESID 22 (E): CA 58.280 58.280 59.609 -1.329 RESID 22 (E): CB 28.010 28.010 29.347 -1.337 RESID 22 (E): H 8.100 8.100 8.352 -0.252 RESID 23 (Y): N 120.870 120.870 119.723 1.147 RESID 23 (Y): CA 60.380 60.380 60.700 -0.320 RESID 23 (Y): CB 37.750 37.750 37.792 -0.042 RESID 23 (Y): H 7.910 7.910 8.966 -1.056 RESID 24 (A): N 121.420 121.420 121.887 -0.467 RESID 24 (A): HA 4.140 4.140 4.185 -0.045 RESID 24 (A): CA 54.260 54.260 54.537 -0.277 RESID 24 (A): H 8.410 8.410 8.509 -0.099 RESID 25 (A): N 120.220 120.220 121.987 -1.767 RESID 25 (A): CA 54.370 54.370 55.128 -0.758 RESID 25 (A): H 8.090 8.090 8.185 -0.095 RESID 26 (C): N 116.760 116.760 117.579 -0.819 RESID 26 (C): CA 61.180 61.180 63.178 -1.998 RESID 26 (C): CB 26.390 26.390 27.669 -1.279 RESID 26 (C): H 7.950 7.950 8.666 -0.716 RESID 27 (Q): N 118.690 118.690 120.182 -1.492 RESID 27 (Q): CA 55.970 55.970 59.361 -3.391 RESID 27 (Q): H 8.060 8.060 8.243 -0.183 RESID 28 (S): N 115.490 115.490 116.368 -0.878 RESID 28 (S): HA 3.990 3.990 4.114 -0.124 RESID 28 (S): CA 61.110 61.110 62.090 -0.980 RESID 28 (S): H 7.980 7.980 8.428 -0.448 RESID 29 (H): N 120.880 120.880 120.816 0.064 RESID 29 (H): CA 58.190 58.190 59.555 -1.365 RESID 29 (H): CB 27.460 27.460 30.067 -2.607 RESID 29 (H): H 8.180 8.180 8.312 -0.132 RESID 30 (A): N 122.920 122.920 122.850 0.070 RESID 30 (A): CA 54.560 54.560 55.282 -0.722 RESID 30 (A): CB 17.490 17.490 18.546 -1.056 RESID 30 (A): H 8.040 8.040 8.239 -0.199 RESID 31 (F): N 119.340 119.340 118.991 0.349 RESID 31 (F): CA 60.370 60.370 61.924 -1.554 RESID 31 (F): CB 38.520 38.520 39.248 -0.728 RESID 31 (F): H 8.230 8.230 8.807 -0.577 RESID 32 (M): N 118.110 118.110 119.616 -1.506 RESID 32 (M): HA 4.050 4.050 3.960 0.090 RESID 32 (M): CA 58.280 58.280 60.014 -1.734 RESID 32 (M): CB 31.090 31.090 32.582 -1.492 RESID 32 (M): H 8.120 8.120 8.469 -0.349 RESID 33 (K): N 119.040 119.040 118.903 0.137 RESID 33 (K): HA 3.930 3.930 4.056 -0.126 RESID 33 (K): CA 59.040 59.040 59.816 -0.776 RESID 33 (K): CB 30.990 30.990 32.386 -1.396 RESID 33 (K): H 7.970 7.970 8.596 -0.626 RESID 34 (G): N 108.840 108.840 107.921 0.919 RESID 34 (G): CA 46.610 46.610 47.105 -0.495 RESID 34 (G): H 8.030 8.030 8.283 -0.253 RESID 35 (V): N 122.910 122.910 122.126 0.784 RESID 35 (V): HA 4.220 4.220 3.652 0.568 RESID 35 (V): CA 66.310 66.310 65.364 0.946 RESID 35 (V): CB 30.560 30.560 31.828 -1.268 RESID 35 (V): H 8.090 8.090 8.301 -0.211 RESID 36 (F): N 120.020 120.020 121.028 -1.008 RESID 36 (F): CA 61.350 61.350 61.582 -0.232 RESID 36 (F): CB 38.090 38.090 39.052 -0.962 RESID 36 (F): H 8.350 8.350 8.493 -0.143 RESID 37 (T): N 116.980 116.980 117.144 -0.164 RESID 37 (T): HA 4.050 4.050 3.842 0.208 RESID 37 (T): CA 66.000 66.000 67.192 -1.192 RESID 37 (T): CB 68.270 68.270 68.778 -0.508 RESID 37 (T): H 8.520 8.520 8.613 -0.093 RESID 38 (F): N 123.090 123.090 121.110 1.980 RESID 38 (F): HA 4.360 4.360 4.215 0.145 RESID 38 (F): CA 61.140 61.140 61.712 -0.572 RESID 38 (F): CB 41.200 41.200 39.391 1.809 RESID 38 (F): H 8.010 8.010 8.021 -0.011 RESID 39 (V): N 117.280 117.280 117.183 0.097 RESID 39 (V): HA 4.210 4.210 3.662 0.548 RESID 39 (V): CA 66.000 66.000 64.975 1.024 RESID 39 (V): CB 30.860 30.860 31.941 -1.081 RESID 39 (V): H 8.530 8.530 8.381 0.149 RESID 40 (T): N 109.470 109.470 113.975 -4.505 RESID 40 (T): HA 4.060 4.060 3.873 0.187 RESID 40 (T): CA 63.390 63.390 65.662 -2.272 RESID 40 (T): CB 68.650 68.650 69.148 -0.498 RESID 40 (T): H 7.700 7.700 7.695 0.005 RESID 41 (G): N 110.770 110.770 107.860 2.910 RESID 41 (G): CA 45.580 45.580 45.527 0.053 RESID 41 (G): H 7.700 7.700 8.273 -0.573 RESID 42 (T): N 114.520 114.520 112.557 1.963 RESID 42 (T): CA 63.300 63.300 62.790 0.510 RESID 42 (T): CB 69.490 69.490 68.848 0.642 RESID 42 (T): H 7.720 7.720 7.836 -0.116 RESID 43 (G): N 109.540 109.540 111.663 -2.123 RESID 43 (G): CA 46.250 46.250 46.222 0.028 RESID 43 (G): H 8.110 8.110 8.545 -0.435 RESID 44 (M): N 120.240 120.240 121.096 -0.856 RESID 44 (M): HA 4.100 4.100 4.002 0.098 RESID 44 (M): CA 57.700 57.700 58.889 -1.189 RESID 44 (M): CB 32.030 32.030 32.213 -0.183 RESID 44 (M): H 7.730 7.730 8.169 -0.439 RESID 45 (A): N 121.560 121.560 121.059 0.501 RESID 45 (A): CA 54.440 54.440 55.066 -0.626 RESID 45 (A): CB 17.400 17.400 17.943 -0.543 RESID 45 (A): H 7.950 7.950 7.708 0.242 RESID 46 (F): N 118.260 118.260 119.481 -1.221 RESID 46 (F): HA 3.930 3.930 4.449 -0.519 RESID 46 (F): CA 59.820 59.820 60.872 -1.052 RESID 46 (F): CB 38.260 38.260 38.772 -0.512 RESID 46 (F): H 7.860 7.860 8.224 -0.364 RESID 47 (G): N 107.300 107.300 108.485 -1.185 RESID 47 (G): CA 46.560 46.560 47.420 -0.861 RESID 47 (G): H 8.200 8.200 8.734 -0.534 RESID 48 (L): N 121.920 121.920 122.953 -1.033 RESID 48 (L): HA 4.040 4.040 4.000 0.040 RESID 48 (L): CA 57.580 57.580 58.654 -1.074 RESID 48 (L): CB 40.790 40.790 41.916 -1.126 RESID 48 (L): H 8.180 8.180 8.218 -0.038 RESID 49 (Q): N 118.270 118.270 118.130 0.140 RESID 49 (Q): HA 3.830 3.830 3.896 -0.066 RESID 49 (Q): CA 58.880 58.880 59.064 -0.184 RESID 49 (Q): CB 27.240 27.240 28.493 -1.253 RESID 49 (Q): H 8.080 8.080 8.139 -0.059 RESID 50 (M): N 117.630 117.630 119.963 -2.333 RESID 50 (M): HA 4.010 4.010 4.151 -0.141 RESID 50 (M): CA 57.730 57.730 59.126 -1.396 RESID 50 (M): CB 27.160 27.160 32.767 -5.607 RESID 50 (M): H 7.880 7.880 8.438 -0.558 RESID 51 (F): N 119.550 119.550 120.250 -0.700 RESID 51 (F): CA 60.850 60.850 61.726 -0.876 RESID 51 (F): CB 38.720 38.720 38.946 -0.226 RESID 51 (F): H 7.890 7.890 8.432 -0.542 RESID 52 (I): N 117.950 117.950 117.597 0.353 RESID 52 (I): HA 4.050 4.050 3.999 0.051 RESID 52 (I): CA 63.560 63.560 62.684 0.876 RESID 52 (I): CB 36.810 36.810 37.900 -1.090 RESID 52 (I): H 8.110 8.110 8.215 -0.105 RESID 53 (Q): N 117.360 117.360 118.883 -1.523 RESID 53 (Q): CA 57.200 57.200 58.572 -1.372 RESID 53 (Q): CB 27.870 27.870 28.390 -0.520 RESID 53 (Q): H 7.930 7.930 8.468 -0.538 RESID 54 (R): N 116.840 116.840 118.751 -1.911 RESID 54 (R): HA 3.950 3.950 4.187 -0.237 RESID 54 (R): CA 56.480 56.480 58.167 -1.687 RESID 54 (R): CB 28.970 28.970 30.030 -1.060 RESID 54 (R): H 7.540 7.540 7.921 -0.381 RESID 55 (K): N 117.900 117.900 117.669 0.231 RESID 55 (K): HA 4.080 4.080 4.323 -0.243 RESID 55 (K): CA 55.030 55.030 56.273 -1.244 RESID 55 (K): CB 32.010 32.010 32.737 -0.727 RESID 55 (K): H 7.660 7.660 7.492 0.168 RESID 56 (F): N 121.060 121.060 120.965 0.095 RESID 56 (F): CA 55.190 55.190 56.038 -0.848 RESID 56 (F): CB 38.970 38.970 39.309 -0.339 RESID 56 (F): H 8.080 8.080 7.899 0.181 RESID 57 (P): CA 62.390 62.390 63.776 -1.386 RESID 57 (P): CB 30.580 30.580 31.818 -1.238 RESID 58 (Y): N 120.240 120.240 119.979 0.261 RESID 58 (Y): CA 55.770 55.770 54.657 1.113 RESID 58 (Y): CB 40.220 40.220 39.475 0.745 RESID 58 (Y): H 7.700 7.700 7.913 -0.213 RESID 59 (P): CA 62.130 62.130 63.700 -1.570 RESID 59 (P): CB 33.340 33.340 32.278 1.062 RESID 60 (L): N 122.210 122.210 120.379 1.831 RESID 60 (L): CA 54.250 54.250 54.957 -0.707 RESID 60 (L): CB 41.470 41.470 42.632 -1.162 RESID 60 (L): H 7.880 7.880 7.923 -0.043 RESID 61 (Q): N 122.470 122.470 121.321 1.149 RESID 61 (Q): CA 54.170 54.170 55.500 -1.330 RESID 61 (Q): H 7.970 7.970 8.175 -0.205 RESID 62 (W): N 124.590 124.590 125.104 -0.514 RESID 62 (W): CA 59.830 59.830 60.115 -0.285 RESID 62 (W): CB 28.800 28.800 29.284 -0.484 RESID 62 (W): H 8.240 8.240 8.466 -0.226 RESID 63 (S): N 113.320 113.320 115.119 -1.799 RESID 63 (S): CA 61.100 61.100 61.554 -0.454 RESID 63 (S): H 8.410 8.410 8.020 0.390 RESID 64 (L): N 123.230 123.230 121.336 1.894 RESID 64 (L): CA 56.880 56.880 57.491 -0.611 RESID 64 (L): CB 40.830 40.830 41.203 -0.373 RESID 64 (L): H 7.230 7.230 7.985 -0.755 RESID 65 (L): N 119.400 119.400 120.707 -1.307 RESID 65 (L): HA 3.890 3.890 4.048 -0.158 RESID 65 (L): CA 57.580 57.580 58.310 -0.730 RESID 65 (L): CB 40.710 40.710 42.020 -1.310 RESID 65 (L): H 7.510 7.510 8.249 -0.739 RESID 66 (V): N 116.950 116.950 119.204 -2.254 RESID 66 (V): HA 3.960 3.960 3.598 0.362 RESID 66 (V): CA 66.260 66.260 66.644 -0.383 RESID 66 (V): CB 30.570 30.570 31.079 -0.509 RESID 66 (V): H 7.950 7.950 8.182 -0.232 RESID 67 (A): N 120.650 120.650 122.683 -2.033 RESID 67 (A): HA 4.000 4.000 4.108 -0.108 RESID 67 (A): CA 54.780 54.780 55.402 -0.622 RESID 67 (A): CB 17.440 17.440 18.294 -0.854 RESID 67 (A): H 7.450 7.450 8.162 -0.712 RESID 68 (V): N 118.440 118.440 118.776 -0.336 RESID 68 (V): HA 3.750 3.750 3.686 0.064 RESID 68 (V): CA 65.250 65.250 66.211 -0.961 RESID 68 (V): CB 30.850 30.850 31.715 -0.865 RESID 68 (V): H 7.960 7.960 7.898 0.062 RESID 69 (V): N 120.800 120.800 120.546 0.254 RESID 69 (V): HA 4.220 4.220 3.648 0.572 RESID 69 (V): CA 66.020 66.020 66.501 -0.481 RESID 69 (V): CB 30.850 30.850 31.571 -0.721 RESID 69 (V): H 8.080 8.080 8.493 -0.413 RESID 70 (A): N 121.740 121.740 120.493 1.247 RESID 70 (A): HA 3.920 3.920 4.220 -0.300 RESID 70 (A): CA 54.920 54.920 55.441 -0.522 RESID 70 (A): CB 17.620 17.620 18.064 -0.444 RESID 70 (A): H 8.660 8.660 8.562 0.098 RESID 71 (G): N 103.450 103.450 106.953 -3.503 RESID 71 (G): CA 46.300 46.300 46.839 -0.539 RESID 71 (G): H 8.010 8.010 8.079 -0.069 RESID 72 (S): N 118.160 118.160 116.887 1.273 RESID 72 (S): CA 61.260 61.260 61.496 -0.236 RESID 72 (S): CB 62.870 62.870 63.138 -0.268 RESID 72 (S): H 7.870 7.870 8.001 -0.131 RESID 73 (V): N 121.340 121.340 122.301 -0.961 RESID 73 (V): CA 65.750 65.750 66.168 -0.419 RESID 73 (V): CB 30.740 30.740 31.148 -0.408 RESID 73 (V): H 8.050 8.050 8.251 -0.201 RESID 74 (V): N 118.680 118.680 119.285 -0.605 RESID 74 (V): CA 65.770 65.770 66.599 -0.829 RESID 74 (V): CB 30.740 30.740 30.514 0.226 RESID 74 (V): H 7.880 7.880 8.657 -0.777 RESID 75 (S): N 114.750 114.750 116.592 -1.842 RESID 75 (S): HA 4.100 4.100 4.210 -0.110 RESID 75 (S): CA 60.870 60.870 62.193 -1.323 RESID 75 (S): CB 62.340 62.340 62.911 -0.571 RESID 75 (S): H 7.870 7.870 8.069 -0.199 RESID 76 (Y): N 121.110 121.110 123.038 -1.928 RESID 76 (Y): CA 60.050 60.050 61.646 -1.596 RESID 76 (Y): CB 37.980 37.980 38.536 -0.556 RESID 76 (Y): H 7.860 7.860 8.524 -0.664 RESID 77 (G): N 107.300 107.300 106.811 0.489 RESID 77 (G): CA 46.560 46.560 47.219 -0.659 RESID 77 (G): H 8.200 8.200 8.654 -0.454 RESID 78 (V): N 119.470 119.470 121.376 -1.906 RESID 78 (V): HA 4.170 4.170 3.810 0.360 RESID 78 (V): CA 64.650 64.650 65.277 -0.627 RESID 78 (V): H 8.140 8.140 8.656 -0.516 RESID 79 (T): N 112.100 112.100 116.736 -4.636 RESID 79 (T): CA 63.460 63.460 66.496 -3.036 RESID 79 (T): CB 68.650 68.650 68.525 0.125 RESID 79 (T): H 7.640 7.640 8.009 -0.369 RESID 80 (R): N 120.770 120.770 121.854 -1.084 RESID 80 (R): HA 4.160 4.160 4.056 0.104 RESID 80 (R): CA 56.790 56.790 59.335 -2.545 RESID 80 (R): CB 29.430 29.430 29.925 -0.495 RESID 80 (R): H 7.680 7.680 7.914 -0.234 RESID 81 (V): N 118.370 118.370 119.566 -1.196 RESID 81 (V): HA 3.920 3.920 3.773 0.147 RESID 81 (V): CA 63.340 63.340 65.722 -2.382 RESID 81 (V): CB 31.260 31.260 31.079 0.181 RESID 81 (V): H 7.730 7.730 8.271 -0.541 RESID 82 (E): N 120.620 120.620 119.613 1.007 RESID 82 (E): CA 56.320 56.320 59.681 -3.361 RESID 82 (E): CB 27.930 27.930 29.391 -1.461 RESID 82 (E): H 7.920 7.920 8.558 -0.638 RESID 83 (S): N 116.240 116.240 115.665 0.575 RESID 83 (S): CA 59.250 59.250 61.907 -2.657 RESID 83 (S): CB 63.160 63.160 63.009 0.151 RESID 83 (S): H 7.960 7.960 8.079 -0.119 RESID 84 (E): N 123.280 123.280 121.688 1.592 RESID 84 (E): HA 4.080 4.080 4.011 0.069 RESID 84 (E): CA 57.860 57.860 59.451 -1.591 RESID 84 (E): CB 28.190 28.190 29.721 -1.531 RESID 84 (E): H 8.470 8.470 8.061 0.409 RESID 85 (K): N 118.650 118.650 119.609 -0.959 RESID 85 (K): HA 4.100 4.100 4.139 -0.039 RESID 85 (K): CA 57.780 57.780 59.461 -1.681 RESID 85 (K): CB 31.380 31.380 32.352 -0.972 RESID 85 (K): H 7.940 7.940 8.160 -0.220 RESID 86 (C): N 117.070 117.070 118.504 -1.434 RESID 86 (C): CA 60.910 60.910 61.752 -0.842 RESID 86 (C): CB 26.740 26.740 26.258 0.482 RESID 86 (C): H 7.840 7.840 8.428 -0.588 RESID 87 (N): N 119.370 119.370 119.431 -0.061 RESID 87 (N): HA 4.130 4.130 4.623 -0.493 RESID 87 (N): CA 55.750 55.750 56.541 -0.791 RESID 87 (N): CB 38.050 38.050 38.389 -0.339 RESID 87 (N): H 8.110 8.110 8.573 -0.463 RESID 88 (N): N 117.570 117.570 119.587 -2.017 RESID 88 (N): HA 4.280 4.280 4.429 -0.149 RESID 88 (N): CA 55.190 55.190 56.736 -1.546 RESID 88 (N): CB 37.400 37.400 38.753 -1.353 RESID 88 (N): H 8.280 8.280 8.362 -0.082 RESID 89 (L): N 121.940 121.940 121.828 0.112 RESID 89 (L): HA 4.070 4.070 4.203 -0.133 RESID 89 (L): CA 57.580 57.580 58.481 -0.901 RESID 89 (L): CB 40.490 40.490 42.135 -1.645 RESID 89 (L): H 7.790 7.790 8.191 -0.401 RESID 90 (W): N 119.220 119.220 121.478 -2.258 RESID 90 (W): CA 59.120 59.120 60.812 -1.692 RESID 90 (W): CB 28.800 28.800 28.968 -0.168 RESID 90 (W): H 7.850 7.850 8.716 -0.866 RESID 91 (L): N 117.870 117.870 119.973 -2.103 RESID 91 (L): CA 57.300 57.300 58.049 -0.749 RESID 91 (L): CB 40.610 40.610 41.612 -1.002 RESID 91 (L): H 7.920 7.920 7.963 -0.043 RESID 92 (F): N 121.280 121.280 117.182 4.098 RESID 92 (F): CA 60.390 60.390 61.599 -1.209 RESID 92 (F): CB 37.980 37.980 38.728 -0.748 RESID 92 (F): H 7.860 7.860 7.848 0.012 RESID 93 (L): N 119.860 119.860 120.644 -0.784 RESID 93 (L): CA 56.860 56.860 57.973 -1.113 RESID 93 (L): CB 40.550 40.550 41.507 -0.957 RESID 93 (L): H 7.980 7.980 8.712 -0.732 RESID 94 (E): N 114.660 114.660 118.509 -3.849 RESID 94 (E): HA 3.810 3.810 4.143 -0.333 RESID 94 (E): CA 57.210 57.210 58.917 -1.707 RESID 94 (E): CB 28.470 28.470 29.410 -0.940 RESID 94 (E): H 7.890 7.890 8.106 -0.216 RESID 95 (T): N 108.260 108.260 111.545 -3.285 RESID 95 (T): CA 62.150 62.150 62.135 0.015 RESID 95 (T): CB 70.810 70.810 69.575 1.236 RESID 95 (T): H 7.690 7.690 7.863 -0.173 RESID 96 (G): N 112.220 112.220 109.986 2.234 RESID 96 (G): CA 45.410 45.410 45.064 0.346 RESID 96 (G): H 8.240 8.240 7.546 0.694 RESID 97 (Q): N 117.950 117.950 119.921 -1.971 RESID 97 (Q): HA 4.200 4.200 4.355 -0.155 RESID 97 (Q): CA 54.430 54.430 55.574 -1.144 RESID 97 (Q): CB 29.910 29.910 29.954 -0.044 RESID 97 (Q): H 7.640 7.640 7.972 -0.332 RESID 98 (L): N 123.810 123.810 126.216 -2.406 RESID 98 (L): HA 4.360 4.360 4.361 -0.001 RESID 98 (L): CA 52.650 52.650 53.391 -0.741 RESID 98 (L): CB 40.460 40.460 41.441 -0.981 RESID 98 (L): H 8.270 8.270 8.372 -0.102 RESID 99 (P): CA 63.180 63.180 61.915 1.265 RESID 99 (P): CB 30.840 30.840 32.666 -1.826 RESID 100 (K): N 120.630 120.630 120.645 -0.015 RESID 100 (K): CA 55.730 55.730 58.461 -2.731 RESID 100 (K): CB 32.280 32.280 32.605 -0.326 RESID 100 (K): H 8.090 8.090 8.416 -0.326 RESID 101 (D): N 120.920 120.920 116.374 4.546 RESID 101 (D): HA 4.190 4.190 4.666 -0.476 RESID 101 (D): CA 54.000 54.000 53.873 0.127 RESID 101 (D): CB 40.330 40.330 42.181 -1.851 RESID 101 (D): H 8.190 8.190 8.040 0.150 RESID 102 (R): N 122.210 122.210 119.940 2.270 RESID 102 (R): CA 55.590 55.590 55.424 0.166 RESID 102 (R): CB 29.630 29.630 30.922 -1.292 RESID 102 (R): H 8.130 8.130 8.232 -0.102 RESID 103 (S): N 117.230 117.230 119.482 -2.252 RESID 103 (S): HA 4.280 4.280 4.659 -0.379 RESID 103 (S): CA 58.470 58.470 57.774 0.696 RESID 103 (S): CB 63.080 63.080 64.145 -1.065 RESID 103 (S): H 8.290 8.290 8.486 -0.196 RESID 104 (T): N 115.430 115.430 119.091 -3.661 RESID 104 (T): CA 61.570 61.570 63.368 -1.798 RESID 104 (T): CB 69.030 69.030 69.426 -0.396 RESID 104 (T): H 8.020 8.020 8.460 -0.440 RESID 105 (D): N 122.780 122.780 124.830 -2.050 RESID 105 (D): CA 54.210 54.210 53.737 0.473 RESID 105 (D): CB 40.380 40.380 42.561 -2.181 RESID 105 (D): H 8.120 8.120 8.364 -0.244 RESID 106 (Q): N 120.960 120.960 120.831 0.129 RESID 106 (Q): CA 55.420 55.420 56.113 -0.693 RESID 106 (Q): CB 28.310 28.310 30.098 -1.788 RESID 106 (Q): H 8.140 8.140 8.649 -0.509 RESID 107 (R): N 123.010 123.010 124.493 -1.483 RESID 107 (R): HA 4.210 4.210 4.625 -0.415 RESID 107 (R): CA 55.560 55.560 56.435 -0.875 RESID 107 (R): CB 29.920 29.920 31.292 -1.372 RESID 107 (R): H 8.180 8.180 8.628 -0.448 N HA C CA CB H RESID 3 (N): -2.834 -0.994 ----- 0.143 -1.582 -0.185 RESID 4 (L): 1.539 -0.293 ----- -0.640 -2.279 -0.336 RESID 5 (G): -4.039 ----- ----- 1.469 ----- -0.227 RESID 6 (L): -1.580 -0.350 ----- -1.101 -1.323 -0.407 RESID 7 (S): 0.806 -0.022 ----- -0.369 -0.290 0.049 RESID 8 (R): -0.583 0.059 ----- -1.817 -0.805 -0.658 RESID 9 (V): -0.381 0.518 ----- -1.614 -0.726 0.185 RESID 10 (D): -0.493 ----- ----- -2.513 -2.803 0.027 RESID 11 (D): 1.308 ----- ----- -2.657 -2.845 -0.364 RESID 12 (A): -3.097 ----- ----- -0.986 6.047 0.136 RESID 13 (V): -1.295 0.479 ----- -0.795 -0.847 -0.317 RESID 14 (A): 0.221 -0.021 ----- -1.253 -0.414 0.062 RESID 15 (A): 0.393 ----- ----- -1.101 -0.586 -0.580 RESID 16 (K): -1.521 -0.241 ----- -0.960 -0.725 -0.295 RESID 17 (H): -2.444 -0.839 ----- 0.125 -3.026 0.294 RESID 18 (P): ----- ----- ----- 1.045 -1.744 ----- RESID 19 (G): -0.049 ----- ----- 0.417 ----- 0.357 RESID 20 (L): -4.116 -0.101 ----- -2.218 ----- -0.402 RESID 21 (G): 0.576 ----- ----- -0.568 ----- 0.069 RESID 22 (E): -0.827 -0.090 ----- -1.329 -1.337 -0.252 RESID 23 (Y): 1.147 ----- ----- -0.320 -0.042 -1.056 RESID 24 (A): -0.467 -0.045 ----- -0.277 ----- -0.099 RESID 25 (A): -1.767 ----- ----- -0.758 ----- -0.095 RESID 26 (C): -0.819 ----- ----- -1.998 -1.279 -0.716 RESID 27 (Q): -1.492 ----- ----- -3.391 ----- -0.183 RESID 28 (S): -0.878 -0.124 ----- -0.980 ----- -0.448 RESID 29 (H): 0.064 ----- ----- -1.365 -2.607 -0.132 RESID 30 (A): 0.070 ----- ----- -0.722 -1.056 -0.199 RESID 31 (F): 0.349 ----- ----- -1.554 -0.728 -0.577 RESID 32 (M): -1.506 0.090 ----- -1.734 -1.492 -0.349 RESID 33 (K): 0.137 -0.126 ----- -0.776 -1.396 -0.626 RESID 34 (G): 0.919 ----- ----- -0.495 ----- -0.253 RESID 35 (V): 0.784 0.568 ----- 0.946 -1.268 -0.211 RESID 36 (F): -1.008 ----- ----- -0.232 -0.962 -0.143 RESID 37 (T): -0.164 0.208 ----- -1.192 -0.508 -0.093 RESID 38 (F): 1.980 0.145 ----- -0.572 1.809 -0.011 RESID 39 (V): 0.097 0.548 ----- 1.024 -1.081 0.149 RESID 40 (T): -4.505 0.187 ----- -2.272 -0.498 0.005 RESID 41 (G): 2.910 ----- ----- 0.053 ----- -0.573 RESID 42 (T): 1.963 ----- ----- 0.510 0.642 -0.116 RESID 43 (G): -2.123 ----- ----- 0.028 ----- -0.435 RESID 44 (M): -0.856 0.098 ----- -1.189 -0.183 -0.439 RESID 45 (A): 0.501 ----- ----- -0.626 -0.543 0.242 RESID 46 (F): -1.221 -0.519 ----- -1.052 -0.512 -0.364 RESID 47 (G): -1.185 ----- ----- -0.861 ----- -0.534 RESID 48 (L): -1.033 0.040 ----- -1.074 -1.126 -0.038 RESID 49 (Q): 0.140 -0.066 ----- -0.184 -1.253 -0.059 RESID 50 (M): -2.333 -0.141 ----- -1.396 -5.607 -0.558 RESID 51 (F): -0.700 ----- ----- -0.876 -0.226 -0.542 RESID 52 (I): 0.353 0.051 ----- 0.876 -1.090 -0.105 RESID 53 (Q): -1.523 ----- ----- -1.372 -0.520 -0.538 RESID 54 (R): -1.911 -0.237 ----- -1.687 -1.060 -0.381 RESID 55 (K): 0.231 -0.243 ----- -1.244 -0.727 0.168 RESID 56 (F): 0.095 ----- ----- -0.848 -0.339 0.181 RESID 57 (P): ----- ----- ----- -1.386 -1.238 ----- RESID 58 (Y): 0.261 ----- ----- 1.113 0.745 -0.213 RESID 59 (P): ----- ----- ----- -1.570 1.062 ----- RESID 60 (L): 1.831 ----- ----- -0.707 -1.162 -0.043 RESID 61 (Q): 1.149 ----- ----- -1.330 ----- -0.205 RESID 62 (W): -0.514 ----- ----- -0.285 -0.484 -0.226 RESID 63 (S): -1.799 ----- ----- -0.454 ----- 0.390 RESID 64 (L): 1.894 ----- ----- -0.611 -0.373 -0.755 RESID 65 (L): -1.307 -0.158 ----- -0.730 -1.310 -0.739 RESID 66 (V): -2.254 0.362 ----- -0.383 -0.509 -0.232 RESID 67 (A): -2.033 -0.108 ----- -0.622 -0.854 -0.712 RESID 68 (V): -0.336 0.064 ----- -0.961 -0.865 0.062 RESID 69 (V): 0.254 0.572 ----- -0.481 -0.721 -0.413 RESID 70 (A): 1.247 -0.300 ----- -0.522 -0.444 0.098 RESID 71 (G): -3.503 ----- ----- -0.539 ----- -0.069 RESID 72 (S): 1.273 ----- ----- -0.236 -0.268 -0.131 RESID 73 (V): -0.961 ----- ----- -0.419 -0.408 -0.201 RESID 74 (V): -0.605 ----- ----- -0.829 0.226 -0.777 RESID 75 (S): -1.842 -0.110 ----- -1.323 -0.571 -0.199 RESID 76 (Y): -1.928 ----- ----- -1.596 -0.556 -0.664 RESID 77 (G): 0.489 ----- ----- -0.659 ----- -0.454 RESID 78 (V): -1.906 0.360 ----- -0.627 ----- -0.516 RESID 79 (T): -4.636 ----- ----- -3.036 0.125 -0.369 RESID 80 (R): -1.084 0.104 ----- -2.545 -0.495 -0.234 RESID 81 (V): -1.196 0.147 ----- -2.382 0.181 -0.541 RESID 82 (E): 1.007 ----- ----- -3.361 -1.461 -0.638 RESID 83 (S): 0.575 ----- ----- -2.657 0.151 -0.119 RESID 84 (E): 1.592 0.069 ----- -1.591 -1.531 0.409 RESID 85 (K): -0.959 -0.039 ----- -1.681 -0.972 -0.220 RESID 86 (C): -1.434 ----- ----- -0.842 0.482 -0.588 RESID 87 (N): -0.061 -0.493 ----- -0.791 -0.339 -0.463 RESID 88 (N): -2.017 -0.149 ----- -1.546 -1.353 -0.082 RESID 89 (L): 0.112 -0.133 ----- -0.901 -1.645 -0.401 RESID 90 (W): -2.258 ----- ----- -1.692 -0.168 -0.866 RESID 91 (L): -2.103 ----- ----- -0.749 -1.002 -0.043 RESID 92 (F): 4.098 ----- ----- -1.209 -0.748 0.012 RESID 93 (L): -0.784 ----- ----- -1.113 -0.957 -0.732 RESID 94 (E): -3.849 -0.333 ----- -1.707 -0.940 -0.216 RESID 95 (T): -3.285 ----- ----- 0.015 1.236 -0.173 RESID 96 (G): 2.234 ----- ----- 0.346 ----- 0.694 RESID 97 (Q): -1.971 -0.155 ----- -1.144 -0.044 -0.332 RESID 98 (L): -2.406 -0.001 ----- -0.741 -0.981 -0.102 RESID 99 (P): ----- ----- ----- 1.265 -1.826 ----- RESID 100 (K): -0.015 ----- ----- -2.731 -0.326 -0.326 RESID 101 (D): 4.546 -0.476 ----- 0.127 -1.851 0.150 RESID 102 (R): 2.270 ----- ----- 0.166 -1.292 -0.102 RESID 103 (S): -2.252 -0.379 ----- 0.696 -1.065 -0.196 RESID 104 (T): -3.661 ----- ----- -1.798 -0.396 -0.440 RESID 105 (D): -2.050 ----- ----- 0.473 -2.181 -0.244 RESID 106 (Q): 0.129 ----- ----- -0.693 -1.788 -0.509 RESID 107 (R): -1.483 -0.415 ----- -0.875 -1.372 -0.448 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 102 Average Difference: 0.663 +/- 1.768 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 70 Average Difference: 0.031 +/- 0.300 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: 1.304 ppm Count: 106 Average Difference: 0.877 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.452 ppm Count: 88 Average Difference: 0.790 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 102 Average Difference: 0.251 +/- 0.307 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 124.504 -2.914 RESID 2 (V): CA 61.600 61.600 62.486 -0.886 RESID 2 (V): CB 31.900 31.900 33.181 -1.281 RESID 2 (V): H 8.010 8.010 8.446 -0.436 RESID 3 (N): N 122.520 122.520 123.267 -0.747 RESID 3 (N): HA 4.020 4.020 4.664 -0.644 RESID 3 (N): CA 52.640 52.640 54.132 -1.492 RESID 3 (N): CB 38.330 38.330 38.636 -0.305 RESID 3 (N): H 8.360 8.360 8.795 -0.435 RESID 4 (L): N 123.830 123.830 120.957 2.873 RESID 4 (L): HA 4.220 4.220 4.167 0.053 RESID 4 (L): CA 54.620 54.620 55.977 -1.357 RESID 4 (L): CB 41.680 41.680 42.276 -0.596 RESID 4 (L): H 8.220 8.220 8.027 0.193 RESID 5 (G): N 106.810 106.810 105.693 1.117 RESID 5 (G): CA 45.800 45.800 44.337 1.463 RESID 5 (G): H 8.030 8.030 7.694 0.336 RESID 6 (L): N 120.820 120.820 122.274 -1.454 RESID 6 (L): HA 4.050 4.050 4.604 -0.554 RESID 6 (L): CA 55.990 55.990 54.749 1.241 RESID 6 (L): CB 40.800 40.800 41.661 -0.861 RESID 6 (L): H 8.030 8.030 8.415 -0.385 RESID 7 (S): N 115.540 115.540 116.062 -0.522 RESID 7 (S): HA 4.100 4.100 4.015 0.085 RESID 7 (S): CA 60.580 60.580 61.999 -1.419 RESID 7 (S): CB 62.060 62.060 63.135 -1.075 RESID 7 (S): H 8.360 8.360 8.400 -0.040 RESID 8 (R): N 120.690 120.690 120.343 0.347 RESID 8 (R): HA 4.160 4.160 3.983 0.177 RESID 8 (R): CA 57.350 57.350 59.522 -2.171 RESID 8 (R): CB 29.230 29.230 30.111 -0.881 RESID 8 (R): H 7.830 7.830 8.299 -0.469 RESID 9 (V): N 119.330 119.330 118.759 0.571 RESID 9 (V): HA 4.170 4.170 3.647 0.523 RESID 9 (V): CA 64.720 64.720 66.608 -1.888 RESID 9 (V): CB 30.900 30.900 31.720 -0.820 RESID 9 (V): H 7.620 7.620 7.984 -0.364 RESID 10 (D): N 119.520 119.520 120.556 -1.036 RESID 10 (D): CA 54.960 54.960 58.239 -3.279 RESID 10 (D): CB 37.800 37.800 40.670 -2.870 RESID 10 (D): H 8.180 8.180 8.242 -0.062 RESID 11 (D): N 121.550 121.550 120.200 1.350 RESID 11 (D): CA 54.440 54.440 57.211 -2.771 RESID 11 (D): CB 37.840 37.840 40.785 -2.945 RESID 11 (D): H 7.950 7.950 8.197 -0.247 RESID 12 (A): N 120.220 120.220 122.775 -2.555 RESID 12 (A): CA 54.370 54.370 55.451 -1.081 RESID 12 (A): CB 24.730 24.730 18.450 6.280 RESID 12 (A): H 8.090 8.090 8.017 0.073 RESID 13 (V): N 116.910 116.910 116.305 0.605 RESID 13 (V): HA 4.140 4.140 3.751 0.389 RESID 13 (V): CA 64.900 64.900 64.432 0.468 RESID 13 (V): CB 31.000 31.000 30.477 0.522 RESID 13 (V): H 7.980 7.980 8.029 -0.049 RESID 14 (A): N 122.200 122.200 123.289 -1.089 RESID 14 (A): HA 4.020 4.020 4.026 -0.006 RESID 14 (A): CA 53.800 53.800 54.993 -1.193 RESID 14 (A): CB 17.790 17.790 18.089 -0.299 RESID 14 (A): H 8.030 8.030 7.925 0.105 RESID 15 (A): N 118.600 118.600 119.616 -1.016 RESID 15 (A): CA 53.230 53.230 53.962 -0.732 RESID 15 (A): CB 18.010 18.010 18.564 -0.554 RESID 15 (A): H 7.530 7.530 8.198 -0.668 RESID 16 (K): N 115.820 115.820 117.375 -1.555 RESID 16 (K): HA 4.080 4.080 4.258 -0.178 RESID 16 (K): CA 55.670 55.670 56.904 -1.234 RESID 16 (K): CB 32.640 32.640 33.002 -0.362 RESID 16 (K): H 7.490 7.490 7.426 0.064 RESID 17 (H): N 116.790 116.790 119.550 -2.760 RESID 17 (H): HA 4.100 4.100 4.875 -0.775 RESID 17 (H): CA 52.820 52.820 53.026 -0.206 RESID 17 (H): CB 28.400 28.400 31.200 -2.800 RESID 17 (H): H 8.130 8.130 7.595 0.535 RESID 18 (P): CA 63.800 63.800 62.582 1.218 RESID 18 (P): CB 30.800 30.800 32.825 -2.025 RESID 19 (G): N 110.260 110.260 107.515 2.745 RESID 19 (G): CA 45.490 45.490 44.729 0.761 RESID 19 (G): H 8.730 8.730 8.202 0.528 RESID 20 (L): N 122.650 122.650 123.077 -0.427 RESID 20 (L): HA 4.090 4.090 3.891 0.199 RESID 20 (L): CA 57.060 57.060 57.401 -0.341 RESID 20 (L): H 7.980 7.980 8.489 -0.509 RESID 21 (G): N 107.000 107.000 107.598 -0.598 RESID 21 (G): CA 46.710 46.710 46.780 -0.070 RESID 21 (G): H 8.570 8.570 8.393 0.177 RESID 22 (E): N 121.610 121.610 122.220 -0.610 RESID 22 (E): HA 3.990 3.990 4.170 -0.180 RESID 22 (E): CA 58.280 58.280 59.168 -0.888 RESID 22 (E): CB 28.010 28.010 29.465 -1.454 RESID 22 (E): H 8.100 8.100 8.477 -0.377 RESID 23 (Y): N 120.870 120.870 121.817 -0.947 RESID 23 (Y): CA 60.380 60.380 61.313 -0.933 RESID 23 (Y): CB 37.750 37.750 38.492 -0.742 RESID 23 (Y): H 7.910 7.910 8.887 -0.977 RESID 24 (A): N 121.420 121.420 120.675 0.745 RESID 24 (A): HA 4.140 4.140 4.122 0.018 RESID 24 (A): CA 54.260 54.260 54.633 -0.373 RESID 24 (A): H 8.410 8.410 8.322 0.088 RESID 25 (A): N 120.220 120.220 121.873 -1.653 RESID 25 (A): CA 54.370 54.370 55.302 -0.932 RESID 25 (A): H 8.090 8.090 8.271 -0.181 RESID 26 (C): N 116.760 116.760 117.401 -0.641 RESID 26 (C): CA 61.180 61.180 63.185 -2.005 RESID 26 (C): CB 26.390 26.390 26.852 -0.462 RESID 26 (C): H 7.950 7.950 8.468 -0.518 RESID 27 (Q): N 118.690 118.690 121.807 -3.117 RESID 27 (Q): CA 55.970 55.970 59.414 -3.445 RESID 27 (Q): H 8.060 8.060 8.340 -0.280 RESID 28 (S): N 115.490 115.490 114.463 1.027 RESID 28 (S): HA 3.990 3.990 4.252 -0.262 RESID 28 (S): CA 61.110 61.110 61.051 0.059 RESID 28 (S): H 7.980 7.980 8.532 -0.552 RESID 29 (H): N 120.880 120.880 121.641 -0.761 RESID 29 (H): CA 58.190 58.190 59.787 -1.597 RESID 29 (H): CB 27.460 27.460 29.918 -2.458 RESID 29 (H): H 8.180 8.180 8.214 -0.034 RESID 30 (A): N 122.920 122.920 122.576 0.344 RESID 30 (A): CA 54.560 54.560 55.342 -0.782 RESID 30 (A): CB 17.490 17.490 18.427 -0.937 RESID 30 (A): H 8.040 8.040 8.157 -0.117 RESID 31 (F): N 119.340 119.340 119.437 -0.097 RESID 31 (F): CA 60.370 60.370 61.263 -0.893 RESID 31 (F): CB 38.520 38.520 39.408 -0.888 RESID 31 (F): H 8.230 8.230 8.398 -0.168 RESID 32 (M): N 118.110 118.110 120.240 -2.130 RESID 32 (M): HA 4.050 4.050 4.122 -0.072 RESID 32 (M): CA 58.280 58.280 59.448 -1.168 RESID 32 (M): CB 31.090 31.090 32.174 -1.084 RESID 32 (M): H 8.120 8.120 8.567 -0.447 RESID 33 (K): N 119.040 119.040 119.333 -0.293 RESID 33 (K): HA 3.930 3.930 3.996 -0.066 RESID 33 (K): CA 59.040 59.040 59.537 -0.497 RESID 33 (K): CB 30.990 30.990 32.362 -1.372 RESID 33 (K): H 7.970 7.970 8.246 -0.276 RESID 34 (G): N 108.840 108.840 107.827 1.013 RESID 34 (G): CA 46.610 46.610 47.257 -0.647 RESID 34 (G): H 8.030 8.030 8.220 -0.190 RESID 35 (V): N 122.910 122.910 122.330 0.580 RESID 35 (V): HA 4.220 4.220 3.656 0.564 RESID 35 (V): CA 66.310 66.310 65.047 1.263 RESID 35 (V): CB 30.560 30.560 31.681 -1.121 RESID 35 (V): H 8.090 8.090 8.117 -0.027 RESID 36 (F): N 120.020 120.020 120.206 -0.186 RESID 36 (F): CA 61.350 61.350 62.323 -0.973 RESID 36 (F): CB 38.090 38.090 39.050 -0.960 RESID 36 (F): H 8.350 8.350 8.352 -0.002 RESID 37 (T): N 116.980 116.980 115.754 1.226 RESID 37 (T): HA 4.050 4.050 3.974 0.076 RESID 37 (T): CA 66.000 66.000 67.243 -1.243 RESID 37 (T): CB 68.270 68.270 68.963 -0.693 RESID 37 (T): H 8.520 8.520 8.354 0.166 RESID 38 (F): N 123.090 123.090 119.928 3.162 RESID 38 (F): HA 4.360 4.360 4.203 0.157 RESID 38 (F): CA 61.140 61.140 61.724 -0.584 RESID 38 (F): CB 41.200 41.200 39.244 1.956 RESID 38 (F): H 8.010 8.010 7.935 0.075 RESID 39 (V): N 117.280 117.280 119.202 -1.922 RESID 39 (V): HA 4.210 4.210 3.639 0.571 RESID 39 (V): CA 66.000 66.000 66.784 -0.784 RESID 39 (V): CB 30.860 30.860 31.706 -0.846 RESID 39 (V): H 8.530 8.530 8.817 -0.287 RESID 40 (T): N 109.470 109.470 114.261 -4.791 RESID 40 (T): HA 4.060 4.060 4.207 -0.147 RESID 40 (T): CA 63.390 63.390 64.638 -1.248 RESID 40 (T): CB 68.650 68.650 68.011 0.639 RESID 40 (T): H 7.700 7.700 7.933 -0.233 RESID 41 (G): N 110.770 110.770 110.732 0.038 RESID 41 (G): CA 45.580 45.580 46.318 -0.738 RESID 41 (G): H 7.700 7.700 8.124 -0.424 RESID 42 (T): N 114.520 114.520 116.142 -1.622 RESID 42 (T): CA 63.300 63.300 61.823 1.477 RESID 42 (T): CB 69.490 69.490 68.900 0.590 RESID 42 (T): H 7.720 7.720 7.316 0.404 RESID 43 (G): N 109.540 109.540 110.146 -0.606 RESID 43 (G): CA 46.250 46.250 46.712 -0.462 RESID 43 (G): H 8.110 8.110 7.894 0.216 RESID 44 (M): N 120.240 120.240 119.602 0.638 RESID 44 (M): HA 4.100 4.100 4.171 -0.071 RESID 44 (M): CA 57.700 57.700 58.631 -0.931 RESID 44 (M): CB 32.030 32.030 31.665 0.365 RESID 44 (M): H 7.730 7.730 7.896 -0.166 RESID 45 (A): N 121.560 121.560 123.129 -1.569 RESID 45 (A): CA 54.440 54.440 55.138 -0.698 RESID 45 (A): CB 17.400 17.400 17.629 -0.229 RESID 45 (A): H 7.950 7.950 7.949 0.001 RESID 46 (F): N 118.260 118.260 118.409 -0.149 RESID 46 (F): HA 3.930 3.930 4.251 -0.321 RESID 46 (F): CA 59.820 59.820 61.074 -1.254 RESID 46 (F): CB 38.260 38.260 38.652 -0.392 RESID 46 (F): H 7.860 7.860 7.813 0.047 RESID 47 (G): N 107.300 107.300 107.963 -0.663 RESID 47 (G): CA 46.560 46.560 47.159 -0.599 RESID 47 (G): H 8.200 8.200 8.476 -0.276 RESID 48 (L): N 121.920 121.920 123.291 -1.371 RESID 48 (L): HA 4.040 4.040 4.189 -0.149 RESID 48 (L): CA 57.580 57.580 58.458 -0.878 RESID 48 (L): CB 40.790 40.790 42.166 -1.376 RESID 48 (L): H 8.180 8.180 8.572 -0.392 RESID 49 (Q): N 118.270 118.270 118.221 0.049 RESID 49 (Q): HA 3.830 3.830 3.984 -0.154 RESID 49 (Q): CA 58.880 58.880 59.159 -0.279 RESID 49 (Q): CB 27.240 27.240 28.610 -1.370 RESID 49 (Q): H 8.080 8.080 8.152 -0.072 RESID 50 (M): N 117.630 117.630 120.382 -2.752 RESID 50 (M): HA 4.010 4.010 4.148 -0.138 RESID 50 (M): CA 57.730 57.730 59.151 -1.421 RESID 50 (M): CB 27.160 27.160 32.614 -5.454 RESID 50 (M): H 7.880 7.880 8.111 -0.231 RESID 51 (F): N 119.550 119.550 118.847 0.703 RESID 51 (F): CA 60.850 60.850 61.954 -1.104 RESID 51 (F): CB 38.720 38.720 39.041 -0.321 RESID 51 (F): H 7.890 7.890 8.216 -0.326 RESID 52 (I): N 117.950 117.950 117.956 -0.006 RESID 52 (I): HA 4.050 4.050 3.983 0.067 RESID 52 (I): CA 63.560 63.560 63.757 -0.197 RESID 52 (I): CB 36.810 36.810 36.911 -0.101 RESID 52 (I): H 8.110 8.110 8.223 -0.113 RESID 53 (Q): N 117.360 117.360 118.655 -1.295 RESID 53 (Q): CA 57.200 57.200 57.698 -0.498 RESID 53 (Q): CB 27.870 27.870 28.354 -0.484 RESID 53 (Q): H 7.930 7.930 8.279 -0.349 RESID 54 (R): N 116.840 116.840 119.613 -2.773 RESID 54 (R): HA 3.950 3.950 4.235 -0.285 RESID 54 (R): CA 56.480 56.480 57.682 -1.202 RESID 54 (R): CB 28.970 28.970 30.009 -1.039 RESID 54 (R): H 7.540 7.540 7.851 -0.311 RESID 55 (K): N 117.900 117.900 117.639 0.261 RESID 55 (K): HA 4.080 4.080 4.274 -0.194 RESID 55 (K): CA 55.030 55.030 57.486 -2.456 RESID 55 (K): CB 32.010 32.010 32.649 -0.639 RESID 55 (K): H 7.660 7.660 7.389 0.271 RESID 56 (F): N 121.060 121.060 121.178 -0.118 RESID 56 (F): CA 55.190 55.190 55.469 -0.279 RESID 56 (F): CB 38.970 38.970 39.765 -0.795 RESID 56 (F): H 8.080 8.080 7.885 0.195 RESID 57 (P): CA 62.390 62.390 63.358 -0.969 RESID 57 (P): CB 30.580 30.580 29.819 0.761 RESID 58 (Y): N 120.240 120.240 122.318 -2.078 RESID 58 (Y): CA 55.770 55.770 55.215 0.555 RESID 58 (Y): CB 40.220 40.220 40.797 -0.577 RESID 58 (Y): H 7.700 7.700 8.274 -0.574 RESID 59 (P): CA 62.130 62.130 64.071 -1.941 RESID 59 (P): CB 33.340 33.340 32.105 1.234 RESID 60 (L): N 122.210 122.210 119.810 2.400 RESID 60 (L): CA 54.250 54.250 53.752 0.498 RESID 60 (L): CB 41.470 41.470 44.222 -2.752 RESID 60 (L): H 7.880 7.880 7.695 0.185 RESID 61 (Q): N 122.470 122.470 120.487 1.983 RESID 61 (Q): CA 54.170 54.170 55.694 -1.524 RESID 61 (Q): H 7.970 7.970 8.377 -0.407 RESID 62 (W): N 124.590 124.590 126.401 -1.811 RESID 62 (W): CA 59.830 59.830 62.256 -2.426 RESID 62 (W): CB 28.800 28.800 29.628 -0.828 RESID 62 (W): H 8.240 8.240 9.261 -1.021 RESID 63 (S): N 113.320 113.320 113.817 -0.497 RESID 63 (S): CA 61.100 61.100 61.561 -0.461 RESID 63 (S): H 8.410 8.410 8.364 0.046 RESID 64 (L): N 123.230 123.230 123.172 0.058 RESID 64 (L): CA 56.880 56.880 57.251 -0.371 RESID 64 (L): CB 40.830 40.830 41.326 -0.496 RESID 64 (L): H 7.230 7.230 7.657 -0.427 RESID 65 (L): N 119.400 119.400 120.968 -1.568 RESID 65 (L): HA 3.890 3.890 3.980 -0.090 RESID 65 (L): CA 57.580 57.580 58.439 -0.859 RESID 65 (L): CB 40.710 40.710 41.980 -1.270 RESID 65 (L): H 7.510 7.510 8.734 -1.224 RESID 66 (V): N 116.950 116.950 119.201 -2.251 RESID 66 (V): HA 3.960 3.960 3.733 0.227 RESID 66 (V): CA 66.260 66.260 65.601 0.659 RESID 66 (V): CB 30.570 30.570 31.370 -0.800 RESID 66 (V): H 7.950 7.950 8.465 -0.515 RESID 67 (A): N 120.650 120.650 122.674 -2.024 RESID 67 (A): HA 4.000 4.000 4.223 -0.223 RESID 67 (A): CA 54.780 54.780 55.289 -0.509 RESID 67 (A): CB 17.440 17.440 18.460 -1.020 RESID 67 (A): H 7.450 7.450 8.285 -0.835 RESID 68 (V): N 118.440 118.440 119.056 -0.616 RESID 68 (V): HA 3.750 3.750 3.658 0.092 RESID 68 (V): CA 65.250 65.250 67.010 -1.760 RESID 68 (V): CB 30.850 30.850 32.060 -1.210 RESID 68 (V): H 7.960 7.960 7.766 0.194 RESID 69 (V): N 120.800 120.800 120.216 0.584 RESID 69 (V): HA 4.220 4.220 3.617 0.603 RESID 69 (V): CA 66.020 66.020 66.324 -0.304 RESID 69 (V): CB 30.850 30.850 30.850 0.000 RESID 69 (V): H 8.080 8.080 8.469 -0.389 RESID 70 (A): N 121.740 121.740 120.818 0.922 RESID 70 (A): HA 3.920 3.920 4.251 -0.331 RESID 70 (A): CA 54.920 54.920 55.394 -0.474 RESID 70 (A): CB 17.620 17.620 18.159 -0.539 RESID 70 (A): H 8.660 8.660 8.564 0.096 RESID 71 (G): N 103.450 103.450 107.021 -3.571 RESID 71 (G): CA 46.300 46.300 46.916 -0.616 RESID 71 (G): H 8.010 8.010 8.062 -0.052 RESID 72 (S): N 118.160 118.160 118.284 -0.124 RESID 72 (S): CA 61.260 61.260 61.465 -0.205 RESID 72 (S): CB 62.870 62.870 63.229 -0.359 RESID 72 (S): H 7.870 7.870 8.039 -0.169 RESID 73 (V): N 121.340 121.340 122.747 -1.407 RESID 73 (V): CA 65.750 65.750 67.438 -1.688 RESID 73 (V): CB 30.740 30.740 31.925 -1.185 RESID 73 (V): H 8.050 8.050 8.147 -0.097 RESID 74 (V): N 118.680 118.680 118.274 0.406 RESID 74 (V): CA 65.770 65.770 66.172 -0.402 RESID 74 (V): CB 30.740 30.740 30.976 -0.236 RESID 74 (V): H 7.880 7.880 8.464 -0.584 RESID 75 (S): N 114.750 114.750 116.378 -1.628 RESID 75 (S): HA 4.100 4.100 4.172 -0.072 RESID 75 (S): CA 60.870 60.870 61.789 -0.919 RESID 75 (S): CB 62.340 62.340 63.055 -0.715 RESID 75 (S): H 7.870 7.870 7.953 -0.083 RESID 76 (Y): N 121.110 121.110 123.179 -2.069 RESID 76 (Y): CA 60.050 60.050 61.653 -1.603 RESID 76 (Y): CB 37.980 37.980 38.668 -0.688 RESID 76 (Y): H 7.860 7.860 8.643 -0.783 RESID 77 (G): N 107.300 107.300 106.666 0.634 RESID 77 (G): CA 46.560 46.560 47.330 -0.770 RESID 77 (G): H 8.200 8.200 8.541 -0.341 RESID 78 (V): N 119.470 119.470 121.502 -2.032 RESID 78 (V): HA 4.170 4.170 3.682 0.488 RESID 78 (V): CA 64.650 64.650 66.175 -1.525 RESID 78 (V): H 8.140 8.140 8.642 -0.502 RESID 79 (T): N 112.100 112.100 116.937 -4.837 RESID 79 (T): CA 63.460 63.460 66.958 -3.498 RESID 79 (T): CB 68.650 68.650 68.374 0.276 RESID 79 (T): H 7.640 7.640 7.994 -0.354 RESID 80 (R): N 120.770 120.770 122.276 -1.506 RESID 80 (R): HA 4.160 4.160 4.058 0.102 RESID 80 (R): CA 56.790 56.790 59.501 -2.711 RESID 80 (R): CB 29.430 29.430 30.199 -0.769 RESID 80 (R): H 7.680 7.680 7.934 -0.254 RESID 81 (V): N 118.370 118.370 120.231 -1.861 RESID 81 (V): HA 3.920 3.920 3.611 0.309 RESID 81 (V): CA 63.340 63.340 67.298 -3.958 RESID 81 (V): CB 31.260 31.260 31.888 -0.628 RESID 81 (V): H 7.730 7.730 8.286 -0.556 RESID 82 (E): N 120.620 120.620 119.118 1.502 RESID 82 (E): CA 56.320 56.320 59.553 -3.233 RESID 82 (E): CB 27.930 27.930 29.351 -1.421 RESID 82 (E): H 7.920 7.920 8.378 -0.458 RESID 83 (S): N 116.240 116.240 115.599 0.641 RESID 83 (S): CA 59.250 59.250 61.955 -2.705 RESID 83 (S): CB 63.160 63.160 62.805 0.355 RESID 83 (S): H 7.960 7.960 7.968 -0.008 RESID 84 (E): N 123.280 123.280 121.775 1.505 RESID 84 (E): HA 4.080 4.080 3.963 0.117 RESID 84 (E): CA 57.860 57.860 59.651 -1.791 RESID 84 (E): CB 28.190 28.190 29.563 -1.373 RESID 84 (E): H 8.470 8.470 8.016 0.454 RESID 85 (K): N 118.650 118.650 119.629 -0.979 RESID 85 (K): HA 4.100 4.100 4.118 -0.018 RESID 85 (K): CA 57.780 57.780 59.303 -1.523 RESID 85 (K): CB 31.380 31.380 32.471 -1.091 RESID 85 (K): H 7.940 7.940 8.042 -0.102 RESID 86 (C): N 117.070 117.070 118.692 -1.622 RESID 86 (C): CA 60.910 60.910 62.575 -1.665 RESID 86 (C): CB 26.740 26.740 26.125 0.615 RESID 86 (C): H 7.840 7.840 8.406 -0.566 RESID 87 (N): N 119.370 119.370 119.263 0.107 RESID 87 (N): HA 4.130 4.130 4.443 -0.313 RESID 87 (N): CA 55.750 55.750 56.389 -0.639 RESID 87 (N): CB 38.050 38.050 37.987 0.063 RESID 87 (N): H 8.110 8.110 8.597 -0.487 RESID 88 (N): N 117.570 117.570 119.704 -2.134 RESID 88 (N): HA 4.280 4.280 4.343 -0.063 RESID 88 (N): CA 55.190 55.190 56.285 -1.095 RESID 88 (N): CB 37.400 37.400 38.493 -1.093 RESID 88 (N): H 8.280 8.280 8.260 0.020 RESID 89 (L): N 121.940 121.940 121.965 -0.025 RESID 89 (L): HA 4.070 4.070 4.352 -0.282 RESID 89 (L): CA 57.580 57.580 59.197 -1.617 RESID 89 (L): CB 40.490 40.490 42.137 -1.647 RESID 89 (L): H 7.790 7.790 8.463 -0.673 RESID 90 (W): N 119.220 119.220 120.192 -0.972 RESID 90 (W): CA 59.120 59.120 62.148 -3.028 RESID 90 (W): CB 28.800 28.800 28.996 -0.196 RESID 90 (W): H 7.850 7.850 8.608 -0.758 RESID 91 (L): N 117.870 117.870 120.928 -3.058 RESID 91 (L): CA 57.300 57.300 58.214 -0.914 RESID 91 (L): CB 40.610 40.610 41.821 -1.211 RESID 91 (L): H 7.920 7.920 8.619 -0.699 RESID 92 (F): N 121.280 121.280 117.789 3.491 RESID 92 (F): CA 60.390 60.390 61.345 -0.955 RESID 92 (F): CB 37.980 37.980 38.292 -0.312 RESID 92 (F): H 7.860 7.860 8.082 -0.222 RESID 93 (L): N 119.860 119.860 121.773 -1.913 RESID 93 (L): CA 56.860 56.860 57.878 -1.018 RESID 93 (L): CB 40.550 40.550 41.255 -0.705 RESID 93 (L): H 7.980 7.980 8.571 -0.591 RESID 94 (E): N 114.660 114.660 117.671 -3.011 RESID 94 (E): HA 3.810 3.810 4.002 -0.192 RESID 94 (E): CA 57.210 57.210 58.980 -1.770 RESID 94 (E): CB 28.470 28.470 29.451 -0.981 RESID 94 (E): H 7.890 7.890 8.358 -0.468 RESID 95 (T): N 108.260 108.260 112.012 -3.752 RESID 95 (T): CA 62.150 62.150 62.775 -0.625 RESID 95 (T): CB 70.810 70.810 69.574 1.236 RESID 95 (T): H 7.690 7.690 7.678 0.013 RESID 96 (G): N 112.220 112.220 109.906 2.314 RESID 96 (G): CA 45.410 45.410 44.717 0.693 RESID 96 (G): H 8.240 8.240 7.577 0.663 RESID 97 (Q): N 117.950 117.950 119.435 -1.485 RESID 97 (Q): HA 4.200 4.200 4.079 0.121 RESID 97 (Q): CA 54.430 54.430 56.730 -2.300 RESID 97 (Q): CB 29.910 29.910 29.558 0.352 RESID 97 (Q): H 7.640 7.640 7.874 -0.234 RESID 98 (L): N 123.810 123.810 123.175 0.635 RESID 98 (L): HA 4.360 4.360 4.294 0.066 RESID 98 (L): CA 52.650 52.650 54.548 -1.898 RESID 98 (L): CB 40.460 40.460 42.129 -1.669 RESID 98 (L): H 8.270 8.270 8.474 -0.204 RESID 99 (P): CA 63.180 63.180 62.423 0.757 RESID 99 (P): CB 30.840 30.840 32.612 -1.772 RESID 100 (K): N 120.630 120.630 119.043 1.587 RESID 100 (K): CA 55.730 55.730 56.433 -0.703 RESID 100 (K): CB 32.280 32.280 33.217 -0.937 RESID 100 (K): H 8.090 8.090 8.216 -0.126 RESID 101 (D): N 120.920 120.920 121.073 -0.153 RESID 101 (D): HA 4.190 4.190 4.799 -0.609 RESID 101 (D): CA 54.000 54.000 53.589 0.411 RESID 101 (D): CB 40.330 40.330 41.996 -1.666 RESID 101 (D): H 8.190 8.190 8.026 0.164 RESID 102 (R): N 122.210 122.210 120.794 1.416 RESID 102 (R): CA 55.590 55.590 55.562 0.028 RESID 102 (R): CB 29.630 29.630 31.932 -2.302 RESID 102 (R): H 8.130 8.130 8.631 -0.501 RESID 103 (S): N 117.230 117.230 118.313 -1.083 RESID 103 (S): HA 4.280 4.280 4.459 -0.179 RESID 103 (S): CA 58.470 58.470 58.804 -0.334 RESID 103 (S): CB 63.080 63.080 63.788 -0.708 RESID 103 (S): H 8.290 8.290 8.492 -0.202 RESID 104 (T): N 115.430 115.430 115.865 -0.435 RESID 104 (T): CA 61.570 61.570 63.096 -1.526 RESID 104 (T): CB 69.030 69.030 69.270 -0.240 RESID 104 (T): H 8.020 8.020 8.524 -0.504 RESID 105 (D): N 122.780 122.780 123.522 -0.742 RESID 105 (D): CA 54.210 54.210 53.810 0.400 RESID 105 (D): CB 40.380 40.380 42.044 -1.664 RESID 105 (D): H 8.120 8.120 8.291 -0.171 RESID 106 (Q): N 120.960 120.960 122.103 -1.143 RESID 106 (Q): CA 55.420 55.420 55.421 -0.001 RESID 106 (Q): CB 28.310 28.310 29.841 -1.532 RESID 106 (Q): H 8.140 8.140 8.694 -0.554 RESID 107 (R): N 123.010 123.010 124.754 -1.744 RESID 107 (R): HA 4.210 4.210 4.607 -0.397 RESID 107 (R): CA 55.560 55.560 55.610 -0.050 RESID 107 (R): CB 29.920 29.920 31.252 -1.332 RESID 107 (R): H 8.180 8.180 8.717 -0.537 N HA C CA CB H RESID 3 (N): -0.747 -0.644 ----- -1.492 -0.305 -0.435 RESID 4 (L): 2.873 0.053 ----- -1.357 -0.596 0.193 RESID 5 (G): 1.117 ----- ----- 1.463 ----- 0.336 RESID 6 (L): -1.454 -0.554 ----- 1.241 -0.861 -0.385 RESID 7 (S): -0.522 0.085 ----- -1.419 -1.075 -0.040 RESID 8 (R): 0.347 0.177 ----- -2.171 -0.881 -0.469 RESID 9 (V): 0.571 0.523 ----- -1.888 -0.820 -0.364 RESID 10 (D): -1.036 ----- ----- -3.279 -2.870 -0.062 RESID 11 (D): 1.350 ----- ----- -2.771 -2.945 -0.247 RESID 12 (A): -2.555 ----- ----- -1.081 6.280 0.073 RESID 13 (V): 0.605 0.389 ----- 0.468 0.522 -0.049 RESID 14 (A): -1.089 -0.006 ----- -1.193 -0.299 0.105 RESID 15 (A): -1.016 ----- ----- -0.732 -0.554 -0.668 RESID 16 (K): -1.555 -0.178 ----- -1.234 -0.362 0.064 RESID 17 (H): -2.760 -0.775 ----- -0.206 -2.800 0.535 RESID 18 (P): ----- ----- ----- 1.218 -2.025 ----- RESID 19 (G): 2.745 ----- ----- 0.761 ----- 0.528 RESID 20 (L): -0.427 0.199 ----- -0.341 ----- -0.509 RESID 21 (G): -0.598 ----- ----- -0.070 ----- 0.177 RESID 22 (E): -0.610 -0.180 ----- -0.888 -1.454 -0.377 RESID 23 (Y): -0.947 ----- ----- -0.933 -0.742 -0.977 RESID 24 (A): 0.745 0.018 ----- -0.373 ----- 0.088 RESID 25 (A): -1.653 ----- ----- -0.932 ----- -0.181 RESID 26 (C): -0.641 ----- ----- -2.005 -0.462 -0.518 RESID 27 (Q): -3.117 ----- ----- -3.445 ----- -0.280 RESID 28 (S): 1.027 -0.262 ----- 0.059 ----- -0.552 RESID 29 (H): -0.761 ----- ----- -1.597 -2.458 -0.034 RESID 30 (A): 0.344 ----- ----- -0.782 -0.937 -0.117 RESID 31 (F): -0.097 ----- ----- -0.893 -0.888 -0.168 RESID 32 (M): -2.130 -0.072 ----- -1.168 -1.084 -0.447 RESID 33 (K): -0.293 -0.066 ----- -0.497 -1.372 -0.276 RESID 34 (G): 1.013 ----- ----- -0.647 ----- -0.190 RESID 35 (V): 0.580 0.564 ----- 1.263 -1.121 -0.027 RESID 36 (F): -0.186 ----- ----- -0.973 -0.960 -0.002 RESID 37 (T): 1.226 0.076 ----- -1.243 -0.693 0.166 RESID 38 (F): 3.162 0.157 ----- -0.584 1.956 0.075 RESID 39 (V): -1.922 0.571 ----- -0.784 -0.846 -0.287 RESID 40 (T): -4.791 -0.147 ----- -1.248 0.639 -0.233 RESID 41 (G): 0.038 ----- ----- -0.738 ----- -0.424 RESID 42 (T): -1.622 ----- ----- 1.477 0.590 0.404 RESID 43 (G): -0.606 ----- ----- -0.462 ----- 0.216 RESID 44 (M): 0.638 -0.071 ----- -0.931 0.365 -0.166 RESID 45 (A): -1.569 ----- ----- -0.698 -0.229 0.001 RESID 46 (F): -0.149 -0.321 ----- -1.254 -0.392 0.047 RESID 47 (G): -0.663 ----- ----- -0.599 ----- -0.276 RESID 48 (L): -1.371 -0.149 ----- -0.878 -1.376 -0.392 RESID 49 (Q): 0.049 -0.154 ----- -0.279 -1.370 -0.072 RESID 50 (M): -2.752 -0.138 ----- -1.421 -5.454 -0.231 RESID 51 (F): 0.703 ----- ----- -1.104 -0.321 -0.326 RESID 52 (I): -0.006 0.067 ----- -0.197 -0.101 -0.113 RESID 53 (Q): -1.295 ----- ----- -0.498 -0.484 -0.349 RESID 54 (R): -2.773 -0.285 ----- -1.202 -1.039 -0.311 RESID 55 (K): 0.261 -0.194 ----- -2.456 -0.639 0.271 RESID 56 (F): -0.118 ----- ----- -0.279 -0.795 0.195 RESID 57 (P): ----- ----- ----- -0.969 0.761 ----- RESID 58 (Y): -2.078 ----- ----- 0.555 -0.577 -0.574 RESID 59 (P): ----- ----- ----- -1.941 1.234 ----- RESID 60 (L): 2.400 ----- ----- 0.498 -2.752 0.185 RESID 61 (Q): 1.983 ----- ----- -1.524 ----- -0.407 RESID 62 (W): -1.811 ----- ----- -2.426 -0.828 -1.021 RESID 63 (S): -0.497 ----- ----- -0.461 ----- 0.046 RESID 64 (L): 0.058 ----- ----- -0.371 -0.496 -0.427 RESID 65 (L): -1.568 -0.090 ----- -0.859 -1.270 -1.224 RESID 66 (V): -2.251 0.227 ----- 0.659 -0.800 -0.515 RESID 67 (A): -2.024 -0.223 ----- -0.509 -1.020 -0.835 RESID 68 (V): -0.616 0.092 ----- -1.760 -1.210 0.194 RESID 69 (V): 0.584 0.603 ----- -0.304 0.000 -0.389 RESID 70 (A): 0.922 -0.331 ----- -0.474 -0.539 0.096 RESID 71 (G): -3.571 ----- ----- -0.616 ----- -0.052 RESID 72 (S): -0.124 ----- ----- -0.205 -0.359 -0.169 RESID 73 (V): -1.407 ----- ----- -1.688 -1.185 -0.097 RESID 74 (V): 0.406 ----- ----- -0.402 -0.236 -0.584 RESID 75 (S): -1.628 -0.072 ----- -0.919 -0.715 -0.083 RESID 76 (Y): -2.069 ----- ----- -1.603 -0.688 -0.783 RESID 77 (G): 0.634 ----- ----- -0.770 ----- -0.341 RESID 78 (V): -2.032 0.488 ----- -1.525 ----- -0.502 RESID 79 (T): -4.837 ----- ----- -3.498 0.276 -0.354 RESID 80 (R): -1.506 0.102 ----- -2.711 -0.769 -0.254 RESID 81 (V): -1.861 0.309 ----- -3.958 -0.628 -0.556 RESID 82 (E): 1.502 ----- ----- -3.233 -1.421 -0.458 RESID 83 (S): 0.641 ----- ----- -2.705 0.355 -0.008 RESID 84 (E): 1.505 0.117 ----- -1.791 -1.373 0.454 RESID 85 (K): -0.979 -0.018 ----- -1.523 -1.091 -0.102 RESID 86 (C): -1.622 ----- ----- -1.665 0.615 -0.566 RESID 87 (N): 0.107 -0.313 ----- -0.639 0.063 -0.487 RESID 88 (N): -2.134 -0.063 ----- -1.095 -1.093 0.020 RESID 89 (L): -0.025 -0.282 ----- -1.617 -1.647 -0.673 RESID 90 (W): -0.972 ----- ----- -3.028 -0.196 -0.758 RESID 91 (L): -3.058 ----- ----- -0.914 -1.211 -0.699 RESID 92 (F): 3.491 ----- ----- -0.955 -0.312 -0.222 RESID 93 (L): -1.913 ----- ----- -1.018 -0.705 -0.591 RESID 94 (E): -3.011 -0.192 ----- -1.770 -0.981 -0.468 RESID 95 (T): -3.752 ----- ----- -0.625 1.236 0.013 RESID 96 (G): 2.314 ----- ----- 0.693 ----- 0.663 RESID 97 (Q): -1.485 0.121 ----- -2.300 0.352 -0.234 RESID 98 (L): 0.635 0.066 ----- -1.898 -1.669 -0.204 RESID 99 (P): ----- ----- ----- 0.757 -1.772 ----- RESID 100 (K): 1.587 ----- ----- -0.703 -0.937 -0.126 RESID 101 (D): -0.153 -0.609 ----- 0.411 -1.666 0.164 RESID 102 (R): 1.416 ----- ----- 0.028 -2.302 -0.501 RESID 103 (S): -1.083 -0.179 ----- -0.334 -0.708 -0.202 RESID 104 (T): -0.435 ----- ----- -1.526 -0.240 -0.504 RESID 105 (D): -0.742 ----- ----- 0.400 -1.664 -0.171 RESID 106 (Q): -1.143 ----- ----- -0.001 -1.532 -0.554 RESID 107 (R): -1.744 -0.397 ----- -0.050 -1.332 -0.537 DATA CS_STAT_INFO N RMS: 1.730 ppm Count: 102 Average Difference: 0.601 +/- 1.630 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 70 Average Difference: 0.010 +/- 0.270 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: 1.428 ppm Count: 106 Average Difference: 0.934 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 88 Average Difference: 0.745 +/- 1.267 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 102 Average Difference: 0.225 +/- 0.343 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 123.452 -1.862 RESID 2 (V): CA 61.600 61.600 61.334 0.266 RESID 2 (V): CB 31.900 31.900 34.136 -2.236 RESID 2 (V): H 8.010 8.010 8.263 -0.253 RESID 3 (N): N 122.520 122.520 121.866 0.654 RESID 3 (N): HA 4.020 4.020 4.653 -0.633 RESID 3 (N): CA 52.640 52.640 53.900 -1.260 RESID 3 (N): CB 38.330 38.330 39.589 -1.259 RESID 3 (N): H 8.360 8.360 8.248 0.112 RESID 4 (L): N 123.830 123.830 122.974 0.856 RESID 4 (L): HA 4.220 4.220 4.388 -0.168 RESID 4 (L): CA 54.620 54.620 55.779 -1.159 RESID 4 (L): CB 41.680 41.680 42.054 -0.374 RESID 4 (L): H 8.220 8.220 8.230 -0.010 RESID 5 (G): N 106.810 106.810 106.813 -0.003 RESID 5 (G): CA 45.800 45.800 45.613 0.187 RESID 5 (G): H 8.030 8.030 8.109 -0.079 RESID 6 (L): N 120.820 120.820 120.626 0.194 RESID 6 (L): HA 4.050 4.050 4.354 -0.304 RESID 6 (L): CA 55.990 55.990 56.932 -0.942 RESID 6 (L): CB 40.800 40.800 40.966 -0.166 RESID 6 (L): H 8.030 8.030 8.039 -0.009 RESID 7 (S): N 115.540 115.540 116.309 -0.769 RESID 7 (S): HA 4.100 4.100 4.134 -0.034 RESID 7 (S): CA 60.580 60.580 62.172 -1.592 RESID 7 (S): CB 62.060 62.060 62.894 -0.834 RESID 7 (S): H 8.360 8.360 8.570 -0.210 RESID 8 (R): N 120.690 120.690 121.211 -0.521 RESID 8 (R): HA 4.160 4.160 4.139 0.021 RESID 8 (R): CA 57.350 57.350 58.771 -1.421 RESID 8 (R): CB 29.230 29.230 29.985 -0.755 RESID 8 (R): H 7.830 7.830 7.708 0.122 RESID 9 (V): N 119.330 119.330 121.262 -1.932 RESID 9 (V): HA 4.170 4.170 3.728 0.442 RESID 9 (V): CA 64.720 64.720 67.025 -2.305 RESID 9 (V): CB 30.900 30.900 31.109 -0.209 RESID 9 (V): H 7.620 7.620 7.691 -0.072 RESID 10 (D): N 119.520 119.520 119.973 -0.453 RESID 10 (D): CA 54.960 54.960 57.614 -2.654 RESID 10 (D): CB 37.800 37.800 40.633 -2.833 RESID 10 (D): H 8.180 8.180 8.399 -0.219 RESID 11 (D): N 121.550 121.550 121.363 0.187 RESID 11 (D): CA 54.440 54.440 57.138 -2.698 RESID 11 (D): CB 37.840 37.840 40.570 -2.730 RESID 11 (D): H 7.950 7.950 8.232 -0.282 RESID 12 (A): N 120.220 120.220 122.480 -2.260 RESID 12 (A): CA 54.370 54.370 55.226 -0.856 RESID 12 (A): CB 24.730 24.730 18.512 6.218 RESID 12 (A): H 8.090 8.090 8.095 -0.005 RESID 13 (V): N 116.910 116.910 118.483 -1.573 RESID 13 (V): HA 4.140 4.140 3.705 0.435 RESID 13 (V): CA 64.900 64.900 65.142 -0.242 RESID 13 (V): CB 31.000 31.000 30.787 0.213 RESID 13 (V): H 7.980 7.980 8.289 -0.309 RESID 14 (A): N 122.200 122.200 122.420 -0.220 RESID 14 (A): HA 4.020 4.020 4.258 -0.238 RESID 14 (A): CA 53.800 53.800 54.854 -1.054 RESID 14 (A): CB 17.790 17.790 18.340 -0.550 RESID 14 (A): H 8.030 8.030 7.960 0.070 RESID 15 (A): N 118.600 118.600 119.497 -0.897 RESID 15 (A): CA 53.230 53.230 54.059 -0.829 RESID 15 (A): CB 18.010 18.010 18.457 -0.447 RESID 15 (A): H 7.530 7.530 8.219 -0.689 RESID 16 (K): N 115.820 115.820 117.267 -1.447 RESID 16 (K): HA 4.080 4.080 4.248 -0.168 RESID 16 (K): CA 55.670 55.670 56.789 -1.119 RESID 16 (K): CB 32.640 32.640 33.257 -0.617 RESID 16 (K): H 7.490 7.490 7.489 0.001 RESID 17 (H): N 116.790 116.790 119.482 -2.692 RESID 17 (H): HA 4.100 4.100 4.980 -0.880 RESID 17 (H): CA 52.820 52.820 53.021 -0.201 RESID 17 (H): CB 28.400 28.400 30.997 -2.597 RESID 17 (H): H 8.130 8.130 7.737 0.393 RESID 18 (P): CA 63.800 63.800 63.156 0.644 RESID 18 (P): CB 30.800 30.800 32.320 -1.520 RESID 19 (G): N 110.260 110.260 110.624 -0.364 RESID 19 (G): CA 45.490 45.490 45.402 0.088 RESID 19 (G): H 8.730 8.730 8.186 0.544 RESID 20 (L): N 122.650 122.650 123.046 -0.396 RESID 20 (L): HA 4.090 4.090 3.490 0.600 RESID 20 (L): CA 57.060 57.060 58.517 -1.456 RESID 20 (L): H 7.980 7.980 8.227 -0.247 RESID 21 (G): N 107.000 107.000 105.060 1.940 RESID 21 (G): CA 46.710 46.710 46.738 -0.028 RESID 21 (G): H 8.570 8.570 8.348 0.222 RESID 22 (E): N 121.610 121.610 122.191 -0.581 RESID 22 (E): HA 3.990 3.990 4.108 -0.118 RESID 22 (E): CA 58.280 58.280 59.136 -0.856 RESID 22 (E): CB 28.010 28.010 29.313 -1.303 RESID 22 (E): H 8.100 8.100 8.238 -0.138 RESID 23 (Y): N 120.870 120.870 119.795 1.075 RESID 23 (Y): CA 60.380 60.380 61.708 -1.328 RESID 23 (Y): CB 37.750 37.750 38.314 -0.564 RESID 23 (Y): H 7.910 7.910 8.999 -1.089 RESID 24 (A): N 121.420 121.420 121.148 0.272 RESID 24 (A): HA 4.140 4.140 3.895 0.245 RESID 24 (A): CA 54.260 54.260 54.716 -0.456 RESID 24 (A): H 8.410 8.410 8.401 0.009 RESID 25 (A): N 120.220 120.220 123.129 -2.909 RESID 25 (A): CA 54.370 54.370 54.819 -0.450 RESID 25 (A): H 8.090 8.090 8.035 0.055 RESID 26 (C): N 116.760 116.760 117.509 -0.749 RESID 26 (C): CA 61.180 61.180 63.117 -1.937 RESID 26 (C): CB 26.390 26.390 27.517 -1.127 RESID 26 (C): H 7.950 7.950 8.231 -0.281 RESID 27 (Q): N 118.690 118.690 120.141 -1.451 RESID 27 (Q): CA 55.970 55.970 59.626 -3.656 RESID 27 (Q): H 8.060 8.060 8.403 -0.343 RESID 28 (S): N 115.490 115.490 116.423 -0.933 RESID 28 (S): HA 3.990 3.990 4.172 -0.182 RESID 28 (S): CA 61.110 61.110 61.798 -0.688 RESID 28 (S): H 7.980 7.980 8.402 -0.422 RESID 29 (H): N 120.880 120.880 122.671 -1.791 RESID 29 (H): CA 58.190 58.190 60.645 -2.455 RESID 29 (H): CB 27.460 27.460 29.705 -2.245 RESID 29 (H): H 8.180 8.180 8.558 -0.378 RESID 30 (A): N 122.920 122.920 122.530 0.390 RESID 30 (A): CA 54.560 54.560 55.416 -0.856 RESID 30 (A): CB 17.490 17.490 18.384 -0.894 RESID 30 (A): H 8.040 8.040 8.074 -0.034 RESID 31 (F): N 119.340 119.340 118.894 0.446 RESID 31 (F): CA 60.370 60.370 61.934 -1.564 RESID 31 (F): CB 38.520 38.520 39.262 -0.742 RESID 31 (F): H 8.230 8.230 8.398 -0.168 RESID 32 (M): N 118.110 118.110 120.446 -2.336 RESID 32 (M): HA 4.050 4.050 4.049 0.001 RESID 32 (M): CA 58.280 58.280 59.383 -1.103 RESID 32 (M): CB 31.090 31.090 32.240 -1.150 RESID 32 (M): H 8.120 8.120 8.642 -0.522 RESID 33 (K): N 119.040 119.040 119.253 -0.213 RESID 33 (K): HA 3.930 3.930 3.890 0.040 RESID 33 (K): CA 59.040 59.040 59.950 -0.910 RESID 33 (K): CB 30.990 30.990 32.397 -1.407 RESID 33 (K): H 7.970 7.970 8.266 -0.296 RESID 34 (G): N 108.840 108.840 107.774 1.066 RESID 34 (G): CA 46.610 46.610 47.242 -0.632 RESID 34 (G): H 8.030 8.030 8.200 -0.170 RESID 35 (V): N 122.910 122.910 121.954 0.956 RESID 35 (V): HA 4.220 4.220 3.673 0.547 RESID 35 (V): CA 66.310 66.310 64.967 1.343 RESID 35 (V): CB 30.560 30.560 31.745 -1.185 RESID 35 (V): H 8.090 8.090 8.314 -0.224 RESID 36 (F): N 120.020 120.020 120.107 -0.087 RESID 36 (F): CA 61.350 61.350 62.817 -1.467 RESID 36 (F): CB 38.090 38.090 38.768 -0.678 RESID 36 (F): H 8.350 8.350 8.313 0.037 RESID 37 (T): N 116.980 116.980 115.319 1.661 RESID 37 (T): HA 4.050 4.050 4.037 0.013 RESID 37 (T): CA 66.000 66.000 67.326 -1.325 RESID 37 (T): CB 68.270 68.270 68.814 -0.545 RESID 37 (T): H 8.520 8.520 8.289 0.231 RESID 38 (F): N 123.090 123.090 118.575 4.515 RESID 38 (F): HA 4.360 4.360 4.220 0.140 RESID 38 (F): CA 61.140 61.140 61.433 -0.293 RESID 38 (F): CB 41.200 41.200 38.987 2.213 RESID 38 (F): H 8.010 8.010 8.107 -0.097 RESID 39 (V): N 117.280 117.280 119.228 -1.948 RESID 39 (V): HA 4.210 4.210 3.743 0.467 RESID 39 (V): CA 66.000 66.000 66.031 -0.031 RESID 39 (V): CB 30.860 30.860 32.084 -1.224 RESID 39 (V): H 8.530 8.530 8.679 -0.149 RESID 40 (T): N 109.470 109.470 114.550 -5.080 RESID 40 (T): HA 4.060 4.060 4.267 -0.207 RESID 40 (T): CA 63.390 63.390 64.812 -1.422 RESID 40 (T): CB 68.650 68.650 68.164 0.486 RESID 40 (T): H 7.700 7.700 7.875 -0.175 RESID 41 (G): N 110.770 110.770 110.748 0.022 RESID 41 (G): CA 45.580 45.580 46.355 -0.774 RESID 41 (G): H 7.700 7.700 8.022 -0.322 RESID 42 (T): N 114.520 114.520 115.272 -0.752 RESID 42 (T): CA 63.300 63.300 62.212 1.088 RESID 42 (T): CB 69.490 69.490 69.139 0.351 RESID 42 (T): H 7.720 7.720 7.379 0.341 RESID 43 (G): N 109.540 109.540 109.730 -0.190 RESID 43 (G): CA 46.250 46.250 46.606 -0.356 RESID 43 (G): H 8.110 8.110 7.883 0.227 RESID 44 (M): N 120.240 120.240 120.788 -0.548 RESID 44 (M): HA 4.100 4.100 4.106 -0.006 RESID 44 (M): CA 57.700 57.700 58.923 -1.224 RESID 44 (M): CB 32.030 32.030 32.467 -0.437 RESID 44 (M): H 7.730 7.730 7.989 -0.259 RESID 45 (A): N 121.560 121.560 121.898 -0.338 RESID 45 (A): CA 54.440 54.440 55.049 -0.609 RESID 45 (A): CB 17.400 17.400 17.817 -0.417 RESID 45 (A): H 7.950 7.950 7.794 0.156 RESID 46 (F): N 118.260 118.260 117.960 0.300 RESID 46 (F): HA 3.930 3.930 4.147 -0.217 RESID 46 (F): CA 59.820 59.820 61.592 -1.772 RESID 46 (F): CB 38.260 38.260 38.683 -0.423 RESID 46 (F): H 7.860 7.860 8.208 -0.348 RESID 47 (G): N 107.300 107.300 107.746 -0.446 RESID 47 (G): CA 46.560 46.560 46.996 -0.436 RESID 47 (G): H 8.200 8.200 8.434 -0.234 RESID 48 (L): N 121.920 121.920 123.270 -1.350 RESID 48 (L): HA 4.040 4.040 4.094 -0.054 RESID 48 (L): CA 57.580 57.580 58.224 -0.644 RESID 48 (L): CB 40.790 40.790 42.121 -1.331 RESID 48 (L): H 8.180 8.180 8.452 -0.272 RESID 49 (Q): N 118.270 118.270 118.681 -0.411 RESID 49 (Q): HA 3.830 3.830 4.022 -0.192 RESID 49 (Q): CA 58.880 58.880 58.758 0.123 RESID 49 (Q): CB 27.240 27.240 28.505 -1.265 RESID 49 (Q): H 8.080 8.080 8.116 -0.036 RESID 50 (M): N 117.630 117.630 120.015 -2.385 RESID 50 (M): HA 4.010 4.010 4.109 -0.099 RESID 50 (M): CA 57.730 57.730 59.648 -1.918 RESID 50 (M): CB 27.160 27.160 32.812 -5.652 RESID 50 (M): H 7.880 7.880 8.134 -0.254 RESID 51 (F): N 119.550 119.550 119.588 -0.038 RESID 51 (F): CA 60.850 60.850 61.648 -0.798 RESID 51 (F): CB 38.720 38.720 39.251 -0.531 RESID 51 (F): H 7.890 7.890 8.238 -0.348 RESID 52 (I): N 117.950 117.950 117.336 0.614 RESID 52 (I): HA 4.050 4.050 3.742 0.308 RESID 52 (I): CA 63.560 63.560 64.742 -1.181 RESID 52 (I): CB 36.810 36.810 38.362 -1.552 RESID 52 (I): H 8.110 8.110 8.003 0.107 RESID 53 (Q): N 117.360 117.360 118.581 -1.221 RESID 53 (Q): CA 57.200 57.200 58.138 -0.938 RESID 53 (Q): CB 27.870 27.870 28.108 -0.238 RESID 53 (Q): H 7.930 7.930 8.454 -0.524 RESID 54 (R): N 116.840 116.840 120.276 -3.436 RESID 54 (R): HA 3.950 3.950 4.148 -0.198 RESID 54 (R): CA 56.480 56.480 57.877 -1.397 RESID 54 (R): CB 28.970 28.970 29.904 -0.934 RESID 54 (R): H 7.540 7.540 7.895 -0.355 RESID 55 (K): N 117.900 117.900 117.085 0.815 RESID 55 (K): HA 4.080 4.080 4.230 -0.150 RESID 55 (K): CA 55.030 55.030 56.822 -1.792 RESID 55 (K): CB 32.010 32.010 32.159 -0.149 RESID 55 (K): H 7.660 7.660 7.416 0.244 RESID 56 (F): N 121.060 121.060 120.968 0.092 RESID 56 (F): CA 55.190 55.190 55.955 -0.764 RESID 56 (F): CB 38.970 38.970 39.419 -0.449 RESID 56 (F): H 8.080 8.080 7.937 0.143 RESID 57 (P): CA 62.390 62.390 63.741 -1.351 RESID 57 (P): CB 30.580 30.580 31.812 -1.232 RESID 58 (Y): N 120.240 120.240 120.281 -0.041 RESID 58 (Y): CA 55.770 55.770 54.972 0.798 RESID 58 (Y): CB 40.220 40.220 39.913 0.308 RESID 58 (Y): H 7.700 7.700 7.889 -0.189 RESID 59 (P): CA 62.130 62.130 63.956 -1.826 RESID 59 (P): CB 33.340 33.340 32.236 1.104 RESID 60 (L): N 122.210 122.210 120.419 1.791 RESID 60 (L): CA 54.250 54.250 54.070 0.180 RESID 60 (L): CB 41.470 41.470 43.394 -1.924 RESID 60 (L): H 7.880 7.880 7.909 -0.029 RESID 61 (Q): N 122.470 122.470 122.087 0.383 RESID 61 (Q): CA 54.170 54.170 55.256 -1.086 RESID 61 (Q): H 7.970 7.970 8.408 -0.438 RESID 62 (W): N 124.590 124.590 124.087 0.503 RESID 62 (W): CA 59.830 59.830 60.549 -0.719 RESID 62 (W): CB 28.800 28.800 29.575 -0.775 RESID 62 (W): H 8.240 8.240 8.843 -0.603 RESID 63 (S): N 113.320 113.320 114.300 -0.980 RESID 63 (S): CA 61.100 61.100 60.818 0.282 RESID 63 (S): H 8.410 8.410 8.035 0.375 RESID 64 (L): N 123.230 123.230 122.573 0.657 RESID 64 (L): CA 56.880 56.880 57.626 -0.746 RESID 64 (L): CB 40.830 40.830 41.766 -0.936 RESID 64 (L): H 7.230 7.230 7.967 -0.737 RESID 65 (L): N 119.400 119.400 119.659 -0.259 RESID 65 (L): HA 3.890 3.890 3.919 -0.029 RESID 65 (L): CA 57.580 57.580 58.220 -0.640 RESID 65 (L): CB 40.710 40.710 41.720 -1.010 RESID 65 (L): H 7.510 7.510 8.726 -1.216 RESID 66 (V): N 116.950 116.950 118.834 -1.884 RESID 66 (V): HA 3.960 3.960 3.462 0.498 RESID 66 (V): CA 66.260 66.260 66.527 -0.267 RESID 66 (V): CB 30.570 30.570 31.256 -0.686 RESID 66 (V): H 7.950 7.950 7.854 0.096 RESID 67 (A): N 120.650 120.650 122.735 -2.085 RESID 67 (A): HA 4.000 4.000 4.117 -0.117 RESID 67 (A): CA 54.780 54.780 55.239 -0.459 RESID 67 (A): CB 17.440 17.440 18.336 -0.896 RESID 67 (A): H 7.450 7.450 8.017 -0.567 RESID 68 (V): N 118.440 118.440 118.632 -0.192 RESID 68 (V): HA 3.750 3.750 3.542 0.208 RESID 68 (V): CA 65.250 65.250 67.488 -2.238 RESID 68 (V): CB 30.850 30.850 32.138 -1.288 RESID 68 (V): H 7.960 7.960 7.973 -0.013 RESID 69 (V): N 120.800 120.800 120.177 0.623 RESID 69 (V): HA 4.220 4.220 3.559 0.661 RESID 69 (V): CA 66.020 66.020 67.175 -1.155 RESID 69 (V): CB 30.850 30.850 31.195 -0.344 RESID 69 (V): H 8.080 8.080 8.389 -0.309 RESID 70 (A): N 121.740 121.740 120.742 0.998 RESID 70 (A): HA 3.920 3.920 4.178 -0.258 RESID 70 (A): CA 54.920 54.920 55.351 -0.431 RESID 70 (A): CB 17.620 17.620 17.998 -0.378 RESID 70 (A): H 8.660 8.660 8.500 0.160 RESID 71 (G): N 103.450 103.450 106.848 -3.398 RESID 71 (G): CA 46.300 46.300 46.944 -0.644 RESID 71 (G): H 8.010 8.010 8.100 -0.090 RESID 72 (S): N 118.160 118.160 118.094 0.066 RESID 72 (S): CA 61.260 61.260 61.922 -0.662 RESID 72 (S): CB 62.870 62.870 63.207 -0.337 RESID 72 (S): H 7.870 7.870 8.025 -0.155 RESID 73 (V): N 121.340 121.340 122.205 -0.865 RESID 73 (V): CA 65.750 65.750 67.318 -1.568 RESID 73 (V): CB 30.740 30.740 31.792 -1.052 RESID 73 (V): H 8.050 8.050 8.166 -0.116 RESID 74 (V): N 118.680 118.680 118.998 -0.318 RESID 74 (V): CA 65.770 65.770 65.524 0.246 RESID 74 (V): CB 30.740 30.740 30.869 -0.129 RESID 74 (V): H 7.880 7.880 8.482 -0.602 RESID 75 (S): N 114.750 114.750 116.655 -1.905 RESID 75 (S): HA 4.100 4.100 4.177 -0.077 RESID 75 (S): CA 60.870 60.870 62.631 -1.761 RESID 75 (S): CB 62.340 62.340 63.088 -0.748 RESID 75 (S): H 7.870 7.870 7.952 -0.082 RESID 76 (Y): N 121.110 121.110 121.491 -0.381 RESID 76 (Y): CA 60.050 60.050 62.071 -2.021 RESID 76 (Y): CB 37.980 37.980 38.400 -0.420 RESID 76 (Y): H 7.860 7.860 8.436 -0.576 RESID 77 (G): N 107.300 107.300 107.141 0.159 RESID 77 (G): CA 46.560 46.560 47.268 -0.708 RESID 77 (G): H 8.200 8.200 8.553 -0.353 RESID 78 (V): N 119.470 119.470 121.230 -1.760 RESID 78 (V): HA 4.170 4.170 3.828 0.342 RESID 78 (V): CA 64.650 64.650 65.615 -0.966 RESID 78 (V): H 8.140 8.140 8.555 -0.415 RESID 79 (T): N 112.100 112.100 116.463 -4.363 RESID 79 (T): CA 63.460 63.460 67.036 -3.576 RESID 79 (T): CB 68.650 68.650 68.520 0.130 RESID 79 (T): H 7.640 7.640 8.000 -0.360 RESID 80 (R): N 120.770 120.770 121.908 -1.138 RESID 80 (R): HA 4.160 4.160 4.058 0.102 RESID 80 (R): CA 56.790 56.790 59.893 -3.103 RESID 80 (R): CB 29.430 29.430 30.243 -0.813 RESID 80 (R): H 7.680 7.680 8.061 -0.381 RESID 81 (V): N 118.370 118.370 120.130 -1.760 RESID 81 (V): HA 3.920 3.920 3.625 0.295 RESID 81 (V): CA 63.340 63.340 67.005 -3.665 RESID 81 (V): CB 31.260 31.260 31.834 -0.574 RESID 81 (V): H 7.730 7.730 8.309 -0.579 RESID 82 (E): N 120.620 120.620 119.500 1.120 RESID 82 (E): CA 56.320 56.320 59.217 -2.897 RESID 82 (E): CB 27.930 27.930 29.359 -1.429 RESID 82 (E): H 7.920 7.920 8.577 -0.657 RESID 83 (S): N 116.240 116.240 116.699 -0.459 RESID 83 (S): CA 59.250 59.250 61.893 -2.643 RESID 83 (S): CB 63.160 63.160 63.142 0.019 RESID 83 (S): H 7.960 7.960 7.958 0.002 RESID 84 (E): N 123.280 123.280 122.000 1.280 RESID 84 (E): HA 4.080 4.080 4.081 -0.001 RESID 84 (E): CA 57.860 57.860 59.840 -1.980 RESID 84 (E): CB 28.190 28.190 29.578 -1.388 RESID 84 (E): H 8.470 8.470 8.132 0.338 RESID 85 (K): N 118.650 118.650 119.922 -1.272 RESID 85 (K): HA 4.100 4.100 4.060 0.040 RESID 85 (K): CA 57.780 57.780 59.372 -1.592 RESID 85 (K): CB 31.380 31.380 32.571 -1.190 RESID 85 (K): H 7.940 7.940 8.135 -0.195 RESID 86 (C): N 117.070 117.070 118.276 -1.206 RESID 86 (C): CA 60.910 60.910 62.775 -1.865 RESID 86 (C): CB 26.740 26.740 26.684 0.056 RESID 86 (C): H 7.840 7.840 8.168 -0.328 RESID 87 (N): N 119.370 119.370 119.359 0.011 RESID 87 (N): HA 4.130 4.130 4.508 -0.378 RESID 87 (N): CA 55.750 55.750 57.422 -1.672 RESID 87 (N): CB 38.050 38.050 38.281 -0.231 RESID 87 (N): H 8.110 8.110 8.393 -0.283 RESID 88 (N): N 117.570 117.570 119.269 -1.699 RESID 88 (N): HA 4.280 4.280 4.503 -0.223 RESID 88 (N): CA 55.190 55.190 56.105 -0.916 RESID 88 (N): CB 37.400 37.400 38.510 -1.110 RESID 88 (N): H 8.280 8.280 8.268 0.012 RESID 89 (L): N 121.940 121.940 122.023 -0.083 RESID 89 (L): HA 4.070 4.070 4.175 -0.105 RESID 89 (L): CA 57.580 57.580 58.808 -1.228 RESID 89 (L): CB 40.490 40.490 41.919 -1.429 RESID 89 (L): H 7.790 7.790 8.367 -0.577 RESID 90 (W): N 119.220 119.220 120.490 -1.270 RESID 90 (W): CA 59.120 59.120 59.998 -0.878 RESID 90 (W): CB 28.800 28.800 29.428 -0.628 RESID 90 (W): H 7.850 7.850 8.450 -0.600 RESID 91 (L): N 117.870 117.870 119.467 -1.597 RESID 91 (L): CA 57.300 57.300 57.877 -0.577 RESID 91 (L): CB 40.610 40.610 41.482 -0.872 RESID 91 (L): H 7.920 7.920 7.815 0.105 RESID 92 (F): N 121.280 121.280 116.749 4.531 RESID 92 (F): CA 60.390 60.390 61.578 -1.188 RESID 92 (F): CB 37.980 37.980 38.797 -0.817 RESID 92 (F): H 7.860 7.860 7.909 -0.049 RESID 93 (L): N 119.860 119.860 121.668 -1.808 RESID 93 (L): CA 56.860 56.860 58.156 -1.296 RESID 93 (L): CB 40.550 40.550 41.006 -0.456 RESID 93 (L): H 7.980 7.980 8.867 -0.887 RESID 94 (E): N 114.660 114.660 117.692 -3.032 RESID 94 (E): HA 3.810 3.810 3.932 -0.122 RESID 94 (E): CA 57.210 57.210 58.335 -1.125 RESID 94 (E): CB 28.470 28.470 29.071 -0.601 RESID 94 (E): H 7.890 7.890 8.261 -0.371 RESID 95 (T): N 108.260 108.260 112.632 -4.372 RESID 95 (T): CA 62.150 62.150 62.953 -0.803 RESID 95 (T): CB 70.810 70.810 69.229 1.581 RESID 95 (T): H 7.690 7.690 7.839 -0.149 RESID 96 (G): N 112.220 112.220 110.325 1.895 RESID 96 (G): CA 45.410 45.410 45.558 -0.148 RESID 96 (G): H 8.240 8.240 8.135 0.105 RESID 97 (Q): N 117.950 117.950 118.637 -0.687 RESID 97 (Q): HA 4.200 4.200 4.096 0.104 RESID 97 (Q): CA 54.430 54.430 56.906 -2.476 RESID 97 (Q): CB 29.910 29.910 29.774 0.136 RESID 97 (Q): H 7.640 7.640 7.598 0.042 RESID 98 (L): N 123.810 123.810 122.493 1.317 RESID 98 (L): HA 4.360 4.360 4.284 0.076 RESID 98 (L): CA 52.650 52.650 54.967 -2.317 RESID 98 (L): CB 40.460 40.460 41.715 -1.254 RESID 98 (L): H 8.270 8.270 8.509 -0.239 RESID 99 (P): CA 63.180 63.180 62.525 0.655 RESID 99 (P): CB 30.840 30.840 32.372 -1.532 RESID 100 (K): N 120.630 120.630 118.646 1.984 RESID 100 (K): CA 55.730 55.730 55.455 0.275 RESID 100 (K): CB 32.280 32.280 35.177 -2.897 RESID 100 (K): H 8.090 8.090 8.438 -0.348 RESID 101 (D): N 120.920 120.920 122.981 -2.061 RESID 101 (D): HA 4.190 4.190 4.517 -0.327 RESID 101 (D): CA 54.000 54.000 55.138 -1.138 RESID 101 (D): CB 40.330 40.330 41.545 -1.215 RESID 101 (D): H 8.190 8.190 8.451 -0.261 RESID 102 (R): N 122.210 122.210 121.964 0.246 RESID 102 (R): CA 55.590 55.590 55.907 -0.317 RESID 102 (R): CB 29.630 29.630 31.526 -1.896 RESID 102 (R): H 8.130 8.130 8.449 -0.319 RESID 103 (S): N 117.230 117.230 118.794 -1.564 RESID 103 (S): HA 4.280 4.280 4.812 -0.532 RESID 103 (S): CA 58.470 58.470 57.724 0.746 RESID 103 (S): CB 63.080 63.080 64.364 -1.284 RESID 103 (S): H 8.290 8.290 8.555 -0.265 RESID 104 (T): N 115.430 115.430 117.316 -1.886 RESID 104 (T): CA 61.570 61.570 62.413 -0.843 RESID 104 (T): CB 69.030 69.030 70.863 -1.833 RESID 104 (T): H 8.020 8.020 8.007 0.013 RESID 105 (D): N 122.780 122.780 121.317 1.463 RESID 105 (D): CA 54.210 54.210 54.118 0.092 RESID 105 (D): CB 40.380 40.380 41.706 -1.325 RESID 105 (D): H 8.120 8.120 8.399 -0.279 RESID 106 (Q): N 120.960 120.960 119.737 1.223 RESID 106 (Q): CA 55.420 55.420 56.624 -1.204 RESID 106 (Q): CB 28.310 28.310 29.293 -0.983 RESID 106 (Q): H 8.140 8.140 8.412 -0.272 RESID 107 (R): N 123.010 123.010 121.282 1.728 RESID 107 (R): HA 4.210 4.210 4.561 -0.351 RESID 107 (R): CA 55.560 55.560 56.133 -0.573 RESID 107 (R): CB 29.920 29.920 30.857 -0.937 RESID 107 (R): H 8.180 8.180 8.621 -0.441 N HA C CA CB H RESID 3 (N): 0.654 -0.633 ----- -1.260 -1.259 0.112 RESID 4 (L): 0.856 -0.168 ----- -1.159 -0.374 -0.010 RESID 5 (G): -0.003 ----- ----- 0.187 ----- -0.079 RESID 6 (L): 0.194 -0.304 ----- -0.942 -0.166 -0.009 RESID 7 (S): -0.769 -0.034 ----- -1.592 -0.834 -0.210 RESID 8 (R): -0.521 0.021 ----- -1.421 -0.755 0.122 RESID 9 (V): -1.932 0.442 ----- -2.305 -0.209 -0.072 RESID 10 (D): -0.453 ----- ----- -2.654 -2.833 -0.219 RESID 11 (D): 0.187 ----- ----- -2.698 -2.730 -0.282 RESID 12 (A): -2.260 ----- ----- -0.856 6.218 -0.005 RESID 13 (V): -1.573 0.435 ----- -0.242 0.213 -0.309 RESID 14 (A): -0.220 -0.238 ----- -1.054 -0.550 0.070 RESID 15 (A): -0.897 ----- ----- -0.829 -0.447 -0.689 RESID 16 (K): -1.447 -0.168 ----- -1.119 -0.617 0.001 RESID 17 (H): -2.692 -0.880 ----- -0.201 -2.597 0.393 RESID 18 (P): ----- ----- ----- 0.644 -1.520 ----- RESID 19 (G): -0.364 ----- ----- 0.088 ----- 0.544 RESID 20 (L): -0.396 0.600 ----- -1.456 ----- -0.247 RESID 21 (G): 1.940 ----- ----- -0.028 ----- 0.222 RESID 22 (E): -0.581 -0.118 ----- -0.856 -1.303 -0.138 RESID 23 (Y): 1.075 ----- ----- -1.328 -0.564 -1.089 RESID 24 (A): 0.272 0.245 ----- -0.456 ----- 0.009 RESID 25 (A): -2.909 ----- ----- -0.450 ----- 0.055 RESID 26 (C): -0.749 ----- ----- -1.937 -1.127 -0.281 RESID 27 (Q): -1.451 ----- ----- -3.656 ----- -0.343 RESID 28 (S): -0.933 -0.182 ----- -0.688 ----- -0.422 RESID 29 (H): -1.791 ----- ----- -2.455 -2.245 -0.378 RESID 30 (A): 0.390 ----- ----- -0.856 -0.894 -0.034 RESID 31 (F): 0.446 ----- ----- -1.564 -0.742 -0.168 RESID 32 (M): -2.336 0.001 ----- -1.103 -1.150 -0.522 RESID 33 (K): -0.213 0.040 ----- -0.910 -1.407 -0.296 RESID 34 (G): 1.066 ----- ----- -0.632 ----- -0.170 RESID 35 (V): 0.956 0.547 ----- 1.343 -1.185 -0.224 RESID 36 (F): -0.087 ----- ----- -1.467 -0.678 0.037 RESID 37 (T): 1.661 0.013 ----- -1.325 -0.545 0.231 RESID 38 (F): 4.515 0.140 ----- -0.293 2.213 -0.097 RESID 39 (V): -1.948 0.467 ----- -0.031 -1.224 -0.149 RESID 40 (T): -5.080 -0.207 ----- -1.422 0.486 -0.175 RESID 41 (G): 0.022 ----- ----- -0.774 ----- -0.322 RESID 42 (T): -0.752 ----- ----- 1.088 0.351 0.341 RESID 43 (G): -0.190 ----- ----- -0.356 ----- 0.227 RESID 44 (M): -0.548 -0.006 ----- -1.224 -0.437 -0.259 RESID 45 (A): -0.338 ----- ----- -0.609 -0.417 0.156 RESID 46 (F): 0.300 -0.217 ----- -1.772 -0.423 -0.348 RESID 47 (G): -0.446 ----- ----- -0.436 ----- -0.234 RESID 48 (L): -1.350 -0.054 ----- -0.644 -1.331 -0.272 RESID 49 (Q): -0.411 -0.192 ----- 0.123 -1.265 -0.036 RESID 50 (M): -2.385 -0.099 ----- -1.918 -5.652 -0.254 RESID 51 (F): -0.038 ----- ----- -0.798 -0.531 -0.348 RESID 52 (I): 0.614 0.308 ----- -1.181 -1.552 0.107 RESID 53 (Q): -1.221 ----- ----- -0.938 -0.238 -0.524 RESID 54 (R): -3.436 -0.198 ----- -1.397 -0.934 -0.355 RESID 55 (K): 0.815 -0.150 ----- -1.792 -0.149 0.244 RESID 56 (F): 0.092 ----- ----- -0.764 -0.449 0.143 RESID 57 (P): ----- ----- ----- -1.351 -1.232 ----- RESID 58 (Y): -0.041 ----- ----- 0.798 0.308 -0.189 RESID 59 (P): ----- ----- ----- -1.826 1.104 ----- RESID 60 (L): 1.791 ----- ----- 0.180 -1.924 -0.029 RESID 61 (Q): 0.383 ----- ----- -1.086 ----- -0.438 RESID 62 (W): 0.503 ----- ----- -0.719 -0.775 -0.603 RESID 63 (S): -0.980 ----- ----- 0.282 ----- 0.375 RESID 64 (L): 0.657 ----- ----- -0.746 -0.936 -0.737 RESID 65 (L): -0.259 -0.029 ----- -0.640 -1.010 -1.216 RESID 66 (V): -1.884 0.498 ----- -0.267 -0.686 0.096 RESID 67 (A): -2.085 -0.117 ----- -0.459 -0.896 -0.567 RESID 68 (V): -0.192 0.208 ----- -2.238 -1.288 -0.013 RESID 69 (V): 0.623 0.661 ----- -1.155 -0.344 -0.309 RESID 70 (A): 0.998 -0.258 ----- -0.431 -0.378 0.160 RESID 71 (G): -3.398 ----- ----- -0.644 ----- -0.090 RESID 72 (S): 0.066 ----- ----- -0.662 -0.337 -0.155 RESID 73 (V): -0.865 ----- ----- -1.568 -1.052 -0.116 RESID 74 (V): -0.318 ----- ----- 0.246 -0.129 -0.602 RESID 75 (S): -1.905 -0.077 ----- -1.761 -0.748 -0.082 RESID 76 (Y): -0.381 ----- ----- -2.021 -0.420 -0.576 RESID 77 (G): 0.159 ----- ----- -0.708 ----- -0.353 RESID 78 (V): -1.760 0.342 ----- -0.966 ----- -0.415 RESID 79 (T): -4.363 ----- ----- -3.576 0.130 -0.360 RESID 80 (R): -1.138 0.102 ----- -3.103 -0.813 -0.381 RESID 81 (V): -1.760 0.295 ----- -3.665 -0.574 -0.579 RESID 82 (E): 1.120 ----- ----- -2.897 -1.429 -0.657 RESID 83 (S): -0.459 ----- ----- -2.643 0.019 0.002 RESID 84 (E): 1.280 -0.001 ----- -1.980 -1.388 0.338 RESID 85 (K): -1.272 0.040 ----- -1.592 -1.190 -0.195 RESID 86 (C): -1.206 ----- ----- -1.865 0.056 -0.328 RESID 87 (N): 0.011 -0.378 ----- -1.672 -0.231 -0.283 RESID 88 (N): -1.699 -0.223 ----- -0.916 -1.110 0.012 RESID 89 (L): -0.083 -0.105 ----- -1.228 -1.429 -0.577 RESID 90 (W): -1.270 ----- ----- -0.878 -0.628 -0.600 RESID 91 (L): -1.597 ----- ----- -0.577 -0.872 0.105 RESID 92 (F): 4.531 ----- ----- -1.188 -0.817 -0.049 RESID 93 (L): -1.808 ----- ----- -1.296 -0.456 -0.887 RESID 94 (E): -3.032 -0.122 ----- -1.125 -0.601 -0.371 RESID 95 (T): -4.372 ----- ----- -0.803 1.581 -0.149 RESID 96 (G): 1.895 ----- ----- -0.148 ----- 0.105 RESID 97 (Q): -0.687 0.104 ----- -2.476 0.136 0.042 RESID 98 (L): 1.317 0.076 ----- -2.317 -1.254 -0.239 RESID 99 (P): ----- ----- ----- 0.655 -1.532 ----- RESID 100 (K): 1.984 ----- ----- 0.275 -2.897 -0.348 RESID 101 (D): -2.061 -0.327 ----- -1.138 -1.215 -0.261 RESID 102 (R): 0.246 ----- ----- -0.317 -1.896 -0.319 RESID 103 (S): -1.564 -0.532 ----- 0.746 -1.284 -0.265 RESID 104 (T): -1.886 ----- ----- -0.843 -1.833 0.013 RESID 105 (D): 1.463 ----- ----- 0.092 -1.325 -0.279 RESID 106 (Q): 1.223 ----- ----- -1.204 -0.983 -0.272 RESID 107 (R): 1.728 -0.351 ----- -0.573 -0.937 -0.441 DATA CS_STAT_INFO N RMS: 1.660 ppm Count: 102 Average Difference: 0.499 +/- 1.592 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 70 Average Difference: -0.007 +/- 0.274 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: 1.410 ppm Count: 106 Average Difference: 1.020 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 88 Average Difference: 0.791 +/- 1.239 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 102 Average Difference: 0.195 +/- 0.302 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): N 121.590 121.590 120.603 0.987 RESID 2 (V): CA 61.600 61.600 61.918 -0.318 RESID 2 (V): CB 31.900 31.900 33.069 -1.169 RESID 2 (V): H 8.010 8.010 8.373 -0.363 RESID 3 (N): N 122.520 122.520 121.816 0.704 RESID 3 (N): HA 4.020 4.020 4.729 -0.709 RESID 3 (N): CA 52.640 52.640 53.650 -1.010 RESID 3 (N): CB 38.330 38.330 39.235 -0.905 RESID 3 (N): H 8.360 8.360 8.824 -0.464 RESID 4 (L): N 123.830 123.830 122.263 1.567 RESID 4 (L): HA 4.220 4.220 4.502 -0.282 RESID 4 (L): CA 54.620 54.620 54.407 0.213 RESID 4 (L): CB 41.680 41.680 42.025 -0.345 RESID 4 (L): H 8.220 8.220 8.131 0.089 RESID 5 (G): N 106.810 106.810 108.812 -2.002 RESID 5 (G): CA 45.800 45.800 46.276 -0.476 RESID 5 (G): H 8.030 8.030 7.581 0.449 RESID 6 (L): N 120.820 120.820 122.912 -2.092 RESID 6 (L): HA 4.050 4.050 4.267 -0.217 RESID 6 (L): CA 55.990 55.990 57.470 -1.480 RESID 6 (L): CB 40.800 40.800 41.272 -0.472 RESID 6 (L): H 8.030 8.030 8.479 -0.449 RESID 7 (S): N 115.540 115.540 114.820 0.720 RESID 7 (S): HA 4.100 4.100 4.143 -0.043 RESID 7 (S): CA 60.580 60.580 61.523 -0.943 RESID 7 (S): CB 62.060 62.060 62.425 -0.365 RESID 7 (S): H 8.360 8.360 8.495 -0.135 RESID 8 (R): N 120.690 120.690 122.284 -1.594 RESID 8 (R): HA 4.160 4.160 4.114 0.046 RESID 8 (R): CA 57.350 57.350 59.265 -1.915 RESID 8 (R): CB 29.230 29.230 30.000 -0.770 RESID 8 (R): H 7.830 7.830 8.192 -0.362 RESID 9 (V): N 119.330 119.330 119.769 -0.439 RESID 9 (V): HA 4.170 4.170 3.634 0.536 RESID 9 (V): CA 64.720 64.720 66.813 -2.093 RESID 9 (V): CB 30.900 30.900 31.841 -0.941 RESID 9 (V): H 7.620 7.620 8.141 -0.521 RESID 10 (D): N 119.520 119.520 119.672 -0.152 RESID 10 (D): CA 54.960 54.960 57.784 -2.824 RESID 10 (D): CB 37.800 37.800 40.859 -3.059 RESID 10 (D): H 8.180 8.180 8.145 0.035 RESID 11 (D): N 121.550 121.550 121.032 0.518 RESID 11 (D): CA 54.440 54.440 57.039 -2.599 RESID 11 (D): CB 37.840 37.840 40.893 -3.053 RESID 11 (D): H 7.950 7.950 8.088 -0.138 RESID 12 (A): N 120.220 120.220 122.355 -2.135 RESID 12 (A): CA 54.370 54.370 55.274 -0.904 RESID 12 (A): CB 24.730 24.730 18.489 6.241 RESID 12 (A): H 8.090 8.090 8.072 0.018 RESID 13 (V): N 116.910 116.910 118.544 -1.634 RESID 13 (V): HA 4.140 4.140 3.689 0.451 RESID 13 (V): CA 64.900 64.900 65.117 -0.217 RESID 13 (V): CB 31.000 31.000 30.525 0.475 RESID 13 (V): H 7.980 7.980 8.327 -0.347 RESID 14 (A): N 122.200 122.200 122.790 -0.590 RESID 14 (A): HA 4.020 4.020 4.347 -0.327 RESID 14 (A): CA 53.800 53.800 54.991 -1.191 RESID 14 (A): CB 17.790 17.790 18.389 -0.598 RESID 14 (A): H 8.030 8.030 7.962 0.068 RESID 15 (A): N 118.600 118.600 119.850 -1.250 RESID 15 (A): CA 53.230 53.230 54.544 -1.314 RESID 15 (A): CB 18.010 18.010 18.628 -0.618 RESID 15 (A): H 7.530 7.530 8.100 -0.570 RESID 16 (K): N 115.820 115.820 116.976 -1.156 RESID 16 (K): HA 4.080 4.080 4.247 -0.167 RESID 16 (K): CA 55.670 55.670 57.625 -1.955 RESID 16 (K): CB 32.640 32.640 33.809 -1.169 RESID 16 (K): H 7.490 7.490 7.829 -0.339 RESID 17 (H): N 116.790 116.790 118.585 -1.795 RESID 17 (H): HA 4.100 4.100 5.000 -0.900 RESID 17 (H): CA 52.820 52.820 53.211 -0.391 RESID 17 (H): CB 28.400 28.400 31.687 -3.287 RESID 17 (H): H 8.130 8.130 8.437 -0.307 RESID 18 (P): CA 63.800 63.800 63.381 0.419 RESID 18 (P): CB 30.800 30.800 32.743 -1.943 RESID 19 (G): N 110.260 110.260 110.449 -0.189 RESID 19 (G): CA 45.490 45.490 46.125 -0.635 RESID 19 (G): H 8.730 8.730 8.320 0.410 RESID 20 (L): N 122.650 122.650 123.578 -0.928 RESID 20 (L): HA 4.090 4.090 4.437 -0.347 RESID 20 (L): CA 57.060 57.060 56.849 0.211 RESID 20 (L): H 7.980 7.980 8.322 -0.342 RESID 21 (G): N 107.000 107.000 107.014 -0.014 RESID 21 (G): CA 46.710 46.710 47.390 -0.680 RESID 21 (G): H 8.570 8.570 8.717 -0.147 RESID 22 (E): N 121.610 121.610 121.366 0.244 RESID 22 (E): HA 3.990 3.990 4.085 -0.095 RESID 22 (E): CA 58.280 58.280 59.291 -1.011 RESID 22 (E): CB 28.010 28.010 29.530 -1.520 RESID 22 (E): H 8.100 8.100 8.335 -0.235 RESID 23 (Y): N 120.870 120.870 121.194 -0.324 RESID 23 (Y): CA 60.380 60.380 60.571 -0.191 RESID 23 (Y): CB 37.750 37.750 38.292 -0.542 RESID 23 (Y): H 7.910 7.910 7.614 0.296 RESID 24 (A): N 121.420 121.420 121.733 -0.313 RESID 24 (A): HA 4.140 4.140 3.774 0.366 RESID 24 (A): CA 54.260 54.260 54.984 -0.725 RESID 24 (A): H 8.410 8.410 8.778 -0.368 RESID 25 (A): N 120.220 120.220 121.163 -0.943 RESID 25 (A): CA 54.370 54.370 55.141 -0.771 RESID 25 (A): H 8.090 8.090 8.515 -0.425 RESID 26 (C): N 116.760 116.760 117.757 -0.997 RESID 26 (C): CA 61.180 61.180 61.553 -0.373 RESID 26 (C): CB 26.390 26.390 26.936 -0.546 RESID 26 (C): H 7.950 7.950 8.203 -0.253 RESID 27 (Q): N 118.690 118.690 121.409 -2.719 RESID 27 (Q): CA 55.970 55.970 59.730 -3.760 RESID 27 (Q): H 8.060 8.060 8.035 0.025 RESID 28 (S): N 115.490 115.490 115.008 0.482 RESID 28 (S): HA 3.990 3.990 4.025 -0.035 RESID 28 (S): CA 61.110 61.110 61.694 -0.584 RESID 28 (S): H 7.980 7.980 8.157 -0.177 RESID 29 (H): N 120.880 120.880 121.057 -0.177 RESID 29 (H): CA 58.190 58.190 59.614 -1.424 RESID 29 (H): CB 27.460 27.460 30.069 -2.609 RESID 29 (H): H 8.180 8.180 8.299 -0.119 RESID 30 (A): N 122.920 122.920 122.839 0.081 RESID 30 (A): CA 54.560 54.560 55.406 -0.845 RESID 30 (A): CB 17.490 17.490 18.252 -0.762 RESID 30 (A): H 8.040 8.040 8.127 -0.087 RESID 31 (F): N 119.340 119.340 119.492 -0.152 RESID 31 (F): CA 60.370 60.370 62.364 -1.994 RESID 31 (F): CB 38.520 38.520 39.278 -0.758 RESID 31 (F): H 8.230 8.230 8.333 -0.103 RESID 32 (M): N 118.110 118.110 118.670 -0.560 RESID 32 (M): HA 4.050 4.050 4.098 -0.048 RESID 32 (M): CA 58.280 58.280 58.827 -0.547 RESID 32 (M): CB 31.090 31.090 32.139 -1.049 RESID 32 (M): H 8.120 8.120 8.415 -0.295 RESID 33 (K): N 119.040 119.040 119.201 -0.161 RESID 33 (K): HA 3.930 3.930 4.024 -0.094 RESID 33 (K): CA 59.040 59.040 59.705 -0.665 RESID 33 (K): CB 30.990 30.990 32.376 -1.386 RESID 33 (K): H 7.970 7.970 8.680 -0.710 RESID 34 (G): N 108.840 108.840 108.213 0.627 RESID 34 (G): CA 46.610 46.610 47.213 -0.603 RESID 34 (G): H 8.030 8.030 8.316 -0.286 RESID 35 (V): N 122.910 122.910 121.978 0.932 RESID 35 (V): HA 4.220 4.220 3.701 0.519 RESID 35 (V): CA 66.310 66.310 64.999 1.311 RESID 35 (V): CB 30.560 30.560 31.690 -1.130 RESID 35 (V): H 8.090 8.090 7.971 0.119 RESID 36 (F): N 120.020 120.020 119.979 0.041 RESID 36 (F): CA 61.350 61.350 62.941 -1.591 RESID 36 (F): CB 38.090 38.090 38.976 -0.886 RESID 36 (F): H 8.350 8.350 8.408 -0.058 RESID 37 (T): N 116.980 116.980 115.024 1.956 RESID 37 (T): HA 4.050 4.050 4.033 0.017 RESID 37 (T): CA 66.000 66.000 67.038 -1.038 RESID 37 (T): CB 68.270 68.270 68.782 -0.512 RESID 37 (T): H 8.520 8.520 8.563 -0.043 RESID 38 (F): N 123.090 123.090 118.988 4.102 RESID 38 (F): HA 4.360 4.360 4.269 0.091 RESID 38 (F): CA 61.140 61.140 60.970 0.170 RESID 38 (F): CB 41.200 41.200 39.577 1.623 RESID 38 (F): H 8.010 8.010 7.991 0.019 RESID 39 (V): N 117.280 117.280 117.591 -0.311 RESID 39 (V): HA 4.210 4.210 3.767 0.443 RESID 39 (V): CA 66.000 66.000 65.006 0.994 RESID 39 (V): CB 30.860 30.860 31.031 -0.171 RESID 39 (V): H 8.530 8.530 8.137 0.393 RESID 40 (T): N 109.470 109.470 115.170 -5.700 RESID 40 (T): HA 4.060 4.060 4.260 -0.200 RESID 40 (T): CA 63.390 63.390 64.990 -1.599 RESID 40 (T): CB 68.650 68.650 68.255 0.395 RESID 40 (T): H 7.700 7.700 8.032 -0.332 RESID 41 (G): N 110.770 110.770 109.156 1.614 RESID 41 (G): CA 45.580 45.580 45.858 -0.278 RESID 41 (G): H 7.700 7.700 7.322 0.378 RESID 42 (T): N 114.520 114.520 117.756 -3.236 RESID 42 (T): CA 63.300 63.300 61.861 1.440 RESID 42 (T): CB 69.490 69.490 67.531 1.959 RESID 42 (T): H 7.720 7.720 7.400 0.320 RESID 43 (G): N 109.540 109.540 109.857 -0.317 RESID 43 (G): CA 46.250 46.250 46.301 -0.051 RESID 43 (G): H 8.110 8.110 7.624 0.486 RESID 44 (M): N 120.240 120.240 121.365 -1.125 RESID 44 (M): HA 4.100 4.100 3.947 0.153 RESID 44 (M): CA 57.700 57.700 59.230 -1.530 RESID 44 (M): CB 32.030 32.030 32.443 -0.413 RESID 44 (M): H 7.730 7.730 8.035 -0.305 RESID 45 (A): N 121.560 121.560 120.956 0.604 RESID 45 (A): CA 54.440 54.440 55.062 -0.622 RESID 45 (A): CB 17.400 17.400 17.800 -0.400 RESID 45 (A): H 7.950 7.950 7.839 0.111 RESID 46 (F): N 118.260 118.260 118.660 -0.400 RESID 46 (F): HA 3.930 3.930 4.364 -0.434 RESID 46 (F): CA 59.820 59.820 60.536 -0.716 RESID 46 (F): CB 38.260 38.260 38.463 -0.203 RESID 46 (F): H 7.860 7.860 8.294 -0.434 RESID 47 (G): N 107.300 107.300 108.982 -1.682 RESID 47 (G): CA 46.560 46.560 47.312 -0.752 RESID 47 (G): H 8.200 8.200 8.698 -0.498 RESID 48 (L): N 121.920 121.920 122.935 -1.015 RESID 48 (L): HA 4.040 4.040 3.812 0.229 RESID 48 (L): CA 57.580 57.580 58.556 -0.976 RESID 48 (L): CB 40.790 40.790 41.831 -1.041 RESID 48 (L): H 8.180 8.180 8.196 -0.016 RESID 49 (Q): N 118.270 118.270 118.605 -0.335 RESID 49 (Q): HA 3.830 3.830 3.852 -0.022 RESID 49 (Q): CA 58.880 58.880 59.142 -0.262 RESID 49 (Q): CB 27.240 27.240 28.681 -1.441 RESID 49 (Q): H 8.080 8.080 8.032 0.048 RESID 50 (M): N 117.630 117.630 119.369 -1.739 RESID 50 (M): HA 4.010 4.010 4.178 -0.168 RESID 50 (M): CA 57.730 57.730 58.070 -0.340 RESID 50 (M): CB 27.160 27.160 32.377 -5.217 RESID 50 (M): H 7.880 7.880 8.412 -0.531 RESID 51 (F): N 119.550 119.550 118.329 1.221 RESID 51 (F): CA 60.850 60.850 62.232 -1.382 RESID 51 (F): CB 38.720 38.720 38.688 0.032 RESID 51 (F): H 7.890 7.890 8.151 -0.261 RESID 52 (I): N 117.950 117.950 116.514 1.436 RESID 52 (I): HA 4.050 4.050 3.793 0.257 RESID 52 (I): CA 63.560 63.560 64.157 -0.598 RESID 52 (I): CB 36.810 36.810 38.074 -1.264 RESID 52 (I): H 8.110 8.110 7.956 0.154 RESID 53 (Q): N 117.360 117.360 119.274 -1.914 RESID 53 (Q): CA 57.200 57.200 58.695 -1.495 RESID 53 (Q): CB 27.870 27.870 28.436 -0.566 RESID 53 (Q): H 7.930 7.930 8.153 -0.223 RESID 54 (R): N 116.840 116.840 118.695 -1.855 RESID 54 (R): HA 3.950 3.950 4.228 -0.278 RESID 54 (R): CA 56.480 56.480 57.737 -1.258 RESID 54 (R): CB 28.970 28.970 29.910 -0.940 RESID 54 (R): H 7.540 7.540 7.792 -0.252 RESID 55 (K): N 117.900 117.900 117.257 0.643 RESID 55 (K): HA 4.080 4.080 4.268 -0.188 RESID 55 (K): CA 55.030 55.030 57.371 -2.341 RESID 55 (K): CB 32.010 32.010 32.752 -0.742 RESID 55 (K): H 7.660 7.660 7.356 0.304 RESID 56 (F): N 121.060 121.060 121.507 -0.447 RESID 56 (F): CA 55.190 55.190 54.819 0.371 RESID 56 (F): CB 38.970 38.970 39.915 -0.945 RESID 56 (F): H 8.080 8.080 7.878 0.202 RESID 57 (P): CA 62.390 62.390 63.260 -0.870 RESID 57 (P): CB 30.580 30.580 30.116 0.463 RESID 58 (Y): N 120.240 120.240 124.798 -4.558 RESID 58 (Y): CA 55.770 55.770 55.283 0.486 RESID 58 (Y): CB 40.220 40.220 41.211 -0.990 RESID 58 (Y): H 7.700 7.700 7.946 -0.246 RESID 59 (P): CA 62.130 62.130 63.758 -1.628 RESID 59 (P): CB 33.340 33.340 32.085 1.255 RESID 60 (L): N 122.210 122.210 121.589 0.621 RESID 60 (L): CA 54.250 54.250 54.527 -0.277 RESID 60 (L): CB 41.470 41.470 42.722 -1.252 RESID 60 (L): H 7.880 7.880 7.866 0.014 RESID 61 (Q): N 122.470 122.470 121.375 1.095 RESID 61 (Q): CA 54.170 54.170 55.344 -1.174 RESID 61 (Q): H 7.970 7.970 8.289 -0.319 RESID 62 (W): N 124.590 124.590 122.998 1.592 RESID 62 (W): CA 59.830 59.830 59.431 0.399 RESID 62 (W): CB 28.800 28.800 29.142 -0.342 RESID 62 (W): H 8.240 8.240 8.764 -0.524 RESID 63 (S): N 113.320 113.320 115.631 -2.311 RESID 63 (S): CA 61.100 61.100 60.006 1.094 RESID 63 (S): H 8.410 8.410 7.379 1.031 RESID 64 (L): N 123.230 123.230 121.842 1.388 RESID 64 (L): CA 56.880 56.880 57.180 -0.300 RESID 64 (L): CB 40.830 40.830 40.978 -0.148 RESID 64 (L): H 7.230 7.230 7.964 -0.734 RESID 65 (L): N 119.400 119.400 121.110 -1.710 RESID 65 (L): HA 3.890 3.890 4.107 -0.217 RESID 65 (L): CA 57.580 57.580 58.572 -0.992 RESID 65 (L): CB 40.710 40.710 42.144 -1.434 RESID 65 (L): H 7.510 7.510 8.395 -0.885 RESID 66 (V): N 116.950 116.950 118.569 -1.619 RESID 66 (V): HA 3.960 3.960 3.796 0.164 RESID 66 (V): CA 66.260 66.260 65.571 0.689 RESID 66 (V): CB 30.570 30.570 31.853 -1.283 RESID 66 (V): H 7.950 7.950 8.573 -0.623 RESID 67 (A): N 120.650 120.650 122.443 -1.793 RESID 67 (A): HA 4.000 4.000 4.096 -0.096 RESID 67 (A): CA 54.780 54.780 55.309 -0.529 RESID 67 (A): CB 17.440 17.440 18.254 -0.814 RESID 67 (A): H 7.450 7.450 8.209 -0.759 RESID 68 (V): N 118.440 118.440 119.038 -0.598 RESID 68 (V): HA 3.750 3.750 3.721 0.029 RESID 68 (V): CA 65.250 65.250 65.805 -0.555 RESID 68 (V): CB 30.850 30.850 31.724 -0.874 RESID 68 (V): H 7.960 7.960 7.773 0.187 RESID 69 (V): N 120.800 120.800 120.793 0.007 RESID 69 (V): HA 4.220 4.220 3.641 0.579 RESID 69 (V): CA 66.020 66.020 67.796 -1.776 RESID 69 (V): CB 30.850 30.850 31.375 -0.525 RESID 69 (V): H 8.080 8.080 8.565 -0.485 RESID 70 (A): N 121.740 121.740 120.726 1.014 RESID 70 (A): HA 3.920 3.920 4.215 -0.295 RESID 70 (A): CA 54.920 54.920 55.310 -0.390 RESID 70 (A): CB 17.620 17.620 17.868 -0.248 RESID 70 (A): H 8.660 8.660 8.543 0.117 RESID 71 (G): N 103.450 103.450 107.718 -4.268 RESID 71 (G): CA 46.300 46.300 47.084 -0.784 RESID 71 (G): H 8.010 8.010 7.987 0.023 RESID 72 (S): N 118.160 118.160 118.303 -0.143 RESID 72 (S): CA 61.260 61.260 62.281 -1.021 RESID 72 (S): CB 62.870 62.870 63.336 -0.466 RESID 72 (S): H 7.870 7.870 8.288 -0.418 RESID 73 (V): N 121.340 121.340 122.409 -1.069 RESID 73 (V): CA 65.750 65.750 66.516 -0.766 RESID 73 (V): CB 30.740 30.740 31.450 -0.709 RESID 73 (V): H 8.050 8.050 8.441 -0.391 RESID 74 (V): N 118.680 118.680 118.902 -0.222 RESID 74 (V): CA 65.770 65.770 67.142 -1.372 RESID 74 (V): CB 30.740 30.740 31.648 -0.908 RESID 74 (V): H 7.880 7.880 8.762 -0.882 RESID 75 (S): N 114.750 114.750 116.643 -1.893 RESID 75 (S): HA 4.100 4.100 4.176 -0.076 RESID 75 (S): CA 60.870 60.870 61.568 -0.698 RESID 75 (S): CB 62.340 62.340 63.029 -0.689 RESID 75 (S): H 7.870 7.870 8.121 -0.251 RESID 76 (Y): N 121.110 121.110 122.643 -1.533 RESID 76 (Y): CA 60.050 60.050 60.768 -0.718 RESID 76 (Y): CB 37.980 37.980 38.608 -0.628 RESID 76 (Y): H 7.860 7.860 8.764 -0.904 RESID 77 (G): N 107.300 107.300 106.975 0.325 RESID 77 (G): CA 46.560 46.560 47.453 -0.893 RESID 77 (G): H 8.200 8.200 8.878 -0.678 RESID 78 (V): N 119.470 119.470 121.618 -2.148 RESID 78 (V): HA 4.170 4.170 3.889 0.281 RESID 78 (V): CA 64.650 64.650 64.915 -0.264 RESID 78 (V): H 8.140 8.140 8.751 -0.611 RESID 79 (T): N 112.100 112.100 116.968 -4.868 RESID 79 (T): CA 63.460 63.460 66.514 -3.054 RESID 79 (T): CB 68.650 68.650 68.384 0.266 RESID 79 (T): H 7.640 7.640 7.955 -0.315 RESID 80 (R): N 120.770 120.770 122.118 -1.348 RESID 80 (R): HA 4.160 4.160 4.119 0.041 RESID 80 (R): CA 56.790 56.790 59.785 -2.995 RESID 80 (R): CB 29.430 29.430 30.451 -1.021 RESID 80 (R): H 7.680 7.680 8.291 -0.611 RESID 81 (V): N 118.370 118.370 119.177 -0.807 RESID 81 (V): HA 3.920 3.920 3.708 0.212 RESID 81 (V): CA 63.340 63.340 67.055 -3.715 RESID 81 (V): CB 31.260 31.260 31.758 -0.497 RESID 81 (V): H 7.730 7.730 8.404 -0.674 RESID 82 (E): N 120.620 120.620 119.011 1.609 RESID 82 (E): CA 56.320 56.320 59.149 -2.829 RESID 82 (E): CB 27.930 27.930 28.573 -0.643 RESID 82 (E): H 7.920 7.920 8.616 -0.696 RESID 83 (S): N 116.240 116.240 116.364 -0.124 RESID 83 (S): CA 59.250 59.250 61.377 -2.127 RESID 83 (S): CB 63.160 63.160 62.967 0.193 RESID 83 (S): H 7.960 7.960 7.905 0.055 RESID 84 (E): N 123.280 123.280 121.976 1.304 RESID 84 (E): HA 4.080 4.080 4.128 -0.048 RESID 84 (E): CA 57.860 57.860 59.647 -1.787 RESID 84 (E): CB 28.190 28.190 29.740 -1.550 RESID 84 (E): H 8.470 8.470 8.085 0.385 RESID 85 (K): N 118.650 118.650 119.292 -0.642 RESID 85 (K): HA 4.100 4.100 3.997 0.103 RESID 85 (K): CA 57.780 57.780 59.470 -1.690 RESID 85 (K): CB 31.380 31.380 32.146 -0.766 RESID 85 (K): H 7.940 7.940 8.221 -0.281 RESID 86 (C): N 117.070 117.070 118.352 -1.282 RESID 86 (C): CA 60.910 60.910 62.486 -1.576 RESID 86 (C): CB 26.740 26.740 27.635 -0.895 RESID 86 (C): H 7.840 7.840 8.233 -0.393 RESID 87 (N): N 119.370 119.370 119.067 0.303 RESID 87 (N): HA 4.130 4.130 4.627 -0.497 RESID 87 (N): CA 55.750 55.750 56.663 -0.913 RESID 87 (N): CB 38.050 38.050 38.214 -0.164 RESID 87 (N): H 8.110 8.110 8.152 -0.042 RESID 88 (N): N 117.570 117.570 119.129 -1.559 RESID 88 (N): HA 4.280 4.280 4.679 -0.399 RESID 88 (N): CA 55.190 55.190 55.944 -0.754 RESID 88 (N): CB 37.400 37.400 38.239 -0.839 RESID 88 (N): H 8.280 8.280 8.338 -0.058 RESID 89 (L): N 121.940 121.940 122.443 -0.503 RESID 89 (L): HA 4.070 4.070 3.979 0.091 RESID 89 (L): CA 57.580 57.580 58.931 -1.351 RESID 89 (L): CB 40.490 40.490 41.237 -0.747 RESID 89 (L): H 7.790 7.790 8.434 -0.644 RESID 90 (W): N 119.220 119.220 120.081 -0.861 RESID 90 (W): CA 59.120 59.120 60.928 -1.808 RESID 90 (W): CB 28.800 28.800 28.916 -0.116 RESID 90 (W): H 7.850 7.850 8.734 -0.884 RESID 91 (L): N 117.870 117.870 120.677 -2.807 RESID 91 (L): CA 57.300 57.300 59.063 -1.763 RESID 91 (L): CB 40.610 40.610 41.869 -1.259 RESID 91 (L): H 7.920 7.920 8.253 -0.333 RESID 92 (F): N 121.280 121.280 117.493 3.787 RESID 92 (F): CA 60.390 60.390 61.768 -1.378 RESID 92 (F): CB 37.980 37.980 39.002 -1.022 RESID 92 (F): H 7.860 7.860 8.547 -0.687 RESID 93 (L): N 119.860 119.860 121.030 -1.170 RESID 93 (L): CA 56.860 56.860 58.070 -1.210 RESID 93 (L): CB 40.550 40.550 42.196 -1.646 RESID 93 (L): H 7.980 7.980 8.610 -0.630 RESID 94 (E): N 114.660 114.660 116.340 -1.680 RESID 94 (E): HA 3.810 3.810 4.239 -0.429 RESID 94 (E): CA 57.210 57.210 59.085 -1.875 RESID 94 (E): CB 28.470 28.470 30.061 -1.591 RESID 94 (E): H 7.890 7.890 8.244 -0.354 RESID 95 (T): N 108.260 108.260 109.570 -1.310 RESID 95 (T): CA 62.150 62.150 62.044 0.106 RESID 95 (T): CB 70.810 70.810 70.486 0.324 RESID 95 (T): H 7.690 7.690 7.661 0.029 RESID 96 (G): N 112.220 112.220 111.108 1.112 RESID 96 (G): CA 45.410 45.410 45.207 0.203 RESID 96 (G): H 8.240 8.240 8.178 0.062 RESID 97 (Q): N 117.950 117.950 119.423 -1.473 RESID 97 (Q): HA 4.200 4.200 4.300 -0.100 RESID 97 (Q): CA 54.430 54.430 56.120 -1.690 RESID 97 (Q): CB 29.910 29.910 29.892 0.018 RESID 97 (Q): H 7.640 7.640 7.874 -0.234 RESID 98 (L): N 123.810 123.810 125.972 -2.162 RESID 98 (L): HA 4.360 4.360 4.451 -0.091 RESID 98 (L): CA 52.650 52.650 54.048 -1.398 RESID 98 (L): CB 40.460 40.460 41.974 -1.514 RESID 98 (L): H 8.270 8.270 8.496 -0.226 RESID 99 (P): CA 63.180 63.180 61.964 1.216 RESID 99 (P): CB 30.840 30.840 32.311 -1.471 RESID 100 (K): N 120.630 120.630 120.937 -0.307 RESID 100 (K): CA 55.730 55.730 57.232 -1.502 RESID 100 (K): CB 32.280 32.280 32.532 -0.252 RESID 100 (K): H 8.090 8.090 8.107 -0.017 RESID 101 (D): N 120.920 120.920 120.288 0.632 RESID 101 (D): HA 4.190 4.190 4.276 -0.086 RESID 101 (D): CA 54.000 54.000 54.752 -0.752 RESID 101 (D): CB 40.330 40.330 41.175 -0.845 RESID 101 (D): H 8.190 8.190 8.276 -0.086 RESID 102 (R): N 122.210 122.210 119.442 2.768 RESID 102 (R): CA 55.590 55.590 55.343 0.247 RESID 102 (R): CB 29.630 29.630 32.223 -2.593 RESID 102 (R): H 8.130 8.130 8.430 -0.300 RESID 103 (S): N 117.230 117.230 115.120 2.110 RESID 103 (S): HA 4.280 4.280 4.280 0.000 RESID 103 (S): CA 58.470 58.470 59.133 -0.663 RESID 103 (S): CB 63.080 63.080 63.546 -0.466 RESID 103 (S): H 8.290 8.290 8.506 -0.216 RESID 104 (T): N 115.430 115.430 115.410 0.020 RESID 104 (T): CA 61.570 61.570 63.273 -1.703 RESID 104 (T): CB 69.030 69.030 69.124 -0.094 RESID 104 (T): H 8.020 8.020 8.121 -0.101 RESID 105 (D): N 122.780 122.780 124.747 -1.967 RESID 105 (D): CA 54.210 54.210 54.021 0.189 RESID 105 (D): CB 40.380 40.380 41.810 -1.430 RESID 105 (D): H 8.120 8.120 8.264 -0.144 RESID 106 (Q): N 120.960 120.960 122.763 -1.803 RESID 106 (Q): CA 55.420 55.420 55.831 -0.411 RESID 106 (Q): CB 28.310 28.310 29.727 -1.417 RESID 106 (Q): H 8.140 8.140 8.537 -0.397 RESID 107 (R): N 123.010 123.010 120.946 2.064 RESID 107 (R): HA 4.210 4.210 4.499 -0.289 RESID 107 (R): CA 55.560 55.560 55.944 -0.384 RESID 107 (R): CB 29.920 29.920 32.233 -2.313 RESID 107 (R): H 8.180 8.180 8.455 -0.275 N HA C CA CB H RESID 3 (N): 0.704 -0.709 ----- -1.010 -0.905 -0.464 RESID 4 (L): 1.567 -0.282 ----- 0.213 -0.345 0.089 RESID 5 (G): -2.002 ----- ----- -0.476 ----- 0.449 RESID 6 (L): -2.092 -0.217 ----- -1.480 -0.472 -0.449 RESID 7 (S): 0.720 -0.043 ----- -0.943 -0.365 -0.135 RESID 8 (R): -1.594 0.046 ----- -1.915 -0.770 -0.362 RESID 9 (V): -0.439 0.536 ----- -2.093 -0.941 -0.521 RESID 10 (D): -0.152 ----- ----- -2.824 -3.059 0.035 RESID 11 (D): 0.518 ----- ----- -2.599 -3.053 -0.138 RESID 12 (A): -2.135 ----- ----- -0.904 6.241 0.018 RESID 13 (V): -1.634 0.451 ----- -0.217 0.475 -0.347 RESID 14 (A): -0.590 -0.327 ----- -1.191 -0.598 0.068 RESID 15 (A): -1.250 ----- ----- -1.314 -0.618 -0.570 RESID 16 (K): -1.156 -0.167 ----- -1.955 -1.169 -0.339 RESID 17 (H): -1.795 -0.900 ----- -0.391 -3.287 -0.307 RESID 18 (P): ----- ----- ----- 0.419 -1.943 ----- RESID 19 (G): -0.189 ----- ----- -0.635 ----- 0.410 RESID 20 (L): -0.928 -0.347 ----- 0.211 ----- -0.342 RESID 21 (G): -0.014 ----- ----- -0.680 ----- -0.147 RESID 22 (E): 0.244 -0.095 ----- -1.011 -1.520 -0.235 RESID 23 (Y): -0.324 ----- ----- -0.191 -0.542 0.296 RESID 24 (A): -0.313 0.366 ----- -0.725 ----- -0.368 RESID 25 (A): -0.943 ----- ----- -0.771 ----- -0.425 RESID 26 (C): -0.997 ----- ----- -0.373 -0.546 -0.253 RESID 27 (Q): -2.719 ----- ----- -3.760 ----- 0.025 RESID 28 (S): 0.482 -0.035 ----- -0.584 ----- -0.177 RESID 29 (H): -0.177 ----- ----- -1.424 -2.609 -0.119 RESID 30 (A): 0.081 ----- ----- -0.845 -0.762 -0.087 RESID 31 (F): -0.152 ----- ----- -1.994 -0.758 -0.103 RESID 32 (M): -0.560 -0.048 ----- -0.547 -1.049 -0.295 RESID 33 (K): -0.161 -0.094 ----- -0.665 -1.386 -0.710 RESID 34 (G): 0.627 ----- ----- -0.603 ----- -0.286 RESID 35 (V): 0.932 0.519 ----- 1.311 -1.130 0.119 RESID 36 (F): 0.041 ----- ----- -1.591 -0.886 -0.058 RESID 37 (T): 1.956 0.017 ----- -1.038 -0.512 -0.043 RESID 38 (F): 4.102 0.091 ----- 0.170 1.623 0.019 RESID 39 (V): -0.311 0.443 ----- 0.994 -0.171 0.393 RESID 40 (T): -5.700 -0.200 ----- -1.599 0.395 -0.332 RESID 41 (G): 1.614 ----- ----- -0.278 ----- 0.378 RESID 42 (T): -3.236 ----- ----- 1.440 1.959 0.320 RESID 43 (G): -0.317 ----- ----- -0.051 ----- 0.486 RESID 44 (M): -1.125 0.153 ----- -1.530 -0.413 -0.305 RESID 45 (A): 0.604 ----- ----- -0.622 -0.400 0.111 RESID 46 (F): -0.400 -0.434 ----- -0.716 -0.203 -0.434 RESID 47 (G): -1.682 ----- ----- -0.752 ----- -0.498 RESID 48 (L): -1.015 0.229 ----- -0.976 -1.041 -0.016 RESID 49 (Q): -0.335 -0.022 ----- -0.262 -1.441 0.048 RESID 50 (M): -1.739 -0.168 ----- -0.340 -5.217 -0.531 RESID 51 (F): 1.221 ----- ----- -1.382 0.032 -0.261 RESID 52 (I): 1.436 0.257 ----- -0.598 -1.264 0.154 RESID 53 (Q): -1.914 ----- ----- -1.495 -0.566 -0.223 RESID 54 (R): -1.855 -0.278 ----- -1.258 -0.940 -0.252 RESID 55 (K): 0.643 -0.188 ----- -2.341 -0.742 0.304 RESID 56 (F): -0.447 ----- ----- 0.371 -0.945 0.202 RESID 57 (P): ----- ----- ----- -0.870 0.463 ----- RESID 58 (Y): -4.558 ----- ----- 0.486 -0.990 -0.246 RESID 59 (P): ----- ----- ----- -1.628 1.255 ----- RESID 60 (L): 0.621 ----- ----- -0.277 -1.252 0.014 RESID 61 (Q): 1.095 ----- ----- -1.174 ----- -0.319 RESID 62 (W): 1.592 ----- ----- 0.399 -0.342 -0.524 RESID 63 (S): -2.311 ----- ----- 1.094 ----- 1.031 RESID 64 (L): 1.388 ----- ----- -0.300 -0.148 -0.734 RESID 65 (L): -1.710 -0.217 ----- -0.992 -1.434 -0.885 RESID 66 (V): -1.619 0.164 ----- 0.689 -1.283 -0.623 RESID 67 (A): -1.793 -0.096 ----- -0.529 -0.814 -0.759 RESID 68 (V): -0.598 0.029 ----- -0.555 -0.874 0.187 RESID 69 (V): 0.007 0.579 ----- -1.776 -0.525 -0.485 RESID 70 (A): 1.014 -0.295 ----- -0.390 -0.248 0.117 RESID 71 (G): -4.268 ----- ----- -0.784 ----- 0.023 RESID 72 (S): -0.143 ----- ----- -1.021 -0.466 -0.418 RESID 73 (V): -1.069 ----- ----- -0.766 -0.709 -0.391 RESID 74 (V): -0.222 ----- ----- -1.372 -0.908 -0.882 RESID 75 (S): -1.893 -0.076 ----- -0.698 -0.689 -0.251 RESID 76 (Y): -1.533 ----- ----- -0.718 -0.628 -0.904 RESID 77 (G): 0.325 ----- ----- -0.893 ----- -0.678 RESID 78 (V): -2.148 0.281 ----- -0.264 ----- -0.611 RESID 79 (T): -4.868 ----- ----- -3.054 0.266 -0.315 RESID 80 (R): -1.348 0.041 ----- -2.995 -1.021 -0.611 RESID 81 (V): -0.807 0.212 ----- -3.715 -0.497 -0.674 RESID 82 (E): 1.609 ----- ----- -2.829 -0.643 -0.696 RESID 83 (S): -0.124 ----- ----- -2.127 0.193 0.055 RESID 84 (E): 1.304 -0.048 ----- -1.787 -1.550 0.385 RESID 85 (K): -0.642 0.103 ----- -1.690 -0.766 -0.281 RESID 86 (C): -1.282 ----- ----- -1.576 -0.895 -0.393 RESID 87 (N): 0.303 -0.497 ----- -0.913 -0.164 -0.042 RESID 88 (N): -1.559 -0.399 ----- -0.754 -0.839 -0.058 RESID 89 (L): -0.503 0.091 ----- -1.351 -0.747 -0.644 RESID 90 (W): -0.861 ----- ----- -1.808 -0.116 -0.884 RESID 91 (L): -2.807 ----- ----- -1.763 -1.259 -0.333 RESID 92 (F): 3.787 ----- ----- -1.378 -1.022 -0.687 RESID 93 (L): -1.170 ----- ----- -1.210 -1.646 -0.630 RESID 94 (E): -1.680 -0.429 ----- -1.875 -1.591 -0.354 RESID 95 (T): -1.310 ----- ----- 0.106 0.324 0.029 RESID 96 (G): 1.112 ----- ----- 0.203 ----- 0.062 RESID 97 (Q): -1.473 -0.100 ----- -1.690 0.018 -0.234 RESID 98 (L): -2.162 -0.091 ----- -1.398 -1.514 -0.226 RESID 99 (P): ----- ----- ----- 1.216 -1.471 ----- RESID 100 (K): -0.307 ----- ----- -1.502 -0.252 -0.017 RESID 101 (D): 0.632 -0.086 ----- -0.752 -0.845 -0.086 RESID 102 (R): 2.768 ----- ----- 0.247 -2.593 -0.300 RESID 103 (S): 2.110 0.000 ----- -0.663 -0.466 -0.216 RESID 104 (T): 0.020 ----- ----- -1.703 -0.094 -0.101 RESID 105 (D): -1.967 ----- ----- 0.189 -1.430 -0.144 RESID 106 (Q): -1.803 ----- ----- -0.411 -1.417 -0.397 RESID 107 (R): 2.064 -0.289 ----- -0.384 -2.313 -0.275 DATA CS_STAT_INFO N RMS: 1.706 ppm Count: 102 Average Difference: 0.517 +/- 1.634 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 70 Average Difference: 0.029 +/- 0.276 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: 1.336 ppm Count: 106 Average Difference: 0.904 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 88 Average Difference: 0.761 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 102 Average Difference: 0.215 +/- 0.347 ppm