For BMRB entry 19694: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.279 -2.709 RESID 2 (T): HA 4.240 4.240 4.199 0.041 RESID 2 (T): CA 62.130 62.130 64.088 -1.958 RESID 2 (T): CB 69.250 69.250 69.175 0.075 RESID 2 (T): H 8.090 8.090 8.255 -0.165 RESID 3 (E): N 122.880 122.880 119.638 3.242 RESID 3 (E): HA 4.280 4.280 4.504 -0.224 RESID 3 (E): CA 56.860 56.860 55.417 1.443 RESID 3 (E): CB 30.570 30.570 30.506 0.064 RESID 3 (E): H 8.280 8.280 7.978 0.302 RESID 4 (R): N 121.330 121.330 119.640 1.690 RESID 4 (R): HA 4.300 4.300 4.591 -0.291 RESID 4 (R): CA 55.870 55.870 55.243 0.627 RESID 4 (R): CB 31.640 31.640 30.849 0.791 RESID 4 (R): H 8.280 8.280 8.594 -0.314 RESID 5 (F): N 125.490 125.490 124.984 0.506 RESID 5 (F): HA 4.610 4.610 4.612 -0.002 RESID 5 (F): CA 56.380 56.380 56.715 -0.334 RESID 5 (F): CB 39.560 39.560 40.019 -0.459 RESID 5 (F): H 8.290 8.290 8.716 -0.426 RESID 6 (D): N 123.260 123.260 121.272 1.988 RESID 6 (D): HA 5.045 5.045 4.770 0.275 RESID 6 (D): CA 52.180 52.180 53.195 -1.015 RESID 6 (D): CB 44.210 44.210 44.320 -0.110 RESID 6 (D): H 7.940 7.940 7.608 0.332 RESID 7 (C): N 121.440 121.440 123.039 -1.599 RESID 7 (C): HA 3.960 3.960 4.451 -0.491 RESID 7 (C): CA 59.820 59.820 59.738 0.082 RESID 7 (C): CB 30.950 30.950 26.132 4.818 RESID 7 (C): H 8.700 8.700 8.550 0.150 RESID 8 (H): N 129.390 129.390 129.379 0.011 RESID 8 (H): HA 4.200 4.200 4.206 -0.006 RESID 8 (H): CA 58.240 58.240 59.621 -1.381 RESID 8 (H): CB 29.480 29.480 30.154 -0.674 RESID 8 (H): H 9.160 9.160 9.592 -0.432 RESID 9 (H): N 118.740 118.740 116.913 1.827 RESID 9 (H): HA 4.880 4.880 4.487 0.393 RESID 9 (H): CA 58.680 58.680 57.202 1.478 RESID 9 (H): CB 31.040 31.040 30.008 1.032 RESID 9 (H): H 9.270 9.270 7.988 1.282 RESID 10 (C): N 118.600 118.600 116.977 1.623 RESID 10 (C): HA 4.600 4.600 4.506 0.094 RESID 10 (C): CA 59.600 59.600 58.995 0.605 RESID 10 (C): CB 32.330 32.330 28.052 4.278 RESID 10 (C): H 8.550 8.550 7.821 0.729 RESID 11 (N): N 116.220 116.220 118.452 -2.232 RESID 11 (N): HA 4.410 4.410 4.353 0.057 RESID 11 (N): CA 55.640 55.640 54.539 1.101 RESID 11 (N): CB 38.200 38.200 37.833 0.367 RESID 11 (N): H 7.690 7.690 8.641 -0.951 RESID 12 (E): N 120.330 120.330 117.641 2.689 RESID 12 (E): HA 4.220 4.220 4.517 -0.297 RESID 12 (E): CA 56.700 56.700 55.151 1.549 RESID 12 (E): CB 30.910 30.910 30.695 0.215 RESID 12 (E): H 8.210 8.210 7.648 0.562 RESID 13 (S): N 116.190 116.190 120.253 -4.063 RESID 13 (S): HA 4.060 4.060 4.319 -0.259 RESID 13 (S): CA 59.350 59.350 58.398 0.952 RESID 13 (S): CB 63.820 63.820 63.596 0.224 RESID 13 (S): H 8.520 8.520 8.692 -0.172 RESID 14 (L): N 126.060 126.060 126.448 -0.388 RESID 14 (L): HA 4.310 4.310 4.351 -0.041 RESID 14 (L): CA 54.100 54.100 55.911 -1.811 RESID 14 (L): CB 42.200 42.200 41.658 0.542 RESID 14 (L): H 8.910 8.910 7.792 1.118 RESID 15 (F): N 120.660 120.660 121.379 -0.719 RESID 15 (F): HA 4.480 4.480 4.583 -0.103 RESID 15 (F): CA 60.400 60.400 56.216 4.184 RESID 15 (F): CB 38.130 38.130 37.555 0.575 RESID 15 (F): H 7.820 7.820 8.619 -0.799 RESID 16 (G): N 114.730 114.730 110.681 4.049 RESID 16 (G): CA 45.900 45.900 45.858 0.042 RESID 16 (G): H 8.860 8.860 8.534 0.326 RESID 17 (K): N 119.580 119.580 119.760 -0.180 RESID 17 (K): HA 4.480 4.480 4.467 0.013 RESID 17 (K): CA 54.460 54.460 54.609 -0.150 RESID 17 (K): CB 35.800 35.800 33.961 1.839 RESID 17 (K): H 8.030 8.030 7.254 0.776 RESID 18 (K): N 120.330 120.330 121.978 -1.648 RESID 18 (K): HA 4.280 4.280 4.329 -0.049 RESID 18 (K): CA 56.800 56.800 57.661 -0.861 RESID 18 (K): CB 33.010 33.010 32.863 0.147 RESID 18 (K): H 8.190 8.190 8.511 -0.321 RESID 19 (Y): N 117.500 117.500 114.245 3.255 RESID 19 (Y): HA 5.240 5.240 4.769 0.471 RESID 19 (Y): CA 55.340 55.340 56.416 -1.076 RESID 19 (Y): CB 42.850 42.850 40.390 2.460 RESID 19 (Y): H 7.610 7.610 7.816 -0.206 RESID 20 (I): N 121.430 121.430 121.978 -0.548 RESID 20 (I): HA 4.137 4.137 4.250 -0.113 RESID 20 (I): CA 60.010 60.010 60.116 -0.106 RESID 20 (I): CB 41.570 41.570 40.587 0.983 RESID 20 (I): H 9.350 9.350 8.229 1.121 RESID 21 (L): N 126.720 126.720 127.143 -0.423 RESID 21 (L): HA 5.090 5.090 4.532 0.558 RESID 21 (L): CA 54.020 54.020 54.278 -0.258 RESID 21 (L): CB 43.720 43.720 40.436 3.284 RESID 21 (L): H 8.530 8.530 8.531 -0.001 RESID 22 (R): N 123.930 123.930 125.157 -1.227 RESID 22 (R): HA 4.440 4.440 4.427 0.013 RESID 22 (R): CA 55.600 55.600 53.871 1.729 RESID 22 (R): CB 32.280 32.280 32.035 0.245 RESID 22 (R): H 9.080 9.080 9.012 0.068 RESID 23 (E): N 128.500 128.500 124.710 3.790 RESID 23 (E): HA 3.840 3.840 3.886 -0.046 RESID 23 (E): CA 58.030 58.030 57.420 0.610 RESID 23 (E): CB 27.200 27.200 27.706 -0.506 RESID 23 (E): H 9.610 9.610 8.962 0.648 RESID 24 (E): N 110.300 110.300 112.424 -2.124 RESID 24 (E): HA 3.780 3.780 3.901 -0.121 RESID 24 (E): CA 58.320 58.320 57.442 0.878 RESID 24 (E): CB 28.220 28.220 28.194 0.026 RESID 24 (E): H 8.660 8.660 8.569 0.091 RESID 25 (S): N 117.700 117.700 113.445 4.255 RESID 25 (S): HA 4.890 4.890 4.879 0.011 RESID 25 (S): CA 56.540 56.540 55.159 1.381 RESID 25 (S): CB 64.720 64.720 65.067 -0.347 RESID 25 (S): H 7.900 7.900 7.826 0.074 RESID 26 (P): HA 4.995 4.995 4.848 0.147 RESID 26 (P): CA 61.750 61.750 63.090 -1.340 RESID 26 (P): CB 32.660 32.660 31.863 0.797 RESID 27 (Y): N 118.100 118.100 123.686 -5.586 RESID 27 (Y): HA 5.910 5.910 4.975 0.935 RESID 27 (Y): CA 56.830 56.830 55.265 1.565 RESID 27 (Y): CB 42.810 42.810 42.677 0.133 RESID 27 (Y): H 9.040 9.040 8.945 0.095 RESID 28 (C): N 122.230 122.230 119.511 2.719 RESID 28 (C): HA 4.850 4.850 4.688 0.162 RESID 28 (C): CA 58.110 58.110 58.380 -0.270 RESID 28 (C): CB 30.530 30.530 29.193 1.337 RESID 28 (C): H 9.850 9.850 8.359 1.491 RESID 29 (V): N 118.200 118.200 122.746 -4.546 RESID 29 (V): HA 3.650 3.650 3.693 -0.043 RESID 29 (V): CA 67.400 67.400 66.647 0.753 RESID 29 (V): CB 31.860 31.860 31.053 0.807 RESID 29 (V): H 8.430 8.430 9.044 -0.614 RESID 30 (V): N 119.570 119.570 118.862 0.708 RESID 30 (V): HA 3.860 3.860 3.543 0.317 RESID 30 (V): CA 66.450 66.450 66.302 0.148 RESID 30 (V): CB 31.540 31.540 31.123 0.417 RESID 30 (V): H 7.700 7.700 8.244 -0.544 RESID 31 (C): N 125.890 125.890 119.183 6.707 RESID 31 (C): HA 3.830 3.830 3.907 -0.077 RESID 31 (C): CA 65.850 65.850 64.231 1.619 RESID 31 (C): CB 29.510 29.510 25.501 4.009 RESID 31 (C): H 9.050 9.050 7.638 1.412 RESID 32 (F): N 119.000 119.000 119.273 -0.273 RESID 32 (F): HA 3.780 3.780 3.709 0.071 RESID 32 (F): CA 62.610 62.610 61.871 0.739 RESID 32 (F): CB 39.920 39.920 39.055 0.865 RESID 32 (F): H 9.080 9.080 7.895 1.185 RESID 33 (E): N 117.470 117.470 118.334 -0.864 RESID 33 (E): HA 3.760 3.760 4.015 -0.255 RESID 33 (E): CA 59.210 59.210 59.418 -0.208 RESID 33 (E): CB 29.480 29.480 29.437 0.043 RESID 33 (E): H 8.510 8.510 8.067 0.443 RESID 34 (T): N 114.140 114.140 115.295 -1.155 RESID 34 (T): HA 3.730 3.730 3.909 -0.179 RESID 34 (T): CA 65.890 65.890 66.033 -0.143 RESID 34 (T): CB 69.210 69.210 68.773 0.437 RESID 34 (T): H 7.880 7.880 8.195 -0.315 RESID 35 (L): N 117.980 117.980 118.936 -0.956 RESID 35 (L): HA 3.650 3.650 3.973 -0.323 RESID 35 (L): CA 56.860 56.860 57.214 -0.354 RESID 35 (L): CB 41.870 41.870 41.829 0.041 RESID 35 (L): H 7.660 7.660 7.742 -0.082 RESID 36 (F): N 113.900 113.900 113.117 0.783 RESID 36 (F): HA 4.597 4.597 4.516 0.081 RESID 36 (F): CA 56.860 56.860 56.122 0.738 RESID 36 (F): CB 40.570 40.570 38.394 2.176 RESID 36 (F): H 7.730 7.730 6.697 1.033 RESID 37 (A): N 121.920 121.920 123.098 -1.178 RESID 37 (A): HA 4.070 4.070 4.101 -0.031 RESID 37 (A): CA 52.900 52.900 52.163 0.737 RESID 37 (A): CB 19.770 19.770 19.620 0.150 RESID 37 (A): H 7.090 7.090 7.920 -0.830 RESID 38 (N): N 119.230 119.230 120.230 -1.000 RESID 38 (N): HA 4.450 4.450 4.640 -0.190 RESID 38 (N): CA 52.850 52.850 52.547 0.303 RESID 38 (N): CB 38.950 38.950 40.415 -1.465 RESID 38 (N): H 8.790 8.790 8.265 0.525 RESID 39 (T): N 116.330 116.330 115.645 0.685 RESID 39 (T): HA 3.990 3.990 4.275 -0.285 RESID 39 (T): CA 62.130 62.130 62.450 -0.320 RESID 39 (T): CB 69.920 69.920 69.864 0.056 RESID 39 (T): H 8.540 8.540 8.197 0.343 RESID 40 (C): N 126.950 126.950 127.802 -0.852 RESID 40 (C): HA 4.300 4.300 4.485 -0.185 RESID 40 (C): CA 58.350 58.350 57.070 1.280 RESID 40 (C): CB 31.600 31.600 26.717 4.883 RESID 40 (C): H 7.940 7.940 8.548 -0.608 RESID 41 (E): N 130.560 130.560 127.572 2.988 RESID 41 (E): HA 3.690 3.690 3.845 -0.155 RESID 41 (E): CA 58.600 58.600 59.121 -0.521 RESID 41 (E): CB 30.460 30.460 29.428 1.032 RESID 41 (E): H 8.810 8.810 8.692 0.118 RESID 42 (E): N 119.680 119.680 118.092 1.588 RESID 42 (E): HA 4.570 4.570 4.333 0.237 RESID 42 (E): CA 58.000 58.000 58.149 -0.149 RESID 42 (E): CB 31.680 31.680 30.634 1.046 RESID 42 (E): H 8.500 8.500 8.145 0.355 RESID 43 (C): N 115.600 115.600 116.245 -0.645 RESID 43 (C): HA 5.010 5.010 4.647 0.363 RESID 43 (C): CA 58.810 58.810 60.048 -1.238 RESID 43 (C): CB 31.580 31.580 29.589 1.991 RESID 43 (C): H 8.120 8.120 7.957 0.163 RESID 44 (G): N 112.100 112.100 107.758 4.342 RESID 44 (G): CA 46.420 46.420 45.203 1.217 RESID 44 (G): H 7.900 7.900 8.616 -0.716 RESID 45 (K): N 121.210 121.210 121.642 -0.432 RESID 45 (K): HA 4.840 4.840 4.685 0.155 RESID 45 (K): CA 54.360 54.360 52.802 1.558 RESID 45 (K): CB 32.430 32.430 32.807 -0.377 RESID 45 (K): H 8.180 8.180 7.855 0.325 RESID 46 (P): HA 4.477 4.477 4.531 -0.054 RESID 46 (P): CA 62.700 62.700 63.037 -0.337 RESID 46 (P): CB 32.490 32.490 32.041 0.449 RESID 47 (I): N 125.280 125.280 123.117 2.163 RESID 47 (I): HA 3.830 3.830 4.324 -0.494 RESID 47 (I): CA 61.040 61.040 60.791 0.249 RESID 47 (I): CB 37.440 37.440 37.790 -0.350 RESID 47 (I): H 8.540 8.540 8.898 -0.358 RESID 48 (G): N 114.120 114.120 113.595 0.525 RESID 48 (G): CA 45.240 45.240 44.599 0.641 RESID 48 (G): H 8.660 8.660 8.594 0.066 RESID 49 (C): N 117.140 117.140 120.303 -3.163 RESID 49 (C): HA 4.280 4.280 4.302 -0.022 RESID 49 (C): CA 60.880 60.880 60.182 0.698 RESID 49 (C): CB 27.650 27.650 27.325 0.325 RESID 49 (C): H 9.210 9.210 8.856 0.354 RESID 50 (D): N 119.300 119.300 120.997 -1.697 RESID 50 (D): HA 4.620 4.620 4.652 -0.032 RESID 50 (D): CA 54.160 54.160 55.267 -1.107 RESID 50 (D): CB 40.380 40.380 40.522 -0.142 RESID 50 (D): H 8.800 8.800 8.505 0.295 RESID 51 (C): N 118.150 118.150 116.972 1.178 RESID 51 (C): HA 4.620 4.620 4.678 -0.058 RESID 51 (C): CA 58.030 58.030 57.154 0.876 RESID 51 (C): CB 30.090 30.090 31.542 -1.452 RESID 51 (C): H 7.590 7.590 7.405 0.185 RESID 52 (K): N 123.800 123.800 122.829 0.971 RESID 52 (K): HA 4.180 4.180 4.388 -0.208 RESID 52 (K): CA 57.240 57.240 55.789 1.450 RESID 52 (K): CB 33.030 33.030 30.782 2.248 RESID 52 (K): H 8.600 8.600 8.562 0.038 RESID 53 (D): N 124.900 124.900 123.728 1.172 RESID 53 (D): HA 4.230 4.230 4.727 -0.497 RESID 53 (D): CA 53.130 53.130 53.028 0.102 RESID 53 (D): CB 42.230 42.230 40.510 1.720 RESID 53 (D): H 8.250 8.250 8.324 -0.074 RESID 54 (L): N 130.160 130.160 125.065 5.095 RESID 54 (L): HA 4.440 4.440 4.569 -0.129 RESID 54 (L): CA 53.340 53.340 55.450 -2.110 RESID 54 (L): CB 41.170 41.170 43.111 -1.940 RESID 54 (L): H 8.670 8.670 9.019 -0.349 RESID 55 (S): N 113.820 113.820 121.370 -7.550 RESID 55 (S): HA 5.580 5.580 4.942 0.638 RESID 55 (S): CA 55.850 55.850 56.392 -0.542 RESID 55 (S): CB 67.300 67.300 64.240 3.061 RESID 55 (S): H 8.160 8.160 8.451 -0.291 RESID 56 (Y): N 122.610 122.610 126.381 -3.771 RESID 56 (Y): HA 4.620 4.620 4.612 0.008 RESID 56 (Y): CA 58.810 58.810 58.760 0.050 RESID 56 (Y): CB 41.000 41.000 41.856 -0.856 RESID 56 (Y): H 8.450 8.450 8.643 -0.193 RESID 57 (K): N 126.020 126.020 129.380 -3.360 RESID 57 (K): HA 3.470 3.470 3.906 -0.436 RESID 57 (K): CA 58.100 58.100 57.294 0.806 RESID 57 (K): CB 29.480 29.480 32.045 -2.565 RESID 57 (K): H 8.920 8.920 8.704 0.216 RESID 58 (D): HA 3.830 3.830 4.225 -0.395 RESID 58 (D): CA 54.900 54.900 55.386 -0.486 RESID 58 (D): CB 40.080 40.080 40.884 -0.804 RESID 58 (D): H 8.400 8.400 8.585 -0.185 RESID 59 (R): N 121.190 121.190 115.903 5.287 RESID 59 (R): HA 4.250 4.250 4.640 -0.390 RESID 59 (R): CA 55.580 55.580 54.277 1.303 RESID 59 (R): CB 33.460 33.460 33.551 -0.091 RESID 59 (R): H 7.980 7.980 7.265 0.715 RESID 60 (H): N 118.420 118.420 117.580 0.840 RESID 60 (H): HA 5.270 5.270 5.657 -0.387 RESID 60 (H): CA 55.010 55.010 55.202 -0.192 RESID 60 (H): CB 32.380 32.380 33.482 -1.102 RESID 60 (H): H 8.350 8.350 8.154 0.196 RESID 61 (W): N 119.990 119.990 118.185 1.805 RESID 61 (W): HA 5.930 5.930 4.802 1.128 RESID 61 (W): CA 57.400 57.400 57.150 0.251 RESID 61 (W): CB 35.380 35.380 34.193 1.187 RESID 61 (W): H 9.310 9.310 9.262 0.048 RESID 62 (H): N 117.270 117.270 122.053 -4.783 RESID 62 (H): HA 4.600 4.600 4.852 -0.252 RESID 62 (H): CA 59.210 59.210 57.676 1.534 RESID 62 (H): CB 31.200 31.200 30.550 0.649 RESID 62 (H): H 8.430 8.430 9.133 -0.703 RESID 63 (E): N 124.640 124.640 128.595 -3.955 RESID 63 (E): HA 3.827 3.827 4.028 -0.201 RESID 63 (E): CA 61.020 61.020 59.211 1.809 RESID 63 (E): CB 30.310 30.310 29.823 0.486 RESID 63 (E): H 9.040 9.040 8.215 0.825 RESID 64 (A): N 117.050 117.050 118.093 -1.043 RESID 64 (A): HA 4.230 4.230 4.398 -0.168 RESID 64 (A): CA 54.000 54.000 53.139 0.861 RESID 64 (A): CB 18.880 18.880 18.993 -0.113 RESID 64 (A): H 8.680 8.680 8.328 0.352 RESID 65 (C): N 115.380 115.380 117.274 -1.894 RESID 65 (C): HA 4.295 4.295 4.692 -0.397 RESID 65 (C): CA 59.850 59.850 60.747 -0.897 RESID 65 (C): CB 32.840 32.840 27.605 5.235 RESID 65 (C): H 7.490 7.490 8.269 -0.779 RESID 66 (F): N 122.020 122.020 122.996 -0.976 RESID 66 (F): HA 3.890 3.890 3.906 -0.016 RESID 66 (F): CA 57.010 57.010 58.669 -1.659 RESID 66 (F): CB 38.070 38.070 38.083 -0.013 RESID 66 (F): H 7.110 7.110 7.769 -0.659 RESID 67 (H): N 121.280 121.280 120.952 0.328 RESID 67 (H): HA 4.720 4.720 5.286 -0.566 RESID 67 (H): CA 52.730 52.730 53.820 -1.090 RESID 67 (H): CB 32.230 32.230 31.991 0.239 RESID 67 (H): H 7.380 7.380 7.115 0.265 RESID 68 (C): N 121.590 121.590 119.445 2.145 RESID 68 (C): HA 3.960 3.960 4.808 -0.848 RESID 68 (C): CA 59.790 59.790 58.087 1.703 RESID 68 (C): CB 31.200 31.200 29.585 1.615 RESID 68 (C): H 8.530 8.530 8.600 -0.070 RESID 69 (S): N 126.530 126.530 120.034 6.496 RESID 69 (S): HA 4.310 4.310 4.419 -0.109 RESID 69 (S): CA 61.760 61.760 60.597 1.163 RESID 69 (S): CB 64.040 64.040 63.398 0.642 RESID 69 (S): H 9.460 9.460 8.672 0.788 RESID 70 (Q): N 122.370 122.370 118.509 3.861 RESID 70 (Q): HA 4.510 4.510 4.547 -0.037 RESID 70 (Q): CA 57.840 57.840 57.520 0.320 RESID 70 (Q): CB 30.430 30.430 29.710 0.720 RESID 70 (Q): H 8.980 8.980 7.975 1.005 RESID 71 (C): N 118.860 118.860 115.460 3.400 RESID 71 (C): HA 4.720 4.720 4.652 0.068 RESID 71 (C): CA 59.770 59.770 58.427 1.343 RESID 71 (C): CB 31.910 31.910 27.447 4.463 RESID 71 (C): H 8.220 8.220 7.757 0.463 RESID 72 (R): N 114.380 114.380 115.739 -1.359 RESID 72 (R): HA 3.965 3.965 3.984 -0.019 RESID 72 (R): CA 58.030 58.030 57.274 0.756 RESID 72 (R): CB 27.720 27.720 27.016 0.704 RESID 72 (R): H 7.380 7.380 7.883 -0.503 RESID 73 (N): N 121.480 121.480 116.431 5.049 RESID 73 (N): HA 4.630 4.630 4.657 -0.027 RESID 73 (N): CA 54.110 54.110 53.925 0.185 RESID 73 (N): CB 38.870 38.870 39.706 -0.836 RESID 73 (N): H 8.722 8.722 8.177 0.545 RESID 74 (S): N 114.710 114.710 117.521 -2.811 RESID 74 (S): HA 4.060 4.060 4.870 -0.810 RESID 74 (S): CA 59.357 59.357 58.288 1.069 RESID 74 (S): CB 63.300 63.300 62.970 0.330 RESID 74 (S): H 8.690 8.690 8.501 0.189 RESID 75 (L): N 125.757 125.757 127.073 -1.316 RESID 75 (L): HA 4.280 4.280 4.282 -0.002 RESID 75 (L): CA 53.510 53.510 54.833 -1.323 RESID 75 (L): CB 42.200 42.200 41.693 0.507 RESID 75 (L): H 7.970 7.970 8.030 -0.061 RESID 76 (V): N 120.860 120.860 124.975 -4.115 RESID 76 (V): HA 3.570 3.570 3.865 -0.295 RESID 76 (V): CA 65.420 65.420 60.881 4.539 RESID 76 (V): CB 31.540 31.540 34.741 -3.201 RESID 76 (V): H 7.830 7.830 8.011 -0.181 RESID 77 (D): N 122.360 122.360 122.288 0.072 RESID 77 (D): HA 4.230 4.230 4.451 -0.221 RESID 77 (D): CA 56.200 56.200 55.849 0.351 RESID 77 (D): CB 39.380 39.380 40.863 -1.483 RESID 77 (D): H 8.910 8.910 8.592 0.318 RESID 78 (K): N 118.100 118.100 118.429 -0.329 RESID 78 (K): HA 4.870 4.870 4.638 0.232 RESID 78 (K): CA 56.960 56.960 53.672 3.288 RESID 78 (K): CB 34.680 34.680 33.744 0.936 RESID 78 (K): H 7.660 7.660 7.620 0.040 RESID 79 (P): HA 4.460 4.460 4.209 0.251 RESID 79 (P): CA 62.520 62.520 62.932 -0.412 RESID 79 (P): CB 32.160 32.160 31.860 0.299 RESID 80 (F): N 114.050 114.050 117.112 -3.062 RESID 80 (F): HA 4.910 4.910 5.051 -0.141 RESID 80 (F): CA 56.060 56.060 55.130 0.930 RESID 80 (F): CB 42.410 42.410 41.900 0.510 RESID 80 (F): H 7.510 7.510 7.216 0.294 RESID 81 (A): N 123.290 123.290 123.719 -0.429 RESID 81 (A): HA 4.310 4.310 4.338 -0.028 RESID 81 (A): CA 50.450 50.450 50.358 0.093 RESID 81 (A): CB 21.920 21.920 18.962 2.958 RESID 81 (A): H 9.030 9.030 8.945 0.085 RESID 82 (A): N 122.490 122.490 129.146 -6.656 RESID 82 (A): HA 5.110 5.110 4.364 0.746 RESID 82 (A): CA 51.100 51.100 51.669 -0.569 RESID 82 (A): CB 21.130 21.130 18.817 2.313 RESID 82 (A): H 8.240 8.240 8.617 -0.377 RESID 83 (K): N 123.580 123.580 125.935 -2.355 RESID 83 (K): HA 4.490 4.490 4.526 -0.036 RESID 83 (K): CA 55.800 55.800 55.365 0.435 RESID 83 (K): CB 34.720 34.720 34.110 0.610 RESID 83 (K): H 8.400 8.400 8.247 0.153 RESID 84 (E): N 125.470 125.470 120.349 5.121 RESID 84 (E): HA 3.820 3.820 4.115 -0.295 RESID 84 (E): CA 58.620 58.620 58.981 -0.361 RESID 84 (E): CB 27.210 27.210 29.719 -2.509 RESID 84 (E): H 9.320 9.320 8.792 0.528 RESID 85 (D): N 118.550 118.550 114.440 4.110 RESID 85 (D): HA 4.600 4.600 4.771 -0.171 RESID 85 (D): CA 55.400 55.400 53.841 1.559 RESID 85 (D): CB 40.400 40.400 42.128 -1.728 RESID 85 (D): H 8.730 8.730 8.365 0.365 RESID 86 (Q): N 119.050 119.050 117.294 1.756 RESID 86 (Q): HA 4.540 4.540 4.637 -0.097 RESID 86 (Q): CA 55.100 55.100 54.003 1.097 RESID 86 (Q): CB 31.110 31.110 32.041 -0.931 RESID 86 (Q): H 8.170 8.170 7.562 0.608 RESID 87 (L): N 123.110 123.110 121.259 1.851 RESID 87 (L): HA 4.620 4.620 5.133 -0.513 RESID 87 (L): CA 54.520 54.520 53.952 0.568 RESID 87 (L): CB 42.700 42.700 44.468 -1.768 RESID 87 (L): H 8.490 8.490 8.445 0.045 RESID 88 (L): N 123.690 123.690 120.161 3.529 RESID 88 (L): HA 5.880 5.880 4.963 0.917 RESID 88 (L): CA 53.340 53.340 52.788 0.552 RESID 88 (L): CB 47.190 47.190 47.788 -0.598 RESID 88 (L): H 8.930 8.930 8.336 0.594 RESID 89 (C): N 122.270 122.270 118.521 3.749 RESID 89 (C): HA 4.780 4.780 4.774 0.006 RESID 89 (C): CA 57.640 57.640 59.039 -1.399 RESID 89 (C): CB 30.940 30.940 27.691 3.249 RESID 89 (C): H 9.430 9.430 9.099 0.331 RESID 90 (T): N 110.620 110.620 116.537 -5.917 RESID 90 (T): HA 3.900 3.900 4.009 -0.109 RESID 90 (T): CA 65.460 65.460 65.923 -0.463 RESID 90 (T): CB 68.670 68.670 69.070 -0.400 RESID 90 (T): H 8.410 8.410 9.031 -0.621 RESID 91 (D): N 123.470 123.470 121.337 2.133 RESID 91 (D): HA 4.490 4.490 4.674 -0.184 RESID 91 (D): CA 57.810 57.810 57.541 0.269 RESID 91 (D): CB 41.160 41.160 40.654 0.506 RESID 91 (D): H 8.150 8.150 8.356 -0.206 RESID 92 (C): N 123.800 123.800 119.642 4.158 RESID 92 (C): HA 3.970 3.970 4.406 -0.436 RESID 92 (C): CA 64.100 64.100 61.335 2.765 RESID 92 (C): CB 30.090 30.090 26.207 3.883 RESID 92 (C): H 8.580 8.580 7.839 0.741 RESID 93 (Y): N 120.730 120.730 120.946 -0.216 RESID 93 (Y): HA 4.140 4.140 4.078 0.062 RESID 93 (Y): CA 60.380 60.380 61.940 -1.560 RESID 93 (Y): CB 39.300 39.300 38.418 0.882 RESID 93 (Y): H 8.540 8.540 9.170 -0.630 RESID 94 (S): N 115.010 115.010 112.584 2.426 RESID 94 (S): HA 4.220 4.220 4.284 -0.064 RESID 94 (S): CA 59.300 59.300 61.233 -1.933 RESID 94 (S): CB 63.660 63.660 62.488 1.172 RESID 94 (S): H 7.750 7.750 8.121 -0.371 RESID 95 (N): N 119.820 119.820 118.705 1.115 RESID 95 (N): HA 4.510 4.510 4.588 -0.078 RESID 95 (N): CA 53.880 53.880 55.518 -1.638 RESID 95 (N): CB 39.300 39.300 38.955 0.345 RESID 95 (N): H 7.780 7.780 7.997 -0.217 RESID 96 (E): N 119.820 119.820 117.303 2.517 RESID 96 (E): HA 4.096 4.096 4.167 -0.071 RESID 96 (E): CA 56.910 56.910 56.839 0.071 RESID 96 (E): CB 30.220 30.220 29.644 0.576 RESID 96 (E): H 7.950 7.950 7.748 0.202 RESID 97 (Y): N 120.370 120.370 121.583 -1.213 RESID 97 (Y): HA 4.620 4.620 3.954 0.666 RESID 97 (Y): CA 57.700 57.700 60.224 -2.524 RESID 97 (Y): CB 38.710 38.710 38.339 0.371 RESID 97 (Y): H 8.070 8.070 8.511 -0.441 N HA C CA CB H RESID 3 (E): 3.242 -0.224 ----- 1.443 0.064 0.302 RESID 4 (R): 1.690 -0.291 ----- 0.627 0.791 -0.314 RESID 5 (F): 0.506 -0.002 ----- -0.334 -0.459 -0.426 RESID 6 (D): 1.988 0.275 ----- -1.015 -0.110 0.332 RESID 7 (C): -1.599 -0.491 ----- 0.082 4.818 0.150 RESID 8 (H): 0.011 -0.006 ----- -1.381 -0.674 -0.432 RESID 9 (H): 1.827 0.393 ----- 1.478 1.032 1.282 RESID 10 (C): 1.623 0.094 ----- 0.605 4.278 0.729 RESID 11 (N): -2.232 0.057 ----- 1.101 0.367 -0.951 RESID 12 (E): 2.689 -0.297 ----- 1.549 0.215 0.562 RESID 13 (S): -4.063 -0.259 ----- 0.952 0.224 -0.172 RESID 14 (L): -0.388 -0.041 ----- -1.811 0.542 1.118 RESID 15 (F): -0.719 -0.103 ----- 4.184 0.575 -0.799 RESID 16 (G): 4.049 ----- ----- 0.042 ----- 0.326 RESID 17 (K): -0.180 0.013 ----- -0.150 1.839 0.776 RESID 18 (K): -1.648 -0.049 ----- -0.861 0.147 -0.321 RESID 19 (Y): 3.255 0.471 ----- -1.076 2.460 -0.206 RESID 20 (I): -0.548 -0.113 ----- -0.106 0.983 1.121 RESID 21 (L): -0.423 0.558 ----- -0.258 3.284 -0.001 RESID 22 (R): -1.227 0.013 ----- 1.729 0.245 0.068 RESID 23 (E): 3.790 -0.046 ----- 0.610 -0.506 0.648 RESID 24 (E): -2.124 -0.121 ----- 0.878 0.026 0.091 RESID 25 (S): 4.255 0.011 ----- 1.381 -0.347 0.074 RESID 26 (P): ----- 0.147 ----- -1.340 0.797 ----- RESID 27 (Y): -5.586 0.935 ----- 1.565 0.133 0.095 RESID 28 (C): 2.719 0.162 ----- -0.270 1.337 1.491 RESID 29 (V): -4.546 -0.043 ----- 0.753 0.807 -0.614 RESID 30 (V): 0.708 0.317 ----- 0.148 0.417 -0.544 RESID 31 (C): 6.707 -0.077 ----- 1.619 4.009 1.412 RESID 32 (F): -0.273 0.071 ----- 0.739 0.865 1.185 RESID 33 (E): -0.864 -0.255 ----- -0.208 0.043 0.443 RESID 34 (T): -1.155 -0.179 ----- -0.143 0.437 -0.315 RESID 35 (L): -0.956 -0.323 ----- -0.354 0.041 -0.082 RESID 36 (F): 0.783 0.081 ----- 0.738 2.176 1.033 RESID 37 (A): -1.178 -0.031 ----- 0.737 0.150 -0.830 RESID 38 (N): -1.000 -0.190 ----- 0.303 -1.465 0.525 RESID 39 (T): 0.685 -0.285 ----- -0.320 0.056 0.343 RESID 40 (C): -0.852 -0.185 ----- 1.280 4.883 -0.608 RESID 41 (E): 2.988 -0.155 ----- -0.521 1.032 0.118 RESID 42 (E): 1.588 0.237 ----- -0.149 1.046 0.355 RESID 43 (C): -0.645 0.363 ----- -1.238 1.991 0.163 RESID 44 (G): 4.342 ----- ----- 1.217 ----- -0.716 RESID 45 (K): -0.432 0.155 ----- 1.558 -0.377 0.325 RESID 46 (P): ----- -0.054 ----- -0.337 0.449 ----- RESID 47 (I): 2.163 -0.494 ----- 0.249 -0.350 -0.358 RESID 48 (G): 0.525 ----- ----- 0.641 ----- 0.066 RESID 49 (C): -3.163 -0.022 ----- 0.698 0.325 0.354 RESID 50 (D): -1.697 -0.032 ----- -1.107 -0.142 0.295 RESID 51 (C): 1.178 -0.058 ----- 0.876 -1.452 0.185 RESID 52 (K): 0.971 -0.208 ----- 1.450 2.248 0.038 RESID 53 (D): 1.172 -0.497 ----- 0.102 1.720 -0.074 RESID 54 (L): 5.095 -0.129 ----- -2.110 -1.940 -0.349 RESID 55 (S): -7.550 0.638 ----- -0.542 3.061 -0.291 RESID 56 (Y): -3.771 0.008 ----- 0.050 -0.856 -0.193 RESID 57 (K): -3.360 -0.436 ----- 0.806 -2.565 0.216 RESID 58 (D): ----- -0.395 ----- -0.486 -0.804 -0.185 RESID 59 (R): 5.287 -0.390 ----- 1.303 -0.091 0.715 RESID 60 (H): 0.840 -0.387 ----- -0.192 -1.102 0.196 RESID 61 (W): 1.805 1.128 ----- 0.251 1.187 0.048 RESID 62 (H): -4.783 -0.252 ----- 1.534 0.649 -0.703 RESID 63 (E): -3.955 -0.201 ----- 1.809 0.486 0.825 RESID 64 (A): -1.043 -0.168 ----- 0.861 -0.113 0.352 RESID 65 (C): -1.894 -0.397 ----- -0.897 5.235 -0.779 RESID 66 (F): -0.976 -0.016 ----- -1.659 -0.013 -0.659 RESID 67 (H): 0.328 -0.566 ----- -1.090 0.239 0.265 RESID 68 (C): 2.145 -0.848 ----- 1.703 1.615 -0.070 RESID 69 (S): 6.496 -0.109 ----- 1.163 0.642 0.788 RESID 70 (Q): 3.861 -0.037 ----- 0.320 0.720 1.005 RESID 71 (C): 3.400 0.068 ----- 1.343 4.463 0.463 RESID 72 (R): -1.359 -0.019 ----- 0.756 0.704 -0.503 RESID 73 (N): 5.049 -0.027 ----- 0.185 -0.836 0.545 RESID 74 (S): -2.811 -0.810 ----- 1.069 0.330 0.189 RESID 75 (L): -1.316 -0.002 ----- -1.323 0.507 -0.061 RESID 76 (V): -4.115 -0.295 ----- 4.539 -3.201 -0.181 RESID 77 (D): 0.072 -0.221 ----- 0.351 -1.483 0.318 RESID 78 (K): -0.329 0.232 ----- 3.288 0.936 0.040 RESID 79 (P): ----- 0.251 ----- -0.412 0.299 ----- RESID 80 (F): -3.062 -0.141 ----- 0.930 0.510 0.294 RESID 81 (A): -0.429 -0.028 ----- 0.093 2.958 0.085 RESID 82 (A): -6.656 0.746 ----- -0.569 2.313 -0.377 RESID 83 (K): -2.355 -0.036 ----- 0.435 0.610 0.153 RESID 84 (E): 5.121 -0.295 ----- -0.361 -2.509 0.528 RESID 85 (D): 4.110 -0.171 ----- 1.559 -1.728 0.365 RESID 86 (Q): 1.756 -0.097 ----- 1.097 -0.931 0.608 RESID 87 (L): 1.851 -0.513 ----- 0.568 -1.768 0.045 RESID 88 (L): 3.529 0.917 ----- 0.552 -0.598 0.594 RESID 89 (C): 3.749 0.006 ----- -1.399 3.249 0.331 RESID 90 (T): -5.917 -0.109 ----- -0.463 -0.400 -0.621 RESID 91 (D): 2.133 -0.184 ----- 0.269 0.506 -0.206 RESID 92 (C): 4.158 -0.436 ----- 2.765 3.883 0.741 RESID 93 (Y): -0.216 0.062 ----- -1.560 0.882 -0.630 RESID 94 (S): 2.426 -0.064 ----- -1.933 1.172 -0.371 RESID 95 (N): 1.115 -0.078 ----- -1.638 0.345 -0.217 RESID 96 (E): 2.517 -0.071 ----- 0.071 0.576 0.202 RESID 97 (Y): -1.213 0.666 ----- -2.524 0.371 -0.441 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 92 Average Difference: -0.272 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 99 Average Difference: 0.028 +/- 0.336 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: 1.284 ppm Count: 96 Average Difference: -0.280 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 93 Average Difference: -0.630 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 93 Average Difference: -0.120 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 114.879 -1.309 RESID 2 (T): HA 4.240 4.240 4.390 -0.150 RESID 2 (T): CA 62.130 62.130 62.405 -0.275 RESID 2 (T): CB 69.250 69.250 68.860 0.390 RESID 2 (T): H 8.090 8.090 8.196 -0.106 RESID 3 (E): N 122.880 122.880 121.270 1.610 RESID 3 (E): HA 4.280 4.280 4.334 -0.054 RESID 3 (E): CA 56.860 56.860 56.075 0.785 RESID 3 (E): CB 30.570 30.570 30.469 0.101 RESID 3 (E): H 8.280 8.280 8.344 -0.064 RESID 4 (R): N 121.330 121.330 119.629 1.701 RESID 4 (R): HA 4.300 4.300 4.549 -0.249 RESID 4 (R): CA 55.870 55.870 55.379 0.491 RESID 4 (R): CB 31.640 31.640 30.680 0.960 RESID 4 (R): H 8.280 8.280 8.554 -0.274 RESID 5 (F): N 125.490 125.490 124.942 0.548 RESID 5 (F): HA 4.610 4.610 4.582 0.028 RESID 5 (F): CA 56.380 56.380 56.678 -0.298 RESID 5 (F): CB 39.560 39.560 39.761 -0.201 RESID 5 (F): H 8.290 8.290 8.720 -0.430 RESID 6 (D): N 123.260 123.260 121.527 1.733 RESID 6 (D): HA 5.045 5.045 4.759 0.286 RESID 6 (D): CA 52.180 52.180 53.067 -0.887 RESID 6 (D): CB 44.210 44.210 44.760 -0.550 RESID 6 (D): H 7.940 7.940 7.577 0.363 RESID 7 (C): N 121.440 121.440 122.460 -1.020 RESID 7 (C): HA 3.960 3.960 4.412 -0.452 RESID 7 (C): CA 59.820 59.820 59.423 0.397 RESID 7 (C): CB 30.950 30.950 26.292 4.658 RESID 7 (C): H 8.700 8.700 8.664 0.036 RESID 8 (H): N 129.390 129.390 129.987 -0.597 RESID 8 (H): HA 4.200 4.200 4.229 -0.029 RESID 8 (H): CA 58.240 58.240 59.786 -1.546 RESID 8 (H): CB 29.480 29.480 30.077 -0.597 RESID 8 (H): H 9.160 9.160 9.631 -0.471 RESID 9 (H): N 118.740 118.740 117.593 1.147 RESID 9 (H): HA 4.880 4.880 4.489 0.391 RESID 9 (H): CA 58.680 58.680 57.172 1.508 RESID 9 (H): CB 31.040 31.040 30.203 0.837 RESID 9 (H): H 9.270 9.270 7.985 1.285 RESID 10 (C): N 118.600 118.600 117.424 1.176 RESID 10 (C): HA 4.600 4.600 4.394 0.206 RESID 10 (C): CA 59.600 59.600 59.214 0.386 RESID 10 (C): CB 32.330 32.330 27.889 4.441 RESID 10 (C): H 8.550 8.550 7.854 0.696 RESID 11 (N): N 116.220 116.220 117.064 -0.844 RESID 11 (N): HA 4.410 4.410 4.346 0.064 RESID 11 (N): CA 55.640 55.640 54.459 1.181 RESID 11 (N): CB 38.200 38.200 36.464 1.736 RESID 11 (N): H 7.690 7.690 8.668 -0.978 RESID 12 (E): N 120.330 120.330 117.931 2.399 RESID 12 (E): HA 4.220 4.220 4.505 -0.285 RESID 12 (E): CA 56.700 56.700 54.981 1.719 RESID 12 (E): CB 30.910 30.910 31.058 -0.148 RESID 12 (E): H 8.210 8.210 7.666 0.544 RESID 13 (S): N 116.190 116.190 119.586 -3.396 RESID 13 (S): HA 4.060 4.060 4.525 -0.465 RESID 13 (S): CA 59.350 59.350 59.241 0.109 RESID 13 (S): CB 63.820 63.820 63.426 0.394 RESID 13 (S): H 8.520 8.520 8.660 -0.140 RESID 14 (L): N 126.060 126.060 124.884 1.176 RESID 14 (L): HA 4.310 4.310 4.327 -0.017 RESID 14 (L): CA 54.100 54.100 55.573 -1.473 RESID 14 (L): CB 42.200 42.200 41.694 0.506 RESID 14 (L): H 8.910 8.910 7.767 1.143 RESID 15 (F): N 120.660 120.660 121.011 -0.351 RESID 15 (F): HA 4.480 4.480 4.604 -0.124 RESID 15 (F): CA 60.400 60.400 56.417 3.983 RESID 15 (F): CB 38.130 38.130 37.882 0.248 RESID 15 (F): H 7.820 7.820 8.501 -0.681 RESID 16 (G): N 114.730 114.730 110.959 3.771 RESID 16 (G): CA 45.900 45.900 45.799 0.101 RESID 16 (G): H 8.860 8.860 8.814 0.046 RESID 17 (K): N 119.580 119.580 120.206 -0.626 RESID 17 (K): HA 4.480 4.480 4.522 -0.042 RESID 17 (K): CA 54.460 54.460 54.454 0.006 RESID 17 (K): CB 35.800 35.800 34.323 1.477 RESID 17 (K): H 8.030 8.030 7.236 0.794 RESID 18 (K): N 120.330 120.330 122.288 -1.958 RESID 18 (K): HA 4.280 4.280 4.311 -0.031 RESID 18 (K): CA 56.800 56.800 57.487 -0.687 RESID 18 (K): CB 33.010 33.010 32.797 0.213 RESID 18 (K): H 8.190 8.190 8.463 -0.273 RESID 19 (Y): N 117.500 117.500 115.366 2.134 RESID 19 (Y): HA 5.240 5.240 4.825 0.415 RESID 19 (Y): CA 55.340 55.340 56.309 -0.970 RESID 19 (Y): CB 42.850 42.850 40.261 2.589 RESID 19 (Y): H 7.610 7.610 7.874 -0.264 RESID 20 (I): N 121.430 121.430 121.934 -0.504 RESID 20 (I): HA 4.137 4.137 4.215 -0.078 RESID 20 (I): CA 60.010 60.010 60.053 -0.043 RESID 20 (I): CB 41.570 41.570 40.547 1.023 RESID 20 (I): H 9.350 9.350 8.276 1.074 RESID 21 (L): N 126.720 126.720 126.816 -0.096 RESID 21 (L): HA 5.090 5.090 4.511 0.579 RESID 21 (L): CA 54.020 54.020 54.311 -0.291 RESID 21 (L): CB 43.720 43.720 40.563 3.157 RESID 21 (L): H 8.530 8.530 8.498 0.032 RESID 22 (R): N 123.930 123.930 125.772 -1.842 RESID 22 (R): HA 4.440 4.440 4.542 -0.102 RESID 22 (R): CA 55.600 55.600 53.704 1.896 RESID 22 (R): CB 32.280 32.280 31.907 0.373 RESID 22 (R): H 9.080 9.080 9.118 -0.038 RESID 23 (E): N 128.500 128.500 125.041 3.459 RESID 23 (E): HA 3.840 3.840 3.908 -0.068 RESID 23 (E): CA 58.030 58.030 57.632 0.398 RESID 23 (E): CB 27.200 27.200 28.217 -1.017 RESID 23 (E): H 9.610 9.610 9.092 0.518 RESID 24 (E): N 110.300 110.300 113.309 -3.009 RESID 24 (E): HA 3.780 3.780 3.979 -0.199 RESID 24 (E): CA 58.320 58.320 57.369 0.951 RESID 24 (E): CB 28.220 28.220 27.759 0.461 RESID 24 (E): H 8.660 8.660 8.716 -0.056 RESID 25 (S): N 117.700 117.700 112.937 4.763 RESID 25 (S): HA 4.890 4.890 4.765 0.125 RESID 25 (S): CA 56.540 56.540 55.484 1.056 RESID 25 (S): CB 64.720 64.720 65.406 -0.686 RESID 25 (S): H 7.900 7.900 7.812 0.088 RESID 26 (P): HA 4.995 4.995 4.816 0.179 RESID 26 (P): CA 61.750 61.750 63.136 -1.386 RESID 26 (P): CB 32.660 32.660 31.763 0.897 RESID 27 (Y): N 118.100 118.100 124.059 -5.959 RESID 27 (Y): HA 5.910 5.910 4.982 0.928 RESID 27 (Y): CA 56.830 56.830 55.165 1.665 RESID 27 (Y): CB 42.810 42.810 42.539 0.271 RESID 27 (Y): H 9.040 9.040 8.772 0.268 RESID 28 (C): N 122.230 122.230 119.274 2.956 RESID 28 (C): HA 4.850 4.850 4.647 0.203 RESID 28 (C): CA 58.110 58.110 58.500 -0.390 RESID 28 (C): CB 30.530 30.530 29.026 1.504 RESID 28 (C): H 9.850 9.850 8.313 1.537 RESID 29 (V): N 118.200 118.200 123.100 -4.900 RESID 29 (V): HA 3.650 3.650 3.681 -0.031 RESID 29 (V): CA 67.400 67.400 67.268 0.132 RESID 29 (V): CB 31.860 31.860 31.248 0.612 RESID 29 (V): H 8.430 8.430 9.040 -0.610 RESID 30 (V): N 119.570 119.570 118.469 1.101 RESID 30 (V): HA 3.860 3.860 3.615 0.245 RESID 30 (V): CA 66.450 66.450 66.055 0.395 RESID 30 (V): CB 31.540 31.540 30.505 1.035 RESID 30 (V): H 7.700 7.700 8.255 -0.555 RESID 31 (C): N 125.890 125.890 119.645 6.245 RESID 31 (C): HA 3.830 3.830 3.927 -0.097 RESID 31 (C): CA 65.850 65.850 64.358 1.492 RESID 31 (C): CB 29.510 29.510 25.582 3.928 RESID 31 (C): H 9.050 9.050 7.624 1.426 RESID 32 (F): N 119.000 119.000 119.395 -0.395 RESID 32 (F): HA 3.780 3.780 3.775 0.005 RESID 32 (F): CA 62.610 62.610 61.803 0.807 RESID 32 (F): CB 39.920 39.920 39.099 0.821 RESID 32 (F): H 9.080 9.080 7.913 1.167 RESID 33 (E): N 117.470 117.470 118.054 -0.584 RESID 33 (E): HA 3.760 3.760 4.071 -0.311 RESID 33 (E): CA 59.210 59.210 59.400 -0.190 RESID 33 (E): CB 29.480 29.480 29.207 0.273 RESID 33 (E): H 8.510 8.510 8.357 0.153 RESID 34 (T): N 114.140 114.140 114.941 -0.801 RESID 34 (T): HA 3.730 3.730 4.019 -0.289 RESID 34 (T): CA 65.890 65.890 65.519 0.370 RESID 34 (T): CB 69.210 69.210 68.687 0.523 RESID 34 (T): H 7.880 7.880 8.342 -0.462 RESID 35 (L): N 117.980 117.980 120.189 -2.209 RESID 35 (L): HA 3.650 3.650 3.880 -0.230 RESID 35 (L): CA 56.860 56.860 57.339 -0.479 RESID 35 (L): CB 41.870 41.870 41.727 0.142 RESID 35 (L): H 7.660 7.660 8.018 -0.358 RESID 36 (F): N 113.900 113.900 113.749 0.151 RESID 36 (F): HA 4.597 4.597 4.569 0.028 RESID 36 (F): CA 56.860 56.860 55.902 0.958 RESID 36 (F): CB 40.570 40.570 37.622 2.948 RESID 36 (F): H 7.730 7.730 6.680 1.050 RESID 37 (A): N 121.920 121.920 123.026 -1.106 RESID 37 (A): HA 4.070 4.070 4.052 0.018 RESID 37 (A): CA 52.900 52.900 52.523 0.377 RESID 37 (A): CB 19.770 19.770 19.386 0.384 RESID 37 (A): H 7.090 7.090 7.815 -0.725 RESID 38 (N): N 119.230 119.230 119.158 0.072 RESID 38 (N): HA 4.450 4.450 4.676 -0.226 RESID 38 (N): CA 52.850 52.850 52.832 0.018 RESID 38 (N): CB 38.950 38.950 39.806 -0.856 RESID 38 (N): H 8.790 8.790 8.365 0.425 RESID 39 (T): N 116.330 116.330 115.721 0.609 RESID 39 (T): HA 3.990 3.990 4.332 -0.342 RESID 39 (T): CA 62.130 62.130 62.633 -0.503 RESID 39 (T): CB 69.920 69.920 70.006 -0.086 RESID 39 (T): H 8.540 8.540 8.376 0.164 RESID 40 (C): N 126.950 126.950 128.060 -1.110 RESID 40 (C): HA 4.300 4.300 4.468 -0.168 RESID 40 (C): CA 58.350 58.350 57.021 1.329 RESID 40 (C): CB 31.600 31.600 26.691 4.909 RESID 40 (C): H 7.940 7.940 8.549 -0.609 RESID 41 (E): N 130.560 130.560 127.584 2.976 RESID 41 (E): HA 3.690 3.690 3.845 -0.155 RESID 41 (E): CA 58.600 58.600 59.138 -0.538 RESID 41 (E): CB 30.460 30.460 29.443 1.017 RESID 41 (E): H 8.810 8.810 8.641 0.169 RESID 42 (E): N 119.680 119.680 118.438 1.242 RESID 42 (E): HA 4.570 4.570 4.332 0.238 RESID 42 (E): CA 58.000 58.000 58.166 -0.166 RESID 42 (E): CB 31.680 31.680 30.454 1.226 RESID 42 (E): H 8.500 8.500 8.115 0.385 RESID 43 (C): N 115.600 115.600 116.407 -0.807 RESID 43 (C): HA 5.010 5.010 4.531 0.479 RESID 43 (C): CA 58.810 58.810 60.174 -1.364 RESID 43 (C): CB 31.580 31.580 29.160 2.420 RESID 43 (C): H 8.120 8.120 7.969 0.151 RESID 44 (G): N 112.100 112.100 106.860 5.240 RESID 44 (G): CA 46.420 46.420 45.397 1.023 RESID 44 (G): H 7.900 7.900 8.617 -0.717 RESID 45 (K): N 121.210 121.210 121.744 -0.534 RESID 45 (K): HA 4.840 4.840 4.847 -0.007 RESID 45 (K): CA 54.360 54.360 52.686 1.674 RESID 45 (K): CB 32.430 32.430 32.352 0.078 RESID 45 (K): H 8.180 8.180 8.087 0.093 RESID 46 (P): HA 4.477 4.477 4.618 -0.141 RESID 46 (P): CA 62.700 62.700 62.981 -0.281 RESID 46 (P): CB 32.490 32.490 32.124 0.366 RESID 47 (I): N 125.280 125.280 122.604 2.676 RESID 47 (I): HA 3.830 3.830 4.332 -0.502 RESID 47 (I): CA 61.040 61.040 60.554 0.486 RESID 47 (I): CB 37.440 37.440 37.905 -0.465 RESID 47 (I): H 8.540 8.540 8.867 -0.327 RESID 48 (G): N 114.120 114.120 113.526 0.594 RESID 48 (G): CA 45.240 45.240 44.903 0.337 RESID 48 (G): H 8.660 8.660 8.488 0.172 RESID 49 (C): N 117.140 117.140 121.826 -4.686 RESID 49 (C): HA 4.280 4.280 4.238 0.042 RESID 49 (C): CA 60.880 60.880 60.692 0.188 RESID 49 (C): CB 27.650 27.650 26.853 0.797 RESID 49 (C): H 9.210 9.210 9.141 0.069 RESID 50 (D): N 119.300 119.300 118.954 0.346 RESID 50 (D): HA 4.620 4.620 4.581 0.039 RESID 50 (D): CA 54.160 54.160 56.117 -1.958 RESID 50 (D): CB 40.380 40.380 40.796 -0.416 RESID 50 (D): H 8.800 8.800 8.560 0.240 RESID 51 (C): N 118.150 118.150 117.713 0.437 RESID 51 (C): HA 4.620 4.620 4.650 -0.030 RESID 51 (C): CA 58.030 58.030 57.361 0.669 RESID 51 (C): CB 30.090 30.090 30.196 -0.106 RESID 51 (C): H 7.590 7.590 7.574 0.016 RESID 52 (K): N 123.800 123.800 123.899 -0.099 RESID 52 (K): HA 4.180 4.180 4.201 -0.021 RESID 52 (K): CA 57.240 57.240 57.122 0.118 RESID 52 (K): CB 33.030 33.030 31.535 1.495 RESID 52 (K): H 8.600 8.600 8.545 0.055 RESID 53 (D): N 124.900 124.900 123.717 1.183 RESID 53 (D): HA 4.230 4.230 4.691 -0.461 RESID 53 (D): CA 53.130 53.130 53.043 0.087 RESID 53 (D): CB 42.230 42.230 41.112 1.118 RESID 53 (D): H 8.250 8.250 8.264 -0.014 RESID 54 (L): N 130.160 130.160 126.085 4.075 RESID 54 (L): HA 4.440 4.440 4.642 -0.202 RESID 54 (L): CA 53.340 53.340 54.956 -1.615 RESID 54 (L): CB 41.170 41.170 43.163 -1.993 RESID 54 (L): H 8.670 8.670 9.078 -0.408 RESID 55 (S): N 113.820 113.820 122.361 -8.541 RESID 55 (S): HA 5.580 5.580 5.109 0.471 RESID 55 (S): CA 55.850 55.850 56.316 -0.466 RESID 55 (S): CB 67.300 67.300 64.279 3.021 RESID 55 (S): H 8.160 8.160 8.550 -0.390 RESID 56 (Y): N 122.610 122.610 126.613 -4.003 RESID 56 (Y): HA 4.620 4.620 4.616 0.004 RESID 56 (Y): CA 58.810 58.810 58.603 0.207 RESID 56 (Y): CB 41.000 41.000 41.927 -0.927 RESID 56 (Y): H 8.450 8.450 8.654 -0.204 RESID 57 (K): N 126.020 126.020 129.487 -3.467 RESID 57 (K): HA 3.470 3.470 3.893 -0.423 RESID 57 (K): CA 58.100 58.100 57.316 0.784 RESID 57 (K): CB 29.480 29.480 32.065 -2.585 RESID 57 (K): H 8.920 8.920 8.697 0.223 RESID 58 (D): HA 3.830 3.830 4.192 -0.362 RESID 58 (D): CA 54.900 54.900 55.281 -0.381 RESID 58 (D): CB 40.080 40.080 40.769 -0.689 RESID 58 (D): H 8.400 8.400 8.561 -0.161 RESID 59 (R): N 121.190 121.190 116.010 5.180 RESID 59 (R): HA 4.250 4.250 4.503 -0.253 RESID 59 (R): CA 55.580 55.580 54.233 1.347 RESID 59 (R): CB 33.460 33.460 33.641 -0.181 RESID 59 (R): H 7.980 7.980 7.278 0.702 RESID 60 (H): N 118.420 118.420 117.534 0.886 RESID 60 (H): HA 5.270 5.270 5.586 -0.316 RESID 60 (H): CA 55.010 55.010 55.012 -0.002 RESID 60 (H): CB 32.380 32.380 33.483 -1.103 RESID 60 (H): H 8.350 8.350 8.118 0.232 RESID 61 (W): N 119.990 119.990 118.201 1.789 RESID 61 (W): HA 5.930 5.930 4.788 1.142 RESID 61 (W): CA 57.400 57.400 57.085 0.315 RESID 61 (W): CB 35.380 35.380 34.193 1.187 RESID 61 (W): H 9.310 9.310 9.223 0.087 RESID 62 (H): N 117.270 117.270 121.420 -4.150 RESID 62 (H): HA 4.600 4.600 5.068 -0.468 RESID 62 (H): CA 59.210 59.210 56.857 2.353 RESID 62 (H): CB 31.200 31.200 30.187 1.013 RESID 62 (H): H 8.430 8.430 9.122 -0.692 RESID 63 (E): N 124.640 124.640 128.609 -3.969 RESID 63 (E): HA 3.827 3.827 3.950 -0.123 RESID 63 (E): CA 61.020 61.020 59.833 1.187 RESID 63 (E): CB 30.310 30.310 29.504 0.806 RESID 63 (E): H 9.040 9.040 8.577 0.463 RESID 64 (A): N 117.050 117.050 118.240 -1.190 RESID 64 (A): HA 4.230 4.230 4.307 -0.077 RESID 64 (A): CA 54.000 54.000 53.101 0.899 RESID 64 (A): CB 18.880 18.880 18.971 -0.091 RESID 64 (A): H 8.680 8.680 8.303 0.377 RESID 65 (C): N 115.380 115.380 117.130 -1.750 RESID 65 (C): HA 4.295 4.295 4.106 0.189 RESID 65 (C): CA 59.850 59.850 60.270 -0.420 RESID 65 (C): CB 32.840 32.840 26.969 5.871 RESID 65 (C): H 7.490 7.490 8.162 -0.672 RESID 66 (F): N 122.020 122.020 122.986 -0.966 RESID 66 (F): HA 3.890 3.890 3.806 0.084 RESID 66 (F): CA 57.010 57.010 58.480 -1.470 RESID 66 (F): CB 38.070 38.070 38.104 -0.034 RESID 66 (F): H 7.110 7.110 7.560 -0.450 RESID 67 (H): N 121.280 121.280 121.815 -0.535 RESID 67 (H): HA 4.720 4.720 5.205 -0.485 RESID 67 (H): CA 52.730 52.730 53.040 -0.310 RESID 67 (H): CB 32.230 32.230 30.769 1.461 RESID 67 (H): H 7.380 7.380 7.588 -0.208 RESID 68 (C): N 121.590 121.590 118.883 2.707 RESID 68 (C): HA 3.960 3.960 4.967 -1.007 RESID 68 (C): CA 59.790 59.790 57.969 1.821 RESID 68 (C): CB 31.200 31.200 29.279 1.921 RESID 68 (C): H 8.530 8.530 8.346 0.184 RESID 69 (S): N 126.530 126.530 120.489 6.041 RESID 69 (S): HA 4.310 4.310 4.098 0.212 RESID 69 (S): CA 61.760 61.760 60.710 1.050 RESID 69 (S): CB 64.040 64.040 63.186 0.854 RESID 69 (S): H 9.460 9.460 8.821 0.639 RESID 70 (Q): N 122.370 122.370 118.557 3.813 RESID 70 (Q): HA 4.510 4.510 4.417 0.093 RESID 70 (Q): CA 57.840 57.840 57.258 0.582 RESID 70 (Q): CB 30.430 30.430 29.892 0.537 RESID 70 (Q): H 8.980 8.980 7.819 1.161 RESID 71 (C): N 118.860 118.860 116.800 2.060 RESID 71 (C): HA 4.720 4.720 4.694 0.026 RESID 71 (C): CA 59.770 59.770 58.245 1.525 RESID 71 (C): CB 31.910 31.910 28.152 3.758 RESID 71 (C): H 8.220 8.220 7.724 0.496 RESID 72 (R): N 114.380 114.380 115.708 -1.328 RESID 72 (R): HA 3.965 3.965 3.730 0.235 RESID 72 (R): CA 58.030 58.030 57.200 0.830 RESID 72 (R): CB 27.720 27.720 27.006 0.714 RESID 72 (R): H 7.380 7.380 7.765 -0.385 RESID 73 (N): N 121.480 121.480 116.384 5.096 RESID 73 (N): HA 4.630 4.630 4.654 -0.024 RESID 73 (N): CA 54.110 54.110 53.982 0.128 RESID 73 (N): CB 38.870 38.870 39.669 -0.799 RESID 73 (N): H 8.722 8.722 8.162 0.560 RESID 74 (S): N 114.710 114.710 117.648 -2.938 RESID 74 (S): HA 4.060 4.060 4.821 -0.761 RESID 74 (S): CA 59.357 59.357 58.130 1.228 RESID 74 (S): CB 63.300 63.300 62.717 0.583 RESID 74 (S): H 8.690 8.690 8.508 0.182 RESID 75 (L): N 125.757 125.757 127.777 -2.020 RESID 75 (L): HA 4.280 4.280 4.305 -0.025 RESID 75 (L): CA 53.510 53.510 54.881 -1.371 RESID 75 (L): CB 42.200 42.200 41.818 0.382 RESID 75 (L): H 7.970 7.970 8.026 -0.056 RESID 76 (V): N 120.860 120.860 124.521 -3.661 RESID 76 (V): HA 3.570 3.570 3.885 -0.315 RESID 76 (V): CA 65.420 65.420 60.816 4.604 RESID 76 (V): CB 31.540 31.540 35.151 -3.611 RESID 76 (V): H 7.830 7.830 7.894 -0.064 RESID 77 (D): N 122.360 122.360 121.329 1.031 RESID 77 (D): HA 4.230 4.230 4.502 -0.272 RESID 77 (D): CA 56.200 56.200 55.809 0.391 RESID 77 (D): CB 39.380 39.380 40.556 -1.175 RESID 77 (D): H 8.910 8.910 8.362 0.548 RESID 78 (K): N 118.100 118.100 118.978 -0.878 RESID 78 (K): HA 4.870 4.870 4.619 0.251 RESID 78 (K): CA 56.960 56.960 53.486 3.474 RESID 78 (K): CB 34.680 34.680 33.924 0.756 RESID 78 (K): H 7.660 7.660 7.616 0.044 RESID 79 (P): HA 4.460 4.460 4.224 0.236 RESID 79 (P): CA 62.520 62.520 63.004 -0.484 RESID 79 (P): CB 32.160 32.160 31.857 0.303 RESID 80 (F): N 114.050 114.050 117.091 -3.041 RESID 80 (F): HA 4.910 4.910 5.035 -0.125 RESID 80 (F): CA 56.060 56.060 55.138 0.922 RESID 80 (F): CB 42.410 42.410 41.813 0.597 RESID 80 (F): H 7.510 7.510 7.233 0.277 RESID 81 (A): N 123.290 123.290 123.602 -0.312 RESID 81 (A): HA 4.310 4.310 4.354 -0.044 RESID 81 (A): CA 50.450 50.450 50.400 0.050 RESID 81 (A): CB 21.920 21.920 18.971 2.950 RESID 81 (A): H 9.030 9.030 8.965 0.065 RESID 82 (A): N 122.490 122.490 129.152 -6.662 RESID 82 (A): HA 5.110 5.110 4.379 0.731 RESID 82 (A): CA 51.100 51.100 51.664 -0.564 RESID 82 (A): CB 21.130 21.130 18.772 2.358 RESID 82 (A): H 8.240 8.240 8.622 -0.382 RESID 83 (K): N 123.580 123.580 125.775 -2.195 RESID 83 (K): HA 4.490 4.490 4.527 -0.038 RESID 83 (K): CA 55.800 55.800 55.275 0.525 RESID 83 (K): CB 34.720 34.720 34.215 0.505 RESID 83 (K): H 8.400 8.400 8.168 0.232 RESID 84 (E): N 125.470 125.470 120.033 5.437 RESID 84 (E): HA 3.820 3.820 4.123 -0.303 RESID 84 (E): CA 58.620 58.620 58.922 -0.302 RESID 84 (E): CB 27.210 27.210 29.726 -2.516 RESID 84 (E): H 9.320 9.320 8.684 0.636 RESID 85 (D): N 118.550 118.550 114.280 4.270 RESID 85 (D): HA 4.600 4.600 4.796 -0.196 RESID 85 (D): CA 55.400 55.400 54.074 1.326 RESID 85 (D): CB 40.400 40.400 41.825 -1.425 RESID 85 (D): H 8.730 8.730 8.243 0.487 RESID 86 (Q): N 119.050 119.050 116.240 2.810 RESID 86 (Q): HA 4.540 4.540 4.513 0.027 RESID 86 (Q): CA 55.100 55.100 53.887 1.213 RESID 86 (Q): CB 31.110 31.110 31.774 -0.664 RESID 86 (Q): H 8.170 8.170 7.604 0.566 RESID 87 (L): N 123.110 123.110 121.245 1.865 RESID 87 (L): HA 4.620 4.620 5.205 -0.585 RESID 87 (L): CA 54.520 54.520 54.020 0.500 RESID 87 (L): CB 42.700 42.700 44.645 -1.944 RESID 87 (L): H 8.490 8.490 8.526 -0.036 RESID 88 (L): N 123.690 123.690 120.124 3.566 RESID 88 (L): HA 5.880 5.880 4.959 0.921 RESID 88 (L): CA 53.340 53.340 52.797 0.543 RESID 88 (L): CB 47.190 47.190 47.819 -0.629 RESID 88 (L): H 8.930 8.930 8.308 0.622 RESID 89 (C): N 122.270 122.270 119.136 3.134 RESID 89 (C): HA 4.780 4.780 4.841 -0.061 RESID 89 (C): CA 57.640 57.640 59.414 -1.774 RESID 89 (C): CB 30.940 30.940 27.873 3.067 RESID 89 (C): H 9.430 9.430 9.057 0.373 RESID 90 (T): N 110.620 110.620 116.917 -6.297 RESID 90 (T): HA 3.900 3.900 3.985 -0.085 RESID 90 (T): CA 65.460 65.460 65.793 -0.333 RESID 90 (T): CB 68.670 68.670 68.915 -0.245 RESID 90 (T): H 8.410 8.410 8.880 -0.470 RESID 91 (D): N 123.470 123.470 121.310 2.160 RESID 91 (D): HA 4.490 4.490 4.660 -0.170 RESID 91 (D): CA 57.810 57.810 57.863 -0.053 RESID 91 (D): CB 41.160 41.160 40.702 0.458 RESID 91 (D): H 8.150 8.150 8.341 -0.191 RESID 92 (C): N 123.800 123.800 119.682 4.118 RESID 92 (C): HA 3.970 3.970 4.403 -0.433 RESID 92 (C): CA 64.100 64.100 61.397 2.703 RESID 92 (C): CB 30.090 30.090 26.109 3.981 RESID 92 (C): H 8.580 8.580 7.864 0.716 RESID 93 (Y): N 120.730 120.730 120.917 -0.187 RESID 93 (Y): HA 4.140 4.140 4.085 0.055 RESID 93 (Y): CA 60.380 60.380 61.392 -1.012 RESID 93 (Y): CB 39.300 39.300 38.325 0.974 RESID 93 (Y): H 8.540 8.540 9.139 -0.599 RESID 94 (S): N 115.010 115.010 113.069 1.941 RESID 94 (S): HA 4.220 4.220 4.212 0.008 RESID 94 (S): CA 59.300 59.300 61.344 -2.044 RESID 94 (S): CB 63.660 63.660 62.686 0.974 RESID 94 (S): H 7.750 7.750 8.043 -0.293 RESID 95 (N): N 119.820 119.820 119.014 0.806 RESID 95 (N): HA 4.510 4.510 4.566 -0.056 RESID 95 (N): CA 53.880 53.880 55.538 -1.658 RESID 95 (N): CB 39.300 39.300 38.894 0.406 RESID 95 (N): H 7.780 7.780 8.010 -0.230 RESID 96 (E): N 119.820 119.820 117.394 2.426 RESID 96 (E): HA 4.096 4.096 4.190 -0.094 RESID 96 (E): CA 56.910 56.910 57.256 -0.346 RESID 96 (E): CB 30.220 30.220 29.871 0.349 RESID 96 (E): H 7.950 7.950 7.514 0.436 RESID 97 (Y): N 120.370 120.370 121.112 -0.742 RESID 97 (Y): HA 4.620 4.620 3.983 0.637 RESID 97 (Y): CA 57.700 57.700 59.684 -1.984 RESID 97 (Y): CB 38.710 38.710 38.287 0.423 RESID 97 (Y): H 8.070 8.070 8.287 -0.217 N HA C CA CB H RESID 3 (E): 1.610 -0.054 ----- 0.785 0.101 -0.064 RESID 4 (R): 1.701 -0.249 ----- 0.491 0.960 -0.274 RESID 5 (F): 0.548 0.028 ----- -0.298 -0.201 -0.430 RESID 6 (D): 1.733 0.286 ----- -0.887 -0.550 0.363 RESID 7 (C): -1.020 -0.452 ----- 0.397 4.658 0.036 RESID 8 (H): -0.597 -0.029 ----- -1.546 -0.597 -0.471 RESID 9 (H): 1.147 0.391 ----- 1.508 0.837 1.285 RESID 10 (C): 1.176 0.206 ----- 0.386 4.441 0.696 RESID 11 (N): -0.844 0.064 ----- 1.181 1.736 -0.978 RESID 12 (E): 2.399 -0.285 ----- 1.719 -0.148 0.544 RESID 13 (S): -3.396 -0.465 ----- 0.109 0.394 -0.140 RESID 14 (L): 1.176 -0.017 ----- -1.473 0.506 1.143 RESID 15 (F): -0.351 -0.124 ----- 3.983 0.248 -0.681 RESID 16 (G): 3.771 ----- ----- 0.101 ----- 0.046 RESID 17 (K): -0.626 -0.042 ----- 0.006 1.477 0.794 RESID 18 (K): -1.958 -0.031 ----- -0.687 0.213 -0.273 RESID 19 (Y): 2.134 0.415 ----- -0.970 2.589 -0.264 RESID 20 (I): -0.504 -0.078 ----- -0.043 1.023 1.074 RESID 21 (L): -0.096 0.579 ----- -0.291 3.157 0.032 RESID 22 (R): -1.842 -0.102 ----- 1.896 0.373 -0.038 RESID 23 (E): 3.459 -0.068 ----- 0.398 -1.017 0.518 RESID 24 (E): -3.009 -0.199 ----- 0.951 0.461 -0.056 RESID 25 (S): 4.763 0.125 ----- 1.056 -0.686 0.088 RESID 26 (P): ----- 0.179 ----- -1.386 0.897 ----- RESID 27 (Y): -5.959 0.928 ----- 1.665 0.271 0.268 RESID 28 (C): 2.956 0.203 ----- -0.390 1.504 1.537 RESID 29 (V): -4.900 -0.031 ----- 0.132 0.612 -0.610 RESID 30 (V): 1.101 0.245 ----- 0.395 1.035 -0.555 RESID 31 (C): 6.245 -0.097 ----- 1.492 3.928 1.426 RESID 32 (F): -0.395 0.005 ----- 0.807 0.821 1.167 RESID 33 (E): -0.584 -0.311 ----- -0.190 0.273 0.153 RESID 34 (T): -0.801 -0.289 ----- 0.370 0.523 -0.462 RESID 35 (L): -2.209 -0.230 ----- -0.479 0.142 -0.358 RESID 36 (F): 0.151 0.028 ----- 0.958 2.948 1.050 RESID 37 (A): -1.106 0.018 ----- 0.377 0.384 -0.725 RESID 38 (N): 0.072 -0.226 ----- 0.018 -0.856 0.425 RESID 39 (T): 0.609 -0.342 ----- -0.503 -0.086 0.164 RESID 40 (C): -1.110 -0.168 ----- 1.329 4.909 -0.609 RESID 41 (E): 2.976 -0.155 ----- -0.538 1.017 0.169 RESID 42 (E): 1.242 0.238 ----- -0.166 1.226 0.385 RESID 43 (C): -0.807 0.479 ----- -1.364 2.420 0.151 RESID 44 (G): 5.240 ----- ----- 1.023 ----- -0.717 RESID 45 (K): -0.534 -0.007 ----- 1.674 0.078 0.093 RESID 46 (P): ----- -0.141 ----- -0.281 0.366 ----- RESID 47 (I): 2.676 -0.502 ----- 0.486 -0.465 -0.327 RESID 48 (G): 0.594 ----- ----- 0.337 ----- 0.172 RESID 49 (C): -4.686 0.042 ----- 0.188 0.797 0.069 RESID 50 (D): 0.346 0.039 ----- -1.958 -0.416 0.240 RESID 51 (C): 0.437 -0.030 ----- 0.669 -0.106 0.016 RESID 52 (K): -0.099 -0.021 ----- 0.118 1.495 0.055 RESID 53 (D): 1.183 -0.461 ----- 0.087 1.118 -0.014 RESID 54 (L): 4.075 -0.202 ----- -1.615 -1.993 -0.408 RESID 55 (S): -8.541 0.471 ----- -0.466 3.021 -0.390 RESID 56 (Y): -4.003 0.004 ----- 0.207 -0.927 -0.204 RESID 57 (K): -3.467 -0.423 ----- 0.784 -2.585 0.223 RESID 58 (D): ----- -0.362 ----- -0.381 -0.689 -0.161 RESID 59 (R): 5.180 -0.253 ----- 1.347 -0.181 0.702 RESID 60 (H): 0.886 -0.316 ----- -0.002 -1.103 0.232 RESID 61 (W): 1.789 1.142 ----- 0.315 1.187 0.087 RESID 62 (H): -4.150 -0.468 ----- 2.353 1.013 -0.692 RESID 63 (E): -3.969 -0.123 ----- 1.187 0.806 0.463 RESID 64 (A): -1.190 -0.077 ----- 0.899 -0.091 0.377 RESID 65 (C): -1.750 0.189 ----- -0.420 5.871 -0.672 RESID 66 (F): -0.966 0.084 ----- -1.470 -0.034 -0.450 RESID 67 (H): -0.535 -0.485 ----- -0.310 1.461 -0.208 RESID 68 (C): 2.707 -1.007 ----- 1.821 1.921 0.184 RESID 69 (S): 6.041 0.212 ----- 1.050 0.854 0.639 RESID 70 (Q): 3.813 0.093 ----- 0.582 0.537 1.161 RESID 71 (C): 2.060 0.026 ----- 1.525 3.758 0.496 RESID 72 (R): -1.328 0.235 ----- 0.830 0.714 -0.385 RESID 73 (N): 5.096 -0.024 ----- 0.128 -0.799 0.560 RESID 74 (S): -2.938 -0.761 ----- 1.228 0.583 0.182 RESID 75 (L): -2.020 -0.025 ----- -1.371 0.382 -0.056 RESID 76 (V): -3.661 -0.315 ----- 4.604 -3.611 -0.064 RESID 77 (D): 1.031 -0.272 ----- 0.391 -1.175 0.548 RESID 78 (K): -0.878 0.251 ----- 3.474 0.756 0.044 RESID 79 (P): ----- 0.236 ----- -0.484 0.303 ----- RESID 80 (F): -3.041 -0.125 ----- 0.922 0.597 0.277 RESID 81 (A): -0.312 -0.044 ----- 0.050 2.950 0.065 RESID 82 (A): -6.662 0.731 ----- -0.564 2.358 -0.382 RESID 83 (K): -2.195 -0.038 ----- 0.525 0.505 0.232 RESID 84 (E): 5.437 -0.303 ----- -0.302 -2.516 0.636 RESID 85 (D): 4.270 -0.196 ----- 1.326 -1.425 0.487 RESID 86 (Q): 2.810 0.027 ----- 1.213 -0.664 0.566 RESID 87 (L): 1.865 -0.585 ----- 0.500 -1.944 -0.036 RESID 88 (L): 3.566 0.921 ----- 0.543 -0.629 0.622 RESID 89 (C): 3.134 -0.061 ----- -1.774 3.067 0.373 RESID 90 (T): -6.297 -0.085 ----- -0.333 -0.245 -0.470 RESID 91 (D): 2.160 -0.170 ----- -0.053 0.458 -0.191 RESID 92 (C): 4.118 -0.433 ----- 2.703 3.981 0.716 RESID 93 (Y): -0.187 0.055 ----- -1.012 0.974 -0.599 RESID 94 (S): 1.941 0.008 ----- -2.044 0.974 -0.293 RESID 95 (N): 0.806 -0.056 ----- -1.658 0.406 -0.230 RESID 96 (E): 2.426 -0.094 ----- -0.346 0.349 0.436 RESID 97 (Y): -0.742 0.637 ----- -1.984 0.423 -0.217 DATA CS_STAT_INFO N RMS: 2.966 ppm Count: 92 Average Difference: -0.207 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 99 Average Difference: 0.016 +/- 0.338 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: 1.238 ppm Count: 96 Average Difference: -0.284 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.767 ppm Count: 93 Average Difference: -0.697 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 93 Average Difference: -0.110 +/- 0.527 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.734 -2.164 RESID 2 (T): HA 4.240 4.240 4.276 -0.036 RESID 2 (T): CA 62.130 62.130 62.849 -0.719 RESID 2 (T): CB 69.250 69.250 69.290 -0.040 RESID 2 (T): H 8.090 8.090 8.061 0.029 RESID 3 (E): N 122.880 122.880 120.720 2.160 RESID 3 (E): HA 4.280 4.280 4.254 0.026 RESID 3 (E): CA 56.860 56.860 56.276 0.584 RESID 3 (E): CB 30.570 30.570 30.240 0.330 RESID 3 (E): H 8.280 8.280 8.043 0.237 RESID 4 (R): N 121.330 121.330 119.506 1.824 RESID 4 (R): HA 4.300 4.300 4.533 -0.233 RESID 4 (R): CA 55.870 55.870 55.342 0.528 RESID 4 (R): CB 31.640 31.640 30.736 0.904 RESID 4 (R): H 8.280 8.280 8.537 -0.257 RESID 5 (F): N 125.490 125.490 124.717 0.773 RESID 5 (F): HA 4.610 4.610 4.591 0.019 RESID 5 (F): CA 56.380 56.380 56.439 -0.059 RESID 5 (F): CB 39.560 39.560 39.720 -0.160 RESID 5 (F): H 8.290 8.290 8.688 -0.398 RESID 6 (D): N 123.260 123.260 121.706 1.554 RESID 6 (D): HA 5.045 5.045 4.761 0.284 RESID 6 (D): CA 52.180 52.180 52.835 -0.655 RESID 6 (D): CB 44.210 44.210 44.444 -0.234 RESID 6 (D): H 7.940 7.940 7.602 0.338 RESID 7 (C): N 121.440 121.440 122.768 -1.328 RESID 7 (C): HA 3.960 3.960 4.414 -0.454 RESID 7 (C): CA 59.820 59.820 59.513 0.307 RESID 7 (C): CB 30.950 30.950 26.093 4.857 RESID 7 (C): H 8.700 8.700 8.554 0.146 RESID 8 (H): N 129.390 129.390 129.444 -0.054 RESID 8 (H): HA 4.200 4.200 4.205 -0.005 RESID 8 (H): CA 58.240 58.240 59.699 -1.459 RESID 8 (H): CB 29.480 29.480 30.136 -0.656 RESID 8 (H): H 9.160 9.160 9.586 -0.426 RESID 9 (H): N 118.740 118.740 116.768 1.972 RESID 9 (H): HA 4.880 4.880 4.469 0.411 RESID 9 (H): CA 58.680 58.680 57.484 1.196 RESID 9 (H): CB 31.040 31.040 30.015 1.025 RESID 9 (H): H 9.270 9.270 7.928 1.342 RESID 10 (C): N 118.600 118.600 117.058 1.542 RESID 10 (C): HA 4.600 4.600 4.507 0.093 RESID 10 (C): CA 59.600 59.600 58.976 0.624 RESID 10 (C): CB 32.330 32.330 28.027 4.303 RESID 10 (C): H 8.550 8.550 7.816 0.734 RESID 11 (N): N 116.220 116.220 118.498 -2.278 RESID 11 (N): HA 4.410 4.410 4.351 0.059 RESID 11 (N): CA 55.640 55.640 54.583 1.057 RESID 11 (N): CB 38.200 38.200 37.712 0.488 RESID 11 (N): H 7.690 7.690 8.640 -0.950 RESID 12 (E): N 120.330 120.330 117.799 2.531 RESID 12 (E): HA 4.220 4.220 4.496 -0.276 RESID 12 (E): CA 56.700 56.700 55.201 1.499 RESID 12 (E): CB 30.910 30.910 30.807 0.103 RESID 12 (E): H 8.210 8.210 7.718 0.492 RESID 13 (S): N 116.190 116.190 120.403 -4.213 RESID 13 (S): HA 4.060 4.060 4.478 -0.418 RESID 13 (S): CA 59.350 59.350 59.080 0.270 RESID 13 (S): CB 63.820 63.820 63.592 0.228 RESID 13 (S): H 8.520 8.520 8.695 -0.175 RESID 14 (L): N 126.060 126.060 124.487 1.573 RESID 14 (L): HA 4.310 4.310 4.334 -0.024 RESID 14 (L): CA 54.100 54.100 55.927 -1.827 RESID 14 (L): CB 42.200 42.200 41.557 0.643 RESID 14 (L): H 8.910 8.910 7.703 1.207 RESID 15 (F): N 120.660 120.660 120.940 -0.280 RESID 15 (F): HA 4.480 4.480 4.613 -0.133 RESID 15 (F): CA 60.400 60.400 56.039 4.361 RESID 15 (F): CB 38.130 38.130 37.925 0.205 RESID 15 (F): H 7.820 7.820 8.466 -0.646 RESID 16 (G): N 114.730 114.730 110.921 3.809 RESID 16 (G): CA 45.900 45.900 45.815 0.085 RESID 16 (G): H 8.860 8.860 8.807 0.053 RESID 17 (K): N 119.580 119.580 119.775 -0.195 RESID 17 (K): HA 4.480 4.480 4.468 0.012 RESID 17 (K): CA 54.460 54.460 54.522 -0.062 RESID 17 (K): CB 35.800 35.800 33.958 1.842 RESID 17 (K): H 8.030 8.030 7.242 0.788 RESID 18 (K): N 120.330 120.330 121.503 -1.173 RESID 18 (K): HA 4.280 4.280 4.342 -0.062 RESID 18 (K): CA 56.800 56.800 57.400 -0.600 RESID 18 (K): CB 33.010 33.010 33.033 -0.023 RESID 18 (K): H 8.190 8.190 8.570 -0.380 RESID 19 (Y): N 117.500 117.500 113.806 3.694 RESID 19 (Y): HA 5.240 5.240 4.782 0.458 RESID 19 (Y): CA 55.340 55.340 56.409 -1.069 RESID 19 (Y): CB 42.850 42.850 40.220 2.630 RESID 19 (Y): H 7.610 7.610 7.869 -0.259 RESID 20 (I): N 121.430 121.430 121.902 -0.472 RESID 20 (I): HA 4.137 4.137 4.246 -0.109 RESID 20 (I): CA 60.010 60.010 60.099 -0.089 RESID 20 (I): CB 41.570 41.570 40.603 0.967 RESID 20 (I): H 9.350 9.350 8.204 1.146 RESID 21 (L): N 126.720 126.720 127.164 -0.444 RESID 21 (L): HA 5.090 5.090 4.555 0.535 RESID 21 (L): CA 54.020 54.020 54.272 -0.252 RESID 21 (L): CB 43.720 43.720 40.422 3.298 RESID 21 (L): H 8.530 8.530 8.549 -0.019 RESID 22 (R): N 123.930 123.930 126.104 -2.174 RESID 22 (R): HA 4.440 4.440 4.411 0.029 RESID 22 (R): CA 55.600 55.600 54.357 1.243 RESID 22 (R): CB 32.280 32.280 31.798 0.482 RESID 22 (R): H 9.080 9.080 9.044 0.036 RESID 23 (E): N 128.500 128.500 123.903 4.597 RESID 23 (E): HA 3.840 3.840 3.891 -0.051 RESID 23 (E): CA 58.030 58.030 57.884 0.146 RESID 23 (E): CB 27.200 27.200 27.548 -0.348 RESID 23 (E): H 9.610 9.610 9.046 0.564 RESID 24 (E): N 110.300 110.300 113.778 -3.478 RESID 24 (E): HA 3.780 3.780 3.934 -0.154 RESID 24 (E): CA 58.320 58.320 57.526 0.794 RESID 24 (E): CB 28.220 28.220 28.454 -0.235 RESID 24 (E): H 8.660 8.660 8.734 -0.074 RESID 25 (S): N 117.700 117.700 112.887 4.813 RESID 25 (S): HA 4.890 4.890 4.850 0.040 RESID 25 (S): CA 56.540 56.540 55.772 0.768 RESID 25 (S): CB 64.720 64.720 64.484 0.236 RESID 25 (S): H 7.900 7.900 7.774 0.126 RESID 26 (P): HA 4.995 4.995 4.868 0.127 RESID 26 (P): CA 61.750 61.750 63.203 -1.453 RESID 26 (P): CB 32.660 32.660 31.706 0.954 RESID 27 (Y): N 118.100 118.100 123.838 -5.738 RESID 27 (Y): HA 5.910 5.910 4.972 0.938 RESID 27 (Y): CA 56.830 56.830 55.330 1.500 RESID 27 (Y): CB 42.810 42.810 42.716 0.094 RESID 27 (Y): H 9.040 9.040 9.006 0.034 RESID 28 (C): N 122.230 122.230 118.762 3.468 RESID 28 (C): HA 4.850 4.850 4.686 0.164 RESID 28 (C): CA 58.110 58.110 58.336 -0.226 RESID 28 (C): CB 30.530 30.530 29.144 1.386 RESID 28 (C): H 9.850 9.850 8.304 1.546 RESID 29 (V): N 118.200 118.200 122.884 -4.684 RESID 29 (V): HA 3.650 3.650 3.695 -0.045 RESID 29 (V): CA 67.400 67.400 67.206 0.194 RESID 29 (V): CB 31.860 31.860 31.209 0.651 RESID 29 (V): H 8.430 8.430 9.036 -0.606 RESID 30 (V): N 119.570 119.570 118.317 1.253 RESID 30 (V): HA 3.860 3.860 3.584 0.276 RESID 30 (V): CA 66.450 66.450 66.066 0.384 RESID 30 (V): CB 31.540 31.540 30.414 1.126 RESID 30 (V): H 7.700 7.700 8.164 -0.464 RESID 31 (C): N 125.890 125.890 119.547 6.343 RESID 31 (C): HA 3.830 3.830 3.920 -0.090 RESID 31 (C): CA 65.850 65.850 64.311 1.539 RESID 31 (C): CB 29.510 29.510 25.565 3.945 RESID 31 (C): H 9.050 9.050 7.592 1.458 RESID 32 (F): N 119.000 119.000 119.255 -0.255 RESID 32 (F): HA 3.780 3.780 3.697 0.083 RESID 32 (F): CA 62.610 62.610 61.925 0.685 RESID 32 (F): CB 39.920 39.920 39.057 0.863 RESID 32 (F): H 9.080 9.080 7.873 1.207 RESID 33 (E): N 117.470 117.470 117.895 -0.425 RESID 33 (E): HA 3.760 3.760 3.987 -0.227 RESID 33 (E): CA 59.210 59.210 59.493 -0.283 RESID 33 (E): CB 29.480 29.480 29.402 0.078 RESID 33 (E): H 8.510 8.510 7.979 0.531 RESID 34 (T): N 114.140 114.140 114.835 -0.695 RESID 34 (T): HA 3.730 3.730 4.014 -0.284 RESID 34 (T): CA 65.890 65.890 65.632 0.258 RESID 34 (T): CB 69.210 69.210 68.725 0.485 RESID 34 (T): H 7.880 7.880 8.183 -0.303 RESID 35 (L): N 117.980 117.980 119.597 -1.617 RESID 35 (L): HA 3.650 3.650 3.928 -0.278 RESID 35 (L): CA 56.860 56.860 57.594 -0.734 RESID 35 (L): CB 41.870 41.870 41.968 -0.098 RESID 35 (L): H 7.660 7.660 7.898 -0.238 RESID 36 (F): N 113.900 113.900 112.900 1.000 RESID 36 (F): HA 4.597 4.597 4.466 0.131 RESID 36 (F): CA 56.860 56.860 56.425 0.435 RESID 36 (F): CB 40.570 40.570 38.280 2.290 RESID 36 (F): H 7.730 7.730 6.682 1.048 RESID 37 (A): N 121.920 121.920 123.747 -1.827 RESID 37 (A): HA 4.070 4.070 4.088 -0.018 RESID 37 (A): CA 52.900 52.900 52.391 0.509 RESID 37 (A): CB 19.770 19.770 19.596 0.174 RESID 37 (A): H 7.090 7.090 7.853 -0.763 RESID 38 (N): N 119.230 119.230 119.521 -0.291 RESID 38 (N): HA 4.450 4.450 4.612 -0.162 RESID 38 (N): CA 52.850 52.850 53.050 -0.200 RESID 38 (N): CB 38.950 38.950 39.767 -0.817 RESID 38 (N): H 8.790 8.790 8.234 0.556 RESID 39 (T): N 116.330 116.330 116.095 0.235 RESID 39 (T): HA 3.990 3.990 4.336 -0.346 RESID 39 (T): CA 62.130 62.130 62.772 -0.642 RESID 39 (T): CB 69.920 69.920 69.647 0.273 RESID 39 (T): H 8.540 8.540 8.091 0.449 RESID 40 (C): N 126.950 126.950 128.435 -1.485 RESID 40 (C): HA 4.300 4.300 4.469 -0.169 RESID 40 (C): CA 58.350 58.350 57.140 1.210 RESID 40 (C): CB 31.600 31.600 26.579 5.021 RESID 40 (C): H 7.940 7.940 8.522 -0.582 RESID 41 (E): N 130.560 130.560 127.737 2.823 RESID 41 (E): HA 3.690 3.690 3.833 -0.143 RESID 41 (E): CA 58.600 58.600 59.116 -0.516 RESID 41 (E): CB 30.460 30.460 29.378 1.082 RESID 41 (E): H 8.810 8.810 8.628 0.182 RESID 42 (E): N 119.680 119.680 117.981 1.699 RESID 42 (E): HA 4.570 4.570 4.354 0.216 RESID 42 (E): CA 58.000 58.000 58.036 -0.036 RESID 42 (E): CB 31.680 31.680 30.643 1.037 RESID 42 (E): H 8.500 8.500 8.117 0.384 RESID 43 (C): N 115.600 115.600 116.518 -0.918 RESID 43 (C): HA 5.010 5.010 4.639 0.371 RESID 43 (C): CA 58.810 58.810 60.046 -1.236 RESID 43 (C): CB 31.580 31.580 29.487 2.093 RESID 43 (C): H 8.120 8.120 7.946 0.174 RESID 44 (G): N 112.100 112.100 108.491 3.609 RESID 44 (G): CA 46.420 46.420 45.232 1.188 RESID 44 (G): H 7.900 7.900 8.568 -0.668 RESID 45 (K): N 121.210 121.210 122.682 -1.472 RESID 45 (K): HA 4.840 4.840 4.710 0.130 RESID 45 (K): CA 54.360 54.360 53.025 1.335 RESID 45 (K): CB 32.430 32.430 33.448 -1.018 RESID 45 (K): H 8.180 8.180 7.933 0.247 RESID 46 (P): HA 4.477 4.477 4.514 -0.037 RESID 46 (P): CA 62.700 62.700 63.203 -0.503 RESID 46 (P): CB 32.490 32.490 32.020 0.470 RESID 47 (I): N 125.280 125.280 123.161 2.119 RESID 47 (I): HA 3.830 3.830 4.297 -0.467 RESID 47 (I): CA 61.040 61.040 60.781 0.259 RESID 47 (I): CB 37.440 37.440 37.686 -0.246 RESID 47 (I): H 8.540 8.540 8.923 -0.383 RESID 48 (G): N 114.120 114.120 113.424 0.696 RESID 48 (G): CA 45.240 45.240 44.681 0.559 RESID 48 (G): H 8.660 8.660 8.417 0.243 RESID 49 (C): N 117.140 117.140 120.779 -3.639 RESID 49 (C): HA 4.280 4.280 4.281 -0.001 RESID 49 (C): CA 60.880 60.880 60.326 0.554 RESID 49 (C): CB 27.650 27.650 27.988 -0.338 RESID 49 (C): H 9.210 9.210 8.678 0.532 RESID 50 (D): N 119.300 119.300 121.243 -1.943 RESID 50 (D): HA 4.620 4.620 4.681 -0.061 RESID 50 (D): CA 54.160 54.160 55.456 -1.296 RESID 50 (D): CB 40.380 40.380 40.202 0.178 RESID 50 (D): H 8.800 8.800 8.462 0.338 RESID 51 (C): N 118.150 118.150 117.062 1.088 RESID 51 (C): HA 4.620 4.620 4.737 -0.117 RESID 51 (C): CA 58.030 58.030 56.630 1.400 RESID 51 (C): CB 30.090 30.090 31.681 -1.591 RESID 51 (C): H 7.590 7.590 7.496 0.094 RESID 52 (K): N 123.800 123.800 122.359 1.441 RESID 52 (K): HA 4.180 4.180 4.354 -0.174 RESID 52 (K): CA 57.240 57.240 56.032 1.208 RESID 52 (K): CB 33.030 33.030 30.994 2.036 RESID 52 (K): H 8.600 8.600 8.451 0.149 RESID 53 (D): N 124.900 124.900 124.632 0.268 RESID 53 (D): HA 4.230 4.230 4.732 -0.502 RESID 53 (D): CA 53.130 53.130 52.608 0.522 RESID 53 (D): CB 42.230 42.230 40.681 1.549 RESID 53 (D): H 8.250 8.250 8.523 -0.273 RESID 54 (L): N 130.160 130.160 124.698 5.462 RESID 54 (L): HA 4.440 4.440 4.550 -0.110 RESID 54 (L): CA 53.340 53.340 55.515 -2.175 RESID 54 (L): CB 41.170 41.170 43.351 -2.181 RESID 54 (L): H 8.670 8.670 8.929 -0.259 RESID 55 (S): N 113.820 113.820 121.427 -7.607 RESID 55 (S): HA 5.580 5.580 5.134 0.446 RESID 55 (S): CA 55.850 55.850 56.510 -0.660 RESID 55 (S): CB 67.300 67.300 64.303 2.997 RESID 55 (S): H 8.160 8.160 8.413 -0.253 RESID 56 (Y): N 122.610 122.610 125.198 -2.588 RESID 56 (Y): HA 4.620 4.620 4.640 -0.020 RESID 56 (Y): CA 58.810 58.810 58.736 0.074 RESID 56 (Y): CB 41.000 41.000 42.760 -1.760 RESID 56 (Y): H 8.450 8.450 8.857 -0.407 RESID 57 (K): N 126.020 126.020 128.139 -2.119 RESID 57 (K): HA 3.470 3.470 3.938 -0.468 RESID 57 (K): CA 58.100 58.100 57.406 0.694 RESID 57 (K): CB 29.480 29.480 32.098 -2.618 RESID 57 (K): H 8.920 8.920 8.735 0.185 RESID 58 (D): HA 3.830 3.830 4.234 -0.404 RESID 58 (D): CA 54.900 54.900 55.287 -0.387 RESID 58 (D): CB 40.080 40.080 40.495 -0.415 RESID 58 (D): H 8.400 8.400 8.555 -0.155 RESID 59 (R): N 121.190 121.190 116.284 4.906 RESID 59 (R): HA 4.250 4.250 4.510 -0.260 RESID 59 (R): CA 55.580 55.580 54.169 1.411 RESID 59 (R): CB 33.460 33.460 33.300 0.160 RESID 59 (R): H 7.980 7.980 7.974 0.006 RESID 60 (H): N 118.420 118.420 117.893 0.527 RESID 60 (H): HA 5.270 5.270 5.632 -0.362 RESID 60 (H): CA 55.010 55.010 55.311 -0.301 RESID 60 (H): CB 32.380 32.380 33.196 -0.816 RESID 60 (H): H 8.350 8.350 8.131 0.219 RESID 61 (W): N 119.990 119.990 118.462 1.528 RESID 61 (W): HA 5.930 5.930 4.789 1.141 RESID 61 (W): CA 57.400 57.400 57.101 0.299 RESID 61 (W): CB 35.380 35.380 34.169 1.211 RESID 61 (W): H 9.310 9.310 9.249 0.061 RESID 62 (H): N 117.270 117.270 121.233 -3.963 RESID 62 (H): HA 4.600 4.600 4.941 -0.341 RESID 62 (H): CA 59.210 59.210 57.119 2.091 RESID 62 (H): CB 31.200 31.200 30.340 0.861 RESID 62 (H): H 8.430 8.430 9.154 -0.724 RESID 63 (E): N 124.640 124.640 127.916 -3.276 RESID 63 (E): HA 3.827 3.827 3.987 -0.160 RESID 63 (E): CA 61.020 61.020 59.647 1.373 RESID 63 (E): CB 30.310 30.310 29.654 0.656 RESID 63 (E): H 9.040 9.040 8.280 0.760 RESID 64 (A): N 117.050 117.050 117.791 -0.741 RESID 64 (A): HA 4.230 4.230 4.437 -0.207 RESID 64 (A): CA 54.000 54.000 52.927 1.073 RESID 64 (A): CB 18.880 18.880 19.073 -0.193 RESID 64 (A): H 8.680 8.680 8.227 0.453 RESID 65 (C): N 115.380 115.380 117.439 -2.059 RESID 65 (C): HA 4.295 4.295 4.561 -0.266 RESID 65 (C): CA 59.850 59.850 60.579 -0.729 RESID 65 (C): CB 32.840 32.840 27.438 5.402 RESID 65 (C): H 7.490 7.490 8.305 -0.815 RESID 66 (F): N 122.020 122.020 122.685 -0.665 RESID 66 (F): HA 3.890 3.890 3.755 0.135 RESID 66 (F): CA 57.010 57.010 58.622 -1.612 RESID 66 (F): CB 38.070 38.070 37.894 0.176 RESID 66 (F): H 7.110 7.110 7.695 -0.585 RESID 67 (H): N 121.280 121.280 120.953 0.327 RESID 67 (H): HA 4.720 4.720 5.212 -0.492 RESID 67 (H): CA 52.730 52.730 53.726 -0.996 RESID 67 (H): CB 32.230 32.230 31.835 0.395 RESID 67 (H): H 7.380 7.380 7.024 0.356 RESID 68 (C): N 121.590 121.590 119.060 2.530 RESID 68 (C): HA 3.960 3.960 4.898 -0.938 RESID 68 (C): CA 59.790 59.790 58.230 1.560 RESID 68 (C): CB 31.200 31.200 29.748 1.452 RESID 68 (C): H 8.530 8.530 8.344 0.186 RESID 69 (S): N 126.530 126.530 121.078 5.452 RESID 69 (S): HA 4.310 4.310 4.369 -0.059 RESID 69 (S): CA 61.760 61.760 61.101 0.659 RESID 69 (S): CB 64.040 64.040 63.289 0.751 RESID 69 (S): H 9.460 9.460 8.812 0.648 RESID 70 (Q): N 122.370 122.370 119.242 3.128 RESID 70 (Q): HA 4.510 4.510 4.384 0.126 RESID 70 (Q): CA 57.840 57.840 57.199 0.641 RESID 70 (Q): CB 30.430 30.430 29.532 0.898 RESID 70 (Q): H 8.980 8.980 8.116 0.864 RESID 71 (C): N 118.860 118.860 116.419 2.441 RESID 71 (C): HA 4.720 4.720 4.782 -0.062 RESID 71 (C): CA 59.770 59.770 58.272 1.498 RESID 71 (C): CB 31.910 31.910 27.863 4.048 RESID 71 (C): H 8.220 8.220 7.815 0.405 RESID 72 (R): N 114.380 114.380 118.751 -4.371 RESID 72 (R): HA 3.965 3.965 3.895 0.070 RESID 72 (R): CA 58.030 58.030 57.241 0.789 RESID 72 (R): CB 27.720 27.720 28.590 -0.870 RESID 72 (R): H 7.380 7.380 7.793 -0.413 RESID 73 (N): N 121.480 121.480 115.603 5.877 RESID 73 (N): HA 4.630 4.630 4.652 -0.022 RESID 73 (N): CA 54.110 54.110 54.249 -0.140 RESID 73 (N): CB 38.870 38.870 39.535 -0.665 RESID 73 (N): H 8.722 8.722 8.162 0.560 RESID 74 (S): N 114.710 114.710 117.612 -2.902 RESID 74 (S): HA 4.060 4.060 4.875 -0.815 RESID 74 (S): CA 59.357 59.357 58.331 1.026 RESID 74 (S): CB 63.300 63.300 62.866 0.434 RESID 74 (S): H 8.690 8.690 8.494 0.196 RESID 75 (L): N 125.757 125.757 126.955 -1.198 RESID 75 (L): HA 4.280 4.280 4.311 -0.031 RESID 75 (L): CA 53.510 53.510 54.756 -1.246 RESID 75 (L): CB 42.200 42.200 41.705 0.495 RESID 75 (L): H 7.970 7.970 8.027 -0.057 RESID 76 (V): N 120.860 120.860 123.719 -2.859 RESID 76 (V): HA 3.570 3.570 3.917 -0.347 RESID 76 (V): CA 65.420 65.420 60.933 4.487 RESID 76 (V): CB 31.540 31.540 35.613 -4.073 RESID 76 (V): H 7.830 7.830 8.054 -0.224 RESID 77 (D): N 122.360 122.360 124.394 -2.034 RESID 77 (D): HA 4.230 4.230 4.461 -0.231 RESID 77 (D): CA 56.200 56.200 55.869 0.331 RESID 77 (D): CB 39.380 39.380 40.756 -1.376 RESID 77 (D): H 8.910 8.910 8.618 0.292 RESID 78 (K): N 118.100 118.100 118.409 -0.309 RESID 78 (K): HA 4.870 4.870 4.636 0.234 RESID 78 (K): CA 56.960 56.960 53.695 3.265 RESID 78 (K): CB 34.680 34.680 33.745 0.935 RESID 78 (K): H 7.660 7.660 7.639 0.021 RESID 79 (P): HA 4.460 4.460 4.210 0.250 RESID 79 (P): CA 62.520 62.520 62.967 -0.447 RESID 79 (P): CB 32.160 32.160 31.839 0.321 RESID 80 (F): N 114.050 114.050 117.060 -3.010 RESID 80 (F): HA 4.910 4.910 5.048 -0.138 RESID 80 (F): CA 56.060 56.060 55.033 1.027 RESID 80 (F): CB 42.410 42.410 41.898 0.512 RESID 80 (F): H 7.510 7.510 7.146 0.364 RESID 81 (A): N 123.290 123.290 123.661 -0.371 RESID 81 (A): HA 4.310 4.310 4.369 -0.059 RESID 81 (A): CA 50.450 50.450 50.400 0.050 RESID 81 (A): CB 21.920 21.920 18.989 2.930 RESID 81 (A): H 9.030 9.030 9.029 0.001 RESID 82 (A): N 122.490 122.490 128.685 -6.195 RESID 82 (A): HA 5.110 5.110 4.371 0.739 RESID 82 (A): CA 51.100 51.100 51.908 -0.809 RESID 82 (A): CB 21.130 21.130 18.782 2.348 RESID 82 (A): H 8.240 8.240 8.594 -0.354 RESID 83 (K): N 123.580 123.580 126.072 -2.492 RESID 83 (K): HA 4.490 4.490 4.493 -0.003 RESID 83 (K): CA 55.800 55.800 55.407 0.393 RESID 83 (K): CB 34.720 34.720 34.092 0.629 RESID 83 (K): H 8.400 8.400 8.314 0.086 RESID 84 (E): N 125.470 125.470 120.663 4.807 RESID 84 (E): HA 3.820 3.820 4.114 -0.294 RESID 84 (E): CA 58.620 58.620 58.981 -0.361 RESID 84 (E): CB 27.210 27.210 29.739 -2.529 RESID 84 (E): H 9.320 9.320 8.785 0.535 RESID 85 (D): N 118.550 118.550 114.136 4.414 RESID 85 (D): HA 4.600 4.600 4.761 -0.161 RESID 85 (D): CA 55.400 55.400 54.111 1.289 RESID 85 (D): CB 40.400 40.400 41.919 -1.519 RESID 85 (D): H 8.730 8.730 8.198 0.532 RESID 86 (Q): N 119.050 119.050 116.698 2.352 RESID 86 (Q): HA 4.540 4.540 4.655 -0.115 RESID 86 (Q): CA 55.100 55.100 53.925 1.175 RESID 86 (Q): CB 31.110 31.110 32.017 -0.907 RESID 86 (Q): H 8.170 8.170 7.561 0.609 RESID 87 (L): N 123.110 123.110 121.201 1.909 RESID 87 (L): HA 4.620 4.620 5.195 -0.575 RESID 87 (L): CA 54.520 54.520 53.952 0.568 RESID 87 (L): CB 42.700 42.700 44.552 -1.852 RESID 87 (L): H 8.490 8.490 8.481 0.009 RESID 88 (L): N 123.690 123.690 120.050 3.640 RESID 88 (L): HA 5.880 5.880 4.965 0.915 RESID 88 (L): CA 53.340 53.340 52.842 0.498 RESID 88 (L): CB 47.190 47.190 47.848 -0.658 RESID 88 (L): H 8.930 8.930 8.360 0.570 RESID 89 (C): N 122.270 122.270 119.701 2.569 RESID 89 (C): HA 4.780 4.780 4.829 -0.049 RESID 89 (C): CA 57.640 57.640 59.240 -1.600 RESID 89 (C): CB 30.940 30.940 28.170 2.770 RESID 89 (C): H 9.430 9.430 9.019 0.411 RESID 90 (T): N 110.620 110.620 117.396 -6.776 RESID 90 (T): HA 3.900 3.900 3.957 -0.057 RESID 90 (T): CA 65.460 65.460 65.860 -0.400 RESID 90 (T): CB 68.670 68.670 68.673 -0.003 RESID 90 (T): H 8.410 8.410 8.886 -0.476 RESID 91 (D): N 123.470 123.470 121.661 1.809 RESID 91 (D): HA 4.490 4.490 4.627 -0.137 RESID 91 (D): CA 57.810 57.810 57.446 0.364 RESID 91 (D): CB 41.160 41.160 40.543 0.617 RESID 91 (D): H 8.150 8.150 8.489 -0.339 RESID 92 (C): N 123.800 123.800 119.823 3.977 RESID 92 (C): HA 3.970 3.970 4.288 -0.318 RESID 92 (C): CA 64.100 64.100 61.834 2.267 RESID 92 (C): CB 30.090 30.090 26.000 4.090 RESID 92 (C): H 8.580 8.580 7.931 0.649 RESID 93 (Y): N 120.730 120.730 120.750 -0.020 RESID 93 (Y): HA 4.140 4.140 4.060 0.080 RESID 93 (Y): CA 60.380 60.380 61.428 -1.048 RESID 93 (Y): CB 39.300 39.300 38.260 1.040 RESID 93 (Y): H 8.540 8.540 9.148 -0.608 RESID 94 (S): N 115.010 115.010 112.977 2.033 RESID 94 (S): HA 4.220 4.220 4.051 0.169 RESID 94 (S): CA 59.300 59.300 61.066 -1.766 RESID 94 (S): CB 63.660 63.660 62.665 0.995 RESID 94 (S): H 7.750 7.750 8.110 -0.360 RESID 95 (N): N 119.820 119.820 117.310 2.510 RESID 95 (N): HA 4.510 4.510 4.545 -0.035 RESID 95 (N): CA 53.880 53.880 55.583 -1.703 RESID 95 (N): CB 39.300 39.300 38.886 0.414 RESID 95 (N): H 7.780 7.780 7.892 -0.112 RESID 96 (E): N 119.820 119.820 117.301 2.519 RESID 96 (E): HA 4.096 4.096 4.182 -0.086 RESID 96 (E): CA 56.910 56.910 57.206 -0.296 RESID 96 (E): CB 30.220 30.220 29.485 0.735 RESID 96 (E): H 7.950 7.950 7.685 0.265 RESID 97 (Y): N 120.370 120.370 119.930 0.440 RESID 97 (Y): HA 4.620 4.620 4.152 0.468 RESID 97 (Y): CA 57.700 57.700 58.861 -1.161 RESID 97 (Y): CB 38.710 38.710 38.839 -0.129 RESID 97 (Y): H 8.070 8.070 8.331 -0.261 N HA C CA CB H RESID 3 (E): 2.160 0.026 ----- 0.584 0.330 0.237 RESID 4 (R): 1.824 -0.233 ----- 0.528 0.904 -0.257 RESID 5 (F): 0.773 0.019 ----- -0.059 -0.160 -0.398 RESID 6 (D): 1.554 0.284 ----- -0.655 -0.234 0.338 RESID 7 (C): -1.328 -0.454 ----- 0.307 4.857 0.146 RESID 8 (H): -0.054 -0.005 ----- -1.459 -0.656 -0.426 RESID 9 (H): 1.972 0.411 ----- 1.196 1.025 1.342 RESID 10 (C): 1.542 0.093 ----- 0.624 4.303 0.734 RESID 11 (N): -2.278 0.059 ----- 1.057 0.488 -0.950 RESID 12 (E): 2.531 -0.276 ----- 1.499 0.103 0.492 RESID 13 (S): -4.213 -0.418 ----- 0.270 0.228 -0.175 RESID 14 (L): 1.573 -0.024 ----- -1.827 0.643 1.207 RESID 15 (F): -0.280 -0.133 ----- 4.361 0.205 -0.646 RESID 16 (G): 3.809 ----- ----- 0.085 ----- 0.053 RESID 17 (K): -0.195 0.012 ----- -0.062 1.842 0.788 RESID 18 (K): -1.173 -0.062 ----- -0.600 -0.023 -0.380 RESID 19 (Y): 3.694 0.458 ----- -1.069 2.630 -0.259 RESID 20 (I): -0.472 -0.109 ----- -0.089 0.967 1.146 RESID 21 (L): -0.444 0.535 ----- -0.252 3.298 -0.019 RESID 22 (R): -2.174 0.029 ----- 1.243 0.482 0.036 RESID 23 (E): 4.597 -0.051 ----- 0.146 -0.348 0.564 RESID 24 (E): -3.478 -0.154 ----- 0.794 -0.235 -0.074 RESID 25 (S): 4.813 0.040 ----- 0.768 0.236 0.126 RESID 26 (P): ----- 0.127 ----- -1.453 0.954 ----- RESID 27 (Y): -5.738 0.938 ----- 1.500 0.094 0.034 RESID 28 (C): 3.468 0.164 ----- -0.226 1.386 1.546 RESID 29 (V): -4.684 -0.045 ----- 0.194 0.651 -0.606 RESID 30 (V): 1.253 0.276 ----- 0.384 1.126 -0.464 RESID 31 (C): 6.343 -0.090 ----- 1.539 3.945 1.458 RESID 32 (F): -0.255 0.083 ----- 0.685 0.863 1.207 RESID 33 (E): -0.425 -0.227 ----- -0.283 0.078 0.531 RESID 34 (T): -0.695 -0.284 ----- 0.258 0.485 -0.303 RESID 35 (L): -1.617 -0.278 ----- -0.734 -0.098 -0.238 RESID 36 (F): 1.000 0.131 ----- 0.435 2.290 1.048 RESID 37 (A): -1.827 -0.018 ----- 0.509 0.174 -0.763 RESID 38 (N): -0.291 -0.162 ----- -0.200 -0.817 0.556 RESID 39 (T): 0.235 -0.346 ----- -0.642 0.273 0.449 RESID 40 (C): -1.485 -0.169 ----- 1.210 5.021 -0.582 RESID 41 (E): 2.823 -0.143 ----- -0.516 1.082 0.182 RESID 42 (E): 1.699 0.216 ----- -0.036 1.037 0.384 RESID 43 (C): -0.918 0.371 ----- -1.236 2.093 0.174 RESID 44 (G): 3.609 ----- ----- 1.188 ----- -0.668 RESID 45 (K): -1.472 0.130 ----- 1.335 -1.018 0.247 RESID 46 (P): ----- -0.037 ----- -0.503 0.470 ----- RESID 47 (I): 2.119 -0.467 ----- 0.259 -0.246 -0.383 RESID 48 (G): 0.696 ----- ----- 0.559 ----- 0.243 RESID 49 (C): -3.639 -0.001 ----- 0.554 -0.338 0.532 RESID 50 (D): -1.943 -0.061 ----- -1.296 0.178 0.338 RESID 51 (C): 1.088 -0.117 ----- 1.400 -1.591 0.094 RESID 52 (K): 1.441 -0.174 ----- 1.208 2.036 0.149 RESID 53 (D): 0.268 -0.502 ----- 0.522 1.549 -0.273 RESID 54 (L): 5.462 -0.110 ----- -2.175 -2.181 -0.259 RESID 55 (S): -7.607 0.446 ----- -0.660 2.997 -0.253 RESID 56 (Y): -2.588 -0.020 ----- 0.074 -1.760 -0.407 RESID 57 (K): -2.119 -0.468 ----- 0.694 -2.618 0.185 RESID 58 (D): ----- -0.404 ----- -0.387 -0.415 -0.155 RESID 59 (R): 4.906 -0.260 ----- 1.411 0.160 0.006 RESID 60 (H): 0.527 -0.362 ----- -0.301 -0.816 0.219 RESID 61 (W): 1.528 1.141 ----- 0.299 1.211 0.061 RESID 62 (H): -3.963 -0.341 ----- 2.091 0.861 -0.724 RESID 63 (E): -3.276 -0.160 ----- 1.373 0.656 0.760 RESID 64 (A): -0.741 -0.207 ----- 1.073 -0.193 0.453 RESID 65 (C): -2.059 -0.266 ----- -0.729 5.402 -0.815 RESID 66 (F): -0.665 0.135 ----- -1.612 0.176 -0.585 RESID 67 (H): 0.327 -0.492 ----- -0.996 0.395 0.356 RESID 68 (C): 2.530 -0.938 ----- 1.560 1.452 0.186 RESID 69 (S): 5.452 -0.059 ----- 0.659 0.751 0.648 RESID 70 (Q): 3.128 0.126 ----- 0.641 0.898 0.864 RESID 71 (C): 2.441 -0.062 ----- 1.498 4.048 0.405 RESID 72 (R): -4.371 0.070 ----- 0.789 -0.870 -0.413 RESID 73 (N): 5.877 -0.022 ----- -0.140 -0.665 0.560 RESID 74 (S): -2.902 -0.815 ----- 1.026 0.434 0.196 RESID 75 (L): -1.198 -0.031 ----- -1.246 0.495 -0.057 RESID 76 (V): -2.859 -0.347 ----- 4.487 -4.073 -0.224 RESID 77 (D): -2.034 -0.231 ----- 0.331 -1.376 0.292 RESID 78 (K): -0.309 0.234 ----- 3.265 0.935 0.021 RESID 79 (P): ----- 0.250 ----- -0.447 0.321 ----- RESID 80 (F): -3.010 -0.138 ----- 1.027 0.512 0.364 RESID 81 (A): -0.371 -0.059 ----- 0.050 2.930 0.001 RESID 82 (A): -6.195 0.739 ----- -0.809 2.348 -0.354 RESID 83 (K): -2.492 -0.003 ----- 0.393 0.629 0.086 RESID 84 (E): 4.807 -0.294 ----- -0.361 -2.529 0.535 RESID 85 (D): 4.414 -0.161 ----- 1.289 -1.519 0.532 RESID 86 (Q): 2.352 -0.115 ----- 1.175 -0.907 0.609 RESID 87 (L): 1.909 -0.575 ----- 0.568 -1.852 0.009 RESID 88 (L): 3.640 0.915 ----- 0.498 -0.658 0.570 RESID 89 (C): 2.569 -0.049 ----- -1.600 2.770 0.411 RESID 90 (T): -6.776 -0.057 ----- -0.400 -0.003 -0.476 RESID 91 (D): 1.809 -0.137 ----- 0.364 0.617 -0.339 RESID 92 (C): 3.977 -0.318 ----- 2.267 4.090 0.649 RESID 93 (Y): -0.020 0.080 ----- -1.048 1.040 -0.608 RESID 94 (S): 2.033 0.169 ----- -1.766 0.995 -0.360 RESID 95 (N): 2.510 -0.035 ----- -1.703 0.414 -0.112 RESID 96 (E): 2.519 -0.086 ----- -0.296 0.735 0.265 RESID 97 (Y): 0.440 0.468 ----- -1.161 -0.129 -0.261 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 92 Average Difference: -0.253 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 99 Average Difference: 0.023 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 96 Average Difference: -0.254 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.768 ppm Count: 93 Average Difference: -0.626 +/- 1.662 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 93 Average Difference: -0.122 +/- 0.532 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.724 -2.154 RESID 2 (T): HA 4.240 4.240 4.137 0.103 RESID 2 (T): CA 62.130 62.130 63.914 -1.784 RESID 2 (T): CB 69.250 69.250 68.790 0.460 RESID 2 (T): H 8.090 8.090 8.222 -0.132 RESID 3 (E): N 122.880 122.880 119.858 3.022 RESID 3 (E): HA 4.280 4.280 4.345 -0.065 RESID 3 (E): CA 56.860 56.860 56.110 0.750 RESID 3 (E): CB 30.570 30.570 30.296 0.274 RESID 3 (E): H 8.280 8.280 8.010 0.270 RESID 4 (R): N 121.330 121.330 119.456 1.874 RESID 4 (R): HA 4.300 4.300 4.539 -0.239 RESID 4 (R): CA 55.870 55.870 55.225 0.645 RESID 4 (R): CB 31.640 31.640 30.625 1.015 RESID 4 (R): H 8.280 8.280 8.563 -0.283 RESID 5 (F): N 125.490 125.490 125.155 0.335 RESID 5 (F): HA 4.610 4.610 4.575 0.035 RESID 5 (F): CA 56.380 56.380 56.481 -0.101 RESID 5 (F): CB 39.560 39.560 39.678 -0.118 RESID 5 (F): H 8.290 8.290 8.732 -0.442 RESID 6 (D): N 123.260 123.260 121.563 1.697 RESID 6 (D): HA 5.045 5.045 4.765 0.280 RESID 6 (D): CA 52.180 52.180 53.069 -0.889 RESID 6 (D): CB 44.210 44.210 44.801 -0.591 RESID 6 (D): H 7.940 7.940 7.593 0.347 RESID 7 (C): N 121.440 121.440 122.663 -1.223 RESID 7 (C): HA 3.960 3.960 4.386 -0.426 RESID 7 (C): CA 59.820 59.820 59.517 0.303 RESID 7 (C): CB 30.950 30.950 26.252 4.698 RESID 7 (C): H 8.700 8.700 8.643 0.057 RESID 8 (H): N 129.390 129.390 130.174 -0.784 RESID 8 (H): HA 4.200 4.200 4.252 -0.052 RESID 8 (H): CA 58.240 58.240 59.706 -1.466 RESID 8 (H): CB 29.480 29.480 30.004 -0.524 RESID 8 (H): H 9.160 9.160 9.634 -0.474 RESID 9 (H): N 118.740 118.740 117.568 1.172 RESID 9 (H): HA 4.880 4.880 4.559 0.321 RESID 9 (H): CA 58.680 58.680 57.185 1.495 RESID 9 (H): CB 31.040 31.040 30.238 0.802 RESID 9 (H): H 9.270 9.270 8.011 1.259 RESID 10 (C): N 118.600 118.600 117.336 1.264 RESID 10 (C): HA 4.600 4.600 4.399 0.201 RESID 10 (C): CA 59.600 59.600 59.091 0.509 RESID 10 (C): CB 32.330 32.330 27.805 4.524 RESID 10 (C): H 8.550 8.550 7.828 0.722 RESID 11 (N): N 116.220 116.220 118.305 -2.085 RESID 11 (N): HA 4.410 4.410 4.356 0.054 RESID 11 (N): CA 55.640 55.640 54.608 1.032 RESID 11 (N): CB 38.200 38.200 37.761 0.439 RESID 11 (N): H 7.690 7.690 8.652 -0.962 RESID 12 (E): N 120.330 120.330 117.574 2.756 RESID 12 (E): HA 4.220 4.220 4.489 -0.269 RESID 12 (E): CA 56.700 56.700 55.352 1.348 RESID 12 (E): CB 30.910 30.910 30.662 0.248 RESID 12 (E): H 8.210 8.210 7.662 0.548 RESID 13 (S): N 116.190 116.190 119.668 -3.478 RESID 13 (S): HA 4.060 4.060 4.461 -0.401 RESID 13 (S): CA 59.350 59.350 58.682 0.668 RESID 13 (S): CB 63.820 63.820 63.575 0.245 RESID 13 (S): H 8.520 8.520 8.697 -0.177 RESID 14 (L): N 126.060 126.060 126.659 -0.599 RESID 14 (L): HA 4.310 4.310 4.341 -0.031 RESID 14 (L): CA 54.100 54.100 55.828 -1.728 RESID 14 (L): CB 42.200 42.200 41.620 0.580 RESID 14 (L): H 8.910 8.910 7.710 1.200 RESID 15 (F): N 120.660 120.660 121.219 -0.559 RESID 15 (F): HA 4.480 4.480 4.599 -0.119 RESID 15 (F): CA 60.400 60.400 56.624 3.776 RESID 15 (F): CB 38.130 38.130 38.030 0.100 RESID 15 (F): H 7.820 7.820 8.535 -0.715 RESID 16 (G): N 114.730 114.730 110.923 3.807 RESID 16 (G): CA 45.900 45.900 45.811 0.089 RESID 16 (G): H 8.860 8.860 8.806 0.054 RESID 17 (K): N 119.580 119.580 119.805 -0.225 RESID 17 (K): HA 4.480 4.480 4.478 0.002 RESID 17 (K): CA 54.460 54.460 54.553 -0.093 RESID 17 (K): CB 35.800 35.800 33.992 1.808 RESID 17 (K): H 8.030 8.030 7.261 0.769 RESID 18 (K): N 120.330 120.330 122.019 -1.689 RESID 18 (K): HA 4.280 4.280 4.331 -0.051 RESID 18 (K): CA 56.800 56.800 57.581 -0.781 RESID 18 (K): CB 33.010 33.010 33.039 -0.029 RESID 18 (K): H 8.190 8.190 8.543 -0.353 RESID 19 (Y): N 117.500 117.500 114.420 3.080 RESID 19 (Y): HA 5.240 5.240 4.781 0.459 RESID 19 (Y): CA 55.340 55.340 56.452 -1.112 RESID 19 (Y): CB 42.850 42.850 40.231 2.619 RESID 19 (Y): H 7.610 7.610 7.903 -0.293 RESID 20 (I): N 121.430 121.430 122.047 -0.617 RESID 20 (I): HA 4.137 4.137 4.228 -0.091 RESID 20 (I): CA 60.010 60.010 60.062 -0.052 RESID 20 (I): CB 41.570 41.570 40.524 1.046 RESID 20 (I): H 9.350 9.350 8.287 1.063 RESID 21 (L): N 126.720 126.720 126.849 -0.129 RESID 21 (L): HA 5.090 5.090 4.515 0.575 RESID 21 (L): CA 54.020 54.020 54.344 -0.324 RESID 21 (L): CB 43.720 43.720 40.575 3.146 RESID 21 (L): H 8.530 8.530 8.507 0.023 RESID 22 (R): N 123.930 123.930 126.471 -2.541 RESID 22 (R): HA 4.440 4.440 4.481 -0.041 RESID 22 (R): CA 55.600 55.600 53.881 1.719 RESID 22 (R): CB 32.280 32.280 31.727 0.553 RESID 22 (R): H 9.080 9.080 9.138 -0.058 RESID 23 (E): N 128.500 128.500 124.197 4.303 RESID 23 (E): HA 3.840 3.840 3.863 -0.023 RESID 23 (E): CA 58.030 58.030 57.822 0.208 RESID 23 (E): CB 27.200 27.200 27.490 -0.290 RESID 23 (E): H 9.610 9.610 9.048 0.562 RESID 24 (E): N 110.300 110.300 113.359 -3.059 RESID 24 (E): HA 3.780 3.780 3.922 -0.142 RESID 24 (E): CA 58.320 58.320 57.480 0.840 RESID 24 (E): CB 28.220 28.220 28.285 -0.065 RESID 24 (E): H 8.660 8.660 8.712 -0.052 RESID 25 (S): N 117.700 117.700 112.472 5.228 RESID 25 (S): HA 4.890 4.890 4.794 0.096 RESID 25 (S): CA 56.540 56.540 55.659 0.881 RESID 25 (S): CB 64.720 64.720 65.601 -0.881 RESID 25 (S): H 7.900 7.900 7.781 0.119 RESID 26 (P): HA 4.995 4.995 4.814 0.181 RESID 26 (P): CA 61.750 61.750 63.144 -1.394 RESID 26 (P): CB 32.660 32.660 31.778 0.882 RESID 27 (Y): N 118.100 118.100 124.032 -5.932 RESID 27 (Y): HA 5.910 5.910 4.981 0.929 RESID 27 (Y): CA 56.830 56.830 55.158 1.672 RESID 27 (Y): CB 42.810 42.810 42.588 0.222 RESID 27 (Y): H 9.040 9.040 8.756 0.284 RESID 28 (C): N 122.230 122.230 119.826 2.404 RESID 28 (C): HA 4.850 4.850 4.654 0.196 RESID 28 (C): CA 58.110 58.110 58.510 -0.399 RESID 28 (C): CB 30.530 30.530 29.072 1.458 RESID 28 (C): H 9.850 9.850 8.359 1.491 RESID 29 (V): N 118.200 118.200 122.322 -4.122 RESID 29 (V): HA 3.650 3.650 3.799 -0.149 RESID 29 (V): CA 67.400 67.400 66.475 0.925 RESID 29 (V): CB 31.860 31.860 31.074 0.786 RESID 29 (V): H 8.430 8.430 8.945 -0.515 RESID 30 (V): N 119.570 119.570 118.762 0.808 RESID 30 (V): HA 3.860 3.860 3.672 0.188 RESID 30 (V): CA 66.450 66.450 66.010 0.440 RESID 30 (V): CB 31.540 31.540 30.617 0.923 RESID 30 (V): H 7.700 7.700 7.969 -0.269 RESID 31 (C): N 125.890 125.890 119.583 6.307 RESID 31 (C): HA 3.830 3.830 3.925 -0.095 RESID 31 (C): CA 65.850 65.850 64.289 1.561 RESID 31 (C): CB 29.510 29.510 25.589 3.921 RESID 31 (C): H 9.050 9.050 7.570 1.480 RESID 32 (F): N 119.000 119.000 119.275 -0.275 RESID 32 (F): HA 3.780 3.780 3.767 0.013 RESID 32 (F): CA 62.610 62.610 61.916 0.694 RESID 32 (F): CB 39.920 39.920 39.107 0.813 RESID 32 (F): H 9.080 9.080 7.907 1.173 RESID 33 (E): N 117.470 117.470 118.202 -0.732 RESID 33 (E): HA 3.760 3.760 4.017 -0.257 RESID 33 (E): CA 59.210 59.210 59.357 -0.147 RESID 33 (E): CB 29.480 29.480 29.441 0.039 RESID 33 (E): H 8.510 8.510 8.011 0.499 RESID 34 (T): N 114.140 114.140 115.057 -0.917 RESID 34 (T): HA 3.730 3.730 3.923 -0.193 RESID 34 (T): CA 65.890 65.890 66.085 -0.195 RESID 34 (T): CB 69.210 69.210 68.794 0.416 RESID 34 (T): H 7.880 7.880 8.210 -0.330 RESID 35 (L): N 117.980 117.980 119.442 -1.462 RESID 35 (L): HA 3.650 3.650 3.918 -0.268 RESID 35 (L): CA 56.860 56.860 57.500 -0.640 RESID 35 (L): CB 41.870 41.870 41.998 -0.128 RESID 35 (L): H 7.660 7.660 7.813 -0.153 RESID 36 (F): N 113.900 113.900 113.965 -0.065 RESID 36 (F): HA 4.597 4.597 4.424 0.173 RESID 36 (F): CA 56.860 56.860 56.350 0.510 RESID 36 (F): CB 40.570 40.570 38.139 2.431 RESID 36 (F): H 7.730 7.730 6.566 1.163 RESID 37 (A): N 121.920 121.920 123.429 -1.509 RESID 37 (A): HA 4.070 4.070 4.056 0.014 RESID 37 (A): CA 52.900 52.900 52.497 0.403 RESID 37 (A): CB 19.770 19.770 19.641 0.129 RESID 37 (A): H 7.090 7.090 7.865 -0.775 RESID 38 (N): N 119.230 119.230 118.994 0.236 RESID 38 (N): HA 4.450 4.450 4.643 -0.193 RESID 38 (N): CA 52.850 52.850 52.716 0.134 RESID 38 (N): CB 38.950 38.950 40.014 -1.064 RESID 38 (N): H 8.790 8.790 8.276 0.514 RESID 39 (T): N 116.330 116.330 115.664 0.666 RESID 39 (T): HA 3.990 3.990 4.323 -0.333 RESID 39 (T): CA 62.130 62.130 63.059 -0.929 RESID 39 (T): CB 69.920 69.920 69.638 0.282 RESID 39 (T): H 8.540 8.540 8.197 0.343 RESID 40 (C): N 126.950 126.950 128.213 -1.263 RESID 40 (C): HA 4.300 4.300 4.473 -0.173 RESID 40 (C): CA 58.350 58.350 57.182 1.168 RESID 40 (C): CB 31.600 31.600 26.619 4.981 RESID 40 (C): H 7.940 7.940 8.457 -0.517 RESID 41 (E): N 130.560 130.560 127.618 2.942 RESID 41 (E): HA 3.690 3.690 3.848 -0.158 RESID 41 (E): CA 58.600 58.600 59.128 -0.528 RESID 41 (E): CB 30.460 30.460 29.434 1.026 RESID 41 (E): H 8.810 8.810 8.686 0.124 RESID 42 (E): N 119.680 119.680 118.165 1.515 RESID 42 (E): HA 4.570 4.570 4.335 0.235 RESID 42 (E): CA 58.000 58.000 58.134 -0.134 RESID 42 (E): CB 31.680 31.680 30.586 1.094 RESID 42 (E): H 8.500 8.500 8.129 0.371 RESID 43 (C): N 115.600 115.600 116.177 -0.577 RESID 43 (C): HA 5.010 5.010 4.673 0.337 RESID 43 (C): CA 58.810 58.810 59.711 -0.901 RESID 43 (C): CB 31.580 31.580 29.170 2.410 RESID 43 (C): H 8.120 8.120 8.062 0.058 RESID 44 (G): N 112.100 112.100 107.204 4.896 RESID 44 (G): CA 46.420 46.420 45.275 1.145 RESID 44 (G): H 7.900 7.900 8.585 -0.685 RESID 45 (K): N 121.210 121.210 121.733 -0.523 RESID 45 (K): HA 4.840 4.840 4.665 0.175 RESID 45 (K): CA 54.360 54.360 52.782 1.578 RESID 45 (K): CB 32.430 32.430 32.767 -0.337 RESID 45 (K): H 8.180 8.180 7.839 0.341 RESID 46 (P): HA 4.477 4.477 4.549 -0.072 RESID 46 (P): CA 62.700 62.700 62.985 -0.285 RESID 46 (P): CB 32.490 32.490 32.060 0.430 RESID 47 (I): N 125.280 125.280 123.141 2.139 RESID 47 (I): HA 3.830 3.830 4.307 -0.477 RESID 47 (I): CA 61.040 61.040 60.791 0.249 RESID 47 (I): CB 37.440 37.440 37.648 -0.208 RESID 47 (I): H 8.540 8.540 8.867 -0.327 RESID 48 (G): N 114.120 114.120 113.948 0.172 RESID 48 (G): CA 45.240 45.240 44.191 1.049 RESID 48 (G): H 8.660 8.660 8.447 0.213 RESID 49 (C): N 117.140 117.140 116.978 0.162 RESID 49 (C): HA 4.280 4.280 4.395 -0.115 RESID 49 (C): CA 60.880 60.880 59.153 1.727 RESID 49 (C): CB 27.650 27.650 27.865 -0.215 RESID 49 (C): H 9.210 9.210 8.522 0.688 RESID 50 (D): N 119.300 119.300 120.737 -1.437 RESID 50 (D): HA 4.620 4.620 4.618 0.002 RESID 50 (D): CA 54.160 54.160 55.027 -0.867 RESID 50 (D): CB 40.380 40.380 40.605 -0.225 RESID 50 (D): H 8.800 8.800 8.391 0.409 RESID 51 (C): N 118.150 118.150 116.882 1.268 RESID 51 (C): HA 4.620 4.620 4.737 -0.117 RESID 51 (C): CA 58.030 58.030 57.087 0.943 RESID 51 (C): CB 30.090 30.090 32.314 -2.224 RESID 51 (C): H 7.590 7.590 7.427 0.163 RESID 52 (K): N 123.800 123.800 122.708 1.092 RESID 52 (K): HA 4.180 4.180 4.272 -0.092 RESID 52 (K): CA 57.240 57.240 56.931 0.309 RESID 52 (K): CB 33.030 33.030 31.855 1.175 RESID 52 (K): H 8.600 8.600 8.588 0.012 RESID 53 (D): N 124.900 124.900 124.244 0.656 RESID 53 (D): HA 4.230 4.230 4.755 -0.525 RESID 53 (D): CA 53.130 53.130 52.880 0.250 RESID 53 (D): CB 42.230 42.230 41.330 0.900 RESID 53 (D): H 8.250 8.250 8.432 -0.182 RESID 54 (L): N 130.160 130.160 124.741 5.419 RESID 54 (L): HA 4.440 4.440 4.739 -0.299 RESID 54 (L): CA 53.340 53.340 54.477 -1.137 RESID 54 (L): CB 41.170 41.170 43.473 -2.303 RESID 54 (L): H 8.670 8.670 9.013 -0.343 RESID 55 (S): N 113.820 113.820 121.271 -7.451 RESID 55 (S): HA 5.580 5.580 5.146 0.434 RESID 55 (S): CA 55.850 55.850 56.643 -0.793 RESID 55 (S): CB 67.300 67.300 64.618 2.683 RESID 55 (S): H 8.160 8.160 8.620 -0.460 RESID 56 (Y): N 122.610 122.610 126.068 -3.458 RESID 56 (Y): HA 4.620 4.620 4.633 -0.013 RESID 56 (Y): CA 58.810 58.810 58.630 0.180 RESID 56 (Y): CB 41.000 41.000 41.739 -0.738 RESID 56 (Y): H 8.450 8.450 8.723 -0.273 RESID 57 (K): N 126.020 126.020 129.440 -3.420 RESID 57 (K): HA 3.470 3.470 3.874 -0.404 RESID 57 (K): CA 58.100 58.100 57.143 0.957 RESID 57 (K): CB 29.480 29.480 32.065 -2.585 RESID 57 (K): H 8.920 8.920 8.580 0.340 RESID 58 (D): HA 3.830 3.830 4.204 -0.374 RESID 58 (D): CA 54.900 54.900 55.389 -0.489 RESID 58 (D): CB 40.080 40.080 40.609 -0.529 RESID 58 (D): H 8.400 8.400 8.609 -0.209 RESID 59 (R): N 121.190 121.190 116.012 5.178 RESID 59 (R): HA 4.250 4.250 4.476 -0.226 RESID 59 (R): CA 55.580 55.580 54.100 1.480 RESID 59 (R): CB 33.460 33.460 33.316 0.144 RESID 59 (R): H 7.980 7.980 7.279 0.701 RESID 60 (H): N 118.420 118.420 117.692 0.728 RESID 60 (H): HA 5.270 5.270 5.646 -0.376 RESID 60 (H): CA 55.010 55.010 55.096 -0.086 RESID 60 (H): CB 32.380 32.380 33.376 -0.996 RESID 60 (H): H 8.350 8.350 8.064 0.286 RESID 61 (W): N 119.990 119.990 118.455 1.535 RESID 61 (W): HA 5.930 5.930 4.799 1.131 RESID 61 (W): CA 57.400 57.400 57.099 0.301 RESID 61 (W): CB 35.380 35.380 34.207 1.173 RESID 61 (W): H 9.310 9.310 9.259 0.051 RESID 62 (H): N 117.270 117.270 121.511 -4.241 RESID 62 (H): HA 4.600 4.600 4.881 -0.281 RESID 62 (H): CA 59.210 59.210 57.285 1.925 RESID 62 (H): CB 31.200 31.200 30.403 0.797 RESID 62 (H): H 8.430 8.430 9.114 -0.684 RESID 63 (E): N 124.640 124.640 128.783 -4.143 RESID 63 (E): HA 3.827 3.827 3.982 -0.155 RESID 63 (E): CA 61.020 61.020 59.545 1.475 RESID 63 (E): CB 30.310 30.310 29.658 0.652 RESID 63 (E): H 9.040 9.040 8.449 0.591 RESID 64 (A): N 117.050 117.050 117.896 -0.846 RESID 64 (A): HA 4.230 4.230 4.227 0.003 RESID 64 (A): CA 54.000 54.000 53.094 0.906 RESID 64 (A): CB 18.880 18.880 19.154 -0.274 RESID 64 (A): H 8.680 8.680 8.310 0.370 RESID 65 (C): N 115.380 115.380 116.845 -1.465 RESID 65 (C): HA 4.295 4.295 4.015 0.280 RESID 65 (C): CA 59.850 59.850 60.185 -0.335 RESID 65 (C): CB 32.840 32.840 27.070 5.769 RESID 65 (C): H 7.490 7.490 8.097 -0.607 RESID 66 (F): N 122.020 122.020 123.135 -1.115 RESID 66 (F): HA 3.890 3.890 3.897 -0.007 RESID 66 (F): CA 57.010 57.010 58.480 -1.470 RESID 66 (F): CB 38.070 38.070 38.180 -0.110 RESID 66 (F): H 7.110 7.110 7.599 -0.489 RESID 67 (H): N 121.280 121.280 121.995 -0.715 RESID 67 (H): HA 4.720 4.720 5.284 -0.564 RESID 67 (H): CA 52.730 52.730 52.809 -0.079 RESID 67 (H): CB 32.230 32.230 30.810 1.420 RESID 67 (H): H 7.380 7.380 7.809 -0.429 RESID 68 (C): N 121.590 121.590 118.852 2.738 RESID 68 (C): HA 3.960 3.960 4.948 -0.988 RESID 68 (C): CA 59.790 59.790 57.885 1.905 RESID 68 (C): CB 31.200 31.200 29.294 1.906 RESID 68 (C): H 8.530 8.530 8.383 0.147 RESID 69 (S): N 126.530 126.530 120.138 6.392 RESID 69 (S): HA 4.310 4.310 4.070 0.240 RESID 69 (S): CA 61.760 61.760 60.774 0.986 RESID 69 (S): CB 64.040 64.040 63.341 0.699 RESID 69 (S): H 9.460 9.460 8.766 0.694 RESID 70 (Q): N 122.370 122.370 118.526 3.844 RESID 70 (Q): HA 4.510 4.510 4.424 0.086 RESID 70 (Q): CA 57.840 57.840 57.228 0.612 RESID 70 (Q): CB 30.430 30.430 29.974 0.456 RESID 70 (Q): H 8.980 8.980 7.831 1.149 RESID 71 (C): N 118.860 118.860 116.807 2.053 RESID 71 (C): HA 4.720 4.720 4.686 0.034 RESID 71 (C): CA 59.770 59.770 58.246 1.524 RESID 71 (C): CB 31.910 31.910 28.173 3.737 RESID 71 (C): H 8.220 8.220 7.715 0.505 RESID 72 (R): N 114.380 114.380 115.727 -1.347 RESID 72 (R): HA 3.965 3.965 3.760 0.205 RESID 72 (R): CA 58.030 58.030 57.220 0.810 RESID 72 (R): CB 27.720 27.720 26.988 0.732 RESID 72 (R): H 7.380 7.380 7.749 -0.369 RESID 73 (N): N 121.480 121.480 116.434 5.046 RESID 73 (N): HA 4.630 4.630 4.646 -0.016 RESID 73 (N): CA 54.110 54.110 54.036 0.074 RESID 73 (N): CB 38.870 38.870 39.607 -0.737 RESID 73 (N): H 8.722 8.722 8.152 0.570 RESID 74 (S): N 114.710 114.710 117.645 -2.935 RESID 74 (S): HA 4.060 4.060 4.822 -0.762 RESID 74 (S): CA 59.357 59.357 58.049 1.308 RESID 74 (S): CB 63.300 63.300 62.718 0.582 RESID 74 (S): H 8.690 8.690 8.505 0.185 RESID 75 (L): N 125.757 125.757 127.024 -1.267 RESID 75 (L): HA 4.280 4.280 4.294 -0.014 RESID 75 (L): CA 53.510 53.510 54.811 -1.301 RESID 75 (L): CB 42.200 42.200 41.765 0.435 RESID 75 (L): H 7.970 7.970 8.056 -0.086 RESID 76 (V): N 120.860 120.860 124.365 -3.505 RESID 76 (V): HA 3.570 3.570 3.929 -0.359 RESID 76 (V): CA 65.420 65.420 60.923 4.497 RESID 76 (V): CB 31.540 31.540 34.824 -3.284 RESID 76 (V): H 7.830 7.830 8.048 -0.218 RESID 77 (D): N 122.360 122.360 121.990 0.370 RESID 77 (D): HA 4.230 4.230 4.444 -0.214 RESID 77 (D): CA 56.200 56.200 55.796 0.404 RESID 77 (D): CB 39.380 39.380 40.309 -0.929 RESID 77 (D): H 8.910 8.910 8.470 0.440 RESID 78 (K): N 118.100 118.100 119.023 -0.923 RESID 78 (K): HA 4.870 4.870 4.616 0.254 RESID 78 (K): CA 56.960 56.960 53.495 3.465 RESID 78 (K): CB 34.680 34.680 33.859 0.820 RESID 78 (K): H 7.660 7.660 7.611 0.049 RESID 79 (P): HA 4.460 4.460 4.228 0.232 RESID 79 (P): CA 62.520 62.520 62.917 -0.397 RESID 79 (P): CB 32.160 32.160 31.896 0.264 RESID 80 (F): N 114.050 114.050 117.095 -3.045 RESID 80 (F): HA 4.910 4.910 5.042 -0.132 RESID 80 (F): CA 56.060 56.060 55.176 0.884 RESID 80 (F): CB 42.410 42.410 41.895 0.515 RESID 80 (F): H 7.510 7.510 7.236 0.274 RESID 81 (A): N 123.290 123.290 123.493 -0.203 RESID 81 (A): HA 4.310 4.310 4.367 -0.057 RESID 81 (A): CA 50.450 50.450 50.412 0.038 RESID 81 (A): CB 21.920 21.920 18.893 3.027 RESID 81 (A): H 9.030 9.030 8.924 0.106 RESID 82 (A): N 122.490 122.490 128.363 -5.873 RESID 82 (A): HA 5.110 5.110 4.392 0.718 RESID 82 (A): CA 51.100 51.100 51.933 -0.833 RESID 82 (A): CB 21.130 21.130 18.814 2.316 RESID 82 (A): H 8.240 8.240 8.592 -0.352 RESID 83 (K): N 123.580 123.580 125.912 -2.332 RESID 83 (K): HA 4.490 4.490 4.465 0.025 RESID 83 (K): CA 55.800 55.800 55.584 0.216 RESID 83 (K): CB 34.720 34.720 34.108 0.612 RESID 83 (K): H 8.400 8.400 8.294 0.106 RESID 84 (E): N 125.470 125.470 120.093 5.377 RESID 84 (E): HA 3.820 3.820 4.120 -0.300 RESID 84 (E): CA 58.620 58.620 59.129 -0.509 RESID 84 (E): CB 27.210 27.210 29.561 -2.351 RESID 84 (E): H 9.320 9.320 8.659 0.661 RESID 85 (D): N 118.550 118.550 114.189 4.361 RESID 85 (D): HA 4.600 4.600 4.746 -0.146 RESID 85 (D): CA 55.400 55.400 54.043 1.357 RESID 85 (D): CB 40.400 40.400 42.069 -1.669 RESID 85 (D): H 8.730 8.730 8.219 0.511 RESID 86 (Q): N 119.050 119.050 116.603 2.447 RESID 86 (Q): HA 4.540 4.540 4.486 0.054 RESID 86 (Q): CA 55.100 55.100 53.919 1.181 RESID 86 (Q): CB 31.110 31.110 31.445 -0.335 RESID 86 (Q): H 8.170 8.170 7.658 0.512 RESID 87 (L): N 123.110 123.110 121.392 1.718 RESID 87 (L): HA 4.620 4.620 5.191 -0.571 RESID 87 (L): CA 54.520 54.520 54.037 0.483 RESID 87 (L): CB 42.700 42.700 44.546 -1.846 RESID 87 (L): H 8.490 8.490 8.510 -0.020 RESID 88 (L): N 123.690 123.690 120.291 3.399 RESID 88 (L): HA 5.880 5.880 4.953 0.927 RESID 88 (L): CA 53.340 53.340 52.769 0.571 RESID 88 (L): CB 47.190 47.190 47.754 -0.564 RESID 88 (L): H 8.930 8.930 8.248 0.682 RESID 89 (C): N 122.270 122.270 118.958 3.312 RESID 89 (C): HA 4.780 4.780 4.848 -0.068 RESID 89 (C): CA 57.640 57.640 59.193 -1.553 RESID 89 (C): CB 30.940 30.940 28.017 2.923 RESID 89 (C): H 9.430 9.430 9.095 0.335 RESID 90 (T): N 110.620 110.620 115.718 -5.098 RESID 90 (T): HA 3.900 3.900 3.953 -0.053 RESID 90 (T): CA 65.460 65.460 65.476 -0.016 RESID 90 (T): CB 68.670 68.670 68.759 -0.089 RESID 90 (T): H 8.410 8.410 8.813 -0.403 RESID 91 (D): N 123.470 123.470 121.097 2.373 RESID 91 (D): HA 4.490 4.490 4.626 -0.136 RESID 91 (D): CA 57.810 57.810 57.010 0.800 RESID 91 (D): CB 41.160 41.160 40.440 0.720 RESID 91 (D): H 8.150 8.150 8.192 -0.042 RESID 92 (C): N 123.800 123.800 119.691 4.109 RESID 92 (C): HA 3.970 3.970 4.375 -0.405 RESID 92 (C): CA 64.100 64.100 61.346 2.755 RESID 92 (C): CB 30.090 30.090 26.141 3.949 RESID 92 (C): H 8.580 8.580 7.838 0.742 RESID 93 (Y): N 120.730 120.730 121.125 -0.395 RESID 93 (Y): HA 4.140 4.140 4.101 0.039 RESID 93 (Y): CA 60.380 60.380 61.191 -0.810 RESID 93 (Y): CB 39.300 39.300 38.044 1.256 RESID 93 (Y): H 8.540 8.540 9.105 -0.565 RESID 94 (S): N 115.010 115.010 113.267 1.743 RESID 94 (S): HA 4.220 4.220 4.140 0.080 RESID 94 (S): CA 59.300 59.300 61.105 -1.806 RESID 94 (S): CB 63.660 63.660 62.753 0.907 RESID 94 (S): H 7.750 7.750 8.093 -0.343 RESID 95 (N): N 119.820 119.820 118.533 1.287 RESID 95 (N): HA 4.510 4.510 4.563 -0.053 RESID 95 (N): CA 53.880 53.880 55.434 -1.554 RESID 95 (N): CB 39.300 39.300 38.773 0.527 RESID 95 (N): H 7.780 7.780 7.943 -0.163 RESID 96 (E): N 119.820 119.820 118.207 1.613 RESID 96 (E): HA 4.096 4.096 4.135 -0.039 RESID 96 (E): CA 56.910 56.910 57.460 -0.550 RESID 96 (E): CB 30.220 30.220 29.742 0.478 RESID 96 (E): H 7.950 7.950 7.801 0.149 RESID 97 (Y): N 120.370 120.370 120.629 -0.259 RESID 97 (Y): HA 4.620 4.620 4.194 0.426 RESID 97 (Y): CA 57.700 57.700 59.667 -1.967 RESID 97 (Y): CB 38.710 38.710 38.684 0.026 RESID 97 (Y): H 8.070 8.070 8.089 -0.019 N HA C CA CB H RESID 3 (E): 3.022 -0.065 ----- 0.750 0.274 0.270 RESID 4 (R): 1.874 -0.239 ----- 0.645 1.015 -0.283 RESID 5 (F): 0.335 0.035 ----- -0.101 -0.118 -0.442 RESID 6 (D): 1.697 0.280 ----- -0.889 -0.591 0.347 RESID 7 (C): -1.223 -0.426 ----- 0.303 4.698 0.057 RESID 8 (H): -0.784 -0.052 ----- -1.466 -0.524 -0.474 RESID 9 (H): 1.172 0.321 ----- 1.495 0.802 1.259 RESID 10 (C): 1.264 0.201 ----- 0.509 4.524 0.722 RESID 11 (N): -2.085 0.054 ----- 1.032 0.439 -0.962 RESID 12 (E): 2.756 -0.269 ----- 1.348 0.248 0.548 RESID 13 (S): -3.478 -0.401 ----- 0.668 0.245 -0.177 RESID 14 (L): -0.599 -0.031 ----- -1.728 0.580 1.200 RESID 15 (F): -0.559 -0.119 ----- 3.776 0.100 -0.715 RESID 16 (G): 3.807 ----- ----- 0.089 ----- 0.054 RESID 17 (K): -0.225 0.002 ----- -0.093 1.808 0.769 RESID 18 (K): -1.689 -0.051 ----- -0.781 -0.029 -0.353 RESID 19 (Y): 3.080 0.459 ----- -1.112 2.619 -0.293 RESID 20 (I): -0.617 -0.091 ----- -0.052 1.046 1.063 RESID 21 (L): -0.129 0.575 ----- -0.324 3.146 0.023 RESID 22 (R): -2.541 -0.041 ----- 1.719 0.553 -0.058 RESID 23 (E): 4.303 -0.023 ----- 0.208 -0.290 0.562 RESID 24 (E): -3.059 -0.142 ----- 0.840 -0.065 -0.052 RESID 25 (S): 5.228 0.096 ----- 0.881 -0.881 0.119 RESID 26 (P): ----- 0.181 ----- -1.394 0.882 ----- RESID 27 (Y): -5.932 0.929 ----- 1.672 0.222 0.284 RESID 28 (C): 2.404 0.196 ----- -0.399 1.458 1.491 RESID 29 (V): -4.122 -0.149 ----- 0.925 0.786 -0.515 RESID 30 (V): 0.808 0.188 ----- 0.440 0.923 -0.269 RESID 31 (C): 6.307 -0.095 ----- 1.561 3.921 1.480 RESID 32 (F): -0.275 0.013 ----- 0.694 0.813 1.173 RESID 33 (E): -0.732 -0.257 ----- -0.147 0.039 0.499 RESID 34 (T): -0.917 -0.193 ----- -0.195 0.416 -0.330 RESID 35 (L): -1.462 -0.268 ----- -0.640 -0.128 -0.153 RESID 36 (F): -0.065 0.173 ----- 0.510 2.431 1.163 RESID 37 (A): -1.509 0.014 ----- 0.403 0.129 -0.775 RESID 38 (N): 0.236 -0.193 ----- 0.134 -1.064 0.514 RESID 39 (T): 0.666 -0.333 ----- -0.929 0.282 0.343 RESID 40 (C): -1.263 -0.173 ----- 1.168 4.981 -0.517 RESID 41 (E): 2.942 -0.158 ----- -0.528 1.026 0.124 RESID 42 (E): 1.515 0.235 ----- -0.134 1.094 0.371 RESID 43 (C): -0.577 0.337 ----- -0.901 2.410 0.058 RESID 44 (G): 4.896 ----- ----- 1.145 ----- -0.685 RESID 45 (K): -0.523 0.175 ----- 1.578 -0.337 0.341 RESID 46 (P): ----- -0.072 ----- -0.285 0.430 ----- RESID 47 (I): 2.139 -0.477 ----- 0.249 -0.208 -0.327 RESID 48 (G): 0.172 ----- ----- 1.049 ----- 0.213 RESID 49 (C): 0.162 -0.115 ----- 1.727 -0.215 0.688 RESID 50 (D): -1.437 0.002 ----- -0.867 -0.225 0.409 RESID 51 (C): 1.268 -0.117 ----- 0.943 -2.224 0.163 RESID 52 (K): 1.092 -0.092 ----- 0.309 1.175 0.012 RESID 53 (D): 0.656 -0.525 ----- 0.250 0.900 -0.182 RESID 54 (L): 5.419 -0.299 ----- -1.137 -2.303 -0.343 RESID 55 (S): -7.451 0.434 ----- -0.793 2.683 -0.460 RESID 56 (Y): -3.458 -0.013 ----- 0.180 -0.738 -0.273 RESID 57 (K): -3.420 -0.404 ----- 0.957 -2.585 0.340 RESID 58 (D): ----- -0.374 ----- -0.489 -0.529 -0.209 RESID 59 (R): 5.178 -0.226 ----- 1.480 0.144 0.701 RESID 60 (H): 0.728 -0.376 ----- -0.086 -0.996 0.286 RESID 61 (W): 1.535 1.131 ----- 0.301 1.173 0.051 RESID 62 (H): -4.241 -0.281 ----- 1.925 0.797 -0.684 RESID 63 (E): -4.143 -0.155 ----- 1.475 0.652 0.591 RESID 64 (A): -0.846 0.003 ----- 0.906 -0.274 0.370 RESID 65 (C): -1.465 0.280 ----- -0.335 5.769 -0.607 RESID 66 (F): -1.115 -0.007 ----- -1.470 -0.110 -0.489 RESID 67 (H): -0.715 -0.564 ----- -0.079 1.420 -0.429 RESID 68 (C): 2.738 -0.988 ----- 1.905 1.906 0.147 RESID 69 (S): 6.392 0.240 ----- 0.986 0.699 0.694 RESID 70 (Q): 3.844 0.086 ----- 0.612 0.456 1.149 RESID 71 (C): 2.053 0.034 ----- 1.524 3.737 0.505 RESID 72 (R): -1.347 0.205 ----- 0.810 0.732 -0.369 RESID 73 (N): 5.046 -0.016 ----- 0.074 -0.737 0.570 RESID 74 (S): -2.935 -0.762 ----- 1.308 0.582 0.185 RESID 75 (L): -1.267 -0.014 ----- -1.301 0.435 -0.086 RESID 76 (V): -3.505 -0.359 ----- 4.497 -3.284 -0.218 RESID 77 (D): 0.370 -0.214 ----- 0.404 -0.929 0.440 RESID 78 (K): -0.923 0.254 ----- 3.465 0.820 0.049 RESID 79 (P): ----- 0.232 ----- -0.397 0.264 ----- RESID 80 (F): -3.045 -0.132 ----- 0.884 0.515 0.274 RESID 81 (A): -0.203 -0.057 ----- 0.038 3.027 0.106 RESID 82 (A): -5.873 0.718 ----- -0.833 2.316 -0.352 RESID 83 (K): -2.332 0.025 ----- 0.216 0.612 0.106 RESID 84 (E): 5.377 -0.300 ----- -0.509 -2.351 0.661 RESID 85 (D): 4.361 -0.146 ----- 1.357 -1.669 0.511 RESID 86 (Q): 2.447 0.054 ----- 1.181 -0.335 0.512 RESID 87 (L): 1.718 -0.571 ----- 0.483 -1.846 -0.020 RESID 88 (L): 3.399 0.927 ----- 0.571 -0.564 0.682 RESID 89 (C): 3.312 -0.068 ----- -1.553 2.923 0.335 RESID 90 (T): -5.098 -0.053 ----- -0.016 -0.089 -0.403 RESID 91 (D): 2.373 -0.136 ----- 0.800 0.720 -0.042 RESID 92 (C): 4.109 -0.405 ----- 2.755 3.949 0.742 RESID 93 (Y): -0.395 0.039 ----- -0.810 1.256 -0.565 RESID 94 (S): 1.743 0.080 ----- -1.806 0.907 -0.343 RESID 95 (N): 1.287 -0.053 ----- -1.554 0.527 -0.163 RESID 96 (E): 1.613 -0.039 ----- -0.550 0.478 0.149 RESID 97 (Y): -0.259 0.426 ----- -1.967 0.026 -0.019 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 92 Average Difference: -0.292 +/- 2.897 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 99 Average Difference: 0.019 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 96 Average Difference: -0.309 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.742 ppm Count: 93 Average Difference: -0.647 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 93 Average Difference: -0.137 +/- 0.532 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.306 -2.736 RESID 2 (T): HA 4.240 4.240 4.476 -0.236 RESID 2 (T): CA 62.130 62.130 62.356 -0.226 RESID 2 (T): CB 69.250 69.250 69.379 -0.129 RESID 2 (T): H 8.090 8.090 8.357 -0.267 RESID 3 (E): N 122.880 122.880 121.271 1.609 RESID 3 (E): HA 4.280 4.280 4.154 0.126 RESID 3 (E): CA 56.860 56.860 56.798 0.062 RESID 3 (E): CB 30.570 30.570 30.294 0.276 RESID 3 (E): H 8.280 8.280 8.098 0.182 RESID 4 (R): N 121.330 121.330 119.787 1.543 RESID 4 (R): HA 4.300 4.300 4.543 -0.243 RESID 4 (R): CA 55.870 55.870 55.261 0.609 RESID 4 (R): CB 31.640 31.640 30.817 0.823 RESID 4 (R): H 8.280 8.280 8.536 -0.256 RESID 5 (F): N 125.490 125.490 124.835 0.655 RESID 5 (F): HA 4.610 4.610 4.573 0.037 RESID 5 (F): CA 56.380 56.380 56.823 -0.443 RESID 5 (F): CB 39.560 39.560 39.824 -0.264 RESID 5 (F): H 8.290 8.290 8.722 -0.432 RESID 6 (D): N 123.260 123.260 121.390 1.870 RESID 6 (D): HA 5.045 5.045 4.755 0.290 RESID 6 (D): CA 52.180 52.180 53.141 -0.961 RESID 6 (D): CB 44.210 44.210 44.975 -0.765 RESID 6 (D): H 7.940 7.940 7.575 0.365 RESID 7 (C): N 121.440 121.440 122.524 -1.084 RESID 7 (C): HA 3.960 3.960 4.450 -0.490 RESID 7 (C): CA 59.820 59.820 59.496 0.324 RESID 7 (C): CB 30.950 30.950 26.085 4.865 RESID 7 (C): H 8.700 8.700 8.633 0.067 RESID 8 (H): N 129.390 129.390 129.879 -0.489 RESID 8 (H): HA 4.200 4.200 4.264 -0.064 RESID 8 (H): CA 58.240 58.240 59.456 -1.216 RESID 8 (H): CB 29.480 29.480 30.006 -0.526 RESID 8 (H): H 9.160 9.160 9.602 -0.442 RESID 9 (H): N 118.740 118.740 116.746 1.994 RESID 9 (H): HA 4.880 4.880 4.356 0.524 RESID 9 (H): CA 58.680 58.680 56.938 1.742 RESID 9 (H): CB 31.040 31.040 30.072 0.968 RESID 9 (H): H 9.270 9.270 7.946 1.324 RESID 10 (C): N 118.600 118.600 117.406 1.194 RESID 10 (C): HA 4.600 4.600 4.378 0.222 RESID 10 (C): CA 59.600 59.600 59.207 0.393 RESID 10 (C): CB 32.330 32.330 27.890 4.440 RESID 10 (C): H 8.550 8.550 7.835 0.715 RESID 11 (N): N 116.220 116.220 117.046 -0.826 RESID 11 (N): HA 4.410 4.410 4.393 0.017 RESID 11 (N): CA 55.640 55.640 54.491 1.149 RESID 11 (N): CB 38.200 38.200 36.502 1.698 RESID 11 (N): H 7.690 7.690 8.675 -0.985 RESID 12 (E): N 120.330 120.330 117.825 2.505 RESID 12 (E): HA 4.220 4.220 4.529 -0.309 RESID 12 (E): CA 56.700 56.700 54.788 1.912 RESID 12 (E): CB 30.910 30.910 30.896 0.014 RESID 12 (E): H 8.210 8.210 7.640 0.570 RESID 13 (S): N 116.190 116.190 119.759 -3.569 RESID 13 (S): HA 4.060 4.060 4.464 -0.404 RESID 13 (S): CA 59.350 59.350 58.835 0.515 RESID 13 (S): CB 63.820 63.820 63.610 0.210 RESID 13 (S): H 8.520 8.520 8.706 -0.186 RESID 14 (L): N 126.060 126.060 126.431 -0.371 RESID 14 (L): HA 4.310 4.310 4.333 -0.023 RESID 14 (L): CA 54.100 54.100 55.865 -1.765 RESID 14 (L): CB 42.200 42.200 41.816 0.384 RESID 14 (L): H 8.910 8.910 7.749 1.161 RESID 15 (F): N 120.660 120.660 121.058 -0.398 RESID 15 (F): HA 4.480 4.480 4.549 -0.069 RESID 15 (F): CA 60.400 60.400 56.810 3.590 RESID 15 (F): CB 38.130 38.130 37.450 0.680 RESID 15 (F): H 7.820 7.820 8.558 -0.738 RESID 16 (G): N 114.730 114.730 111.646 3.084 RESID 16 (G): CA 45.900 45.900 45.761 0.139 RESID 16 (G): H 8.860 8.860 8.598 0.262 RESID 17 (K): N 119.580 119.580 119.840 -0.260 RESID 17 (K): HA 4.480 4.480 4.490 -0.010 RESID 17 (K): CA 54.460 54.460 54.664 -0.204 RESID 17 (K): CB 35.800 35.800 34.027 1.773 RESID 17 (K): H 8.030 8.030 7.250 0.780 RESID 18 (K): N 120.330 120.330 121.612 -1.282 RESID 18 (K): HA 4.280 4.280 4.346 -0.066 RESID 18 (K): CA 56.800 56.800 57.472 -0.672 RESID 18 (K): CB 33.010 33.010 32.797 0.213 RESID 18 (K): H 8.190 8.190 8.521 -0.331 RESID 19 (Y): N 117.500 117.500 114.307 3.193 RESID 19 (Y): HA 5.240 5.240 4.734 0.506 RESID 19 (Y): CA 55.340 55.340 56.421 -1.081 RESID 19 (Y): CB 42.850 42.850 40.287 2.563 RESID 19 (Y): H 7.610 7.610 7.801 -0.191 RESID 20 (I): N 121.430 121.430 121.860 -0.430 RESID 20 (I): HA 4.137 4.137 4.239 -0.102 RESID 20 (I): CA 60.010 60.010 60.103 -0.093 RESID 20 (I): CB 41.570 41.570 40.515 1.055 RESID 20 (I): H 9.350 9.350 8.306 1.044 RESID 21 (L): N 126.720 126.720 126.917 -0.197 RESID 21 (L): HA 5.090 5.090 4.529 0.561 RESID 21 (L): CA 54.020 54.020 54.317 -0.297 RESID 21 (L): CB 43.720 43.720 40.564 3.156 RESID 21 (L): H 8.530 8.530 8.518 0.012 RESID 22 (R): N 123.930 123.930 126.320 -2.390 RESID 22 (R): HA 4.440 4.440 4.497 -0.057 RESID 22 (R): CA 55.600 55.600 53.916 1.684 RESID 22 (R): CB 32.280 32.280 31.903 0.377 RESID 22 (R): H 9.080 9.080 9.130 -0.050 RESID 23 (E): N 128.500 128.500 124.495 4.005 RESID 23 (E): HA 3.840 3.840 3.949 -0.109 RESID 23 (E): CA 58.030 58.030 57.886 0.144 RESID 23 (E): CB 27.200 27.200 27.769 -0.569 RESID 23 (E): H 9.610 9.610 9.013 0.597 RESID 24 (E): N 110.300 110.300 113.018 -2.718 RESID 24 (E): HA 3.780 3.780 3.964 -0.184 RESID 24 (E): CA 58.320 58.320 57.462 0.858 RESID 24 (E): CB 28.220 28.220 28.076 0.143 RESID 24 (E): H 8.660 8.660 8.676 -0.016 RESID 25 (S): N 117.700 117.700 113.397 4.303 RESID 25 (S): HA 4.890 4.890 4.792 0.098 RESID 25 (S): CA 56.540 56.540 55.814 0.726 RESID 25 (S): CB 64.720 64.720 65.393 -0.673 RESID 25 (S): H 7.900 7.900 7.830 0.070 RESID 26 (P): HA 4.995 4.995 4.817 0.178 RESID 26 (P): CA 61.750 61.750 63.092 -1.342 RESID 26 (P): CB 32.660 32.660 31.776 0.884 RESID 27 (Y): N 118.100 118.100 123.980 -5.880 RESID 27 (Y): HA 5.910 5.910 4.977 0.933 RESID 27 (Y): CA 56.830 56.830 55.159 1.671 RESID 27 (Y): CB 42.810 42.810 42.583 0.228 RESID 27 (Y): H 9.040 9.040 8.779 0.261 RESID 28 (C): N 122.230 122.230 119.086 3.144 RESID 28 (C): HA 4.850 4.850 4.654 0.196 RESID 28 (C): CA 58.110 58.110 58.470 -0.360 RESID 28 (C): CB 30.530 30.530 29.067 1.463 RESID 28 (C): H 9.850 9.850 8.294 1.556 RESID 29 (V): N 118.200 118.200 123.276 -5.076 RESID 29 (V): HA 3.650 3.650 3.673 -0.023 RESID 29 (V): CA 67.400 67.400 67.263 0.137 RESID 29 (V): CB 31.860 31.860 31.264 0.597 RESID 29 (V): H 8.430 8.430 9.009 -0.579 RESID 30 (V): N 119.570 119.570 118.712 0.858 RESID 30 (V): HA 3.860 3.860 3.627 0.233 RESID 30 (V): CA 66.450 66.450 66.546 -0.096 RESID 30 (V): CB 31.540 31.540 30.945 0.595 RESID 30 (V): H 7.700 7.700 8.168 -0.468 RESID 31 (C): N 125.890 125.890 119.338 6.552 RESID 31 (C): HA 3.830 3.830 3.907 -0.077 RESID 31 (C): CA 65.850 65.850 64.382 1.468 RESID 31 (C): CB 29.510 29.510 25.610 3.900 RESID 31 (C): H 9.050 9.050 7.546 1.504 RESID 32 (F): N 119.000 119.000 119.296 -0.296 RESID 32 (F): HA 3.780 3.780 3.719 0.061 RESID 32 (F): CA 62.610 62.610 61.795 0.815 RESID 32 (F): CB 39.920 39.920 39.061 0.859 RESID 32 (F): H 9.080 9.080 7.888 1.192 RESID 33 (E): N 117.470 117.470 118.061 -0.591 RESID 33 (E): HA 3.760 3.760 4.074 -0.314 RESID 33 (E): CA 59.210 59.210 59.422 -0.212 RESID 33 (E): CB 29.480 29.480 29.213 0.267 RESID 33 (E): H 8.510 8.510 8.034 0.476 RESID 34 (T): N 114.140 114.140 115.604 -1.464 RESID 34 (T): HA 3.730 3.730 3.939 -0.209 RESID 34 (T): CA 65.890 65.890 66.023 -0.133 RESID 34 (T): CB 69.210 69.210 68.714 0.496 RESID 34 (T): H 7.880 7.880 8.318 -0.438 RESID 35 (L): N 117.980 117.980 118.477 -0.497 RESID 35 (L): HA 3.650 3.650 3.963 -0.313 RESID 35 (L): CA 56.860 56.860 57.174 -0.314 RESID 35 (L): CB 41.870 41.870 41.719 0.151 RESID 35 (L): H 7.660 7.660 7.706 -0.046 RESID 36 (F): N 113.900 113.900 112.927 0.973 RESID 36 (F): HA 4.597 4.597 4.470 0.127 RESID 36 (F): CA 56.860 56.860 56.389 0.471 RESID 36 (F): CB 40.570 40.570 38.192 2.378 RESID 36 (F): H 7.730 7.730 6.608 1.122 RESID 37 (A): N 121.920 121.920 123.301 -1.381 RESID 37 (A): HA 4.070 4.070 4.066 0.004 RESID 37 (A): CA 52.900 52.900 52.307 0.593 RESID 37 (A): CB 19.770 19.770 19.630 0.140 RESID 37 (A): H 7.090 7.090 7.782 -0.692 RESID 38 (N): N 119.230 119.230 119.344 -0.114 RESID 38 (N): HA 4.450 4.450 4.633 -0.183 RESID 38 (N): CA 52.850 52.850 52.867 -0.017 RESID 38 (N): CB 38.950 38.950 39.660 -0.709 RESID 38 (N): H 8.790 8.790 8.343 0.447 RESID 39 (T): N 116.330 116.330 115.880 0.450 RESID 39 (T): HA 3.990 3.990 4.313 -0.323 RESID 39 (T): CA 62.130 62.130 62.266 -0.136 RESID 39 (T): CB 69.920 69.920 69.922 -0.002 RESID 39 (T): H 8.540 8.540 8.175 0.365 RESID 40 (C): N 126.950 126.950 128.126 -1.176 RESID 40 (C): HA 4.300 4.300 4.423 -0.123 RESID 40 (C): CA 58.350 58.350 57.314 1.036 RESID 40 (C): CB 31.600 31.600 26.709 4.891 RESID 40 (C): H 7.940 7.940 8.546 -0.606 RESID 41 (E): N 130.560 130.560 127.576 2.984 RESID 41 (E): HA 3.690 3.690 3.848 -0.158 RESID 41 (E): CA 58.600 58.600 59.091 -0.491 RESID 41 (E): CB 30.460 30.460 29.430 1.030 RESID 41 (E): H 8.810 8.810 8.650 0.160 RESID 42 (E): N 119.680 119.680 118.509 1.171 RESID 42 (E): HA 4.570 4.570 4.335 0.235 RESID 42 (E): CA 58.000 58.000 57.970 0.030 RESID 42 (E): CB 31.680 31.680 30.611 1.069 RESID 42 (E): H 8.500 8.500 8.065 0.435 RESID 43 (C): N 115.600 115.600 116.301 -0.701 RESID 43 (C): HA 5.010 5.010 4.444 0.566 RESID 43 (C): CA 58.810 58.810 60.138 -1.328 RESID 43 (C): CB 31.580 31.580 28.570 3.010 RESID 43 (C): H 8.120 8.120 7.995 0.125 RESID 44 (G): N 112.100 112.100 107.838 4.262 RESID 44 (G): CA 46.420 46.420 45.229 1.191 RESID 44 (G): H 7.900 7.900 8.579 -0.679 RESID 45 (K): N 121.210 121.210 121.747 -0.537 RESID 45 (K): HA 4.840 4.840 4.628 0.212 RESID 45 (K): CA 54.360 54.360 53.178 1.183 RESID 45 (K): CB 32.430 32.430 32.926 -0.496 RESID 45 (K): H 8.180 8.180 7.865 0.315 RESID 46 (P): HA 4.477 4.477 4.573 -0.096 RESID 46 (P): CA 62.700 62.700 62.988 -0.288 RESID 46 (P): CB 32.490 32.490 32.057 0.433 RESID 47 (I): N 125.280 125.280 123.463 1.817 RESID 47 (I): HA 3.830 3.830 4.276 -0.446 RESID 47 (I): CA 61.040 61.040 60.838 0.202 RESID 47 (I): CB 37.440 37.440 37.289 0.151 RESID 47 (I): H 8.540 8.540 8.906 -0.366 RESID 48 (G): N 114.120 114.120 113.223 0.897 RESID 48 (G): CA 45.240 45.240 44.258 0.983 RESID 48 (G): H 8.660 8.660 8.310 0.350 RESID 49 (C): N 117.140 117.140 118.517 -1.377 RESID 49 (C): HA 4.280 4.280 4.278 0.002 RESID 49 (C): CA 60.880 60.880 60.769 0.111 RESID 49 (C): CB 27.650 27.650 27.488 0.162 RESID 49 (C): H 9.210 9.210 8.549 0.661 RESID 50 (D): N 119.300 119.300 120.401 -1.101 RESID 50 (D): HA 4.620 4.620 4.756 -0.136 RESID 50 (D): CA 54.160 54.160 54.522 -0.361 RESID 50 (D): CB 40.380 40.380 40.480 -0.100 RESID 50 (D): H 8.800 8.800 8.458 0.342 RESID 51 (C): N 118.150 118.150 116.409 1.741 RESID 51 (C): HA 4.620 4.620 4.667 -0.047 RESID 51 (C): CA 58.030 58.030 57.333 0.697 RESID 51 (C): CB 30.090 30.090 31.874 -1.784 RESID 51 (C): H 7.590 7.590 7.290 0.300 RESID 52 (K): N 123.800 123.800 122.954 0.846 RESID 52 (K): HA 4.180 4.180 4.380 -0.200 RESID 52 (K): CA 57.240 57.240 56.126 1.114 RESID 52 (K): CB 33.030 33.030 31.265 1.765 RESID 52 (K): H 8.600 8.600 8.547 0.053 RESID 53 (D): N 124.900 124.900 123.964 0.936 RESID 53 (D): HA 4.230 4.230 4.674 -0.444 RESID 53 (D): CA 53.130 53.130 53.227 -0.097 RESID 53 (D): CB 42.230 42.230 40.585 1.645 RESID 53 (D): H 8.250 8.250 8.376 -0.126 RESID 54 (L): N 130.160 130.160 124.980 5.180 RESID 54 (L): HA 4.440 4.440 4.583 -0.143 RESID 54 (L): CA 53.340 53.340 55.371 -2.031 RESID 54 (L): CB 41.170 41.170 43.035 -1.865 RESID 54 (L): H 8.670 8.670 9.005 -0.335 RESID 55 (S): N 113.820 113.820 121.577 -7.757 RESID 55 (S): HA 5.580 5.580 5.084 0.496 RESID 55 (S): CA 55.850 55.850 56.603 -0.753 RESID 55 (S): CB 67.300 67.300 64.444 2.856 RESID 55 (S): H 8.160 8.160 8.498 -0.338 RESID 56 (Y): N 122.610 122.610 125.923 -3.313 RESID 56 (Y): HA 4.620 4.620 4.616 0.004 RESID 56 (Y): CA 58.810 58.810 58.850 -0.040 RESID 56 (Y): CB 41.000 41.000 41.925 -0.925 RESID 56 (Y): H 8.450 8.450 8.691 -0.241 RESID 57 (K): N 126.020 126.020 129.250 -3.230 RESID 57 (K): HA 3.470 3.470 3.905 -0.435 RESID 57 (K): CA 58.100 58.100 57.108 0.992 RESID 57 (K): CB 29.480 29.480 32.159 -2.679 RESID 57 (K): H 8.920 8.920 8.568 0.352 RESID 58 (D): HA 3.830 3.830 4.205 -0.375 RESID 58 (D): CA 54.900 54.900 55.365 -0.465 RESID 58 (D): CB 40.080 40.080 40.528 -0.448 RESID 58 (D): H 8.400 8.400 8.612 -0.212 RESID 59 (R): N 121.190 121.190 116.500 4.690 RESID 59 (R): HA 4.250 4.250 4.333 -0.083 RESID 59 (R): CA 55.580 55.580 54.267 1.313 RESID 59 (R): CB 33.460 33.460 33.688 -0.228 RESID 59 (R): H 7.980 7.980 7.281 0.699 RESID 60 (H): N 118.420 118.420 117.576 0.844 RESID 60 (H): HA 5.270 5.270 5.603 -0.333 RESID 60 (H): CA 55.010 55.010 55.081 -0.071 RESID 60 (H): CB 32.380 32.380 33.447 -1.067 RESID 60 (H): H 8.350 8.350 8.113 0.237 RESID 61 (W): N 119.990 119.990 118.323 1.667 RESID 61 (W): HA 5.930 5.930 4.786 1.144 RESID 61 (W): CA 57.400 57.400 57.100 0.300 RESID 61 (W): CB 35.380 35.380 34.167 1.213 RESID 61 (W): H 9.310 9.310 9.264 0.046 RESID 62 (H): N 117.270 117.270 121.599 -4.329 RESID 62 (H): HA 4.600 4.600 4.843 -0.243 RESID 62 (H): CA 59.210 59.210 57.503 1.707 RESID 62 (H): CB 31.200 31.200 30.481 0.719 RESID 62 (H): H 8.430 8.430 9.171 -0.741 RESID 63 (E): N 124.640 124.640 128.808 -4.168 RESID 63 (E): HA 3.827 3.827 3.969 -0.142 RESID 63 (E): CA 61.020 61.020 59.667 1.353 RESID 63 (E): CB 30.310 30.310 29.721 0.589 RESID 63 (E): H 9.040 9.040 8.416 0.624 RESID 64 (A): N 117.050 117.050 117.933 -0.883 RESID 64 (A): HA 4.230 4.230 4.311 -0.081 RESID 64 (A): CA 54.000 54.000 53.131 0.869 RESID 64 (A): CB 18.880 18.880 19.036 -0.156 RESID 64 (A): H 8.680 8.680 8.337 0.343 RESID 65 (C): N 115.380 115.380 117.163 -1.783 RESID 65 (C): HA 4.295 4.295 4.265 0.030 RESID 65 (C): CA 59.850 59.850 60.393 -0.543 RESID 65 (C): CB 32.840 32.840 27.010 5.830 RESID 65 (C): H 7.490 7.490 8.143 -0.653 RESID 66 (F): N 122.020 122.020 122.959 -0.939 RESID 66 (F): HA 3.890 3.890 3.708 0.182 RESID 66 (F): CA 57.010 57.010 58.480 -1.470 RESID 66 (F): CB 38.070 38.070 38.178 -0.108 RESID 66 (F): H 7.110 7.110 7.547 -0.437 RESID 67 (H): N 121.280 121.280 121.720 -0.440 RESID 67 (H): HA 4.720 4.720 5.182 -0.462 RESID 67 (H): CA 52.730 52.730 53.263 -0.533 RESID 67 (H): CB 32.230 32.230 30.868 1.362 RESID 67 (H): H 7.380 7.380 7.299 0.081 RESID 68 (C): N 121.590 121.590 118.954 2.636 RESID 68 (C): HA 3.960 3.960 5.009 -1.049 RESID 68 (C): CA 59.790 59.790 57.966 1.824 RESID 68 (C): CB 31.200 31.200 29.605 1.595 RESID 68 (C): H 8.530 8.530 8.361 0.169 RESID 69 (S): N 126.530 126.530 120.978 5.552 RESID 69 (S): HA 4.310 4.310 4.161 0.149 RESID 69 (S): CA 61.760 61.760 61.001 0.759 RESID 69 (S): CB 64.040 64.040 63.174 0.866 RESID 69 (S): H 9.460 9.460 8.826 0.634 RESID 70 (Q): N 122.370 122.370 118.727 3.643 RESID 70 (Q): HA 4.510 4.510 4.437 0.073 RESID 70 (Q): CA 57.840 57.840 57.297 0.543 RESID 70 (Q): CB 30.430 30.430 29.518 0.912 RESID 70 (Q): H 8.980 8.980 7.861 1.119 RESID 71 (C): N 118.860 118.860 116.487 2.373 RESID 71 (C): HA 4.720 4.720 4.656 0.064 RESID 71 (C): CA 59.770 59.770 58.380 1.390 RESID 71 (C): CB 31.910 31.910 28.291 3.619 RESID 71 (C): H 8.220 8.220 7.742 0.478 RESID 72 (R): N 114.380 114.380 115.897 -1.517 RESID 72 (R): HA 3.965 3.965 3.764 0.201 RESID 72 (R): CA 58.030 58.030 57.129 0.901 RESID 72 (R): CB 27.720 27.720 27.051 0.669 RESID 72 (R): H 7.380 7.380 7.886 -0.506 RESID 73 (N): N 121.480 121.480 116.640 4.840 RESID 73 (N): HA 4.630 4.630 4.628 0.002 RESID 73 (N): CA 54.110 54.110 53.791 0.319 RESID 73 (N): CB 38.870 38.870 39.618 -0.748 RESID 73 (N): H 8.722 8.722 8.014 0.708 RESID 74 (S): N 114.710 114.710 117.937 -3.227 RESID 74 (S): HA 4.060 4.060 4.818 -0.758 RESID 74 (S): CA 59.357 59.357 57.977 1.381 RESID 74 (S): CB 63.300 63.300 63.231 0.069 RESID 74 (S): H 8.690 8.690 8.517 0.173 RESID 75 (L): N 125.757 125.757 128.816 -3.059 RESID 75 (L): HA 4.280 4.280 4.319 -0.039 RESID 75 (L): CA 53.510 53.510 54.680 -1.170 RESID 75 (L): CB 42.200 42.200 42.231 -0.031 RESID 75 (L): H 7.970 7.970 7.984 -0.014 RESID 76 (V): N 120.860 120.860 123.532 -2.672 RESID 76 (V): HA 3.570 3.570 3.861 -0.291 RESID 76 (V): CA 65.420 65.420 60.708 4.712 RESID 76 (V): CB 31.540 31.540 35.971 -4.431 RESID 76 (V): H 7.830 7.830 7.991 -0.161 RESID 77 (D): N 122.360 122.360 123.157 -0.797 RESID 77 (D): HA 4.230 4.230 4.451 -0.221 RESID 77 (D): CA 56.200 56.200 55.778 0.422 RESID 77 (D): CB 39.380 39.380 40.812 -1.433 RESID 77 (D): H 8.910 8.910 8.468 0.442 RESID 78 (K): N 118.100 118.100 118.532 -0.432 RESID 78 (K): HA 4.870 4.870 4.587 0.283 RESID 78 (K): CA 56.960 56.960 53.734 3.226 RESID 78 (K): CB 34.680 34.680 33.685 0.995 RESID 78 (K): H 7.660 7.660 7.589 0.071 RESID 79 (P): HA 4.460 4.460 4.217 0.243 RESID 79 (P): CA 62.520 62.520 62.864 -0.344 RESID 79 (P): CB 32.160 32.160 31.962 0.198 RESID 80 (F): N 114.050 114.050 117.155 -3.105 RESID 80 (F): HA 4.910 4.910 4.939 -0.029 RESID 80 (F): CA 56.060 56.060 54.967 1.093 RESID 80 (F): CB 42.410 42.410 41.531 0.879 RESID 80 (F): H 7.510 7.510 7.047 0.463 RESID 81 (A): N 123.290 123.290 123.418 -0.128 RESID 81 (A): HA 4.310 4.310 4.360 -0.050 RESID 81 (A): CA 50.450 50.450 50.431 0.019 RESID 81 (A): CB 21.920 21.920 18.827 3.093 RESID 81 (A): H 9.030 9.030 8.977 0.053 RESID 82 (A): N 122.490 122.490 128.708 -6.218 RESID 82 (A): HA 5.110 5.110 4.392 0.718 RESID 82 (A): CA 51.100 51.100 51.917 -0.817 RESID 82 (A): CB 21.130 21.130 18.799 2.331 RESID 82 (A): H 8.240 8.240 8.598 -0.358 RESID 83 (K): N 123.580 123.580 125.995 -2.415 RESID 83 (K): HA 4.490 4.490 4.493 -0.003 RESID 83 (K): CA 55.800 55.800 55.402 0.398 RESID 83 (K): CB 34.720 34.720 34.080 0.640 RESID 83 (K): H 8.400 8.400 8.323 0.077 RESID 84 (E): N 125.470 125.470 120.439 5.031 RESID 84 (E): HA 3.820 3.820 4.122 -0.302 RESID 84 (E): CA 58.620 58.620 58.980 -0.360 RESID 84 (E): CB 27.210 27.210 29.720 -2.510 RESID 84 (E): H 9.320 9.320 8.787 0.533 RESID 85 (D): N 118.550 118.550 114.466 4.084 RESID 85 (D): HA 4.600 4.600 4.795 -0.195 RESID 85 (D): CA 55.400 55.400 53.827 1.573 RESID 85 (D): CB 40.400 40.400 42.002 -1.602 RESID 85 (D): H 8.730 8.730 8.392 0.338 RESID 86 (Q): N 119.050 119.050 116.845 2.205 RESID 86 (Q): HA 4.540 4.540 4.525 0.015 RESID 86 (Q): CA 55.100 55.100 53.812 1.288 RESID 86 (Q): CB 31.110 31.110 31.589 -0.479 RESID 86 (Q): H 8.170 8.170 7.656 0.514 RESID 87 (L): N 123.110 123.110 121.421 1.689 RESID 87 (L): HA 4.620 4.620 5.188 -0.568 RESID 87 (L): CA 54.520 54.520 54.045 0.475 RESID 87 (L): CB 42.700 42.700 44.480 -1.780 RESID 87 (L): H 8.490 8.490 8.539 -0.049 RESID 88 (L): N 123.690 123.690 120.320 3.370 RESID 88 (L): HA 5.880 5.880 4.971 0.909 RESID 88 (L): CA 53.340 53.340 52.797 0.543 RESID 88 (L): CB 47.190 47.190 47.774 -0.584 RESID 88 (L): H 8.930 8.930 8.304 0.626 RESID 89 (C): N 122.270 122.270 119.587 2.683 RESID 89 (C): HA 4.780 4.780 4.872 -0.092 RESID 89 (C): CA 57.640 57.640 59.051 -1.411 RESID 89 (C): CB 30.940 30.940 28.322 2.618 RESID 89 (C): H 9.430 9.430 9.065 0.365 RESID 90 (T): N 110.620 110.620 116.439 -5.819 RESID 90 (T): HA 3.900 3.900 3.980 -0.080 RESID 90 (T): CA 65.460 65.460 65.843 -0.383 RESID 90 (T): CB 68.670 68.670 68.600 0.070 RESID 90 (T): H 8.410 8.410 8.898 -0.488 RESID 91 (D): N 123.470 123.470 122.427 1.043 RESID 91 (D): HA 4.490 4.490 4.638 -0.148 RESID 91 (D): CA 57.810 57.810 57.216 0.594 RESID 91 (D): CB 41.160 41.160 40.468 0.693 RESID 91 (D): H 8.150 8.150 8.482 -0.332 RESID 92 (C): N 123.800 123.800 119.504 4.296 RESID 92 (C): HA 3.970 3.970 4.297 -0.327 RESID 92 (C): CA 64.100 64.100 61.520 2.580 RESID 92 (C): CB 30.090 30.090 25.971 4.119 RESID 92 (C): H 8.580 8.580 7.650 0.930 RESID 93 (Y): N 120.730 120.730 120.977 -0.247 RESID 93 (Y): HA 4.140 4.140 4.073 0.067 RESID 93 (Y): CA 60.380 60.380 61.479 -1.099 RESID 93 (Y): CB 39.300 39.300 38.327 0.973 RESID 93 (Y): H 8.540 8.540 9.165 -0.625 RESID 94 (S): N 115.010 115.010 113.040 1.970 RESID 94 (S): HA 4.220 4.220 4.229 -0.009 RESID 94 (S): CA 59.300 59.300 60.829 -1.529 RESID 94 (S): CB 63.660 63.660 62.612 1.048 RESID 94 (S): H 7.750 7.750 8.086 -0.336 RESID 95 (N): N 119.820 119.820 118.413 1.407 RESID 95 (N): HA 4.510 4.510 4.589 -0.079 RESID 95 (N): CA 53.880 53.880 55.214 -1.334 RESID 95 (N): CB 39.300 39.300 38.839 0.461 RESID 95 (N): H 7.780 7.780 7.890 -0.110 RESID 96 (E): N 119.820 119.820 118.359 1.461 RESID 96 (E): HA 4.096 4.096 4.205 -0.109 RESID 96 (E): CA 56.910 56.910 57.080 -0.170 RESID 96 (E): CB 30.220 30.220 29.145 1.075 RESID 96 (E): H 7.950 7.950 7.753 0.197 RESID 97 (Y): N 120.370 120.370 119.921 0.449 RESID 97 (Y): HA 4.620 4.620 4.083 0.537 RESID 97 (Y): CA 57.700 57.700 59.601 -1.901 RESID 97 (Y): CB 38.710 38.710 38.375 0.335 RESID 97 (Y): H 8.070 8.070 8.336 -0.266 N HA C CA CB H RESID 3 (E): 1.609 0.126 ----- 0.062 0.276 0.182 RESID 4 (R): 1.543 -0.243 ----- 0.609 0.823 -0.256 RESID 5 (F): 0.655 0.037 ----- -0.443 -0.264 -0.432 RESID 6 (D): 1.870 0.290 ----- -0.961 -0.765 0.365 RESID 7 (C): -1.084 -0.490 ----- 0.324 4.865 0.067 RESID 8 (H): -0.489 -0.064 ----- -1.216 -0.526 -0.442 RESID 9 (H): 1.994 0.524 ----- 1.742 0.968 1.324 RESID 10 (C): 1.194 0.222 ----- 0.393 4.440 0.715 RESID 11 (N): -0.826 0.017 ----- 1.149 1.698 -0.985 RESID 12 (E): 2.505 -0.309 ----- 1.912 0.014 0.570 RESID 13 (S): -3.569 -0.404 ----- 0.515 0.210 -0.186 RESID 14 (L): -0.371 -0.023 ----- -1.765 0.384 1.161 RESID 15 (F): -0.398 -0.069 ----- 3.590 0.680 -0.738 RESID 16 (G): 3.084 ----- ----- 0.139 ----- 0.262 RESID 17 (K): -0.260 -0.010 ----- -0.204 1.773 0.780 RESID 18 (K): -1.282 -0.066 ----- -0.672 0.213 -0.331 RESID 19 (Y): 3.193 0.506 ----- -1.081 2.563 -0.191 RESID 20 (I): -0.430 -0.102 ----- -0.093 1.055 1.044 RESID 21 (L): -0.197 0.561 ----- -0.297 3.156 0.012 RESID 22 (R): -2.390 -0.057 ----- 1.684 0.377 -0.050 RESID 23 (E): 4.005 -0.109 ----- 0.144 -0.569 0.597 RESID 24 (E): -2.718 -0.184 ----- 0.858 0.143 -0.016 RESID 25 (S): 4.303 0.098 ----- 0.726 -0.673 0.070 RESID 26 (P): ----- 0.178 ----- -1.342 0.884 ----- RESID 27 (Y): -5.880 0.933 ----- 1.671 0.228 0.261 RESID 28 (C): 3.144 0.196 ----- -0.360 1.463 1.556 RESID 29 (V): -5.076 -0.023 ----- 0.137 0.597 -0.579 RESID 30 (V): 0.858 0.233 ----- -0.096 0.595 -0.468 RESID 31 (C): 6.552 -0.077 ----- 1.468 3.900 1.504 RESID 32 (F): -0.296 0.061 ----- 0.815 0.859 1.192 RESID 33 (E): -0.591 -0.314 ----- -0.212 0.267 0.476 RESID 34 (T): -1.464 -0.209 ----- -0.133 0.496 -0.438 RESID 35 (L): -0.497 -0.313 ----- -0.314 0.151 -0.046 RESID 36 (F): 0.973 0.127 ----- 0.471 2.378 1.122 RESID 37 (A): -1.381 0.004 ----- 0.593 0.140 -0.692 RESID 38 (N): -0.114 -0.183 ----- -0.017 -0.709 0.447 RESID 39 (T): 0.450 -0.323 ----- -0.136 -0.002 0.365 RESID 40 (C): -1.176 -0.123 ----- 1.036 4.891 -0.606 RESID 41 (E): 2.984 -0.158 ----- -0.491 1.030 0.160 RESID 42 (E): 1.171 0.235 ----- 0.030 1.069 0.435 RESID 43 (C): -0.701 0.566 ----- -1.328 3.010 0.125 RESID 44 (G): 4.262 ----- ----- 1.191 ----- -0.679 RESID 45 (K): -0.537 0.212 ----- 1.183 -0.496 0.315 RESID 46 (P): ----- -0.096 ----- -0.288 0.433 ----- RESID 47 (I): 1.817 -0.446 ----- 0.202 0.151 -0.366 RESID 48 (G): 0.897 ----- ----- 0.983 ----- 0.350 RESID 49 (C): -1.377 0.002 ----- 0.111 0.162 0.661 RESID 50 (D): -1.101 -0.136 ----- -0.361 -0.100 0.342 RESID 51 (C): 1.741 -0.047 ----- 0.697 -1.784 0.300 RESID 52 (K): 0.846 -0.200 ----- 1.114 1.765 0.053 RESID 53 (D): 0.936 -0.444 ----- -0.097 1.645 -0.126 RESID 54 (L): 5.180 -0.143 ----- -2.031 -1.865 -0.335 RESID 55 (S): -7.757 0.496 ----- -0.753 2.856 -0.338 RESID 56 (Y): -3.313 0.004 ----- -0.040 -0.925 -0.241 RESID 57 (K): -3.230 -0.435 ----- 0.992 -2.679 0.352 RESID 58 (D): ----- -0.375 ----- -0.465 -0.448 -0.212 RESID 59 (R): 4.690 -0.083 ----- 1.313 -0.228 0.699 RESID 60 (H): 0.844 -0.333 ----- -0.071 -1.067 0.237 RESID 61 (W): 1.667 1.144 ----- 0.300 1.213 0.046 RESID 62 (H): -4.329 -0.243 ----- 1.707 0.719 -0.741 RESID 63 (E): -4.168 -0.142 ----- 1.353 0.589 0.624 RESID 64 (A): -0.883 -0.081 ----- 0.869 -0.156 0.343 RESID 65 (C): -1.783 0.030 ----- -0.543 5.830 -0.653 RESID 66 (F): -0.939 0.182 ----- -1.470 -0.108 -0.437 RESID 67 (H): -0.440 -0.462 ----- -0.533 1.362 0.081 RESID 68 (C): 2.636 -1.049 ----- 1.824 1.595 0.169 RESID 69 (S): 5.552 0.149 ----- 0.759 0.866 0.634 RESID 70 (Q): 3.643 0.073 ----- 0.543 0.912 1.119 RESID 71 (C): 2.373 0.064 ----- 1.390 3.619 0.478 RESID 72 (R): -1.517 0.201 ----- 0.901 0.669 -0.506 RESID 73 (N): 4.840 0.002 ----- 0.319 -0.748 0.708 RESID 74 (S): -3.227 -0.758 ----- 1.381 0.069 0.173 RESID 75 (L): -3.059 -0.039 ----- -1.170 -0.031 -0.014 RESID 76 (V): -2.672 -0.291 ----- 4.712 -4.431 -0.161 RESID 77 (D): -0.797 -0.221 ----- 0.422 -1.433 0.442 RESID 78 (K): -0.432 0.283 ----- 3.226 0.995 0.071 RESID 79 (P): ----- 0.243 ----- -0.344 0.198 ----- RESID 80 (F): -3.105 -0.029 ----- 1.093 0.879 0.463 RESID 81 (A): -0.128 -0.050 ----- 0.019 3.093 0.053 RESID 82 (A): -6.218 0.718 ----- -0.817 2.331 -0.358 RESID 83 (K): -2.415 -0.003 ----- 0.398 0.640 0.077 RESID 84 (E): 5.031 -0.302 ----- -0.360 -2.510 0.533 RESID 85 (D): 4.084 -0.195 ----- 1.573 -1.602 0.338 RESID 86 (Q): 2.205 0.015 ----- 1.288 -0.479 0.514 RESID 87 (L): 1.689 -0.568 ----- 0.475 -1.780 -0.049 RESID 88 (L): 3.370 0.909 ----- 0.543 -0.584 0.626 RESID 89 (C): 2.683 -0.092 ----- -1.411 2.618 0.365 RESID 90 (T): -5.819 -0.080 ----- -0.383 0.070 -0.488 RESID 91 (D): 1.043 -0.148 ----- 0.594 0.693 -0.332 RESID 92 (C): 4.296 -0.327 ----- 2.580 4.119 0.930 RESID 93 (Y): -0.247 0.067 ----- -1.099 0.973 -0.625 RESID 94 (S): 1.970 -0.009 ----- -1.529 1.048 -0.336 RESID 95 (N): 1.407 -0.079 ----- -1.334 0.461 -0.110 RESID 96 (E): 1.461 -0.109 ----- -0.170 1.075 0.197 RESID 97 (Y): 0.449 0.537 ----- -1.901 0.335 -0.266 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 92 Average Difference: -0.220 +/- 2.851 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 99 Average Difference: 0.009 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 96 Average Difference: -0.287 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.793 ppm Count: 93 Average Difference: -0.672 +/- 1.671 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 93 Average Difference: -0.140 +/- 0.541 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.125 -2.555 RESID 2 (T): HA 4.240 4.240 4.244 -0.004 RESID 2 (T): CA 62.130 62.130 63.101 -0.971 RESID 2 (T): CB 69.250 69.250 69.230 0.020 RESID 2 (T): H 8.090 8.090 8.505 -0.415 RESID 3 (E): N 122.880 122.880 120.802 2.078 RESID 3 (E): HA 4.280 4.280 4.143 0.137 RESID 3 (E): CA 56.860 56.860 56.687 0.173 RESID 3 (E): CB 30.570 30.570 30.213 0.357 RESID 3 (E): H 8.280 8.280 8.034 0.246 RESID 4 (R): N 121.330 121.330 119.408 1.922 RESID 4 (R): HA 4.300 4.300 4.537 -0.237 RESID 4 (R): CA 55.870 55.870 55.130 0.740 RESID 4 (R): CB 31.640 31.640 30.705 0.935 RESID 4 (R): H 8.280 8.280 8.529 -0.249 RESID 5 (F): N 125.490 125.490 125.875 -0.385 RESID 5 (F): HA 4.610 4.610 4.539 0.071 RESID 5 (F): CA 56.380 56.380 56.300 0.081 RESID 5 (F): CB 39.560 39.560 39.461 0.099 RESID 5 (F): H 8.290 8.290 8.803 -0.513 RESID 6 (D): N 123.260 123.260 121.354 1.906 RESID 6 (D): HA 5.045 5.045 4.828 0.217 RESID 6 (D): CA 52.180 52.180 53.243 -1.063 RESID 6 (D): CB 44.210 44.210 44.590 -0.380 RESID 6 (D): H 7.940 7.940 7.569 0.371 RESID 7 (C): N 121.440 121.440 122.907 -1.467 RESID 7 (C): HA 3.960 3.960 4.415 -0.455 RESID 7 (C): CA 59.820 59.820 59.687 0.133 RESID 7 (C): CB 30.950 30.950 26.213 4.737 RESID 7 (C): H 8.700 8.700 8.611 0.089 RESID 8 (H): N 129.390 129.390 129.560 -0.170 RESID 8 (H): HA 4.200 4.200 4.173 0.027 RESID 8 (H): CA 58.240 58.240 59.363 -1.123 RESID 8 (H): CB 29.480 29.480 30.142 -0.662 RESID 8 (H): H 9.160 9.160 9.618 -0.458 RESID 9 (H): N 118.740 118.740 117.462 1.278 RESID 9 (H): HA 4.880 4.880 4.341 0.539 RESID 9 (H): CA 58.680 58.680 57.105 1.575 RESID 9 (H): CB 31.040 31.040 30.162 0.878 RESID 9 (H): H 9.270 9.270 7.949 1.321 RESID 10 (C): N 118.600 118.600 117.238 1.362 RESID 10 (C): HA 4.600 4.600 4.391 0.209 RESID 10 (C): CA 59.600 59.600 59.070 0.530 RESID 10 (C): CB 32.330 32.330 27.803 4.527 RESID 10 (C): H 8.550 8.550 7.804 0.746 RESID 11 (N): N 116.220 116.220 118.262 -2.042 RESID 11 (N): HA 4.410 4.410 4.396 0.014 RESID 11 (N): CA 55.640 55.640 54.604 1.036 RESID 11 (N): CB 38.200 38.200 37.869 0.331 RESID 11 (N): H 7.690 7.690 8.632 -0.942 RESID 12 (E): N 120.330 120.330 117.567 2.763 RESID 12 (E): HA 4.220 4.220 4.471 -0.251 RESID 12 (E): CA 56.700 56.700 55.226 1.474 RESID 12 (E): CB 30.910 30.910 30.718 0.192 RESID 12 (E): H 8.210 8.210 7.626 0.584 RESID 13 (S): N 116.190 116.190 119.825 -3.635 RESID 13 (S): HA 4.060 4.060 4.463 -0.403 RESID 13 (S): CA 59.350 59.350 58.984 0.366 RESID 13 (S): CB 63.820 63.820 63.616 0.204 RESID 13 (S): H 8.520 8.520 8.666 -0.146 RESID 14 (L): N 126.060 126.060 126.719 -0.659 RESID 14 (L): HA 4.310 4.310 4.337 -0.027 RESID 14 (L): CA 54.100 54.100 55.763 -1.663 RESID 14 (L): CB 42.200 42.200 41.617 0.583 RESID 14 (L): H 8.910 8.910 7.762 1.148 RESID 15 (F): N 120.660 120.660 120.832 -0.172 RESID 15 (F): HA 4.480 4.480 4.613 -0.133 RESID 15 (F): CA 60.400 60.400 56.314 4.086 RESID 15 (F): CB 38.130 38.130 38.012 0.118 RESID 15 (F): H 7.820 7.820 8.511 -0.691 RESID 16 (G): N 114.730 114.730 110.953 3.777 RESID 16 (G): CA 45.900 45.900 45.840 0.060 RESID 16 (G): H 8.860 8.860 8.820 0.040 RESID 17 (K): N 119.580 119.580 120.181 -0.601 RESID 17 (K): HA 4.480 4.480 4.506 -0.026 RESID 17 (K): CA 54.460 54.460 54.505 -0.045 RESID 17 (K): CB 35.800 35.800 34.159 1.641 RESID 17 (K): H 8.030 8.030 7.229 0.801 RESID 18 (K): N 120.330 120.330 122.694 -2.364 RESID 18 (K): HA 4.280 4.280 4.346 -0.066 RESID 18 (K): CA 56.800 56.800 57.292 -0.492 RESID 18 (K): CB 33.010 33.010 32.828 0.182 RESID 18 (K): H 8.190 8.190 8.466 -0.277 RESID 19 (Y): N 117.500 117.500 115.531 1.969 RESID 19 (Y): HA 5.240 5.240 4.815 0.425 RESID 19 (Y): CA 55.340 55.340 56.145 -0.805 RESID 19 (Y): CB 42.850 42.850 40.184 2.666 RESID 19 (Y): H 7.610 7.610 7.868 -0.258 RESID 20 (I): N 121.430 121.430 121.775 -0.345 RESID 20 (I): HA 4.137 4.137 4.240 -0.103 RESID 20 (I): CA 60.010 60.010 60.129 -0.119 RESID 20 (I): CB 41.570 41.570 40.501 1.069 RESID 20 (I): H 9.350 9.350 8.316 1.034 RESID 21 (L): N 126.720 126.720 126.984 -0.264 RESID 21 (L): HA 5.090 5.090 4.533 0.557 RESID 21 (L): CA 54.020 54.020 54.317 -0.297 RESID 21 (L): CB 43.720 43.720 40.544 3.176 RESID 21 (L): H 8.530 8.530 8.527 0.003 RESID 22 (R): N 123.930 123.930 125.636 -1.706 RESID 22 (R): HA 4.440 4.440 4.531 -0.091 RESID 22 (R): CA 55.600 55.600 53.939 1.661 RESID 22 (R): CB 32.280 32.280 32.034 0.246 RESID 22 (R): H 9.080 9.080 9.064 0.016 RESID 23 (E): N 128.500 128.500 125.359 3.141 RESID 23 (E): HA 3.840 3.840 3.962 -0.122 RESID 23 (E): CA 58.030 58.030 57.778 0.252 RESID 23 (E): CB 27.200 27.200 27.781 -0.581 RESID 23 (E): H 9.610 9.610 9.021 0.589 RESID 24 (E): N 110.300 110.300 113.131 -2.831 RESID 24 (E): HA 3.780 3.780 3.902 -0.122 RESID 24 (E): CA 58.320 58.320 57.534 0.786 RESID 24 (E): CB 28.220 28.220 28.500 -0.280 RESID 24 (E): H 8.660 8.660 8.641 0.019 RESID 25 (S): N 117.700 117.700 113.029 4.671 RESID 25 (S): HA 4.890 4.890 4.814 0.076 RESID 25 (S): CA 56.540 56.540 55.577 0.963 RESID 25 (S): CB 64.720 64.720 65.248 -0.528 RESID 25 (S): H 7.900 7.900 7.843 0.057 RESID 26 (P): HA 4.995 4.995 4.838 0.157 RESID 26 (P): CA 61.750 61.750 63.130 -1.380 RESID 26 (P): CB 32.660 32.660 31.612 1.048 RESID 27 (Y): N 118.100 118.100 123.998 -5.898 RESID 27 (Y): HA 5.910 5.910 4.976 0.934 RESID 27 (Y): CA 56.830 56.830 55.157 1.673 RESID 27 (Y): CB 42.810 42.810 42.610 0.200 RESID 27 (Y): H 9.040 9.040 8.759 0.281 RESID 28 (C): N 122.230 122.230 119.658 2.572 RESID 28 (C): HA 4.850 4.850 4.667 0.183 RESID 28 (C): CA 58.110 58.110 58.440 -0.330 RESID 28 (C): CB 30.530 30.530 29.134 1.396 RESID 28 (C): H 9.850 9.850 8.341 1.509 RESID 29 (V): N 118.200 118.200 122.350 -4.150 RESID 29 (V): HA 3.650 3.650 3.717 -0.067 RESID 29 (V): CA 67.400 67.400 66.719 0.681 RESID 29 (V): CB 31.860 31.860 30.794 1.066 RESID 29 (V): H 8.430 8.430 9.057 -0.627 RESID 30 (V): N 119.570 119.570 118.616 0.954 RESID 30 (V): HA 3.860 3.860 3.629 0.231 RESID 30 (V): CA 66.450 66.450 66.079 0.371 RESID 30 (V): CB 31.540 31.540 30.384 1.156 RESID 30 (V): H 7.700 7.700 8.250 -0.550 RESID 31 (C): N 125.890 125.890 119.575 6.315 RESID 31 (C): HA 3.830 3.830 3.917 -0.087 RESID 31 (C): CA 65.850 65.850 64.299 1.551 RESID 31 (C): CB 29.510 29.510 25.576 3.934 RESID 31 (C): H 9.050 9.050 7.570 1.480 RESID 32 (F): N 119.000 119.000 119.225 -0.225 RESID 32 (F): HA 3.780 3.780 3.704 0.076 RESID 32 (F): CA 62.610 62.610 61.907 0.703 RESID 32 (F): CB 39.920 39.920 39.075 0.845 RESID 32 (F): H 9.080 9.080 7.888 1.192 RESID 33 (E): N 117.470 117.470 117.914 -0.444 RESID 33 (E): HA 3.760 3.760 4.005 -0.245 RESID 33 (E): CA 59.210 59.210 59.456 -0.246 RESID 33 (E): CB 29.480 29.480 29.424 0.056 RESID 33 (E): H 8.510 8.510 7.926 0.584 RESID 34 (T): N 114.140 114.140 115.174 -1.034 RESID 34 (T): HA 3.730 3.730 3.939 -0.209 RESID 34 (T): CA 65.890 65.890 66.156 -0.266 RESID 34 (T): CB 69.210 69.210 68.743 0.466 RESID 34 (T): H 7.880 7.880 8.162 -0.282 RESID 35 (L): N 117.980 117.980 118.460 -0.480 RESID 35 (L): HA 3.650 3.650 3.962 -0.312 RESID 35 (L): CA 56.860 56.860 57.167 -0.307 RESID 35 (L): CB 41.870 41.870 41.723 0.147 RESID 35 (L): H 7.660 7.660 7.709 -0.049 RESID 36 (F): N 113.900 113.900 114.079 -0.179 RESID 36 (F): HA 4.597 4.597 4.418 0.179 RESID 36 (F): CA 56.860 56.860 56.343 0.517 RESID 36 (F): CB 40.570 40.570 38.121 2.449 RESID 36 (F): H 7.730 7.730 6.614 1.116 RESID 37 (A): N 121.920 121.920 123.383 -1.463 RESID 37 (A): HA 4.070 4.070 4.092 -0.022 RESID 37 (A): CA 52.900 52.900 52.373 0.527 RESID 37 (A): CB 19.770 19.770 19.702 0.068 RESID 37 (A): H 7.090 7.090 7.905 -0.815 RESID 38 (N): N 119.230 119.230 118.588 0.642 RESID 38 (N): HA 4.450 4.450 4.626 -0.176 RESID 38 (N): CA 52.850 52.850 52.522 0.328 RESID 38 (N): CB 38.950 38.950 39.748 -0.798 RESID 38 (N): H 8.790 8.790 8.238 0.552 RESID 39 (T): N 116.330 116.330 115.852 0.478 RESID 39 (T): HA 3.990 3.990 4.470 -0.480 RESID 39 (T): CA 62.130 62.130 62.318 -0.188 RESID 39 (T): CB 69.920 69.920 69.529 0.391 RESID 39 (T): H 8.540 8.540 8.194 0.346 RESID 40 (C): N 126.950 126.950 128.055 -1.105 RESID 40 (C): HA 4.300 4.300 4.420 -0.120 RESID 40 (C): CA 58.350 58.350 57.094 1.256 RESID 40 (C): CB 31.600 31.600 26.627 4.973 RESID 40 (C): H 7.940 7.940 8.456 -0.516 RESID 41 (E): N 130.560 130.560 127.581 2.979 RESID 41 (E): HA 3.690 3.690 3.844 -0.154 RESID 41 (E): CA 58.600 58.600 59.128 -0.528 RESID 41 (E): CB 30.460 30.460 29.437 1.023 RESID 41 (E): H 8.810 8.810 8.660 0.150 RESID 42 (E): N 119.680 119.680 118.389 1.291 RESID 42 (E): HA 4.570 4.570 4.342 0.228 RESID 42 (E): CA 58.000 58.000 58.105 -0.105 RESID 42 (E): CB 31.680 31.680 30.522 1.158 RESID 42 (E): H 8.500 8.500 8.093 0.407 RESID 43 (C): N 115.600 115.600 116.421 -0.821 RESID 43 (C): HA 5.010 5.010 4.536 0.474 RESID 43 (C): CA 58.810 58.810 60.180 -1.370 RESID 43 (C): CB 31.580 31.580 29.142 2.438 RESID 43 (C): H 8.120 8.120 7.977 0.143 RESID 44 (G): N 112.100 112.100 106.948 5.152 RESID 44 (G): CA 46.420 46.420 45.340 1.081 RESID 44 (G): H 7.900 7.900 8.607 -0.707 RESID 45 (K): N 121.210 121.210 121.995 -0.785 RESID 45 (K): HA 4.840 4.840 4.728 0.112 RESID 45 (K): CA 54.360 54.360 52.892 1.468 RESID 45 (K): CB 32.430 32.430 32.588 -0.158 RESID 45 (K): H 8.180 8.180 7.860 0.320 RESID 46 (P): HA 4.477 4.477 4.630 -0.153 RESID 46 (P): CA 62.700 62.700 62.958 -0.258 RESID 46 (P): CB 32.490 32.490 32.114 0.376 RESID 47 (I): N 125.280 125.280 122.941 2.339 RESID 47 (I): HA 3.830 3.830 4.313 -0.483 RESID 47 (I): CA 61.040 61.040 60.669 0.371 RESID 47 (I): CB 37.440 37.440 37.839 -0.399 RESID 47 (I): H 8.540 8.540 8.889 -0.349 RESID 48 (G): N 114.120 114.120 113.739 0.381 RESID 48 (G): CA 45.240 45.240 44.485 0.755 RESID 48 (G): H 8.660 8.660 8.603 0.057 RESID 49 (C): N 117.140 117.140 120.209 -3.069 RESID 49 (C): HA 4.280 4.280 4.491 -0.211 RESID 49 (C): CA 60.880 60.880 59.510 1.370 RESID 49 (C): CB 27.650 27.650 27.286 0.364 RESID 49 (C): H 9.210 9.210 8.603 0.607 RESID 50 (D): N 119.300 119.300 121.338 -2.038 RESID 50 (D): HA 4.620 4.620 4.696 -0.076 RESID 50 (D): CA 54.160 54.160 54.901 -0.741 RESID 50 (D): CB 40.380 40.380 40.286 0.094 RESID 50 (D): H 8.800 8.800 8.536 0.264 RESID 51 (C): N 118.150 118.150 116.075 2.075 RESID 51 (C): HA 4.620 4.620 4.653 -0.033 RESID 51 (C): CA 58.030 58.030 57.371 0.659 RESID 51 (C): CB 30.090 30.090 31.924 -1.834 RESID 51 (C): H 7.590 7.590 7.812 -0.222 RESID 52 (K): N 123.800 123.800 122.789 1.011 RESID 52 (K): HA 4.180 4.180 4.363 -0.183 RESID 52 (K): CA 57.240 57.240 56.172 1.068 RESID 52 (K): CB 33.030 33.030 31.441 1.589 RESID 52 (K): H 8.600 8.600 8.581 0.019 RESID 53 (D): N 124.900 124.900 123.133 1.767 RESID 53 (D): HA 4.230 4.230 4.756 -0.526 RESID 53 (D): CA 53.130 53.130 53.358 -0.228 RESID 53 (D): CB 42.230 42.230 40.764 1.466 RESID 53 (D): H 8.250 8.250 8.326 -0.076 RESID 54 (L): N 130.160 130.160 124.264 5.896 RESID 54 (L): HA 4.440 4.440 4.508 -0.068 RESID 54 (L): CA 53.340 53.340 55.438 -2.098 RESID 54 (L): CB 41.170 41.170 43.021 -1.851 RESID 54 (L): H 8.670 8.670 8.904 -0.234 RESID 55 (S): N 113.820 113.820 121.279 -7.459 RESID 55 (S): HA 5.580 5.580 5.123 0.457 RESID 55 (S): CA 55.850 55.850 56.780 -0.930 RESID 55 (S): CB 67.300 67.300 64.505 2.795 RESID 55 (S): H 8.160 8.160 8.478 -0.318 RESID 56 (Y): N 122.610 122.610 127.848 -5.238 RESID 56 (Y): HA 4.620 4.620 4.642 -0.022 RESID 56 (Y): CA 58.810 58.810 59.049 -0.239 RESID 56 (Y): CB 41.000 41.000 41.742 -0.742 RESID 56 (Y): H 8.450 8.450 8.598 -0.148 RESID 57 (K): N 126.020 126.020 128.118 -2.098 RESID 57 (K): HA 3.470 3.470 3.955 -0.485 RESID 57 (K): CA 58.100 58.100 57.828 0.272 RESID 57 (K): CB 29.480 29.480 31.372 -1.892 RESID 57 (K): H 8.920 8.920 8.971 -0.051 RESID 58 (D): HA 3.830 3.830 4.263 -0.433 RESID 58 (D): CA 54.900 54.900 55.836 -0.935 RESID 58 (D): CB 40.080 40.080 40.677 -0.597 RESID 58 (D): H 8.400 8.400 8.548 -0.148 RESID 59 (R): N 121.190 121.190 116.434 4.756 RESID 59 (R): HA 4.250 4.250 4.417 -0.167 RESID 59 (R): CA 55.580 55.580 54.258 1.322 RESID 59 (R): CB 33.460 33.460 33.742 -0.282 RESID 59 (R): H 7.980 7.980 7.838 0.142 RESID 60 (H): N 118.420 118.420 117.592 0.828 RESID 60 (H): HA 5.270 5.270 5.581 -0.311 RESID 60 (H): CA 55.010 55.010 55.221 -0.211 RESID 60 (H): CB 32.380 32.380 33.262 -0.882 RESID 60 (H): H 8.350 8.350 8.178 0.172 RESID 61 (W): N 119.990 119.990 118.414 1.576 RESID 61 (W): HA 5.930 5.930 4.776 1.154 RESID 61 (W): CA 57.400 57.400 57.102 0.298 RESID 61 (W): CB 35.380 35.380 34.144 1.236 RESID 61 (W): H 9.310 9.310 9.296 0.014 RESID 62 (H): N 117.270 117.270 121.418 -4.148 RESID 62 (H): HA 4.600 4.600 4.849 -0.249 RESID 62 (H): CA 59.210 59.210 57.369 1.841 RESID 62 (H): CB 31.200 31.200 30.449 0.751 RESID 62 (H): H 8.430 8.430 9.138 -0.708 RESID 63 (E): N 124.640 124.640 128.795 -4.155 RESID 63 (E): HA 3.827 3.827 3.952 -0.125 RESID 63 (E): CA 61.020 61.020 59.630 1.390 RESID 63 (E): CB 30.310 30.310 29.688 0.622 RESID 63 (E): H 9.040 9.040 8.393 0.647 RESID 64 (A): N 117.050 117.050 117.899 -0.849 RESID 64 (A): HA 4.230 4.230 4.265 -0.035 RESID 64 (A): CA 54.000 54.000 53.077 0.923 RESID 64 (A): CB 18.880 18.880 18.988 -0.108 RESID 64 (A): H 8.680 8.680 8.324 0.356 RESID 65 (C): N 115.380 115.380 117.090 -1.710 RESID 65 (C): HA 4.295 4.295 4.096 0.199 RESID 65 (C): CA 59.850 59.850 60.165 -0.315 RESID 65 (C): CB 32.840 32.840 26.871 5.969 RESID 65 (C): H 7.490 7.490 8.147 -0.657 RESID 66 (F): N 122.020 122.020 123.132 -1.112 RESID 66 (F): HA 3.890 3.890 3.822 0.068 RESID 66 (F): CA 57.010 57.010 58.484 -1.474 RESID 66 (F): CB 38.070 38.070 38.197 -0.127 RESID 66 (F): H 7.110 7.110 7.550 -0.440 RESID 67 (H): N 121.280 121.280 121.971 -0.691 RESID 67 (H): HA 4.720 4.720 5.286 -0.566 RESID 67 (H): CA 52.730 52.730 52.827 -0.097 RESID 67 (H): CB 32.230 32.230 30.821 1.409 RESID 67 (H): H 7.380 7.380 7.675 -0.295 RESID 68 (C): N 121.590 121.590 118.860 2.730 RESID 68 (C): HA 3.960 3.960 4.958 -0.998 RESID 68 (C): CA 59.790 59.790 57.972 1.818 RESID 68 (C): CB 31.200 31.200 29.327 1.873 RESID 68 (C): H 8.530 8.530 8.396 0.134 RESID 69 (S): N 126.530 126.530 119.669 6.861 RESID 69 (S): HA 4.310 4.310 4.066 0.244 RESID 69 (S): CA 61.760 61.760 60.850 0.910 RESID 69 (S): CB 64.040 64.040 63.355 0.685 RESID 69 (S): H 9.460 9.460 8.691 0.769 RESID 70 (Q): N 122.370 122.370 118.429 3.941 RESID 70 (Q): HA 4.510 4.510 4.381 0.129 RESID 70 (Q): CA 57.840 57.840 57.401 0.438 RESID 70 (Q): CB 30.430 30.430 29.406 1.024 RESID 70 (Q): H 8.980 8.980 7.893 1.087 RESID 71 (C): N 118.860 118.860 115.770 3.090 RESID 71 (C): HA 4.720 4.720 4.712 0.008 RESID 71 (C): CA 59.770 59.770 58.426 1.344 RESID 71 (C): CB 31.910 31.910 28.166 3.744 RESID 71 (C): H 8.220 8.220 7.708 0.512 RESID 72 (R): N 114.380 114.380 115.956 -1.576 RESID 72 (R): HA 3.965 3.965 3.774 0.191 RESID 72 (R): CA 58.030 58.030 57.203 0.827 RESID 72 (R): CB 27.720 27.720 27.240 0.480 RESID 72 (R): H 7.380 7.380 7.858 -0.478 RESID 73 (N): N 121.480 121.480 116.509 4.971 RESID 73 (N): HA 4.630 4.630 4.662 -0.032 RESID 73 (N): CA 54.110 54.110 53.585 0.525 RESID 73 (N): CB 38.870 38.870 39.753 -0.883 RESID 73 (N): H 8.722 8.722 7.986 0.736 RESID 74 (S): N 114.710 114.710 117.905 -3.195 RESID 74 (S): HA 4.060 4.060 4.870 -0.810 RESID 74 (S): CA 59.357 59.357 58.441 0.916 RESID 74 (S): CB 63.300 63.300 63.293 0.007 RESID 74 (S): H 8.690 8.690 8.608 0.082 RESID 75 (L): N 125.757 125.757 127.766 -2.009 RESID 75 (L): HA 4.280 4.280 4.334 -0.054 RESID 75 (L): CA 53.510 53.510 54.780 -1.270 RESID 75 (L): CB 42.200 42.200 41.706 0.494 RESID 75 (L): H 7.970 7.970 8.088 -0.118 RESID 76 (V): N 120.860 120.860 124.259 -3.399 RESID 76 (V): HA 3.570 3.570 3.881 -0.311 RESID 76 (V): CA 65.420 65.420 60.887 4.533 RESID 76 (V): CB 31.540 31.540 34.774 -3.234 RESID 76 (V): H 7.830 7.830 8.026 -0.196 RESID 77 (D): N 122.360 122.360 121.844 0.516 RESID 77 (D): HA 4.230 4.230 4.419 -0.189 RESID 77 (D): CA 56.200 56.200 55.751 0.449 RESID 77 (D): CB 39.380 39.380 40.316 -0.936 RESID 77 (D): H 8.910 8.910 8.383 0.527 RESID 78 (K): N 118.100 118.100 118.811 -0.711 RESID 78 (K): HA 4.870 4.870 4.611 0.259 RESID 78 (K): CA 56.960 56.960 53.489 3.471 RESID 78 (K): CB 34.680 34.680 33.675 1.005 RESID 78 (K): H 7.660 7.660 7.568 0.092 RESID 79 (P): HA 4.460 4.460 4.155 0.305 RESID 79 (P): CA 62.520 62.520 62.863 -0.343 RESID 79 (P): CB 32.160 32.160 31.905 0.255 RESID 80 (F): N 114.050 114.050 117.563 -3.513 RESID 80 (F): HA 4.910 4.910 4.958 -0.048 RESID 80 (F): CA 56.060 56.060 55.398 0.662 RESID 80 (F): CB 42.410 42.410 41.228 1.182 RESID 80 (F): H 7.510 7.510 7.306 0.204 RESID 81 (A): N 123.290 123.290 123.636 -0.346 RESID 81 (A): HA 4.310 4.310 4.347 -0.037 RESID 81 (A): CA 50.450 50.450 50.374 0.076 RESID 81 (A): CB 21.920 21.920 18.918 3.002 RESID 81 (A): H 9.030 9.030 9.014 0.016 RESID 82 (A): N 122.490 122.490 128.408 -5.918 RESID 82 (A): HA 5.110 5.110 4.391 0.719 RESID 82 (A): CA 51.100 51.100 51.937 -0.837 RESID 82 (A): CB 21.130 21.130 18.816 2.314 RESID 82 (A): H 8.240 8.240 8.593 -0.353 RESID 83 (K): N 123.580 123.580 125.884 -2.304 RESID 83 (K): HA 4.490 4.490 4.486 0.004 RESID 83 (K): CA 55.800 55.800 55.604 0.196 RESID 83 (K): CB 34.720 34.720 34.103 0.617 RESID 83 (K): H 8.400 8.400 8.326 0.074 RESID 84 (E): N 125.470 125.470 119.581 5.889 RESID 84 (E): HA 3.820 3.820 4.132 -0.312 RESID 84 (E): CA 58.620 58.620 59.101 -0.481 RESID 84 (E): CB 27.210 27.210 29.557 -2.347 RESID 84 (E): H 9.320 9.320 8.677 0.643 RESID 85 (D): N 118.550 118.550 114.332 4.218 RESID 85 (D): HA 4.600 4.600 4.769 -0.169 RESID 85 (D): CA 55.400 55.400 53.901 1.499 RESID 85 (D): CB 40.400 40.400 42.333 -1.933 RESID 85 (D): H 8.730 8.730 8.370 0.360 RESID 86 (Q): N 119.050 119.050 117.679 1.371 RESID 86 (Q): HA 4.540 4.540 4.679 -0.139 RESID 86 (Q): CA 55.100 55.100 54.071 1.029 RESID 86 (Q): CB 31.110 31.110 31.932 -0.822 RESID 86 (Q): H 8.170 8.170 7.614 0.556 RESID 87 (L): N 123.110 123.110 121.323 1.787 RESID 87 (L): HA 4.620 4.620 5.218 -0.598 RESID 87 (L): CA 54.520 54.520 53.999 0.521 RESID 87 (L): CB 42.700 42.700 44.618 -1.919 RESID 87 (L): H 8.490 8.490 8.520 -0.030 RESID 88 (L): N 123.690 123.690 120.193 3.497 RESID 88 (L): HA 5.880 5.880 4.950 0.930 RESID 88 (L): CA 53.340 53.340 52.814 0.526 RESID 88 (L): CB 47.190 47.190 47.814 -0.624 RESID 88 (L): H 8.930 8.930 8.319 0.611 RESID 89 (C): N 122.270 122.270 119.695 2.575 RESID 89 (C): HA 4.780 4.780 4.828 -0.048 RESID 89 (C): CA 57.640 57.640 59.211 -1.571 RESID 89 (C): CB 30.940 30.940 28.188 2.752 RESID 89 (C): H 9.430 9.430 9.038 0.392 RESID 90 (T): N 110.620 110.620 116.973 -6.353 RESID 90 (T): HA 3.900 3.900 3.974 -0.074 RESID 90 (T): CA 65.460 65.460 65.966 -0.506 RESID 90 (T): CB 68.670 68.670 68.860 -0.190 RESID 90 (T): H 8.410 8.410 8.821 -0.411 RESID 91 (D): N 123.470 123.470 121.728 1.742 RESID 91 (D): HA 4.490 4.490 4.653 -0.163 RESID 91 (D): CA 57.810 57.810 57.130 0.680 RESID 91 (D): CB 41.160 41.160 40.462 0.698 RESID 91 (D): H 8.150 8.150 8.465 -0.315 RESID 92 (C): N 123.800 123.800 119.701 4.099 RESID 92 (C): HA 3.970 3.970 4.246 -0.276 RESID 92 (C): CA 64.100 64.100 61.225 2.875 RESID 92 (C): CB 30.090 30.090 25.569 4.521 RESID 92 (C): H 8.580 8.580 7.934 0.646 RESID 93 (Y): N 120.730 120.730 121.007 -0.277 RESID 93 (Y): HA 4.140 4.140 4.097 0.043 RESID 93 (Y): CA 60.380 60.380 61.527 -1.147 RESID 93 (Y): CB 39.300 39.300 38.446 0.854 RESID 93 (Y): H 8.540 8.540 9.172 -0.632 RESID 94 (S): N 115.010 115.010 113.149 1.861 RESID 94 (S): HA 4.220 4.220 4.197 0.023 RESID 94 (S): CA 59.300 59.300 61.744 -2.444 RESID 94 (S): CB 63.660 63.660 62.465 1.196 RESID 94 (S): H 7.750 7.750 8.088 -0.338 RESID 95 (N): N 119.820 119.820 119.268 0.552 RESID 95 (N): HA 4.510 4.510 4.576 -0.066 RESID 95 (N): CA 53.880 53.880 55.718 -1.838 RESID 95 (N): CB 39.300 39.300 38.865 0.435 RESID 95 (N): H 7.780 7.780 7.842 -0.062 RESID 96 (E): N 119.820 119.820 117.606 2.214 RESID 96 (E): HA 4.096 4.096 4.246 -0.150 RESID 96 (E): CA 56.910 56.910 57.093 -0.183 RESID 96 (E): CB 30.220 30.220 29.494 0.726 RESID 96 (E): H 7.950 7.950 7.653 0.297 RESID 97 (Y): N 120.370 120.370 121.527 -1.157 RESID 97 (Y): HA 4.620 4.620 3.982 0.638 RESID 97 (Y): CA 57.700 57.700 60.049 -2.349 RESID 97 (Y): CB 38.710 38.710 38.190 0.520 RESID 97 (Y): H 8.070 8.070 8.517 -0.447 N HA C CA CB H RESID 3 (E): 2.078 0.137 ----- 0.173 0.357 0.246 RESID 4 (R): 1.922 -0.237 ----- 0.740 0.935 -0.249 RESID 5 (F): -0.385 0.071 ----- 0.081 0.099 -0.513 RESID 6 (D): 1.906 0.217 ----- -1.063 -0.380 0.371 RESID 7 (C): -1.467 -0.455 ----- 0.133 4.737 0.089 RESID 8 (H): -0.170 0.027 ----- -1.123 -0.662 -0.458 RESID 9 (H): 1.278 0.539 ----- 1.575 0.878 1.321 RESID 10 (C): 1.362 0.209 ----- 0.530 4.527 0.746 RESID 11 (N): -2.042 0.014 ----- 1.036 0.331 -0.942 RESID 12 (E): 2.763 -0.251 ----- 1.474 0.192 0.584 RESID 13 (S): -3.635 -0.403 ----- 0.366 0.204 -0.146 RESID 14 (L): -0.659 -0.027 ----- -1.663 0.583 1.148 RESID 15 (F): -0.172 -0.133 ----- 4.086 0.118 -0.691 RESID 16 (G): 3.777 ----- ----- 0.060 ----- 0.040 RESID 17 (K): -0.601 -0.026 ----- -0.045 1.641 0.801 RESID 18 (K): -2.364 -0.066 ----- -0.492 0.182 -0.277 RESID 19 (Y): 1.969 0.425 ----- -0.805 2.666 -0.258 RESID 20 (I): -0.345 -0.103 ----- -0.119 1.069 1.034 RESID 21 (L): -0.264 0.557 ----- -0.297 3.176 0.003 RESID 22 (R): -1.706 -0.091 ----- 1.661 0.246 0.016 RESID 23 (E): 3.141 -0.122 ----- 0.252 -0.581 0.589 RESID 24 (E): -2.831 -0.122 ----- 0.786 -0.280 0.019 RESID 25 (S): 4.671 0.076 ----- 0.963 -0.528 0.057 RESID 26 (P): ----- 0.157 ----- -1.380 1.048 ----- RESID 27 (Y): -5.898 0.934 ----- 1.673 0.200 0.281 RESID 28 (C): 2.572 0.183 ----- -0.330 1.396 1.509 RESID 29 (V): -4.150 -0.067 ----- 0.681 1.066 -0.627 RESID 30 (V): 0.954 0.231 ----- 0.371 1.156 -0.550 RESID 31 (C): 6.315 -0.087 ----- 1.551 3.934 1.480 RESID 32 (F): -0.225 0.076 ----- 0.703 0.845 1.192 RESID 33 (E): -0.444 -0.245 ----- -0.246 0.056 0.584 RESID 34 (T): -1.034 -0.209 ----- -0.266 0.466 -0.282 RESID 35 (L): -0.480 -0.312 ----- -0.307 0.147 -0.049 RESID 36 (F): -0.179 0.179 ----- 0.517 2.449 1.116 RESID 37 (A): -1.463 -0.022 ----- 0.527 0.068 -0.815 RESID 38 (N): 0.642 -0.176 ----- 0.328 -0.798 0.552 RESID 39 (T): 0.478 -0.480 ----- -0.188 0.391 0.346 RESID 40 (C): -1.105 -0.120 ----- 1.256 4.973 -0.516 RESID 41 (E): 2.979 -0.154 ----- -0.528 1.023 0.150 RESID 42 (E): 1.291 0.228 ----- -0.105 1.158 0.407 RESID 43 (C): -0.821 0.474 ----- -1.370 2.438 0.143 RESID 44 (G): 5.152 ----- ----- 1.081 ----- -0.707 RESID 45 (K): -0.785 0.112 ----- 1.468 -0.158 0.320 RESID 46 (P): ----- -0.153 ----- -0.258 0.376 ----- RESID 47 (I): 2.339 -0.483 ----- 0.371 -0.399 -0.349 RESID 48 (G): 0.381 ----- ----- 0.755 ----- 0.057 RESID 49 (C): -3.069 -0.211 ----- 1.370 0.364 0.607 RESID 50 (D): -2.038 -0.076 ----- -0.741 0.094 0.264 RESID 51 (C): 2.075 -0.033 ----- 0.659 -1.834 -0.222 RESID 52 (K): 1.011 -0.183 ----- 1.068 1.589 0.019 RESID 53 (D): 1.767 -0.526 ----- -0.228 1.466 -0.076 RESID 54 (L): 5.896 -0.068 ----- -2.098 -1.851 -0.234 RESID 55 (S): -7.459 0.457 ----- -0.930 2.795 -0.318 RESID 56 (Y): -5.238 -0.022 ----- -0.239 -0.742 -0.148 RESID 57 (K): -2.098 -0.485 ----- 0.272 -1.892 -0.051 RESID 58 (D): ----- -0.433 ----- -0.935 -0.597 -0.148 RESID 59 (R): 4.756 -0.167 ----- 1.322 -0.282 0.142 RESID 60 (H): 0.828 -0.311 ----- -0.211 -0.882 0.172 RESID 61 (W): 1.576 1.154 ----- 0.298 1.236 0.014 RESID 62 (H): -4.148 -0.249 ----- 1.841 0.751 -0.708 RESID 63 (E): -4.155 -0.125 ----- 1.390 0.622 0.647 RESID 64 (A): -0.849 -0.035 ----- 0.923 -0.108 0.356 RESID 65 (C): -1.710 0.199 ----- -0.315 5.969 -0.657 RESID 66 (F): -1.112 0.068 ----- -1.474 -0.127 -0.440 RESID 67 (H): -0.691 -0.566 ----- -0.097 1.409 -0.295 RESID 68 (C): 2.730 -0.998 ----- 1.818 1.873 0.134 RESID 69 (S): 6.861 0.244 ----- 0.910 0.685 0.769 RESID 70 (Q): 3.941 0.129 ----- 0.438 1.024 1.087 RESID 71 (C): 3.090 0.008 ----- 1.344 3.744 0.512 RESID 72 (R): -1.576 0.191 ----- 0.827 0.480 -0.478 RESID 73 (N): 4.971 -0.032 ----- 0.525 -0.883 0.736 RESID 74 (S): -3.195 -0.810 ----- 0.916 0.007 0.082 RESID 75 (L): -2.009 -0.054 ----- -1.270 0.494 -0.118 RESID 76 (V): -3.399 -0.311 ----- 4.533 -3.234 -0.196 RESID 77 (D): 0.516 -0.189 ----- 0.449 -0.936 0.527 RESID 78 (K): -0.711 0.259 ----- 3.471 1.005 0.092 RESID 79 (P): ----- 0.305 ----- -0.343 0.255 ----- RESID 80 (F): -3.513 -0.048 ----- 0.662 1.182 0.204 RESID 81 (A): -0.346 -0.037 ----- 0.076 3.002 0.016 RESID 82 (A): -5.918 0.719 ----- -0.837 2.314 -0.353 RESID 83 (K): -2.304 0.004 ----- 0.196 0.617 0.074 RESID 84 (E): 5.889 -0.312 ----- -0.481 -2.347 0.643 RESID 85 (D): 4.218 -0.169 ----- 1.499 -1.933 0.360 RESID 86 (Q): 1.371 -0.139 ----- 1.029 -0.822 0.556 RESID 87 (L): 1.787 -0.598 ----- 0.521 -1.919 -0.030 RESID 88 (L): 3.497 0.930 ----- 0.526 -0.624 0.611 RESID 89 (C): 2.575 -0.048 ----- -1.571 2.752 0.392 RESID 90 (T): -6.353 -0.074 ----- -0.506 -0.190 -0.411 RESID 91 (D): 1.742 -0.163 ----- 0.680 0.698 -0.315 RESID 92 (C): 4.099 -0.276 ----- 2.875 4.521 0.646 RESID 93 (Y): -0.277 0.043 ----- -1.147 0.854 -0.632 RESID 94 (S): 1.861 0.023 ----- -2.444 1.196 -0.338 RESID 95 (N): 0.552 -0.066 ----- -1.838 0.435 -0.062 RESID 96 (E): 2.214 -0.150 ----- -0.183 0.726 0.297 RESID 97 (Y): -1.157 0.638 ----- -2.349 0.520 -0.447 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 92 Average Difference: -0.203 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 99 Average Difference: 0.009 +/- 0.341 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: 1.242 ppm Count: 96 Average Difference: -0.269 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.764 ppm Count: 93 Average Difference: -0.697 +/- 1.629 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 93 Average Difference: -0.114 +/- 0.538 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.015 -2.445 RESID 2 (T): HA 4.240 4.240 4.287 -0.047 RESID 2 (T): CA 62.130 62.130 62.927 -0.797 RESID 2 (T): CB 69.250 69.250 69.053 0.197 RESID 2 (T): H 8.090 8.090 8.143 -0.053 RESID 3 (E): N 122.880 122.880 120.525 2.355 RESID 3 (E): HA 4.280 4.280 4.223 0.057 RESID 3 (E): CA 56.860 56.860 56.401 0.459 RESID 3 (E): CB 30.570 30.570 30.196 0.374 RESID 3 (E): H 8.280 8.280 8.048 0.232 RESID 4 (R): N 121.330 121.330 119.244 2.086 RESID 4 (R): HA 4.300 4.300 4.543 -0.243 RESID 4 (R): CA 55.870 55.870 55.207 0.663 RESID 4 (R): CB 31.640 31.640 30.749 0.891 RESID 4 (R): H 8.280 8.280 8.518 -0.238 RESID 5 (F): N 125.490 125.490 125.018 0.472 RESID 5 (F): HA 4.610 4.610 4.532 0.078 RESID 5 (F): CA 56.380 56.380 56.405 -0.025 RESID 5 (F): CB 39.560 39.560 39.325 0.235 RESID 5 (F): H 8.290 8.290 8.758 -0.468 RESID 6 (D): N 123.260 123.260 121.245 2.015 RESID 6 (D): HA 5.045 5.045 4.795 0.250 RESID 6 (D): CA 52.180 52.180 53.141 -0.961 RESID 6 (D): CB 44.210 44.210 45.084 -0.874 RESID 6 (D): H 7.940 7.940 7.565 0.375 RESID 7 (C): N 121.440 121.440 122.401 -0.961 RESID 7 (C): HA 3.960 3.960 4.428 -0.468 RESID 7 (C): CA 59.820 59.820 59.420 0.400 RESID 7 (C): CB 30.950 30.950 26.234 4.716 RESID 7 (C): H 8.700 8.700 8.678 0.022 RESID 8 (H): N 129.390 129.390 129.809 -0.419 RESID 8 (H): HA 4.200 4.200 4.216 -0.016 RESID 8 (H): CA 58.240 58.240 59.644 -1.404 RESID 8 (H): CB 29.480 29.480 30.111 -0.631 RESID 8 (H): H 9.160 9.160 9.634 -0.474 RESID 9 (H): N 118.740 118.740 117.538 1.202 RESID 9 (H): HA 4.880 4.880 4.380 0.500 RESID 9 (H): CA 58.680 58.680 57.217 1.463 RESID 9 (H): CB 31.040 31.040 30.054 0.986 RESID 9 (H): H 9.270 9.270 7.953 1.317 RESID 10 (C): N 118.600 118.600 117.197 1.403 RESID 10 (C): HA 4.600 4.600 4.471 0.129 RESID 10 (C): CA 59.600 59.600 59.135 0.466 RESID 10 (C): CB 32.330 32.330 28.127 4.203 RESID 10 (C): H 8.550 8.550 7.838 0.712 RESID 11 (N): N 116.220 116.220 117.279 -1.059 RESID 11 (N): HA 4.410 4.410 4.362 0.048 RESID 11 (N): CA 55.640 55.640 54.424 1.216 RESID 11 (N): CB 38.200 38.200 36.404 1.796 RESID 11 (N): H 7.690 7.690 8.659 -0.969 RESID 12 (E): N 120.330 120.330 118.081 2.249 RESID 12 (E): HA 4.220 4.220 4.565 -0.345 RESID 12 (E): CA 56.700 56.700 54.753 1.947 RESID 12 (E): CB 30.910 30.910 31.145 -0.235 RESID 12 (E): H 8.210 8.210 7.687 0.523 RESID 13 (S): N 116.190 116.190 120.432 -4.242 RESID 13 (S): HA 4.060 4.060 4.293 -0.233 RESID 13 (S): CA 59.350 59.350 59.692 -0.342 RESID 13 (S): CB 63.820 63.820 63.515 0.305 RESID 13 (S): H 8.520 8.520 8.692 -0.172 RESID 14 (L): N 126.060 126.060 124.400 1.660 RESID 14 (L): HA 4.310 4.310 4.340 -0.030 RESID 14 (L): CA 54.100 54.100 55.621 -1.522 RESID 14 (L): CB 42.200 42.200 41.774 0.426 RESID 14 (L): H 8.910 8.910 7.840 1.070 RESID 15 (F): N 120.660 120.660 121.008 -0.348 RESID 15 (F): HA 4.480 4.480 4.610 -0.130 RESID 15 (F): CA 60.400 60.400 56.418 3.982 RESID 15 (F): CB 38.130 38.130 37.890 0.240 RESID 15 (F): H 7.820 7.820 8.502 -0.682 RESID 16 (G): N 114.730 114.730 110.947 3.783 RESID 16 (G): CA 45.900 45.900 45.796 0.104 RESID 16 (G): H 8.860 8.860 8.816 0.044 RESID 17 (K): N 119.580 119.580 119.728 -0.148 RESID 17 (K): HA 4.480 4.480 4.471 0.009 RESID 17 (K): CA 54.460 54.460 54.642 -0.183 RESID 17 (K): CB 35.800 35.800 33.934 1.866 RESID 17 (K): H 8.030 8.030 7.245 0.785 RESID 18 (K): N 120.330 120.330 121.739 -1.409 RESID 18 (K): HA 4.280 4.280 4.337 -0.057 RESID 18 (K): CA 56.800 56.800 57.498 -0.698 RESID 18 (K): CB 33.010 33.010 32.822 0.188 RESID 18 (K): H 8.190 8.190 8.519 -0.329 RESID 19 (Y): N 117.500 117.500 114.073 3.427 RESID 19 (Y): HA 5.240 5.240 4.745 0.495 RESID 19 (Y): CA 55.340 55.340 56.413 -1.073 RESID 19 (Y): CB 42.850 42.850 40.379 2.471 RESID 19 (Y): H 7.610 7.610 7.804 -0.194 RESID 20 (I): N 121.430 121.430 121.929 -0.499 RESID 20 (I): HA 4.137 4.137 4.241 -0.104 RESID 20 (I): CA 60.010 60.010 60.101 -0.091 RESID 20 (I): CB 41.570 41.570 40.588 0.982 RESID 20 (I): H 9.350 9.350 8.229 1.121 RESID 21 (L): N 126.720 126.720 126.957 -0.237 RESID 21 (L): HA 5.090 5.090 4.537 0.553 RESID 21 (L): CA 54.020 54.020 54.260 -0.240 RESID 21 (L): CB 43.720 43.720 40.491 3.229 RESID 21 (L): H 8.530 8.530 8.521 0.009 RESID 22 (R): N 123.930 123.930 126.077 -2.147 RESID 22 (R): HA 4.440 4.440 4.420 0.020 RESID 22 (R): CA 55.600 55.600 54.315 1.285 RESID 22 (R): CB 32.280 32.280 31.868 0.412 RESID 22 (R): H 9.080 9.080 9.031 0.049 RESID 23 (E): N 128.500 128.500 124.524 3.976 RESID 23 (E): HA 3.840 3.840 3.956 -0.116 RESID 23 (E): CA 58.030 58.030 57.908 0.122 RESID 23 (E): CB 27.200 27.200 27.433 -0.233 RESID 23 (E): H 9.610 9.610 8.986 0.624 RESID 24 (E): N 110.300 110.300 113.134 -2.834 RESID 24 (E): HA 3.780 3.780 3.887 -0.107 RESID 24 (E): CA 58.320 58.320 57.575 0.745 RESID 24 (E): CB 28.220 28.220 28.534 -0.314 RESID 24 (E): H 8.660 8.660 8.638 0.022 RESID 25 (S): N 117.700 117.700 112.896 4.804 RESID 25 (S): HA 4.890 4.890 4.826 0.064 RESID 25 (S): CA 56.540 56.540 55.723 0.817 RESID 25 (S): CB 64.720 64.720 65.191 -0.471 RESID 25 (S): H 7.900 7.900 7.905 -0.005 RESID 26 (P): HA 4.995 4.995 4.866 0.129 RESID 26 (P): CA 61.750 61.750 63.139 -1.389 RESID 26 (P): CB 32.660 32.660 31.648 1.012 RESID 27 (Y): N 118.100 118.100 123.807 -5.707 RESID 27 (Y): HA 5.910 5.910 4.977 0.933 RESID 27 (Y): CA 56.830 56.830 55.296 1.534 RESID 27 (Y): CB 42.810 42.810 42.674 0.136 RESID 27 (Y): H 9.040 9.040 8.965 0.075 RESID 28 (C): N 122.230 122.230 119.168 3.062 RESID 28 (C): HA 4.850 4.850 4.734 0.116 RESID 28 (C): CA 58.110 58.110 58.002 0.108 RESID 28 (C): CB 30.530 30.530 29.215 1.315 RESID 28 (C): H 9.850 9.850 8.358 1.492 RESID 29 (V): N 118.200 118.200 123.198 -4.998 RESID 29 (V): HA 3.650 3.650 3.649 0.001 RESID 29 (V): CA 67.400 67.400 66.653 0.747 RESID 29 (V): CB 31.860 31.860 31.546 0.314 RESID 29 (V): H 8.430 8.430 8.936 -0.506 RESID 30 (V): N 119.570 119.570 118.732 0.838 RESID 30 (V): HA 3.860 3.860 3.544 0.316 RESID 30 (V): CA 66.450 66.450 66.005 0.445 RESID 30 (V): CB 31.540 31.540 31.164 0.376 RESID 30 (V): H 7.700 7.700 8.178 -0.478 RESID 31 (C): N 125.890 125.890 119.236 6.654 RESID 31 (C): HA 3.830 3.830 3.908 -0.078 RESID 31 (C): CA 65.850 65.850 64.238 1.612 RESID 31 (C): CB 29.510 29.510 25.509 4.001 RESID 31 (C): H 9.050 9.050 7.650 1.400 RESID 32 (F): N 119.000 119.000 119.317 -0.317 RESID 32 (F): HA 3.780 3.780 3.693 0.087 RESID 32 (F): CA 62.610 62.610 61.770 0.841 RESID 32 (F): CB 39.920 39.920 39.026 0.893 RESID 32 (F): H 9.080 9.080 7.878 1.202 RESID 33 (E): N 117.470 117.470 118.593 -1.123 RESID 33 (E): HA 3.760 3.760 4.068 -0.308 RESID 33 (E): CA 59.210 59.210 59.442 -0.232 RESID 33 (E): CB 29.480 29.480 29.218 0.262 RESID 33 (E): H 8.510 8.510 8.202 0.308 RESID 34 (T): N 114.140 114.140 115.054 -0.914 RESID 34 (T): HA 3.730 3.730 3.941 -0.211 RESID 34 (T): CA 65.890 65.890 65.961 -0.071 RESID 34 (T): CB 69.210 69.210 68.765 0.445 RESID 34 (T): H 7.880 7.880 8.304 -0.424 RESID 35 (L): N 117.980 117.980 119.645 -1.665 RESID 35 (L): HA 3.650 3.650 3.942 -0.292 RESID 35 (L): CA 56.860 56.860 57.599 -0.739 RESID 35 (L): CB 41.870 41.870 42.032 -0.162 RESID 35 (L): H 7.660 7.660 7.899 -0.239 RESID 36 (F): N 113.900 113.900 113.783 0.117 RESID 36 (F): HA 4.597 4.597 4.443 0.154 RESID 36 (F): CA 56.860 56.860 56.319 0.541 RESID 36 (F): CB 40.570 40.570 38.212 2.358 RESID 36 (F): H 7.730 7.730 6.710 1.020 RESID 37 (A): N 121.920 121.920 123.383 -1.463 RESID 37 (A): HA 4.070 4.070 4.046 0.024 RESID 37 (A): CA 52.900 52.900 52.656 0.244 RESID 37 (A): CB 19.770 19.770 19.582 0.188 RESID 37 (A): H 7.090 7.090 7.899 -0.809 RESID 38 (N): N 119.230 119.230 119.051 0.179 RESID 38 (N): HA 4.450 4.450 4.669 -0.219 RESID 38 (N): CA 52.850 52.850 52.372 0.478 RESID 38 (N): CB 38.950 38.950 39.776 -0.826 RESID 38 (N): H 8.790 8.790 8.286 0.504 RESID 39 (T): N 116.330 116.330 116.023 0.307 RESID 39 (T): HA 3.990 3.990 4.456 -0.466 RESID 39 (T): CA 62.130 62.130 62.448 -0.318 RESID 39 (T): CB 69.920 69.920 69.438 0.482 RESID 39 (T): H 8.540 8.540 8.256 0.284 RESID 40 (C): N 126.950 126.950 128.150 -1.200 RESID 40 (C): HA 4.300 4.300 4.412 -0.112 RESID 40 (C): CA 58.350 58.350 57.197 1.153 RESID 40 (C): CB 31.600 31.600 26.793 4.807 RESID 40 (C): H 7.940 7.940 8.413 -0.473 RESID 41 (E): N 130.560 130.560 127.636 2.924 RESID 41 (E): HA 3.690 3.690 3.846 -0.156 RESID 41 (E): CA 58.600 58.600 59.090 -0.490 RESID 41 (E): CB 30.460 30.460 29.390 1.070 RESID 41 (E): H 8.810 8.810 8.680 0.130 RESID 42 (E): N 119.680 119.680 118.149 1.531 RESID 42 (E): HA 4.570 4.570 4.332 0.238 RESID 42 (E): CA 58.000 58.000 58.089 -0.089 RESID 42 (E): CB 31.680 31.680 30.622 1.058 RESID 42 (E): H 8.500 8.500 8.126 0.374 RESID 43 (C): N 115.600 115.600 116.297 -0.697 RESID 43 (C): HA 5.010 5.010 4.646 0.364 RESID 43 (C): CA 58.810 58.810 60.061 -1.251 RESID 43 (C): CB 31.580 31.580 29.575 2.005 RESID 43 (C): H 8.120 8.120 7.953 0.167 RESID 44 (G): N 112.100 112.100 107.779 4.321 RESID 44 (G): CA 46.420 46.420 45.216 1.204 RESID 44 (G): H 7.900 7.900 8.629 -0.729 RESID 45 (K): N 121.210 121.210 121.462 -0.252 RESID 45 (K): HA 4.840 4.840 4.696 0.144 RESID 45 (K): CA 54.360 54.360 52.684 1.676 RESID 45 (K): CB 32.430 32.430 32.787 -0.357 RESID 45 (K): H 8.180 8.180 7.834 0.346 RESID 46 (P): HA 4.477 4.477 4.538 -0.061 RESID 46 (P): CA 62.700 62.700 63.006 -0.306 RESID 46 (P): CB 32.490 32.490 32.040 0.450 RESID 47 (I): N 125.280 125.280 123.280 2.000 RESID 47 (I): HA 3.830 3.830 4.321 -0.491 RESID 47 (I): CA 61.040 61.040 60.819 0.222 RESID 47 (I): CB 37.440 37.440 37.514 -0.074 RESID 47 (I): H 8.540 8.540 8.888 -0.348 RESID 48 (G): N 114.120 114.120 113.481 0.639 RESID 48 (G): CA 45.240 45.240 44.721 0.519 RESID 48 (G): H 8.660 8.660 8.440 0.220 RESID 49 (C): N 117.140 117.140 117.835 -0.695 RESID 49 (C): HA 4.280 4.280 4.299 -0.019 RESID 49 (C): CA 60.880 60.880 59.751 1.129 RESID 49 (C): CB 27.650 27.650 28.494 -0.844 RESID 49 (C): H 9.210 9.210 8.444 0.766 RESID 50 (D): N 119.300 119.300 119.829 -0.529 RESID 50 (D): HA 4.620 4.620 4.589 0.031 RESID 50 (D): CA 54.160 54.160 54.929 -0.769 RESID 50 (D): CB 40.380 40.380 40.049 0.331 RESID 50 (D): H 8.800 8.800 8.375 0.425 RESID 51 (C): N 118.150 118.150 117.215 0.935 RESID 51 (C): HA 4.620 4.620 4.743 -0.123 RESID 51 (C): CA 58.030 58.030 57.322 0.708 RESID 51 (C): CB 30.090 30.090 31.904 -1.814 RESID 51 (C): H 7.590 7.590 7.390 0.200 RESID 52 (K): N 123.800 123.800 123.397 0.403 RESID 52 (K): HA 4.180 4.180 4.300 -0.120 RESID 52 (K): CA 57.240 57.240 56.278 0.962 RESID 52 (K): CB 33.030 33.030 31.369 1.661 RESID 52 (K): H 8.600 8.600 8.574 0.026 RESID 53 (D): N 124.900 124.900 123.722 1.178 RESID 53 (D): HA 4.230 4.230 4.568 -0.338 RESID 53 (D): CA 53.130 53.130 53.520 -0.390 RESID 53 (D): CB 42.230 42.230 40.341 1.889 RESID 53 (D): H 8.250 8.250 8.269 -0.019 RESID 54 (L): N 130.160 130.160 125.579 4.581 RESID 54 (L): HA 4.440 4.440 4.492 -0.052 RESID 54 (L): CA 53.340 53.340 55.829 -2.489 RESID 54 (L): CB 41.170 41.170 42.689 -1.519 RESID 54 (L): H 8.670 8.670 8.580 0.090 RESID 55 (S): N 113.820 113.820 121.719 -7.899 RESID 55 (S): HA 5.580 5.580 5.312 0.268 RESID 55 (S): CA 55.850 55.850 57.041 -1.191 RESID 55 (S): CB 67.300 67.300 64.749 2.551 RESID 55 (S): H 8.160 8.160 8.481 -0.321 RESID 56 (Y): N 122.610 122.610 125.353 -2.743 RESID 56 (Y): HA 4.620 4.620 4.645 -0.025 RESID 56 (Y): CA 58.810 58.810 58.442 0.368 RESID 56 (Y): CB 41.000 41.000 42.710 -1.710 RESID 56 (Y): H 8.450 8.450 9.095 -0.645 RESID 57 (K): N 126.020 126.020 128.284 -2.264 RESID 57 (K): HA 3.470 3.470 3.896 -0.426 RESID 57 (K): CA 58.100 58.100 57.354 0.746 RESID 57 (K): CB 29.480 29.480 32.056 -2.576 RESID 57 (K): H 8.920 8.920 8.631 0.289 RESID 58 (D): HA 3.830 3.830 4.210 -0.380 RESID 58 (D): CA 54.900 54.900 55.371 -0.471 RESID 58 (D): CB 40.080 40.080 40.569 -0.489 RESID 58 (D): H 8.400 8.400 8.632 -0.232 RESID 59 (R): N 121.190 121.190 116.265 4.925 RESID 59 (R): HA 4.250 4.250 4.402 -0.152 RESID 59 (R): CA 55.580 55.580 54.090 1.490 RESID 59 (R): CB 33.460 33.460 33.401 0.059 RESID 59 (R): H 7.980 7.980 7.896 0.084 RESID 60 (H): N 118.420 118.420 117.670 0.750 RESID 60 (H): HA 5.270 5.270 5.659 -0.389 RESID 60 (H): CA 55.010 55.010 55.101 -0.091 RESID 60 (H): CB 32.380 32.380 33.411 -1.032 RESID 60 (H): H 8.350 8.350 8.044 0.306 RESID 61 (W): N 119.990 119.990 118.278 1.712 RESID 61 (W): HA 5.930 5.930 4.799 1.131 RESID 61 (W): CA 57.400 57.400 57.170 0.230 RESID 61 (W): CB 35.380 35.380 34.249 1.131 RESID 61 (W): H 9.310 9.310 9.285 0.025 RESID 62 (H): N 117.270 117.270 121.036 -3.766 RESID 62 (H): HA 4.600 4.600 4.639 -0.039 RESID 62 (H): CA 59.210 59.210 57.656 1.554 RESID 62 (H): CB 31.200 31.200 30.590 0.610 RESID 62 (H): H 8.430 8.430 9.207 -0.777 RESID 63 (E): N 124.640 124.640 128.702 -4.062 RESID 63 (E): HA 3.827 3.827 3.963 -0.136 RESID 63 (E): CA 61.020 61.020 59.882 1.138 RESID 63 (E): CB 30.310 30.310 29.874 0.436 RESID 63 (E): H 9.040 9.040 8.186 0.854 RESID 64 (A): N 117.050 117.050 117.250 -0.200 RESID 64 (A): HA 4.230 4.230 4.405 -0.175 RESID 64 (A): CA 54.000 54.000 53.219 0.781 RESID 64 (A): CB 18.880 18.880 18.949 -0.069 RESID 64 (A): H 8.680 8.680 8.213 0.467 RESID 65 (C): N 115.380 115.380 116.733 -1.353 RESID 65 (C): HA 4.295 4.295 4.536 -0.241 RESID 65 (C): CA 59.850 59.850 60.821 -0.971 RESID 65 (C): CB 32.840 32.840 27.383 5.457 RESID 65 (C): H 7.490 7.490 8.371 -0.881 RESID 66 (F): N 122.020 122.020 122.925 -0.905 RESID 66 (F): HA 3.890 3.890 3.861 0.029 RESID 66 (F): CA 57.010 57.010 58.614 -1.603 RESID 66 (F): CB 38.070 38.070 38.036 0.034 RESID 66 (F): H 7.110 7.110 7.728 -0.618 RESID 67 (H): N 121.280 121.280 121.194 0.086 RESID 67 (H): HA 4.720 4.720 5.289 -0.569 RESID 67 (H): CA 52.730 52.730 53.738 -1.008 RESID 67 (H): CB 32.230 32.230 31.863 0.367 RESID 67 (H): H 7.380 7.380 7.062 0.318 RESID 68 (C): N 121.590 121.590 118.946 2.644 RESID 68 (C): HA 3.960 3.960 4.939 -0.979 RESID 68 (C): CA 59.790 59.790 58.166 1.624 RESID 68 (C): CB 31.200 31.200 29.487 1.713 RESID 68 (C): H 8.530 8.530 8.415 0.115 RESID 69 (S): N 126.530 126.530 120.182 6.348 RESID 69 (S): HA 4.310 4.310 4.396 -0.086 RESID 69 (S): CA 61.760 61.760 60.732 1.028 RESID 69 (S): CB 64.040 64.040 63.509 0.531 RESID 69 (S): H 9.460 9.460 8.789 0.671 RESID 70 (Q): N 122.370 122.370 118.936 3.434 RESID 70 (Q): HA 4.510 4.510 4.386 0.124 RESID 70 (Q): CA 57.840 57.840 57.251 0.589 RESID 70 (Q): CB 30.430 30.430 29.659 0.771 RESID 70 (Q): H 8.980 8.980 8.157 0.823 RESID 71 (C): N 118.860 118.860 116.015 2.845 RESID 71 (C): HA 4.720 4.720 4.712 0.008 RESID 71 (C): CA 59.770 59.770 58.492 1.278 RESID 71 (C): CB 31.910 31.910 28.260 3.650 RESID 71 (C): H 8.220 8.220 7.846 0.374 RESID 72 (R): N 114.380 114.380 117.628 -3.248 RESID 72 (R): HA 3.965 3.965 4.077 -0.112 RESID 72 (R): CA 58.030 58.030 57.076 0.954 RESID 72 (R): CB 27.720 27.720 27.883 -0.163 RESID 72 (R): H 7.380 7.380 7.940 -0.560 RESID 73 (N): N 121.480 121.480 116.265 5.215 RESID 73 (N): HA 4.630 4.630 4.636 -0.006 RESID 73 (N): CA 54.110 54.110 53.795 0.315 RESID 73 (N): CB 38.870 38.870 39.740 -0.870 RESID 73 (N): H 8.722 8.722 8.227 0.495 RESID 74 (S): N 114.710 114.710 118.163 -3.453 RESID 74 (S): HA 4.060 4.060 4.860 -0.800 RESID 74 (S): CA 59.357 59.357 58.212 1.145 RESID 74 (S): CB 63.300 63.300 63.214 0.086 RESID 74 (S): H 8.690 8.690 8.490 0.200 RESID 75 (L): N 125.757 125.757 128.183 -2.426 RESID 75 (L): HA 4.280 4.280 4.287 -0.007 RESID 75 (L): CA 53.510 53.510 54.796 -1.286 RESID 75 (L): CB 42.200 42.200 41.830 0.370 RESID 75 (L): H 7.970 7.970 8.099 -0.129 RESID 76 (V): N 120.860 120.860 124.944 -4.084 RESID 76 (V): HA 3.570 3.570 3.834 -0.264 RESID 76 (V): CA 65.420 65.420 61.044 4.376 RESID 76 (V): CB 31.540 31.540 34.975 -3.435 RESID 76 (V): H 7.830 7.830 7.991 -0.161 RESID 77 (D): N 122.360 122.360 123.878 -1.518 RESID 77 (D): HA 4.230 4.230 4.503 -0.273 RESID 77 (D): CA 56.200 56.200 55.847 0.353 RESID 77 (D): CB 39.380 39.380 40.907 -1.527 RESID 77 (D): H 8.910 8.910 8.433 0.477 RESID 78 (K): N 118.100 118.100 118.235 -0.135 RESID 78 (K): HA 4.870 4.870 4.683 0.187 RESID 78 (K): CA 56.960 56.960 53.735 3.225 RESID 78 (K): CB 34.680 34.680 33.593 1.087 RESID 78 (K): H 7.660 7.660 7.660 -0.000 RESID 79 (P): HA 4.460 4.460 4.230 0.230 RESID 79 (P): CA 62.520 62.520 62.922 -0.402 RESID 79 (P): CB 32.160 32.160 31.767 0.393 RESID 80 (F): N 114.050 114.050 117.050 -3.000 RESID 80 (F): HA 4.910 4.910 5.070 -0.160 RESID 80 (F): CA 56.060 56.060 55.081 0.979 RESID 80 (F): CB 42.410 42.410 41.954 0.456 RESID 80 (F): H 7.510 7.510 7.199 0.311 RESID 81 (A): N 123.290 123.290 123.793 -0.503 RESID 81 (A): HA 4.310 4.310 4.343 -0.033 RESID 81 (A): CA 50.450 50.450 50.352 0.098 RESID 81 (A): CB 21.920 21.920 18.988 2.932 RESID 81 (A): H 9.030 9.030 9.020 0.010 RESID 82 (A): N 122.490 122.490 129.142 -6.652 RESID 82 (A): HA 5.110 5.110 4.362 0.748 RESID 82 (A): CA 51.100 51.100 51.675 -0.576 RESID 82 (A): CB 21.130 21.130 18.790 2.340 RESID 82 (A): H 8.240 8.240 8.619 -0.379 RESID 83 (K): N 123.580 123.580 125.537 -1.957 RESID 83 (K): HA 4.490 4.490 4.505 -0.015 RESID 83 (K): CA 55.800 55.800 55.287 0.513 RESID 83 (K): CB 34.720 34.720 34.086 0.634 RESID 83 (K): H 8.400 8.400 8.217 0.183 RESID 84 (E): N 125.470 125.470 120.863 4.607 RESID 84 (E): HA 3.820 3.820 4.119 -0.299 RESID 84 (E): CA 58.620 58.620 59.175 -0.555 RESID 84 (E): CB 27.210 27.210 29.619 -2.409 RESID 84 (E): H 9.320 9.320 8.745 0.575 RESID 85 (D): N 118.550 118.550 114.524 4.026 RESID 85 (D): HA 4.600 4.600 4.754 -0.154 RESID 85 (D): CA 55.400 55.400 53.986 1.414 RESID 85 (D): CB 40.400 40.400 41.979 -1.579 RESID 85 (D): H 8.730 8.730 8.324 0.406 RESID 86 (Q): N 119.050 119.050 117.153 1.897 RESID 86 (Q): HA 4.540 4.540 4.594 -0.054 RESID 86 (Q): CA 55.100 55.100 53.905 1.195 RESID 86 (Q): CB 31.110 31.110 31.690 -0.580 RESID 86 (Q): H 8.170 8.170 7.610 0.560 RESID 87 (L): N 123.110 123.110 121.304 1.806 RESID 87 (L): HA 4.620 4.620 5.145 -0.525 RESID 87 (L): CA 54.520 54.520 53.975 0.545 RESID 87 (L): CB 42.700 42.700 44.405 -1.705 RESID 87 (L): H 8.490 8.490 8.467 0.023 RESID 88 (L): N 123.690 123.690 120.206 3.484 RESID 88 (L): HA 5.880 5.880 4.960 0.920 RESID 88 (L): CA 53.340 53.340 52.803 0.537 RESID 88 (L): CB 47.190 47.190 47.811 -0.621 RESID 88 (L): H 8.930 8.930 8.406 0.524 RESID 89 (C): N 122.270 122.270 118.574 3.696 RESID 89 (C): HA 4.780 4.780 4.775 0.005 RESID 89 (C): CA 57.640 57.640 59.059 -1.419 RESID 89 (C): CB 30.940 30.940 27.664 3.276 RESID 89 (C): H 9.430 9.430 9.112 0.318 RESID 90 (T): N 110.620 110.620 117.005 -6.385 RESID 90 (T): HA 3.900 3.900 3.994 -0.094 RESID 90 (T): CA 65.460 65.460 65.884 -0.424 RESID 90 (T): CB 68.670 68.670 68.935 -0.265 RESID 90 (T): H 8.410 8.410 9.053 -0.643 RESID 91 (D): N 123.470 123.470 120.744 2.726 RESID 91 (D): HA 4.490 4.490 4.603 -0.113 RESID 91 (D): CA 57.810 57.810 57.500 0.310 RESID 91 (D): CB 41.160 41.160 40.518 0.642 RESID 91 (D): H 8.150 8.150 8.431 -0.281 RESID 92 (C): N 123.800 123.800 119.627 4.173 RESID 92 (C): HA 3.970 3.970 4.259 -0.289 RESID 92 (C): CA 64.100 64.100 61.371 2.728 RESID 92 (C): CB 30.090 30.090 25.646 4.444 RESID 92 (C): H 8.580 8.580 8.027 0.553 RESID 93 (Y): N 120.730 120.730 120.925 -0.195 RESID 93 (Y): HA 4.140 4.140 4.089 0.051 RESID 93 (Y): CA 60.380 60.380 61.504 -1.124 RESID 93 (Y): CB 39.300 39.300 38.344 0.956 RESID 93 (Y): H 8.540 8.540 9.166 -0.626 RESID 94 (S): N 115.010 115.010 113.227 1.783 RESID 94 (S): HA 4.220 4.220 4.263 -0.043 RESID 94 (S): CA 59.300 59.300 61.625 -2.325 RESID 94 (S): CB 63.660 63.660 62.903 0.757 RESID 94 (S): H 7.750 7.750 7.887 -0.137 RESID 95 (N): N 119.820 119.820 119.718 0.102 RESID 95 (N): HA 4.510 4.510 4.596 -0.086 RESID 95 (N): CA 53.880 53.880 55.581 -1.701 RESID 95 (N): CB 39.300 39.300 38.446 0.854 RESID 95 (N): H 7.780 7.780 7.644 0.136 RESID 96 (E): N 119.820 119.820 117.244 2.576 RESID 96 (E): HA 4.096 4.096 4.255 -0.159 RESID 96 (E): CA 56.910 56.910 57.411 -0.501 RESID 96 (E): CB 30.220 30.220 29.509 0.710 RESID 96 (E): H 7.950 7.950 7.684 0.266 RESID 97 (Y): N 120.370 120.370 121.213 -0.843 RESID 97 (Y): HA 4.620 4.620 4.094 0.526 RESID 97 (Y): CA 57.700 57.700 60.019 -2.319 RESID 97 (Y): CB 38.710 38.710 38.546 0.164 RESID 97 (Y): H 8.070 8.070 8.577 -0.507 N HA C CA CB H RESID 3 (E): 2.355 0.057 ----- 0.459 0.374 0.232 RESID 4 (R): 2.086 -0.243 ----- 0.663 0.891 -0.238 RESID 5 (F): 0.472 0.078 ----- -0.025 0.235 -0.468 RESID 6 (D): 2.015 0.250 ----- -0.961 -0.874 0.375 RESID 7 (C): -0.961 -0.468 ----- 0.400 4.716 0.022 RESID 8 (H): -0.419 -0.016 ----- -1.404 -0.631 -0.474 RESID 9 (H): 1.202 0.500 ----- 1.463 0.986 1.317 RESID 10 (C): 1.403 0.129 ----- 0.466 4.203 0.712 RESID 11 (N): -1.059 0.048 ----- 1.216 1.796 -0.969 RESID 12 (E): 2.249 -0.345 ----- 1.947 -0.235 0.523 RESID 13 (S): -4.242 -0.233 ----- -0.342 0.305 -0.172 RESID 14 (L): 1.660 -0.030 ----- -1.522 0.426 1.070 RESID 15 (F): -0.348 -0.130 ----- 3.982 0.240 -0.682 RESID 16 (G): 3.783 ----- ----- 0.104 ----- 0.044 RESID 17 (K): -0.148 0.009 ----- -0.183 1.866 0.785 RESID 18 (K): -1.409 -0.057 ----- -0.698 0.188 -0.329 RESID 19 (Y): 3.427 0.495 ----- -1.073 2.471 -0.194 RESID 20 (I): -0.499 -0.104 ----- -0.091 0.982 1.121 RESID 21 (L): -0.237 0.553 ----- -0.240 3.229 0.009 RESID 22 (R): -2.147 0.020 ----- 1.285 0.412 0.049 RESID 23 (E): 3.976 -0.116 ----- 0.122 -0.233 0.624 RESID 24 (E): -2.834 -0.107 ----- 0.745 -0.314 0.022 RESID 25 (S): 4.804 0.064 ----- 0.817 -0.471 -0.005 RESID 26 (P): ----- 0.129 ----- -1.389 1.012 ----- RESID 27 (Y): -5.707 0.933 ----- 1.534 0.136 0.075 RESID 28 (C): 3.062 0.116 ----- 0.108 1.315 1.492 RESID 29 (V): -4.998 0.001 ----- 0.747 0.314 -0.506 RESID 30 (V): 0.838 0.316 ----- 0.445 0.376 -0.478 RESID 31 (C): 6.654 -0.078 ----- 1.612 4.001 1.400 RESID 32 (F): -0.317 0.087 ----- 0.841 0.893 1.202 RESID 33 (E): -1.123 -0.308 ----- -0.232 0.262 0.308 RESID 34 (T): -0.914 -0.211 ----- -0.071 0.445 -0.424 RESID 35 (L): -1.665 -0.292 ----- -0.739 -0.162 -0.239 RESID 36 (F): 0.117 0.154 ----- 0.541 2.358 1.020 RESID 37 (A): -1.463 0.024 ----- 0.244 0.188 -0.809 RESID 38 (N): 0.179 -0.219 ----- 0.478 -0.826 0.504 RESID 39 (T): 0.307 -0.466 ----- -0.318 0.482 0.284 RESID 40 (C): -1.200 -0.112 ----- 1.153 4.807 -0.473 RESID 41 (E): 2.924 -0.156 ----- -0.490 1.070 0.130 RESID 42 (E): 1.531 0.238 ----- -0.089 1.058 0.374 RESID 43 (C): -0.697 0.364 ----- -1.251 2.005 0.167 RESID 44 (G): 4.321 ----- ----- 1.204 ----- -0.729 RESID 45 (K): -0.252 0.144 ----- 1.676 -0.357 0.346 RESID 46 (P): ----- -0.061 ----- -0.306 0.450 ----- RESID 47 (I): 2.000 -0.491 ----- 0.222 -0.074 -0.348 RESID 48 (G): 0.639 ----- ----- 0.519 ----- 0.220 RESID 49 (C): -0.695 -0.019 ----- 1.129 -0.844 0.766 RESID 50 (D): -0.529 0.031 ----- -0.769 0.331 0.425 RESID 51 (C): 0.935 -0.123 ----- 0.708 -1.814 0.200 RESID 52 (K): 0.403 -0.120 ----- 0.962 1.661 0.026 RESID 53 (D): 1.178 -0.338 ----- -0.390 1.889 -0.019 RESID 54 (L): 4.581 -0.052 ----- -2.489 -1.519 0.090 RESID 55 (S): -7.899 0.268 ----- -1.191 2.551 -0.321 RESID 56 (Y): -2.743 -0.025 ----- 0.368 -1.710 -0.645 RESID 57 (K): -2.264 -0.426 ----- 0.746 -2.576 0.289 RESID 58 (D): ----- -0.380 ----- -0.471 -0.489 -0.232 RESID 59 (R): 4.925 -0.152 ----- 1.490 0.059 0.084 RESID 60 (H): 0.750 -0.389 ----- -0.091 -1.032 0.306 RESID 61 (W): 1.712 1.131 ----- 0.230 1.131 0.025 RESID 62 (H): -3.766 -0.039 ----- 1.554 0.610 -0.777 RESID 63 (E): -4.062 -0.136 ----- 1.138 0.436 0.854 RESID 64 (A): -0.200 -0.175 ----- 0.781 -0.069 0.467 RESID 65 (C): -1.353 -0.241 ----- -0.971 5.457 -0.881 RESID 66 (F): -0.905 0.029 ----- -1.603 0.034 -0.618 RESID 67 (H): 0.086 -0.569 ----- -1.008 0.367 0.318 RESID 68 (C): 2.644 -0.979 ----- 1.624 1.713 0.115 RESID 69 (S): 6.348 -0.086 ----- 1.028 0.531 0.671 RESID 70 (Q): 3.434 0.124 ----- 0.589 0.771 0.823 RESID 71 (C): 2.845 0.008 ----- 1.278 3.650 0.374 RESID 72 (R): -3.248 -0.112 ----- 0.954 -0.163 -0.560 RESID 73 (N): 5.215 -0.006 ----- 0.315 -0.870 0.495 RESID 74 (S): -3.453 -0.800 ----- 1.145 0.086 0.200 RESID 75 (L): -2.426 -0.007 ----- -1.286 0.370 -0.129 RESID 76 (V): -4.084 -0.264 ----- 4.376 -3.435 -0.161 RESID 77 (D): -1.518 -0.273 ----- 0.353 -1.527 0.477 RESID 78 (K): -0.135 0.187 ----- 3.225 1.087 -0.000 RESID 79 (P): ----- 0.230 ----- -0.402 0.393 ----- RESID 80 (F): -3.000 -0.160 ----- 0.979 0.456 0.311 RESID 81 (A): -0.503 -0.033 ----- 0.098 2.932 0.010 RESID 82 (A): -6.652 0.748 ----- -0.576 2.340 -0.379 RESID 83 (K): -1.957 -0.015 ----- 0.513 0.634 0.183 RESID 84 (E): 4.607 -0.299 ----- -0.555 -2.409 0.575 RESID 85 (D): 4.026 -0.154 ----- 1.414 -1.579 0.406 RESID 86 (Q): 1.897 -0.054 ----- 1.195 -0.580 0.560 RESID 87 (L): 1.806 -0.525 ----- 0.545 -1.705 0.023 RESID 88 (L): 3.484 0.920 ----- 0.537 -0.621 0.524 RESID 89 (C): 3.696 0.005 ----- -1.419 3.276 0.318 RESID 90 (T): -6.385 -0.094 ----- -0.424 -0.265 -0.643 RESID 91 (D): 2.726 -0.113 ----- 0.310 0.642 -0.281 RESID 92 (C): 4.173 -0.289 ----- 2.728 4.444 0.553 RESID 93 (Y): -0.195 0.051 ----- -1.124 0.956 -0.626 RESID 94 (S): 1.783 -0.043 ----- -2.325 0.757 -0.137 RESID 95 (N): 0.102 -0.086 ----- -1.701 0.854 0.136 RESID 96 (E): 2.576 -0.159 ----- -0.501 0.710 0.266 RESID 97 (Y): -0.843 0.526 ----- -2.319 0.164 -0.507 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 92 Average Difference: -0.261 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 99 Average Difference: 0.018 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 96 Average Difference: -0.245 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.736 ppm Count: 93 Average Difference: -0.630 +/- 1.626 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 93 Average Difference: -0.116 +/- 0.534 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.195 -2.625 RESID 2 (T): HA 4.240 4.240 4.345 -0.105 RESID 2 (T): CA 62.130 62.130 62.950 -0.820 RESID 2 (T): CB 69.250 69.250 69.374 -0.124 RESID 2 (T): H 8.090 8.090 8.389 -0.299 RESID 3 (E): N 122.880 122.880 121.167 1.713 RESID 3 (E): HA 4.280 4.280 4.295 -0.015 RESID 3 (E): CA 56.860 56.860 55.995 0.865 RESID 3 (E): CB 30.570 30.570 30.272 0.298 RESID 3 (E): H 8.280 8.280 8.063 0.217 RESID 4 (R): N 121.330 121.330 119.683 1.647 RESID 4 (R): HA 4.300 4.300 4.554 -0.254 RESID 4 (R): CA 55.870 55.870 55.305 0.565 RESID 4 (R): CB 31.640 31.640 30.758 0.882 RESID 4 (R): H 8.280 8.280 8.550 -0.270 RESID 5 (F): N 125.490 125.490 124.789 0.701 RESID 5 (F): HA 4.610 4.610 4.579 0.031 RESID 5 (F): CA 56.380 56.380 56.428 -0.049 RESID 5 (F): CB 39.560 39.560 39.699 -0.139 RESID 5 (F): H 8.290 8.290 8.709 -0.419 RESID 6 (D): N 123.260 123.260 121.841 1.419 RESID 6 (D): HA 5.045 5.045 4.786 0.259 RESID 6 (D): CA 52.180 52.180 52.942 -0.762 RESID 6 (D): CB 44.210 44.210 44.583 -0.373 RESID 6 (D): H 7.940 7.940 7.630 0.310 RESID 7 (C): N 121.440 121.440 122.860 -1.420 RESID 7 (C): HA 3.960 3.960 4.432 -0.472 RESID 7 (C): CA 59.820 59.820 59.545 0.275 RESID 7 (C): CB 30.950 30.950 26.175 4.775 RESID 7 (C): H 8.700 8.700 8.564 0.136 RESID 8 (H): N 129.390 129.390 129.779 -0.389 RESID 8 (H): HA 4.200 4.200 4.295 -0.095 RESID 8 (H): CA 58.240 58.240 59.459 -1.219 RESID 8 (H): CB 29.480 29.480 29.925 -0.445 RESID 8 (H): H 9.160 9.160 9.635 -0.475 RESID 9 (H): N 118.740 118.740 116.703 2.037 RESID 9 (H): HA 4.880 4.880 4.504 0.376 RESID 9 (H): CA 58.680 58.680 57.260 1.421 RESID 9 (H): CB 31.040 31.040 30.558 0.482 RESID 9 (H): H 9.270 9.270 7.869 1.401 RESID 10 (C): N 118.600 118.600 117.072 1.528 RESID 10 (C): HA 4.600 4.600 4.430 0.170 RESID 10 (C): CA 59.600 59.600 58.987 0.613 RESID 10 (C): CB 32.330 32.330 27.885 4.445 RESID 10 (C): H 8.550 8.550 7.801 0.749 RESID 11 (N): N 116.220 116.220 118.216 -1.996 RESID 11 (N): HA 4.410 4.410 4.401 0.009 RESID 11 (N): CA 55.640 55.640 54.416 1.224 RESID 11 (N): CB 38.200 38.200 37.265 0.935 RESID 11 (N): H 7.690 7.690 8.651 -0.961 RESID 12 (E): N 120.330 120.330 117.102 3.228 RESID 12 (E): HA 4.220 4.220 4.507 -0.287 RESID 12 (E): CA 56.700 56.700 55.037 1.663 RESID 12 (E): CB 30.910 30.910 30.724 0.185 RESID 12 (E): H 8.210 8.210 7.780 0.430 RESID 13 (S): N 116.190 116.190 119.339 -3.149 RESID 13 (S): HA 4.060 4.060 4.526 -0.466 RESID 13 (S): CA 59.350 59.350 58.946 0.404 RESID 13 (S): CB 63.820 63.820 63.607 0.213 RESID 13 (S): H 8.520 8.520 8.658 -0.138 RESID 14 (L): N 126.060 126.060 124.722 1.338 RESID 14 (L): HA 4.310 4.310 4.352 -0.042 RESID 14 (L): CA 54.100 54.100 55.770 -1.670 RESID 14 (L): CB 42.200 42.200 41.479 0.721 RESID 14 (L): H 8.910 8.910 7.733 1.177 RESID 15 (F): N 120.660 120.660 121.243 -0.583 RESID 15 (F): HA 4.480 4.480 4.595 -0.115 RESID 15 (F): CA 60.400 60.400 56.322 4.078 RESID 15 (F): CB 38.130 38.130 38.142 -0.012 RESID 15 (F): H 7.820 7.820 8.554 -0.734 RESID 16 (G): N 114.730 114.730 110.937 3.793 RESID 16 (G): CA 45.900 45.900 45.801 0.099 RESID 16 (G): H 8.860 8.860 8.810 0.050 RESID 17 (K): N 119.580 119.580 120.168 -0.588 RESID 17 (K): HA 4.480 4.480 4.516 -0.036 RESID 17 (K): CA 54.460 54.460 54.446 0.014 RESID 17 (K): CB 35.800 35.800 34.296 1.504 RESID 17 (K): H 8.030 8.030 7.227 0.803 RESID 18 (K): N 120.330 120.330 122.383 -2.053 RESID 18 (K): HA 4.280 4.280 4.320 -0.040 RESID 18 (K): CA 56.800 56.800 57.462 -0.662 RESID 18 (K): CB 33.010 33.010 32.820 0.190 RESID 18 (K): H 8.190 8.190 8.472 -0.282 RESID 19 (Y): N 117.500 117.500 115.444 2.056 RESID 19 (Y): HA 5.240 5.240 4.842 0.398 RESID 19 (Y): CA 55.340 55.340 56.291 -0.951 RESID 19 (Y): CB 42.850 42.850 40.324 2.526 RESID 19 (Y): H 7.610 7.610 7.908 -0.298 RESID 20 (I): N 121.430 121.430 121.715 -0.285 RESID 20 (I): HA 4.137 4.137 4.238 -0.101 RESID 20 (I): CA 60.010 60.010 60.095 -0.085 RESID 20 (I): CB 41.570 41.570 40.704 0.866 RESID 20 (I): H 9.350 9.350 8.213 1.137 RESID 21 (L): N 126.720 126.720 125.871 0.849 RESID 21 (L): HA 5.090 5.090 4.784 0.306 RESID 21 (L): CA 54.020 54.020 53.910 0.110 RESID 21 (L): CB 43.720 43.720 40.909 2.811 RESID 21 (L): H 8.530 8.530 8.490 0.040 RESID 22 (R): N 123.930 123.930 125.905 -1.975 RESID 22 (R): HA 4.440 4.440 4.533 -0.093 RESID 22 (R): CA 55.600 55.600 54.007 1.593 RESID 22 (R): CB 32.280 32.280 32.606 -0.327 RESID 22 (R): H 9.080 9.080 8.834 0.246 RESID 23 (E): N 128.500 128.500 123.834 4.666 RESID 23 (E): HA 3.840 3.840 3.952 -0.112 RESID 23 (E): CA 58.030 58.030 57.919 0.111 RESID 23 (E): CB 27.200 27.200 28.031 -0.831 RESID 23 (E): H 9.610 9.610 9.057 0.553 RESID 24 (E): N 110.300 110.300 113.497 -3.197 RESID 24 (E): HA 3.780 3.780 3.979 -0.199 RESID 24 (E): CA 58.320 58.320 57.347 0.973 RESID 24 (E): CB 28.220 28.220 27.477 0.743 RESID 24 (E): H 8.660 8.660 8.837 -0.177 RESID 25 (S): N 117.700 117.700 113.253 4.447 RESID 25 (S): HA 4.890 4.890 4.725 0.165 RESID 25 (S): CA 56.540 56.540 56.009 0.531 RESID 25 (S): CB 64.720 64.720 64.871 -0.151 RESID 25 (S): H 7.900 7.900 7.735 0.165 RESID 26 (P): HA 4.995 4.995 4.847 0.148 RESID 26 (P): CA 61.750 61.750 63.049 -1.299 RESID 26 (P): CB 32.660 32.660 31.731 0.929 RESID 27 (Y): N 118.100 118.100 123.562 -5.462 RESID 27 (Y): HA 5.910 5.910 4.979 0.931 RESID 27 (Y): CA 56.830 56.830 54.811 2.019 RESID 27 (Y): CB 42.810 42.810 42.498 0.312 RESID 27 (Y): H 9.040 9.040 8.640 0.400 RESID 28 (C): N 122.230 122.230 118.999 3.231 RESID 28 (C): HA 4.850 4.850 4.664 0.186 RESID 28 (C): CA 58.110 58.110 58.454 -0.344 RESID 28 (C): CB 30.530 30.530 29.073 1.456 RESID 28 (C): H 9.850 9.850 8.325 1.525 RESID 29 (V): N 118.200 118.200 122.921 -4.721 RESID 29 (V): HA 3.650 3.650 3.757 -0.107 RESID 29 (V): CA 67.400 67.400 66.836 0.564 RESID 29 (V): CB 31.860 31.860 31.465 0.395 RESID 29 (V): H 8.430 8.430 8.941 -0.511 RESID 30 (V): N 119.570 119.570 118.744 0.826 RESID 30 (V): HA 3.860 3.860 3.619 0.241 RESID 30 (V): CA 66.450 66.450 66.005 0.445 RESID 30 (V): CB 31.540 31.540 30.529 1.011 RESID 30 (V): H 7.700 7.700 7.887 -0.187 RESID 31 (C): N 125.890 125.890 119.648 6.242 RESID 31 (C): HA 3.830 3.830 3.901 -0.071 RESID 31 (C): CA 65.850 65.850 64.332 1.518 RESID 31 (C): CB 29.510 29.510 25.559 3.951 RESID 31 (C): H 9.050 9.050 7.640 1.410 RESID 32 (F): N 119.000 119.000 119.325 -0.325 RESID 32 (F): HA 3.780 3.780 3.681 0.099 RESID 32 (F): CA 62.610 62.610 61.695 0.915 RESID 32 (F): CB 39.920 39.920 39.049 0.871 RESID 32 (F): H 9.080 9.080 7.892 1.188 RESID 33 (E): N 117.470 117.470 118.519 -1.049 RESID 33 (E): HA 3.760 3.760 4.072 -0.311 RESID 33 (E): CA 59.210 59.210 59.386 -0.176 RESID 33 (E): CB 29.480 29.480 29.240 0.240 RESID 33 (E): H 8.510 8.510 8.318 0.192 RESID 34 (T): N 114.140 114.140 115.360 -1.220 RESID 34 (T): HA 3.730 3.730 3.900 -0.170 RESID 34 (T): CA 65.890 65.890 66.052 -0.161 RESID 34 (T): CB 69.210 69.210 68.735 0.475 RESID 34 (T): H 7.880 7.880 8.330 -0.450 RESID 35 (L): N 117.980 117.980 118.818 -0.838 RESID 35 (L): HA 3.650 3.650 3.944 -0.294 RESID 35 (L): CA 56.860 56.860 57.213 -0.353 RESID 35 (L): CB 41.870 41.870 41.791 0.079 RESID 35 (L): H 7.660 7.660 7.716 -0.056 RESID 36 (F): N 113.900 113.900 112.903 0.997 RESID 36 (F): HA 4.597 4.597 4.468 0.129 RESID 36 (F): CA 56.860 56.860 56.361 0.499 RESID 36 (F): CB 40.570 40.570 38.294 2.276 RESID 36 (F): H 7.730 7.730 6.665 1.065 RESID 37 (A): N 121.920 121.920 123.295 -1.375 RESID 37 (A): HA 4.070 4.070 4.059 0.011 RESID 37 (A): CA 52.900 52.900 52.361 0.539 RESID 37 (A): CB 19.770 19.770 19.642 0.129 RESID 37 (A): H 7.090 7.090 7.776 -0.686 RESID 38 (N): N 119.230 119.230 119.519 -0.289 RESID 38 (N): HA 4.450 4.450 4.650 -0.200 RESID 38 (N): CA 52.850 52.850 52.692 0.158 RESID 38 (N): CB 38.950 38.950 39.876 -0.926 RESID 38 (N): H 8.790 8.790 8.399 0.391 RESID 39 (T): N 116.330 116.330 115.732 0.598 RESID 39 (T): HA 3.990 3.990 4.427 -0.437 RESID 39 (T): CA 62.130 62.130 62.526 -0.396 RESID 39 (T): CB 69.920 69.920 69.877 0.043 RESID 39 (T): H 8.540 8.540 8.212 0.328 RESID 40 (C): N 126.950 126.950 127.961 -1.011 RESID 40 (C): HA 4.300 4.300 4.479 -0.179 RESID 40 (C): CA 58.350 58.350 57.130 1.220 RESID 40 (C): CB 31.600 31.600 26.646 4.954 RESID 40 (C): H 7.940 7.940 8.547 -0.607 RESID 41 (E): N 130.560 130.560 127.601 2.959 RESID 41 (E): HA 3.690 3.690 3.836 -0.146 RESID 41 (E): CA 58.600 58.600 59.136 -0.537 RESID 41 (E): CB 30.460 30.460 29.404 1.056 RESID 41 (E): H 8.810 8.810 8.685 0.125 RESID 42 (E): N 119.680 119.680 118.258 1.422 RESID 42 (E): HA 4.570 4.570 4.355 0.215 RESID 42 (E): CA 58.000 58.000 57.990 0.010 RESID 42 (E): CB 31.680 31.680 30.672 1.008 RESID 42 (E): H 8.500 8.500 8.076 0.424 RESID 43 (C): N 115.600 115.600 116.305 -0.705 RESID 43 (C): HA 5.010 5.010 4.443 0.567 RESID 43 (C): CA 58.810 58.810 60.169 -1.359 RESID 43 (C): CB 31.580 31.580 28.635 2.945 RESID 43 (C): H 8.120 8.120 7.971 0.149 RESID 44 (G): N 112.100 112.100 106.867 5.233 RESID 44 (G): CA 46.420 46.420 45.374 1.046 RESID 44 (G): H 7.900 7.900 8.601 -0.701 RESID 45 (K): N 121.210 121.210 121.804 -0.594 RESID 45 (K): HA 4.840 4.840 4.756 0.084 RESID 45 (K): CA 54.360 54.360 52.611 1.749 RESID 45 (K): CB 32.430 32.430 32.433 -0.003 RESID 45 (K): H 8.180 8.180 7.848 0.332 RESID 46 (P): HA 4.477 4.477 4.574 -0.097 RESID 46 (P): CA 62.700 62.700 63.008 -0.308 RESID 46 (P): CB 32.490 32.490 32.052 0.438 RESID 47 (I): N 125.280 125.280 123.086 2.194 RESID 47 (I): HA 3.830 3.830 4.277 -0.447 RESID 47 (I): CA 61.040 61.040 60.751 0.289 RESID 47 (I): CB 37.440 37.440 37.629 -0.189 RESID 47 (I): H 8.540 8.540 8.844 -0.304 RESID 48 (G): N 114.120 114.120 113.410 0.710 RESID 48 (G): CA 45.240 45.240 44.725 0.515 RESID 48 (G): H 8.660 8.660 8.564 0.096 RESID 49 (C): N 117.140 117.140 119.789 -2.649 RESID 49 (C): HA 4.280 4.280 4.245 0.035 RESID 49 (C): CA 60.880 60.880 60.312 0.568 RESID 49 (C): CB 27.650 27.650 27.596 0.054 RESID 49 (C): H 9.210 9.210 8.608 0.602 RESID 50 (D): N 119.300 119.300 120.205 -0.905 RESID 50 (D): HA 4.620 4.620 4.628 -0.008 RESID 50 (D): CA 54.160 54.160 55.045 -0.885 RESID 50 (D): CB 40.380 40.380 40.411 -0.031 RESID 50 (D): H 8.800 8.800 8.466 0.334 RESID 51 (C): N 118.150 118.150 117.201 0.949 RESID 51 (C): HA 4.620 4.620 4.770 -0.150 RESID 51 (C): CA 58.030 58.030 56.959 1.071 RESID 51 (C): CB 30.090 30.090 32.232 -2.142 RESID 51 (C): H 7.590 7.590 7.407 0.183 RESID 52 (K): N 123.800 123.800 122.364 1.436 RESID 52 (K): HA 4.180 4.180 4.277 -0.097 RESID 52 (K): CA 57.240 57.240 56.854 0.386 RESID 52 (K): CB 33.030 33.030 31.551 1.479 RESID 52 (K): H 8.600 8.600 8.564 0.036 RESID 53 (D): N 124.900 124.900 124.459 0.441 RESID 53 (D): HA 4.230 4.230 4.732 -0.502 RESID 53 (D): CA 53.130 53.130 52.831 0.299 RESID 53 (D): CB 42.230 42.230 40.835 1.395 RESID 53 (D): H 8.250 8.250 8.374 -0.124 RESID 54 (L): N 130.160 130.160 125.623 4.537 RESID 54 (L): HA 4.440 4.440 4.621 -0.181 RESID 54 (L): CA 53.340 53.340 55.253 -1.913 RESID 54 (L): CB 41.170 41.170 43.150 -1.980 RESID 54 (L): H 8.670 8.670 8.922 -0.252 RESID 55 (S): N 113.820 113.820 119.909 -6.089 RESID 55 (S): HA 5.580 5.580 5.326 0.254 RESID 55 (S): CA 55.850 55.850 56.363 -0.513 RESID 55 (S): CB 67.300 67.300 64.532 2.768 RESID 55 (S): H 8.160 8.160 8.520 -0.360 RESID 56 (Y): N 122.610 122.610 126.529 -3.919 RESID 56 (Y): HA 4.620 4.620 4.655 -0.035 RESID 56 (Y): CA 58.810 58.810 58.859 -0.049 RESID 56 (Y): CB 41.000 41.000 42.108 -1.108 RESID 56 (Y): H 8.450 8.450 8.790 -0.340 RESID 57 (K): N 126.020 126.020 126.694 -0.674 RESID 57 (K): HA 3.470 3.470 3.946 -0.476 RESID 57 (K): CA 58.100 58.100 57.652 0.448 RESID 57 (K): CB 29.480 29.480 31.851 -2.371 RESID 57 (K): H 8.920 8.920 8.802 0.118 RESID 58 (D): HA 3.830 3.830 4.210 -0.380 RESID 58 (D): CA 54.900 54.900 55.446 -0.546 RESID 58 (D): CB 40.080 40.080 40.605 -0.525 RESID 58 (D): H 8.400 8.400 8.608 -0.208 RESID 59 (R): N 121.190 121.190 116.485 4.705 RESID 59 (R): HA 4.250 4.250 4.313 -0.063 RESID 59 (R): CA 55.580 55.580 54.192 1.388 RESID 59 (R): CB 33.460 33.460 33.740 -0.280 RESID 59 (R): H 7.980 7.980 7.895 0.085 RESID 60 (H): N 118.420 118.420 117.741 0.679 RESID 60 (H): HA 5.270 5.270 5.582 -0.312 RESID 60 (H): CA 55.010 55.010 55.157 -0.147 RESID 60 (H): CB 32.380 32.380 32.969 -0.590 RESID 60 (H): H 8.350 8.350 8.164 0.186 RESID 61 (W): N 119.990 119.990 118.723 1.267 RESID 61 (W): HA 5.930 5.930 4.806 1.124 RESID 61 (W): CA 57.400 57.400 57.058 0.342 RESID 61 (W): CB 35.380 35.380 34.217 1.163 RESID 61 (W): H 9.310 9.310 9.249 0.061 RESID 62 (H): N 117.270 117.270 121.335 -4.065 RESID 62 (H): HA 4.600 4.600 4.872 -0.272 RESID 62 (H): CA 59.210 59.210 57.295 1.915 RESID 62 (H): CB 31.200 31.200 30.506 0.694 RESID 62 (H): H 8.430 8.430 9.125 -0.695 RESID 63 (E): N 124.640 124.640 128.744 -4.104 RESID 63 (E): HA 3.827 3.827 3.969 -0.142 RESID 63 (E): CA 61.020 61.020 59.597 1.423 RESID 63 (E): CB 30.310 30.310 29.665 0.645 RESID 63 (E): H 9.040 9.040 8.425 0.615 RESID 64 (A): N 117.050 117.050 117.717 -0.667 RESID 64 (A): HA 4.230 4.230 4.206 0.024 RESID 64 (A): CA 54.000 54.000 52.942 1.058 RESID 64 (A): CB 18.880 18.880 19.094 -0.214 RESID 64 (A): H 8.680 8.680 8.267 0.413 RESID 65 (C): N 115.380 115.380 116.763 -1.383 RESID 65 (C): HA 4.295 4.295 3.958 0.337 RESID 65 (C): CA 59.850 59.850 60.120 -0.270 RESID 65 (C): CB 32.840 32.840 27.157 5.683 RESID 65 (C): H 7.490 7.490 8.103 -0.613 RESID 66 (F): N 122.020 122.020 123.104 -1.084 RESID 66 (F): HA 3.890 3.890 3.881 0.009 RESID 66 (F): CA 57.010 57.010 58.615 -1.605 RESID 66 (F): CB 38.070 38.070 38.174 -0.104 RESID 66 (F): H 7.110 7.110 7.566 -0.456 RESID 67 (H): N 121.280 121.280 122.086 -0.806 RESID 67 (H): HA 4.720 4.720 5.198 -0.478 RESID 67 (H): CA 52.730 52.730 52.852 -0.122 RESID 67 (H): CB 32.230 32.230 30.685 1.545 RESID 67 (H): H 7.380 7.380 8.011 -0.631 RESID 68 (C): N 121.590 121.590 118.940 2.650 RESID 68 (C): HA 3.960 3.960 4.825 -0.865 RESID 68 (C): CA 59.790 59.790 58.281 1.509 RESID 68 (C): CB 31.200 31.200 29.193 2.007 RESID 68 (C): H 8.530 8.530 8.258 0.272 RESID 69 (S): N 126.530 126.530 120.650 5.880 RESID 69 (S): HA 4.310 4.310 4.114 0.196 RESID 69 (S): CA 61.760 61.760 60.777 0.983 RESID 69 (S): CB 64.040 64.040 63.214 0.826 RESID 69 (S): H 9.460 9.460 8.831 0.629 RESID 70 (Q): N 122.370 122.370 118.652 3.718 RESID 70 (Q): HA 4.510 4.510 4.466 0.044 RESID 70 (Q): CA 57.840 57.840 57.326 0.514 RESID 70 (Q): CB 30.430 30.430 29.681 0.749 RESID 70 (Q): H 8.980 8.980 7.838 1.142 RESID 71 (C): N 118.860 118.860 116.928 1.932 RESID 71 (C): HA 4.720 4.720 4.759 -0.039 RESID 71 (C): CA 59.770 59.770 58.120 1.650 RESID 71 (C): CB 31.910 31.910 27.906 4.004 RESID 71 (C): H 8.220 8.220 7.719 0.501 RESID 72 (R): N 114.380 114.380 117.147 -2.767 RESID 72 (R): HA 3.965 3.965 3.808 0.157 RESID 72 (R): CA 58.030 58.030 57.209 0.821 RESID 72 (R): CB 27.720 27.720 27.080 0.640 RESID 72 (R): H 7.380 7.380 7.766 -0.386 RESID 73 (N): N 121.480 121.480 117.398 4.082 RESID 73 (N): HA 4.630 4.630 4.660 -0.030 RESID 73 (N): CA 54.110 54.110 54.065 0.045 RESID 73 (N): CB 38.870 38.870 39.526 -0.656 RESID 73 (N): H 8.722 8.722 8.179 0.543 RESID 74 (S): N 114.710 114.710 117.748 -3.038 RESID 74 (S): HA 4.060 4.060 4.806 -0.746 RESID 74 (S): CA 59.357 59.357 58.149 1.208 RESID 74 (S): CB 63.300 63.300 62.622 0.678 RESID 74 (S): H 8.690 8.690 8.495 0.195 RESID 75 (L): N 125.757 125.757 127.730 -1.973 RESID 75 (L): HA 4.280 4.280 4.265 0.015 RESID 75 (L): CA 53.510 53.510 54.918 -1.408 RESID 75 (L): CB 42.200 42.200 41.793 0.407 RESID 75 (L): H 7.970 7.970 8.010 -0.040 RESID 76 (V): N 120.860 120.860 124.565 -3.705 RESID 76 (V): HA 3.570 3.570 3.791 -0.221 RESID 76 (V): CA 65.420 65.420 60.997 4.423 RESID 76 (V): CB 31.540 31.540 35.004 -3.464 RESID 76 (V): H 7.830 7.830 7.992 -0.162 RESID 77 (D): N 122.360 122.360 122.488 -0.128 RESID 77 (D): HA 4.230 4.230 4.438 -0.208 RESID 77 (D): CA 56.200 56.200 55.824 0.376 RESID 77 (D): CB 39.380 39.380 40.825 -1.445 RESID 77 (D): H 8.910 8.910 8.582 0.328 RESID 78 (K): N 118.100 118.100 119.056 -0.956 RESID 78 (K): HA 4.870 4.870 4.548 0.322 RESID 78 (K): CA 56.960 56.960 53.937 3.023 RESID 78 (K): CB 34.680 34.680 33.694 0.986 RESID 78 (K): H 7.660 7.660 7.560 0.100 RESID 79 (P): HA 4.460 4.460 4.212 0.248 RESID 79 (P): CA 62.520 62.520 62.992 -0.472 RESID 79 (P): CB 32.160 32.160 31.847 0.313 RESID 80 (F): N 114.050 114.050 117.044 -2.994 RESID 80 (F): HA 4.910 4.910 5.051 -0.141 RESID 80 (F): CA 56.060 56.060 54.965 1.095 RESID 80 (F): CB 42.410 42.410 42.000 0.410 RESID 80 (F): H 7.510 7.510 7.147 0.363 RESID 81 (A): N 123.290 123.290 123.716 -0.426 RESID 81 (A): HA 4.310 4.310 4.345 -0.035 RESID 81 (A): CA 50.450 50.450 50.373 0.077 RESID 81 (A): CB 21.920 21.920 18.936 2.984 RESID 81 (A): H 9.030 9.030 8.981 0.049 RESID 82 (A): N 122.490 122.490 128.677 -6.187 RESID 82 (A): HA 5.110 5.110 4.405 0.705 RESID 82 (A): CA 51.100 51.100 51.940 -0.840 RESID 82 (A): CB 21.130 21.130 18.792 2.338 RESID 82 (A): H 8.240 8.240 8.591 -0.351 RESID 83 (K): N 123.580 123.580 126.098 -2.518 RESID 83 (K): HA 4.490 4.490 4.498 -0.008 RESID 83 (K): CA 55.800 55.800 55.423 0.377 RESID 83 (K): CB 34.720 34.720 34.097 0.623 RESID 83 (K): H 8.400 8.400 8.324 0.076 RESID 84 (E): N 125.470 125.470 120.675 4.795 RESID 84 (E): HA 3.820 3.820 4.120 -0.300 RESID 84 (E): CA 58.620 58.620 59.029 -0.409 RESID 84 (E): CB 27.210 27.210 29.733 -2.523 RESID 84 (E): H 9.320 9.320 8.784 0.536 RESID 85 (D): N 118.550 118.550 114.263 4.287 RESID 85 (D): HA 4.600 4.600 4.782 -0.182 RESID 85 (D): CA 55.400 55.400 54.016 1.384 RESID 85 (D): CB 40.400 40.400 41.922 -1.522 RESID 85 (D): H 8.730 8.730 8.252 0.478 RESID 86 (Q): N 119.050 119.050 116.299 2.751 RESID 86 (Q): HA 4.540 4.540 4.489 0.051 RESID 86 (Q): CA 55.100 55.100 53.805 1.295 RESID 86 (Q): CB 31.110 31.110 31.556 -0.446 RESID 86 (Q): H 8.170 8.170 7.643 0.527 RESID 87 (L): N 123.110 123.110 121.344 1.766 RESID 87 (L): HA 4.620 4.620 5.203 -0.583 RESID 87 (L): CA 54.520 54.520 54.016 0.505 RESID 87 (L): CB 42.700 42.700 44.522 -1.822 RESID 87 (L): H 8.490 8.490 8.511 -0.021 RESID 88 (L): N 123.690 123.690 120.243 3.447 RESID 88 (L): HA 5.880 5.880 4.953 0.927 RESID 88 (L): CA 53.340 53.340 52.759 0.581 RESID 88 (L): CB 47.190 47.190 47.780 -0.590 RESID 88 (L): H 8.930 8.930 8.337 0.593 RESID 89 (C): N 122.270 122.270 119.576 2.694 RESID 89 (C): HA 4.780 4.780 4.825 -0.045 RESID 89 (C): CA 57.640 57.640 59.195 -1.555 RESID 89 (C): CB 30.940 30.940 28.241 2.699 RESID 89 (C): H 9.430 9.430 8.995 0.435 RESID 90 (T): N 110.620 110.620 117.034 -6.414 RESID 90 (T): HA 3.900 3.900 3.941 -0.041 RESID 90 (T): CA 65.460 65.460 66.108 -0.648 RESID 90 (T): CB 68.670 68.670 68.818 -0.148 RESID 90 (T): H 8.410 8.410 8.887 -0.477 RESID 91 (D): N 123.470 123.470 121.835 1.635 RESID 91 (D): HA 4.490 4.490 4.682 -0.192 RESID 91 (D): CA 57.810 57.810 57.994 -0.184 RESID 91 (D): CB 41.160 41.160 40.899 0.261 RESID 91 (D): H 8.150 8.150 8.405 -0.255 RESID 92 (C): N 123.800 123.800 119.661 4.139 RESID 92 (C): HA 3.970 3.970 4.394 -0.424 RESID 92 (C): CA 64.100 64.100 61.102 2.998 RESID 92 (C): CB 30.090 30.090 26.084 4.006 RESID 92 (C): H 8.580 8.580 7.792 0.788 RESID 93 (Y): N 120.730 120.730 121.032 -0.302 RESID 93 (Y): HA 4.140 4.140 4.091 0.049 RESID 93 (Y): CA 60.380 60.380 61.264 -0.884 RESID 93 (Y): CB 39.300 39.300 38.392 0.908 RESID 93 (Y): H 8.540 8.540 9.140 -0.600 RESID 94 (S): N 115.010 115.010 113.402 1.608 RESID 94 (S): HA 4.220 4.220 4.231 -0.011 RESID 94 (S): CA 59.300 59.300 61.336 -2.036 RESID 94 (S): CB 63.660 63.660 62.550 1.109 RESID 94 (S): H 7.750 7.750 8.133 -0.383 RESID 95 (N): N 119.820 119.820 119.187 0.633 RESID 95 (N): HA 4.510 4.510 4.572 -0.062 RESID 95 (N): CA 53.880 53.880 55.696 -1.816 RESID 95 (N): CB 39.300 39.300 39.146 0.154 RESID 95 (N): H 7.780 7.780 7.911 -0.131 RESID 96 (E): N 119.820 119.820 116.999 2.821 RESID 96 (E): HA 4.096 4.096 4.221 -0.125 RESID 96 (E): CA 56.910 56.910 57.693 -0.783 RESID 96 (E): CB 30.220 30.220 29.535 0.685 RESID 96 (E): H 7.950 7.950 7.541 0.409 RESID 97 (Y): N 120.370 120.370 121.955 -1.585 RESID 97 (Y): HA 4.620 4.620 4.111 0.509 RESID 97 (Y): CA 57.700 57.700 59.050 -1.351 RESID 97 (Y): CB 38.710 38.710 38.496 0.214 RESID 97 (Y): H 8.070 8.070 8.584 -0.514 N HA C CA CB H RESID 3 (E): 1.713 -0.015 ----- 0.865 0.298 0.217 RESID 4 (R): 1.647 -0.254 ----- 0.565 0.882 -0.270 RESID 5 (F): 0.701 0.031 ----- -0.049 -0.139 -0.419 RESID 6 (D): 1.419 0.259 ----- -0.762 -0.373 0.310 RESID 7 (C): -1.420 -0.472 ----- 0.275 4.775 0.136 RESID 8 (H): -0.389 -0.095 ----- -1.219 -0.445 -0.475 RESID 9 (H): 2.037 0.376 ----- 1.421 0.482 1.401 RESID 10 (C): 1.528 0.170 ----- 0.613 4.445 0.749 RESID 11 (N): -1.996 0.009 ----- 1.224 0.935 -0.961 RESID 12 (E): 3.228 -0.287 ----- 1.663 0.185 0.430 RESID 13 (S): -3.149 -0.466 ----- 0.404 0.213 -0.138 RESID 14 (L): 1.338 -0.042 ----- -1.670 0.721 1.177 RESID 15 (F): -0.583 -0.115 ----- 4.078 -0.012 -0.734 RESID 16 (G): 3.793 ----- ----- 0.099 ----- 0.050 RESID 17 (K): -0.588 -0.036 ----- 0.014 1.504 0.803 RESID 18 (K): -2.053 -0.040 ----- -0.662 0.190 -0.282 RESID 19 (Y): 2.056 0.398 ----- -0.951 2.526 -0.298 RESID 20 (I): -0.285 -0.101 ----- -0.085 0.866 1.137 RESID 21 (L): 0.849 0.306 ----- 0.110 2.811 0.040 RESID 22 (R): -1.975 -0.093 ----- 1.593 -0.327 0.246 RESID 23 (E): 4.666 -0.112 ----- 0.111 -0.831 0.553 RESID 24 (E): -3.197 -0.199 ----- 0.973 0.743 -0.177 RESID 25 (S): 4.447 0.165 ----- 0.531 -0.151 0.165 RESID 26 (P): ----- 0.148 ----- -1.299 0.929 ----- RESID 27 (Y): -5.462 0.931 ----- 2.019 0.312 0.400 RESID 28 (C): 3.231 0.186 ----- -0.344 1.456 1.525 RESID 29 (V): -4.721 -0.107 ----- 0.564 0.395 -0.511 RESID 30 (V): 0.826 0.241 ----- 0.445 1.011 -0.187 RESID 31 (C): 6.242 -0.071 ----- 1.518 3.951 1.410 RESID 32 (F): -0.325 0.099 ----- 0.915 0.871 1.188 RESID 33 (E): -1.049 -0.311 ----- -0.176 0.240 0.192 RESID 34 (T): -1.220 -0.170 ----- -0.161 0.475 -0.450 RESID 35 (L): -0.838 -0.294 ----- -0.353 0.079 -0.056 RESID 36 (F): 0.997 0.129 ----- 0.499 2.276 1.065 RESID 37 (A): -1.375 0.011 ----- 0.539 0.129 -0.686 RESID 38 (N): -0.289 -0.200 ----- 0.158 -0.926 0.391 RESID 39 (T): 0.598 -0.437 ----- -0.396 0.043 0.328 RESID 40 (C): -1.011 -0.179 ----- 1.220 4.954 -0.607 RESID 41 (E): 2.959 -0.146 ----- -0.537 1.056 0.125 RESID 42 (E): 1.422 0.215 ----- 0.010 1.008 0.424 RESID 43 (C): -0.705 0.567 ----- -1.359 2.945 0.149 RESID 44 (G): 5.233 ----- ----- 1.046 ----- -0.701 RESID 45 (K): -0.594 0.084 ----- 1.749 -0.003 0.332 RESID 46 (P): ----- -0.097 ----- -0.308 0.438 ----- RESID 47 (I): 2.194 -0.447 ----- 0.289 -0.189 -0.304 RESID 48 (G): 0.710 ----- ----- 0.515 ----- 0.096 RESID 49 (C): -2.649 0.035 ----- 0.568 0.054 0.602 RESID 50 (D): -0.905 -0.008 ----- -0.885 -0.031 0.334 RESID 51 (C): 0.949 -0.150 ----- 1.071 -2.142 0.183 RESID 52 (K): 1.436 -0.097 ----- 0.386 1.479 0.036 RESID 53 (D): 0.441 -0.502 ----- 0.299 1.395 -0.124 RESID 54 (L): 4.537 -0.181 ----- -1.913 -1.980 -0.252 RESID 55 (S): -6.089 0.254 ----- -0.513 2.768 -0.360 RESID 56 (Y): -3.919 -0.035 ----- -0.049 -1.108 -0.340 RESID 57 (K): -0.674 -0.476 ----- 0.448 -2.371 0.118 RESID 58 (D): ----- -0.380 ----- -0.546 -0.525 -0.208 RESID 59 (R): 4.705 -0.063 ----- 1.388 -0.280 0.085 RESID 60 (H): 0.679 -0.312 ----- -0.147 -0.590 0.186 RESID 61 (W): 1.267 1.124 ----- 0.342 1.163 0.061 RESID 62 (H): -4.065 -0.272 ----- 1.915 0.694 -0.695 RESID 63 (E): -4.104 -0.142 ----- 1.423 0.645 0.615 RESID 64 (A): -0.667 0.024 ----- 1.058 -0.214 0.413 RESID 65 (C): -1.383 0.337 ----- -0.270 5.683 -0.613 RESID 66 (F): -1.084 0.009 ----- -1.605 -0.104 -0.456 RESID 67 (H): -0.806 -0.478 ----- -0.122 1.545 -0.631 RESID 68 (C): 2.650 -0.865 ----- 1.509 2.007 0.272 RESID 69 (S): 5.880 0.196 ----- 0.983 0.826 0.629 RESID 70 (Q): 3.718 0.044 ----- 0.514 0.749 1.142 RESID 71 (C): 1.932 -0.039 ----- 1.650 4.004 0.501 RESID 72 (R): -2.767 0.157 ----- 0.821 0.640 -0.386 RESID 73 (N): 4.082 -0.030 ----- 0.045 -0.656 0.543 RESID 74 (S): -3.038 -0.746 ----- 1.208 0.678 0.195 RESID 75 (L): -1.973 0.015 ----- -1.408 0.407 -0.040 RESID 76 (V): -3.705 -0.221 ----- 4.423 -3.464 -0.162 RESID 77 (D): -0.128 -0.208 ----- 0.376 -1.445 0.328 RESID 78 (K): -0.956 0.322 ----- 3.023 0.986 0.100 RESID 79 (P): ----- 0.248 ----- -0.472 0.313 ----- RESID 80 (F): -2.994 -0.141 ----- 1.095 0.410 0.363 RESID 81 (A): -0.426 -0.035 ----- 0.077 2.984 0.049 RESID 82 (A): -6.187 0.705 ----- -0.840 2.338 -0.351 RESID 83 (K): -2.518 -0.008 ----- 0.377 0.623 0.076 RESID 84 (E): 4.795 -0.300 ----- -0.409 -2.523 0.536 RESID 85 (D): 4.287 -0.182 ----- 1.384 -1.522 0.478 RESID 86 (Q): 2.751 0.051 ----- 1.295 -0.446 0.527 RESID 87 (L): 1.766 -0.583 ----- 0.505 -1.822 -0.021 RESID 88 (L): 3.447 0.927 ----- 0.581 -0.590 0.593 RESID 89 (C): 2.694 -0.045 ----- -1.555 2.699 0.435 RESID 90 (T): -6.414 -0.041 ----- -0.648 -0.148 -0.477 RESID 91 (D): 1.635 -0.192 ----- -0.184 0.261 -0.255 RESID 92 (C): 4.139 -0.424 ----- 2.998 4.006 0.788 RESID 93 (Y): -0.302 0.049 ----- -0.884 0.908 -0.600 RESID 94 (S): 1.608 -0.011 ----- -2.036 1.109 -0.383 RESID 95 (N): 0.633 -0.062 ----- -1.816 0.154 -0.131 RESID 96 (E): 2.821 -0.125 ----- -0.783 0.685 0.409 RESID 97 (Y): -1.585 0.509 ----- -1.351 0.214 -0.514 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 92 Average Difference: -0.234 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 99 Average Difference: 0.017 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 96 Average Difference: -0.294 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 93 Average Difference: -0.657 +/- 1.625 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 93 Average Difference: -0.119 +/- 0.533 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.929 -3.359 RESID 2 (T): HA 4.240 4.240 4.329 -0.089 RESID 2 (T): CA 62.130 62.130 63.043 -0.913 RESID 2 (T): CB 69.250 69.250 69.162 0.088 RESID 2 (T): H 8.090 8.090 8.293 -0.203 RESID 3 (E): N 122.880 122.880 121.285 1.595 RESID 3 (E): HA 4.280 4.280 4.391 -0.111 RESID 3 (E): CA 56.860 56.860 55.614 1.246 RESID 3 (E): CB 30.570 30.570 30.419 0.151 RESID 3 (E): H 8.280 8.280 8.051 0.229 RESID 4 (R): N 121.330 121.330 119.850 1.480 RESID 4 (R): HA 4.300 4.300 4.546 -0.246 RESID 4 (R): CA 55.870 55.870 55.674 0.196 RESID 4 (R): CB 31.640 31.640 30.861 0.779 RESID 4 (R): H 8.280 8.280 8.509 -0.229 RESID 5 (F): N 125.490 125.490 123.794 1.696 RESID 5 (F): HA 4.610 4.610 4.626 -0.016 RESID 5 (F): CA 56.380 56.380 56.237 0.143 RESID 5 (F): CB 39.560 39.560 39.782 -0.223 RESID 5 (F): H 8.290 8.290 8.676 -0.386 RESID 6 (D): N 123.260 123.260 119.547 3.713 RESID 6 (D): HA 5.045 5.045 4.846 0.199 RESID 6 (D): CA 52.180 52.180 52.079 0.101 RESID 6 (D): CB 44.210 44.210 43.287 0.923 RESID 6 (D): H 7.940 7.940 7.554 0.386 RESID 7 (C): N 121.440 121.440 121.839 -0.399 RESID 7 (C): HA 3.960 3.960 4.427 -0.467 RESID 7 (C): CA 59.820 59.820 59.477 0.343 RESID 7 (C): CB 30.950 30.950 26.097 4.853 RESID 7 (C): H 8.700 8.700 8.506 0.194 RESID 8 (H): N 129.390 129.390 128.920 0.470 RESID 8 (H): HA 4.200 4.200 4.225 -0.025 RESID 8 (H): CA 58.240 58.240 59.243 -1.003 RESID 8 (H): CB 29.480 29.480 30.019 -0.539 RESID 8 (H): H 9.160 9.160 9.510 -0.350 RESID 9 (H): N 118.740 118.740 117.513 1.227 RESID 9 (H): HA 4.880 4.880 4.407 0.473 RESID 9 (H): CA 58.680 58.680 57.098 1.582 RESID 9 (H): CB 31.040 31.040 30.334 0.706 RESID 9 (H): H 9.270 9.270 7.998 1.272 RESID 10 (C): N 118.600 118.600 117.529 1.071 RESID 10 (C): HA 4.600 4.600 4.425 0.175 RESID 10 (C): CA 59.600 59.600 59.207 0.393 RESID 10 (C): CB 32.330 32.330 27.981 4.349 RESID 10 (C): H 8.550 8.550 7.867 0.683 RESID 11 (N): N 116.220 116.220 117.113 -0.893 RESID 11 (N): HA 4.410 4.410 4.388 0.022 RESID 11 (N): CA 55.640 55.640 54.487 1.153 RESID 11 (N): CB 38.200 38.200 36.483 1.717 RESID 11 (N): H 7.690 7.690 8.772 -1.082 RESID 12 (E): N 120.330 120.330 118.222 2.108 RESID 12 (E): HA 4.220 4.220 4.576 -0.356 RESID 12 (E): CA 56.700 56.700 54.861 1.839 RESID 12 (E): CB 30.910 30.910 31.024 -0.114 RESID 12 (E): H 8.210 8.210 7.712 0.498 RESID 13 (S): N 116.190 116.190 120.363 -4.173 RESID 13 (S): HA 4.060 4.060 4.387 -0.327 RESID 13 (S): CA 59.350 59.350 58.956 0.394 RESID 13 (S): CB 63.820 63.820 63.603 0.217 RESID 13 (S): H 8.520 8.520 8.640 -0.120 RESID 14 (L): N 126.060 126.060 124.581 1.479 RESID 14 (L): HA 4.310 4.310 4.321 -0.011 RESID 14 (L): CA 54.100 54.100 55.565 -1.464 RESID 14 (L): CB 42.200 42.200 41.706 0.494 RESID 14 (L): H 8.910 8.910 7.766 1.144 RESID 15 (F): N 120.660 120.660 121.124 -0.464 RESID 15 (F): HA 4.480 4.480 4.619 -0.139 RESID 15 (F): CA 60.400 60.400 56.607 3.793 RESID 15 (F): CB 38.130 38.130 37.902 0.228 RESID 15 (F): H 7.820 7.820 8.597 -0.777 RESID 16 (G): N 114.730 114.730 110.936 3.794 RESID 16 (G): CA 45.900 45.900 45.810 0.090 RESID 16 (G): H 8.860 8.860 8.813 0.047 RESID 17 (K): N 119.580 119.580 119.842 -0.262 RESID 17 (K): HA 4.480 4.480 4.480 0.000 RESID 17 (K): CA 54.460 54.460 54.563 -0.103 RESID 17 (K): CB 35.800 35.800 34.012 1.788 RESID 17 (K): H 8.030 8.030 7.262 0.768 RESID 18 (K): N 120.330 120.330 122.052 -1.722 RESID 18 (K): HA 4.280 4.280 4.341 -0.061 RESID 18 (K): CA 56.800 56.800 57.577 -0.777 RESID 18 (K): CB 33.010 33.010 33.032 -0.022 RESID 18 (K): H 8.190 8.190 8.544 -0.354 RESID 19 (Y): N 117.500 117.500 114.493 3.007 RESID 19 (Y): HA 5.240 5.240 4.787 0.453 RESID 19 (Y): CA 55.340 55.340 56.422 -1.082 RESID 19 (Y): CB 42.850 42.850 40.267 2.583 RESID 19 (Y): H 7.610 7.610 7.915 -0.305 RESID 20 (I): N 121.430 121.430 121.796 -0.366 RESID 20 (I): HA 4.137 4.137 4.255 -0.118 RESID 20 (I): CA 60.010 60.010 60.119 -0.109 RESID 20 (I): CB 41.570 41.570 40.666 0.904 RESID 20 (I): H 9.350 9.350 8.232 1.118 RESID 21 (L): N 126.720 126.720 125.977 0.743 RESID 21 (L): HA 5.090 5.090 4.780 0.310 RESID 21 (L): CA 54.020 54.020 53.934 0.086 RESID 21 (L): CB 43.720 43.720 40.874 2.846 RESID 21 (L): H 8.530 8.530 8.506 0.024 RESID 22 (R): N 123.930 123.930 126.233 -2.303 RESID 22 (R): HA 4.440 4.440 4.500 -0.060 RESID 22 (R): CA 55.600 55.600 54.558 1.042 RESID 22 (R): CB 32.280 32.280 32.276 0.004 RESID 22 (R): H 9.080 9.080 8.848 0.233 RESID 23 (E): N 128.500 128.500 123.563 4.937 RESID 23 (E): HA 3.840 3.840 3.939 -0.099 RESID 23 (E): CA 58.030 58.030 57.928 0.102 RESID 23 (E): CB 27.200 27.200 27.771 -0.571 RESID 23 (E): H 9.610 9.610 8.995 0.615 RESID 24 (E): N 110.300 110.300 113.079 -2.779 RESID 24 (E): HA 3.780 3.780 3.988 -0.208 RESID 24 (E): CA 58.320 58.320 57.374 0.946 RESID 24 (E): CB 28.220 28.220 28.505 -0.285 RESID 24 (E): H 8.660 8.660 8.693 -0.033 RESID 25 (S): N 117.700 117.700 112.900 4.800 RESID 25 (S): HA 4.890 4.890 4.784 0.106 RESID 25 (S): CA 56.540 56.540 55.776 0.764 RESID 25 (S): CB 64.720 64.720 64.688 0.032 RESID 25 (S): H 7.900 7.900 7.759 0.141 RESID 26 (P): HA 4.995 4.995 4.870 0.125 RESID 26 (P): CA 61.750 61.750 63.119 -1.369 RESID 26 (P): CB 32.660 32.660 31.608 1.052 RESID 27 (Y): N 118.100 118.100 123.709 -5.609 RESID 27 (Y): HA 5.910 5.910 4.978 0.932 RESID 27 (Y): CA 56.830 56.830 54.868 1.962 RESID 27 (Y): CB 42.810 42.810 42.515 0.295 RESID 27 (Y): H 9.040 9.040 8.690 0.350 RESID 28 (C): N 122.230 122.230 119.274 2.956 RESID 28 (C): HA 4.850 4.850 4.719 0.131 RESID 28 (C): CA 58.110 58.110 58.079 0.031 RESID 28 (C): CB 30.530 30.530 29.167 1.363 RESID 28 (C): H 9.850 9.850 8.372 1.478 RESID 29 (V): N 118.200 118.200 122.234 -4.034 RESID 29 (V): HA 3.650 3.650 3.753 -0.103 RESID 29 (V): CA 67.400 67.400 66.420 0.980 RESID 29 (V): CB 31.860 31.860 31.703 0.157 RESID 29 (V): H 8.430 8.430 8.851 -0.421 RESID 30 (V): N 119.570 119.570 117.833 1.737 RESID 30 (V): HA 3.860 3.860 3.614 0.246 RESID 30 (V): CA 66.450 66.450 66.652 -0.202 RESID 30 (V): CB 31.540 31.540 30.883 0.657 RESID 30 (V): H 7.700 7.700 7.848 -0.148 RESID 31 (C): N 125.890 125.890 119.316 6.574 RESID 31 (C): HA 3.830 3.830 3.886 -0.056 RESID 31 (C): CA 65.850 65.850 64.360 1.490 RESID 31 (C): CB 29.510 29.510 25.573 3.937 RESID 31 (C): H 9.050 9.050 7.599 1.451 RESID 32 (F): N 119.000 119.000 119.313 -0.313 RESID 32 (F): HA 3.780 3.780 3.671 0.109 RESID 32 (F): CA 62.610 62.610 61.755 0.855 RESID 32 (F): CB 39.920 39.920 39.030 0.890 RESID 32 (F): H 9.080 9.080 7.871 1.209 RESID 33 (E): N 117.470 117.470 117.759 -0.289 RESID 33 (E): HA 3.760 3.760 4.051 -0.291 RESID 33 (E): CA 59.210 59.210 59.480 -0.270 RESID 33 (E): CB 29.480 29.480 29.188 0.292 RESID 33 (E): H 8.510 8.510 8.190 0.320 RESID 34 (T): N 114.140 114.140 115.329 -1.189 RESID 34 (T): HA 3.730 3.730 3.974 -0.244 RESID 34 (T): CA 65.890 65.890 65.531 0.358 RESID 34 (T): CB 69.210 69.210 68.609 0.601 RESID 34 (T): H 7.880 7.880 8.314 -0.434 RESID 35 (L): N 117.980 117.980 118.824 -0.844 RESID 35 (L): HA 3.650 3.650 3.933 -0.283 RESID 35 (L): CA 56.860 56.860 57.232 -0.372 RESID 35 (L): CB 41.870 41.870 41.777 0.093 RESID 35 (L): H 7.660 7.660 7.767 -0.107 RESID 36 (F): N 113.900 113.900 112.957 0.943 RESID 36 (F): HA 4.597 4.597 4.466 0.131 RESID 36 (F): CA 56.860 56.860 56.436 0.424 RESID 36 (F): CB 40.570 40.570 38.279 2.291 RESID 36 (F): H 7.730 7.730 6.679 1.051 RESID 37 (A): N 121.920 121.920 123.327 -1.407 RESID 37 (A): HA 4.070 4.070 4.086 -0.016 RESID 37 (A): CA 52.900 52.900 52.247 0.653 RESID 37 (A): CB 19.770 19.770 19.709 0.061 RESID 37 (A): H 7.090 7.090 7.784 -0.694 RESID 38 (N): N 119.230 119.230 119.304 -0.074 RESID 38 (N): HA 4.450 4.450 4.633 -0.183 RESID 38 (N): CA 52.850 52.850 52.763 0.087 RESID 38 (N): CB 38.950 38.950 40.009 -1.059 RESID 38 (N): H 8.790 8.790 8.344 0.446 RESID 39 (T): N 116.330 116.330 115.573 0.757 RESID 39 (T): HA 3.990 3.990 4.419 -0.429 RESID 39 (T): CA 62.130 62.130 62.378 -0.248 RESID 39 (T): CB 69.920 69.920 69.950 -0.030 RESID 39 (T): H 8.540 8.540 8.165 0.375 RESID 40 (C): N 126.950 126.950 127.787 -0.837 RESID 40 (C): HA 4.300 4.300 4.492 -0.192 RESID 40 (C): CA 58.350 58.350 57.000 1.350 RESID 40 (C): CB 31.600 31.600 26.612 4.988 RESID 40 (C): H 7.940 7.940 8.552 -0.612 RESID 41 (E): N 130.560 130.560 127.549 3.011 RESID 41 (E): HA 3.690 3.690 3.823 -0.133 RESID 41 (E): CA 58.600 58.600 59.119 -0.519 RESID 41 (E): CB 30.460 30.460 29.386 1.075 RESID 41 (E): H 8.810 8.810 8.656 0.154 RESID 42 (E): N 119.680 119.680 118.268 1.412 RESID 42 (E): HA 4.570 4.570 4.331 0.239 RESID 42 (E): CA 58.000 58.000 58.097 -0.097 RESID 42 (E): CB 31.680 31.680 30.575 1.105 RESID 42 (E): H 8.500 8.500 8.103 0.397 RESID 43 (C): N 115.600 115.600 116.425 -0.825 RESID 43 (C): HA 5.010 5.010 4.575 0.435 RESID 43 (C): CA 58.810 58.810 60.159 -1.349 RESID 43 (C): CB 31.580 31.580 29.271 2.309 RESID 43 (C): H 8.120 8.120 7.974 0.146 RESID 44 (G): N 112.100 112.100 107.540 4.560 RESID 44 (G): CA 46.420 46.420 45.223 1.197 RESID 44 (G): H 7.900 7.900 8.630 -0.730 RESID 45 (K): N 121.210 121.210 121.866 -0.656 RESID 45 (K): HA 4.840 4.840 4.675 0.166 RESID 45 (K): CA 54.360 54.360 52.815 1.545 RESID 45 (K): CB 32.430 32.430 33.010 -0.580 RESID 45 (K): H 8.180 8.180 7.849 0.331 RESID 46 (P): HA 4.477 4.477 4.541 -0.064 RESID 46 (P): CA 62.700 62.700 63.018 -0.318 RESID 46 (P): CB 32.490 32.490 32.071 0.419 RESID 47 (I): N 125.280 125.280 123.133 2.147 RESID 47 (I): HA 3.830 3.830 4.272 -0.442 RESID 47 (I): CA 61.040 61.040 60.667 0.373 RESID 47 (I): CB 37.440 37.440 37.700 -0.260 RESID 47 (I): H 8.540 8.540 8.896 -0.356 RESID 48 (G): N 114.120 114.120 113.768 0.352 RESID 48 (G): CA 45.240 45.240 45.059 0.181 RESID 48 (G): H 8.660 8.660 8.592 0.068 RESID 49 (C): N 117.140 117.140 123.237 -6.097 RESID 49 (C): HA 4.280 4.280 4.243 0.037 RESID 49 (C): CA 60.880 60.880 60.159 0.721 RESID 49 (C): CB 27.650 27.650 27.696 -0.046 RESID 49 (C): H 9.210 9.210 8.703 0.507 RESID 50 (D): N 119.300 119.300 121.019 -1.719 RESID 50 (D): HA 4.620 4.620 4.730 -0.110 RESID 50 (D): CA 54.160 54.160 55.749 -1.589 RESID 50 (D): CB 40.380 40.380 40.337 0.043 RESID 50 (D): H 8.800 8.800 8.209 0.591 RESID 51 (C): N 118.150 118.150 116.483 1.667 RESID 51 (C): HA 4.620 4.620 4.656 -0.036 RESID 51 (C): CA 58.030 58.030 56.718 1.312 RESID 51 (C): CB 30.090 30.090 31.777 -1.687 RESID 51 (C): H 7.590 7.590 7.134 0.456 RESID 52 (K): N 123.800 123.800 122.305 1.495 RESID 52 (K): HA 4.180 4.180 4.308 -0.128 RESID 52 (K): CA 57.240 57.240 56.572 0.668 RESID 52 (K): CB 33.030 33.030 31.479 1.551 RESID 52 (K): H 8.600 8.600 8.506 0.094 RESID 53 (D): N 124.900 124.900 124.116 0.784 RESID 53 (D): HA 4.230 4.230 4.765 -0.535 RESID 53 (D): CA 53.130 53.130 52.490 0.640 RESID 53 (D): CB 42.230 42.230 40.675 1.555 RESID 53 (D): H 8.250 8.250 8.290 -0.040 RESID 54 (L): N 130.160 130.160 125.982 4.178 RESID 54 (L): HA 4.440 4.440 4.566 -0.126 RESID 54 (L): CA 53.340 53.340 55.371 -2.031 RESID 54 (L): CB 41.170 41.170 43.106 -1.936 RESID 54 (L): H 8.670 8.670 8.900 -0.230 RESID 55 (S): N 113.820 113.820 120.639 -6.819 RESID 55 (S): HA 5.580 5.580 5.153 0.427 RESID 55 (S): CA 55.850 55.850 56.599 -0.749 RESID 55 (S): CB 67.300 67.300 64.449 2.851 RESID 55 (S): H 8.160 8.160 8.465 -0.305 RESID 56 (Y): N 122.610 122.610 128.194 -5.584 RESID 56 (Y): HA 4.620 4.620 4.636 -0.016 RESID 56 (Y): CA 58.810 58.810 58.944 -0.134 RESID 56 (Y): CB 41.000 41.000 41.690 -0.690 RESID 56 (Y): H 8.450 8.450 8.766 -0.316 RESID 57 (K): N 126.020 126.020 128.337 -2.317 RESID 57 (K): HA 3.470 3.470 3.957 -0.487 RESID 57 (K): CA 58.100 58.100 57.837 0.263 RESID 57 (K): CB 29.480 29.480 31.350 -1.870 RESID 57 (K): H 8.920 8.920 8.966 -0.046 RESID 58 (D): HA 3.830 3.830 4.282 -0.452 RESID 58 (D): CA 54.900 54.900 55.857 -0.957 RESID 58 (D): CB 40.080 40.080 40.705 -0.625 RESID 58 (D): H 8.400 8.400 8.562 -0.162 RESID 59 (R): N 121.190 121.190 116.015 5.175 RESID 59 (R): HA 4.250 4.250 4.570 -0.320 RESID 59 (R): CA 55.580 55.580 54.058 1.522 RESID 59 (R): CB 33.460 33.460 33.428 0.032 RESID 59 (R): H 7.980 7.980 7.955 0.025 RESID 60 (H): N 118.420 118.420 117.819 0.601 RESID 60 (H): HA 5.270 5.270 5.665 -0.395 RESID 60 (H): CA 55.010 55.010 55.351 -0.341 RESID 60 (H): CB 32.380 32.380 33.253 -0.873 RESID 60 (H): H 8.350 8.350 8.148 0.202 RESID 61 (W): N 119.990 119.990 118.303 1.687 RESID 61 (W): HA 5.930 5.930 4.796 1.134 RESID 61 (W): CA 57.400 57.400 57.128 0.272 RESID 61 (W): CB 35.380 35.380 34.203 1.177 RESID 61 (W): H 9.310 9.310 9.293 0.017 RESID 62 (H): N 117.270 117.270 120.659 -3.389 RESID 62 (H): HA 4.600 4.600 4.897 -0.297 RESID 62 (H): CA 59.210 59.210 57.365 1.845 RESID 62 (H): CB 31.200 31.200 30.428 0.772 RESID 62 (H): H 8.430 8.430 9.143 -0.713 RESID 63 (E): N 124.640 124.640 127.890 -3.250 RESID 63 (E): HA 3.827 3.827 4.028 -0.201 RESID 63 (E): CA 61.020 61.020 59.426 1.594 RESID 63 (E): CB 30.310 30.310 29.469 0.841 RESID 63 (E): H 9.040 9.040 8.325 0.715 RESID 64 (A): N 117.050 117.050 117.978 -0.928 RESID 64 (A): HA 4.230 4.230 4.408 -0.178 RESID 64 (A): CA 54.000 54.000 53.012 0.988 RESID 64 (A): CB 18.880 18.880 19.006 -0.126 RESID 64 (A): H 8.680 8.680 8.259 0.421 RESID 65 (C): N 115.380 115.380 117.510 -2.130 RESID 65 (C): HA 4.295 4.295 4.577 -0.282 RESID 65 (C): CA 59.850 59.850 60.635 -0.784 RESID 65 (C): CB 32.840 32.840 27.531 5.309 RESID 65 (C): H 7.490 7.490 8.226 -0.736 RESID 66 (F): N 122.020 122.020 122.900 -0.880 RESID 66 (F): HA 3.890 3.890 3.835 0.055 RESID 66 (F): CA 57.010 57.010 58.592 -1.582 RESID 66 (F): CB 38.070 38.070 37.973 0.097 RESID 66 (F): H 7.110 7.110 7.729 -0.619 RESID 67 (H): N 121.280 121.280 121.059 0.221 RESID 67 (H): HA 4.720 4.720 5.269 -0.549 RESID 67 (H): CA 52.730 52.730 53.736 -1.006 RESID 67 (H): CB 32.230 32.230 31.852 0.378 RESID 67 (H): H 7.380 7.380 7.037 0.343 RESID 68 (C): N 121.590 121.590 118.902 2.688 RESID 68 (C): HA 3.960 3.960 4.957 -0.997 RESID 68 (C): CA 59.790 59.790 58.089 1.701 RESID 68 (C): CB 31.200 31.200 29.505 1.695 RESID 68 (C): H 8.530 8.530 8.379 0.151 RESID 69 (S): N 126.530 126.530 119.633 6.897 RESID 69 (S): HA 4.310 4.310 4.286 0.024 RESID 69 (S): CA 61.760 61.760 61.082 0.678 RESID 69 (S): CB 64.040 64.040 63.459 0.581 RESID 69 (S): H 9.460 9.460 8.693 0.767 RESID 70 (Q): N 122.370 122.370 118.591 3.779 RESID 70 (Q): HA 4.510 4.510 4.396 0.114 RESID 70 (Q): CA 57.840 57.840 57.531 0.309 RESID 70 (Q): CB 30.430 30.430 29.390 1.040 RESID 70 (Q): H 8.980 8.980 7.978 1.002 RESID 71 (C): N 118.860 118.860 115.620 3.240 RESID 71 (C): HA 4.720 4.720 4.731 -0.011 RESID 71 (C): CA 59.770 59.770 58.520 1.250 RESID 71 (C): CB 31.910 31.910 28.331 3.579 RESID 71 (C): H 8.220 8.220 7.736 0.484 RESID 72 (R): N 114.380 114.380 115.297 -0.917 RESID 72 (R): HA 3.965 3.965 3.954 0.011 RESID 72 (R): CA 58.030 58.030 57.194 0.835 RESID 72 (R): CB 27.720 27.720 27.113 0.607 RESID 72 (R): H 7.380 7.380 7.852 -0.472 RESID 73 (N): N 121.480 121.480 116.472 5.008 RESID 73 (N): HA 4.630 4.630 4.674 -0.044 RESID 73 (N): CA 54.110 54.110 53.885 0.225 RESID 73 (N): CB 38.870 38.870 39.547 -0.677 RESID 73 (N): H 8.722 8.722 8.133 0.589 RESID 74 (S): N 114.710 114.710 117.661 -2.951 RESID 74 (S): HA 4.060 4.060 4.881 -0.821 RESID 74 (S): CA 59.357 59.357 58.388 0.969 RESID 74 (S): CB 63.300 63.300 62.995 0.305 RESID 74 (S): H 8.690 8.690 8.496 0.194 RESID 75 (L): N 125.757 125.757 127.759 -2.002 RESID 75 (L): HA 4.280 4.280 4.273 0.007 RESID 75 (L): CA 53.510 53.510 54.894 -1.384 RESID 75 (L): CB 42.200 42.200 41.750 0.450 RESID 75 (L): H 7.970 7.970 8.022 -0.052 RESID 76 (V): N 120.860 120.860 124.451 -3.591 RESID 76 (V): HA 3.570 3.570 3.812 -0.242 RESID 76 (V): CA 65.420 65.420 60.991 4.429 RESID 76 (V): CB 31.540 31.540 35.050 -3.510 RESID 76 (V): H 7.830 7.830 8.001 -0.171 RESID 77 (D): N 122.360 122.360 123.333 -0.973 RESID 77 (D): HA 4.230 4.230 4.477 -0.247 RESID 77 (D): CA 56.200 56.200 55.861 0.339 RESID 77 (D): CB 39.380 39.380 40.994 -1.614 RESID 77 (D): H 8.910 8.910 8.422 0.488 RESID 78 (K): N 118.100 118.100 118.390 -0.290 RESID 78 (K): HA 4.870 4.870 4.626 0.244 RESID 78 (K): CA 56.960 56.960 53.660 3.300 RESID 78 (K): CB 34.680 34.680 33.732 0.948 RESID 78 (K): H 7.660 7.660 7.576 0.084 RESID 79 (P): HA 4.460 4.460 4.212 0.248 RESID 79 (P): CA 62.520 62.520 62.962 -0.442 RESID 79 (P): CB 32.160 32.160 31.854 0.306 RESID 80 (F): N 114.050 114.050 117.048 -2.998 RESID 80 (F): HA 4.910 4.910 5.060 -0.150 RESID 80 (F): CA 56.060 56.060 55.002 1.058 RESID 80 (F): CB 42.410 42.410 41.966 0.444 RESID 80 (F): H 7.510 7.510 7.154 0.356 RESID 81 (A): N 123.290 123.290 123.828 -0.538 RESID 81 (A): HA 4.310 4.310 4.354 -0.044 RESID 81 (A): CA 50.450 50.450 50.364 0.086 RESID 81 (A): CB 21.920 21.920 18.987 2.933 RESID 81 (A): H 9.030 9.030 9.001 0.029 RESID 82 (A): N 122.490 122.490 128.685 -6.195 RESID 82 (A): HA 5.110 5.110 4.367 0.743 RESID 82 (A): CA 51.100 51.100 51.904 -0.804 RESID 82 (A): CB 21.130 21.130 18.837 2.292 RESID 82 (A): H 8.240 8.240 8.587 -0.347 RESID 83 (K): N 123.580 123.580 126.074 -2.494 RESID 83 (K): HA 4.490 4.490 4.487 0.003 RESID 83 (K): CA 55.800 55.800 55.396 0.404 RESID 83 (K): CB 34.720 34.720 34.095 0.625 RESID 83 (K): H 8.400 8.400 8.265 0.135 RESID 84 (E): N 125.470 125.470 120.631 4.839 RESID 84 (E): HA 3.820 3.820 4.113 -0.293 RESID 84 (E): CA 58.620 58.620 59.017 -0.397 RESID 84 (E): CB 27.210 27.210 29.724 -2.514 RESID 84 (E): H 9.320 9.320 8.775 0.545 RESID 85 (D): N 118.550 118.550 114.230 4.320 RESID 85 (D): HA 4.600 4.600 4.779 -0.179 RESID 85 (D): CA 55.400 55.400 53.895 1.505 RESID 85 (D): CB 40.400 40.400 41.822 -1.422 RESID 85 (D): H 8.730 8.730 8.260 0.470 RESID 86 (Q): N 119.050 119.050 116.705 2.345 RESID 86 (Q): HA 4.540 4.540 4.644 -0.104 RESID 86 (Q): CA 55.100 55.100 53.910 1.190 RESID 86 (Q): CB 31.110 31.110 31.980 -0.870 RESID 86 (Q): H 8.170 8.170 7.573 0.597 RESID 87 (L): N 123.110 123.110 121.280 1.830 RESID 87 (L): HA 4.620 4.620 5.157 -0.537 RESID 87 (L): CA 54.520 54.520 53.964 0.556 RESID 87 (L): CB 42.700 42.700 44.457 -1.757 RESID 87 (L): H 8.490 8.490 8.470 0.020 RESID 88 (L): N 123.690 123.690 120.151 3.539 RESID 88 (L): HA 5.880 5.880 4.968 0.912 RESID 88 (L): CA 53.340 53.340 52.781 0.560 RESID 88 (L): CB 47.190 47.190 47.808 -0.618 RESID 88 (L): H 8.930 8.930 8.402 0.528 RESID 89 (C): N 122.270 122.270 119.152 3.118 RESID 89 (C): HA 4.780 4.780 4.823 -0.043 RESID 89 (C): CA 57.640 57.640 59.459 -1.819 RESID 89 (C): CB 30.940 30.940 27.711 3.229 RESID 89 (C): H 9.430 9.430 9.089 0.341 RESID 90 (T): N 110.620 110.620 117.547 -6.927 RESID 90 (T): HA 3.900 3.900 3.933 -0.033 RESID 90 (T): CA 65.460 65.460 65.818 -0.358 RESID 90 (T): CB 68.670 68.670 68.816 -0.146 RESID 90 (T): H 8.410 8.410 8.881 -0.471 RESID 91 (D): N 123.470 123.470 120.997 2.473 RESID 91 (D): HA 4.490 4.490 4.583 -0.093 RESID 91 (D): CA 57.810 57.810 57.132 0.678 RESID 91 (D): CB 41.160 41.160 40.408 0.752 RESID 91 (D): H 8.150 8.150 8.356 -0.206 RESID 92 (C): N 123.800 123.800 119.579 4.221 RESID 92 (C): HA 3.970 3.970 4.235 -0.265 RESID 92 (C): CA 64.100 64.100 61.429 2.671 RESID 92 (C): CB 30.090 30.090 25.638 4.452 RESID 92 (C): H 8.580 8.580 7.978 0.602 RESID 93 (Y): N 120.730 120.730 120.884 -0.154 RESID 93 (Y): HA 4.140 4.140 4.079 0.061 RESID 93 (Y): CA 60.380 60.380 61.236 -0.856 RESID 93 (Y): CB 39.300 39.300 38.297 1.003 RESID 93 (Y): H 8.540 8.540 9.115 -0.575 RESID 94 (S): N 115.010 115.010 112.769 2.241 RESID 94 (S): HA 4.220 4.220 4.237 -0.017 RESID 94 (S): CA 59.300 59.300 61.140 -1.840 RESID 94 (S): CB 63.660 63.660 62.661 0.999 RESID 94 (S): H 7.750 7.750 8.033 -0.283 RESID 95 (N): N 119.820 119.820 120.321 -0.501 RESID 95 (N): HA 4.510 4.510 4.617 -0.107 RESID 95 (N): CA 53.880 53.880 55.538 -1.658 RESID 95 (N): CB 39.300 39.300 38.580 0.720 RESID 95 (N): H 7.780 7.780 7.988 -0.208 RESID 96 (E): N 119.820 119.820 117.098 2.722 RESID 96 (E): HA 4.096 4.096 4.254 -0.158 RESID 96 (E): CA 56.910 56.910 56.855 0.055 RESID 96 (E): CB 30.220 30.220 29.676 0.544 RESID 96 (E): H 7.950 7.950 7.752 0.198 RESID 97 (Y): N 120.370 120.370 121.592 -1.222 RESID 97 (Y): HA 4.620 4.620 3.950 0.670 RESID 97 (Y): CA 57.700 57.700 60.250 -2.550 RESID 97 (Y): CB 38.710 38.710 38.344 0.366 RESID 97 (Y): H 8.070 8.070 8.501 -0.431 N HA C CA CB H RESID 3 (E): 1.595 -0.111 ----- 1.246 0.151 0.229 RESID 4 (R): 1.480 -0.246 ----- 0.196 0.779 -0.229 RESID 5 (F): 1.696 -0.016 ----- 0.143 -0.223 -0.386 RESID 6 (D): 3.713 0.199 ----- 0.101 0.923 0.386 RESID 7 (C): -0.399 -0.467 ----- 0.343 4.853 0.194 RESID 8 (H): 0.470 -0.025 ----- -1.003 -0.539 -0.350 RESID 9 (H): 1.227 0.473 ----- 1.582 0.706 1.272 RESID 10 (C): 1.071 0.175 ----- 0.393 4.349 0.683 RESID 11 (N): -0.893 0.022 ----- 1.153 1.717 -1.082 RESID 12 (E): 2.108 -0.356 ----- 1.839 -0.114 0.498 RESID 13 (S): -4.173 -0.327 ----- 0.394 0.217 -0.120 RESID 14 (L): 1.479 -0.011 ----- -1.464 0.494 1.144 RESID 15 (F): -0.464 -0.139 ----- 3.793 0.228 -0.777 RESID 16 (G): 3.794 ----- ----- 0.090 ----- 0.047 RESID 17 (K): -0.262 0.000 ----- -0.103 1.788 0.768 RESID 18 (K): -1.722 -0.061 ----- -0.777 -0.022 -0.354 RESID 19 (Y): 3.007 0.453 ----- -1.082 2.583 -0.305 RESID 20 (I): -0.366 -0.118 ----- -0.109 0.904 1.118 RESID 21 (L): 0.743 0.310 ----- 0.086 2.846 0.024 RESID 22 (R): -2.303 -0.060 ----- 1.042 0.004 0.233 RESID 23 (E): 4.937 -0.099 ----- 0.102 -0.571 0.615 RESID 24 (E): -2.779 -0.208 ----- 0.946 -0.285 -0.033 RESID 25 (S): 4.800 0.106 ----- 0.764 0.032 0.141 RESID 26 (P): ----- 0.125 ----- -1.369 1.052 ----- RESID 27 (Y): -5.609 0.932 ----- 1.962 0.295 0.350 RESID 28 (C): 2.956 0.131 ----- 0.031 1.363 1.478 RESID 29 (V): -4.034 -0.103 ----- 0.980 0.157 -0.421 RESID 30 (V): 1.737 0.246 ----- -0.202 0.657 -0.148 RESID 31 (C): 6.574 -0.056 ----- 1.490 3.937 1.451 RESID 32 (F): -0.313 0.109 ----- 0.855 0.890 1.209 RESID 33 (E): -0.289 -0.291 ----- -0.270 0.292 0.320 RESID 34 (T): -1.189 -0.244 ----- 0.358 0.601 -0.434 RESID 35 (L): -0.844 -0.283 ----- -0.372 0.093 -0.107 RESID 36 (F): 0.943 0.131 ----- 0.424 2.291 1.051 RESID 37 (A): -1.407 -0.016 ----- 0.653 0.061 -0.694 RESID 38 (N): -0.074 -0.183 ----- 0.087 -1.059 0.446 RESID 39 (T): 0.757 -0.429 ----- -0.248 -0.030 0.375 RESID 40 (C): -0.837 -0.192 ----- 1.350 4.988 -0.612 RESID 41 (E): 3.011 -0.133 ----- -0.519 1.075 0.154 RESID 42 (E): 1.412 0.239 ----- -0.097 1.105 0.397 RESID 43 (C): -0.825 0.435 ----- -1.349 2.309 0.146 RESID 44 (G): 4.560 ----- ----- 1.197 ----- -0.730 RESID 45 (K): -0.656 0.166 ----- 1.545 -0.580 0.331 RESID 46 (P): ----- -0.064 ----- -0.318 0.419 ----- RESID 47 (I): 2.147 -0.442 ----- 0.373 -0.260 -0.356 RESID 48 (G): 0.352 ----- ----- 0.181 ----- 0.068 RESID 49 (C): -6.097 0.037 ----- 0.721 -0.046 0.507 RESID 50 (D): -1.719 -0.110 ----- -1.589 0.043 0.591 RESID 51 (C): 1.667 -0.036 ----- 1.312 -1.687 0.456 RESID 52 (K): 1.495 -0.128 ----- 0.668 1.551 0.094 RESID 53 (D): 0.784 -0.535 ----- 0.640 1.555 -0.040 RESID 54 (L): 4.178 -0.126 ----- -2.031 -1.936 -0.230 RESID 55 (S): -6.819 0.427 ----- -0.749 2.851 -0.305 RESID 56 (Y): -5.584 -0.016 ----- -0.134 -0.690 -0.316 RESID 57 (K): -2.317 -0.487 ----- 0.263 -1.870 -0.046 RESID 58 (D): ----- -0.452 ----- -0.957 -0.625 -0.162 RESID 59 (R): 5.175 -0.320 ----- 1.522 0.032 0.025 RESID 60 (H): 0.601 -0.395 ----- -0.341 -0.873 0.202 RESID 61 (W): 1.687 1.134 ----- 0.272 1.177 0.017 RESID 62 (H): -3.389 -0.297 ----- 1.845 0.772 -0.713 RESID 63 (E): -3.250 -0.201 ----- 1.594 0.841 0.715 RESID 64 (A): -0.928 -0.178 ----- 0.988 -0.126 0.421 RESID 65 (C): -2.130 -0.282 ----- -0.784 5.309 -0.736 RESID 66 (F): -0.880 0.055 ----- -1.582 0.097 -0.619 RESID 67 (H): 0.221 -0.549 ----- -1.006 0.378 0.343 RESID 68 (C): 2.688 -0.997 ----- 1.701 1.695 0.151 RESID 69 (S): 6.897 0.024 ----- 0.678 0.581 0.767 RESID 70 (Q): 3.779 0.114 ----- 0.309 1.040 1.002 RESID 71 (C): 3.240 -0.011 ----- 1.250 3.579 0.484 RESID 72 (R): -0.917 0.011 ----- 0.835 0.607 -0.472 RESID 73 (N): 5.008 -0.044 ----- 0.225 -0.677 0.589 RESID 74 (S): -2.951 -0.821 ----- 0.969 0.305 0.194 RESID 75 (L): -2.002 0.007 ----- -1.384 0.450 -0.052 RESID 76 (V): -3.591 -0.242 ----- 4.429 -3.510 -0.171 RESID 77 (D): -0.973 -0.247 ----- 0.339 -1.614 0.488 RESID 78 (K): -0.290 0.244 ----- 3.300 0.948 0.084 RESID 79 (P): ----- 0.248 ----- -0.442 0.306 ----- RESID 80 (F): -2.998 -0.150 ----- 1.058 0.444 0.356 RESID 81 (A): -0.538 -0.044 ----- 0.086 2.933 0.029 RESID 82 (A): -6.195 0.743 ----- -0.804 2.292 -0.347 RESID 83 (K): -2.494 0.003 ----- 0.404 0.625 0.135 RESID 84 (E): 4.839 -0.293 ----- -0.397 -2.514 0.545 RESID 85 (D): 4.320 -0.179 ----- 1.505 -1.422 0.470 RESID 86 (Q): 2.345 -0.104 ----- 1.190 -0.870 0.597 RESID 87 (L): 1.830 -0.537 ----- 0.556 -1.757 0.020 RESID 88 (L): 3.539 0.912 ----- 0.560 -0.618 0.528 RESID 89 (C): 3.118 -0.043 ----- -1.819 3.229 0.341 RESID 90 (T): -6.927 -0.033 ----- -0.358 -0.146 -0.471 RESID 91 (D): 2.473 -0.093 ----- 0.678 0.752 -0.206 RESID 92 (C): 4.221 -0.265 ----- 2.671 4.452 0.602 RESID 93 (Y): -0.154 0.061 ----- -0.856 1.003 -0.575 RESID 94 (S): 2.241 -0.017 ----- -1.840 0.999 -0.283 RESID 95 (N): -0.501 -0.107 ----- -1.658 0.720 -0.208 RESID 96 (E): 2.722 -0.158 ----- 0.055 0.544 0.198 RESID 97 (Y): -1.222 0.670 ----- -2.550 0.366 -0.431 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 92 Average Difference: -0.304 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 99 Average Difference: 0.029 +/- 0.335 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: 1.232 ppm Count: 96 Average Difference: -0.280 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 93 Average Difference: -0.667 +/- 1.603 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 93 Average Difference: -0.133 +/- 0.527 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.565 -1.995 RESID 2 (T): HA 4.240 4.240 4.161 0.079 RESID 2 (T): CA 62.130 62.130 63.293 -1.163 RESID 2 (T): CB 69.250 69.250 68.870 0.380 RESID 2 (T): H 8.090 8.090 8.121 -0.031 RESID 3 (E): N 122.880 122.880 120.437 2.443 RESID 3 (E): HA 4.280 4.280 4.319 -0.039 RESID 3 (E): CA 56.860 56.860 55.631 1.229 RESID 3 (E): CB 30.570 30.570 30.361 0.209 RESID 3 (E): H 8.280 8.280 8.070 0.210 RESID 4 (R): N 121.330 121.330 119.544 1.786 RESID 4 (R): HA 4.300 4.300 4.577 -0.277 RESID 4 (R): CA 55.870 55.870 55.335 0.535 RESID 4 (R): CB 31.640 31.640 30.976 0.664 RESID 4 (R): H 8.280 8.280 8.483 -0.203 RESID 5 (F): N 125.490 125.490 125.286 0.204 RESID 5 (F): HA 4.610 4.610 4.559 0.051 RESID 5 (F): CA 56.380 56.380 56.032 0.348 RESID 5 (F): CB 39.560 39.560 39.581 -0.021 RESID 5 (F): H 8.290 8.290 8.698 -0.408 RESID 6 (D): N 123.260 123.260 119.595 3.665 RESID 6 (D): HA 5.045 5.045 4.761 0.284 RESID 6 (D): CA 52.180 52.180 51.808 0.372 RESID 6 (D): CB 44.210 44.210 43.050 1.159 RESID 6 (D): H 7.940 7.940 7.548 0.392 RESID 7 (C): N 121.440 121.440 121.788 -0.348 RESID 7 (C): HA 3.960 3.960 4.463 -0.503 RESID 7 (C): CA 59.820 59.820 59.607 0.213 RESID 7 (C): CB 30.950 30.950 25.952 4.998 RESID 7 (C): H 8.700 8.700 8.543 0.157 RESID 8 (H): N 129.390 129.390 128.927 0.463 RESID 8 (H): HA 4.200 4.200 4.290 -0.090 RESID 8 (H): CA 58.240 58.240 59.527 -1.287 RESID 8 (H): CB 29.480 29.480 30.006 -0.527 RESID 8 (H): H 9.160 9.160 9.527 -0.367 RESID 9 (H): N 118.740 118.740 116.700 2.040 RESID 9 (H): HA 4.880 4.880 4.477 0.403 RESID 9 (H): CA 58.680 58.680 56.967 1.713 RESID 9 (H): CB 31.040 31.040 30.250 0.790 RESID 9 (H): H 9.270 9.270 7.983 1.287 RESID 10 (C): N 118.600 118.600 117.608 0.992 RESID 10 (C): HA 4.600 4.600 4.415 0.185 RESID 10 (C): CA 59.600 59.600 59.236 0.364 RESID 10 (C): CB 32.330 32.330 27.958 4.372 RESID 10 (C): H 8.550 8.550 7.870 0.680 RESID 11 (N): N 116.220 116.220 117.102 -0.882 RESID 11 (N): HA 4.410 4.410 4.370 0.040 RESID 11 (N): CA 55.640 55.640 54.475 1.165 RESID 11 (N): CB 38.200 38.200 36.480 1.720 RESID 11 (N): H 7.690 7.690 8.761 -1.071 RESID 12 (E): N 120.330 120.330 117.630 2.700 RESID 12 (E): HA 4.220 4.220 4.521 -0.301 RESID 12 (E): CA 56.700 56.700 54.750 1.950 RESID 12 (E): CB 30.910 30.910 31.262 -0.351 RESID 12 (E): H 8.210 8.210 7.679 0.531 RESID 13 (S): N 116.190 116.190 119.555 -3.365 RESID 13 (S): HA 4.060 4.060 4.384 -0.324 RESID 13 (S): CA 59.350 59.350 58.991 0.359 RESID 13 (S): CB 63.820 63.820 63.630 0.190 RESID 13 (S): H 8.520 8.520 8.650 -0.130 RESID 14 (L): N 126.060 126.060 124.878 1.182 RESID 14 (L): HA 4.310 4.310 4.361 -0.051 RESID 14 (L): CA 54.100 54.100 55.812 -1.712 RESID 14 (L): CB 42.200 42.200 41.535 0.665 RESID 14 (L): H 8.910 8.910 7.763 1.147 RESID 15 (F): N 120.660 120.660 120.948 -0.288 RESID 15 (F): HA 4.480 4.480 4.611 -0.131 RESID 15 (F): CA 60.400 60.400 56.035 4.365 RESID 15 (F): CB 38.130 38.130 37.938 0.193 RESID 15 (F): H 7.820 7.820 8.492 -0.672 RESID 16 (G): N 114.730 114.730 110.954 3.776 RESID 16 (G): CA 45.900 45.900 45.807 0.093 RESID 16 (G): H 8.860 8.860 8.807 0.053 RESID 17 (K): N 119.580 119.580 120.206 -0.626 RESID 17 (K): HA 4.480 4.480 4.518 -0.038 RESID 17 (K): CA 54.460 54.460 54.443 0.017 RESID 17 (K): CB 35.800 35.800 34.319 1.481 RESID 17 (K): H 8.030 8.030 7.226 0.804 RESID 18 (K): N 120.330 120.330 122.257 -1.927 RESID 18 (K): HA 4.280 4.280 4.316 -0.036 RESID 18 (K): CA 56.800 56.800 57.472 -0.672 RESID 18 (K): CB 33.010 33.010 32.788 0.222 RESID 18 (K): H 8.190 8.190 8.464 -0.274 RESID 19 (Y): N 117.500 117.500 115.247 2.253 RESID 19 (Y): HA 5.240 5.240 4.840 0.401 RESID 19 (Y): CA 55.340 55.340 56.288 -0.948 RESID 19 (Y): CB 42.850 42.850 40.334 2.516 RESID 19 (Y): H 7.610 7.610 7.883 -0.273 RESID 20 (I): N 121.430 121.430 121.761 -0.331 RESID 20 (I): HA 4.137 4.137 4.253 -0.116 RESID 20 (I): CA 60.010 60.010 60.114 -0.104 RESID 20 (I): CB 41.570 41.570 40.681 0.888 RESID 20 (I): H 9.350 9.350 8.215 1.135 RESID 21 (L): N 126.720 126.720 126.015 0.705 RESID 21 (L): HA 5.090 5.090 4.768 0.322 RESID 21 (L): CA 54.020 54.020 53.931 0.089 RESID 21 (L): CB 43.720 43.720 40.833 2.887 RESID 21 (L): H 8.530 8.530 8.505 0.025 RESID 22 (R): N 123.930 123.930 125.437 -1.507 RESID 22 (R): HA 4.440 4.440 4.517 -0.077 RESID 22 (R): CA 55.600 55.600 54.054 1.546 RESID 22 (R): CB 32.280 32.280 32.422 -0.142 RESID 22 (R): H 9.080 9.080 8.916 0.164 RESID 23 (E): N 128.500 128.500 124.883 3.617 RESID 23 (E): HA 3.840 3.840 3.951 -0.111 RESID 23 (E): CA 58.030 58.030 57.712 0.318 RESID 23 (E): CB 27.200 27.200 27.848 -0.648 RESID 23 (E): H 9.610 9.610 9.014 0.596 RESID 24 (E): N 110.300 110.300 113.316 -3.016 RESID 24 (E): HA 3.780 3.780 3.935 -0.155 RESID 24 (E): CA 58.320 58.320 57.240 1.080 RESID 24 (E): CB 28.220 28.220 28.188 0.032 RESID 24 (E): H 8.660 8.660 8.666 -0.006 RESID 25 (S): N 117.700 117.700 113.113 4.587 RESID 25 (S): HA 4.890 4.890 4.774 0.116 RESID 25 (S): CA 56.540 56.540 55.461 1.079 RESID 25 (S): CB 64.720 64.720 65.092 -0.372 RESID 25 (S): H 7.900 7.900 7.736 0.164 RESID 26 (P): HA 4.995 4.995 4.856 0.139 RESID 26 (P): CA 61.750 61.750 63.026 -1.276 RESID 26 (P): CB 32.660 32.660 31.686 0.974 RESID 27 (Y): N 118.100 118.100 123.677 -5.577 RESID 27 (Y): HA 5.910 5.910 4.980 0.930 RESID 27 (Y): CA 56.830 56.830 54.889 1.941 RESID 27 (Y): CB 42.810 42.810 42.521 0.289 RESID 27 (Y): H 9.040 9.040 8.751 0.289 RESID 28 (C): N 122.230 122.230 118.907 3.323 RESID 28 (C): HA 4.850 4.850 4.677 0.173 RESID 28 (C): CA 58.110 58.110 58.405 -0.295 RESID 28 (C): CB 30.530 30.530 29.116 1.413 RESID 28 (C): H 9.850 9.850 8.303 1.547 RESID 29 (V): N 118.200 118.200 123.287 -5.087 RESID 29 (V): HA 3.650 3.650 3.671 -0.021 RESID 29 (V): CA 67.400 67.400 67.399 0.001 RESID 29 (V): CB 31.860 31.860 31.282 0.578 RESID 29 (V): H 8.430 8.430 9.026 -0.596 RESID 30 (V): N 119.570 119.570 118.556 1.014 RESID 30 (V): HA 3.860 3.860 3.482 0.378 RESID 30 (V): CA 66.450 66.450 67.229 -0.779 RESID 30 (V): CB 31.540 31.540 30.912 0.628 RESID 30 (V): H 7.700 7.700 8.108 -0.408 RESID 31 (C): N 125.890 125.890 119.319 6.571 RESID 31 (C): HA 3.830 3.830 3.883 -0.053 RESID 31 (C): CA 65.850 65.850 64.346 1.504 RESID 31 (C): CB 29.510 29.510 25.566 3.944 RESID 31 (C): H 9.050 9.050 7.592 1.458 RESID 32 (F): N 119.000 119.000 119.277 -0.277 RESID 32 (F): HA 3.780 3.780 3.688 0.092 RESID 32 (F): CA 62.610 62.610 61.787 0.823 RESID 32 (F): CB 39.920 39.920 39.030 0.890 RESID 32 (F): H 9.080 9.080 7.858 1.222 RESID 33 (E): N 117.470 117.470 117.659 -0.189 RESID 33 (E): HA 3.760 3.760 4.050 -0.290 RESID 33 (E): CA 59.210 59.210 59.461 -0.251 RESID 33 (E): CB 29.480 29.480 29.182 0.298 RESID 33 (E): H 8.510 8.510 8.079 0.431 RESID 34 (T): N 114.140 114.140 115.362 -1.222 RESID 34 (T): HA 3.730 3.730 3.970 -0.240 RESID 34 (T): CA 65.890 65.890 65.530 0.360 RESID 34 (T): CB 69.210 69.210 68.606 0.604 RESID 34 (T): H 7.880 7.880 8.317 -0.437 RESID 35 (L): N 117.980 117.980 118.798 -0.818 RESID 35 (L): HA 3.650 3.650 3.925 -0.275 RESID 35 (L): CA 56.860 56.860 57.239 -0.379 RESID 35 (L): CB 41.870 41.870 41.760 0.111 RESID 35 (L): H 7.660 7.660 7.774 -0.114 RESID 36 (F): N 113.900 113.900 113.997 -0.097 RESID 36 (F): HA 4.597 4.597 4.423 0.174 RESID 36 (F): CA 56.860 56.860 56.383 0.477 RESID 36 (F): CB 40.570 40.570 38.250 2.320 RESID 36 (F): H 7.730 7.730 6.665 1.065 RESID 37 (A): N 121.920 121.920 122.983 -1.063 RESID 37 (A): HA 4.070 4.070 4.067 0.003 RESID 37 (A): CA 52.900 52.900 52.247 0.653 RESID 37 (A): CB 19.770 19.770 19.822 -0.052 RESID 37 (A): H 7.090 7.090 7.808 -0.718 RESID 38 (N): N 119.230 119.230 118.837 0.393 RESID 38 (N): HA 4.450 4.450 4.649 -0.199 RESID 38 (N): CA 52.850 52.850 52.507 0.343 RESID 38 (N): CB 38.950 38.950 40.179 -1.229 RESID 38 (N): H 8.790 8.790 8.310 0.480 RESID 39 (T): N 116.330 116.330 115.748 0.582 RESID 39 (T): HA 3.990 3.990 4.317 -0.327 RESID 39 (T): CA 62.130 62.130 62.928 -0.798 RESID 39 (T): CB 69.920 69.920 69.570 0.350 RESID 39 (T): H 8.540 8.540 8.219 0.321 RESID 40 (C): N 126.950 126.950 128.202 -1.252 RESID 40 (C): HA 4.300 4.300 4.483 -0.183 RESID 40 (C): CA 58.350 58.350 56.936 1.414 RESID 40 (C): CB 31.600 31.600 26.630 4.970 RESID 40 (C): H 7.940 7.940 8.441 -0.501 RESID 41 (E): N 130.560 130.560 127.525 3.035 RESID 41 (E): HA 3.690 3.690 3.826 -0.136 RESID 41 (E): CA 58.600 58.600 59.116 -0.516 RESID 41 (E): CB 30.460 30.460 29.393 1.067 RESID 41 (E): H 8.810 8.810 8.641 0.169 RESID 42 (E): N 119.680 119.680 118.344 1.336 RESID 42 (E): HA 4.570 4.570 4.340 0.230 RESID 42 (E): CA 58.000 58.000 57.978 0.022 RESID 42 (E): CB 31.680 31.680 30.611 1.069 RESID 42 (E): H 8.500 8.500 8.068 0.432 RESID 43 (C): N 115.600 115.600 116.757 -1.157 RESID 43 (C): HA 5.010 5.010 4.456 0.554 RESID 43 (C): CA 58.810 58.810 59.899 -1.089 RESID 43 (C): CB 31.580 31.580 28.433 3.147 RESID 43 (C): H 8.120 8.120 8.083 0.037 RESID 44 (G): N 112.100 112.100 106.978 5.122 RESID 44 (G): CA 46.420 46.420 45.250 1.170 RESID 44 (G): H 7.900 7.900 8.558 -0.658 RESID 45 (K): N 121.210 121.210 121.777 -0.567 RESID 45 (K): HA 4.840 4.840 4.676 0.164 RESID 45 (K): CA 54.360 54.360 52.722 1.638 RESID 45 (K): CB 32.430 32.430 32.938 -0.508 RESID 45 (K): H 8.180 8.180 7.835 0.345 RESID 46 (P): HA 4.477 4.477 4.511 -0.034 RESID 46 (P): CA 62.700 62.700 63.043 -0.343 RESID 46 (P): CB 32.490 32.490 32.048 0.442 RESID 47 (I): N 125.280 125.280 123.127 2.153 RESID 47 (I): HA 3.830 3.830 4.275 -0.445 RESID 47 (I): CA 61.040 61.040 60.707 0.333 RESID 47 (I): CB 37.440 37.440 37.663 -0.223 RESID 47 (I): H 8.540 8.540 8.911 -0.371 RESID 48 (G): N 114.120 114.120 113.742 0.378 RESID 48 (G): CA 45.240 45.240 44.746 0.494 RESID 48 (G): H 8.660 8.660 8.491 0.169 RESID 49 (C): N 117.140 117.140 119.892 -2.752 RESID 49 (C): HA 4.280 4.280 4.350 -0.070 RESID 49 (C): CA 60.880 60.880 58.709 2.171 RESID 49 (C): CB 27.650 27.650 28.096 -0.446 RESID 49 (C): H 9.210 9.210 9.214 -0.004 RESID 50 (D): N 119.300 119.300 119.858 -0.558 RESID 50 (D): HA 4.620 4.620 4.548 0.072 RESID 50 (D): CA 54.160 54.160 54.698 -0.538 RESID 50 (D): CB 40.380 40.380 39.989 0.391 RESID 50 (D): H 8.800 8.800 8.314 0.486 RESID 51 (C): N 118.150 118.150 117.570 0.580 RESID 51 (C): HA 4.620 4.620 4.627 -0.007 RESID 51 (C): CA 58.030 58.030 57.405 0.625 RESID 51 (C): CB 30.090 30.090 31.900 -1.810 RESID 51 (C): H 7.590 7.590 7.429 0.161 RESID 52 (K): N 123.800 123.800 122.073 1.727 RESID 52 (K): HA 4.180 4.180 4.408 -0.228 RESID 52 (K): CA 57.240 57.240 56.182 1.058 RESID 52 (K): CB 33.030 33.030 31.858 1.172 RESID 52 (K): H 8.600 8.600 8.502 0.098 RESID 53 (D): N 124.900 124.900 123.961 0.939 RESID 53 (D): HA 4.230 4.230 4.747 -0.517 RESID 53 (D): CA 53.130 53.130 52.651 0.479 RESID 53 (D): CB 42.230 42.230 40.676 1.554 RESID 53 (D): H 8.250 8.250 8.461 -0.211 RESID 54 (L): N 130.160 130.160 125.574 4.586 RESID 54 (L): HA 4.440 4.440 4.566 -0.126 RESID 54 (L): CA 53.340 53.340 55.303 -1.963 RESID 54 (L): CB 41.170 41.170 42.863 -1.693 RESID 54 (L): H 8.670 8.670 8.928 -0.258 RESID 55 (S): N 113.820 113.820 119.877 -6.057 RESID 55 (S): HA 5.580 5.580 5.175 0.405 RESID 55 (S): CA 55.850 55.850 56.511 -0.661 RESID 55 (S): CB 67.300 67.300 64.689 2.611 RESID 55 (S): H 8.160 8.160 8.486 -0.326 RESID 56 (Y): N 122.610 122.610 126.725 -4.115 RESID 56 (Y): HA 4.620 4.620 4.724 -0.104 RESID 56 (Y): CA 58.810 58.810 58.657 0.152 RESID 56 (Y): CB 41.000 41.000 42.176 -1.176 RESID 56 (Y): H 8.450 8.450 8.957 -0.507 RESID 57 (K): N 126.020 126.020 127.866 -1.846 RESID 57 (K): HA 3.470 3.470 3.976 -0.506 RESID 57 (K): CA 58.100 58.100 57.434 0.665 RESID 57 (K): CB 29.480 29.480 31.895 -2.415 RESID 57 (K): H 8.920 8.920 8.597 0.323 RESID 58 (D): HA 3.830 3.830 4.300 -0.470 RESID 58 (D): CA 54.900 54.900 55.553 -0.653 RESID 58 (D): CB 40.080 40.080 40.651 -0.571 RESID 58 (D): H 8.400 8.400 8.485 -0.085 RESID 59 (R): N 121.190 121.190 116.576 4.614 RESID 59 (R): HA 4.250 4.250 4.404 -0.154 RESID 59 (R): CA 55.580 55.580 54.170 1.409 RESID 59 (R): CB 33.460 33.460 33.764 -0.304 RESID 59 (R): H 7.980 7.980 7.884 0.096 RESID 60 (H): N 118.420 118.420 117.679 0.741 RESID 60 (H): HA 5.270 5.270 5.634 -0.364 RESID 60 (H): CA 55.010 55.010 55.220 -0.210 RESID 60 (H): CB 32.380 32.380 33.303 -0.923 RESID 60 (H): H 8.350 8.350 8.214 0.136 RESID 61 (W): N 119.990 119.990 118.269 1.721 RESID 61 (W): HA 5.930 5.930 4.781 1.149 RESID 61 (W): CA 57.400 57.400 57.118 0.282 RESID 61 (W): CB 35.380 35.380 34.193 1.187 RESID 61 (W): H 9.310 9.310 9.271 0.039 RESID 62 (H): N 117.270 117.270 121.180 -3.910 RESID 62 (H): HA 4.600 4.600 4.887 -0.287 RESID 62 (H): CA 59.210 59.210 57.142 2.068 RESID 62 (H): CB 31.200 31.200 30.311 0.889 RESID 62 (H): H 8.430 8.430 9.146 -0.716 RESID 63 (E): N 124.640 124.640 128.293 -3.653 RESID 63 (E): HA 3.827 3.827 3.925 -0.098 RESID 63 (E): CA 61.020 61.020 60.147 0.874 RESID 63 (E): CB 30.310 30.310 29.620 0.689 RESID 63 (E): H 9.040 9.040 8.279 0.761 RESID 64 (A): N 117.050 117.050 117.858 -0.808 RESID 64 (A): HA 4.230 4.230 4.377 -0.147 RESID 64 (A): CA 54.000 54.000 52.917 1.083 RESID 64 (A): CB 18.880 18.880 18.778 0.102 RESID 64 (A): H 8.680 8.680 8.282 0.398 RESID 65 (C): N 115.380 115.380 117.096 -1.716 RESID 65 (C): HA 4.295 4.295 4.130 0.165 RESID 65 (C): CA 59.850 59.850 60.310 -0.461 RESID 65 (C): CB 32.840 32.840 26.949 5.891 RESID 65 (C): H 7.490 7.490 8.128 -0.638 RESID 66 (F): N 122.020 122.020 123.049 -1.029 RESID 66 (F): HA 3.890 3.890 3.809 0.081 RESID 66 (F): CA 57.010 57.010 58.432 -1.422 RESID 66 (F): CB 38.070 38.070 38.173 -0.103 RESID 66 (F): H 7.110 7.110 7.566 -0.456 RESID 67 (H): N 121.280 121.280 121.843 -0.563 RESID 67 (H): HA 4.720 4.720 5.287 -0.567 RESID 67 (H): CA 52.730 52.730 52.882 -0.152 RESID 67 (H): CB 32.230 32.230 30.863 1.367 RESID 67 (H): H 7.380 7.380 7.569 -0.189 RESID 68 (C): N 121.590 121.590 118.858 2.732 RESID 68 (C): HA 3.960 3.960 4.984 -1.024 RESID 68 (C): CA 59.790 59.790 57.877 1.913 RESID 68 (C): CB 31.200 31.200 29.628 1.572 RESID 68 (C): H 8.530 8.530 8.277 0.253 RESID 69 (S): N 126.530 126.530 120.766 5.764 RESID 69 (S): HA 4.310 4.310 4.121 0.189 RESID 69 (S): CA 61.760 61.760 60.958 0.802 RESID 69 (S): CB 64.040 64.040 63.144 0.896 RESID 69 (S): H 9.460 9.460 8.833 0.627 RESID 70 (Q): N 122.370 122.370 119.178 3.192 RESID 70 (Q): HA 4.510 4.510 4.345 0.165 RESID 70 (Q): CA 57.840 57.840 57.239 0.601 RESID 70 (Q): CB 30.430 30.430 29.519 0.911 RESID 70 (Q): H 8.980 8.980 8.078 0.902 RESID 71 (C): N 118.860 118.860 116.358 2.502 RESID 71 (C): HA 4.720 4.720 4.771 -0.051 RESID 71 (C): CA 59.770 59.770 58.228 1.542 RESID 71 (C): CB 31.910 31.910 27.840 4.070 RESID 71 (C): H 8.220 8.220 7.785 0.435 RESID 72 (R): N 114.380 114.380 118.474 -4.094 RESID 72 (R): HA 3.965 3.965 3.782 0.183 RESID 72 (R): CA 58.030 58.030 57.301 0.729 RESID 72 (R): CB 27.720 27.720 28.659 -0.939 RESID 72 (R): H 7.380 7.380 7.794 -0.414 RESID 73 (N): N 121.480 121.480 115.885 5.595 RESID 73 (N): HA 4.630 4.630 4.612 0.018 RESID 73 (N): CA 54.110 54.110 54.053 0.057 RESID 73 (N): CB 38.870 38.870 39.640 -0.770 RESID 73 (N): H 8.722 8.722 8.097 0.625 RESID 74 (S): N 114.710 114.710 118.085 -3.375 RESID 74 (S): HA 4.060 4.060 4.832 -0.772 RESID 74 (S): CA 59.357 59.357 58.236 1.121 RESID 74 (S): CB 63.300 63.300 63.267 0.033 RESID 74 (S): H 8.690 8.690 8.515 0.175 RESID 75 (L): N 125.757 125.757 127.902 -2.145 RESID 75 (L): HA 4.280 4.280 4.293 -0.013 RESID 75 (L): CA 53.510 53.510 54.720 -1.210 RESID 75 (L): CB 42.200 42.200 41.754 0.446 RESID 75 (L): H 7.970 7.970 8.127 -0.157 RESID 76 (V): N 120.860 120.860 124.240 -3.380 RESID 76 (V): HA 3.570 3.570 3.915 -0.345 RESID 76 (V): CA 65.420 65.420 60.911 4.509 RESID 76 (V): CB 31.540 31.540 34.851 -3.311 RESID 76 (V): H 7.830 7.830 8.015 -0.185 RESID 77 (D): N 122.360 122.360 121.780 0.580 RESID 77 (D): HA 4.230 4.230 4.428 -0.198 RESID 77 (D): CA 56.200 56.200 55.761 0.439 RESID 77 (D): CB 39.380 39.380 40.332 -0.952 RESID 77 (D): H 8.910 8.910 8.425 0.485 RESID 78 (K): N 118.100 118.100 118.832 -0.732 RESID 78 (K): HA 4.870 4.870 4.635 0.235 RESID 78 (K): CA 56.960 56.960 53.440 3.520 RESID 78 (K): CB 34.680 34.680 33.752 0.928 RESID 78 (K): H 7.660 7.660 7.592 0.068 RESID 79 (P): HA 4.460 4.460 4.233 0.227 RESID 79 (P): CA 62.520 62.520 62.897 -0.377 RESID 79 (P): CB 32.160 32.160 31.830 0.330 RESID 80 (F): N 114.050 114.050 116.960 -2.910 RESID 80 (F): HA 4.910 4.910 5.070 -0.160 RESID 80 (F): CA 56.060 56.060 55.018 1.042 RESID 80 (F): CB 42.410 42.410 42.012 0.398 RESID 80 (F): H 7.510 7.510 7.141 0.369 RESID 81 (A): N 123.290 123.290 123.554 -0.264 RESID 81 (A): HA 4.310 4.310 4.352 -0.042 RESID 81 (A): CA 50.450 50.450 50.383 0.067 RESID 81 (A): CB 21.920 21.920 18.917 3.003 RESID 81 (A): H 9.030 9.030 9.011 0.019 RESID 82 (A): N 122.490 122.490 129.122 -6.632 RESID 82 (A): HA 5.110 5.110 4.385 0.725 RESID 82 (A): CA 51.100 51.100 51.743 -0.643 RESID 82 (A): CB 21.130 21.130 18.753 2.377 RESID 82 (A): H 8.240 8.240 8.624 -0.384 RESID 83 (K): N 123.580 123.580 125.949 -2.369 RESID 83 (K): HA 4.490 4.490 4.524 -0.034 RESID 83 (K): CA 55.800 55.800 55.291 0.509 RESID 83 (K): CB 34.720 34.720 34.138 0.582 RESID 83 (K): H 8.400 8.400 8.252 0.148 RESID 84 (E): N 125.470 125.470 120.391 5.079 RESID 84 (E): HA 3.820 3.820 4.125 -0.305 RESID 84 (E): CA 58.620 58.620 58.963 -0.343 RESID 84 (E): CB 27.210 27.210 29.727 -2.518 RESID 84 (E): H 9.320 9.320 8.804 0.516 RESID 85 (D): N 118.550 118.550 114.519 4.031 RESID 85 (D): HA 4.600 4.600 4.797 -0.197 RESID 85 (D): CA 55.400 55.400 53.852 1.548 RESID 85 (D): CB 40.400 40.400 42.120 -1.720 RESID 85 (D): H 8.730 8.730 8.387 0.343 RESID 86 (Q): N 119.050 119.050 117.338 1.712 RESID 86 (Q): HA 4.540 4.540 4.705 -0.165 RESID 86 (Q): CA 55.100 55.100 54.049 1.051 RESID 86 (Q): CB 31.110 31.110 32.065 -0.955 RESID 86 (Q): H 8.170 8.170 7.592 0.578 RESID 87 (L): N 123.110 123.110 121.342 1.768 RESID 87 (L): HA 4.620 4.620 5.224 -0.604 RESID 87 (L): CA 54.520 54.520 54.016 0.504 RESID 87 (L): CB 42.700 42.700 44.590 -1.890 RESID 87 (L): H 8.490 8.490 8.534 -0.044 RESID 88 (L): N 123.690 123.690 120.222 3.468 RESID 88 (L): HA 5.880 5.880 4.959 0.921 RESID 88 (L): CA 53.340 53.340 52.812 0.527 RESID 88 (L): CB 47.190 47.190 47.800 -0.610 RESID 88 (L): H 8.930 8.930 8.340 0.590 RESID 89 (C): N 122.270 122.270 119.113 3.157 RESID 89 (C): HA 4.780 4.780 4.862 -0.082 RESID 89 (C): CA 57.640 57.640 59.156 -1.516 RESID 89 (C): CB 30.940 30.940 27.960 2.980 RESID 89 (C): H 9.430 9.430 9.102 0.328 RESID 90 (T): N 110.620 110.620 115.346 -4.726 RESID 90 (T): HA 3.900 3.900 3.933 -0.033 RESID 90 (T): CA 65.460 65.460 65.623 -0.163 RESID 90 (T): CB 68.670 68.670 68.893 -0.223 RESID 90 (T): H 8.410 8.410 8.785 -0.375 RESID 91 (D): N 123.470 123.470 120.941 2.529 RESID 91 (D): HA 4.490 4.490 4.642 -0.152 RESID 91 (D): CA 57.810 57.810 57.935 -0.126 RESID 91 (D): CB 41.160 41.160 40.669 0.491 RESID 91 (D): H 8.150 8.150 8.088 0.062 RESID 92 (C): N 123.800 123.800 119.753 4.047 RESID 92 (C): HA 3.970 3.970 4.390 -0.420 RESID 92 (C): CA 64.100 64.100 61.161 2.939 RESID 92 (C): CB 30.090 30.090 25.864 4.226 RESID 92 (C): H 8.580 8.580 7.972 0.608 RESID 93 (Y): N 120.730 120.730 121.543 -0.813 RESID 93 (Y): HA 4.140 4.140 4.167 -0.027 RESID 93 (Y): CA 60.380 60.380 61.211 -0.831 RESID 93 (Y): CB 39.300 39.300 38.235 1.065 RESID 93 (Y): H 8.540 8.540 9.162 -0.622 RESID 94 (S): N 115.010 115.010 114.101 0.909 RESID 94 (S): HA 4.220 4.220 4.124 0.096 RESID 94 (S): CA 59.300 59.300 61.471 -2.171 RESID 94 (S): CB 63.660 63.660 62.995 0.665 RESID 94 (S): H 7.750 7.750 7.980 -0.230 RESID 95 (N): N 119.820 119.820 118.701 1.119 RESID 95 (N): HA 4.510 4.510 4.519 -0.009 RESID 95 (N): CA 53.880 53.880 55.586 -1.706 RESID 95 (N): CB 39.300 39.300 38.817 0.483 RESID 95 (N): H 7.780 7.780 7.721 0.059 RESID 96 (E): N 119.820 119.820 117.590 2.230 RESID 96 (E): HA 4.096 4.096 4.278 -0.182 RESID 96 (E): CA 56.910 56.910 57.243 -0.333 RESID 96 (E): CB 30.220 30.220 29.309 0.911 RESID 96 (E): H 7.950 7.950 7.800 0.150 RESID 97 (Y): N 120.370 120.370 121.372 -1.002 RESID 97 (Y): HA 4.620 4.620 3.952 0.668 RESID 97 (Y): CA 57.700 57.700 59.999 -2.299 RESID 97 (Y): CB 38.710 38.710 38.172 0.538 RESID 97 (Y): H 8.070 8.070 8.532 -0.462 N HA C CA CB H RESID 3 (E): 2.443 -0.039 ----- 1.229 0.209 0.210 RESID 4 (R): 1.786 -0.277 ----- 0.535 0.664 -0.203 RESID 5 (F): 0.204 0.051 ----- 0.348 -0.021 -0.408 RESID 6 (D): 3.665 0.284 ----- 0.372 1.159 0.392 RESID 7 (C): -0.348 -0.503 ----- 0.213 4.998 0.157 RESID 8 (H): 0.463 -0.090 ----- -1.287 -0.527 -0.367 RESID 9 (H): 2.040 0.403 ----- 1.713 0.790 1.287 RESID 10 (C): 0.992 0.185 ----- 0.364 4.372 0.680 RESID 11 (N): -0.882 0.040 ----- 1.165 1.720 -1.071 RESID 12 (E): 2.700 -0.301 ----- 1.950 -0.351 0.531 RESID 13 (S): -3.365 -0.324 ----- 0.359 0.190 -0.130 RESID 14 (L): 1.182 -0.051 ----- -1.712 0.665 1.147 RESID 15 (F): -0.288 -0.131 ----- 4.365 0.193 -0.672 RESID 16 (G): 3.776 ----- ----- 0.093 ----- 0.053 RESID 17 (K): -0.626 -0.038 ----- 0.017 1.481 0.804 RESID 18 (K): -1.927 -0.036 ----- -0.672 0.222 -0.274 RESID 19 (Y): 2.253 0.401 ----- -0.948 2.516 -0.273 RESID 20 (I): -0.331 -0.116 ----- -0.104 0.888 1.135 RESID 21 (L): 0.705 0.322 ----- 0.089 2.887 0.025 RESID 22 (R): -1.507 -0.077 ----- 1.546 -0.142 0.164 RESID 23 (E): 3.617 -0.111 ----- 0.318 -0.648 0.596 RESID 24 (E): -3.016 -0.155 ----- 1.080 0.032 -0.006 RESID 25 (S): 4.587 0.116 ----- 1.079 -0.372 0.164 RESID 26 (P): ----- 0.139 ----- -1.276 0.974 ----- RESID 27 (Y): -5.577 0.930 ----- 1.941 0.289 0.289 RESID 28 (C): 3.323 0.173 ----- -0.295 1.413 1.547 RESID 29 (V): -5.087 -0.021 ----- 0.001 0.578 -0.596 RESID 30 (V): 1.014 0.378 ----- -0.779 0.628 -0.408 RESID 31 (C): 6.571 -0.053 ----- 1.504 3.944 1.458 RESID 32 (F): -0.277 0.092 ----- 0.823 0.890 1.222 RESID 33 (E): -0.189 -0.290 ----- -0.251 0.298 0.431 RESID 34 (T): -1.222 -0.240 ----- 0.360 0.604 -0.437 RESID 35 (L): -0.818 -0.275 ----- -0.379 0.111 -0.114 RESID 36 (F): -0.097 0.174 ----- 0.477 2.320 1.065 RESID 37 (A): -1.063 0.003 ----- 0.653 -0.052 -0.718 RESID 38 (N): 0.393 -0.199 ----- 0.343 -1.229 0.480 RESID 39 (T): 0.582 -0.327 ----- -0.798 0.350 0.321 RESID 40 (C): -1.252 -0.183 ----- 1.414 4.970 -0.501 RESID 41 (E): 3.035 -0.136 ----- -0.516 1.067 0.169 RESID 42 (E): 1.336 0.230 ----- 0.022 1.069 0.432 RESID 43 (C): -1.157 0.554 ----- -1.089 3.147 0.037 RESID 44 (G): 5.122 ----- ----- 1.170 ----- -0.658 RESID 45 (K): -0.567 0.164 ----- 1.638 -0.508 0.345 RESID 46 (P): ----- -0.034 ----- -0.343 0.442 ----- RESID 47 (I): 2.153 -0.445 ----- 0.333 -0.223 -0.371 RESID 48 (G): 0.378 ----- ----- 0.494 ----- 0.169 RESID 49 (C): -2.752 -0.070 ----- 2.171 -0.446 -0.004 RESID 50 (D): -0.558 0.072 ----- -0.538 0.391 0.486 RESID 51 (C): 0.580 -0.007 ----- 0.625 -1.810 0.161 RESID 52 (K): 1.727 -0.228 ----- 1.058 1.172 0.098 RESID 53 (D): 0.939 -0.517 ----- 0.479 1.554 -0.211 RESID 54 (L): 4.586 -0.126 ----- -1.963 -1.693 -0.258 RESID 55 (S): -6.057 0.405 ----- -0.661 2.611 -0.326 RESID 56 (Y): -4.115 -0.104 ----- 0.152 -1.176 -0.507 RESID 57 (K): -1.846 -0.506 ----- 0.665 -2.415 0.323 RESID 58 (D): ----- -0.470 ----- -0.653 -0.571 -0.085 RESID 59 (R): 4.614 -0.154 ----- 1.409 -0.304 0.096 RESID 60 (H): 0.741 -0.364 ----- -0.210 -0.923 0.136 RESID 61 (W): 1.721 1.149 ----- 0.282 1.187 0.039 RESID 62 (H): -3.910 -0.287 ----- 2.068 0.889 -0.716 RESID 63 (E): -3.653 -0.098 ----- 0.874 0.689 0.761 RESID 64 (A): -0.808 -0.147 ----- 1.083 0.102 0.398 RESID 65 (C): -1.716 0.165 ----- -0.461 5.891 -0.638 RESID 66 (F): -1.029 0.081 ----- -1.422 -0.103 -0.456 RESID 67 (H): -0.563 -0.567 ----- -0.152 1.367 -0.189 RESID 68 (C): 2.732 -1.024 ----- 1.913 1.572 0.253 RESID 69 (S): 5.764 0.189 ----- 0.802 0.896 0.627 RESID 70 (Q): 3.192 0.165 ----- 0.601 0.911 0.902 RESID 71 (C): 2.502 -0.051 ----- 1.542 4.070 0.435 RESID 72 (R): -4.094 0.183 ----- 0.729 -0.939 -0.414 RESID 73 (N): 5.595 0.018 ----- 0.057 -0.770 0.625 RESID 74 (S): -3.375 -0.772 ----- 1.121 0.033 0.175 RESID 75 (L): -2.145 -0.013 ----- -1.210 0.446 -0.157 RESID 76 (V): -3.380 -0.345 ----- 4.509 -3.311 -0.185 RESID 77 (D): 0.580 -0.198 ----- 0.439 -0.952 0.485 RESID 78 (K): -0.732 0.235 ----- 3.520 0.928 0.068 RESID 79 (P): ----- 0.227 ----- -0.377 0.330 ----- RESID 80 (F): -2.910 -0.160 ----- 1.042 0.398 0.369 RESID 81 (A): -0.264 -0.042 ----- 0.067 3.003 0.019 RESID 82 (A): -6.632 0.725 ----- -0.643 2.377 -0.384 RESID 83 (K): -2.369 -0.034 ----- 0.509 0.582 0.148 RESID 84 (E): 5.079 -0.305 ----- -0.343 -2.518 0.516 RESID 85 (D): 4.031 -0.197 ----- 1.548 -1.720 0.343 RESID 86 (Q): 1.712 -0.165 ----- 1.051 -0.955 0.578 RESID 87 (L): 1.768 -0.604 ----- 0.504 -1.890 -0.044 RESID 88 (L): 3.468 0.921 ----- 0.527 -0.610 0.590 RESID 89 (C): 3.157 -0.082 ----- -1.516 2.980 0.328 RESID 90 (T): -4.726 -0.033 ----- -0.163 -0.223 -0.375 RESID 91 (D): 2.529 -0.152 ----- -0.126 0.491 0.062 RESID 92 (C): 4.047 -0.420 ----- 2.939 4.226 0.608 RESID 93 (Y): -0.813 -0.027 ----- -0.831 1.065 -0.622 RESID 94 (S): 0.909 0.096 ----- -2.171 0.665 -0.230 RESID 95 (N): 1.119 -0.009 ----- -1.706 0.483 0.059 RESID 96 (E): 2.230 -0.182 ----- -0.333 0.911 0.150 RESID 97 (Y): -1.002 0.668 ----- -2.299 0.538 -0.462 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 92 Average Difference: -0.311 +/- 2.850 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 99 Average Difference: 0.020 +/- 0.338 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: 1.278 ppm Count: 96 Average Difference: -0.343 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.775 ppm Count: 93 Average Difference: -0.665 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 93 Average Difference: -0.125 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 117.551 -3.981 RESID 2 (T): HA 4.240 4.240 4.396 -0.156 RESID 2 (T): CA 62.130 62.130 63.150 -1.020 RESID 2 (T): CB 69.250 69.250 69.162 0.088 RESID 2 (T): H 8.090 8.090 8.233 -0.143 RESID 3 (E): N 122.880 122.880 119.837 3.043 RESID 3 (E): HA 4.280 4.280 4.564 -0.284 RESID 3 (E): CA 56.860 56.860 55.164 1.696 RESID 3 (E): CB 30.570 30.570 30.757 -0.187 RESID 3 (E): H 8.280 8.280 7.908 0.372 RESID 4 (R): N 121.330 121.330 119.996 1.334 RESID 4 (R): HA 4.300 4.300 4.645 -0.345 RESID 4 (R): CA 55.870 55.870 55.294 0.576 RESID 4 (R): CB 31.640 31.640 31.042 0.598 RESID 4 (R): H 8.280 8.280 8.557 -0.277 RESID 5 (F): N 125.490 125.490 124.604 0.886 RESID 5 (F): HA 4.610 4.610 4.549 0.061 RESID 5 (F): CA 56.380 56.380 56.460 -0.080 RESID 5 (F): CB 39.560 39.560 39.603 -0.043 RESID 5 (F): H 8.290 8.290 8.724 -0.434 RESID 6 (D): N 123.260 123.260 121.700 1.560 RESID 6 (D): HA 5.045 5.045 4.795 0.251 RESID 6 (D): CA 52.180 52.180 53.093 -0.913 RESID 6 (D): CB 44.210 44.210 44.802 -0.592 RESID 6 (D): H 7.940 7.940 7.630 0.310 RESID 7 (C): N 121.440 121.440 122.924 -1.484 RESID 7 (C): HA 3.960 3.960 4.432 -0.472 RESID 7 (C): CA 59.820 59.820 59.550 0.270 RESID 7 (C): CB 30.950 30.950 26.158 4.792 RESID 7 (C): H 8.700 8.700 8.593 0.107 RESID 8 (H): N 129.390 129.390 129.975 -0.585 RESID 8 (H): HA 4.200 4.200 4.280 -0.080 RESID 8 (H): CA 58.240 58.240 59.401 -1.161 RESID 8 (H): CB 29.480 29.480 29.980 -0.500 RESID 8 (H): H 9.160 9.160 9.604 -0.444 RESID 9 (H): N 118.740 118.740 116.812 1.928 RESID 9 (H): HA 4.880 4.880 4.397 0.483 RESID 9 (H): CA 58.680 58.680 57.041 1.639 RESID 9 (H): CB 31.040 31.040 30.266 0.774 RESID 9 (H): H 9.270 9.270 8.047 1.223 RESID 10 (C): N 118.600 118.600 116.996 1.604 RESID 10 (C): HA 4.600 4.600 4.438 0.162 RESID 10 (C): CA 59.600 59.600 58.974 0.626 RESID 10 (C): CB 32.330 32.330 27.894 4.436 RESID 10 (C): H 8.550 8.550 7.790 0.760 RESID 11 (N): N 116.220 116.220 118.222 -2.002 RESID 11 (N): HA 4.410 4.410 4.435 -0.025 RESID 11 (N): CA 55.640 55.640 54.449 1.191 RESID 11 (N): CB 38.200 38.200 37.288 0.912 RESID 11 (N): H 7.690 7.690 8.673 -0.983 RESID 12 (E): N 120.330 120.330 117.268 3.062 RESID 12 (E): HA 4.220 4.220 4.525 -0.305 RESID 12 (E): CA 56.700 56.700 55.263 1.437 RESID 12 (E): CB 30.910 30.910 30.665 0.246 RESID 12 (E): H 8.210 8.210 7.798 0.412 RESID 13 (S): N 116.190 116.190 120.608 -4.418 RESID 13 (S): HA 4.060 4.060 4.512 -0.452 RESID 13 (S): CA 59.350 59.350 59.530 -0.180 RESID 13 (S): CB 63.820 63.820 63.569 0.251 RESID 13 (S): H 8.520 8.520 8.630 -0.110 RESID 14 (L): N 126.060 126.060 124.720 1.340 RESID 14 (L): HA 4.310 4.310 4.325 -0.015 RESID 14 (L): CA 54.100 54.100 55.590 -1.490 RESID 14 (L): CB 42.200 42.200 41.773 0.427 RESID 14 (L): H 8.910 8.910 7.770 1.140 RESID 15 (F): N 120.660 120.660 121.001 -0.341 RESID 15 (F): HA 4.480 4.480 4.610 -0.130 RESID 15 (F): CA 60.400 60.400 56.422 3.978 RESID 15 (F): CB 38.130 38.130 37.897 0.233 RESID 15 (F): H 7.820 7.820 8.509 -0.689 RESID 16 (G): N 114.730 114.730 110.949 3.781 RESID 16 (G): CA 45.900 45.900 45.811 0.089 RESID 16 (G): H 8.860 8.860 8.818 0.042 RESID 17 (K): N 119.580 119.580 119.786 -0.206 RESID 17 (K): HA 4.480 4.480 4.463 0.017 RESID 17 (K): CA 54.460 54.460 54.529 -0.069 RESID 17 (K): CB 35.800 35.800 33.961 1.839 RESID 17 (K): H 8.030 8.030 7.241 0.789 RESID 18 (K): N 120.330 120.330 121.531 -1.201 RESID 18 (K): HA 4.280 4.280 4.349 -0.069 RESID 18 (K): CA 56.800 56.800 57.353 -0.554 RESID 18 (K): CB 33.010 33.010 33.014 -0.004 RESID 18 (K): H 8.190 8.190 8.569 -0.379 RESID 19 (Y): N 117.500 117.500 114.082 3.418 RESID 19 (Y): HA 5.240 5.240 4.796 0.444 RESID 19 (Y): CA 55.340 55.340 56.367 -1.027 RESID 19 (Y): CB 42.850 42.850 40.236 2.614 RESID 19 (Y): H 7.610 7.610 7.910 -0.300 RESID 20 (I): N 121.430 121.430 121.786 -0.356 RESID 20 (I): HA 4.137 4.137 4.255 -0.118 RESID 20 (I): CA 60.010 60.010 60.125 -0.115 RESID 20 (I): CB 41.570 41.570 40.663 0.907 RESID 20 (I): H 9.350 9.350 8.201 1.149 RESID 21 (L): N 126.720 126.720 126.074 0.646 RESID 21 (L): HA 5.090 5.090 4.775 0.315 RESID 21 (L): CA 54.020 54.020 53.925 0.095 RESID 21 (L): CB 43.720 43.720 40.855 2.865 RESID 21 (L): H 8.530 8.530 8.512 0.018 RESID 22 (R): N 123.930 123.930 125.522 -1.592 RESID 22 (R): HA 4.440 4.440 4.532 -0.092 RESID 22 (R): CA 55.600 55.600 54.087 1.513 RESID 22 (R): CB 32.280 32.280 32.470 -0.190 RESID 22 (R): H 9.080 9.080 8.909 0.171 RESID 23 (E): N 128.500 128.500 124.846 3.654 RESID 23 (E): HA 3.840 3.840 3.977 -0.137 RESID 23 (E): CA 58.030 58.030 57.757 0.273 RESID 23 (E): CB 27.200 27.200 27.891 -0.691 RESID 23 (E): H 9.610 9.610 9.022 0.588 RESID 24 (E): N 110.300 110.300 113.573 -3.273 RESID 24 (E): HA 3.780 3.780 3.951 -0.171 RESID 24 (E): CA 58.320 58.320 57.222 1.098 RESID 24 (E): CB 28.220 28.220 28.200 0.020 RESID 24 (E): H 8.660 8.660 8.711 -0.051 RESID 25 (S): N 117.700 117.700 113.226 4.474 RESID 25 (S): HA 4.890 4.890 4.786 0.104 RESID 25 (S): CA 56.540 56.540 55.448 1.092 RESID 25 (S): CB 64.720 64.720 65.195 -0.475 RESID 25 (S): H 7.900 7.900 7.711 0.189 RESID 26 (P): HA 4.995 4.995 4.845 0.150 RESID 26 (P): CA 61.750 61.750 62.989 -1.239 RESID 26 (P): CB 32.660 32.660 31.793 0.867 RESID 27 (Y): N 118.100 118.100 123.506 -5.406 RESID 27 (Y): HA 5.910 5.910 4.978 0.932 RESID 27 (Y): CA 56.830 56.830 54.819 2.011 RESID 27 (Y): CB 42.810 42.810 42.516 0.294 RESID 27 (Y): H 9.040 9.040 8.741 0.299 RESID 28 (C): N 122.230 122.230 119.637 2.593 RESID 28 (C): HA 4.850 4.850 4.674 0.176 RESID 28 (C): CA 58.110 58.110 58.412 -0.302 RESID 28 (C): CB 30.530 30.530 29.194 1.336 RESID 28 (C): H 9.850 9.850 8.388 1.462 RESID 29 (V): N 118.200 118.200 122.396 -4.196 RESID 29 (V): HA 3.650 3.650 3.713 -0.063 RESID 29 (V): CA 67.400 67.400 66.884 0.516 RESID 29 (V): CB 31.860 31.860 30.729 1.131 RESID 29 (V): H 8.430 8.430 9.102 -0.672 RESID 30 (V): N 119.570 119.570 119.097 0.473 RESID 30 (V): HA 3.860 3.860 3.543 0.317 RESID 30 (V): CA 66.450 66.450 66.414 0.036 RESID 30 (V): CB 31.540 31.540 30.402 1.138 RESID 30 (V): H 7.700 7.700 8.307 -0.607 RESID 31 (C): N 125.890 125.890 119.614 6.276 RESID 31 (C): HA 3.830 3.830 3.894 -0.064 RESID 31 (C): CA 65.850 65.850 64.312 1.538 RESID 31 (C): CB 29.510 29.510 25.537 3.973 RESID 31 (C): H 9.050 9.050 7.632 1.418 RESID 32 (F): N 119.000 119.000 119.337 -0.337 RESID 32 (F): HA 3.780 3.780 3.676 0.104 RESID 32 (F): CA 62.610 62.610 61.750 0.860 RESID 32 (F): CB 39.920 39.920 39.036 0.883 RESID 32 (F): H 9.080 9.080 7.897 1.183 RESID 33 (E): N 117.470 117.470 118.021 -0.551 RESID 33 (E): HA 3.760 3.760 4.076 -0.316 RESID 33 (E): CA 59.210 59.210 59.410 -0.200 RESID 33 (E): CB 29.480 29.480 29.200 0.280 RESID 33 (E): H 8.510 8.510 8.224 0.286 RESID 34 (T): N 114.140 114.140 115.351 -1.211 RESID 34 (T): HA 3.730 3.730 3.973 -0.243 RESID 34 (T): CA 65.890 65.890 65.419 0.471 RESID 34 (T): CB 69.210 69.210 68.609 0.601 RESID 34 (T): H 7.880 7.880 8.305 -0.425 RESID 35 (L): N 117.980 117.980 118.884 -0.904 RESID 35 (L): HA 3.650 3.650 3.924 -0.274 RESID 35 (L): CA 56.860 56.860 57.213 -0.353 RESID 35 (L): CB 41.870 41.870 41.743 0.127 RESID 35 (L): H 7.660 7.660 7.767 -0.107 RESID 36 (F): N 113.900 113.900 113.041 0.859 RESID 36 (F): HA 4.597 4.597 4.511 0.086 RESID 36 (F): CA 56.860 56.860 56.160 0.700 RESID 36 (F): CB 40.570 40.570 38.434 2.136 RESID 36 (F): H 7.730 7.730 6.679 1.051 RESID 37 (A): N 121.920 121.920 123.119 -1.199 RESID 37 (A): HA 4.070 4.070 4.075 -0.005 RESID 37 (A): CA 52.900 52.900 52.253 0.647 RESID 37 (A): CB 19.770 19.770 19.557 0.213 RESID 37 (A): H 7.090 7.090 7.899 -0.809 RESID 38 (N): N 119.230 119.230 120.355 -1.125 RESID 38 (N): HA 4.450 4.450 4.663 -0.213 RESID 38 (N): CA 52.850 52.850 52.423 0.427 RESID 38 (N): CB 38.950 38.950 40.472 -1.522 RESID 38 (N): H 8.790 8.790 8.323 0.467 RESID 39 (T): N 116.330 116.330 115.559 0.771 RESID 39 (T): HA 3.990 3.990 4.421 -0.431 RESID 39 (T): CA 62.130 62.130 62.487 -0.357 RESID 39 (T): CB 69.920 69.920 69.870 0.050 RESID 39 (T): H 8.540 8.540 8.232 0.308 RESID 40 (C): N 126.950 126.950 127.766 -0.816 RESID 40 (C): HA 4.300 4.300 4.510 -0.210 RESID 40 (C): CA 58.350 58.350 56.966 1.384 RESID 40 (C): CB 31.600 31.600 26.676 4.924 RESID 40 (C): H 7.940 7.940 8.549 -0.609 RESID 41 (E): N 130.560 130.560 127.571 2.989 RESID 41 (E): HA 3.690 3.690 3.839 -0.149 RESID 41 (E): CA 58.600 58.600 59.127 -0.527 RESID 41 (E): CB 30.460 30.460 29.404 1.056 RESID 41 (E): H 8.810 8.810 8.692 0.118 RESID 42 (E): N 119.680 119.680 118.102 1.578 RESID 42 (E): HA 4.570 4.570 4.354 0.216 RESID 42 (E): CA 58.000 58.000 58.093 -0.093 RESID 42 (E): CB 31.680 31.680 30.623 1.057 RESID 42 (E): H 8.500 8.500 8.125 0.375 RESID 43 (C): N 115.600 115.600 116.305 -0.705 RESID 43 (C): HA 5.010 5.010 4.672 0.338 RESID 43 (C): CA 58.810 58.810 59.615 -0.805 RESID 43 (C): CB 31.580 31.580 29.174 2.406 RESID 43 (C): H 8.120 8.120 8.072 0.048 RESID 44 (G): N 112.100 112.100 107.286 4.814 RESID 44 (G): CA 46.420 46.420 45.266 1.154 RESID 44 (G): H 7.900 7.900 8.568 -0.668 RESID 45 (K): N 121.210 121.210 121.597 -0.387 RESID 45 (K): HA 4.840 4.840 4.794 0.046 RESID 45 (K): CA 54.360 54.360 52.791 1.569 RESID 45 (K): CB 32.430 32.430 33.116 -0.686 RESID 45 (K): H 8.180 8.180 8.035 0.145 RESID 46 (P): HA 4.477 4.477 4.513 -0.036 RESID 46 (P): CA 62.700 62.700 63.033 -0.333 RESID 46 (P): CB 32.490 32.490 32.050 0.440 RESID 47 (I): N 125.280 125.280 123.204 2.076 RESID 47 (I): HA 3.830 3.830 4.248 -0.418 RESID 47 (I): CA 61.040 61.040 60.833 0.207 RESID 47 (I): CB 37.440 37.440 37.528 -0.088 RESID 47 (I): H 8.540 8.540 8.885 -0.345 RESID 48 (G): N 114.120 114.120 113.719 0.401 RESID 48 (G): CA 45.240 45.240 44.593 0.647 RESID 48 (G): H 8.660 8.660 8.409 0.251 RESID 49 (C): N 117.140 117.140 121.079 -3.939 RESID 49 (C): HA 4.280 4.280 4.274 0.006 RESID 49 (C): CA 60.880 60.880 60.718 0.162 RESID 49 (C): CB 27.650 27.650 27.991 -0.341 RESID 49 (C): H 9.210 9.210 9.596 -0.386 RESID 50 (D): N 119.300 119.300 119.429 -0.129 RESID 50 (D): HA 4.620 4.620 4.579 0.041 RESID 50 (D): CA 54.160 54.160 54.995 -0.835 RESID 50 (D): CB 40.380 40.380 39.886 0.493 RESID 50 (D): H 8.800 8.800 8.289 0.511 RESID 51 (C): N 118.150 118.150 117.565 0.585 RESID 51 (C): HA 4.620 4.620 4.682 -0.062 RESID 51 (C): CA 58.030 58.030 57.129 0.901 RESID 51 (C): CB 30.090 30.090 31.845 -1.755 RESID 51 (C): H 7.590 7.590 7.491 0.099 RESID 52 (K): N 123.800 123.800 122.694 1.106 RESID 52 (K): HA 4.180 4.180 4.423 -0.243 RESID 52 (K): CA 57.240 57.240 55.376 1.864 RESID 52 (K): CB 33.030 33.030 30.767 2.263 RESID 52 (K): H 8.600 8.600 8.470 0.130 RESID 53 (D): N 124.900 124.900 123.519 1.381 RESID 53 (D): HA 4.230 4.230 4.665 -0.435 RESID 53 (D): CA 53.130 53.130 53.578 -0.448 RESID 53 (D): CB 42.230 42.230 40.978 1.252 RESID 53 (D): H 8.250 8.250 8.442 -0.192 RESID 54 (L): N 130.160 130.160 126.337 3.823 RESID 54 (L): HA 4.440 4.440 4.642 -0.202 RESID 54 (L): CA 53.340 53.340 55.045 -1.705 RESID 54 (L): CB 41.170 41.170 43.201 -2.031 RESID 54 (L): H 8.670 8.670 8.934 -0.264 RESID 55 (S): N 113.820 113.820 121.282 -7.462 RESID 55 (S): HA 5.580 5.580 5.017 0.563 RESID 55 (S): CA 55.850 55.850 56.805 -0.955 RESID 55 (S): CB 67.300 67.300 64.409 2.891 RESID 55 (S): H 8.160 8.160 8.596 -0.436 RESID 56 (Y): N 122.610 122.610 128.107 -5.497 RESID 56 (Y): HA 4.620 4.620 4.669 -0.049 RESID 56 (Y): CA 58.810 58.810 58.537 0.273 RESID 56 (Y): CB 41.000 41.000 41.930 -0.930 RESID 56 (Y): H 8.450 8.450 8.938 -0.488 RESID 57 (K): N 126.020 126.020 129.249 -3.229 RESID 57 (K): HA 3.470 3.470 3.932 -0.462 RESID 57 (K): CA 58.100 58.100 57.171 0.929 RESID 57 (K): CB 29.480 29.480 31.653 -2.173 RESID 57 (K): H 8.920 8.920 8.862 0.058 RESID 58 (D): HA 3.830 3.830 4.274 -0.444 RESID 58 (D): CA 54.900 54.900 55.873 -0.973 RESID 58 (D): CB 40.080 40.080 40.696 -0.616 RESID 58 (D): H 8.400 8.400 8.569 -0.169 RESID 59 (R): N 121.190 121.190 115.869 5.321 RESID 59 (R): HA 4.250 4.250 4.539 -0.289 RESID 59 (R): CA 55.580 55.580 53.994 1.586 RESID 59 (R): CB 33.460 33.460 33.527 -0.067 RESID 59 (R): H 7.980 7.980 7.364 0.616 RESID 60 (H): N 118.420 118.420 117.732 0.688 RESID 60 (H): HA 5.270 5.270 5.681 -0.411 RESID 60 (H): CA 55.010 55.010 55.257 -0.247 RESID 60 (H): CB 32.380 32.380 33.417 -1.038 RESID 60 (H): H 8.350 8.350 8.115 0.235 RESID 61 (W): N 119.990 119.990 118.105 1.885 RESID 61 (W): HA 5.930 5.930 4.806 1.124 RESID 61 (W): CA 57.400 57.400 57.133 0.267 RESID 61 (W): CB 35.380 35.380 34.321 1.059 RESID 61 (W): H 9.310 9.310 9.301 0.009 RESID 62 (H): N 117.270 117.270 120.307 -3.037 RESID 62 (H): HA 4.600 4.600 4.756 -0.156 RESID 62 (H): CA 59.210 59.210 57.259 1.951 RESID 62 (H): CB 31.200 31.200 30.575 0.625 RESID 62 (H): H 8.430 8.430 9.183 -0.753 RESID 63 (E): N 124.640 124.640 127.944 -3.304 RESID 63 (E): HA 3.827 3.827 3.990 -0.163 RESID 63 (E): CA 61.020 61.020 59.481 1.539 RESID 63 (E): CB 30.310 30.310 29.528 0.782 RESID 63 (E): H 9.040 9.040 8.212 0.828 RESID 64 (A): N 117.050 117.050 117.861 -0.811 RESID 64 (A): HA 4.230 4.230 4.310 -0.080 RESID 64 (A): CA 54.000 54.000 52.926 1.074 RESID 64 (A): CB 18.880 18.880 18.886 -0.006 RESID 64 (A): H 8.680 8.680 8.202 0.478 RESID 65 (C): N 115.380 115.380 117.303 -1.923 RESID 65 (C): HA 4.295 4.295 4.012 0.283 RESID 65 (C): CA 59.850 59.850 60.146 -0.296 RESID 65 (C): CB 32.840 32.840 27.258 5.582 RESID 65 (C): H 7.490 7.490 8.030 -0.540 RESID 66 (F): N 122.020 122.020 123.177 -1.157 RESID 66 (F): HA 3.890 3.890 4.010 -0.120 RESID 66 (F): CA 57.010 57.010 58.616 -1.606 RESID 66 (F): CB 38.070 38.070 38.210 -0.140 RESID 66 (F): H 7.110 7.110 7.698 -0.588 RESID 67 (H): N 121.280 121.280 122.058 -0.778 RESID 67 (H): HA 4.720 4.720 5.308 -0.588 RESID 67 (H): CA 52.730 52.730 52.776 -0.046 RESID 67 (H): CB 32.230 32.230 30.846 1.384 RESID 67 (H): H 7.380 7.380 8.106 -0.726 RESID 68 (C): N 121.590 121.590 118.766 2.824 RESID 68 (C): HA 3.960 3.960 4.889 -0.929 RESID 68 (C): CA 59.790 59.790 57.914 1.876 RESID 68 (C): CB 31.200 31.200 29.315 1.885 RESID 68 (C): H 8.530 8.530 8.281 0.249 RESID 69 (S): N 126.530 126.530 120.167 6.363 RESID 69 (S): HA 4.310 4.310 4.068 0.242 RESID 69 (S): CA 61.760 61.760 60.794 0.966 RESID 69 (S): CB 64.040 64.040 63.290 0.750 RESID 69 (S): H 9.460 9.460 8.779 0.681 RESID 70 (Q): N 122.370 122.370 117.717 4.653 RESID 70 (Q): HA 4.510 4.510 4.420 0.090 RESID 70 (Q): CA 57.840 57.840 57.213 0.627 RESID 70 (Q): CB 30.430 30.430 29.516 0.914 RESID 70 (Q): H 8.980 8.980 7.803 1.177 RESID 71 (C): N 118.860 118.860 116.585 2.275 RESID 71 (C): HA 4.720 4.720 4.753 -0.033 RESID 71 (C): CA 59.770 59.770 58.476 1.294 RESID 71 (C): CB 31.910 31.910 27.873 4.037 RESID 71 (C): H 8.220 8.220 7.755 0.465 RESID 72 (R): N 114.380 114.380 115.569 -1.189 RESID 72 (R): HA 3.965 3.965 3.903 0.062 RESID 72 (R): CA 58.030 58.030 57.230 0.800 RESID 72 (R): CB 27.720 27.720 27.089 0.631 RESID 72 (R): H 7.380 7.380 7.825 -0.445 RESID 73 (N): N 121.480 121.480 117.123 4.357 RESID 73 (N): HA 4.630 4.630 4.713 -0.083 RESID 73 (N): CA 54.110 54.110 53.170 0.939 RESID 73 (N): CB 38.870 38.870 39.817 -0.947 RESID 73 (N): H 8.722 8.722 8.009 0.713 RESID 74 (S): N 114.710 114.710 118.045 -3.335 RESID 74 (S): HA 4.060 4.060 4.864 -0.804 RESID 74 (S): CA 59.357 59.357 58.085 1.272 RESID 74 (S): CB 63.300 63.300 63.178 0.122 RESID 74 (S): H 8.690 8.690 8.510 0.180 RESID 75 (L): N 125.757 125.757 127.905 -2.148 RESID 75 (L): HA 4.280 4.280 4.340 -0.060 RESID 75 (L): CA 53.510 53.510 54.658 -1.148 RESID 75 (L): CB 42.200 42.200 42.210 -0.010 RESID 75 (L): H 7.970 7.970 8.080 -0.110 RESID 76 (V): N 120.860 120.860 123.898 -3.038 RESID 76 (V): HA 3.570 3.570 3.895 -0.325 RESID 76 (V): CA 65.420 65.420 60.818 4.602 RESID 76 (V): CB 31.540 31.540 35.532 -3.992 RESID 76 (V): H 7.830 7.830 8.029 -0.199 RESID 77 (D): N 122.360 122.360 123.218 -0.858 RESID 77 (D): HA 4.230 4.230 4.483 -0.253 RESID 77 (D): CA 56.200 56.200 55.782 0.417 RESID 77 (D): CB 39.380 39.380 40.855 -1.475 RESID 77 (D): H 8.910 8.910 8.406 0.504 RESID 78 (K): N 118.100 118.100 118.410 -0.310 RESID 78 (K): HA 4.870 4.870 4.637 0.233 RESID 78 (K): CA 56.960 56.960 53.700 3.260 RESID 78 (K): CB 34.680 34.680 33.740 0.940 RESID 78 (K): H 7.660 7.660 7.625 0.035 RESID 79 (P): HA 4.460 4.460 4.238 0.222 RESID 79 (P): CA 62.520 62.520 62.954 -0.434 RESID 79 (P): CB 32.160 32.160 31.855 0.305 RESID 80 (F): N 114.050 114.050 117.189 -3.139 RESID 80 (F): HA 4.910 4.910 5.117 -0.207 RESID 80 (F): CA 56.060 56.060 55.085 0.975 RESID 80 (F): CB 42.410 42.410 42.037 0.373 RESID 80 (F): H 7.510 7.510 7.214 0.296 RESID 81 (A): N 123.290 123.290 123.933 -0.643 RESID 81 (A): HA 4.310 4.310 4.383 -0.073 RESID 81 (A): CA 50.450 50.450 50.394 0.056 RESID 81 (A): CB 21.920 21.920 19.046 2.874 RESID 81 (A): H 9.030 9.030 9.045 -0.015 RESID 82 (A): N 122.490 122.490 128.695 -6.205 RESID 82 (A): HA 5.110 5.110 4.388 0.722 RESID 82 (A): CA 51.100 51.100 51.928 -0.828 RESID 82 (A): CB 21.130 21.130 18.834 2.296 RESID 82 (A): H 8.240 8.240 8.611 -0.371 RESID 83 (K): N 123.580 123.580 125.917 -2.337 RESID 83 (K): HA 4.490 4.490 4.452 0.038 RESID 83 (K): CA 55.800 55.800 55.594 0.205 RESID 83 (K): CB 34.720 34.720 34.096 0.624 RESID 83 (K): H 8.400 8.400 8.368 0.032 RESID 84 (E): N 125.470 125.470 120.280 5.190 RESID 84 (E): HA 3.820 3.820 4.117 -0.297 RESID 84 (E): CA 58.620 58.620 59.247 -0.627 RESID 84 (E): CB 27.210 27.210 29.590 -2.380 RESID 84 (E): H 9.320 9.320 8.748 0.572 RESID 85 (D): N 118.550 118.550 114.268 4.282 RESID 85 (D): HA 4.600 4.600 4.765 -0.165 RESID 85 (D): CA 55.400 55.400 53.755 1.645 RESID 85 (D): CB 40.400 40.400 42.143 -1.743 RESID 85 (D): H 8.730 8.730 8.343 0.387 RESID 86 (Q): N 119.050 119.050 117.201 1.849 RESID 86 (Q): HA 4.540 4.540 4.676 -0.136 RESID 86 (Q): CA 55.100 55.100 53.983 1.117 RESID 86 (Q): CB 31.110 31.110 31.971 -0.861 RESID 86 (Q): H 8.170 8.170 7.585 0.585 RESID 87 (L): N 123.110 123.110 121.243 1.867 RESID 87 (L): HA 4.620 4.620 5.178 -0.558 RESID 87 (L): CA 54.520 54.520 53.995 0.525 RESID 87 (L): CB 42.700 42.700 44.611 -1.911 RESID 87 (L): H 8.490 8.490 8.477 0.013 RESID 88 (L): N 123.690 123.690 120.052 3.638 RESID 88 (L): HA 5.880 5.880 4.934 0.946 RESID 88 (L): CA 53.340 53.340 52.838 0.502 RESID 88 (L): CB 47.190 47.190 47.810 -0.620 RESID 88 (L): H 8.930 8.930 8.369 0.561 RESID 89 (C): N 122.270 122.270 119.205 3.065 RESID 89 (C): HA 4.780 4.780 4.774 0.006 RESID 89 (C): CA 57.640 57.640 58.951 -1.311 RESID 89 (C): CB 30.940 30.940 27.798 3.142 RESID 89 (C): H 9.430 9.430 9.013 0.417 RESID 90 (T): N 110.620 110.620 117.711 -7.091 RESID 90 (T): HA 3.900 3.900 3.970 -0.070 RESID 90 (T): CA 65.460 65.460 66.108 -0.648 RESID 90 (T): CB 68.670 68.670 68.728 -0.058 RESID 90 (T): H 8.410 8.410 9.044 -0.634 RESID 91 (D): N 123.470 123.470 120.725 2.745 RESID 91 (D): HA 4.490 4.490 4.623 -0.133 RESID 91 (D): CA 57.810 57.810 57.475 0.335 RESID 91 (D): CB 41.160 41.160 40.677 0.483 RESID 91 (D): H 8.150 8.150 8.532 -0.382 RESID 92 (C): N 123.800 123.800 119.325 4.475 RESID 92 (C): HA 3.970 3.970 4.431 -0.461 RESID 92 (C): CA 64.100 64.100 61.384 2.716 RESID 92 (C): CB 30.090 30.090 26.565 3.525 RESID 92 (C): H 8.580 8.580 8.073 0.507 RESID 93 (Y): N 120.730 120.730 121.553 -0.823 RESID 93 (Y): HA 4.140 4.140 4.225 -0.085 RESID 93 (Y): CA 60.380 60.380 61.333 -0.953 RESID 93 (Y): CB 39.300 39.300 38.455 0.845 RESID 93 (Y): H 8.540 8.540 9.085 -0.545 RESID 94 (S): N 115.010 115.010 113.005 2.005 RESID 94 (S): HA 4.220 4.220 4.137 0.083 RESID 94 (S): CA 59.300 59.300 60.819 -1.519 RESID 94 (S): CB 63.660 63.660 62.730 0.930 RESID 94 (S): H 7.750 7.750 8.071 -0.321 RESID 95 (N): N 119.820 119.820 119.930 -0.110 RESID 95 (N): HA 4.510 4.510 4.558 -0.048 RESID 95 (N): CA 53.880 53.880 55.761 -1.881 RESID 95 (N): CB 39.300 39.300 38.833 0.467 RESID 95 (N): H 7.780 7.780 7.706 0.074 RESID 96 (E): N 119.820 119.820 117.531 2.289 RESID 96 (E): HA 4.096 4.096 4.206 -0.110 RESID 96 (E): CA 56.910 56.910 57.060 -0.151 RESID 96 (E): CB 30.220 30.220 29.018 1.202 RESID 96 (E): H 7.950 7.950 7.848 0.102 RESID 97 (Y): N 120.370 120.370 121.109 -0.739 RESID 97 (Y): HA 4.620 4.620 3.935 0.685 RESID 97 (Y): CA 57.700 57.700 59.524 -1.824 RESID 97 (Y): CB 38.710 38.710 38.402 0.308 RESID 97 (Y): H 8.070 8.070 8.443 -0.373 N HA C CA CB H RESID 3 (E): 3.043 -0.284 ----- 1.696 -0.187 0.372 RESID 4 (R): 1.334 -0.345 ----- 0.576 0.598 -0.277 RESID 5 (F): 0.886 0.061 ----- -0.080 -0.043 -0.434 RESID 6 (D): 1.560 0.251 ----- -0.913 -0.592 0.310 RESID 7 (C): -1.484 -0.472 ----- 0.270 4.792 0.107 RESID 8 (H): -0.585 -0.080 ----- -1.161 -0.500 -0.444 RESID 9 (H): 1.928 0.483 ----- 1.639 0.774 1.223 RESID 10 (C): 1.604 0.162 ----- 0.626 4.436 0.760 RESID 11 (N): -2.002 -0.025 ----- 1.191 0.912 -0.983 RESID 12 (E): 3.062 -0.305 ----- 1.437 0.246 0.412 RESID 13 (S): -4.418 -0.452 ----- -0.180 0.251 -0.110 RESID 14 (L): 1.340 -0.015 ----- -1.490 0.427 1.140 RESID 15 (F): -0.341 -0.130 ----- 3.978 0.233 -0.689 RESID 16 (G): 3.781 ----- ----- 0.089 ----- 0.042 RESID 17 (K): -0.206 0.017 ----- -0.069 1.839 0.789 RESID 18 (K): -1.201 -0.069 ----- -0.554 -0.004 -0.379 RESID 19 (Y): 3.418 0.444 ----- -1.027 2.614 -0.300 RESID 20 (I): -0.356 -0.118 ----- -0.115 0.907 1.149 RESID 21 (L): 0.646 0.315 ----- 0.095 2.865 0.018 RESID 22 (R): -1.592 -0.092 ----- 1.513 -0.190 0.171 RESID 23 (E): 3.654 -0.137 ----- 0.273 -0.691 0.588 RESID 24 (E): -3.273 -0.171 ----- 1.098 0.020 -0.051 RESID 25 (S): 4.474 0.104 ----- 1.092 -0.475 0.189 RESID 26 (P): ----- 0.150 ----- -1.239 0.867 ----- RESID 27 (Y): -5.406 0.932 ----- 2.011 0.294 0.299 RESID 28 (C): 2.593 0.176 ----- -0.302 1.336 1.462 RESID 29 (V): -4.196 -0.063 ----- 0.516 1.131 -0.672 RESID 30 (V): 0.473 0.317 ----- 0.036 1.138 -0.607 RESID 31 (C): 6.276 -0.064 ----- 1.538 3.973 1.418 RESID 32 (F): -0.337 0.104 ----- 0.860 0.883 1.183 RESID 33 (E): -0.551 -0.316 ----- -0.200 0.280 0.286 RESID 34 (T): -1.211 -0.243 ----- 0.471 0.601 -0.425 RESID 35 (L): -0.904 -0.274 ----- -0.353 0.127 -0.107 RESID 36 (F): 0.859 0.086 ----- 0.700 2.136 1.051 RESID 37 (A): -1.199 -0.005 ----- 0.647 0.213 -0.809 RESID 38 (N): -1.125 -0.213 ----- 0.427 -1.522 0.467 RESID 39 (T): 0.771 -0.431 ----- -0.357 0.050 0.308 RESID 40 (C): -0.816 -0.210 ----- 1.384 4.924 -0.609 RESID 41 (E): 2.989 -0.149 ----- -0.527 1.056 0.118 RESID 42 (E): 1.578 0.216 ----- -0.093 1.057 0.375 RESID 43 (C): -0.705 0.338 ----- -0.805 2.406 0.048 RESID 44 (G): 4.814 ----- ----- 1.154 ----- -0.668 RESID 45 (K): -0.387 0.046 ----- 1.569 -0.686 0.145 RESID 46 (P): ----- -0.036 ----- -0.333 0.440 ----- RESID 47 (I): 2.076 -0.418 ----- 0.207 -0.088 -0.345 RESID 48 (G): 0.401 ----- ----- 0.647 ----- 0.251 RESID 49 (C): -3.939 0.006 ----- 0.162 -0.341 -0.386 RESID 50 (D): -0.129 0.041 ----- -0.835 0.493 0.511 RESID 51 (C): 0.585 -0.062 ----- 0.901 -1.755 0.099 RESID 52 (K): 1.106 -0.243 ----- 1.864 2.263 0.130 RESID 53 (D): 1.381 -0.435 ----- -0.448 1.252 -0.192 RESID 54 (L): 3.823 -0.202 ----- -1.705 -2.031 -0.264 RESID 55 (S): -7.462 0.563 ----- -0.955 2.891 -0.436 RESID 56 (Y): -5.497 -0.049 ----- 0.273 -0.930 -0.488 RESID 57 (K): -3.229 -0.462 ----- 0.929 -2.173 0.058 RESID 58 (D): ----- -0.444 ----- -0.973 -0.616 -0.169 RESID 59 (R): 5.321 -0.289 ----- 1.586 -0.067 0.616 RESID 60 (H): 0.688 -0.411 ----- -0.247 -1.038 0.235 RESID 61 (W): 1.885 1.124 ----- 0.267 1.059 0.009 RESID 62 (H): -3.037 -0.156 ----- 1.951 0.625 -0.753 RESID 63 (E): -3.304 -0.163 ----- 1.539 0.782 0.828 RESID 64 (A): -0.811 -0.080 ----- 1.074 -0.006 0.478 RESID 65 (C): -1.923 0.283 ----- -0.296 5.582 -0.540 RESID 66 (F): -1.157 -0.120 ----- -1.606 -0.140 -0.588 RESID 67 (H): -0.778 -0.588 ----- -0.046 1.384 -0.726 RESID 68 (C): 2.824 -0.929 ----- 1.876 1.885 0.249 RESID 69 (S): 6.363 0.242 ----- 0.966 0.750 0.681 RESID 70 (Q): 4.653 0.090 ----- 0.627 0.914 1.177 RESID 71 (C): 2.275 -0.033 ----- 1.294 4.037 0.465 RESID 72 (R): -1.189 0.062 ----- 0.800 0.631 -0.445 RESID 73 (N): 4.357 -0.083 ----- 0.939 -0.947 0.713 RESID 74 (S): -3.335 -0.804 ----- 1.272 0.122 0.180 RESID 75 (L): -2.148 -0.060 ----- -1.148 -0.010 -0.110 RESID 76 (V): -3.038 -0.325 ----- 4.602 -3.992 -0.199 RESID 77 (D): -0.858 -0.253 ----- 0.417 -1.475 0.504 RESID 78 (K): -0.310 0.233 ----- 3.260 0.940 0.035 RESID 79 (P): ----- 0.222 ----- -0.434 0.305 ----- RESID 80 (F): -3.139 -0.207 ----- 0.975 0.373 0.296 RESID 81 (A): -0.643 -0.073 ----- 0.056 2.874 -0.015 RESID 82 (A): -6.205 0.722 ----- -0.828 2.296 -0.371 RESID 83 (K): -2.337 0.038 ----- 0.205 0.624 0.032 RESID 84 (E): 5.190 -0.297 ----- -0.627 -2.380 0.572 RESID 85 (D): 4.282 -0.165 ----- 1.645 -1.743 0.387 RESID 86 (Q): 1.849 -0.136 ----- 1.117 -0.861 0.585 RESID 87 (L): 1.867 -0.558 ----- 0.525 -1.911 0.013 RESID 88 (L): 3.638 0.946 ----- 0.502 -0.620 0.561 RESID 89 (C): 3.065 0.006 ----- -1.311 3.142 0.417 RESID 90 (T): -7.091 -0.070 ----- -0.648 -0.058 -0.634 RESID 91 (D): 2.745 -0.133 ----- 0.335 0.483 -0.382 RESID 92 (C): 4.475 -0.461 ----- 2.716 3.525 0.507 RESID 93 (Y): -0.823 -0.085 ----- -0.953 0.845 -0.545 RESID 94 (S): 2.005 0.083 ----- -1.519 0.930 -0.321 RESID 95 (N): -0.110 -0.048 ----- -1.881 0.467 0.074 RESID 96 (E): 2.289 -0.110 ----- -0.151 1.202 0.102 RESID 97 (Y): -0.739 0.685 ----- -1.824 0.308 -0.373 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 92 Average Difference: -0.225 +/- 2.986 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 99 Average Difference: 0.034 +/- 0.338 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: 1.242 ppm Count: 96 Average Difference: -0.345 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.758 ppm Count: 93 Average Difference: -0.633 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 93 Average Difference: -0.099 +/- 0.547 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.771 -3.201 RESID 2 (T): HA 4.240 4.240 4.343 -0.103 RESID 2 (T): CA 62.130 62.130 63.201 -1.071 RESID 2 (T): CB 69.250 69.250 69.168 0.082 RESID 2 (T): H 8.090 8.090 8.157 -0.067 RESID 3 (E): N 122.880 122.880 120.247 2.633 RESID 3 (E): HA 4.280 4.280 4.575 -0.295 RESID 3 (E): CA 56.860 56.860 55.208 1.652 RESID 3 (E): CB 30.570 30.570 30.729 -0.159 RESID 3 (E): H 8.280 8.280 7.967 0.313 RESID 4 (R): N 121.330 121.330 119.820 1.510 RESID 4 (R): HA 4.300 4.300 4.632 -0.332 RESID 4 (R): CA 55.870 55.870 55.130 0.740 RESID 4 (R): CB 31.640 31.640 31.077 0.563 RESID 4 (R): H 8.280 8.280 8.585 -0.305 RESID 5 (F): N 125.490 125.490 125.279 0.211 RESID 5 (F): HA 4.610 4.610 4.539 0.071 RESID 5 (F): CA 56.380 56.380 56.458 -0.078 RESID 5 (F): CB 39.560 39.560 39.394 0.166 RESID 5 (F): H 8.290 8.290 8.861 -0.571 RESID 6 (D): N 123.260 123.260 121.552 1.708 RESID 6 (D): HA 5.045 5.045 4.847 0.198 RESID 6 (D): CA 52.180 52.180 53.244 -1.064 RESID 6 (D): CB 44.210 44.210 44.469 -0.259 RESID 6 (D): H 7.940 7.940 7.573 0.367 RESID 7 (C): N 121.440 121.440 122.939 -1.499 RESID 7 (C): HA 3.960 3.960 4.447 -0.487 RESID 7 (C): CA 59.820 59.820 59.621 0.199 RESID 7 (C): CB 30.950 30.950 26.245 4.705 RESID 7 (C): H 8.700 8.700 8.625 0.075 RESID 8 (H): N 129.390 129.390 129.710 -0.320 RESID 8 (H): HA 4.200 4.200 4.198 0.002 RESID 8 (H): CA 58.240 58.240 59.284 -1.044 RESID 8 (H): CB 29.480 29.480 30.147 -0.667 RESID 8 (H): H 9.160 9.160 9.644 -0.484 RESID 9 (H): N 118.740 118.740 117.410 1.330 RESID 9 (H): HA 4.880 4.880 4.353 0.527 RESID 9 (H): CA 58.680 58.680 57.267 1.413 RESID 9 (H): CB 31.040 31.040 30.150 0.890 RESID 9 (H): H 9.270 9.270 8.019 1.251 RESID 10 (C): N 118.600 118.600 118.615 -0.015 RESID 10 (C): HA 4.600 4.600 4.303 0.297 RESID 10 (C): CA 59.600 59.600 59.496 0.104 RESID 10 (C): CB 32.330 32.330 28.073 4.258 RESID 10 (C): H 8.550 8.550 8.019 0.531 RESID 11 (N): N 116.220 116.220 117.043 -0.823 RESID 11 (N): HA 4.410 4.410 4.454 -0.044 RESID 11 (N): CA 55.640 55.640 54.433 1.207 RESID 11 (N): CB 38.200 38.200 35.924 2.276 RESID 11 (N): H 7.690 7.690 8.861 -1.171 RESID 12 (E): N 120.330 120.330 118.006 2.324 RESID 12 (E): HA 4.220 4.220 4.538 -0.318 RESID 12 (E): CA 56.700 56.700 54.812 1.888 RESID 12 (E): CB 30.910 30.910 30.684 0.226 RESID 12 (E): H 8.210 8.210 7.769 0.441 RESID 13 (S): N 116.190 116.190 120.195 -4.005 RESID 13 (S): HA 4.060 4.060 4.356 -0.296 RESID 13 (S): CA 59.350 59.350 58.661 0.689 RESID 13 (S): CB 63.820 63.820 63.632 0.188 RESID 13 (S): H 8.520 8.520 8.699 -0.179 RESID 14 (L): N 126.060 126.060 126.240 -0.180 RESID 14 (L): HA 4.310 4.310 4.350 -0.040 RESID 14 (L): CA 54.100 54.100 55.970 -1.870 RESID 14 (L): CB 42.200 42.200 41.666 0.534 RESID 14 (L): H 8.910 8.910 7.731 1.179 RESID 15 (F): N 120.660 120.660 120.955 -0.295 RESID 15 (F): HA 4.480 4.480 4.607 -0.127 RESID 15 (F): CA 60.400 60.400 56.152 4.248 RESID 15 (F): CB 38.130 38.130 37.984 0.145 RESID 15 (F): H 7.820 7.820 8.526 -0.706 RESID 16 (G): N 114.730 114.730 110.949 3.781 RESID 16 (G): CA 45.900 45.900 45.798 0.102 RESID 16 (G): H 8.860 8.860 8.801 0.059 RESID 17 (K): N 119.580 119.580 120.184 -0.604 RESID 17 (K): HA 4.480 4.480 4.513 -0.033 RESID 17 (K): CA 54.460 54.460 54.457 0.003 RESID 17 (K): CB 35.800 35.800 34.307 1.492 RESID 17 (K): H 8.030 8.030 7.242 0.788 RESID 18 (K): N 120.330 120.330 122.238 -1.908 RESID 18 (K): HA 4.280 4.280 4.316 -0.036 RESID 18 (K): CA 56.800 56.800 57.442 -0.642 RESID 18 (K): CB 33.010 33.010 32.757 0.253 RESID 18 (K): H 8.190 8.190 8.458 -0.268 RESID 19 (Y): N 117.500 117.500 115.201 2.299 RESID 19 (Y): HA 5.240 5.240 4.836 0.404 RESID 19 (Y): CA 55.340 55.340 56.302 -0.962 RESID 19 (Y): CB 42.850 42.850 40.304 2.546 RESID 19 (Y): H 7.610 7.610 7.863 -0.253 RESID 20 (I): N 121.430 121.430 121.836 -0.406 RESID 20 (I): HA 4.137 4.137 4.258 -0.121 RESID 20 (I): CA 60.010 60.010 60.138 -0.128 RESID 20 (I): CB 41.570 41.570 40.594 0.976 RESID 20 (I): H 9.350 9.350 8.239 1.111 RESID 21 (L): N 126.720 126.720 126.205 0.515 RESID 21 (L): HA 5.090 5.090 4.770 0.320 RESID 21 (L): CA 54.020 54.020 53.957 0.063 RESID 21 (L): CB 43.720 43.720 40.761 2.959 RESID 21 (L): H 8.530 8.530 8.510 0.020 RESID 22 (R): N 123.930 123.930 125.138 -1.208 RESID 22 (R): HA 4.440 4.440 4.502 -0.062 RESID 22 (R): CA 55.600 55.600 54.003 1.597 RESID 22 (R): CB 32.280 32.280 32.515 -0.235 RESID 22 (R): H 9.080 9.080 8.877 0.203 RESID 23 (E): N 128.500 128.500 124.164 4.336 RESID 23 (E): HA 3.840 3.840 3.934 -0.094 RESID 23 (E): CA 58.030 58.030 57.342 0.688 RESID 23 (E): CB 27.200 27.200 27.837 -0.637 RESID 23 (E): H 9.610 9.610 9.030 0.580 RESID 24 (E): N 110.300 110.300 112.893 -2.593 RESID 24 (E): HA 3.780 3.780 3.894 -0.114 RESID 24 (E): CA 58.320 58.320 57.404 0.916 RESID 24 (E): CB 28.220 28.220 27.557 0.663 RESID 24 (E): H 8.660 8.660 8.774 -0.114 RESID 25 (S): N 117.700 117.700 113.435 4.265 RESID 25 (S): HA 4.890 4.890 4.777 0.113 RESID 25 (S): CA 56.540 56.540 55.276 1.264 RESID 25 (S): CB 64.720 64.720 65.129 -0.409 RESID 25 (S): H 7.900 7.900 7.741 0.159 RESID 26 (P): HA 4.995 4.995 4.851 0.144 RESID 26 (P): CA 61.750 61.750 62.985 -1.235 RESID 26 (P): CB 32.660 32.660 31.826 0.834 RESID 27 (Y): N 118.100 118.100 123.553 -5.453 RESID 27 (Y): HA 5.910 5.910 4.979 0.931 RESID 27 (Y): CA 56.830 56.830 54.897 1.933 RESID 27 (Y): CB 42.810 42.810 42.520 0.290 RESID 27 (Y): H 9.040 9.040 8.716 0.324 RESID 28 (C): N 122.230 122.230 119.158 3.072 RESID 28 (C): HA 4.850 4.850 4.723 0.127 RESID 28 (C): CA 58.110 58.110 58.065 0.045 RESID 28 (C): CB 30.530 30.530 29.153 1.377 RESID 28 (C): H 9.850 9.850 8.355 1.495 RESID 29 (V): N 118.200 118.200 123.264 -5.064 RESID 29 (V): HA 3.650 3.650 3.642 0.008 RESID 29 (V): CA 67.400 67.400 66.658 0.742 RESID 29 (V): CB 31.860 31.860 31.552 0.308 RESID 29 (V): H 8.430 8.430 8.937 -0.507 RESID 30 (V): N 119.570 119.570 118.699 0.871 RESID 30 (V): HA 3.860 3.860 3.535 0.325 RESID 30 (V): CA 66.450 66.450 66.027 0.423 RESID 30 (V): CB 31.540 31.540 31.180 0.360 RESID 30 (V): H 7.700 7.700 8.168 -0.468 RESID 31 (C): N 125.890 125.890 119.215 6.675 RESID 31 (C): HA 3.830 3.830 3.881 -0.051 RESID 31 (C): CA 65.850 65.850 64.264 1.586 RESID 31 (C): CB 29.510 29.510 25.483 4.027 RESID 31 (C): H 9.050 9.050 7.662 1.388 RESID 32 (F): N 119.000 119.000 119.316 -0.316 RESID 32 (F): HA 3.780 3.780 3.681 0.099 RESID 32 (F): CA 62.610 62.610 61.755 0.855 RESID 32 (F): CB 39.920 39.920 39.027 0.893 RESID 32 (F): H 9.080 9.080 7.883 1.197 RESID 33 (E): N 117.470 117.470 118.205 -0.735 RESID 33 (E): HA 3.760 3.760 4.053 -0.293 RESID 33 (E): CA 59.210 59.210 59.421 -0.211 RESID 33 (E): CB 29.480 29.480 29.230 0.250 RESID 33 (E): H 8.510 8.510 8.248 0.262 RESID 34 (T): N 114.140 114.140 115.447 -1.307 RESID 34 (T): HA 3.730 3.730 3.896 -0.166 RESID 34 (T): CA 65.890 65.890 66.075 -0.185 RESID 34 (T): CB 69.210 69.210 68.730 0.480 RESID 34 (T): H 7.880 7.880 8.302 -0.422 RESID 35 (L): N 117.980 117.980 118.855 -0.875 RESID 35 (L): HA 3.650 3.650 3.949 -0.299 RESID 35 (L): CA 56.860 56.860 57.242 -0.382 RESID 35 (L): CB 41.870 41.870 41.812 0.058 RESID 35 (L): H 7.660 7.660 7.739 -0.079 RESID 36 (F): N 113.900 113.900 112.957 0.943 RESID 36 (F): HA 4.597 4.597 4.469 0.128 RESID 36 (F): CA 56.860 56.860 56.440 0.420 RESID 36 (F): CB 40.570 40.570 38.275 2.295 RESID 36 (F): H 7.730 7.730 6.685 1.045 RESID 37 (A): N 121.920 121.920 123.209 -1.289 RESID 37 (A): HA 4.070 4.070 4.114 -0.044 RESID 37 (A): CA 52.900 52.900 52.307 0.593 RESID 37 (A): CB 19.770 19.770 19.472 0.298 RESID 37 (A): H 7.090 7.090 7.787 -0.697 RESID 38 (N): N 119.230 119.230 119.426 -0.196 RESID 38 (N): HA 4.450 4.450 4.647 -0.197 RESID 38 (N): CA 52.850 52.850 52.683 0.167 RESID 38 (N): CB 38.950 38.950 39.980 -1.030 RESID 38 (N): H 8.790 8.790 8.478 0.312 RESID 39 (T): N 116.330 116.330 115.975 0.355 RESID 39 (T): HA 3.990 3.990 4.457 -0.467 RESID 39 (T): CA 62.130 62.130 62.970 -0.840 RESID 39 (T): CB 69.920 69.920 69.604 0.316 RESID 39 (T): H 8.540 8.540 8.144 0.396 RESID 40 (C): N 126.950 126.950 128.261 -1.311 RESID 40 (C): HA 4.300 4.300 4.461 -0.161 RESID 40 (C): CA 58.350 58.350 57.170 1.180 RESID 40 (C): CB 31.600 31.600 26.645 4.955 RESID 40 (C): H 7.940 7.940 8.457 -0.517 RESID 41 (E): N 130.560 130.560 127.623 2.937 RESID 41 (E): HA 3.690 3.690 3.838 -0.148 RESID 41 (E): CA 58.600 58.600 59.138 -0.538 RESID 41 (E): CB 30.460 30.460 29.419 1.041 RESID 41 (E): H 8.810 8.810 8.652 0.158 RESID 42 (E): N 119.680 119.680 118.294 1.386 RESID 42 (E): HA 4.570 4.570 4.347 0.223 RESID 42 (E): CA 58.000 58.000 58.136 -0.136 RESID 42 (E): CB 31.680 31.680 30.555 1.125 RESID 42 (E): H 8.500 8.500 8.119 0.381 RESID 43 (C): N 115.600 115.600 116.383 -0.783 RESID 43 (C): HA 5.010 5.010 4.559 0.451 RESID 43 (C): CA 58.810 58.810 60.150 -1.340 RESID 43 (C): CB 31.580 31.580 29.261 2.319 RESID 43 (C): H 8.120 8.120 7.955 0.165 RESID 44 (G): N 112.100 112.100 106.966 5.134 RESID 44 (G): CA 46.420 46.420 45.371 1.049 RESID 44 (G): H 7.900 7.900 8.615 -0.715 RESID 45 (K): N 121.210 121.210 121.859 -0.649 RESID 45 (K): HA 4.840 4.840 4.743 0.097 RESID 45 (K): CA 54.360 54.360 52.637 1.723 RESID 45 (K): CB 32.430 32.430 32.352 0.078 RESID 45 (K): H 8.180 8.180 7.849 0.331 RESID 46 (P): HA 4.477 4.477 4.558 -0.081 RESID 46 (P): CA 62.700 62.700 63.028 -0.328 RESID 46 (P): CB 32.490 32.490 32.053 0.437 RESID 47 (I): N 125.280 125.280 123.099 2.181 RESID 47 (I): HA 3.830 3.830 4.273 -0.443 RESID 47 (I): CA 61.040 61.040 60.745 0.295 RESID 47 (I): CB 37.440 37.440 37.679 -0.239 RESID 47 (I): H 8.540 8.540 8.863 -0.323 RESID 48 (G): N 114.120 114.120 113.543 0.577 RESID 48 (G): CA 45.240 45.240 44.644 0.596 RESID 48 (G): H 8.660 8.660 8.469 0.191 RESID 49 (C): N 117.140 117.140 123.080 -5.940 RESID 49 (C): HA 4.280 4.280 4.289 -0.009 RESID 49 (C): CA 60.880 60.880 60.321 0.559 RESID 49 (C): CB 27.650 27.650 27.491 0.159 RESID 49 (C): H 9.210 9.210 9.220 -0.010 RESID 50 (D): N 119.300 119.300 119.562 -0.262 RESID 50 (D): HA 4.620 4.620 4.592 0.028 RESID 50 (D): CA 54.160 54.160 54.524 -0.364 RESID 50 (D): CB 40.380 40.380 39.257 1.123 RESID 50 (D): H 8.800 8.800 8.483 0.317 RESID 51 (C): N 118.150 118.150 116.777 1.373 RESID 51 (C): HA 4.620 4.620 4.626 -0.006 RESID 51 (C): CA 58.030 58.030 57.356 0.674 RESID 51 (C): CB 30.090 30.090 31.585 -1.495 RESID 51 (C): H 7.590 7.590 7.398 0.192 RESID 52 (K): N 123.800 123.800 122.973 0.827 RESID 52 (K): HA 4.180 4.180 4.362 -0.182 RESID 52 (K): CA 57.240 57.240 55.666 1.574 RESID 52 (K): CB 33.030 33.030 30.906 2.124 RESID 52 (K): H 8.600 8.600 8.566 0.034 RESID 53 (D): N 124.900 124.900 123.685 1.215 RESID 53 (D): HA 4.230 4.230 4.694 -0.464 RESID 53 (D): CA 53.130 53.130 53.003 0.127 RESID 53 (D): CB 42.230 42.230 40.468 1.762 RESID 53 (D): H 8.250 8.250 8.321 -0.071 RESID 54 (L): N 130.160 130.160 124.840 5.320 RESID 54 (L): HA 4.440 4.440 4.574 -0.134 RESID 54 (L): CA 53.340 53.340 55.171 -1.831 RESID 54 (L): CB 41.170 41.170 43.109 -1.939 RESID 54 (L): H 8.670 8.670 8.917 -0.247 RESID 55 (S): N 113.820 113.820 121.711 -7.891 RESID 55 (S): HA 5.580 5.580 5.202 0.378 RESID 55 (S): CA 55.850 55.850 57.221 -1.371 RESID 55 (S): CB 67.300 67.300 64.615 2.685 RESID 55 (S): H 8.160 8.160 8.605 -0.445 RESID 56 (Y): N 122.610 122.610 125.568 -2.958 RESID 56 (Y): HA 4.620 4.620 4.645 -0.025 RESID 56 (Y): CA 58.810 58.810 58.320 0.490 RESID 56 (Y): CB 41.000 41.000 42.700 -1.700 RESID 56 (Y): H 8.450 8.450 9.074 -0.624 RESID 57 (K): N 126.020 126.020 128.746 -2.726 RESID 57 (K): HA 3.470 3.470 3.864 -0.394 RESID 57 (K): CA 58.100 58.100 57.431 0.668 RESID 57 (K): CB 29.480 29.480 32.014 -2.534 RESID 57 (K): H 8.920 8.920 8.632 0.288 RESID 58 (D): HA 3.830 3.830 4.218 -0.388 RESID 58 (D): CA 54.900 54.900 55.405 -0.505 RESID 58 (D): CB 40.080 40.080 40.642 -0.562 RESID 58 (D): H 8.400 8.400 8.554 -0.154 RESID 59 (R): N 121.190 121.190 115.971 5.219 RESID 59 (R): HA 4.250 4.250 4.532 -0.282 RESID 59 (R): CA 55.580 55.580 54.093 1.486 RESID 59 (R): CB 33.460 33.460 33.398 0.062 RESID 59 (R): H 7.980 7.980 7.866 0.114 RESID 60 (H): N 118.420 118.420 117.734 0.686 RESID 60 (H): HA 5.270 5.270 5.650 -0.380 RESID 60 (H): CA 55.010 55.010 55.240 -0.230 RESID 60 (H): CB 32.380 32.380 33.348 -0.968 RESID 60 (H): H 8.350 8.350 8.112 0.238 RESID 61 (W): N 119.990 119.990 118.346 1.644 RESID 61 (W): HA 5.930 5.930 4.792 1.138 RESID 61 (W): CA 57.400 57.400 57.133 0.267 RESID 61 (W): CB 35.380 35.380 34.223 1.157 RESID 61 (W): H 9.310 9.310 9.325 -0.015 RESID 62 (H): N 117.270 117.270 121.460 -4.190 RESID 62 (H): HA 4.600 4.600 4.819 -0.219 RESID 62 (H): CA 59.210 59.210 57.509 1.701 RESID 62 (H): CB 31.200 31.200 30.520 0.680 RESID 62 (H): H 8.430 8.430 9.140 -0.710 RESID 63 (E): N 124.640 124.640 128.801 -4.161 RESID 63 (E): HA 3.827 3.827 3.970 -0.143 RESID 63 (E): CA 61.020 61.020 59.652 1.368 RESID 63 (E): CB 30.310 30.310 29.708 0.602 RESID 63 (E): H 9.040 9.040 8.424 0.616 RESID 64 (A): N 117.050 117.050 117.777 -0.727 RESID 64 (A): HA 4.230 4.230 4.213 0.017 RESID 64 (A): CA 54.000 54.000 52.967 1.033 RESID 64 (A): CB 18.880 18.880 19.048 -0.168 RESID 64 (A): H 8.680 8.680 8.296 0.384 RESID 65 (C): N 115.380 115.380 116.994 -1.614 RESID 65 (C): HA 4.295 4.295 3.962 0.333 RESID 65 (C): CA 59.850 59.850 60.167 -0.317 RESID 65 (C): CB 32.840 32.840 27.168 5.672 RESID 65 (C): H 7.490 7.490 8.125 -0.635 RESID 66 (F): N 122.020 122.020 123.045 -1.025 RESID 66 (F): HA 3.890 3.890 3.947 -0.057 RESID 66 (F): CA 57.010 57.010 58.675 -1.665 RESID 66 (F): CB 38.070 38.070 38.207 -0.137 RESID 66 (F): H 7.110 7.110 7.593 -0.483 RESID 67 (H): N 121.280 121.280 122.136 -0.856 RESID 67 (H): HA 4.720 4.720 5.189 -0.469 RESID 67 (H): CA 52.730 52.730 52.917 -0.187 RESID 67 (H): CB 32.230 32.230 30.708 1.522 RESID 67 (H): H 7.380 7.380 8.073 -0.693 RESID 68 (C): N 121.590 121.590 118.643 2.947 RESID 68 (C): HA 3.960 3.960 4.886 -0.926 RESID 68 (C): CA 59.790 59.790 57.856 1.934 RESID 68 (C): CB 31.200 31.200 29.324 1.876 RESID 68 (C): H 8.530 8.530 8.302 0.228 RESID 69 (S): N 126.530 126.530 120.026 6.504 RESID 69 (S): HA 4.310 4.310 3.960 0.350 RESID 69 (S): CA 61.760 61.760 60.829 0.931 RESID 69 (S): CB 64.040 64.040 62.992 1.048 RESID 69 (S): H 9.460 9.460 8.645 0.815 RESID 70 (Q): N 122.370 122.370 118.455 3.915 RESID 70 (Q): HA 4.510 4.510 4.351 0.159 RESID 70 (Q): CA 57.840 57.840 57.412 0.428 RESID 70 (Q): CB 30.430 30.430 29.356 1.074 RESID 70 (Q): H 8.980 8.980 7.895 1.085 RESID 71 (C): N 118.860 118.860 115.632 3.228 RESID 71 (C): HA 4.720 4.720 4.733 -0.013 RESID 71 (C): CA 59.770 59.770 58.398 1.372 RESID 71 (C): CB 31.910 31.910 28.291 3.619 RESID 71 (C): H 8.220 8.220 7.669 0.551 RESID 72 (R): N 114.380 114.380 115.729 -1.349 RESID 72 (R): HA 3.965 3.965 3.831 0.134 RESID 72 (R): CA 58.030 58.030 57.249 0.781 RESID 72 (R): CB 27.720 27.720 27.037 0.683 RESID 72 (R): H 7.380 7.380 7.779 -0.399 RESID 73 (N): N 121.480 121.480 116.386 5.094 RESID 73 (N): HA 4.630 4.630 4.656 -0.026 RESID 73 (N): CA 54.110 54.110 53.993 0.117 RESID 73 (N): CB 38.870 38.870 39.626 -0.756 RESID 73 (N): H 8.722 8.722 8.167 0.555 RESID 74 (S): N 114.710 114.710 117.722 -3.012 RESID 74 (S): HA 4.060 4.060 4.800 -0.740 RESID 74 (S): CA 59.357 59.357 58.107 1.250 RESID 74 (S): CB 63.300 63.300 62.655 0.645 RESID 74 (S): H 8.690 8.690 8.504 0.186 RESID 75 (L): N 125.757 125.757 128.058 -2.301 RESID 75 (L): HA 4.280 4.280 4.258 0.022 RESID 75 (L): CA 53.510 53.510 54.820 -1.310 RESID 75 (L): CB 42.200 42.200 41.781 0.419 RESID 75 (L): H 7.970 7.970 7.998 -0.028 RESID 76 (V): N 120.860 120.860 123.893 -3.033 RESID 76 (V): HA 3.570 3.570 3.883 -0.313 RESID 76 (V): CA 65.420 65.420 60.748 4.672 RESID 76 (V): CB 31.540 31.540 35.327 -3.787 RESID 76 (V): H 7.830 7.830 8.005 -0.175 RESID 77 (D): N 122.360 122.360 121.643 0.717 RESID 77 (D): HA 4.230 4.230 4.426 -0.196 RESID 77 (D): CA 56.200 56.200 55.756 0.444 RESID 77 (D): CB 39.380 39.380 40.389 -1.009 RESID 77 (D): H 8.910 8.910 8.438 0.472 RESID 78 (K): N 118.100 118.100 118.951 -0.851 RESID 78 (K): HA 4.870 4.870 4.616 0.254 RESID 78 (K): CA 56.960 56.960 53.452 3.508 RESID 78 (K): CB 34.680 34.680 33.891 0.789 RESID 78 (K): H 7.660 7.660 7.593 0.067 RESID 79 (P): HA 4.460 4.460 4.227 0.233 RESID 79 (P): CA 62.520 62.520 62.909 -0.389 RESID 79 (P): CB 32.160 32.160 31.906 0.254 RESID 80 (F): N 114.050 114.050 116.969 -2.919 RESID 80 (F): HA 4.910 4.910 5.047 -0.137 RESID 80 (F): CA 56.060 56.060 55.092 0.968 RESID 80 (F): CB 42.410 42.410 41.920 0.490 RESID 80 (F): H 7.510 7.510 7.192 0.318 RESID 81 (A): N 123.290 123.290 123.619 -0.329 RESID 81 (A): HA 4.310 4.310 4.367 -0.057 RESID 81 (A): CA 50.450 50.450 50.411 0.039 RESID 81 (A): CB 21.920 21.920 18.920 3.000 RESID 81 (A): H 9.030 9.030 8.874 0.156 RESID 82 (A): N 122.490 122.490 129.051 -6.561 RESID 82 (A): HA 5.110 5.110 4.395 0.715 RESID 82 (A): CA 51.100 51.100 51.811 -0.711 RESID 82 (A): CB 21.130 21.130 18.842 2.288 RESID 82 (A): H 8.240 8.240 8.620 -0.380 RESID 83 (K): N 123.580 123.580 125.979 -2.399 RESID 83 (K): HA 4.490 4.490 4.516 -0.026 RESID 83 (K): CA 55.800 55.800 55.386 0.414 RESID 83 (K): CB 34.720 34.720 34.135 0.585 RESID 83 (K): H 8.400 8.400 8.218 0.182 RESID 84 (E): N 125.470 125.470 120.690 4.780 RESID 84 (E): HA 3.820 3.820 4.116 -0.296 RESID 84 (E): CA 58.620 58.620 59.009 -0.389 RESID 84 (E): CB 27.210 27.210 29.745 -2.535 RESID 84 (E): H 9.320 9.320 8.776 0.544 RESID 85 (D): N 118.550 118.550 114.081 4.469 RESID 85 (D): HA 4.600 4.600 4.766 -0.166 RESID 85 (D): CA 55.400 55.400 54.090 1.310 RESID 85 (D): CB 40.400 40.400 41.918 -1.518 RESID 85 (D): H 8.730 8.730 8.201 0.529 RESID 86 (Q): N 119.050 119.050 116.672 2.378 RESID 86 (Q): HA 4.540 4.540 4.666 -0.126 RESID 86 (Q): CA 55.100 55.100 53.856 1.244 RESID 86 (Q): CB 31.110 31.110 31.872 -0.762 RESID 86 (Q): H 8.170 8.170 7.575 0.595 RESID 87 (L): N 123.110 123.110 121.344 1.766 RESID 87 (L): HA 4.620 4.620 5.171 -0.551 RESID 87 (L): CA 54.520 54.520 54.024 0.496 RESID 87 (L): CB 42.700 42.700 44.491 -1.791 RESID 87 (L): H 8.490 8.490 8.493 -0.003 RESID 88 (L): N 123.690 123.690 120.206 3.484 RESID 88 (L): HA 5.880 5.880 4.942 0.938 RESID 88 (L): CA 53.340 53.340 52.777 0.563 RESID 88 (L): CB 47.190 47.190 47.771 -0.581 RESID 88 (L): H 8.930 8.930 8.337 0.593 RESID 89 (C): N 122.270 122.270 119.004 3.266 RESID 89 (C): HA 4.780 4.780 4.850 -0.070 RESID 89 (C): CA 57.640 57.640 59.190 -1.550 RESID 89 (C): CB 30.940 30.940 27.985 2.955 RESID 89 (C): H 9.430 9.430 9.066 0.364 RESID 90 (T): N 110.620 110.620 115.943 -5.323 RESID 90 (T): HA 3.900 3.900 3.953 -0.053 RESID 90 (T): CA 65.460 65.460 65.644 -0.184 RESID 90 (T): CB 68.670 68.670 68.828 -0.158 RESID 90 (T): H 8.410 8.410 8.883 -0.473 RESID 91 (D): N 123.470 123.470 122.144 1.326 RESID 91 (D): HA 4.490 4.490 4.638 -0.148 RESID 91 (D): CA 57.810 57.810 56.353 1.457 RESID 91 (D): CB 41.160 41.160 39.854 1.306 RESID 91 (D): H 8.150 8.150 8.307 -0.157 RESID 92 (C): N 123.800 123.800 120.008 3.792 RESID 92 (C): HA 3.970 3.970 4.269 -0.299 RESID 92 (C): CA 64.100 64.100 61.854 2.246 RESID 92 (C): CB 30.090 30.090 25.896 4.194 RESID 92 (C): H 8.580 8.580 7.573 1.007 RESID 93 (Y): N 120.730 120.730 121.353 -0.623 RESID 93 (Y): HA 4.140 4.140 4.070 0.070 RESID 93 (Y): CA 60.380 60.380 61.650 -1.270 RESID 93 (Y): CB 39.300 39.300 38.489 0.811 RESID 93 (Y): H 8.540 8.540 9.119 -0.579 RESID 94 (S): N 115.010 115.010 113.739 1.271 RESID 94 (S): HA 4.220 4.220 4.139 0.081 RESID 94 (S): CA 59.300 59.300 61.476 -2.176 RESID 94 (S): CB 63.660 63.660 62.177 1.483 RESID 94 (S): H 7.750 7.750 8.211 -0.461 RESID 95 (N): N 119.820 119.820 118.803 1.017 RESID 95 (N): HA 4.510 4.510 4.606 -0.096 RESID 95 (N): CA 53.880 53.880 55.307 -1.427 RESID 95 (N): CB 39.300 39.300 38.844 0.456 RESID 95 (N): H 7.780 7.780 7.854 -0.074 RESID 96 (E): N 119.820 119.820 118.337 1.483 RESID 96 (E): HA 4.096 4.096 4.166 -0.070 RESID 96 (E): CA 56.910 56.910 57.488 -0.578 RESID 96 (E): CB 30.220 30.220 29.373 0.847 RESID 96 (E): H 7.950 7.950 7.848 0.102 RESID 97 (Y): N 120.370 120.370 119.775 0.595 RESID 97 (Y): HA 4.620 4.620 4.229 0.391 RESID 97 (Y): CA 57.700 57.700 58.576 -0.876 RESID 97 (Y): CB 38.710 38.710 38.656 0.054 RESID 97 (Y): H 8.070 8.070 8.313 -0.243 N HA C CA CB H RESID 3 (E): 2.633 -0.295 ----- 1.652 -0.159 0.313 RESID 4 (R): 1.510 -0.332 ----- 0.740 0.563 -0.305 RESID 5 (F): 0.211 0.071 ----- -0.078 0.166 -0.571 RESID 6 (D): 1.708 0.198 ----- -1.064 -0.259 0.367 RESID 7 (C): -1.499 -0.487 ----- 0.199 4.705 0.075 RESID 8 (H): -0.320 0.002 ----- -1.044 -0.667 -0.484 RESID 9 (H): 1.330 0.527 ----- 1.413 0.890 1.251 RESID 10 (C): -0.015 0.297 ----- 0.104 4.258 0.531 RESID 11 (N): -0.823 -0.044 ----- 1.207 2.276 -1.171 RESID 12 (E): 2.324 -0.318 ----- 1.888 0.226 0.441 RESID 13 (S): -4.005 -0.296 ----- 0.689 0.188 -0.179 RESID 14 (L): -0.180 -0.040 ----- -1.870 0.534 1.179 RESID 15 (F): -0.295 -0.127 ----- 4.248 0.145 -0.706 RESID 16 (G): 3.781 ----- ----- 0.102 ----- 0.059 RESID 17 (K): -0.604 -0.033 ----- 0.003 1.492 0.788 RESID 18 (K): -1.908 -0.036 ----- -0.642 0.253 -0.268 RESID 19 (Y): 2.299 0.404 ----- -0.962 2.546 -0.253 RESID 20 (I): -0.406 -0.121 ----- -0.128 0.976 1.111 RESID 21 (L): 0.515 0.320 ----- 0.063 2.959 0.020 RESID 22 (R): -1.208 -0.062 ----- 1.597 -0.235 0.203 RESID 23 (E): 4.336 -0.094 ----- 0.688 -0.637 0.580 RESID 24 (E): -2.593 -0.114 ----- 0.916 0.663 -0.114 RESID 25 (S): 4.265 0.113 ----- 1.264 -0.409 0.159 RESID 26 (P): ----- 0.144 ----- -1.235 0.834 ----- RESID 27 (Y): -5.453 0.931 ----- 1.933 0.290 0.324 RESID 28 (C): 3.072 0.127 ----- 0.045 1.377 1.495 RESID 29 (V): -5.064 0.008 ----- 0.742 0.308 -0.507 RESID 30 (V): 0.871 0.325 ----- 0.423 0.360 -0.468 RESID 31 (C): 6.675 -0.051 ----- 1.586 4.027 1.388 RESID 32 (F): -0.316 0.099 ----- 0.855 0.893 1.197 RESID 33 (E): -0.735 -0.293 ----- -0.211 0.250 0.262 RESID 34 (T): -1.307 -0.166 ----- -0.185 0.480 -0.422 RESID 35 (L): -0.875 -0.299 ----- -0.382 0.058 -0.079 RESID 36 (F): 0.943 0.128 ----- 0.420 2.295 1.045 RESID 37 (A): -1.289 -0.044 ----- 0.593 0.298 -0.697 RESID 38 (N): -0.196 -0.197 ----- 0.167 -1.030 0.312 RESID 39 (T): 0.355 -0.467 ----- -0.840 0.316 0.396 RESID 40 (C): -1.311 -0.161 ----- 1.180 4.955 -0.517 RESID 41 (E): 2.937 -0.148 ----- -0.538 1.041 0.158 RESID 42 (E): 1.386 0.223 ----- -0.136 1.125 0.381 RESID 43 (C): -0.783 0.451 ----- -1.340 2.319 0.165 RESID 44 (G): 5.134 ----- ----- 1.049 ----- -0.715 RESID 45 (K): -0.649 0.097 ----- 1.723 0.078 0.331 RESID 46 (P): ----- -0.081 ----- -0.328 0.437 ----- RESID 47 (I): 2.181 -0.443 ----- 0.295 -0.239 -0.323 RESID 48 (G): 0.577 ----- ----- 0.596 ----- 0.191 RESID 49 (C): -5.940 -0.009 ----- 0.559 0.159 -0.010 RESID 50 (D): -0.262 0.028 ----- -0.364 1.123 0.317 RESID 51 (C): 1.373 -0.006 ----- 0.674 -1.495 0.192 RESID 52 (K): 0.827 -0.182 ----- 1.574 2.124 0.034 RESID 53 (D): 1.215 -0.464 ----- 0.127 1.762 -0.071 RESID 54 (L): 5.320 -0.134 ----- -1.831 -1.939 -0.247 RESID 55 (S): -7.891 0.378 ----- -1.371 2.685 -0.445 RESID 56 (Y): -2.958 -0.025 ----- 0.490 -1.700 -0.624 RESID 57 (K): -2.726 -0.394 ----- 0.668 -2.534 0.288 RESID 58 (D): ----- -0.388 ----- -0.505 -0.562 -0.154 RESID 59 (R): 5.219 -0.282 ----- 1.486 0.062 0.114 RESID 60 (H): 0.686 -0.380 ----- -0.230 -0.968 0.238 RESID 61 (W): 1.644 1.138 ----- 0.267 1.157 -0.015 RESID 62 (H): -4.190 -0.219 ----- 1.701 0.680 -0.710 RESID 63 (E): -4.161 -0.143 ----- 1.368 0.602 0.616 RESID 64 (A): -0.727 0.017 ----- 1.033 -0.168 0.384 RESID 65 (C): -1.614 0.333 ----- -0.317 5.672 -0.635 RESID 66 (F): -1.025 -0.057 ----- -1.665 -0.137 -0.483 RESID 67 (H): -0.856 -0.469 ----- -0.187 1.522 -0.693 RESID 68 (C): 2.947 -0.926 ----- 1.934 1.876 0.228 RESID 69 (S): 6.504 0.350 ----- 0.931 1.048 0.815 RESID 70 (Q): 3.915 0.159 ----- 0.428 1.074 1.085 RESID 71 (C): 3.228 -0.013 ----- 1.372 3.619 0.551 RESID 72 (R): -1.349 0.134 ----- 0.781 0.683 -0.399 RESID 73 (N): 5.094 -0.026 ----- 0.117 -0.756 0.555 RESID 74 (S): -3.012 -0.740 ----- 1.250 0.645 0.186 RESID 75 (L): -2.301 0.022 ----- -1.310 0.419 -0.028 RESID 76 (V): -3.033 -0.313 ----- 4.672 -3.787 -0.175 RESID 77 (D): 0.717 -0.196 ----- 0.444 -1.009 0.472 RESID 78 (K): -0.851 0.254 ----- 3.508 0.789 0.067 RESID 79 (P): ----- 0.233 ----- -0.389 0.254 ----- RESID 80 (F): -2.919 -0.137 ----- 0.968 0.490 0.318 RESID 81 (A): -0.329 -0.057 ----- 0.039 3.000 0.156 RESID 82 (A): -6.561 0.715 ----- -0.711 2.288 -0.380 RESID 83 (K): -2.399 -0.026 ----- 0.414 0.585 0.182 RESID 84 (E): 4.780 -0.296 ----- -0.389 -2.535 0.544 RESID 85 (D): 4.469 -0.166 ----- 1.310 -1.518 0.529 RESID 86 (Q): 2.378 -0.126 ----- 1.244 -0.762 0.595 RESID 87 (L): 1.766 -0.551 ----- 0.496 -1.791 -0.003 RESID 88 (L): 3.484 0.938 ----- 0.563 -0.581 0.593 RESID 89 (C): 3.266 -0.070 ----- -1.550 2.955 0.364 RESID 90 (T): -5.323 -0.053 ----- -0.184 -0.158 -0.473 RESID 91 (D): 1.326 -0.148 ----- 1.457 1.306 -0.157 RESID 92 (C): 3.792 -0.299 ----- 2.246 4.194 1.007 RESID 93 (Y): -0.623 0.070 ----- -1.270 0.811 -0.579 RESID 94 (S): 1.271 0.081 ----- -2.176 1.483 -0.461 RESID 95 (N): 1.017 -0.096 ----- -1.427 0.456 -0.074 RESID 96 (E): 1.483 -0.070 ----- -0.578 0.847 0.102 RESID 97 (Y): 0.595 0.391 ----- -0.876 0.054 -0.243 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 92 Average Difference: -0.231 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 99 Average Difference: 0.015 +/- 0.327 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: 1.257 ppm Count: 96 Average Difference: -0.345 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.771 ppm Count: 93 Average Difference: -0.699 +/- 1.636 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 93 Average Difference: -0.111 +/- 0.538 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.323 -2.753 RESID 2 (T): HA 4.240 4.240 4.326 -0.086 RESID 2 (T): CA 62.130 62.130 63.113 -0.983 RESID 2 (T): CB 69.250 69.250 69.174 0.076 RESID 2 (T): H 8.090 8.090 8.194 -0.104 RESID 3 (E): N 122.880 122.880 120.721 2.159 RESID 3 (E): HA 4.280 4.280 4.207 0.073 RESID 3 (E): CA 56.860 56.860 56.559 0.301 RESID 3 (E): CB 30.570 30.570 30.295 0.275 RESID 3 (E): H 8.280 8.280 8.105 0.175 RESID 4 (R): N 121.330 121.330 119.509 1.821 RESID 4 (R): HA 4.300 4.300 4.550 -0.250 RESID 4 (R): CA 55.870 55.870 55.225 0.645 RESID 4 (R): CB 31.640 31.640 30.719 0.921 RESID 4 (R): H 8.280 8.280 8.553 -0.273 RESID 5 (F): N 125.490 125.490 124.620 0.870 RESID 5 (F): HA 4.610 4.610 4.598 0.012 RESID 5 (F): CA 56.380 56.380 56.393 -0.013 RESID 5 (F): CB 39.560 39.560 39.600 -0.040 RESID 5 (F): H 8.290 8.290 8.746 -0.456 RESID 6 (D): N 123.260 123.260 121.776 1.484 RESID 6 (D): HA 5.045 5.045 4.787 0.258 RESID 6 (D): CA 52.180 52.180 52.926 -0.746 RESID 6 (D): CB 44.210 44.210 44.581 -0.372 RESID 6 (D): H 7.940 7.940 7.620 0.320 RESID 7 (C): N 121.440 121.440 122.659 -1.219 RESID 7 (C): HA 3.960 3.960 4.453 -0.493 RESID 7 (C): CA 59.820 59.820 59.500 0.320 RESID 7 (C): CB 30.950 30.950 26.147 4.803 RESID 7 (C): H 8.700 8.700 8.585 0.115 RESID 8 (H): N 129.390 129.390 129.618 -0.228 RESID 8 (H): HA 4.200 4.200 4.242 -0.042 RESID 8 (H): CA 58.240 58.240 59.591 -1.351 RESID 8 (H): CB 29.480 29.480 30.142 -0.662 RESID 8 (H): H 9.160 9.160 9.608 -0.448 RESID 9 (H): N 118.740 118.740 116.791 1.949 RESID 9 (H): HA 4.880 4.880 4.516 0.364 RESID 9 (H): CA 58.680 58.680 57.268 1.412 RESID 9 (H): CB 31.040 31.040 30.108 0.933 RESID 9 (H): H 9.270 9.270 8.064 1.206 RESID 10 (C): N 118.600 118.600 118.567 0.033 RESID 10 (C): HA 4.600 4.600 4.311 0.289 RESID 10 (C): CA 59.600 59.600 59.513 0.087 RESID 10 (C): CB 32.330 32.330 28.085 4.245 RESID 10 (C): H 8.550 8.550 8.029 0.521 RESID 11 (N): N 116.220 116.220 116.913 -0.693 RESID 11 (N): HA 4.410 4.410 4.415 -0.005 RESID 11 (N): CA 55.640 55.640 54.355 1.285 RESID 11 (N): CB 38.200 38.200 35.779 2.421 RESID 11 (N): H 7.690 7.690 8.846 -1.156 RESID 12 (E): N 120.330 120.330 117.915 2.415 RESID 12 (E): HA 4.220 4.220 4.513 -0.293 RESID 12 (E): CA 56.700 56.700 54.716 1.984 RESID 12 (E): CB 30.910 30.910 31.012 -0.102 RESID 12 (E): H 8.210 8.210 7.810 0.400 RESID 13 (S): N 116.190 116.190 119.661 -3.471 RESID 13 (S): HA 4.060 4.060 4.519 -0.459 RESID 13 (S): CA 59.350 59.350 59.207 0.143 RESID 13 (S): CB 63.820 63.820 63.438 0.382 RESID 13 (S): H 8.520 8.520 8.664 -0.144 RESID 14 (L): N 126.060 126.060 124.795 1.265 RESID 14 (L): HA 4.310 4.310 4.332 -0.022 RESID 14 (L): CA 54.100 54.100 55.569 -1.469 RESID 14 (L): CB 42.200 42.200 41.614 0.586 RESID 14 (L): H 8.910 8.910 7.728 1.182 RESID 15 (F): N 120.660 120.660 121.120 -0.460 RESID 15 (F): HA 4.480 4.480 4.608 -0.128 RESID 15 (F): CA 60.400 60.400 56.402 3.998 RESID 15 (F): CB 38.130 38.130 37.919 0.211 RESID 15 (F): H 7.820 7.820 8.547 -0.727 RESID 16 (G): N 114.730 114.730 110.968 3.762 RESID 16 (G): CA 45.900 45.900 45.778 0.122 RESID 16 (G): H 8.860 8.860 8.814 0.046 RESID 17 (K): N 119.580 119.580 120.109 -0.529 RESID 17 (K): HA 4.480 4.480 4.504 -0.024 RESID 17 (K): CA 54.460 54.460 54.438 0.022 RESID 17 (K): CB 35.800 35.800 34.255 1.544 RESID 17 (K): H 8.030 8.030 7.225 0.805 RESID 18 (K): N 120.330 120.330 122.373 -2.043 RESID 18 (K): HA 4.280 4.280 4.320 -0.040 RESID 18 (K): CA 56.800 56.800 57.443 -0.643 RESID 18 (K): CB 33.010 33.010 32.842 0.168 RESID 18 (K): H 8.190 8.190 8.468 -0.278 RESID 19 (Y): N 117.500 117.500 115.343 2.157 RESID 19 (Y): HA 5.240 5.240 4.856 0.384 RESID 19 (Y): CA 55.340 55.340 56.288 -0.948 RESID 19 (Y): CB 42.850 42.850 40.333 2.517 RESID 19 (Y): H 7.610 7.610 7.912 -0.302 RESID 20 (I): N 121.430 121.430 121.865 -0.435 RESID 20 (I): HA 4.137 4.137 4.242 -0.105 RESID 20 (I): CA 60.010 60.010 60.114 -0.104 RESID 20 (I): CB 41.570 41.570 40.605 0.965 RESID 20 (I): H 9.350 9.350 8.228 1.122 RESID 21 (L): N 126.720 126.720 126.076 0.644 RESID 21 (L): HA 5.090 5.090 4.759 0.331 RESID 21 (L): CA 54.020 54.020 53.939 0.081 RESID 21 (L): CB 43.720 43.720 40.797 2.923 RESID 21 (L): H 8.530 8.530 8.501 0.029 RESID 22 (R): N 123.930 123.930 125.396 -1.466 RESID 22 (R): HA 4.440 4.440 4.514 -0.074 RESID 22 (R): CA 55.600 55.600 53.896 1.704 RESID 22 (R): CB 32.280 32.280 32.556 -0.276 RESID 22 (R): H 9.080 9.080 8.880 0.200 RESID 23 (E): N 128.500 128.500 124.434 4.066 RESID 23 (E): HA 3.840 3.840 3.923 -0.083 RESID 23 (E): CA 58.030 58.030 57.614 0.416 RESID 23 (E): CB 27.200 27.200 28.267 -1.067 RESID 23 (E): H 9.610 9.610 9.083 0.527 RESID 24 (E): N 110.300 110.300 113.869 -3.569 RESID 24 (E): HA 3.780 3.780 3.997 -0.217 RESID 24 (E): CA 58.320 58.320 57.479 0.841 RESID 24 (E): CB 28.220 28.220 27.674 0.545 RESID 24 (E): H 8.660 8.660 8.809 -0.149 RESID 25 (S): N 117.700 117.700 113.162 4.538 RESID 25 (S): HA 4.890 4.890 4.777 0.113 RESID 25 (S): CA 56.540 56.540 55.980 0.560 RESID 25 (S): CB 64.720 64.720 64.727 -0.007 RESID 25 (S): H 7.900 7.900 7.729 0.171 RESID 26 (P): HA 4.995 4.995 4.863 0.132 RESID 26 (P): CA 61.750 61.750 63.071 -1.321 RESID 26 (P): CB 32.660 32.660 31.731 0.929 RESID 27 (Y): N 118.100 118.100 123.626 -5.526 RESID 27 (Y): HA 5.910 5.910 4.984 0.926 RESID 27 (Y): CA 56.830 56.830 54.873 1.957 RESID 27 (Y): CB 42.810 42.810 42.486 0.324 RESID 27 (Y): H 9.040 9.040 8.679 0.361 RESID 28 (C): N 122.230 122.230 119.270 2.960 RESID 28 (C): HA 4.850 4.850 4.721 0.129 RESID 28 (C): CA 58.110 58.110 58.094 0.016 RESID 28 (C): CB 30.530 30.530 29.147 1.383 RESID 28 (C): H 9.850 9.850 8.374 1.476 RESID 29 (V): N 118.200 118.200 123.253 -5.053 RESID 29 (V): HA 3.650 3.650 3.644 0.006 RESID 29 (V): CA 67.400 67.400 66.697 0.703 RESID 29 (V): CB 31.860 31.860 31.523 0.337 RESID 29 (V): H 8.430 8.430 8.947 -0.517 RESID 30 (V): N 119.570 119.570 118.800 0.770 RESID 30 (V): HA 3.860 3.860 3.538 0.322 RESID 30 (V): CA 66.450 66.450 66.049 0.401 RESID 30 (V): CB 31.540 31.540 31.181 0.359 RESID 30 (V): H 7.700 7.700 8.187 -0.487 RESID 31 (C): N 125.890 125.890 119.205 6.685 RESID 31 (C): HA 3.830 3.830 3.890 -0.060 RESID 31 (C): CA 65.850 65.850 64.283 1.567 RESID 31 (C): CB 29.510 29.510 25.497 4.013 RESID 31 (C): H 9.050 9.050 7.671 1.379 RESID 32 (F): N 119.000 119.000 119.355 -0.355 RESID 32 (F): HA 3.780 3.780 3.689 0.091 RESID 32 (F): CA 62.610 62.610 61.760 0.850 RESID 32 (F): CB 39.920 39.920 39.035 0.885 RESID 32 (F): H 9.080 9.080 7.887 1.193 RESID 33 (E): N 117.470 117.470 117.998 -0.528 RESID 33 (E): HA 3.760 3.760 4.067 -0.307 RESID 33 (E): CA 59.210 59.210 59.439 -0.229 RESID 33 (E): CB 29.480 29.480 29.209 0.271 RESID 33 (E): H 8.510 8.510 8.308 0.202 RESID 34 (T): N 114.140 114.140 115.295 -1.155 RESID 34 (T): HA 3.730 3.730 3.974 -0.244 RESID 34 (T): CA 65.890 65.890 65.526 0.364 RESID 34 (T): CB 69.210 69.210 68.612 0.598 RESID 34 (T): H 7.880 7.880 8.341 -0.461 RESID 35 (L): N 117.980 117.980 118.804 -0.824 RESID 35 (L): HA 3.650 3.650 3.925 -0.275 RESID 35 (L): CA 56.860 56.860 57.239 -0.379 RESID 35 (L): CB 41.870 41.870 41.751 0.119 RESID 35 (L): H 7.660 7.660 7.770 -0.110 RESID 36 (F): N 113.900 113.900 113.986 -0.086 RESID 36 (F): HA 4.597 4.597 4.428 0.169 RESID 36 (F): CA 56.860 56.860 56.361 0.499 RESID 36 (F): CB 40.570 40.570 38.230 2.340 RESID 36 (F): H 7.730 7.730 6.695 1.035 RESID 37 (A): N 121.920 121.920 123.021 -1.101 RESID 37 (A): HA 4.070 4.070 4.062 0.008 RESID 37 (A): CA 52.900 52.900 52.293 0.607 RESID 37 (A): CB 19.770 19.770 19.777 -0.007 RESID 37 (A): H 7.090 7.090 7.801 -0.711 RESID 38 (N): N 119.230 119.230 119.158 0.072 RESID 38 (N): HA 4.450 4.450 4.671 -0.221 RESID 38 (N): CA 52.850 52.850 52.521 0.329 RESID 38 (N): CB 38.950 38.950 40.146 -1.196 RESID 38 (N): H 8.790 8.790 8.356 0.434 RESID 39 (T): N 116.330 116.330 115.405 0.925 RESID 39 (T): HA 3.990 3.990 4.424 -0.434 RESID 39 (T): CA 62.130 62.130 62.544 -0.414 RESID 39 (T): CB 69.920 69.920 69.885 0.035 RESID 39 (T): H 8.540 8.540 8.258 0.282 RESID 40 (C): N 126.950 126.950 127.929 -0.979 RESID 40 (C): HA 4.300 4.300 4.485 -0.185 RESID 40 (C): CA 58.350 58.350 57.027 1.323 RESID 40 (C): CB 31.600 31.600 26.674 4.926 RESID 40 (C): H 7.940 7.940 8.543 -0.603 RESID 41 (E): N 130.560 130.560 127.568 2.992 RESID 41 (E): HA 3.690 3.690 3.838 -0.148 RESID 41 (E): CA 58.600 58.600 59.140 -0.540 RESID 41 (E): CB 30.460 30.460 29.414 1.046 RESID 41 (E): H 8.810 8.810 8.665 0.145 RESID 42 (E): N 119.680 119.680 118.322 1.358 RESID 42 (E): HA 4.570 4.570 4.344 0.226 RESID 42 (E): CA 58.000 58.000 58.170 -0.170 RESID 42 (E): CB 31.680 31.680 30.533 1.147 RESID 42 (E): H 8.500 8.500 8.122 0.378 RESID 43 (C): N 115.600 115.600 116.359 -0.759 RESID 43 (C): HA 5.010 5.010 4.566 0.444 RESID 43 (C): CA 58.810 58.810 60.130 -1.320 RESID 43 (C): CB 31.580 31.580 29.271 2.309 RESID 43 (C): H 8.120 8.120 7.958 0.162 RESID 44 (G): N 112.100 112.100 107.880 4.220 RESID 44 (G): CA 46.420 46.420 45.243 1.177 RESID 44 (G): H 7.900 7.900 8.603 -0.703 RESID 45 (K): N 121.210 121.210 121.651 -0.441 RESID 45 (K): HA 4.840 4.840 4.648 0.192 RESID 45 (K): CA 54.360 54.360 53.094 1.266 RESID 45 (K): CB 32.430 32.430 32.946 -0.516 RESID 45 (K): H 8.180 8.180 7.866 0.314 RESID 46 (P): HA 4.477 4.477 4.517 -0.040 RESID 46 (P): CA 62.700 62.700 63.032 -0.332 RESID 46 (P): CB 32.490 32.490 32.078 0.412 RESID 47 (I): N 125.280 125.280 122.934 2.346 RESID 47 (I): HA 3.830 3.830 4.290 -0.460 RESID 47 (I): CA 61.040 61.040 60.662 0.378 RESID 47 (I): CB 37.440 37.440 37.797 -0.358 RESID 47 (I): H 8.540 8.540 8.874 -0.334 RESID 48 (G): N 114.120 114.120 113.416 0.704 RESID 48 (G): CA 45.240 45.240 44.982 0.258 RESID 48 (G): H 8.660 8.660 8.474 0.186 RESID 49 (C): N 117.140 117.140 119.702 -2.562 RESID 49 (C): HA 4.280 4.280 4.293 -0.013 RESID 49 (C): CA 60.880 60.880 60.111 0.769 RESID 49 (C): CB 27.650 27.650 27.503 0.147 RESID 49 (C): H 9.210 9.210 9.621 -0.411 RESID 50 (D): N 119.300 119.300 119.954 -0.654 RESID 50 (D): HA 4.620 4.620 4.648 -0.028 RESID 50 (D): CA 54.160 54.160 54.618 -0.458 RESID 50 (D): CB 40.380 40.380 40.023 0.357 RESID 50 (D): H 8.800 8.800 8.334 0.466 RESID 51 (C): N 118.150 118.150 116.509 1.641 RESID 51 (C): HA 4.620 4.620 4.691 -0.071 RESID 51 (C): CA 58.030 58.030 56.816 1.214 RESID 51 (C): CB 30.090 30.090 31.591 -1.501 RESID 51 (C): H 7.590 7.590 7.348 0.242 RESID 52 (K): N 123.800 123.800 122.885 0.915 RESID 52 (K): HA 4.180 4.180 4.356 -0.176 RESID 52 (K): CA 57.240 57.240 56.070 1.170 RESID 52 (K): CB 33.030 33.030 31.124 1.906 RESID 52 (K): H 8.600 8.600 8.588 0.012 RESID 53 (D): N 124.900 124.900 123.854 1.046 RESID 53 (D): HA 4.230 4.230 4.692 -0.462 RESID 53 (D): CA 53.130 53.130 52.869 0.261 RESID 53 (D): CB 42.230 42.230 40.421 1.809 RESID 53 (D): H 8.250 8.250 8.334 -0.084 RESID 54 (L): N 130.160 130.160 125.081 5.079 RESID 54 (L): HA 4.440 4.440 4.525 -0.085 RESID 54 (L): CA 53.340 53.340 55.650 -2.309 RESID 54 (L): CB 41.170 41.170 43.162 -1.992 RESID 54 (L): H 8.670 8.670 8.798 -0.128 RESID 55 (S): N 113.820 113.820 121.820 -8.000 RESID 55 (S): HA 5.580 5.580 5.361 0.219 RESID 55 (S): CA 55.850 55.850 56.539 -0.689 RESID 55 (S): CB 67.300 67.300 64.249 3.051 RESID 55 (S): H 8.160 8.160 8.559 -0.399 RESID 56 (Y): N 122.610 122.610 125.972 -3.362 RESID 56 (Y): HA 4.620 4.620 4.613 0.007 RESID 56 (Y): CA 58.810 58.810 58.617 0.193 RESID 56 (Y): CB 41.000 41.000 42.413 -1.413 RESID 56 (Y): H 8.450 8.450 8.593 -0.143 RESID 57 (K): N 126.020 126.020 127.019 -0.999 RESID 57 (K): HA 3.470 3.470 3.922 -0.452 RESID 57 (K): CA 58.100 58.100 57.676 0.424 RESID 57 (K): CB 29.480 29.480 31.841 -2.361 RESID 57 (K): H 8.920 8.920 8.781 0.139 RESID 58 (D): HA 3.830 3.830 4.217 -0.387 RESID 58 (D): CA 54.900 54.900 55.376 -0.476 RESID 58 (D): CB 40.080 40.080 40.579 -0.499 RESID 58 (D): H 8.400 8.400 8.514 -0.114 RESID 59 (R): N 121.190 121.190 115.990 5.200 RESID 59 (R): HA 4.250 4.250 4.482 -0.232 RESID 59 (R): CA 55.580 55.580 54.001 1.579 RESID 59 (R): CB 33.460 33.460 33.414 0.046 RESID 59 (R): H 7.980 7.980 7.934 0.046 RESID 60 (H): N 118.420 118.420 117.794 0.626 RESID 60 (H): HA 5.270 5.270 5.635 -0.365 RESID 60 (H): CA 55.010 55.010 55.254 -0.244 RESID 60 (H): CB 32.380 32.380 33.331 -0.951 RESID 60 (H): H 8.350 8.350 8.076 0.274 RESID 61 (W): N 119.990 119.990 118.322 1.668 RESID 61 (W): HA 5.930 5.930 4.785 1.145 RESID 61 (W): CA 57.400 57.400 57.108 0.292 RESID 61 (W): CB 35.380 35.380 34.201 1.179 RESID 61 (W): H 9.310 9.310 9.303 0.007 RESID 62 (H): N 117.270 117.270 121.412 -4.142 RESID 62 (H): HA 4.600 4.600 4.817 -0.217 RESID 62 (H): CA 59.210 59.210 57.470 1.740 RESID 62 (H): CB 31.200 31.200 30.430 0.770 RESID 62 (H): H 8.430 8.430 9.135 -0.705 RESID 63 (E): N 124.640 124.640 128.571 -3.931 RESID 63 (E): HA 3.827 3.827 3.925 -0.098 RESID 63 (E): CA 61.020 61.020 59.768 1.252 RESID 63 (E): CB 30.310 30.310 29.816 0.494 RESID 63 (E): H 9.040 9.040 8.128 0.912 RESID 64 (A): N 117.050 117.050 117.530 -0.480 RESID 64 (A): HA 4.230 4.230 4.358 -0.128 RESID 64 (A): CA 54.000 54.000 53.162 0.838 RESID 64 (A): CB 18.880 18.880 18.623 0.257 RESID 64 (A): H 8.680 8.680 8.302 0.378 RESID 65 (C): N 115.380 115.380 117.203 -1.823 RESID 65 (C): HA 4.295 4.295 4.075 0.220 RESID 65 (C): CA 59.850 59.850 60.314 -0.464 RESID 65 (C): CB 32.840 32.840 26.652 6.188 RESID 65 (C): H 7.490 7.490 8.258 -0.768 RESID 66 (F): N 122.020 122.020 123.066 -1.046 RESID 66 (F): HA 3.890 3.890 3.868 0.022 RESID 66 (F): CA 57.010 57.010 58.503 -1.493 RESID 66 (F): CB 38.070 38.070 38.194 -0.124 RESID 66 (F): H 7.110 7.110 7.541 -0.431 RESID 67 (H): N 121.280 121.280 121.985 -0.705 RESID 67 (H): HA 4.720 4.720 5.288 -0.568 RESID 67 (H): CA 52.730 52.730 52.782 -0.052 RESID 67 (H): CB 32.230 32.230 30.806 1.424 RESID 67 (H): H 7.380 7.380 7.807 -0.427 RESID 68 (C): N 121.590 121.590 118.795 2.795 RESID 68 (C): HA 3.960 3.960 4.941 -0.981 RESID 68 (C): CA 59.790 59.790 57.874 1.916 RESID 68 (C): CB 31.200 31.200 29.325 1.875 RESID 68 (C): H 8.530 8.530 8.275 0.255 RESID 69 (S): N 126.530 126.530 119.965 6.565 RESID 69 (S): HA 4.310 4.310 4.003 0.307 RESID 69 (S): CA 61.760 61.760 60.809 0.951 RESID 69 (S): CB 64.040 64.040 63.109 0.931 RESID 69 (S): H 9.460 9.460 8.704 0.756 RESID 70 (Q): N 122.370 122.370 118.460 3.910 RESID 70 (Q): HA 4.510 4.510 4.453 0.057 RESID 70 (Q): CA 57.840 57.840 57.386 0.454 RESID 70 (Q): CB 30.430 30.430 29.545 0.885 RESID 70 (Q): H 8.980 8.980 7.820 1.160 RESID 71 (C): N 118.860 118.860 115.867 2.993 RESID 71 (C): HA 4.720 4.720 4.661 0.059 RESID 71 (C): CA 59.770 59.770 58.285 1.485 RESID 71 (C): CB 31.910 31.910 27.646 4.264 RESID 71 (C): H 8.220 8.220 7.729 0.491 RESID 72 (R): N 114.380 114.380 115.506 -1.126 RESID 72 (R): HA 3.965 3.965 3.821 0.144 RESID 72 (R): CA 58.030 58.030 57.194 0.836 RESID 72 (R): CB 27.720 27.720 27.330 0.390 RESID 72 (R): H 7.380 7.380 7.819 -0.439 RESID 73 (N): N 121.480 121.480 116.494 4.986 RESID 73 (N): HA 4.630 4.630 4.639 -0.009 RESID 73 (N): CA 54.110 54.110 53.752 0.359 RESID 73 (N): CB 38.870 38.870 39.599 -0.729 RESID 73 (N): H 8.722 8.722 8.025 0.697 RESID 74 (S): N 114.710 114.710 118.149 -3.439 RESID 74 (S): HA 4.060 4.060 4.796 -0.736 RESID 74 (S): CA 59.357 59.357 58.447 0.910 RESID 74 (S): CB 63.300 63.300 63.024 0.276 RESID 74 (S): H 8.690 8.690 8.502 0.188 RESID 75 (L): N 125.757 125.757 127.518 -1.761 RESID 75 (L): HA 4.280 4.280 4.290 -0.010 RESID 75 (L): CA 53.510 53.510 54.793 -1.283 RESID 75 (L): CB 42.200 42.200 41.778 0.422 RESID 75 (L): H 7.970 7.970 8.129 -0.159 RESID 76 (V): N 120.860 120.860 124.777 -3.917 RESID 76 (V): HA 3.570 3.570 3.827 -0.257 RESID 76 (V): CA 65.420 65.420 60.874 4.546 RESID 76 (V): CB 31.540 31.540 34.738 -3.198 RESID 76 (V): H 7.830 7.830 7.986 -0.156 RESID 77 (D): N 122.360 122.360 124.177 -1.817 RESID 77 (D): HA 4.230 4.230 4.458 -0.228 RESID 77 (D): CA 56.200 56.200 55.866 0.334 RESID 77 (D): CB 39.380 39.380 40.919 -1.539 RESID 77 (D): H 8.910 8.910 8.305 0.605 RESID 78 (K): N 118.100 118.100 118.243 -0.143 RESID 78 (K): HA 4.870 4.870 4.643 0.227 RESID 78 (K): CA 56.960 56.960 53.767 3.193 RESID 78 (K): CB 34.680 34.680 33.579 1.101 RESID 78 (K): H 7.660 7.660 7.593 0.067 RESID 79 (P): HA 4.460 4.460 4.181 0.279 RESID 79 (P): CA 62.520 62.520 62.920 -0.401 RESID 79 (P): CB 32.160 32.160 31.869 0.291 RESID 80 (F): N 114.050 114.050 117.510 -3.460 RESID 80 (F): HA 4.910 4.910 4.996 -0.086 RESID 80 (F): CA 56.060 56.060 55.421 0.639 RESID 80 (F): CB 42.410 42.410 41.300 1.110 RESID 80 (F): H 7.510 7.510 7.343 0.167 RESID 81 (A): N 123.290 123.290 123.813 -0.523 RESID 81 (A): HA 4.310 4.310 4.405 -0.095 RESID 81 (A): CA 50.450 50.450 50.419 0.032 RESID 81 (A): CB 21.920 21.920 19.053 2.866 RESID 81 (A): H 9.030 9.030 9.050 -0.020 RESID 82 (A): N 122.490 122.490 129.287 -6.797 RESID 82 (A): HA 5.110 5.110 4.393 0.717 RESID 82 (A): CA 51.100 51.100 51.689 -0.589 RESID 82 (A): CB 21.130 21.130 18.800 2.330 RESID 82 (A): H 8.240 8.240 8.668 -0.428 RESID 83 (K): N 123.580 123.580 125.928 -2.348 RESID 83 (K): HA 4.490 4.490 4.497 -0.007 RESID 83 (K): CA 55.800 55.800 55.270 0.530 RESID 83 (K): CB 34.720 34.720 34.131 0.589 RESID 83 (K): H 8.400 8.400 8.287 0.113 RESID 84 (E): N 125.470 125.470 120.350 5.120 RESID 84 (E): HA 3.820 3.820 4.121 -0.301 RESID 84 (E): CA 58.620 58.620 58.966 -0.346 RESID 84 (E): CB 27.210 27.210 29.726 -2.516 RESID 84 (E): H 9.320 9.320 8.794 0.526 RESID 85 (D): N 118.550 118.550 114.452 4.098 RESID 85 (D): HA 4.600 4.600 4.794 -0.194 RESID 85 (D): CA 55.400 55.400 53.926 1.474 RESID 85 (D): CB 40.400 40.400 42.175 -1.775 RESID 85 (D): H 8.730 8.730 8.361 0.369 RESID 86 (Q): N 119.050 119.050 117.444 1.606 RESID 86 (Q): HA 4.540 4.540 4.698 -0.158 RESID 86 (Q): CA 55.100 55.100 54.043 1.057 RESID 86 (Q): CB 31.110 31.110 32.042 -0.932 RESID 86 (Q): H 8.170 8.170 7.586 0.584 RESID 87 (L): N 123.110 123.110 121.341 1.769 RESID 87 (L): HA 4.620 4.620 5.220 -0.600 RESID 87 (L): CA 54.520 54.520 54.001 0.519 RESID 87 (L): CB 42.700 42.700 44.592 -1.892 RESID 87 (L): H 8.490 8.490 8.518 -0.028 RESID 88 (L): N 123.690 123.690 120.179 3.511 RESID 88 (L): HA 5.880 5.880 4.948 0.932 RESID 88 (L): CA 53.340 53.340 52.814 0.526 RESID 88 (L): CB 47.190 47.190 47.805 -0.615 RESID 88 (L): H 8.930 8.930 8.367 0.563 RESID 89 (C): N 122.270 122.270 118.548 3.722 RESID 89 (C): HA 4.780 4.780 4.775 0.005 RESID 89 (C): CA 57.640 57.640 59.087 -1.447 RESID 89 (C): CB 30.940 30.940 27.676 3.264 RESID 89 (C): H 9.430 9.430 9.105 0.325 RESID 90 (T): N 110.620 110.620 116.858 -6.238 RESID 90 (T): HA 3.900 3.900 3.990 -0.090 RESID 90 (T): CA 65.460 65.460 66.001 -0.541 RESID 90 (T): CB 68.670 68.670 68.982 -0.312 RESID 90 (T): H 8.410 8.410 9.072 -0.662 RESID 91 (D): N 123.470 123.470 121.758 1.712 RESID 91 (D): HA 4.490 4.490 4.635 -0.145 RESID 91 (D): CA 57.810 57.810 56.868 0.942 RESID 91 (D): CB 41.160 41.160 40.228 0.932 RESID 91 (D): H 8.150 8.150 8.402 -0.252 RESID 92 (C): N 123.800 123.800 119.192 4.608 RESID 92 (C): HA 3.970 3.970 4.241 -0.271 RESID 92 (C): CA 64.100 64.100 61.313 2.787 RESID 92 (C): CB 30.090 30.090 25.720 4.370 RESID 92 (C): H 8.580 8.580 7.470 1.110 RESID 93 (Y): N 120.730 120.730 120.763 -0.033 RESID 93 (Y): HA 4.140 4.140 4.067 0.073 RESID 93 (Y): CA 60.380 60.380 61.113 -0.733 RESID 93 (Y): CB 39.300 39.300 38.220 1.080 RESID 93 (Y): H 8.540 8.540 9.144 -0.604 RESID 94 (S): N 115.010 115.010 113.517 1.493 RESID 94 (S): HA 4.220 4.220 4.060 0.160 RESID 94 (S): CA 59.300 59.300 61.477 -2.176 RESID 94 (S): CB 63.660 63.660 62.737 0.923 RESID 94 (S): H 7.750 7.750 8.130 -0.380 RESID 95 (N): N 119.820 119.820 118.430 1.390 RESID 95 (N): HA 4.510 4.510 4.589 -0.079 RESID 95 (N): CA 53.880 53.880 55.257 -1.377 RESID 95 (N): CB 39.300 39.300 38.688 0.612 RESID 95 (N): H 7.780 7.780 7.866 -0.086 RESID 96 (E): N 119.820 119.820 118.017 1.803 RESID 96 (E): HA 4.096 4.096 4.096 -0.000 RESID 96 (E): CA 56.910 56.910 57.702 -0.792 RESID 96 (E): CB 30.220 30.220 29.978 0.242 RESID 96 (E): H 7.950 7.950 8.048 -0.098 RESID 97 (Y): N 120.370 120.370 120.498 -0.128 RESID 97 (Y): HA 4.620 4.620 4.192 0.428 RESID 97 (Y): CA 57.700 57.700 59.419 -1.718 RESID 97 (Y): CB 38.710 38.710 38.774 -0.064 RESID 97 (Y): H 8.070 8.070 8.202 -0.132 N HA C CA CB H RESID 3 (E): 2.159 0.073 ----- 0.301 0.275 0.175 RESID 4 (R): 1.821 -0.250 ----- 0.645 0.921 -0.273 RESID 5 (F): 0.870 0.012 ----- -0.013 -0.040 -0.456 RESID 6 (D): 1.484 0.258 ----- -0.746 -0.372 0.320 RESID 7 (C): -1.219 -0.493 ----- 0.320 4.803 0.115 RESID 8 (H): -0.228 -0.042 ----- -1.351 -0.662 -0.448 RESID 9 (H): 1.949 0.364 ----- 1.412 0.933 1.206 RESID 10 (C): 0.033 0.289 ----- 0.087 4.245 0.521 RESID 11 (N): -0.693 -0.005 ----- 1.285 2.421 -1.156 RESID 12 (E): 2.415 -0.293 ----- 1.984 -0.102 0.400 RESID 13 (S): -3.471 -0.459 ----- 0.143 0.382 -0.144 RESID 14 (L): 1.265 -0.022 ----- -1.469 0.586 1.182 RESID 15 (F): -0.460 -0.128 ----- 3.998 0.211 -0.727 RESID 16 (G): 3.762 ----- ----- 0.122 ----- 0.046 RESID 17 (K): -0.529 -0.024 ----- 0.022 1.544 0.805 RESID 18 (K): -2.043 -0.040 ----- -0.643 0.168 -0.278 RESID 19 (Y): 2.157 0.384 ----- -0.948 2.517 -0.302 RESID 20 (I): -0.435 -0.105 ----- -0.104 0.965 1.122 RESID 21 (L): 0.644 0.331 ----- 0.081 2.923 0.029 RESID 22 (R): -1.466 -0.074 ----- 1.704 -0.276 0.200 RESID 23 (E): 4.066 -0.083 ----- 0.416 -1.067 0.527 RESID 24 (E): -3.569 -0.217 ----- 0.841 0.545 -0.149 RESID 25 (S): 4.538 0.113 ----- 0.560 -0.007 0.171 RESID 26 (P): ----- 0.132 ----- -1.321 0.929 ----- RESID 27 (Y): -5.526 0.926 ----- 1.957 0.324 0.361 RESID 28 (C): 2.960 0.129 ----- 0.016 1.383 1.476 RESID 29 (V): -5.053 0.006 ----- 0.703 0.337 -0.517 RESID 30 (V): 0.770 0.322 ----- 0.401 0.359 -0.487 RESID 31 (C): 6.685 -0.060 ----- 1.567 4.013 1.379 RESID 32 (F): -0.355 0.091 ----- 0.850 0.885 1.193 RESID 33 (E): -0.528 -0.307 ----- -0.229 0.271 0.202 RESID 34 (T): -1.155 -0.244 ----- 0.364 0.598 -0.461 RESID 35 (L): -0.824 -0.275 ----- -0.379 0.119 -0.110 RESID 36 (F): -0.086 0.169 ----- 0.499 2.340 1.035 RESID 37 (A): -1.101 0.008 ----- 0.607 -0.007 -0.711 RESID 38 (N): 0.072 -0.221 ----- 0.329 -1.196 0.434 RESID 39 (T): 0.925 -0.434 ----- -0.414 0.035 0.282 RESID 40 (C): -0.979 -0.185 ----- 1.323 4.926 -0.603 RESID 41 (E): 2.992 -0.148 ----- -0.540 1.046 0.145 RESID 42 (E): 1.358 0.226 ----- -0.170 1.147 0.378 RESID 43 (C): -0.759 0.444 ----- -1.320 2.309 0.162 RESID 44 (G): 4.220 ----- ----- 1.177 ----- -0.703 RESID 45 (K): -0.441 0.192 ----- 1.266 -0.516 0.314 RESID 46 (P): ----- -0.040 ----- -0.332 0.412 ----- RESID 47 (I): 2.346 -0.460 ----- 0.378 -0.358 -0.334 RESID 48 (G): 0.704 ----- ----- 0.258 ----- 0.186 RESID 49 (C): -2.562 -0.013 ----- 0.769 0.147 -0.411 RESID 50 (D): -0.654 -0.028 ----- -0.458 0.357 0.466 RESID 51 (C): 1.641 -0.071 ----- 1.214 -1.501 0.242 RESID 52 (K): 0.915 -0.176 ----- 1.170 1.906 0.012 RESID 53 (D): 1.046 -0.462 ----- 0.261 1.809 -0.084 RESID 54 (L): 5.079 -0.085 ----- -2.309 -1.992 -0.128 RESID 55 (S): -8.000 0.219 ----- -0.689 3.051 -0.399 RESID 56 (Y): -3.362 0.007 ----- 0.193 -1.413 -0.143 RESID 57 (K): -0.999 -0.452 ----- 0.424 -2.361 0.139 RESID 58 (D): ----- -0.387 ----- -0.476 -0.499 -0.114 RESID 59 (R): 5.200 -0.232 ----- 1.579 0.046 0.046 RESID 60 (H): 0.626 -0.365 ----- -0.244 -0.951 0.274 RESID 61 (W): 1.668 1.145 ----- 0.292 1.179 0.007 RESID 62 (H): -4.142 -0.217 ----- 1.740 0.770 -0.705 RESID 63 (E): -3.931 -0.098 ----- 1.252 0.494 0.912 RESID 64 (A): -0.480 -0.128 ----- 0.838 0.257 0.378 RESID 65 (C): -1.823 0.220 ----- -0.464 6.188 -0.768 RESID 66 (F): -1.046 0.022 ----- -1.493 -0.124 -0.431 RESID 67 (H): -0.705 -0.568 ----- -0.052 1.424 -0.427 RESID 68 (C): 2.795 -0.981 ----- 1.916 1.875 0.255 RESID 69 (S): 6.565 0.307 ----- 0.951 0.931 0.756 RESID 70 (Q): 3.910 0.057 ----- 0.454 0.885 1.160 RESID 71 (C): 2.993 0.059 ----- 1.485 4.264 0.491 RESID 72 (R): -1.126 0.144 ----- 0.836 0.390 -0.439 RESID 73 (N): 4.986 -0.009 ----- 0.359 -0.729 0.697 RESID 74 (S): -3.439 -0.736 ----- 0.910 0.276 0.188 RESID 75 (L): -1.761 -0.010 ----- -1.283 0.422 -0.159 RESID 76 (V): -3.917 -0.257 ----- 4.546 -3.198 -0.156 RESID 77 (D): -1.817 -0.228 ----- 0.334 -1.539 0.605 RESID 78 (K): -0.143 0.227 ----- 3.193 1.101 0.067 RESID 79 (P): ----- 0.279 ----- -0.401 0.291 ----- RESID 80 (F): -3.460 -0.086 ----- 0.639 1.110 0.167 RESID 81 (A): -0.523 -0.095 ----- 0.032 2.866 -0.020 RESID 82 (A): -6.797 0.717 ----- -0.589 2.330 -0.428 RESID 83 (K): -2.348 -0.007 ----- 0.530 0.589 0.113 RESID 84 (E): 5.120 -0.301 ----- -0.346 -2.516 0.526 RESID 85 (D): 4.098 -0.194 ----- 1.474 -1.775 0.369 RESID 86 (Q): 1.606 -0.158 ----- 1.057 -0.932 0.584 RESID 87 (L): 1.769 -0.600 ----- 0.519 -1.892 -0.028 RESID 88 (L): 3.511 0.932 ----- 0.526 -0.615 0.563 RESID 89 (C): 3.722 0.005 ----- -1.447 3.264 0.325 RESID 90 (T): -6.238 -0.090 ----- -0.541 -0.312 -0.662 RESID 91 (D): 1.712 -0.145 ----- 0.942 0.932 -0.252 RESID 92 (C): 4.608 -0.271 ----- 2.787 4.370 1.110 RESID 93 (Y): -0.033 0.073 ----- -0.733 1.080 -0.604 RESID 94 (S): 1.493 0.160 ----- -2.176 0.923 -0.380 RESID 95 (N): 1.390 -0.079 ----- -1.377 0.612 -0.086 RESID 96 (E): 1.803 -0.000 ----- -0.792 0.242 -0.098 RESID 97 (Y): -0.128 0.428 ----- -1.718 -0.064 -0.132 DATA CS_STAT_INFO N RMS: 2.943 ppm Count: 92 Average Difference: -0.275 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 99 Average Difference: 0.013 +/- 0.328 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: 1.214 ppm Count: 96 Average Difference: -0.315 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.809 ppm Count: 93 Average Difference: -0.692 +/- 1.681 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 93 Average Difference: -0.105 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.970 -2.400 RESID 2 (T): HA 4.240 4.240 4.332 -0.092 RESID 2 (T): CA 62.130 62.130 62.523 -0.393 RESID 2 (T): CB 69.250 69.250 69.268 -0.018 RESID 2 (T): H 8.090 8.090 8.229 -0.139 RESID 3 (E): N 122.880 122.880 121.443 1.437 RESID 3 (E): HA 4.280 4.280 4.254 0.026 RESID 3 (E): CA 56.860 56.860 56.224 0.636 RESID 3 (E): CB 30.570 30.570 30.285 0.285 RESID 3 (E): H 8.280 8.280 8.095 0.185 RESID 4 (R): N 121.330 121.330 119.833 1.497 RESID 4 (R): HA 4.300 4.300 4.552 -0.252 RESID 4 (R): CA 55.870 55.870 55.333 0.537 RESID 4 (R): CB 31.640 31.640 30.936 0.705 RESID 4 (R): H 8.280 8.280 8.554 -0.274 RESID 5 (F): N 125.490 125.490 123.881 1.609 RESID 5 (F): HA 4.610 4.610 4.650 -0.040 RESID 5 (F): CA 56.380 56.380 56.672 -0.292 RESID 5 (F): CB 39.560 39.560 40.015 -0.455 RESID 5 (F): H 8.290 8.290 8.701 -0.411 RESID 6 (D): N 123.260 123.260 121.376 1.884 RESID 6 (D): HA 5.045 5.045 4.880 0.165 RESID 6 (D): CA 52.180 52.180 53.167 -0.987 RESID 6 (D): CB 44.210 44.210 44.311 -0.101 RESID 6 (D): H 7.940 7.940 7.593 0.347 RESID 7 (C): N 121.440 121.440 122.957 -1.517 RESID 7 (C): HA 3.960 3.960 4.506 -0.546 RESID 7 (C): CA 59.820 59.820 59.677 0.143 RESID 7 (C): CB 30.950 30.950 26.167 4.783 RESID 7 (C): H 8.700 8.700 8.516 0.184 RESID 8 (H): N 129.390 129.390 129.494 -0.104 RESID 8 (H): HA 4.200 4.200 4.223 -0.023 RESID 8 (H): CA 58.240 58.240 59.658 -1.418 RESID 8 (H): CB 29.480 29.480 30.130 -0.650 RESID 8 (H): H 9.160 9.160 9.576 -0.416 RESID 9 (H): N 118.740 118.740 116.902 1.838 RESID 9 (H): HA 4.880 4.880 4.564 0.316 RESID 9 (H): CA 58.680 58.680 57.118 1.562 RESID 9 (H): CB 31.040 31.040 30.283 0.757 RESID 9 (H): H 9.270 9.270 8.066 1.204 RESID 10 (C): N 118.600 118.600 117.517 1.083 RESID 10 (C): HA 4.600 4.600 4.434 0.166 RESID 10 (C): CA 59.600 59.600 59.216 0.384 RESID 10 (C): CB 32.330 32.330 27.988 4.342 RESID 10 (C): H 8.550 8.550 7.899 0.651 RESID 11 (N): N 116.220 116.220 117.087 -0.867 RESID 11 (N): HA 4.410 4.410 4.358 0.052 RESID 11 (N): CA 55.640 55.640 54.466 1.174 RESID 11 (N): CB 38.200 38.200 36.441 1.759 RESID 11 (N): H 7.690 7.690 8.706 -1.016 RESID 12 (E): N 120.330 120.330 118.162 2.168 RESID 12 (E): HA 4.220 4.220 4.573 -0.353 RESID 12 (E): CA 56.700 56.700 54.800 1.899 RESID 12 (E): CB 30.910 30.910 31.145 -0.235 RESID 12 (E): H 8.210 8.210 7.688 0.522 RESID 13 (S): N 116.190 116.190 120.062 -3.872 RESID 13 (S): HA 4.060 4.060 4.390 -0.330 RESID 13 (S): CA 59.350 59.350 58.963 0.387 RESID 13 (S): CB 63.820 63.820 63.613 0.207 RESID 13 (S): H 8.520 8.520 8.618 -0.098 RESID 14 (L): N 126.060 126.060 124.983 1.077 RESID 14 (L): HA 4.310 4.310 4.338 -0.028 RESID 14 (L): CA 54.100 54.100 55.560 -1.460 RESID 14 (L): CB 42.200 42.200 41.706 0.494 RESID 14 (L): H 8.910 8.910 7.752 1.158 RESID 15 (F): N 120.660 120.660 121.308 -0.648 RESID 15 (F): HA 4.480 4.480 4.603 -0.123 RESID 15 (F): CA 60.400 60.400 56.615 3.785 RESID 15 (F): CB 38.130 38.130 38.042 0.088 RESID 15 (F): H 7.820 7.820 8.569 -0.749 RESID 16 (G): N 114.730 114.730 110.951 3.779 RESID 16 (G): CA 45.900 45.900 45.799 0.101 RESID 16 (G): H 8.860 8.860 8.807 0.053 RESID 17 (K): N 119.580 119.580 119.796 -0.216 RESID 17 (K): HA 4.480 4.480 4.467 0.013 RESID 17 (K): CA 54.460 54.460 54.529 -0.069 RESID 17 (K): CB 35.800 35.800 33.990 1.810 RESID 17 (K): H 8.030 8.030 7.250 0.780 RESID 18 (K): N 120.330 120.330 121.996 -1.666 RESID 18 (K): HA 4.280 4.280 4.332 -0.052 RESID 18 (K): CA 56.800 56.800 57.511 -0.711 RESID 18 (K): CB 33.010 33.010 33.065 -0.055 RESID 18 (K): H 8.190 8.190 8.555 -0.365 RESID 19 (Y): N 117.500 117.500 114.439 3.061 RESID 19 (Y): HA 5.240 5.240 4.803 0.437 RESID 19 (Y): CA 55.340 55.340 56.430 -1.090 RESID 19 (Y): CB 42.850 42.850 40.261 2.589 RESID 19 (Y): H 7.610 7.610 7.929 -0.319 RESID 20 (I): N 121.430 121.430 121.891 -0.461 RESID 20 (I): HA 4.137 4.137 4.237 -0.100 RESID 20 (I): CA 60.010 60.010 60.096 -0.087 RESID 20 (I): CB 41.570 41.570 40.638 0.932 RESID 20 (I): H 9.350 9.350 8.227 1.123 RESID 21 (L): N 126.720 126.720 125.977 0.743 RESID 21 (L): HA 5.090 5.090 4.755 0.335 RESID 21 (L): CA 54.020 54.020 53.929 0.091 RESID 21 (L): CB 43.720 43.720 40.837 2.883 RESID 21 (L): H 8.530 8.530 8.495 0.035 RESID 22 (R): N 123.930 123.930 126.111 -2.181 RESID 22 (R): HA 4.440 4.440 4.498 -0.058 RESID 22 (R): CA 55.600 55.600 54.117 1.483 RESID 22 (R): CB 32.280 32.280 32.564 -0.284 RESID 22 (R): H 9.080 9.080 8.842 0.238 RESID 23 (E): N 128.500 128.500 124.773 3.727 RESID 23 (E): HA 3.840 3.840 3.970 -0.130 RESID 23 (E): CA 58.030 58.030 57.891 0.139 RESID 23 (E): CB 27.200 27.200 27.799 -0.599 RESID 23 (E): H 9.610 9.610 9.034 0.576 RESID 24 (E): N 110.300 110.300 113.401 -3.101 RESID 24 (E): HA 3.780 3.780 3.951 -0.171 RESID 24 (E): CA 58.320 58.320 57.248 1.073 RESID 24 (E): CB 28.220 28.220 27.674 0.545 RESID 24 (E): H 8.660 8.660 8.701 -0.041 RESID 25 (S): N 117.700 117.700 113.232 4.468 RESID 25 (S): HA 4.890 4.890 4.774 0.116 RESID 25 (S): CA 56.540 56.540 55.493 1.047 RESID 25 (S): CB 64.720 64.720 65.116 -0.396 RESID 25 (S): H 7.900 7.900 7.748 0.152 RESID 26 (P): HA 4.995 4.995 4.827 0.168 RESID 26 (P): CA 61.750 61.750 62.998 -1.248 RESID 26 (P): CB 32.660 32.660 31.769 0.891 RESID 27 (Y): N 118.100 118.100 123.550 -5.450 RESID 27 (Y): HA 5.910 5.910 4.982 0.928 RESID 27 (Y): CA 56.830 56.830 54.814 2.016 RESID 27 (Y): CB 42.810 42.810 42.484 0.326 RESID 27 (Y): H 9.040 9.040 8.614 0.426 RESID 28 (C): N 122.230 122.230 118.997 3.233 RESID 28 (C): HA 4.850 4.850 4.661 0.189 RESID 28 (C): CA 58.110 58.110 58.492 -0.382 RESID 28 (C): CB 30.530 30.530 29.069 1.461 RESID 28 (C): H 9.850 9.850 8.342 1.508 RESID 29 (V): N 118.200 118.200 122.745 -4.545 RESID 29 (V): HA 3.650 3.650 3.763 -0.113 RESID 29 (V): CA 67.400 67.400 66.881 0.519 RESID 29 (V): CB 31.860 31.860 31.449 0.411 RESID 29 (V): H 8.430 8.430 8.925 -0.495 RESID 30 (V): N 119.570 119.570 118.847 0.723 RESID 30 (V): HA 3.860 3.860 3.601 0.259 RESID 30 (V): CA 66.450 66.450 66.618 -0.168 RESID 30 (V): CB 31.540 31.540 31.030 0.510 RESID 30 (V): H 7.700 7.700 7.874 -0.174 RESID 31 (C): N 125.890 125.890 119.308 6.582 RESID 31 (C): HA 3.830 3.830 3.892 -0.062 RESID 31 (C): CA 65.850 65.850 64.380 1.470 RESID 31 (C): CB 29.510 29.510 25.587 3.923 RESID 31 (C): H 9.050 9.050 7.602 1.448 RESID 32 (F): N 119.000 119.000 119.340 -0.340 RESID 32 (F): HA 3.780 3.780 3.669 0.111 RESID 32 (F): CA 62.610 62.610 61.703 0.907 RESID 32 (F): CB 39.920 39.920 39.045 0.875 RESID 32 (F): H 9.080 9.080 7.900 1.180 RESID 33 (E): N 117.470 117.470 118.299 -0.829 RESID 33 (E): HA 3.760 3.760 4.093 -0.333 RESID 33 (E): CA 59.210 59.210 59.428 -0.219 RESID 33 (E): CB 29.480 29.480 29.192 0.288 RESID 33 (E): H 8.510 8.510 8.308 0.202 RESID 34 (T): N 114.140 114.140 115.630 -1.490 RESID 34 (T): HA 3.730 3.730 3.941 -0.211 RESID 34 (T): CA 65.890 65.890 65.902 -0.012 RESID 34 (T): CB 69.210 69.210 68.713 0.497 RESID 34 (T): H 7.880 7.880 8.333 -0.453 RESID 35 (L): N 117.980 117.980 118.651 -0.671 RESID 35 (L): HA 3.650 3.650 3.953 -0.303 RESID 35 (L): CA 56.860 56.860 57.153 -0.292 RESID 35 (L): CB 41.870 41.870 41.682 0.188 RESID 35 (L): H 7.660 7.660 7.705 -0.045 RESID 36 (F): N 113.900 113.900 113.992 -0.092 RESID 36 (F): HA 4.597 4.597 4.420 0.177 RESID 36 (F): CA 56.860 56.860 56.255 0.605 RESID 36 (F): CB 40.570 40.570 38.235 2.335 RESID 36 (F): H 7.730 7.730 6.678 1.052 RESID 37 (A): N 121.920 121.920 123.037 -1.117 RESID 37 (A): HA 4.070 4.070 4.043 0.027 RESID 37 (A): CA 52.900 52.900 52.366 0.534 RESID 37 (A): CB 19.770 19.770 19.760 0.010 RESID 37 (A): H 7.090 7.090 7.794 -0.704 RESID 38 (N): N 119.230 119.230 119.056 0.174 RESID 38 (N): HA 4.450 4.450 4.659 -0.209 RESID 38 (N): CA 52.850 52.850 52.170 0.680 RESID 38 (N): CB 38.950 38.950 40.071 -1.121 RESID 38 (N): H 8.790 8.790 8.348 0.442 RESID 39 (T): N 116.330 116.330 115.777 0.553 RESID 39 (T): HA 3.990 3.990 4.436 -0.446 RESID 39 (T): CA 62.130 62.130 62.531 -0.401 RESID 39 (T): CB 69.920 69.920 69.602 0.318 RESID 39 (T): H 8.540 8.540 8.247 0.293 RESID 40 (C): N 126.950 126.950 127.733 -0.783 RESID 40 (C): HA 4.300 4.300 4.464 -0.164 RESID 40 (C): CA 58.350 58.350 56.835 1.515 RESID 40 (C): CB 31.600 31.600 26.746 4.854 RESID 40 (C): H 7.940 7.940 8.425 -0.485 RESID 41 (E): N 130.560 130.560 127.531 3.029 RESID 41 (E): HA 3.690 3.690 3.832 -0.142 RESID 41 (E): CA 58.600 58.600 59.133 -0.533 RESID 41 (E): CB 30.460 30.460 29.402 1.058 RESID 41 (E): H 8.810 8.810 8.653 0.157 RESID 42 (E): N 119.680 119.680 117.991 1.689 RESID 42 (E): HA 4.570 4.570 4.392 0.178 RESID 42 (E): CA 58.000 58.000 57.843 0.157 RESID 42 (E): CB 31.680 31.680 30.663 1.017 RESID 42 (E): H 8.500 8.500 8.116 0.384 RESID 43 (C): N 115.600 115.600 116.792 -1.192 RESID 43 (C): HA 5.010 5.010 4.522 0.488 RESID 43 (C): CA 58.810 58.810 60.088 -1.278 RESID 43 (C): CB 31.580 31.580 28.975 2.605 RESID 43 (C): H 8.120 8.120 8.033 0.087 RESID 44 (G): N 112.100 112.100 108.041 4.059 RESID 44 (G): CA 46.420 46.420 45.474 0.946 RESID 44 (G): H 7.900 7.900 8.607 -0.707 RESID 45 (K): N 121.210 121.210 121.532 -0.322 RESID 45 (K): HA 4.840 4.840 4.675 0.165 RESID 45 (K): CA 54.360 54.360 53.048 1.312 RESID 45 (K): CB 32.430 32.430 33.081 -0.651 RESID 45 (K): H 8.180 8.180 7.902 0.278 RESID 46 (P): HA 4.477 4.477 4.518 -0.041 RESID 46 (P): CA 62.700 62.700 63.047 -0.346 RESID 46 (P): CB 32.490 32.490 32.039 0.451 RESID 47 (I): N 125.280 125.280 123.158 2.122 RESID 47 (I): HA 3.830 3.830 4.284 -0.454 RESID 47 (I): CA 61.040 61.040 60.837 0.203 RESID 47 (I): CB 37.440 37.440 37.540 -0.100 RESID 47 (I): H 8.540 8.540 8.868 -0.328 RESID 48 (G): N 114.120 114.120 113.341 0.779 RESID 48 (G): CA 45.240 45.240 44.543 0.697 RESID 48 (G): H 8.660 8.660 8.469 0.191 RESID 49 (C): N 117.140 117.140 118.699 -1.559 RESID 49 (C): HA 4.280 4.280 4.241 0.039 RESID 49 (C): CA 60.880 60.880 60.603 0.277 RESID 49 (C): CB 27.650 27.650 28.267 -0.617 RESID 49 (C): H 9.210 9.210 8.749 0.461 RESID 50 (D): N 119.300 119.300 120.552 -1.252 RESID 50 (D): HA 4.620 4.620 4.695 -0.075 RESID 50 (D): CA 54.160 54.160 55.035 -0.875 RESID 50 (D): CB 40.380 40.380 39.767 0.613 RESID 50 (D): H 8.800 8.800 8.530 0.270 RESID 51 (C): N 118.150 118.150 116.942 1.208 RESID 51 (C): HA 4.620 4.620 4.673 -0.053 RESID 51 (C): CA 58.030 58.030 56.744 1.286 RESID 51 (C): CB 30.090 30.090 31.980 -1.890 RESID 51 (C): H 7.590 7.590 7.441 0.149 RESID 52 (K): N 123.800 123.800 123.353 0.447 RESID 52 (K): HA 4.180 4.180 4.330 -0.150 RESID 52 (K): CA 57.240 57.240 56.194 1.046 RESID 52 (K): CB 33.030 33.030 31.338 1.692 RESID 52 (K): H 8.600 8.600 8.614 -0.014 RESID 53 (D): N 124.900 124.900 123.951 0.949 RESID 53 (D): HA 4.230 4.230 4.657 -0.427 RESID 53 (D): CA 53.130 53.130 53.538 -0.408 RESID 53 (D): CB 42.230 42.230 40.718 1.512 RESID 53 (D): H 8.250 8.250 8.443 -0.193 RESID 54 (L): N 130.160 130.160 125.819 4.341 RESID 54 (L): HA 4.440 4.440 4.580 -0.140 RESID 54 (L): CA 53.340 53.340 55.303 -1.964 RESID 54 (L): CB 41.170 41.170 43.011 -1.841 RESID 54 (L): H 8.670 8.670 8.915 -0.245 RESID 55 (S): N 113.820 113.820 120.497 -6.677 RESID 55 (S): HA 5.580 5.580 5.204 0.376 RESID 55 (S): CA 55.850 55.850 56.100 -0.250 RESID 55 (S): CB 67.300 67.300 64.425 2.875 RESID 55 (S): H 8.160 8.160 8.492 -0.332 RESID 56 (Y): N 122.610 122.610 126.445 -3.835 RESID 56 (Y): HA 4.620 4.620 4.633 -0.013 RESID 56 (Y): CA 58.810 58.810 58.785 0.025 RESID 56 (Y): CB 41.000 41.000 42.000 -1.000 RESID 56 (Y): H 8.450 8.450 8.709 -0.259 RESID 57 (K): N 126.020 126.020 127.624 -1.604 RESID 57 (K): HA 3.470 3.470 3.925 -0.455 RESID 57 (K): CA 58.100 58.100 57.638 0.462 RESID 57 (K): CB 29.480 29.480 31.879 -2.399 RESID 57 (K): H 8.920 8.920 8.803 0.117 RESID 58 (D): HA 3.830 3.830 4.229 -0.399 RESID 58 (D): CA 54.900 54.900 55.305 -0.405 RESID 58 (D): CB 40.080 40.080 40.529 -0.448 RESID 58 (D): H 8.400 8.400 8.562 -0.162 RESID 59 (R): N 121.190 121.190 116.164 5.026 RESID 59 (R): HA 4.250 4.250 4.530 -0.280 RESID 59 (R): CA 55.580 55.580 54.159 1.421 RESID 59 (R): CB 33.460 33.460 33.486 -0.026 RESID 59 (R): H 7.980 7.980 7.957 0.023 RESID 60 (H): N 118.420 118.420 117.751 0.669 RESID 60 (H): HA 5.270 5.270 5.670 -0.400 RESID 60 (H): CA 55.010 55.010 55.254 -0.244 RESID 60 (H): CB 32.380 32.380 33.302 -0.922 RESID 60 (H): H 8.350 8.350 8.141 0.209 RESID 61 (W): N 119.990 119.990 118.199 1.791 RESID 61 (W): HA 5.930 5.930 4.785 1.145 RESID 61 (W): CA 57.400 57.400 57.126 0.274 RESID 61 (W): CB 35.380 35.380 34.197 1.183 RESID 61 (W): H 9.310 9.310 9.236 0.074 RESID 62 (H): N 117.270 117.270 121.578 -4.308 RESID 62 (H): HA 4.600 4.600 4.820 -0.220 RESID 62 (H): CA 59.210 59.210 57.503 1.707 RESID 62 (H): CB 31.200 31.200 30.435 0.765 RESID 62 (H): H 8.430 8.430 9.143 -0.713 RESID 63 (E): N 124.640 124.640 128.287 -3.647 RESID 63 (E): HA 3.827 3.827 3.949 -0.122 RESID 63 (E): CA 61.020 61.020 59.270 1.750 RESID 63 (E): CB 30.310 30.310 29.803 0.507 RESID 63 (E): H 9.040 9.040 8.156 0.884 RESID 64 (A): N 117.050 117.050 117.828 -0.778 RESID 64 (A): HA 4.230 4.230 4.303 -0.073 RESID 64 (A): CA 54.000 54.000 52.931 1.069 RESID 64 (A): CB 18.880 18.880 18.983 -0.103 RESID 64 (A): H 8.680 8.680 8.167 0.513 RESID 65 (C): N 115.380 115.380 117.100 -1.720 RESID 65 (C): HA 4.295 4.295 4.021 0.274 RESID 65 (C): CA 59.850 59.850 60.156 -0.306 RESID 65 (C): CB 32.840 32.840 26.919 5.920 RESID 65 (C): H 7.490 7.490 8.150 -0.660 RESID 66 (F): N 122.020 122.020 123.098 -1.078 RESID 66 (F): HA 3.890 3.890 3.919 -0.029 RESID 66 (F): CA 57.010 57.010 58.564 -1.554 RESID 66 (F): CB 38.070 38.070 38.189 -0.119 RESID 66 (F): H 7.110 7.110 7.569 -0.459 RESID 67 (H): N 121.280 121.280 122.020 -0.740 RESID 67 (H): HA 4.720 4.720 5.284 -0.564 RESID 67 (H): CA 52.730 52.730 52.749 -0.019 RESID 67 (H): CB 32.230 32.230 30.789 1.441 RESID 67 (H): H 7.380 7.380 7.963 -0.583 RESID 68 (C): N 121.590 121.590 118.758 2.832 RESID 68 (C): HA 3.960 3.960 4.918 -0.958 RESID 68 (C): CA 59.790 59.790 57.870 1.920 RESID 68 (C): CB 31.200 31.200 29.280 1.920 RESID 68 (C): H 8.530 8.530 8.354 0.176 RESID 69 (S): N 126.530 126.530 120.366 6.164 RESID 69 (S): HA 4.310 4.310 4.023 0.287 RESID 69 (S): CA 61.760 61.760 60.763 0.997 RESID 69 (S): CB 64.040 64.040 63.201 0.839 RESID 69 (S): H 9.460 9.460 8.725 0.735 RESID 70 (Q): N 122.370 122.370 117.505 4.865 RESID 70 (Q): HA 4.510 4.510 4.494 0.016 RESID 70 (Q): CA 57.840 57.840 56.982 0.858 RESID 70 (Q): CB 30.430 30.430 29.981 0.449 RESID 70 (Q): H 8.980 8.980 7.805 1.175 RESID 71 (C): N 118.860 118.860 116.926 1.934 RESID 71 (C): HA 4.720 4.720 4.691 0.029 RESID 71 (C): CA 59.770 59.770 58.263 1.508 RESID 71 (C): CB 31.910 31.910 27.944 3.966 RESID 71 (C): H 8.220 8.220 7.752 0.468 RESID 72 (R): N 114.380 114.380 115.752 -1.372 RESID 72 (R): HA 3.965 3.965 3.849 0.116 RESID 72 (R): CA 58.030 58.030 57.251 0.779 RESID 72 (R): CB 27.720 27.720 27.661 0.059 RESID 72 (R): H 7.380 7.380 7.794 -0.414 RESID 73 (N): N 121.480 121.480 116.310 5.170 RESID 73 (N): HA 4.630 4.630 4.664 -0.034 RESID 73 (N): CA 54.110 54.110 53.844 0.266 RESID 73 (N): CB 38.870 38.870 39.720 -0.850 RESID 73 (N): H 8.722 8.722 8.035 0.687 RESID 74 (S): N 114.710 114.710 117.682 -2.972 RESID 74 (S): HA 4.060 4.060 4.883 -0.823 RESID 74 (S): CA 59.357 59.357 58.373 0.984 RESID 74 (S): CB 63.300 63.300 63.224 0.076 RESID 74 (S): H 8.690 8.690 8.513 0.177 RESID 75 (L): N 125.757 125.757 128.506 -2.749 RESID 75 (L): HA 4.280 4.280 4.275 0.005 RESID 75 (L): CA 53.510 53.510 54.753 -1.243 RESID 75 (L): CB 42.200 42.200 41.700 0.500 RESID 75 (L): H 7.970 7.970 8.061 -0.091 RESID 76 (V): N 120.860 120.860 124.536 -3.676 RESID 76 (V): HA 3.570 3.570 3.850 -0.280 RESID 76 (V): CA 65.420 65.420 60.876 4.544 RESID 76 (V): CB 31.540 31.540 35.173 -3.633 RESID 76 (V): H 7.830 7.830 7.978 -0.148 RESID 77 (D): N 122.360 122.360 123.444 -1.084 RESID 77 (D): HA 4.230 4.230 4.459 -0.229 RESID 77 (D): CA 56.200 56.200 55.853 0.347 RESID 77 (D): CB 39.380 39.380 40.956 -1.576 RESID 77 (D): H 8.910 8.910 8.388 0.522 RESID 78 (K): N 118.100 118.100 118.363 -0.263 RESID 78 (K): HA 4.870 4.870 4.639 0.231 RESID 78 (K): CA 56.960 56.960 53.640 3.320 RESID 78 (K): CB 34.680 34.680 33.789 0.890 RESID 78 (K): H 7.660 7.660 7.605 0.055 RESID 79 (P): HA 4.460 4.460 4.214 0.246 RESID 79 (P): CA 62.520 62.520 62.956 -0.436 RESID 79 (P): CB 32.160 32.160 31.869 0.291 RESID 80 (F): N 114.050 114.050 117.007 -2.957 RESID 80 (F): HA 4.910 4.910 5.089 -0.179 RESID 80 (F): CA 56.060 56.060 55.054 1.006 RESID 80 (F): CB 42.410 42.410 42.025 0.385 RESID 80 (F): H 7.510 7.510 7.184 0.326 RESID 81 (A): N 123.290 123.290 123.856 -0.566 RESID 81 (A): HA 4.310 4.310 4.352 -0.042 RESID 81 (A): CA 50.450 50.450 50.360 0.090 RESID 81 (A): CB 21.920 21.920 18.969 2.951 RESID 81 (A): H 9.030 9.030 9.019 0.011 RESID 82 (A): N 122.490 122.490 128.706 -6.216 RESID 82 (A): HA 5.110 5.110 4.392 0.718 RESID 82 (A): CA 51.100 51.100 51.929 -0.829 RESID 82 (A): CB 21.130 21.130 18.830 2.300 RESID 82 (A): H 8.240 8.240 8.600 -0.360 RESID 83 (K): N 123.580 123.580 126.004 -2.424 RESID 83 (K): HA 4.490 4.490 4.501 -0.011 RESID 83 (K): CA 55.800 55.800 55.383 0.417 RESID 83 (K): CB 34.720 34.720 34.101 0.619 RESID 83 (K): H 8.400 8.400 8.279 0.121 RESID 84 (E): N 125.470 125.470 120.367 5.103 RESID 84 (E): HA 3.820 3.820 4.125 -0.305 RESID 84 (E): CA 58.620 58.620 58.977 -0.357 RESID 84 (E): CB 27.210 27.210 29.722 -2.512 RESID 84 (E): H 9.320 9.320 8.792 0.528 RESID 85 (D): N 118.550 118.550 114.413 4.137 RESID 85 (D): HA 4.600 4.600 4.796 -0.196 RESID 85 (D): CA 55.400 55.400 53.869 1.531 RESID 85 (D): CB 40.400 40.400 42.092 -1.692 RESID 85 (D): H 8.730 8.730 8.374 0.356 RESID 86 (Q): N 119.050 119.050 117.291 1.759 RESID 86 (Q): HA 4.540 4.540 4.691 -0.151 RESID 86 (Q): CA 55.100 55.100 53.950 1.150 RESID 86 (Q): CB 31.110 31.110 31.895 -0.785 RESID 86 (Q): H 8.170 8.170 7.591 0.579 RESID 87 (L): N 123.110 123.110 121.359 1.751 RESID 87 (L): HA 4.620 4.620 5.194 -0.574 RESID 87 (L): CA 54.520 54.520 54.012 0.508 RESID 87 (L): CB 42.700 42.700 44.557 -1.857 RESID 87 (L): H 8.490 8.490 8.508 -0.018 RESID 88 (L): N 123.690 123.690 120.192 3.498 RESID 88 (L): HA 5.880 5.880 4.945 0.935 RESID 88 (L): CA 53.340 53.340 52.813 0.527 RESID 88 (L): CB 47.190 47.190 47.802 -0.612 RESID 88 (L): H 8.930 8.930 8.423 0.507 RESID 89 (C): N 122.270 122.270 119.233 3.037 RESID 89 (C): HA 4.780 4.780 4.760 0.020 RESID 89 (C): CA 57.640 57.640 58.942 -1.302 RESID 89 (C): CB 30.940 30.940 27.811 3.129 RESID 89 (C): H 9.430 9.430 9.059 0.371 RESID 90 (T): N 110.620 110.620 117.415 -6.795 RESID 90 (T): HA 3.900 3.900 3.957 -0.057 RESID 90 (T): CA 65.460 65.460 66.271 -0.811 RESID 90 (T): CB 68.670 68.670 68.776 -0.106 RESID 90 (T): H 8.410 8.410 9.043 -0.633 RESID 91 (D): N 123.470 123.470 121.664 1.806 RESID 91 (D): HA 4.490 4.490 4.643 -0.153 RESID 91 (D): CA 57.810 57.810 57.271 0.539 RESID 91 (D): CB 41.160 41.160 40.507 0.653 RESID 91 (D): H 8.150 8.150 8.482 -0.332 RESID 92 (C): N 123.800 123.800 119.717 4.083 RESID 92 (C): HA 3.970 3.970 4.356 -0.386 RESID 92 (C): CA 64.100 64.100 61.510 2.590 RESID 92 (C): CB 30.090 30.090 26.227 3.863 RESID 92 (C): H 8.580 8.580 7.871 0.709 RESID 93 (Y): N 120.730 120.730 120.847 -0.117 RESID 93 (Y): HA 4.140 4.140 4.095 0.045 RESID 93 (Y): CA 60.380 60.380 61.329 -0.949 RESID 93 (Y): CB 39.300 39.300 38.386 0.914 RESID 93 (Y): H 8.540 8.540 9.168 -0.628 RESID 94 (S): N 115.010 115.010 113.193 1.817 RESID 94 (S): HA 4.220 4.220 4.231 -0.011 RESID 94 (S): CA 59.300 59.300 61.095 -1.795 RESID 94 (S): CB 63.660 63.660 62.565 1.095 RESID 94 (S): H 7.750 7.750 8.106 -0.356 RESID 95 (N): N 119.820 119.820 118.908 0.912 RESID 95 (N): HA 4.510 4.510 4.606 -0.096 RESID 95 (N): CA 53.880 53.880 55.191 -1.311 RESID 95 (N): CB 39.300 39.300 39.178 0.122 RESID 95 (N): H 7.780 7.780 7.897 -0.117 RESID 96 (E): N 119.820 119.820 116.905 2.915 RESID 96 (E): HA 4.096 4.096 4.210 -0.114 RESID 96 (E): CA 56.910 56.910 57.604 -0.694 RESID 96 (E): CB 30.220 30.220 29.442 0.778 RESID 96 (E): H 7.950 7.950 7.572 0.378 RESID 97 (Y): N 120.370 120.370 121.459 -1.089 RESID 97 (Y): HA 4.620 4.620 3.970 0.650 RESID 97 (Y): CA 57.700 57.700 60.050 -2.350 RESID 97 (Y): CB 38.710 38.710 38.432 0.278 RESID 97 (Y): H 8.070 8.070 8.456 -0.386 N HA C CA CB H RESID 3 (E): 1.437 0.026 ----- 0.636 0.285 0.185 RESID 4 (R): 1.497 -0.252 ----- 0.537 0.705 -0.274 RESID 5 (F): 1.609 -0.040 ----- -0.292 -0.455 -0.411 RESID 6 (D): 1.884 0.165 ----- -0.987 -0.101 0.347 RESID 7 (C): -1.517 -0.546 ----- 0.143 4.783 0.184 RESID 8 (H): -0.104 -0.023 ----- -1.418 -0.650 -0.416 RESID 9 (H): 1.838 0.316 ----- 1.562 0.757 1.204 RESID 10 (C): 1.083 0.166 ----- 0.384 4.342 0.651 RESID 11 (N): -0.867 0.052 ----- 1.174 1.759 -1.016 RESID 12 (E): 2.168 -0.353 ----- 1.899 -0.235 0.522 RESID 13 (S): -3.872 -0.330 ----- 0.387 0.207 -0.098 RESID 14 (L): 1.077 -0.028 ----- -1.460 0.494 1.158 RESID 15 (F): -0.648 -0.123 ----- 3.785 0.088 -0.749 RESID 16 (G): 3.779 ----- ----- 0.101 ----- 0.053 RESID 17 (K): -0.216 0.013 ----- -0.069 1.810 0.780 RESID 18 (K): -1.666 -0.052 ----- -0.711 -0.055 -0.365 RESID 19 (Y): 3.061 0.437 ----- -1.090 2.589 -0.319 RESID 20 (I): -0.461 -0.100 ----- -0.087 0.932 1.123 RESID 21 (L): 0.743 0.335 ----- 0.091 2.883 0.035 RESID 22 (R): -2.181 -0.058 ----- 1.483 -0.284 0.238 RESID 23 (E): 3.727 -0.130 ----- 0.139 -0.599 0.576 RESID 24 (E): -3.101 -0.171 ----- 1.073 0.545 -0.041 RESID 25 (S): 4.468 0.116 ----- 1.047 -0.396 0.152 RESID 26 (P): ----- 0.168 ----- -1.248 0.891 ----- RESID 27 (Y): -5.450 0.928 ----- 2.016 0.326 0.426 RESID 28 (C): 3.233 0.189 ----- -0.382 1.461 1.508 RESID 29 (V): -4.545 -0.113 ----- 0.519 0.411 -0.495 RESID 30 (V): 0.723 0.259 ----- -0.168 0.510 -0.174 RESID 31 (C): 6.582 -0.062 ----- 1.470 3.923 1.448 RESID 32 (F): -0.340 0.111 ----- 0.907 0.875 1.180 RESID 33 (E): -0.829 -0.333 ----- -0.219 0.288 0.202 RESID 34 (T): -1.490 -0.211 ----- -0.012 0.497 -0.453 RESID 35 (L): -0.671 -0.303 ----- -0.292 0.188 -0.045 RESID 36 (F): -0.092 0.177 ----- 0.605 2.335 1.052 RESID 37 (A): -1.117 0.027 ----- 0.534 0.010 -0.704 RESID 38 (N): 0.174 -0.209 ----- 0.680 -1.121 0.442 RESID 39 (T): 0.553 -0.446 ----- -0.401 0.318 0.293 RESID 40 (C): -0.783 -0.164 ----- 1.515 4.854 -0.485 RESID 41 (E): 3.029 -0.142 ----- -0.533 1.058 0.157 RESID 42 (E): 1.689 0.178 ----- 0.157 1.017 0.384 RESID 43 (C): -1.192 0.488 ----- -1.278 2.605 0.087 RESID 44 (G): 4.059 ----- ----- 0.946 ----- -0.707 RESID 45 (K): -0.322 0.165 ----- 1.312 -0.651 0.278 RESID 46 (P): ----- -0.041 ----- -0.346 0.451 ----- RESID 47 (I): 2.122 -0.454 ----- 0.203 -0.100 -0.328 RESID 48 (G): 0.779 ----- ----- 0.697 ----- 0.191 RESID 49 (C): -1.559 0.039 ----- 0.277 -0.617 0.461 RESID 50 (D): -1.252 -0.075 ----- -0.875 0.613 0.270 RESID 51 (C): 1.208 -0.053 ----- 1.286 -1.890 0.149 RESID 52 (K): 0.447 -0.150 ----- 1.046 1.692 -0.014 RESID 53 (D): 0.949 -0.427 ----- -0.408 1.512 -0.193 RESID 54 (L): 4.341 -0.140 ----- -1.964 -1.841 -0.245 RESID 55 (S): -6.677 0.376 ----- -0.250 2.875 -0.332 RESID 56 (Y): -3.835 -0.013 ----- 0.025 -1.000 -0.259 RESID 57 (K): -1.604 -0.455 ----- 0.462 -2.399 0.117 RESID 58 (D): ----- -0.399 ----- -0.405 -0.448 -0.162 RESID 59 (R): 5.026 -0.280 ----- 1.421 -0.026 0.023 RESID 60 (H): 0.669 -0.400 ----- -0.244 -0.922 0.209 RESID 61 (W): 1.791 1.145 ----- 0.274 1.183 0.074 RESID 62 (H): -4.308 -0.220 ----- 1.707 0.765 -0.713 RESID 63 (E): -3.647 -0.122 ----- 1.750 0.507 0.884 RESID 64 (A): -0.778 -0.073 ----- 1.069 -0.103 0.513 RESID 65 (C): -1.720 0.274 ----- -0.306 5.920 -0.660 RESID 66 (F): -1.078 -0.029 ----- -1.554 -0.119 -0.459 RESID 67 (H): -0.740 -0.564 ----- -0.019 1.441 -0.583 RESID 68 (C): 2.832 -0.958 ----- 1.920 1.920 0.176 RESID 69 (S): 6.164 0.287 ----- 0.997 0.839 0.735 RESID 70 (Q): 4.865 0.016 ----- 0.858 0.449 1.175 RESID 71 (C): 1.934 0.029 ----- 1.508 3.966 0.468 RESID 72 (R): -1.372 0.116 ----- 0.779 0.059 -0.414 RESID 73 (N): 5.170 -0.034 ----- 0.266 -0.850 0.687 RESID 74 (S): -2.972 -0.823 ----- 0.984 0.076 0.177 RESID 75 (L): -2.749 0.005 ----- -1.243 0.500 -0.091 RESID 76 (V): -3.676 -0.280 ----- 4.544 -3.633 -0.148 RESID 77 (D): -1.084 -0.229 ----- 0.347 -1.576 0.522 RESID 78 (K): -0.263 0.231 ----- 3.320 0.890 0.055 RESID 79 (P): ----- 0.246 ----- -0.436 0.291 ----- RESID 80 (F): -2.957 -0.179 ----- 1.006 0.385 0.326 RESID 81 (A): -0.566 -0.042 ----- 0.090 2.951 0.011 RESID 82 (A): -6.216 0.718 ----- -0.829 2.300 -0.360 RESID 83 (K): -2.424 -0.011 ----- 0.417 0.619 0.121 RESID 84 (E): 5.103 -0.305 ----- -0.357 -2.512 0.528 RESID 85 (D): 4.137 -0.196 ----- 1.531 -1.692 0.356 RESID 86 (Q): 1.759 -0.151 ----- 1.150 -0.785 0.579 RESID 87 (L): 1.751 -0.574 ----- 0.508 -1.857 -0.018 RESID 88 (L): 3.498 0.935 ----- 0.527 -0.612 0.507 RESID 89 (C): 3.037 0.020 ----- -1.302 3.129 0.371 RESID 90 (T): -6.795 -0.057 ----- -0.811 -0.106 -0.633 RESID 91 (D): 1.806 -0.153 ----- 0.539 0.653 -0.332 RESID 92 (C): 4.083 -0.386 ----- 2.590 3.863 0.709 RESID 93 (Y): -0.117 0.045 ----- -0.949 0.914 -0.628 RESID 94 (S): 1.817 -0.011 ----- -1.795 1.095 -0.356 RESID 95 (N): 0.912 -0.096 ----- -1.311 0.122 -0.117 RESID 96 (E): 2.915 -0.114 ----- -0.694 0.778 0.378 RESID 97 (Y): -1.089 0.650 ----- -2.350 0.278 -0.386 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 92 Average Difference: -0.263 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 99 Average Difference: 0.025 +/- 0.335 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: 1.218 ppm Count: 96 Average Difference: -0.310 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.763 ppm Count: 93 Average Difference: -0.636 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 93 Average Difference: -0.119 +/- 0.531 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.159 -2.589 RESID 2 (T): HA 4.240 4.240 4.307 -0.067 RESID 2 (T): CA 62.130 62.130 62.666 -0.536 RESID 2 (T): CB 69.250 69.250 69.287 -0.037 RESID 2 (T): H 8.090 8.090 8.071 0.019 RESID 3 (E): N 122.880 122.880 120.556 2.324 RESID 3 (E): HA 4.280 4.280 4.238 0.042 RESID 3 (E): CA 56.860 56.860 56.365 0.495 RESID 3 (E): CB 30.570 30.570 30.282 0.288 RESID 3 (E): H 8.280 8.280 8.049 0.231 RESID 4 (R): N 121.330 121.330 119.541 1.789 RESID 4 (R): HA 4.300 4.300 4.557 -0.257 RESID 4 (R): CA 55.870 55.870 55.154 0.716 RESID 4 (R): CB 31.640 31.640 30.710 0.930 RESID 4 (R): H 8.280 8.280 8.549 -0.269 RESID 5 (F): N 125.490 125.490 124.720 0.770 RESID 5 (F): HA 4.610 4.610 4.622 -0.012 RESID 5 (F): CA 56.380 56.380 56.556 -0.176 RESID 5 (F): CB 39.560 39.560 39.757 -0.197 RESID 5 (F): H 8.290 8.290 8.756 -0.466 RESID 6 (D): N 123.260 123.260 121.402 1.858 RESID 6 (D): HA 5.045 5.045 4.810 0.235 RESID 6 (D): CA 52.180 52.180 53.222 -1.042 RESID 6 (D): CB 44.210 44.210 44.417 -0.207 RESID 6 (D): H 7.940 7.940 7.639 0.301 RESID 7 (C): N 121.440 121.440 122.877 -1.437 RESID 7 (C): HA 3.960 3.960 4.455 -0.495 RESID 7 (C): CA 59.820 59.820 59.603 0.217 RESID 7 (C): CB 30.950 30.950 26.244 4.705 RESID 7 (C): H 8.700 8.700 8.617 0.083 RESID 8 (H): N 129.390 129.390 129.785 -0.395 RESID 8 (H): HA 4.200 4.200 4.208 -0.008 RESID 8 (H): CA 58.240 58.240 59.390 -1.150 RESID 8 (H): CB 29.480 29.480 30.145 -0.665 RESID 8 (H): H 9.160 9.160 9.651 -0.491 RESID 9 (H): N 118.740 118.740 117.433 1.307 RESID 9 (H): HA 4.880 4.880 4.354 0.526 RESID 9 (H): CA 58.680 58.680 57.296 1.384 RESID 9 (H): CB 31.040 31.040 30.131 0.909 RESID 9 (H): H 9.270 9.270 8.026 1.244 RESID 10 (C): N 118.600 118.600 118.512 0.088 RESID 10 (C): HA 4.600 4.600 4.301 0.299 RESID 10 (C): CA 59.600 59.600 59.497 0.103 RESID 10 (C): CB 32.330 32.330 28.092 4.238 RESID 10 (C): H 8.550 8.550 8.011 0.539 RESID 11 (N): N 116.220 116.220 116.932 -0.712 RESID 11 (N): HA 4.410 4.410 4.450 -0.040 RESID 11 (N): CA 55.640 55.640 54.378 1.262 RESID 11 (N): CB 38.200 38.200 35.806 2.394 RESID 11 (N): H 7.690 7.690 8.847 -1.157 RESID 12 (E): N 120.330 120.330 117.720 2.610 RESID 12 (E): HA 4.220 4.220 4.478 -0.258 RESID 12 (E): CA 56.700 56.700 54.760 1.940 RESID 12 (E): CB 30.910 30.910 30.924 -0.014 RESID 12 (E): H 8.210 8.210 7.723 0.487 RESID 13 (S): N 116.190 116.190 120.028 -3.838 RESID 13 (S): HA 4.060 4.060 4.355 -0.295 RESID 13 (S): CA 59.350 59.350 59.021 0.329 RESID 13 (S): CB 63.820 63.820 63.531 0.289 RESID 13 (S): H 8.520 8.520 8.673 -0.153 RESID 14 (L): N 126.060 126.060 126.808 -0.748 RESID 14 (L): HA 4.310 4.310 4.330 -0.020 RESID 14 (L): CA 54.100 54.100 55.765 -1.665 RESID 14 (L): CB 42.200 42.200 41.353 0.847 RESID 14 (L): H 8.910 8.910 7.723 1.187 RESID 15 (F): N 120.660 120.660 121.093 -0.433 RESID 15 (F): HA 4.480 4.480 4.622 -0.142 RESID 15 (F): CA 60.400 60.400 56.333 4.067 RESID 15 (F): CB 38.130 38.130 37.990 0.140 RESID 15 (F): H 7.820 7.820 8.637 -0.817 RESID 16 (G): N 114.730 114.730 110.938 3.792 RESID 16 (G): CA 45.900 45.900 45.812 0.088 RESID 16 (G): H 8.860 8.860 8.800 0.060 RESID 17 (K): N 119.580 119.580 119.774 -0.194 RESID 17 (K): HA 4.480 4.480 4.461 0.019 RESID 17 (K): CA 54.460 54.460 54.522 -0.062 RESID 17 (K): CB 35.800 35.800 33.950 1.850 RESID 17 (K): H 8.030 8.030 7.241 0.789 RESID 18 (K): N 120.330 120.330 121.576 -1.246 RESID 18 (K): HA 4.280 4.280 4.345 -0.065 RESID 18 (K): CA 56.800 56.800 57.350 -0.550 RESID 18 (K): CB 33.010 33.010 33.023 -0.013 RESID 18 (K): H 8.190 8.190 8.570 -0.380 RESID 19 (Y): N 117.500 117.500 114.195 3.305 RESID 19 (Y): HA 5.240 5.240 4.799 0.441 RESID 19 (Y): CA 55.340 55.340 56.381 -1.041 RESID 19 (Y): CB 42.850 42.850 40.222 2.628 RESID 19 (Y): H 7.610 7.610 7.926 -0.316 RESID 20 (I): N 121.430 121.430 121.838 -0.408 RESID 20 (I): HA 4.137 4.137 4.248 -0.111 RESID 20 (I): CA 60.010 60.010 60.109 -0.099 RESID 20 (I): CB 41.570 41.570 40.621 0.949 RESID 20 (I): H 9.350 9.350 8.225 1.125 RESID 21 (L): N 126.720 126.720 126.064 0.656 RESID 21 (L): HA 5.090 5.090 4.767 0.323 RESID 21 (L): CA 54.020 54.020 53.949 0.071 RESID 21 (L): CB 43.720 43.720 40.819 2.901 RESID 21 (L): H 8.530 8.530 8.502 0.028 RESID 22 (R): N 123.930 123.930 125.306 -1.376 RESID 22 (R): HA 4.440 4.440 4.554 -0.114 RESID 22 (R): CA 55.600 55.600 53.755 1.845 RESID 22 (R): CB 32.280 32.280 32.820 -0.540 RESID 22 (R): H 9.080 9.080 8.893 0.187 RESID 23 (E): N 128.500 128.500 124.900 3.600 RESID 23 (E): HA 3.840 3.840 3.991 -0.151 RESID 23 (E): CA 58.030 58.030 57.692 0.338 RESID 23 (E): CB 27.200 27.200 28.210 -1.010 RESID 23 (E): H 9.610 9.610 9.041 0.569 RESID 24 (E): N 110.300 110.300 113.183 -2.883 RESID 24 (E): HA 3.780 3.780 3.982 -0.202 RESID 24 (E): CA 58.320 58.320 57.286 1.034 RESID 24 (E): CB 28.220 28.220 28.155 0.065 RESID 24 (E): H 8.660 8.660 8.583 0.077 RESID 25 (S): N 117.700 117.700 112.829 4.871 RESID 25 (S): HA 4.890 4.890 4.778 0.112 RESID 25 (S): CA 56.540 56.540 56.274 0.266 RESID 25 (S): CB 64.720 64.720 65.178 -0.458 RESID 25 (S): H 7.900 7.900 7.911 -0.011 RESID 26 (P): HA 4.995 4.995 4.875 0.120 RESID 26 (P): CA 61.750 61.750 63.108 -1.358 RESID 26 (P): CB 32.660 32.660 31.572 1.088 RESID 27 (Y): N 118.100 118.100 123.654 -5.554 RESID 27 (Y): HA 5.910 5.910 4.983 0.927 RESID 27 (Y): CA 56.830 56.830 54.910 1.920 RESID 27 (Y): CB 42.810 42.810 42.514 0.296 RESID 27 (Y): H 9.040 9.040 8.721 0.319 RESID 28 (C): N 122.230 122.230 119.469 2.761 RESID 28 (C): HA 4.850 4.850 4.687 0.163 RESID 28 (C): CA 58.110 58.110 58.356 -0.246 RESID 28 (C): CB 30.530 30.530 29.227 1.303 RESID 28 (C): H 9.850 9.850 8.362 1.488 RESID 29 (V): N 118.200 118.200 122.116 -3.916 RESID 29 (V): HA 3.650 3.650 3.810 -0.160 RESID 29 (V): CA 67.400 67.400 66.591 0.809 RESID 29 (V): CB 31.860 31.860 31.047 0.813 RESID 29 (V): H 8.430 8.430 8.996 -0.566 RESID 30 (V): N 119.570 119.570 118.421 1.149 RESID 30 (V): HA 3.860 3.860 3.639 0.221 RESID 30 (V): CA 66.450 66.450 66.187 0.263 RESID 30 (V): CB 31.540 31.540 30.444 1.096 RESID 30 (V): H 7.700 7.700 7.978 -0.278 RESID 31 (C): N 125.890 125.890 119.590 6.300 RESID 31 (C): HA 3.830 3.830 3.906 -0.076 RESID 31 (C): CA 65.850 65.850 64.337 1.513 RESID 31 (C): CB 29.510 29.510 25.518 3.992 RESID 31 (C): H 9.050 9.050 7.656 1.394 RESID 32 (F): N 119.000 119.000 119.393 -0.393 RESID 32 (F): HA 3.780 3.780 3.702 0.078 RESID 32 (F): CA 62.610 62.610 61.770 0.840 RESID 32 (F): CB 39.920 39.920 39.040 0.880 RESID 32 (F): H 9.080 9.080 7.897 1.183 RESID 33 (E): N 117.470 117.470 118.336 -0.866 RESID 33 (E): HA 3.760 3.760 4.055 -0.295 RESID 33 (E): CA 59.210 59.210 59.486 -0.276 RESID 33 (E): CB 29.480 29.480 29.210 0.270 RESID 33 (E): H 8.510 8.510 8.487 0.023 RESID 34 (T): N 114.140 114.140 116.271 -2.131 RESID 34 (T): HA 3.730 3.730 3.911 -0.181 RESID 34 (T): CA 65.890 65.890 66.284 -0.394 RESID 34 (T): CB 69.210 69.210 68.722 0.488 RESID 34 (T): H 7.880 7.880 8.344 -0.464 RESID 35 (L): N 117.980 117.980 118.637 -0.657 RESID 35 (L): HA 3.650 3.650 3.966 -0.316 RESID 35 (L): CA 56.860 56.860 57.205 -0.345 RESID 35 (L): CB 41.870 41.870 41.768 0.102 RESID 35 (L): H 7.660 7.660 7.775 -0.115 RESID 36 (F): N 113.900 113.900 113.929 -0.029 RESID 36 (F): HA 4.597 4.597 4.434 0.163 RESID 36 (F): CA 56.860 56.860 56.333 0.527 RESID 36 (F): CB 40.570 40.570 38.229 2.341 RESID 36 (F): H 7.730 7.730 6.700 1.030 RESID 37 (A): N 121.920 121.920 123.339 -1.419 RESID 37 (A): HA 4.070 4.070 4.068 0.002 RESID 37 (A): CA 52.900 52.900 52.529 0.372 RESID 37 (A): CB 19.770 19.770 19.625 0.145 RESID 37 (A): H 7.090 7.090 7.899 -0.809 RESID 38 (N): N 119.230 119.230 119.350 -0.120 RESID 38 (N): HA 4.450 4.450 4.703 -0.253 RESID 38 (N): CA 52.850 52.850 52.469 0.381 RESID 38 (N): CB 38.950 38.950 40.238 -1.288 RESID 38 (N): H 8.790 8.790 8.289 0.501 RESID 39 (T): N 116.330 116.330 115.673 0.657 RESID 39 (T): HA 3.990 3.990 4.297 -0.307 RESID 39 (T): CA 62.130 62.130 62.590 -0.460 RESID 39 (T): CB 69.920 69.920 69.760 0.160 RESID 39 (T): H 8.540 8.540 8.280 0.260 RESID 40 (C): N 126.950 126.950 128.258 -1.308 RESID 40 (C): HA 4.300 4.300 4.439 -0.139 RESID 40 (C): CA 58.350 58.350 57.216 1.134 RESID 40 (C): CB 31.600 31.600 26.593 5.007 RESID 40 (C): H 7.940 7.940 8.550 -0.610 RESID 41 (E): N 130.560 130.560 127.601 2.959 RESID 41 (E): HA 3.690 3.690 3.840 -0.150 RESID 41 (E): CA 58.600 58.600 59.124 -0.524 RESID 41 (E): CB 30.460 30.460 29.420 1.040 RESID 41 (E): H 8.810 8.810 8.672 0.138 RESID 42 (E): N 119.680 119.680 118.293 1.387 RESID 42 (E): HA 4.570 4.570 4.338 0.232 RESID 42 (E): CA 58.000 58.000 58.116 -0.116 RESID 42 (E): CB 31.680 31.680 30.578 1.102 RESID 42 (E): H 8.500 8.500 8.095 0.405 RESID 43 (C): N 115.600 115.600 116.397 -0.797 RESID 43 (C): HA 5.010 5.010 4.555 0.455 RESID 43 (C): CA 58.810 58.810 60.157 -1.347 RESID 43 (C): CB 31.580 31.580 29.216 2.364 RESID 43 (C): H 8.120 8.120 7.968 0.152 RESID 44 (G): N 112.100 112.100 107.159 4.941 RESID 44 (G): CA 46.420 46.420 45.283 1.137 RESID 44 (G): H 7.900 7.900 8.568 -0.668 RESID 45 (K): N 121.210 121.210 121.500 -0.290 RESID 45 (K): HA 4.840 4.840 4.748 0.092 RESID 45 (K): CA 54.360 54.360 52.749 1.611 RESID 45 (K): CB 32.430 32.430 32.356 0.074 RESID 45 (K): H 8.180 8.180 7.917 0.263 RESID 46 (P): HA 4.477 4.477 4.598 -0.121 RESID 46 (P): CA 62.700 62.700 63.044 -0.344 RESID 46 (P): CB 32.490 32.490 31.993 0.497 RESID 47 (I): N 125.280 125.280 123.153 2.127 RESID 47 (I): HA 3.830 3.830 4.318 -0.488 RESID 47 (I): CA 61.040 61.040 60.739 0.301 RESID 47 (I): CB 37.440 37.440 37.761 -0.321 RESID 47 (I): H 8.540 8.540 8.882 -0.342 RESID 48 (G): N 114.120 114.120 114.040 0.080 RESID 48 (G): CA 45.240 45.240 45.091 0.149 RESID 48 (G): H 8.660 8.660 8.590 0.070 RESID 49 (C): N 117.140 117.140 122.467 -5.327 RESID 49 (C): HA 4.280 4.280 4.361 -0.081 RESID 49 (C): CA 60.880 60.880 59.418 1.462 RESID 49 (C): CB 27.650 27.650 27.857 -0.207 RESID 49 (C): H 9.210 9.210 9.482 -0.272 RESID 50 (D): N 119.300 119.300 120.097 -0.797 RESID 50 (D): HA 4.620 4.620 4.592 0.028 RESID 50 (D): CA 54.160 54.160 56.221 -2.061 RESID 50 (D): CB 40.380 40.380 40.863 -0.483 RESID 50 (D): H 8.800 8.800 8.106 0.694 RESID 51 (C): N 118.150 118.150 117.613 0.537 RESID 51 (C): HA 4.620 4.620 4.774 -0.154 RESID 51 (C): CA 58.030 58.030 56.807 1.223 RESID 51 (C): CB 30.090 30.090 31.284 -1.194 RESID 51 (C): H 7.590 7.590 7.557 0.033 RESID 52 (K): N 123.800 123.800 121.804 1.996 RESID 52 (K): HA 4.180 4.180 4.292 -0.112 RESID 52 (K): CA 57.240 57.240 56.697 0.543 RESID 52 (K): CB 33.030 33.030 31.915 1.115 RESID 52 (K): H 8.600 8.600 8.426 0.174 RESID 53 (D): N 124.900 124.900 123.823 1.077 RESID 53 (D): HA 4.230 4.230 4.781 -0.551 RESID 53 (D): CA 53.130 53.130 52.828 0.302 RESID 53 (D): CB 42.230 42.230 41.435 0.795 RESID 53 (D): H 8.250 8.250 8.456 -0.206 RESID 54 (L): N 130.160 130.160 126.235 3.925 RESID 54 (L): HA 4.440 4.440 4.702 -0.262 RESID 54 (L): CA 53.340 53.340 55.120 -1.780 RESID 54 (L): CB 41.170 41.170 43.475 -2.305 RESID 54 (L): H 8.670 8.670 8.971 -0.301 RESID 55 (S): N 113.820 113.820 121.749 -7.929 RESID 55 (S): HA 5.580 5.580 5.136 0.444 RESID 55 (S): CA 55.850 55.850 56.073 -0.223 RESID 55 (S): CB 67.300 67.300 64.274 3.026 RESID 55 (S): H 8.160 8.160 8.546 -0.386 RESID 56 (Y): N 122.610 122.610 125.924 -3.314 RESID 56 (Y): HA 4.620 4.620 4.618 0.002 RESID 56 (Y): CA 58.810 58.810 58.716 0.094 RESID 56 (Y): CB 41.000 41.000 42.256 -1.256 RESID 56 (Y): H 8.450 8.450 8.788 -0.338 RESID 57 (K): N 126.020 126.020 129.061 -3.041 RESID 57 (K): HA 3.470 3.470 3.920 -0.450 RESID 57 (K): CA 58.100 58.100 57.126 0.974 RESID 57 (K): CB 29.480 29.480 32.148 -2.668 RESID 57 (K): H 8.920 8.920 8.595 0.325 RESID 58 (D): HA 3.830 3.830 4.203 -0.373 RESID 58 (D): CA 54.900 54.900 55.311 -0.411 RESID 58 (D): CB 40.080 40.080 40.499 -0.419 RESID 58 (D): H 8.400 8.400 8.624 -0.224 RESID 59 (R): N 121.190 121.190 116.068 5.122 RESID 59 (R): HA 4.250 4.250 4.477 -0.227 RESID 59 (R): CA 55.580 55.580 54.167 1.413 RESID 59 (R): CB 33.460 33.460 33.544 -0.084 RESID 59 (R): H 7.980 7.980 7.332 0.648 RESID 60 (H): N 118.420 118.420 117.672 0.748 RESID 60 (H): HA 5.270 5.270 5.649 -0.379 RESID 60 (H): CA 55.010 55.010 55.128 -0.118 RESID 60 (H): CB 32.380 32.380 33.331 -0.951 RESID 60 (H): H 8.350 8.350 8.101 0.249 RESID 61 (W): N 119.990 119.990 118.274 1.716 RESID 61 (W): HA 5.930 5.930 4.793 1.137 RESID 61 (W): CA 57.400 57.400 57.124 0.276 RESID 61 (W): CB 35.380 35.380 34.256 1.124 RESID 61 (W): H 9.310 9.310 9.281 0.029 RESID 62 (H): N 117.270 117.270 120.463 -3.193 RESID 62 (H): HA 4.600 4.600 4.931 -0.331 RESID 62 (H): CA 59.210 59.210 56.922 2.288 RESID 62 (H): CB 31.200 31.200 30.408 0.792 RESID 62 (H): H 8.430 8.430 9.081 -0.651 RESID 63 (E): N 124.640 124.640 127.746 -3.106 RESID 63 (E): HA 3.827 3.827 3.984 -0.157 RESID 63 (E): CA 61.020 61.020 59.477 1.543 RESID 63 (E): CB 30.310 30.310 29.503 0.807 RESID 63 (E): H 9.040 9.040 8.679 0.361 RESID 64 (A): N 117.050 117.050 117.531 -0.481 RESID 64 (A): HA 4.230 4.230 4.307 -0.077 RESID 64 (A): CA 54.000 54.000 53.034 0.966 RESID 64 (A): CB 18.880 18.880 19.091 -0.211 RESID 64 (A): H 8.680 8.680 8.170 0.510 RESID 65 (C): N 115.380 115.380 116.600 -1.220 RESID 65 (C): HA 4.295 4.295 4.015 0.280 RESID 65 (C): CA 59.850 59.850 60.200 -0.350 RESID 65 (C): CB 32.840 32.840 26.884 5.956 RESID 65 (C): H 7.490 7.490 8.104 -0.614 RESID 66 (F): N 122.020 122.020 123.217 -1.197 RESID 66 (F): HA 3.890 3.890 3.927 -0.037 RESID 66 (F): CA 57.010 57.010 58.535 -1.525 RESID 66 (F): CB 38.070 38.070 38.141 -0.071 RESID 66 (F): H 7.110 7.110 7.656 -0.546 RESID 67 (H): N 121.280 121.280 121.997 -0.717 RESID 67 (H): HA 4.720 4.720 5.299 -0.579 RESID 67 (H): CA 52.730 52.730 52.741 -0.011 RESID 67 (H): CB 32.230 32.230 30.823 1.407 RESID 67 (H): H 7.380 7.380 7.974 -0.594 RESID 68 (C): N 121.590 121.590 118.764 2.826 RESID 68 (C): HA 3.960 3.960 4.923 -0.963 RESID 68 (C): CA 59.790 59.790 57.894 1.896 RESID 68 (C): CB 31.200 31.200 29.568 1.632 RESID 68 (C): H 8.530 8.530 8.291 0.239 RESID 69 (S): N 126.530 126.530 120.640 5.890 RESID 69 (S): HA 4.310 4.310 4.115 0.195 RESID 69 (S): CA 61.760 61.760 60.698 1.062 RESID 69 (S): CB 64.040 64.040 63.065 0.975 RESID 69 (S): H 9.460 9.460 8.721 0.739 RESID 70 (Q): N 122.370 122.370 119.086 3.284 RESID 70 (Q): HA 4.510 4.510 4.345 0.165 RESID 70 (Q): CA 57.840 57.840 57.063 0.777 RESID 70 (Q): CB 30.430 30.430 29.578 0.852 RESID 70 (Q): H 8.980 8.980 8.040 0.940 RESID 71 (C): N 118.860 118.860 116.342 2.518 RESID 71 (C): HA 4.720 4.720 4.775 -0.055 RESID 71 (C): CA 59.770 59.770 58.168 1.602 RESID 71 (C): CB 31.910 31.910 27.887 4.024 RESID 71 (C): H 8.220 8.220 7.745 0.475 RESID 72 (R): N 114.380 114.380 118.784 -4.404 RESID 72 (R): HA 3.965 3.965 3.813 0.152 RESID 72 (R): CA 58.030 58.030 57.282 0.748 RESID 72 (R): CB 27.720 27.720 28.548 -0.828 RESID 72 (R): H 7.380 7.380 7.821 -0.441 RESID 73 (N): N 121.480 121.480 115.690 5.790 RESID 73 (N): HA 4.630 4.630 4.658 -0.028 RESID 73 (N): CA 54.110 54.110 54.157 -0.047 RESID 73 (N): CB 38.870 38.870 39.584 -0.714 RESID 73 (N): H 8.722 8.722 8.176 0.546 RESID 74 (S): N 114.710 114.710 117.705 -2.995 RESID 74 (S): HA 4.060 4.060 4.814 -0.754 RESID 74 (S): CA 59.357 59.357 58.101 1.256 RESID 74 (S): CB 63.300 63.300 62.677 0.623 RESID 74 (S): H 8.690 8.690 8.506 0.184 RESID 75 (L): N 125.757 125.757 127.233 -1.476 RESID 75 (L): HA 4.280 4.280 4.378 -0.098 RESID 75 (L): CA 53.510 53.510 54.839 -1.329 RESID 75 (L): CB 42.200 42.200 42.206 -0.006 RESID 75 (L): H 7.970 7.970 7.993 -0.023 RESID 76 (V): N 120.860 120.860 123.637 -2.777 RESID 76 (V): HA 3.570 3.570 3.863 -0.293 RESID 76 (V): CA 65.420 65.420 60.819 4.601 RESID 76 (V): CB 31.540 31.540 35.738 -4.198 RESID 76 (V): H 7.830 7.830 7.926 -0.096 RESID 77 (D): N 122.360 122.360 122.574 -0.214 RESID 77 (D): HA 4.230 4.230 4.498 -0.268 RESID 77 (D): CA 56.200 56.200 55.743 0.457 RESID 77 (D): CB 39.380 39.380 40.951 -1.571 RESID 77 (D): H 8.910 8.910 8.424 0.486 RESID 78 (K): N 118.100 118.100 118.409 -0.309 RESID 78 (K): HA 4.870 4.870 4.637 0.233 RESID 78 (K): CA 56.960 56.960 53.715 3.245 RESID 78 (K): CB 34.680 34.680 33.748 0.932 RESID 78 (K): H 7.660 7.660 7.622 0.038 RESID 79 (P): HA 4.460 4.460 4.231 0.229 RESID 79 (P): CA 62.520 62.520 62.943 -0.423 RESID 79 (P): CB 32.160 32.160 31.868 0.292 RESID 80 (F): N 114.050 114.050 117.061 -3.011 RESID 80 (F): HA 4.910 4.910 5.066 -0.156 RESID 80 (F): CA 56.060 56.060 55.084 0.976 RESID 80 (F): CB 42.410 42.410 41.942 0.468 RESID 80 (F): H 7.510 7.510 7.199 0.311 RESID 81 (A): N 123.290 123.290 123.810 -0.520 RESID 81 (A): HA 4.310 4.310 4.345 -0.035 RESID 81 (A): CA 50.450 50.450 50.380 0.070 RESID 81 (A): CB 21.920 21.920 18.925 2.995 RESID 81 (A): H 9.030 9.030 8.963 0.067 RESID 82 (A): N 122.490 122.490 129.103 -6.613 RESID 82 (A): HA 5.110 5.110 4.382 0.728 RESID 82 (A): CA 51.100 51.100 51.744 -0.644 RESID 82 (A): CB 21.130 21.130 18.821 2.309 RESID 82 (A): H 8.240 8.240 8.622 -0.382 RESID 83 (K): N 123.580 123.580 126.021 -2.441 RESID 83 (K): HA 4.490 4.490 4.537 -0.047 RESID 83 (K): CA 55.800 55.800 55.305 0.495 RESID 83 (K): CB 34.720 34.720 34.144 0.576 RESID 83 (K): H 8.400 8.400 8.209 0.191 RESID 84 (E): N 125.470 125.470 120.319 5.151 RESID 84 (E): HA 3.820 3.820 4.124 -0.304 RESID 84 (E): CA 58.620 58.620 58.967 -0.347 RESID 84 (E): CB 27.210 27.210 29.724 -2.514 RESID 84 (E): H 9.320 9.320 8.806 0.514 RESID 85 (D): N 118.550 118.550 114.501 4.049 RESID 85 (D): HA 4.600 4.600 4.792 -0.192 RESID 85 (D): CA 55.400 55.400 53.885 1.515 RESID 85 (D): CB 40.400 40.400 42.159 -1.759 RESID 85 (D): H 8.730 8.730 8.377 0.353 RESID 86 (Q): N 119.050 119.050 117.385 1.665 RESID 86 (Q): HA 4.540 4.540 4.690 -0.150 RESID 86 (Q): CA 55.100 55.100 54.009 1.091 RESID 86 (Q): CB 31.110 31.110 32.012 -0.902 RESID 86 (Q): H 8.170 8.170 7.584 0.586 RESID 87 (L): N 123.110 123.110 121.284 1.826 RESID 87 (L): HA 4.620 4.620 5.197 -0.577 RESID 87 (L): CA 54.520 54.520 54.009 0.511 RESID 87 (L): CB 42.700 42.700 44.598 -1.898 RESID 87 (L): H 8.490 8.490 8.504 -0.014 RESID 88 (L): N 123.690 123.690 120.086 3.604 RESID 88 (L): HA 5.880 5.880 4.947 0.933 RESID 88 (L): CA 53.340 53.340 52.810 0.529 RESID 88 (L): CB 47.190 47.190 47.814 -0.624 RESID 88 (L): H 8.930 8.930 8.374 0.556 RESID 89 (C): N 122.270 122.270 118.490 3.780 RESID 89 (C): HA 4.780 4.780 4.779 0.001 RESID 89 (C): CA 57.640 57.640 59.038 -1.398 RESID 89 (C): CB 30.940 30.940 27.664 3.276 RESID 89 (C): H 9.430 9.430 9.069 0.361 RESID 90 (T): N 110.620 110.620 116.825 -6.205 RESID 90 (T): HA 3.900 3.900 3.968 -0.068 RESID 90 (T): CA 65.460 65.460 65.916 -0.456 RESID 90 (T): CB 68.670 68.670 68.921 -0.251 RESID 90 (T): H 8.410 8.410 9.069 -0.659 RESID 91 (D): N 123.470 123.470 121.108 2.362 RESID 91 (D): HA 4.490 4.490 4.635 -0.145 RESID 91 (D): CA 57.810 57.810 57.108 0.702 RESID 91 (D): CB 41.160 41.160 40.455 0.705 RESID 91 (D): H 8.150 8.150 8.425 -0.275 RESID 92 (C): N 123.800 123.800 119.699 4.101 RESID 92 (C): HA 3.970 3.970 4.243 -0.273 RESID 92 (C): CA 64.100 64.100 61.308 2.792 RESID 92 (C): CB 30.090 30.090 25.629 4.461 RESID 92 (C): H 8.580 8.580 7.951 0.629 RESID 93 (Y): N 120.730 120.730 120.854 -0.124 RESID 93 (Y): HA 4.140 4.140 4.064 0.076 RESID 93 (Y): CA 60.380 60.380 61.292 -0.912 RESID 93 (Y): CB 39.300 39.300 38.291 1.009 RESID 93 (Y): H 8.540 8.540 9.116 -0.576 RESID 94 (S): N 115.010 115.010 112.913 2.097 RESID 94 (S): HA 4.220 4.220 4.228 -0.008 RESID 94 (S): CA 59.300 59.300 60.907 -1.607 RESID 94 (S): CB 63.660 63.660 62.521 1.139 RESID 94 (S): H 7.750 7.750 8.065 -0.315 RESID 95 (N): N 119.820 119.820 119.878 -0.058 RESID 95 (N): HA 4.510 4.510 4.615 -0.105 RESID 95 (N): CA 53.880 53.880 55.485 -1.605 RESID 95 (N): CB 39.300 39.300 38.996 0.304 RESID 95 (N): H 7.780 7.780 7.981 -0.201 RESID 96 (E): N 119.820 119.820 117.180 2.640 RESID 96 (E): HA 4.096 4.096 4.236 -0.140 RESID 96 (E): CA 56.910 56.910 56.829 0.081 RESID 96 (E): CB 30.220 30.220 29.521 0.699 RESID 96 (E): H 7.950 7.950 7.785 0.165 RESID 97 (Y): N 120.370 120.370 121.509 -1.139 RESID 97 (Y): HA 4.620 4.620 3.974 0.645 RESID 97 (Y): CA 57.700 57.700 59.844 -2.144 RESID 97 (Y): CB 38.710 38.710 38.189 0.521 RESID 97 (Y): H 8.070 8.070 8.501 -0.431 N HA C CA CB H RESID 3 (E): 2.324 0.042 ----- 0.495 0.288 0.231 RESID 4 (R): 1.789 -0.257 ----- 0.716 0.930 -0.269 RESID 5 (F): 0.770 -0.012 ----- -0.176 -0.197 -0.466 RESID 6 (D): 1.858 0.235 ----- -1.042 -0.207 0.301 RESID 7 (C): -1.437 -0.495 ----- 0.217 4.705 0.083 RESID 8 (H): -0.395 -0.008 ----- -1.150 -0.665 -0.491 RESID 9 (H): 1.307 0.526 ----- 1.384 0.909 1.244 RESID 10 (C): 0.088 0.299 ----- 0.103 4.238 0.539 RESID 11 (N): -0.712 -0.040 ----- 1.262 2.394 -1.157 RESID 12 (E): 2.610 -0.258 ----- 1.940 -0.014 0.487 RESID 13 (S): -3.838 -0.295 ----- 0.329 0.289 -0.153 RESID 14 (L): -0.748 -0.020 ----- -1.665 0.847 1.187 RESID 15 (F): -0.433 -0.142 ----- 4.067 0.140 -0.817 RESID 16 (G): 3.792 ----- ----- 0.088 ----- 0.060 RESID 17 (K): -0.194 0.019 ----- -0.062 1.850 0.789 RESID 18 (K): -1.246 -0.065 ----- -0.550 -0.013 -0.380 RESID 19 (Y): 3.305 0.441 ----- -1.041 2.628 -0.316 RESID 20 (I): -0.408 -0.111 ----- -0.099 0.949 1.125 RESID 21 (L): 0.656 0.323 ----- 0.071 2.901 0.028 RESID 22 (R): -1.376 -0.114 ----- 1.845 -0.540 0.187 RESID 23 (E): 3.600 -0.151 ----- 0.338 -1.010 0.569 RESID 24 (E): -2.883 -0.202 ----- 1.034 0.065 0.077 RESID 25 (S): 4.871 0.112 ----- 0.266 -0.458 -0.011 RESID 26 (P): ----- 0.120 ----- -1.358 1.088 ----- RESID 27 (Y): -5.554 0.927 ----- 1.920 0.296 0.319 RESID 28 (C): 2.761 0.163 ----- -0.246 1.303 1.488 RESID 29 (V): -3.916 -0.160 ----- 0.809 0.813 -0.566 RESID 30 (V): 1.149 0.221 ----- 0.263 1.096 -0.278 RESID 31 (C): 6.300 -0.076 ----- 1.513 3.992 1.394 RESID 32 (F): -0.393 0.078 ----- 0.840 0.880 1.183 RESID 33 (E): -0.866 -0.295 ----- -0.276 0.270 0.023 RESID 34 (T): -2.131 -0.181 ----- -0.394 0.488 -0.464 RESID 35 (L): -0.657 -0.316 ----- -0.345 0.102 -0.115 RESID 36 (F): -0.029 0.163 ----- 0.527 2.341 1.030 RESID 37 (A): -1.419 0.002 ----- 0.372 0.145 -0.809 RESID 38 (N): -0.120 -0.253 ----- 0.381 -1.288 0.501 RESID 39 (T): 0.657 -0.307 ----- -0.460 0.160 0.260 RESID 40 (C): -1.308 -0.139 ----- 1.134 5.007 -0.610 RESID 41 (E): 2.959 -0.150 ----- -0.524 1.040 0.138 RESID 42 (E): 1.387 0.232 ----- -0.116 1.102 0.405 RESID 43 (C): -0.797 0.455 ----- -1.347 2.364 0.152 RESID 44 (G): 4.941 ----- ----- 1.137 ----- -0.668 RESID 45 (K): -0.290 0.092 ----- 1.611 0.074 0.263 RESID 46 (P): ----- -0.121 ----- -0.344 0.497 ----- RESID 47 (I): 2.127 -0.488 ----- 0.301 -0.321 -0.342 RESID 48 (G): 0.080 ----- ----- 0.149 ----- 0.070 RESID 49 (C): -5.327 -0.081 ----- 1.462 -0.207 -0.272 RESID 50 (D): -0.797 0.028 ----- -2.061 -0.483 0.694 RESID 51 (C): 0.537 -0.154 ----- 1.223 -1.194 0.033 RESID 52 (K): 1.996 -0.112 ----- 0.543 1.115 0.174 RESID 53 (D): 1.077 -0.551 ----- 0.302 0.795 -0.206 RESID 54 (L): 3.925 -0.262 ----- -1.780 -2.305 -0.301 RESID 55 (S): -7.929 0.444 ----- -0.223 3.026 -0.386 RESID 56 (Y): -3.314 0.002 ----- 0.094 -1.256 -0.338 RESID 57 (K): -3.041 -0.450 ----- 0.974 -2.668 0.325 RESID 58 (D): ----- -0.373 ----- -0.411 -0.419 -0.224 RESID 59 (R): 5.122 -0.227 ----- 1.413 -0.084 0.648 RESID 60 (H): 0.748 -0.379 ----- -0.118 -0.951 0.249 RESID 61 (W): 1.716 1.137 ----- 0.276 1.124 0.029 RESID 62 (H): -3.193 -0.331 ----- 2.288 0.792 -0.651 RESID 63 (E): -3.106 -0.157 ----- 1.543 0.807 0.361 RESID 64 (A): -0.481 -0.077 ----- 0.966 -0.211 0.510 RESID 65 (C): -1.220 0.280 ----- -0.350 5.956 -0.614 RESID 66 (F): -1.197 -0.037 ----- -1.525 -0.071 -0.546 RESID 67 (H): -0.717 -0.579 ----- -0.011 1.407 -0.594 RESID 68 (C): 2.826 -0.963 ----- 1.896 1.632 0.239 RESID 69 (S): 5.890 0.195 ----- 1.062 0.975 0.739 RESID 70 (Q): 3.284 0.165 ----- 0.777 0.852 0.940 RESID 71 (C): 2.518 -0.055 ----- 1.602 4.024 0.475 RESID 72 (R): -4.404 0.152 ----- 0.748 -0.828 -0.441 RESID 73 (N): 5.790 -0.028 ----- -0.047 -0.714 0.546 RESID 74 (S): -2.995 -0.754 ----- 1.256 0.623 0.184 RESID 75 (L): -1.476 -0.098 ----- -1.329 -0.006 -0.023 RESID 76 (V): -2.777 -0.293 ----- 4.601 -4.198 -0.096 RESID 77 (D): -0.214 -0.268 ----- 0.457 -1.571 0.486 RESID 78 (K): -0.309 0.233 ----- 3.245 0.932 0.038 RESID 79 (P): ----- 0.229 ----- -0.423 0.292 ----- RESID 80 (F): -3.011 -0.156 ----- 0.976 0.468 0.311 RESID 81 (A): -0.520 -0.035 ----- 0.070 2.995 0.067 RESID 82 (A): -6.613 0.728 ----- -0.644 2.309 -0.382 RESID 83 (K): -2.441 -0.047 ----- 0.495 0.576 0.191 RESID 84 (E): 5.151 -0.304 ----- -0.347 -2.514 0.514 RESID 85 (D): 4.049 -0.192 ----- 1.515 -1.759 0.353 RESID 86 (Q): 1.665 -0.150 ----- 1.091 -0.902 0.586 RESID 87 (L): 1.826 -0.577 ----- 0.511 -1.898 -0.014 RESID 88 (L): 3.604 0.933 ----- 0.529 -0.624 0.556 RESID 89 (C): 3.780 0.001 ----- -1.398 3.276 0.361 RESID 90 (T): -6.205 -0.068 ----- -0.456 -0.251 -0.659 RESID 91 (D): 2.362 -0.145 ----- 0.702 0.705 -0.275 RESID 92 (C): 4.101 -0.273 ----- 2.792 4.461 0.629 RESID 93 (Y): -0.124 0.076 ----- -0.912 1.009 -0.576 RESID 94 (S): 2.097 -0.008 ----- -1.607 1.139 -0.315 RESID 95 (N): -0.058 -0.105 ----- -1.605 0.304 -0.201 RESID 96 (E): 2.640 -0.140 ----- 0.081 0.699 0.165 RESID 97 (Y): -1.139 0.645 ----- -2.144 0.521 -0.431 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 92 Average Difference: -0.214 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 99 Average Difference: 0.020 +/- 0.336 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: 1.253 ppm Count: 96 Average Difference: -0.328 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.817 ppm Count: 93 Average Difference: -0.636 +/- 1.711 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 93 Average Difference: -0.098 +/- 0.535 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.856 -2.286 RESID 2 (T): HA 4.240 4.240 4.315 -0.075 RESID 2 (T): CA 62.130 62.130 62.463 -0.333 RESID 2 (T): CB 69.250 69.250 68.995 0.256 RESID 2 (T): H 8.090 8.090 8.072 0.018 RESID 3 (E): N 122.880 122.880 120.497 2.383 RESID 3 (E): HA 4.280 4.280 4.218 0.062 RESID 3 (E): CA 56.860 56.860 56.483 0.376 RESID 3 (E): CB 30.570 30.570 30.255 0.315 RESID 3 (E): H 8.280 8.280 8.075 0.205 RESID 4 (R): N 121.330 121.330 119.412 1.918 RESID 4 (R): HA 4.300 4.300 4.560 -0.260 RESID 4 (R): CA 55.870 55.870 55.139 0.731 RESID 4 (R): CB 31.640 31.640 30.713 0.927 RESID 4 (R): H 8.280 8.280 8.552 -0.272 RESID 5 (F): N 125.490 125.490 125.383 0.107 RESID 5 (F): HA 4.610 4.610 4.543 0.067 RESID 5 (F): CA 56.380 56.380 56.237 0.143 RESID 5 (F): CB 39.560 39.560 39.395 0.165 RESID 5 (F): H 8.290 8.290 8.781 -0.491 RESID 6 (D): N 123.260 123.260 121.663 1.597 RESID 6 (D): HA 5.045 5.045 4.815 0.230 RESID 6 (D): CA 52.180 52.180 53.143 -0.963 RESID 6 (D): CB 44.210 44.210 44.977 -0.767 RESID 6 (D): H 7.940 7.940 7.598 0.342 RESID 7 (C): N 121.440 121.440 122.881 -1.441 RESID 7 (C): HA 3.960 3.960 4.405 -0.445 RESID 7 (C): CA 59.820 59.820 59.514 0.306 RESID 7 (C): CB 30.950 30.950 26.289 4.661 RESID 7 (C): H 8.700 8.700 8.659 0.041 RESID 8 (H): N 129.390 129.390 129.918 -0.528 RESID 8 (H): HA 4.200 4.200 4.217 -0.017 RESID 8 (H): CA 58.240 58.240 59.651 -1.411 RESID 8 (H): CB 29.480 29.480 30.093 -0.613 RESID 8 (H): H 9.160 9.160 9.628 -0.468 RESID 9 (H): N 118.740 118.740 117.601 1.139 RESID 9 (H): HA 4.880 4.880 4.449 0.431 RESID 9 (H): CA 58.680 58.680 57.175 1.506 RESID 9 (H): CB 31.040 31.040 30.388 0.652 RESID 9 (H): H 9.270 9.270 8.043 1.227 RESID 10 (C): N 118.600 118.600 117.080 1.520 RESID 10 (C): HA 4.600 4.600 4.422 0.178 RESID 10 (C): CA 59.600 59.600 58.999 0.601 RESID 10 (C): CB 32.330 32.330 27.829 4.501 RESID 10 (C): H 8.550 8.550 7.797 0.753 RESID 11 (N): N 116.220 116.220 118.169 -1.949 RESID 11 (N): HA 4.410 4.410 4.399 0.011 RESID 11 (N): CA 55.640 55.640 54.422 1.218 RESID 11 (N): CB 38.200 38.200 37.267 0.934 RESID 11 (N): H 7.690 7.690 8.645 -0.955 RESID 12 (E): N 120.330 120.330 117.056 3.274 RESID 12 (E): HA 4.220 4.220 4.467 -0.247 RESID 12 (E): CA 56.700 56.700 55.160 1.540 RESID 12 (E): CB 30.910 30.910 30.799 0.111 RESID 12 (E): H 8.210 8.210 7.786 0.424 RESID 13 (S): N 116.190 116.190 119.762 -3.572 RESID 13 (S): HA 4.060 4.060 4.500 -0.440 RESID 13 (S): CA 59.350 59.350 58.812 0.538 RESID 13 (S): CB 63.820 63.820 63.473 0.347 RESID 13 (S): H 8.520 8.520 8.696 -0.176 RESID 14 (L): N 126.060 126.060 124.635 1.425 RESID 14 (L): HA 4.310 4.310 4.345 -0.035 RESID 14 (L): CA 54.100 54.100 55.788 -1.688 RESID 14 (L): CB 42.200 42.200 41.322 0.878 RESID 14 (L): H 8.910 8.910 7.722 1.188 RESID 15 (F): N 120.660 120.660 121.358 -0.698 RESID 15 (F): HA 4.480 4.480 4.605 -0.125 RESID 15 (F): CA 60.400 60.400 56.148 4.253 RESID 15 (F): CB 38.130 38.130 37.734 0.396 RESID 15 (F): H 7.820 7.820 8.700 -0.880 RESID 16 (G): N 114.730 114.730 110.351 4.379 RESID 16 (G): CA 45.900 45.900 45.958 -0.058 RESID 16 (G): H 8.860 8.860 8.527 0.333 RESID 17 (K): N 119.580 119.580 120.185 -0.605 RESID 17 (K): HA 4.480 4.480 4.511 -0.031 RESID 17 (K): CA 54.460 54.460 54.444 0.016 RESID 17 (K): CB 35.800 35.800 34.303 1.497 RESID 17 (K): H 8.030 8.030 7.233 0.797 RESID 18 (K): N 120.330 120.330 122.195 -1.865 RESID 18 (K): HA 4.280 4.280 4.312 -0.032 RESID 18 (K): CA 56.800 56.800 57.443 -0.643 RESID 18 (K): CB 33.010 33.010 32.758 0.252 RESID 18 (K): H 8.190 8.190 8.460 -0.270 RESID 19 (Y): N 117.500 117.500 115.302 2.198 RESID 19 (Y): HA 5.240 5.240 4.844 0.396 RESID 19 (Y): CA 55.340 55.340 56.313 -0.973 RESID 19 (Y): CB 42.850 42.850 40.308 2.542 RESID 19 (Y): H 7.610 7.610 7.896 -0.286 RESID 20 (I): N 121.430 121.430 121.886 -0.456 RESID 20 (I): HA 4.137 4.137 4.250 -0.113 RESID 20 (I): CA 60.010 60.010 60.135 -0.125 RESID 20 (I): CB 41.570 41.570 40.598 0.972 RESID 20 (I): H 9.350 9.350 8.245 1.105 RESID 21 (L): N 126.720 126.720 126.161 0.559 RESID 21 (L): HA 5.090 5.090 4.755 0.335 RESID 21 (L): CA 54.020 54.020 53.950 0.070 RESID 21 (L): CB 43.720 43.720 40.759 2.961 RESID 21 (L): H 8.530 8.530 8.515 0.015 RESID 22 (R): N 123.930 123.930 125.441 -1.511 RESID 22 (R): HA 4.440 4.440 4.531 -0.091 RESID 22 (R): CA 55.600 55.600 54.194 1.406 RESID 22 (R): CB 32.280 32.280 32.627 -0.347 RESID 22 (R): H 9.080 9.080 8.863 0.217 RESID 23 (E): N 128.500 128.500 124.744 3.756 RESID 23 (E): HA 3.840 3.840 3.950 -0.110 RESID 23 (E): CA 58.030 58.030 57.706 0.324 RESID 23 (E): CB 27.200 27.200 27.864 -0.664 RESID 23 (E): H 9.610 9.610 9.018 0.592 RESID 24 (E): N 110.300 110.300 113.438 -3.138 RESID 24 (E): HA 3.780 3.780 3.937 -0.157 RESID 24 (E): CA 58.320 58.320 57.261 1.059 RESID 24 (E): CB 28.220 28.220 28.710 -0.490 RESID 24 (E): H 8.660 8.660 8.621 0.039 RESID 25 (S): N 117.700 117.700 112.758 4.942 RESID 25 (S): HA 4.890 4.890 4.778 0.112 RESID 25 (S): CA 56.540 56.540 56.058 0.482 RESID 25 (S): CB 64.720 64.720 65.031 -0.311 RESID 25 (S): H 7.900 7.900 7.775 0.125 RESID 26 (P): HA 4.995 4.995 4.868 0.127 RESID 26 (P): CA 61.750 61.750 63.080 -1.330 RESID 26 (P): CB 32.660 32.660 31.603 1.057 RESID 27 (Y): N 118.100 118.100 123.653 -5.553 RESID 27 (Y): HA 5.910 5.910 4.981 0.929 RESID 27 (Y): CA 56.830 56.830 54.858 1.972 RESID 27 (Y): CB 42.810 42.810 42.514 0.296 RESID 27 (Y): H 9.040 9.040 8.659 0.381 RESID 28 (C): N 122.230 122.230 118.935 3.295 RESID 28 (C): HA 4.850 4.850 4.665 0.185 RESID 28 (C): CA 58.110 58.110 58.469 -0.359 RESID 28 (C): CB 30.530 30.530 29.094 1.436 RESID 28 (C): H 9.850 9.850 8.320 1.530 RESID 29 (V): N 118.200 118.200 122.662 -4.462 RESID 29 (V): HA 3.650 3.650 3.766 -0.116 RESID 29 (V): CA 67.400 67.400 66.859 0.541 RESID 29 (V): CB 31.860 31.860 31.468 0.392 RESID 29 (V): H 8.430 8.430 8.909 -0.479 RESID 30 (V): N 119.570 119.570 118.752 0.818 RESID 30 (V): HA 3.860 3.860 3.603 0.257 RESID 30 (V): CA 66.450 66.450 66.639 -0.189 RESID 30 (V): CB 31.540 31.540 31.035 0.505 RESID 30 (V): H 7.700 7.700 7.882 -0.182 RESID 31 (C): N 125.890 125.890 119.307 6.583 RESID 31 (C): HA 3.830 3.830 3.887 -0.057 RESID 31 (C): CA 65.850 65.850 64.353 1.497 RESID 31 (C): CB 29.510 29.510 25.569 3.941 RESID 31 (C): H 9.050 9.050 7.595 1.455 RESID 32 (F): N 119.000 119.000 119.318 -0.318 RESID 32 (F): HA 3.780 3.780 3.669 0.111 RESID 32 (F): CA 62.610 62.610 61.776 0.834 RESID 32 (F): CB 39.920 39.920 39.033 0.887 RESID 32 (F): H 9.080 9.080 7.892 1.188 RESID 33 (E): N 117.470 117.470 118.131 -0.661 RESID 33 (E): HA 3.760 3.760 4.048 -0.288 RESID 33 (E): CA 59.210 59.210 59.380 -0.170 RESID 33 (E): CB 29.480 29.480 29.233 0.247 RESID 33 (E): H 8.510 8.510 8.157 0.353 RESID 34 (T): N 114.140 114.140 115.407 -1.267 RESID 34 (T): HA 3.730 3.730 3.898 -0.168 RESID 34 (T): CA 65.890 65.890 66.083 -0.193 RESID 34 (T): CB 69.210 69.210 68.730 0.480 RESID 34 (T): H 7.880 7.880 8.286 -0.406 RESID 35 (L): N 117.980 117.980 118.753 -0.773 RESID 35 (L): HA 3.650 3.650 3.960 -0.310 RESID 35 (L): CA 56.860 56.860 57.226 -0.366 RESID 35 (L): CB 41.870 41.870 41.846 0.024 RESID 35 (L): H 7.660 7.660 7.721 -0.061 RESID 36 (F): N 113.900 113.900 112.964 0.936 RESID 36 (F): HA 4.597 4.597 4.465 0.132 RESID 36 (F): CA 56.860 56.860 56.411 0.449 RESID 36 (F): CB 40.570 40.570 38.192 2.378 RESID 36 (F): H 7.730 7.730 6.649 1.081 RESID 37 (A): N 121.920 121.920 123.004 -1.084 RESID 37 (A): HA 4.070 4.070 4.056 0.014 RESID 37 (A): CA 52.900 52.900 52.362 0.538 RESID 37 (A): CB 19.770 19.770 19.704 0.066 RESID 37 (A): H 7.090 7.090 7.809 -0.719 RESID 38 (N): N 119.230 119.230 118.857 0.373 RESID 38 (N): HA 4.450 4.450 4.643 -0.193 RESID 38 (N): CA 52.850 52.850 52.661 0.189 RESID 38 (N): CB 38.950 38.950 39.987 -1.038 RESID 38 (N): H 8.790 8.790 8.376 0.414 RESID 39 (T): N 116.330 116.330 115.462 0.868 RESID 39 (T): HA 3.990 3.990 4.309 -0.319 RESID 39 (T): CA 62.130 62.130 62.336 -0.206 RESID 39 (T): CB 69.920 69.920 69.915 0.005 RESID 39 (T): H 8.540 8.540 8.231 0.309 RESID 40 (C): N 126.950 126.950 128.174 -1.224 RESID 40 (C): HA 4.300 4.300 4.446 -0.146 RESID 40 (C): CA 58.350 58.350 57.154 1.196 RESID 40 (C): CB 31.600 31.600 26.531 5.069 RESID 40 (C): H 7.940 7.940 8.561 -0.621 RESID 41 (E): N 130.560 130.560 127.610 2.950 RESID 41 (E): HA 3.690 3.690 3.831 -0.141 RESID 41 (E): CA 58.600 58.600 59.135 -0.535 RESID 41 (E): CB 30.460 30.460 29.422 1.038 RESID 41 (E): H 8.810 8.810 8.625 0.185 RESID 42 (E): N 119.680 119.680 118.359 1.321 RESID 42 (E): HA 4.570 4.570 4.334 0.236 RESID 42 (E): CA 58.000 58.000 58.026 -0.026 RESID 42 (E): CB 31.680 31.680 30.575 1.105 RESID 42 (E): H 8.500 8.500 8.107 0.393 RESID 43 (C): N 115.600 115.600 116.856 -1.256 RESID 43 (C): HA 5.010 5.010 4.512 0.498 RESID 43 (C): CA 58.810 58.810 59.875 -1.065 RESID 43 (C): CB 31.580 31.580 28.507 3.073 RESID 43 (C): H 8.120 8.120 8.096 0.024 RESID 44 (G): N 112.100 112.100 107.461 4.639 RESID 44 (G): CA 46.420 46.420 45.348 1.072 RESID 44 (G): H 7.900 7.900 8.695 -0.795 RESID 45 (K): N 121.210 121.210 120.749 0.461 RESID 45 (K): HA 4.840 4.840 4.694 0.146 RESID 45 (K): CA 54.360 54.360 53.043 1.317 RESID 45 (K): CB 32.430 32.430 32.776 -0.346 RESID 45 (K): H 8.180 8.180 7.829 0.351 RESID 46 (P): HA 4.477 4.477 4.533 -0.056 RESID 46 (P): CA 62.700 62.700 63.017 -0.317 RESID 46 (P): CB 32.490 32.490 31.974 0.516 RESID 47 (I): N 125.280 125.280 122.940 2.340 RESID 47 (I): HA 3.830 3.830 4.308 -0.478 RESID 47 (I): CA 61.040 61.040 60.779 0.262 RESID 47 (I): CB 37.440 37.440 37.650 -0.210 RESID 47 (I): H 8.540 8.540 8.860 -0.320 RESID 48 (G): N 114.120 114.120 113.790 0.330 RESID 48 (G): CA 45.240 45.240 44.463 0.777 RESID 48 (G): H 8.660 8.660 8.469 0.191 RESID 49 (C): N 117.140 117.140 117.015 0.125 RESID 49 (C): HA 4.280 4.280 4.379 -0.099 RESID 49 (C): CA 60.880 60.880 58.017 2.863 RESID 49 (C): CB 27.650 27.650 27.283 0.367 RESID 49 (C): H 9.210 9.210 8.468 0.742 RESID 50 (D): N 119.300 119.300 120.762 -1.462 RESID 50 (D): HA 4.620 4.620 4.642 -0.022 RESID 50 (D): CA 54.160 54.160 54.840 -0.680 RESID 50 (D): CB 40.380 40.380 40.203 0.177 RESID 50 (D): H 8.800 8.800 8.497 0.303 RESID 51 (C): N 118.150 118.150 117.173 0.977 RESID 51 (C): HA 4.620 4.620 4.618 0.002 RESID 51 (C): CA 58.030 58.030 57.959 0.071 RESID 51 (C): CB 30.090 30.090 31.462 -1.371 RESID 51 (C): H 7.590 7.590 7.291 0.299 RESID 52 (K): N 123.800 123.800 124.500 -0.700 RESID 52 (K): HA 4.180 4.180 4.210 -0.030 RESID 52 (K): CA 57.240 57.240 57.014 0.226 RESID 52 (K): CB 33.030 33.030 32.169 0.861 RESID 52 (K): H 8.600 8.600 8.701 -0.101 RESID 53 (D): N 124.900 124.900 126.666 -1.766 RESID 53 (D): HA 4.230 4.230 4.641 -0.411 RESID 53 (D): CA 53.130 53.130 53.706 -0.576 RESID 53 (D): CB 42.230 42.230 41.226 1.004 RESID 53 (D): H 8.250 8.250 8.230 0.020 RESID 54 (L): N 130.160 130.160 127.032 3.128 RESID 54 (L): HA 4.440 4.440 4.511 -0.071 RESID 54 (L): CA 53.340 53.340 55.684 -2.344 RESID 54 (L): CB 41.170 41.170 42.865 -1.695 RESID 54 (L): H 8.670 8.670 8.908 -0.238 RESID 55 (S): N 113.820 113.820 120.329 -6.509 RESID 55 (S): HA 5.580 5.580 5.095 0.485 RESID 55 (S): CA 55.850 55.850 56.513 -0.663 RESID 55 (S): CB 67.300 67.300 64.612 2.688 RESID 55 (S): H 8.160 8.160 8.236 -0.076 RESID 56 (Y): N 122.610 122.610 125.769 -3.159 RESID 56 (Y): HA 4.620 4.620 4.637 -0.017 RESID 56 (Y): CA 58.810 58.810 58.552 0.258 RESID 56 (Y): CB 41.000 41.000 42.552 -1.552 RESID 56 (Y): H 8.450 8.450 8.953 -0.503 RESID 57 (K): N 126.020 126.020 129.162 -3.142 RESID 57 (K): HA 3.470 3.470 3.871 -0.401 RESID 57 (K): CA 58.100 58.100 57.549 0.551 RESID 57 (K): CB 29.480 29.480 32.029 -2.549 RESID 57 (K): H 8.920 8.920 8.754 0.166 RESID 58 (D): HA 3.830 3.830 4.211 -0.381 RESID 58 (D): CA 54.900 54.900 55.395 -0.494 RESID 58 (D): CB 40.080 40.080 40.856 -0.776 RESID 58 (D): H 8.400 8.400 8.480 -0.080 RESID 59 (R): N 121.190 121.190 115.884 5.306 RESID 59 (R): HA 4.250 4.250 4.574 -0.324 RESID 59 (R): CA 55.580 55.580 54.282 1.298 RESID 59 (R): CB 33.460 33.460 33.574 -0.114 RESID 59 (R): H 7.980 7.980 7.867 0.113 RESID 60 (H): N 118.420 118.420 117.599 0.821 RESID 60 (H): HA 5.270 5.270 5.649 -0.379 RESID 60 (H): CA 55.010 55.010 55.188 -0.178 RESID 60 (H): CB 32.380 32.380 33.436 -1.056 RESID 60 (H): H 8.350 8.350 8.134 0.216 RESID 61 (W): N 119.990 119.990 118.283 1.707 RESID 61 (W): HA 5.930 5.930 4.787 1.143 RESID 61 (W): CA 57.400 57.400 57.142 0.258 RESID 61 (W): CB 35.380 35.380 34.216 1.164 RESID 61 (W): H 9.310 9.310 9.405 -0.095 RESID 62 (H): N 117.270 117.270 121.383 -4.113 RESID 62 (H): HA 4.600 4.600 4.668 -0.068 RESID 62 (H): CA 59.210 59.210 57.670 1.540 RESID 62 (H): CB 31.200 31.200 30.595 0.605 RESID 62 (H): H 8.430 8.430 9.183 -0.753 RESID 63 (E): N 124.640 124.640 128.871 -4.231 RESID 63 (E): HA 3.827 3.827 3.991 -0.164 RESID 63 (E): CA 61.020 61.020 59.783 1.237 RESID 63 (E): CB 30.310 30.310 29.764 0.546 RESID 63 (E): H 9.040 9.040 8.471 0.569 RESID 64 (A): N 117.050 117.050 117.882 -0.832 RESID 64 (A): HA 4.230 4.230 4.347 -0.117 RESID 64 (A): CA 54.000 54.000 53.092 0.908 RESID 64 (A): CB 18.880 18.880 18.991 -0.111 RESID 64 (A): H 8.680 8.680 8.385 0.295 RESID 65 (C): N 115.380 115.380 117.535 -2.155 RESID 65 (C): HA 4.295 4.295 4.581 -0.286 RESID 65 (C): CA 59.850 59.850 60.592 -0.742 RESID 65 (C): CB 32.840 32.840 27.518 5.322 RESID 65 (C): H 7.490 7.490 8.327 -0.837 RESID 66 (F): N 122.020 122.020 122.916 -0.896 RESID 66 (F): HA 3.890 3.890 3.857 0.033 RESID 66 (F): CA 57.010 57.010 58.617 -1.607 RESID 66 (F): CB 38.070 38.070 37.984 0.086 RESID 66 (F): H 7.110 7.110 7.705 -0.595 RESID 67 (H): N 121.280 121.280 121.093 0.187 RESID 67 (H): HA 4.720 4.720 5.283 -0.563 RESID 67 (H): CA 52.730 52.730 53.748 -1.018 RESID 67 (H): CB 32.230 32.230 31.859 0.371 RESID 67 (H): H 7.380 7.380 7.055 0.325 RESID 68 (C): N 121.590 121.590 118.978 2.612 RESID 68 (C): HA 3.960 3.960 4.922 -0.962 RESID 68 (C): CA 59.790 59.790 58.088 1.702 RESID 68 (C): CB 31.200 31.200 29.836 1.364 RESID 68 (C): H 8.530 8.530 8.470 0.060 RESID 69 (S): N 126.530 126.530 120.186 6.344 RESID 69 (S): HA 4.310 4.310 4.319 -0.009 RESID 69 (S): CA 61.760 61.760 61.538 0.222 RESID 69 (S): CB 64.040 64.040 63.448 0.592 RESID 69 (S): H 9.460 9.460 8.713 0.747 RESID 70 (Q): N 122.370 122.370 118.983 3.387 RESID 70 (Q): HA 4.510 4.510 4.426 0.084 RESID 70 (Q): CA 57.840 57.840 57.236 0.604 RESID 70 (Q): CB 30.430 30.430 29.308 1.122 RESID 70 (Q): H 8.980 8.980 7.876 1.104 RESID 71 (C): N 118.860 118.860 116.104 2.756 RESID 71 (C): HA 4.720 4.720 4.653 0.067 RESID 71 (C): CA 59.770 59.770 58.325 1.445 RESID 71 (C): CB 31.910 31.910 27.898 4.012 RESID 71 (C): H 8.220 8.220 7.828 0.392 RESID 72 (R): N 114.380 114.380 116.063 -1.683 RESID 72 (R): HA 3.965 3.965 3.994 -0.029 RESID 72 (R): CA 58.030 58.030 57.351 0.679 RESID 72 (R): CB 27.720 27.720 27.891 -0.171 RESID 72 (R): H 7.380 7.380 7.884 -0.504 RESID 73 (N): N 121.480 121.480 116.139 5.341 RESID 73 (N): HA 4.630 4.630 4.652 -0.022 RESID 73 (N): CA 54.110 54.110 53.833 0.277 RESID 73 (N): CB 38.870 38.870 39.691 -0.821 RESID 73 (N): H 8.722 8.722 8.070 0.652 RESID 74 (S): N 114.710 114.710 117.852 -3.142 RESID 74 (S): HA 4.060 4.060 4.902 -0.842 RESID 74 (S): CA 59.357 59.357 58.122 1.235 RESID 74 (S): CB 63.300 63.300 63.299 0.001 RESID 74 (S): H 8.690 8.690 8.514 0.176 RESID 75 (L): N 125.757 125.757 128.670 -2.913 RESID 75 (L): HA 4.280 4.280 4.282 -0.002 RESID 75 (L): CA 53.510 53.510 54.725 -1.215 RESID 75 (L): CB 42.200 42.200 41.720 0.480 RESID 75 (L): H 7.970 7.970 8.063 -0.093 RESID 76 (V): N 120.860 120.860 124.745 -3.885 RESID 76 (V): HA 3.570 3.570 3.846 -0.276 RESID 76 (V): CA 65.420 65.420 60.858 4.562 RESID 76 (V): CB 31.540 31.540 35.117 -3.577 RESID 76 (V): H 7.830 7.830 7.971 -0.141 RESID 77 (D): N 122.360 122.360 123.747 -1.387 RESID 77 (D): HA 4.230 4.230 4.460 -0.230 RESID 77 (D): CA 56.200 56.200 55.825 0.374 RESID 77 (D): CB 39.380 39.380 40.899 -1.519 RESID 77 (D): H 8.910 8.910 8.401 0.509 RESID 78 (K): N 118.100 118.100 118.404 -0.304 RESID 78 (K): HA 4.870 4.870 4.647 0.223 RESID 78 (K): CA 56.960 56.960 53.643 3.317 RESID 78 (K): CB 34.680 34.680 33.829 0.851 RESID 78 (K): H 7.660 7.660 7.634 0.026 RESID 79 (P): HA 4.460 4.460 4.207 0.253 RESID 79 (P): CA 62.520 62.520 62.964 -0.444 RESID 79 (P): CB 32.160 32.160 31.855 0.305 RESID 80 (F): N 114.050 114.050 117.076 -3.026 RESID 80 (F): HA 4.910 4.910 5.058 -0.148 RESID 80 (F): CA 56.060 56.060 55.102 0.958 RESID 80 (F): CB 42.410 42.410 41.861 0.548 RESID 80 (F): H 7.510 7.510 7.175 0.335 RESID 81 (A): N 123.290 123.290 123.713 -0.423 RESID 81 (A): HA 4.310 4.310 4.373 -0.063 RESID 81 (A): CA 50.450 50.450 50.366 0.084 RESID 81 (A): CB 21.920 21.920 19.071 2.849 RESID 81 (A): H 9.030 9.030 9.046 -0.016 RESID 82 (A): N 122.490 122.490 129.225 -6.735 RESID 82 (A): HA 5.110 5.110 4.363 0.747 RESID 82 (A): CA 51.100 51.100 51.606 -0.506 RESID 82 (A): CB 21.130 21.130 18.827 2.303 RESID 82 (A): H 8.240 8.240 8.645 -0.405 RESID 83 (K): N 123.580 123.580 125.404 -1.824 RESID 83 (K): HA 4.490 4.490 4.519 -0.029 RESID 83 (K): CA 55.800 55.800 55.335 0.465 RESID 83 (K): CB 34.720 34.720 34.054 0.666 RESID 83 (K): H 8.400 8.400 8.309 0.091 RESID 84 (E): N 125.470 125.470 120.515 4.955 RESID 84 (E): HA 3.820 3.820 4.126 -0.306 RESID 84 (E): CA 58.620 58.620 59.190 -0.570 RESID 84 (E): CB 27.210 27.210 29.638 -2.428 RESID 84 (E): H 9.320 9.320 8.757 0.563 RESID 85 (D): N 118.550 118.550 114.788 3.762 RESID 85 (D): HA 4.600 4.600 4.801 -0.201 RESID 85 (D): CA 55.400 55.400 53.804 1.596 RESID 85 (D): CB 40.400 40.400 42.149 -1.749 RESID 85 (D): H 8.730 8.730 8.432 0.298 RESID 86 (Q): N 119.050 119.050 117.200 1.850 RESID 86 (Q): HA 4.540 4.540 4.658 -0.118 RESID 86 (Q): CA 55.100 55.100 54.006 1.094 RESID 86 (Q): CB 31.110 31.110 32.068 -0.958 RESID 86 (Q): H 8.170 8.170 7.573 0.597 RESID 87 (L): N 123.110 123.110 121.209 1.901 RESID 87 (L): HA 4.620 4.620 5.160 -0.540 RESID 87 (L): CA 54.520 54.520 53.939 0.581 RESID 87 (L): CB 42.700 42.700 44.520 -1.820 RESID 87 (L): H 8.490 8.490 8.462 0.028 RESID 88 (L): N 123.690 123.690 120.066 3.624 RESID 88 (L): HA 5.880 5.880 4.961 0.919 RESID 88 (L): CA 53.340 53.340 52.846 0.494 RESID 88 (L): CB 47.190 47.190 47.838 -0.648 RESID 88 (L): H 8.930 8.930 8.394 0.536 RESID 89 (C): N 122.270 122.270 119.182 3.088 RESID 89 (C): HA 4.780 4.780 4.853 -0.073 RESID 89 (C): CA 57.640 57.640 59.384 -1.744 RESID 89 (C): CB 30.940 30.940 27.877 3.063 RESID 89 (C): H 9.430 9.430 9.079 0.351 RESID 90 (T): N 110.620 110.620 117.432 -6.812 RESID 90 (T): HA 3.900 3.900 3.940 -0.040 RESID 90 (T): CA 65.460 65.460 65.665 -0.205 RESID 90 (T): CB 68.670 68.670 68.734 -0.064 RESID 90 (T): H 8.410 8.410 8.882 -0.472 RESID 91 (D): N 123.470 123.470 120.366 3.104 RESID 91 (D): HA 4.490 4.490 4.612 -0.122 RESID 91 (D): CA 57.810 57.810 57.466 0.344 RESID 91 (D): CB 41.160 41.160 40.576 0.584 RESID 91 (D): H 8.150 8.150 8.442 -0.292 RESID 92 (C): N 123.800 123.800 119.449 4.351 RESID 92 (C): HA 3.970 3.970 4.401 -0.431 RESID 92 (C): CA 64.100 64.100 61.282 2.818 RESID 92 (C): CB 30.090 30.090 26.383 3.707 RESID 92 (C): H 8.580 8.580 7.983 0.597 RESID 93 (Y): N 120.730 120.730 121.416 -0.686 RESID 93 (Y): HA 4.140 4.140 4.292 -0.152 RESID 93 (Y): CA 60.380 60.380 61.057 -0.677 RESID 93 (Y): CB 39.300 39.300 38.819 0.481 RESID 93 (Y): H 8.540 8.540 9.077 -0.537 RESID 94 (S): N 115.010 115.010 113.182 1.828 RESID 94 (S): HA 4.220 4.220 4.205 0.015 RESID 94 (S): CA 59.300 59.300 61.761 -2.461 RESID 94 (S): CB 63.660 63.660 62.597 1.063 RESID 94 (S): H 7.750 7.750 7.983 -0.233 RESID 95 (N): N 119.820 119.820 119.362 0.458 RESID 95 (N): HA 4.510 4.510 4.622 -0.112 RESID 95 (N): CA 53.880 53.880 55.146 -1.266 RESID 95 (N): CB 39.300 39.300 38.811 0.489 RESID 95 (N): H 7.780 7.780 7.767 0.013 RESID 96 (E): N 119.820 119.820 117.219 2.601 RESID 96 (E): HA 4.096 4.096 4.289 -0.193 RESID 96 (E): CA 56.910 56.910 56.891 0.019 RESID 96 (E): CB 30.220 30.220 29.565 0.655 RESID 96 (E): H 7.950 7.950 7.468 0.482 RESID 97 (Y): N 120.370 120.370 122.274 -1.904 RESID 97 (Y): HA 4.620 4.620 3.878 0.742 RESID 97 (Y): CA 57.700 57.700 60.906 -3.206 RESID 97 (Y): CB 38.710 38.710 38.365 0.345 RESID 97 (Y): H 8.070 8.070 8.367 -0.297 N HA C CA CB H RESID 3 (E): 2.383 0.062 ----- 0.376 0.315 0.205 RESID 4 (R): 1.918 -0.260 ----- 0.731 0.927 -0.272 RESID 5 (F): 0.107 0.067 ----- 0.143 0.165 -0.491 RESID 6 (D): 1.597 0.230 ----- -0.963 -0.767 0.342 RESID 7 (C): -1.441 -0.445 ----- 0.306 4.661 0.041 RESID 8 (H): -0.528 -0.017 ----- -1.411 -0.613 -0.468 RESID 9 (H): 1.139 0.431 ----- 1.506 0.652 1.227 RESID 10 (C): 1.520 0.178 ----- 0.601 4.501 0.753 RESID 11 (N): -1.949 0.011 ----- 1.218 0.934 -0.955 RESID 12 (E): 3.274 -0.247 ----- 1.540 0.111 0.424 RESID 13 (S): -3.572 -0.440 ----- 0.538 0.347 -0.176 RESID 14 (L): 1.425 -0.035 ----- -1.688 0.878 1.188 RESID 15 (F): -0.698 -0.125 ----- 4.253 0.396 -0.880 RESID 16 (G): 4.379 ----- ----- -0.058 ----- 0.333 RESID 17 (K): -0.605 -0.031 ----- 0.016 1.497 0.797 RESID 18 (K): -1.865 -0.032 ----- -0.643 0.252 -0.270 RESID 19 (Y): 2.198 0.396 ----- -0.973 2.542 -0.286 RESID 20 (I): -0.456 -0.113 ----- -0.125 0.972 1.105 RESID 21 (L): 0.559 0.335 ----- 0.070 2.961 0.015 RESID 22 (R): -1.511 -0.091 ----- 1.406 -0.347 0.217 RESID 23 (E): 3.756 -0.110 ----- 0.324 -0.664 0.592 RESID 24 (E): -3.138 -0.157 ----- 1.059 -0.490 0.039 RESID 25 (S): 4.942 0.112 ----- 0.482 -0.311 0.125 RESID 26 (P): ----- 0.127 ----- -1.330 1.057 ----- RESID 27 (Y): -5.553 0.929 ----- 1.972 0.296 0.381 RESID 28 (C): 3.295 0.185 ----- -0.359 1.436 1.530 RESID 29 (V): -4.462 -0.116 ----- 0.541 0.392 -0.479 RESID 30 (V): 0.818 0.257 ----- -0.189 0.505 -0.182 RESID 31 (C): 6.583 -0.057 ----- 1.497 3.941 1.455 RESID 32 (F): -0.318 0.111 ----- 0.834 0.887 1.188 RESID 33 (E): -0.661 -0.288 ----- -0.170 0.247 0.353 RESID 34 (T): -1.267 -0.168 ----- -0.193 0.480 -0.406 RESID 35 (L): -0.773 -0.310 ----- -0.366 0.024 -0.061 RESID 36 (F): 0.936 0.132 ----- 0.449 2.378 1.081 RESID 37 (A): -1.084 0.014 ----- 0.538 0.066 -0.719 RESID 38 (N): 0.373 -0.193 ----- 0.189 -1.038 0.414 RESID 39 (T): 0.868 -0.319 ----- -0.206 0.005 0.309 RESID 40 (C): -1.224 -0.146 ----- 1.196 5.069 -0.621 RESID 41 (E): 2.950 -0.141 ----- -0.535 1.038 0.185 RESID 42 (E): 1.321 0.236 ----- -0.026 1.105 0.393 RESID 43 (C): -1.256 0.498 ----- -1.065 3.073 0.024 RESID 44 (G): 4.639 ----- ----- 1.072 ----- -0.795 RESID 45 (K): 0.461 0.146 ----- 1.317 -0.346 0.351 RESID 46 (P): ----- -0.056 ----- -0.317 0.516 ----- RESID 47 (I): 2.340 -0.478 ----- 0.262 -0.210 -0.320 RESID 48 (G): 0.330 ----- ----- 0.777 ----- 0.191 RESID 49 (C): 0.125 -0.099 ----- 2.863 0.367 0.742 RESID 50 (D): -1.462 -0.022 ----- -0.680 0.177 0.303 RESID 51 (C): 0.977 0.002 ----- 0.071 -1.371 0.299 RESID 52 (K): -0.700 -0.030 ----- 0.226 0.861 -0.101 RESID 53 (D): -1.766 -0.411 ----- -0.576 1.004 0.020 RESID 54 (L): 3.128 -0.071 ----- -2.344 -1.695 -0.238 RESID 55 (S): -6.509 0.485 ----- -0.663 2.688 -0.076 RESID 56 (Y): -3.159 -0.017 ----- 0.258 -1.552 -0.503 RESID 57 (K): -3.142 -0.401 ----- 0.551 -2.549 0.166 RESID 58 (D): ----- -0.381 ----- -0.494 -0.776 -0.080 RESID 59 (R): 5.306 -0.324 ----- 1.298 -0.114 0.113 RESID 60 (H): 0.821 -0.379 ----- -0.178 -1.056 0.216 RESID 61 (W): 1.707 1.143 ----- 0.258 1.164 -0.095 RESID 62 (H): -4.113 -0.068 ----- 1.540 0.605 -0.753 RESID 63 (E): -4.231 -0.164 ----- 1.237 0.546 0.569 RESID 64 (A): -0.832 -0.117 ----- 0.908 -0.111 0.295 RESID 65 (C): -2.155 -0.286 ----- -0.742 5.322 -0.837 RESID 66 (F): -0.896 0.033 ----- -1.607 0.086 -0.595 RESID 67 (H): 0.187 -0.563 ----- -1.018 0.371 0.325 RESID 68 (C): 2.612 -0.962 ----- 1.702 1.364 0.060 RESID 69 (S): 6.344 -0.009 ----- 0.222 0.592 0.747 RESID 70 (Q): 3.387 0.084 ----- 0.604 1.122 1.104 RESID 71 (C): 2.756 0.067 ----- 1.445 4.012 0.392 RESID 72 (R): -1.683 -0.029 ----- 0.679 -0.171 -0.504 RESID 73 (N): 5.341 -0.022 ----- 0.277 -0.821 0.652 RESID 74 (S): -3.142 -0.842 ----- 1.235 0.001 0.176 RESID 75 (L): -2.913 -0.002 ----- -1.215 0.480 -0.093 RESID 76 (V): -3.885 -0.276 ----- 4.562 -3.577 -0.141 RESID 77 (D): -1.387 -0.230 ----- 0.374 -1.519 0.509 RESID 78 (K): -0.304 0.223 ----- 3.317 0.851 0.026 RESID 79 (P): ----- 0.253 ----- -0.444 0.305 ----- RESID 80 (F): -3.026 -0.148 ----- 0.958 0.548 0.335 RESID 81 (A): -0.423 -0.063 ----- 0.084 2.849 -0.016 RESID 82 (A): -6.735 0.747 ----- -0.506 2.303 -0.405 RESID 83 (K): -1.824 -0.029 ----- 0.465 0.666 0.091 RESID 84 (E): 4.955 -0.306 ----- -0.570 -2.428 0.563 RESID 85 (D): 3.762 -0.201 ----- 1.596 -1.749 0.298 RESID 86 (Q): 1.850 -0.118 ----- 1.094 -0.958 0.597 RESID 87 (L): 1.901 -0.540 ----- 0.581 -1.820 0.028 RESID 88 (L): 3.624 0.919 ----- 0.494 -0.648 0.536 RESID 89 (C): 3.088 -0.073 ----- -1.744 3.063 0.351 RESID 90 (T): -6.812 -0.040 ----- -0.205 -0.064 -0.472 RESID 91 (D): 3.104 -0.122 ----- 0.344 0.584 -0.292 RESID 92 (C): 4.351 -0.431 ----- 2.818 3.707 0.597 RESID 93 (Y): -0.686 -0.152 ----- -0.677 0.481 -0.537 RESID 94 (S): 1.828 0.015 ----- -2.461 1.063 -0.233 RESID 95 (N): 0.458 -0.112 ----- -1.266 0.489 0.013 RESID 96 (E): 2.601 -0.193 ----- 0.019 0.655 0.482 RESID 97 (Y): -1.904 0.742 ----- -3.206 0.345 -0.297 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 92 Average Difference: -0.217 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 99 Average Difference: 0.027 +/- 0.332 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: 1.273 ppm Count: 96 Average Difference: -0.268 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.721 ppm Count: 93 Average Difference: -0.600 +/- 1.622 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 93 Average Difference: -0.132 +/- 0.532 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.939 -2.369 RESID 2 (T): HA 4.240 4.240 4.143 0.097 RESID 2 (T): CA 62.130 62.130 63.551 -1.421 RESID 2 (T): CB 69.250 69.250 69.141 0.109 RESID 2 (T): H 8.090 8.090 8.063 0.027 RESID 3 (E): N 122.880 122.880 120.171 2.709 RESID 3 (E): HA 4.280 4.280 4.168 0.112 RESID 3 (E): CA 56.860 56.860 56.662 0.198 RESID 3 (E): CB 30.570 30.570 30.175 0.395 RESID 3 (E): H 8.280 8.280 8.062 0.218 RESID 4 (R): N 121.330 121.330 119.279 2.051 RESID 4 (R): HA 4.300 4.300 4.531 -0.231 RESID 4 (R): CA 55.870 55.870 55.194 0.676 RESID 4 (R): CB 31.640 31.640 30.852 0.788 RESID 4 (R): H 8.280 8.280 8.516 -0.236 RESID 5 (F): N 125.490 125.490 124.999 0.491 RESID 5 (F): HA 4.610 4.610 4.584 0.026 RESID 5 (F): CA 56.380 56.380 56.442 -0.062 RESID 5 (F): CB 39.560 39.560 39.691 -0.131 RESID 5 (F): H 8.290 8.290 8.727 -0.437 RESID 6 (D): N 123.260 123.260 121.314 1.946 RESID 6 (D): HA 5.045 5.045 4.819 0.226 RESID 6 (D): CA 52.180 52.180 53.230 -1.050 RESID 6 (D): CB 44.210 44.210 44.485 -0.275 RESID 6 (D): H 7.940 7.940 7.618 0.322 RESID 7 (C): N 121.440 121.440 122.830 -1.390 RESID 7 (C): HA 3.960 3.960 4.473 -0.513 RESID 7 (C): CA 59.820 59.820 59.572 0.248 RESID 7 (C): CB 30.950 30.950 26.244 4.706 RESID 7 (C): H 8.700 8.700 8.561 0.139 RESID 8 (H): N 129.390 129.390 129.858 -0.468 RESID 8 (H): HA 4.200 4.200 4.209 -0.009 RESID 8 (H): CA 58.240 58.240 59.624 -1.384 RESID 8 (H): CB 29.480 29.480 30.110 -0.630 RESID 8 (H): H 9.160 9.160 9.621 -0.461 RESID 9 (H): N 118.740 118.740 117.562 1.178 RESID 9 (H): HA 4.880 4.880 4.428 0.452 RESID 9 (H): CA 58.680 58.680 57.075 1.605 RESID 9 (H): CB 31.040 31.040 30.345 0.695 RESID 9 (H): H 9.270 9.270 8.008 1.262 RESID 10 (C): N 118.600 118.600 117.645 0.955 RESID 10 (C): HA 4.600 4.600 4.384 0.216 RESID 10 (C): CA 59.600 59.600 59.249 0.351 RESID 10 (C): CB 32.330 32.330 27.849 4.481 RESID 10 (C): H 8.550 8.550 7.869 0.681 RESID 11 (N): N 116.220 116.220 117.037 -0.817 RESID 11 (N): HA 4.410 4.410 4.376 0.034 RESID 11 (N): CA 55.640 55.640 54.474 1.166 RESID 11 (N): CB 38.200 38.200 36.461 1.740 RESID 11 (N): H 7.690 7.690 8.761 -1.071 RESID 12 (E): N 120.330 120.330 117.685 2.645 RESID 12 (E): HA 4.220 4.220 4.545 -0.325 RESID 12 (E): CA 56.700 56.700 54.569 2.131 RESID 12 (E): CB 30.910 30.910 31.175 -0.265 RESID 12 (E): H 8.210 8.210 7.608 0.602 RESID 13 (S): N 116.190 116.190 119.556 -3.366 RESID 13 (S): HA 4.060 4.060 4.362 -0.302 RESID 13 (S): CA 59.350 59.350 58.501 0.849 RESID 13 (S): CB 63.820 63.820 63.623 0.197 RESID 13 (S): H 8.520 8.520 8.661 -0.141 RESID 14 (L): N 126.060 126.060 126.549 -0.489 RESID 14 (L): HA 4.310 4.310 4.362 -0.052 RESID 14 (L): CA 54.100 54.100 55.861 -1.761 RESID 14 (L): CB 42.200 42.200 41.733 0.467 RESID 14 (L): H 8.910 8.910 7.774 1.136 RESID 15 (F): N 120.660 120.660 120.900 -0.240 RESID 15 (F): HA 4.480 4.480 4.609 -0.129 RESID 15 (F): CA 60.400 60.400 56.132 4.268 RESID 15 (F): CB 38.130 38.130 37.983 0.147 RESID 15 (F): H 7.820 7.820 8.515 -0.695 RESID 16 (G): N 114.730 114.730 110.943 3.787 RESID 16 (G): CA 45.900 45.900 45.804 0.096 RESID 16 (G): H 8.860 8.860 8.804 0.056 RESID 17 (K): N 119.580 119.580 119.917 -0.337 RESID 17 (K): HA 4.480 4.480 4.502 -0.022 RESID 17 (K): CA 54.460 54.460 54.419 0.041 RESID 17 (K): CB 35.800 35.800 34.099 1.700 RESID 17 (K): H 8.030 8.030 7.196 0.834 RESID 18 (K): N 120.330 120.330 123.288 -2.958 RESID 18 (K): HA 4.280 4.280 4.305 -0.025 RESID 18 (K): CA 56.800 56.800 57.738 -0.938 RESID 18 (K): CB 33.010 33.010 33.172 -0.162 RESID 18 (K): H 8.190 8.190 8.521 -0.331 RESID 19 (Y): N 117.500 117.500 115.775 1.725 RESID 19 (Y): HA 5.240 5.240 4.813 0.427 RESID 19 (Y): CA 55.340 55.340 56.230 -0.890 RESID 19 (Y): CB 42.850 42.850 40.353 2.497 RESID 19 (Y): H 7.610 7.610 7.863 -0.253 RESID 20 (I): N 121.430 121.430 121.726 -0.296 RESID 20 (I): HA 4.137 4.137 4.254 -0.117 RESID 20 (I): CA 60.010 60.010 60.117 -0.107 RESID 20 (I): CB 41.570 41.570 40.732 0.838 RESID 20 (I): H 9.350 9.350 8.197 1.153 RESID 21 (L): N 126.720 126.720 126.066 0.654 RESID 21 (L): HA 5.090 5.090 4.765 0.325 RESID 21 (L): CA 54.020 54.020 53.920 0.100 RESID 21 (L): CB 43.720 43.720 40.834 2.886 RESID 21 (L): H 8.530 8.530 8.510 0.020 RESID 22 (R): N 123.930 123.930 126.216 -2.286 RESID 22 (R): HA 4.440 4.440 4.488 -0.048 RESID 22 (R): CA 55.600 55.600 54.360 1.240 RESID 22 (R): CB 32.280 32.280 32.250 0.030 RESID 22 (R): H 9.080 9.080 8.880 0.200 RESID 23 (E): N 128.500 128.500 123.427 5.073 RESID 23 (E): HA 3.840 3.840 3.919 -0.079 RESID 23 (E): CA 58.030 58.030 57.917 0.113 RESID 23 (E): CB 27.200 27.200 27.767 -0.567 RESID 23 (E): H 9.610 9.610 8.970 0.640 RESID 24 (E): N 110.300 110.300 113.224 -2.924 RESID 24 (E): HA 3.780 3.780 3.976 -0.196 RESID 24 (E): CA 58.320 58.320 57.385 0.935 RESID 24 (E): CB 28.220 28.220 28.433 -0.213 RESID 24 (E): H 8.660 8.660 8.695 -0.035 RESID 25 (S): N 117.700 117.700 112.875 4.825 RESID 25 (S): HA 4.890 4.890 4.782 0.108 RESID 25 (S): CA 56.540 56.540 55.709 0.831 RESID 25 (S): CB 64.720 64.720 64.548 0.172 RESID 25 (S): H 7.900 7.900 7.752 0.148 RESID 26 (P): HA 4.995 4.995 4.874 0.121 RESID 26 (P): CA 61.750 61.750 63.097 -1.347 RESID 26 (P): CB 32.660 32.660 31.649 1.011 RESID 27 (Y): N 118.100 118.100 123.564 -5.464 RESID 27 (Y): HA 5.910 5.910 4.983 0.927 RESID 27 (Y): CA 56.830 56.830 54.857 1.973 RESID 27 (Y): CB 42.810 42.810 42.531 0.279 RESID 27 (Y): H 9.040 9.040 8.748 0.292 RESID 28 (C): N 122.230 122.230 118.878 3.352 RESID 28 (C): HA 4.850 4.850 4.678 0.172 RESID 28 (C): CA 58.110 58.110 58.414 -0.305 RESID 28 (C): CB 30.530 30.530 29.132 1.398 RESID 28 (C): H 9.850 9.850 8.313 1.537 RESID 29 (V): N 118.200 118.200 123.418 -5.218 RESID 29 (V): HA 3.650 3.650 3.661 -0.011 RESID 29 (V): CA 67.400 67.400 67.165 0.235 RESID 29 (V): CB 31.860 31.860 31.514 0.346 RESID 29 (V): H 8.430 8.430 8.996 -0.566 RESID 30 (V): N 119.570 119.570 118.419 1.151 RESID 30 (V): HA 3.860 3.860 3.526 0.334 RESID 30 (V): CA 66.450 66.450 66.118 0.332 RESID 30 (V): CB 31.540 31.540 31.129 0.411 RESID 30 (V): H 7.700 7.700 8.138 -0.438 RESID 31 (C): N 125.890 125.890 119.221 6.669 RESID 31 (C): HA 3.830 3.830 3.884 -0.054 RESID 31 (C): CA 65.850 65.850 64.217 1.633 RESID 31 (C): CB 29.510 29.510 25.470 4.040 RESID 31 (C): H 9.050 9.050 7.652 1.398 RESID 32 (F): N 119.000 119.000 119.281 -0.281 RESID 32 (F): HA 3.780 3.780 3.675 0.105 RESID 32 (F): CA 62.610 62.610 61.802 0.808 RESID 32 (F): CB 39.920 39.920 39.023 0.897 RESID 32 (F): H 9.080 9.080 7.866 1.214 RESID 33 (E): N 117.470 117.470 117.748 -0.278 RESID 33 (E): HA 3.760 3.760 4.069 -0.309 RESID 33 (E): CA 59.210 59.210 59.449 -0.239 RESID 33 (E): CB 29.480 29.480 29.229 0.251 RESID 33 (E): H 8.510 8.510 8.037 0.473 RESID 34 (T): N 114.140 114.140 115.670 -1.530 RESID 34 (T): HA 3.730 3.730 3.936 -0.206 RESID 34 (T): CA 65.890 65.890 66.015 -0.125 RESID 34 (T): CB 69.210 69.210 68.709 0.501 RESID 34 (T): H 7.880 7.880 8.249 -0.369 RESID 35 (L): N 117.980 117.980 118.613 -0.633 RESID 35 (L): HA 3.650 3.650 3.946 -0.296 RESID 35 (L): CA 56.860 56.860 57.207 -0.347 RESID 35 (L): CB 41.870 41.870 41.699 0.171 RESID 35 (L): H 7.660 7.660 7.729 -0.069 RESID 36 (F): N 113.900 113.900 114.007 -0.107 RESID 36 (F): HA 4.597 4.597 4.414 0.183 RESID 36 (F): CA 56.860 56.860 56.376 0.484 RESID 36 (F): CB 40.570 40.570 38.241 2.329 RESID 36 (F): H 7.730 7.730 6.633 1.097 RESID 37 (A): N 121.920 121.920 123.259 -1.339 RESID 37 (A): HA 4.070 4.070 4.107 -0.037 RESID 37 (A): CA 52.900 52.900 52.299 0.601 RESID 37 (A): CB 19.770 19.770 19.771 -0.001 RESID 37 (A): H 7.090 7.090 7.892 -0.802 RESID 38 (N): N 119.230 119.230 118.921 0.309 RESID 38 (N): HA 4.450 4.450 4.665 -0.215 RESID 38 (N): CA 52.850 52.850 52.570 0.280 RESID 38 (N): CB 38.950 38.950 40.348 -1.398 RESID 38 (N): H 8.790 8.790 8.289 0.501 RESID 39 (T): N 116.330 116.330 115.855 0.475 RESID 39 (T): HA 3.990 3.990 4.306 -0.316 RESID 39 (T): CA 62.130 62.130 63.115 -0.985 RESID 39 (T): CB 69.920 69.920 69.519 0.401 RESID 39 (T): H 8.540 8.540 8.207 0.333 RESID 40 (C): N 126.950 126.950 128.378 -1.428 RESID 40 (C): HA 4.300 4.300 4.441 -0.141 RESID 40 (C): CA 58.350 58.350 57.243 1.107 RESID 40 (C): CB 31.600 31.600 26.671 4.929 RESID 40 (C): H 7.940 7.940 8.448 -0.508 RESID 41 (E): N 130.560 130.560 127.596 2.964 RESID 41 (E): HA 3.690 3.690 3.851 -0.161 RESID 41 (E): CA 58.600 58.600 59.140 -0.540 RESID 41 (E): CB 30.460 30.460 29.465 0.995 RESID 41 (E): H 8.810 8.810 8.656 0.154 RESID 42 (E): N 119.680 119.680 118.442 1.238 RESID 42 (E): HA 4.570 4.570 4.343 0.227 RESID 42 (E): CA 58.000 58.000 58.150 -0.150 RESID 42 (E): CB 31.680 31.680 30.524 1.156 RESID 42 (E): H 8.500 8.500 8.116 0.384 RESID 43 (C): N 115.600 115.600 116.172 -0.572 RESID 43 (C): HA 5.010 5.010 4.587 0.423 RESID 43 (C): CA 58.810 58.810 60.029 -1.218 RESID 43 (C): CB 31.580 31.580 28.971 2.609 RESID 43 (C): H 8.120 8.120 8.082 0.038 RESID 44 (G): N 112.100 112.100 106.717 5.383 RESID 44 (G): CA 46.420 46.420 45.266 1.154 RESID 44 (G): H 7.900 7.900 8.548 -0.648 RESID 45 (K): N 121.210 121.210 121.822 -0.612 RESID 45 (K): HA 4.840 4.840 4.668 0.172 RESID 45 (K): CA 54.360 54.360 52.771 1.589 RESID 45 (K): CB 32.430 32.430 32.909 -0.479 RESID 45 (K): H 8.180 8.180 7.841 0.339 RESID 46 (P): HA 4.477 4.477 4.521 -0.044 RESID 46 (P): CA 62.700 62.700 63.042 -0.342 RESID 46 (P): CB 32.490 32.490 32.045 0.445 RESID 47 (I): N 125.280 125.280 123.239 2.041 RESID 47 (I): HA 3.830 3.830 4.295 -0.465 RESID 47 (I): CA 61.040 61.040 60.661 0.379 RESID 47 (I): CB 37.440 37.440 37.671 -0.231 RESID 47 (I): H 8.540 8.540 8.922 -0.382 RESID 48 (G): N 114.120 114.120 114.331 -0.211 RESID 48 (G): CA 45.240 45.240 45.179 0.061 RESID 48 (G): H 8.660 8.660 8.575 0.085 RESID 49 (C): N 117.140 117.140 123.643 -6.503 RESID 49 (C): HA 4.280 4.280 4.227 0.053 RESID 49 (C): CA 60.880 60.880 60.284 0.596 RESID 49 (C): CB 27.650 27.650 27.073 0.577 RESID 49 (C): H 9.210 9.210 8.629 0.581 RESID 50 (D): N 119.300 119.300 120.026 -0.726 RESID 50 (D): HA 4.620 4.620 4.698 -0.078 RESID 50 (D): CA 54.160 54.160 55.633 -1.473 RESID 50 (D): CB 40.380 40.380 40.115 0.265 RESID 50 (D): H 8.800 8.800 8.280 0.520 RESID 51 (C): N 118.150 118.150 117.089 1.061 RESID 51 (C): HA 4.620 4.620 4.741 -0.121 RESID 51 (C): CA 58.030 58.030 57.209 0.821 RESID 51 (C): CB 30.090 30.090 31.409 -1.319 RESID 51 (C): H 7.590 7.590 7.238 0.352 RESID 52 (K): N 123.800 123.800 122.996 0.804 RESID 52 (K): HA 4.180 4.180 4.259 -0.079 RESID 52 (K): CA 57.240 57.240 56.517 0.723 RESID 52 (K): CB 33.030 33.030 31.180 1.850 RESID 52 (K): H 8.600 8.600 8.542 0.058 RESID 53 (D): N 124.900 124.900 122.880 2.020 RESID 53 (D): HA 4.230 4.230 4.706 -0.476 RESID 53 (D): CA 53.130 53.130 52.964 0.166 RESID 53 (D): CB 42.230 42.230 40.774 1.456 RESID 53 (D): H 8.250 8.250 8.239 0.011 RESID 54 (L): N 130.160 130.160 125.125 5.035 RESID 54 (L): HA 4.440 4.440 4.534 -0.094 RESID 54 (L): CA 53.340 53.340 55.511 -2.171 RESID 54 (L): CB 41.170 41.170 42.787 -1.617 RESID 54 (L): H 8.670 8.670 8.860 -0.190 RESID 55 (S): N 113.820 113.820 121.188 -7.368 RESID 55 (S): HA 5.580 5.580 5.063 0.517 RESID 55 (S): CA 55.850 55.850 56.617 -0.767 RESID 55 (S): CB 67.300 67.300 64.644 2.656 RESID 55 (S): H 8.160 8.160 8.398 -0.238 RESID 56 (Y): N 122.610 122.610 126.305 -3.695 RESID 56 (Y): HA 4.620 4.620 4.630 -0.010 RESID 56 (Y): CA 58.810 58.810 58.727 0.083 RESID 56 (Y): CB 41.000 41.000 41.777 -0.777 RESID 56 (Y): H 8.450 8.450 8.684 -0.234 RESID 57 (K): N 126.020 126.020 129.074 -3.054 RESID 57 (K): HA 3.470 3.470 3.914 -0.444 RESID 57 (K): CA 58.100 58.100 57.127 0.973 RESID 57 (K): CB 29.480 29.480 32.095 -2.615 RESID 57 (K): H 8.920 8.920 8.575 0.345 RESID 58 (D): HA 3.830 3.830 4.248 -0.418 RESID 58 (D): CA 54.900 54.900 55.287 -0.387 RESID 58 (D): CB 40.080 40.080 40.503 -0.423 RESID 58 (D): H 8.400 8.400 8.632 -0.232 RESID 59 (R): N 121.190 121.190 116.776 4.414 RESID 59 (R): HA 4.250 4.250 4.400 -0.150 RESID 59 (R): CA 55.580 55.580 54.174 1.406 RESID 59 (R): CB 33.460 33.460 33.253 0.207 RESID 59 (R): H 7.980 7.980 7.349 0.631 RESID 60 (H): N 118.420 118.420 117.594 0.826 RESID 60 (H): HA 5.270 5.270 5.628 -0.358 RESID 60 (H): CA 55.010 55.010 55.183 -0.173 RESID 60 (H): CB 32.380 32.380 33.409 -1.029 RESID 60 (H): H 8.350 8.350 8.133 0.217 RESID 61 (W): N 119.990 119.990 118.219 1.771 RESID 61 (W): HA 5.930 5.930 4.782 1.148 RESID 61 (W): CA 57.400 57.400 57.117 0.283 RESID 61 (W): CB 35.380 35.380 34.208 1.172 RESID 61 (W): H 9.310 9.310 9.229 0.081 RESID 62 (H): N 117.270 117.270 121.039 -3.769 RESID 62 (H): HA 4.600 4.600 5.019 -0.419 RESID 62 (H): CA 59.210 59.210 56.789 2.421 RESID 62 (H): CB 31.200 31.200 30.235 0.965 RESID 62 (H): H 8.430 8.430 9.104 -0.674 RESID 63 (E): N 124.640 124.640 128.583 -3.943 RESID 63 (E): HA 3.827 3.827 3.949 -0.122 RESID 63 (E): CA 61.020 61.020 59.844 1.176 RESID 63 (E): CB 30.310 30.310 29.472 0.838 RESID 63 (E): H 9.040 9.040 8.635 0.405 RESID 64 (A): N 117.050 117.050 118.230 -1.180 RESID 64 (A): HA 4.230 4.230 4.270 -0.040 RESID 64 (A): CA 54.000 54.000 52.981 1.019 RESID 64 (A): CB 18.880 18.880 18.928 -0.048 RESID 64 (A): H 8.680 8.680 8.266 0.414 RESID 65 (C): N 115.380 115.380 117.276 -1.896 RESID 65 (C): HA 4.295 4.295 4.023 0.272 RESID 65 (C): CA 59.850 59.850 60.154 -0.305 RESID 65 (C): CB 32.840 32.840 27.133 5.707 RESID 65 (C): H 7.490 7.490 8.190 -0.700 RESID 66 (F): N 122.020 122.020 123.083 -1.063 RESID 66 (F): HA 3.890 3.890 3.986 -0.096 RESID 66 (F): CA 57.010 57.010 58.603 -1.593 RESID 66 (F): CB 38.070 38.070 38.254 -0.184 RESID 66 (F): H 7.110 7.110 7.578 -0.468 RESID 67 (H): N 121.280 121.280 121.930 -0.650 RESID 67 (H): HA 4.720 4.720 5.307 -0.587 RESID 67 (H): CA 52.730 52.730 53.002 -0.272 RESID 67 (H): CB 32.230 32.230 31.036 1.194 RESID 67 (H): H 7.380 7.380 8.078 -0.698 RESID 68 (C): N 121.590 121.590 119.155 2.435 RESID 68 (C): HA 3.960 3.960 4.757 -0.797 RESID 68 (C): CA 59.790 59.790 57.858 1.931 RESID 68 (C): CB 31.200 31.200 29.194 2.006 RESID 68 (C): H 8.530 8.530 8.413 0.117 RESID 69 (S): N 126.530 126.530 120.020 6.510 RESID 69 (S): HA 4.310 4.310 4.073 0.237 RESID 69 (S): CA 61.760 61.760 60.704 1.056 RESID 69 (S): CB 64.040 64.040 63.328 0.712 RESID 69 (S): H 9.460 9.460 8.754 0.706 RESID 70 (Q): N 122.370 122.370 118.561 3.809 RESID 70 (Q): HA 4.510 4.510 4.440 0.070 RESID 70 (Q): CA 57.840 57.840 57.311 0.529 RESID 70 (Q): CB 30.430 30.430 29.940 0.490 RESID 70 (Q): H 8.980 8.980 7.830 1.150 RESID 71 (C): N 118.860 118.860 116.814 2.046 RESID 71 (C): HA 4.720 4.720 4.683 0.037 RESID 71 (C): CA 59.770 59.770 58.298 1.472 RESID 71 (C): CB 31.910 31.910 27.972 3.938 RESID 71 (C): H 8.220 8.220 7.746 0.474 RESID 72 (R): N 114.380 114.380 115.425 -1.045 RESID 72 (R): HA 3.965 3.965 3.873 0.092 RESID 72 (R): CA 58.030 58.030 57.261 0.769 RESID 72 (R): CB 27.720 27.720 27.426 0.294 RESID 72 (R): H 7.380 7.380 7.733 -0.353 RESID 73 (N): N 121.480 121.480 115.948 5.532 RESID 73 (N): HA 4.630 4.630 4.711 -0.081 RESID 73 (N): CA 54.110 54.110 53.904 0.206 RESID 73 (N): CB 38.870 38.870 39.617 -0.747 RESID 73 (N): H 8.722 8.722 8.089 0.633 RESID 74 (S): N 114.710 114.710 117.604 -2.894 RESID 74 (S): HA 4.060 4.060 4.885 -0.825 RESID 74 (S): CA 59.357 59.357 58.281 1.076 RESID 74 (S): CB 63.300 63.300 62.925 0.375 RESID 74 (S): H 8.690 8.690 8.490 0.200 RESID 75 (L): N 125.757 125.757 127.610 -1.853 RESID 75 (L): HA 4.280 4.280 4.286 -0.006 RESID 75 (L): CA 53.510 53.510 54.907 -1.397 RESID 75 (L): CB 42.200 42.200 41.743 0.457 RESID 75 (L): H 7.970 7.970 8.068 -0.098 RESID 76 (V): N 120.860 120.860 124.641 -3.781 RESID 76 (V): HA 3.570 3.570 3.859 -0.289 RESID 76 (V): CA 65.420 65.420 60.782 4.638 RESID 76 (V): CB 31.540 31.540 34.947 -3.406 RESID 76 (V): H 7.830 7.830 7.903 -0.073 RESID 77 (D): N 122.360 122.360 123.113 -0.753 RESID 77 (D): HA 4.230 4.230 4.551 -0.321 RESID 77 (D): CA 56.200 56.200 55.846 0.354 RESID 77 (D): CB 39.380 39.380 40.982 -1.602 RESID 77 (D): H 8.910 8.910 8.333 0.577 RESID 78 (K): N 118.100 118.100 118.217 -0.117 RESID 78 (K): HA 4.870 4.870 4.684 0.186 RESID 78 (K): CA 56.960 56.960 53.747 3.213 RESID 78 (K): CB 34.680 34.680 33.589 1.091 RESID 78 (K): H 7.660 7.660 7.675 -0.015 RESID 79 (P): HA 4.460 4.460 4.231 0.229 RESID 79 (P): CA 62.520 62.520 62.921 -0.401 RESID 79 (P): CB 32.160 32.160 31.743 0.417 RESID 80 (F): N 114.050 114.050 117.077 -3.027 RESID 80 (F): HA 4.910 4.910 5.070 -0.160 RESID 80 (F): CA 56.060 56.060 55.108 0.952 RESID 80 (F): CB 42.410 42.410 41.922 0.488 RESID 80 (F): H 7.510 7.510 7.183 0.327 RESID 81 (A): N 123.290 123.290 123.708 -0.418 RESID 81 (A): HA 4.310 4.310 4.346 -0.036 RESID 81 (A): CA 50.450 50.450 50.357 0.093 RESID 81 (A): CB 21.920 21.920 18.985 2.936 RESID 81 (A): H 9.030 9.030 9.034 -0.004 RESID 82 (A): N 122.490 122.490 128.350 -5.860 RESID 82 (A): HA 5.110 5.110 4.379 0.731 RESID 82 (A): CA 51.100 51.100 51.926 -0.826 RESID 82 (A): CB 21.130 21.130 18.776 2.354 RESID 82 (A): H 8.240 8.240 8.578 -0.338 RESID 83 (K): N 123.580 123.580 125.665 -2.085 RESID 83 (K): HA 4.490 4.490 4.482 0.008 RESID 83 (K): CA 55.800 55.800 55.375 0.425 RESID 83 (K): CB 34.720 34.720 34.095 0.625 RESID 83 (K): H 8.400 8.400 8.312 0.088 RESID 84 (E): N 125.470 125.470 120.032 5.438 RESID 84 (E): HA 3.820 3.820 4.134 -0.314 RESID 84 (E): CA 58.620 58.620 59.111 -0.492 RESID 84 (E): CB 27.210 27.210 29.653 -2.443 RESID 84 (E): H 9.320 9.320 8.631 0.689 RESID 85 (D): N 118.550 118.550 114.501 4.049 RESID 85 (D): HA 4.600 4.600 4.788 -0.188 RESID 85 (D): CA 55.400 55.400 54.041 1.359 RESID 85 (D): CB 40.400 40.400 41.932 -1.532 RESID 85 (D): H 8.730 8.730 8.305 0.425 RESID 86 (Q): N 119.050 119.050 116.740 2.310 RESID 86 (Q): HA 4.540 4.540 4.663 -0.123 RESID 86 (Q): CA 55.100 55.100 53.883 1.217 RESID 86 (Q): CB 31.110 31.110 31.850 -0.740 RESID 86 (Q): H 8.170 8.170 7.586 0.584 RESID 87 (L): N 123.110 123.110 121.296 1.814 RESID 87 (L): HA 4.620 4.620 5.212 -0.592 RESID 87 (L): CA 54.520 54.520 53.987 0.533 RESID 87 (L): CB 42.700 42.700 44.650 -1.950 RESID 87 (L): H 8.490 8.490 8.475 0.015 RESID 88 (L): N 123.690 123.690 120.111 3.579 RESID 88 (L): HA 5.880 5.880 4.937 0.943 RESID 88 (L): CA 53.340 53.340 52.807 0.533 RESID 88 (L): CB 47.190 47.190 47.816 -0.626 RESID 88 (L): H 8.930 8.930 8.338 0.592 RESID 89 (C): N 122.270 122.270 118.552 3.718 RESID 89 (C): HA 4.780 4.780 4.769 0.011 RESID 89 (C): CA 57.640 57.640 59.029 -1.389 RESID 89 (C): CB 30.940 30.940 27.670 3.270 RESID 89 (C): H 9.430 9.430 9.089 0.341 RESID 90 (T): N 110.620 110.620 116.716 -6.096 RESID 90 (T): HA 3.900 3.900 3.989 -0.089 RESID 90 (T): CA 65.460 65.460 65.811 -0.351 RESID 90 (T): CB 68.670 68.670 68.947 -0.277 RESID 90 (T): H 8.410 8.410 9.012 -0.602 RESID 91 (D): N 123.470 123.470 120.960 2.510 RESID 91 (D): HA 4.490 4.490 4.651 -0.161 RESID 91 (D): CA 57.810 57.810 57.334 0.477 RESID 91 (D): CB 41.160 41.160 40.723 0.437 RESID 91 (D): H 8.150 8.150 8.421 -0.271 RESID 92 (C): N 123.800 123.800 119.589 4.211 RESID 92 (C): HA 3.970 3.970 4.377 -0.407 RESID 92 (C): CA 64.100 64.100 61.315 2.785 RESID 92 (C): CB 30.090 30.090 26.314 3.776 RESID 92 (C): H 8.580 8.580 7.917 0.663 RESID 93 (Y): N 120.730 120.730 120.982 -0.252 RESID 93 (Y): HA 4.140 4.140 4.090 0.050 RESID 93 (Y): CA 60.380 60.380 61.624 -1.244 RESID 93 (Y): CB 39.300 39.300 38.461 0.840 RESID 93 (Y): H 8.540 8.540 9.162 -0.622 RESID 94 (S): N 115.010 115.010 113.167 1.843 RESID 94 (S): HA 4.220 4.220 4.231 -0.011 RESID 94 (S): CA 59.300 59.300 61.672 -2.372 RESID 94 (S): CB 63.660 63.660 62.487 1.173 RESID 94 (S): H 7.750 7.750 8.099 -0.349 RESID 95 (N): N 119.820 119.820 119.432 0.388 RESID 95 (N): HA 4.510 4.510 4.586 -0.076 RESID 95 (N): CA 53.880 53.880 55.572 -1.692 RESID 95 (N): CB 39.300 39.300 39.047 0.253 RESID 95 (N): H 7.780 7.780 7.782 -0.002 RESID 96 (E): N 119.820 119.820 117.063 2.757 RESID 96 (E): HA 4.096 4.096 4.169 -0.073 RESID 96 (E): CA 56.910 56.910 56.926 -0.016 RESID 96 (E): CB 30.220 30.220 29.659 0.561 RESID 96 (E): H 7.950 7.950 7.738 0.212 RESID 97 (Y): N 120.370 120.370 120.623 -0.253 RESID 97 (Y): HA 4.620 4.620 4.065 0.555 RESID 97 (Y): CA 57.700 57.700 59.372 -1.672 RESID 97 (Y): CB 38.710 38.710 38.410 0.299 RESID 97 (Y): H 8.070 8.070 8.530 -0.460 N HA C CA CB H RESID 3 (E): 2.709 0.112 ----- 0.198 0.395 0.218 RESID 4 (R): 2.051 -0.231 ----- 0.676 0.788 -0.236 RESID 5 (F): 0.491 0.026 ----- -0.062 -0.131 -0.437 RESID 6 (D): 1.946 0.226 ----- -1.050 -0.275 0.322 RESID 7 (C): -1.390 -0.513 ----- 0.248 4.706 0.139 RESID 8 (H): -0.468 -0.009 ----- -1.384 -0.630 -0.461 RESID 9 (H): 1.178 0.452 ----- 1.605 0.695 1.262 RESID 10 (C): 0.955 0.216 ----- 0.351 4.481 0.681 RESID 11 (N): -0.817 0.034 ----- 1.166 1.740 -1.071 RESID 12 (E): 2.645 -0.325 ----- 2.131 -0.265 0.602 RESID 13 (S): -3.366 -0.302 ----- 0.849 0.197 -0.141 RESID 14 (L): -0.489 -0.052 ----- -1.761 0.467 1.136 RESID 15 (F): -0.240 -0.129 ----- 4.268 0.147 -0.695 RESID 16 (G): 3.787 ----- ----- 0.096 ----- 0.056 RESID 17 (K): -0.337 -0.022 ----- 0.041 1.700 0.834 RESID 18 (K): -2.958 -0.025 ----- -0.938 -0.162 -0.331 RESID 19 (Y): 1.725 0.427 ----- -0.890 2.497 -0.253 RESID 20 (I): -0.296 -0.117 ----- -0.107 0.838 1.153 RESID 21 (L): 0.654 0.325 ----- 0.100 2.886 0.020 RESID 22 (R): -2.286 -0.048 ----- 1.240 0.030 0.200 RESID 23 (E): 5.073 -0.079 ----- 0.113 -0.567 0.640 RESID 24 (E): -2.924 -0.196 ----- 0.935 -0.213 -0.035 RESID 25 (S): 4.825 0.108 ----- 0.831 0.172 0.148 RESID 26 (P): ----- 0.121 ----- -1.347 1.011 ----- RESID 27 (Y): -5.464 0.927 ----- 1.973 0.279 0.292 RESID 28 (C): 3.352 0.172 ----- -0.305 1.398 1.537 RESID 29 (V): -5.218 -0.011 ----- 0.235 0.346 -0.566 RESID 30 (V): 1.151 0.334 ----- 0.332 0.411 -0.438 RESID 31 (C): 6.669 -0.054 ----- 1.633 4.040 1.398 RESID 32 (F): -0.281 0.105 ----- 0.808 0.897 1.214 RESID 33 (E): -0.278 -0.309 ----- -0.239 0.251 0.473 RESID 34 (T): -1.530 -0.206 ----- -0.125 0.501 -0.369 RESID 35 (L): -0.633 -0.296 ----- -0.347 0.171 -0.069 RESID 36 (F): -0.107 0.183 ----- 0.484 2.329 1.097 RESID 37 (A): -1.339 -0.037 ----- 0.601 -0.001 -0.802 RESID 38 (N): 0.309 -0.215 ----- 0.280 -1.398 0.501 RESID 39 (T): 0.475 -0.316 ----- -0.985 0.401 0.333 RESID 40 (C): -1.428 -0.141 ----- 1.107 4.929 -0.508 RESID 41 (E): 2.964 -0.161 ----- -0.540 0.995 0.154 RESID 42 (E): 1.238 0.227 ----- -0.150 1.156 0.384 RESID 43 (C): -0.572 0.423 ----- -1.218 2.609 0.038 RESID 44 (G): 5.383 ----- ----- 1.154 ----- -0.648 RESID 45 (K): -0.612 0.172 ----- 1.589 -0.479 0.339 RESID 46 (P): ----- -0.044 ----- -0.342 0.445 ----- RESID 47 (I): 2.041 -0.465 ----- 0.379 -0.231 -0.382 RESID 48 (G): -0.211 ----- ----- 0.061 ----- 0.085 RESID 49 (C): -6.503 0.053 ----- 0.596 0.577 0.581 RESID 50 (D): -0.726 -0.078 ----- -1.473 0.265 0.520 RESID 51 (C): 1.061 -0.121 ----- 0.821 -1.319 0.352 RESID 52 (K): 0.804 -0.079 ----- 0.723 1.850 0.058 RESID 53 (D): 2.020 -0.476 ----- 0.166 1.456 0.011 RESID 54 (L): 5.035 -0.094 ----- -2.171 -1.617 -0.190 RESID 55 (S): -7.368 0.517 ----- -0.767 2.656 -0.238 RESID 56 (Y): -3.695 -0.010 ----- 0.083 -0.777 -0.234 RESID 57 (K): -3.054 -0.444 ----- 0.973 -2.615 0.345 RESID 58 (D): ----- -0.418 ----- -0.387 -0.423 -0.232 RESID 59 (R): 4.414 -0.150 ----- 1.406 0.207 0.631 RESID 60 (H): 0.826 -0.358 ----- -0.173 -1.029 0.217 RESID 61 (W): 1.771 1.148 ----- 0.283 1.172 0.081 RESID 62 (H): -3.769 -0.419 ----- 2.421 0.965 -0.674 RESID 63 (E): -3.943 -0.122 ----- 1.176 0.838 0.405 RESID 64 (A): -1.180 -0.040 ----- 1.019 -0.048 0.414 RESID 65 (C): -1.896 0.272 ----- -0.305 5.707 -0.700 RESID 66 (F): -1.063 -0.096 ----- -1.593 -0.184 -0.468 RESID 67 (H): -0.650 -0.587 ----- -0.272 1.194 -0.698 RESID 68 (C): 2.435 -0.797 ----- 1.931 2.006 0.117 RESID 69 (S): 6.510 0.237 ----- 1.056 0.712 0.706 RESID 70 (Q): 3.809 0.070 ----- 0.529 0.490 1.150 RESID 71 (C): 2.046 0.037 ----- 1.472 3.938 0.474 RESID 72 (R): -1.045 0.092 ----- 0.769 0.294 -0.353 RESID 73 (N): 5.532 -0.081 ----- 0.206 -0.747 0.633 RESID 74 (S): -2.894 -0.825 ----- 1.076 0.375 0.200 RESID 75 (L): -1.853 -0.006 ----- -1.397 0.457 -0.098 RESID 76 (V): -3.781 -0.289 ----- 4.638 -3.406 -0.073 RESID 77 (D): -0.753 -0.321 ----- 0.354 -1.602 0.577 RESID 78 (K): -0.117 0.186 ----- 3.213 1.091 -0.015 RESID 79 (P): ----- 0.229 ----- -0.401 0.417 ----- RESID 80 (F): -3.027 -0.160 ----- 0.952 0.488 0.327 RESID 81 (A): -0.418 -0.036 ----- 0.093 2.936 -0.004 RESID 82 (A): -5.860 0.731 ----- -0.826 2.354 -0.338 RESID 83 (K): -2.085 0.008 ----- 0.425 0.625 0.088 RESID 84 (E): 5.438 -0.314 ----- -0.492 -2.443 0.689 RESID 85 (D): 4.049 -0.188 ----- 1.359 -1.532 0.425 RESID 86 (Q): 2.310 -0.123 ----- 1.217 -0.740 0.584 RESID 87 (L): 1.814 -0.592 ----- 0.533 -1.950 0.015 RESID 88 (L): 3.579 0.943 ----- 0.533 -0.626 0.592 RESID 89 (C): 3.718 0.011 ----- -1.389 3.270 0.341 RESID 90 (T): -6.096 -0.089 ----- -0.351 -0.277 -0.602 RESID 91 (D): 2.510 -0.161 ----- 0.477 0.437 -0.271 RESID 92 (C): 4.211 -0.407 ----- 2.785 3.776 0.663 RESID 93 (Y): -0.252 0.050 ----- -1.244 0.840 -0.622 RESID 94 (S): 1.843 -0.011 ----- -2.372 1.173 -0.349 RESID 95 (N): 0.388 -0.076 ----- -1.692 0.253 -0.002 RESID 96 (E): 2.757 -0.073 ----- -0.016 0.561 0.212 RESID 97 (Y): -0.253 0.555 ----- -1.672 0.299 -0.460 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 92 Average Difference: -0.246 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 99 Average Difference: 0.011 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 96 Average Difference: -0.277 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 93 Average Difference: -0.667 +/- 1.623 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 93 Average Difference: -0.136 +/- 0.540 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.073 -2.503 RESID 2 (T): HA 4.240 4.240 4.548 -0.308 RESID 2 (T): CA 62.130 62.130 62.984 -0.854 RESID 2 (T): CB 69.250 69.250 69.230 0.020 RESID 2 (T): H 8.090 8.090 8.280 -0.190 RESID 3 (E): N 122.880 122.880 121.225 1.655 RESID 3 (E): HA 4.280 4.280 4.396 -0.116 RESID 3 (E): CA 56.860 56.860 55.673 1.187 RESID 3 (E): CB 30.570 30.570 30.526 0.044 RESID 3 (E): H 8.280 8.280 8.007 0.273 RESID 4 (R): N 121.330 121.330 119.293 2.037 RESID 4 (R): HA 4.300 4.300 4.590 -0.290 RESID 4 (R): CA 55.870 55.870 55.078 0.792 RESID 4 (R): CB 31.640 31.640 30.895 0.745 RESID 4 (R): H 8.280 8.280 8.528 -0.248 RESID 5 (F): N 125.490 125.490 123.969 1.521 RESID 5 (F): HA 4.610 4.610 4.598 0.012 RESID 5 (F): CA 56.380 56.380 56.373 0.007 RESID 5 (F): CB 39.560 39.560 39.657 -0.097 RESID 5 (F): H 8.290 8.290 8.724 -0.434 RESID 6 (D): N 123.260 123.260 121.809 1.451 RESID 6 (D): HA 5.045 5.045 4.783 0.262 RESID 6 (D): CA 52.180 52.180 52.897 -0.717 RESID 6 (D): CB 44.210 44.210 44.511 -0.301 RESID 6 (D): H 7.940 7.940 7.610 0.330 RESID 7 (C): N 121.440 121.440 122.914 -1.474 RESID 7 (C): HA 3.960 3.960 4.442 -0.482 RESID 7 (C): CA 59.820 59.820 59.510 0.310 RESID 7 (C): CB 30.950 30.950 26.133 4.817 RESID 7 (C): H 8.700 8.700 8.594 0.106 RESID 8 (H): N 129.390 129.390 129.491 -0.101 RESID 8 (H): HA 4.200 4.200 4.206 -0.006 RESID 8 (H): CA 58.240 58.240 59.642 -1.402 RESID 8 (H): CB 29.480 29.480 30.130 -0.649 RESID 8 (H): H 9.160 9.160 9.577 -0.417 RESID 9 (H): N 118.740 118.740 116.907 1.833 RESID 9 (H): HA 4.880 4.880 4.566 0.314 RESID 9 (H): CA 58.680 58.680 57.105 1.575 RESID 9 (H): CB 31.040 31.040 30.304 0.736 RESID 9 (H): H 9.270 9.270 8.068 1.202 RESID 10 (C): N 118.600 118.600 117.144 1.456 RESID 10 (C): HA 4.600 4.600 4.422 0.178 RESID 10 (C): CA 59.600 59.600 59.047 0.553 RESID 10 (C): CB 32.330 32.330 27.791 4.539 RESID 10 (C): H 8.550 8.550 7.821 0.729 RESID 11 (N): N 116.220 116.220 118.068 -1.848 RESID 11 (N): HA 4.410 4.410 4.383 0.026 RESID 11 (N): CA 55.640 55.640 54.432 1.208 RESID 11 (N): CB 38.200 38.200 37.258 0.943 RESID 11 (N): H 7.690 7.690 8.658 -0.968 RESID 12 (E): N 120.330 120.330 116.873 3.457 RESID 12 (E): HA 4.220 4.220 4.497 -0.277 RESID 12 (E): CA 56.700 56.700 55.081 1.619 RESID 12 (E): CB 30.910 30.910 30.610 0.300 RESID 12 (E): H 8.210 8.210 7.700 0.510 RESID 13 (S): N 116.190 116.190 119.895 -3.705 RESID 13 (S): HA 4.060 4.060 4.498 -0.438 RESID 13 (S): CA 59.350 59.350 58.449 0.901 RESID 13 (S): CB 63.820 63.820 63.607 0.213 RESID 13 (S): H 8.520 8.520 8.669 -0.149 RESID 14 (L): N 126.060 126.060 126.469 -0.409 RESID 14 (L): HA 4.310 4.310 4.350 -0.040 RESID 14 (L): CA 54.100 54.100 55.883 -1.782 RESID 14 (L): CB 42.200 42.200 41.702 0.498 RESID 14 (L): H 8.910 8.910 7.737 1.173 RESID 15 (F): N 120.660 120.660 120.915 -0.255 RESID 15 (F): HA 4.480 4.480 4.609 -0.129 RESID 15 (F): CA 60.400 60.400 56.139 4.261 RESID 15 (F): CB 38.130 38.130 37.977 0.153 RESID 15 (F): H 7.820 7.820 8.510 -0.690 RESID 16 (G): N 114.730 114.730 110.925 3.805 RESID 16 (G): CA 45.900 45.900 45.812 0.088 RESID 16 (G): H 8.860 8.860 8.803 0.057 RESID 17 (K): N 119.580 119.580 119.813 -0.233 RESID 17 (K): HA 4.480 4.480 4.475 0.005 RESID 17 (K): CA 54.460 54.460 54.548 -0.088 RESID 17 (K): CB 35.800 35.800 33.995 1.805 RESID 17 (K): H 8.030 8.030 7.260 0.770 RESID 18 (K): N 120.330 120.330 122.046 -1.716 RESID 18 (K): HA 4.280 4.280 4.332 -0.052 RESID 18 (K): CA 56.800 56.800 57.539 -0.739 RESID 18 (K): CB 33.010 33.010 33.047 -0.037 RESID 18 (K): H 8.190 8.190 8.545 -0.355 RESID 19 (Y): N 117.500 117.500 114.409 3.091 RESID 19 (Y): HA 5.240 5.240 4.790 0.450 RESID 19 (Y): CA 55.340 55.340 56.403 -1.063 RESID 19 (Y): CB 42.850 42.850 40.233 2.617 RESID 19 (Y): H 7.610 7.610 7.894 -0.284 RESID 20 (I): N 121.430 121.430 121.909 -0.479 RESID 20 (I): HA 4.137 4.137 4.253 -0.116 RESID 20 (I): CA 60.010 60.010 60.142 -0.133 RESID 20 (I): CB 41.570 41.570 40.498 1.073 RESID 20 (I): H 9.350 9.350 8.236 1.114 RESID 21 (L): N 126.720 126.720 126.098 0.622 RESID 21 (L): HA 5.090 5.090 4.772 0.318 RESID 21 (L): CA 54.020 54.020 53.921 0.099 RESID 21 (L): CB 43.720 43.720 40.861 2.859 RESID 21 (L): H 8.530 8.530 8.508 0.022 RESID 22 (R): N 123.930 123.930 125.516 -1.586 RESID 22 (R): HA 4.440 4.440 4.517 -0.077 RESID 22 (R): CA 55.600 55.600 54.160 1.440 RESID 22 (R): CB 32.280 32.280 32.543 -0.263 RESID 22 (R): H 9.080 9.080 8.858 0.222 RESID 23 (E): N 128.500 128.500 124.784 3.716 RESID 23 (E): HA 3.840 3.840 3.938 -0.098 RESID 23 (E): CA 58.030 58.030 57.710 0.320 RESID 23 (E): CB 27.200 27.200 27.846 -0.646 RESID 23 (E): H 9.610 9.610 8.994 0.616 RESID 24 (E): N 110.300 110.300 113.398 -3.098 RESID 24 (E): HA 3.780 3.780 3.938 -0.158 RESID 24 (E): CA 58.320 58.320 57.219 1.101 RESID 24 (E): CB 28.220 28.220 28.198 0.022 RESID 24 (E): H 8.660 8.660 8.656 0.004 RESID 25 (S): N 117.700 117.700 113.119 4.581 RESID 25 (S): HA 4.890 4.890 4.818 0.072 RESID 25 (S): CA 56.540 56.540 55.446 1.094 RESID 25 (S): CB 64.720 64.720 64.993 -0.273 RESID 25 (S): H 7.900 7.900 7.707 0.193 RESID 26 (P): HA 4.995 4.995 4.842 0.153 RESID 26 (P): CA 61.750 61.750 63.024 -1.274 RESID 26 (P): CB 32.660 32.660 31.694 0.966 RESID 27 (Y): N 118.100 118.100 123.617 -5.517 RESID 27 (Y): HA 5.910 5.910 4.979 0.931 RESID 27 (Y): CA 56.830 56.830 54.846 1.984 RESID 27 (Y): CB 42.810 42.810 42.539 0.271 RESID 27 (Y): H 9.040 9.040 8.690 0.350 RESID 28 (C): N 122.230 122.230 119.436 2.794 RESID 28 (C): HA 4.850 4.850 4.677 0.173 RESID 28 (C): CA 58.110 58.110 58.411 -0.301 RESID 28 (C): CB 30.530 30.530 29.227 1.303 RESID 28 (C): H 9.850 9.850 8.374 1.476 RESID 29 (V): N 118.200 118.200 122.732 -4.532 RESID 29 (V): HA 3.650 3.650 3.687 -0.037 RESID 29 (V): CA 67.400 67.400 66.542 0.858 RESID 29 (V): CB 31.860 31.860 31.024 0.836 RESID 29 (V): H 8.430 8.430 9.062 -0.632 RESID 30 (V): N 119.570 119.570 119.073 0.497 RESID 30 (V): HA 3.860 3.860 3.564 0.296 RESID 30 (V): CA 66.450 66.450 66.164 0.286 RESID 30 (V): CB 31.540 31.540 31.108 0.433 RESID 30 (V): H 7.700 7.700 8.250 -0.550 RESID 31 (C): N 125.890 125.890 119.232 6.658 RESID 31 (C): HA 3.830 3.830 3.888 -0.058 RESID 31 (C): CA 65.850 65.850 64.249 1.601 RESID 31 (C): CB 29.510 29.510 25.484 4.026 RESID 31 (C): H 9.050 9.050 7.676 1.374 RESID 32 (F): N 119.000 119.000 119.289 -0.289 RESID 32 (F): HA 3.780 3.780 3.661 0.119 RESID 32 (F): CA 62.610 62.610 61.758 0.852 RESID 32 (F): CB 39.920 39.920 39.025 0.895 RESID 32 (F): H 9.080 9.080 7.871 1.209 RESID 33 (E): N 117.470 117.470 118.163 -0.693 RESID 33 (E): HA 3.760 3.760 4.040 -0.280 RESID 33 (E): CA 59.210 59.210 59.399 -0.189 RESID 33 (E): CB 29.480 29.480 29.222 0.258 RESID 33 (E): H 8.510 8.510 8.210 0.300 RESID 34 (T): N 114.140 114.140 115.422 -1.282 RESID 34 (T): HA 3.730 3.730 3.896 -0.166 RESID 34 (T): CA 65.890 65.890 66.081 -0.191 RESID 34 (T): CB 69.210 69.210 68.729 0.481 RESID 34 (T): H 7.880 7.880 8.287 -0.407 RESID 35 (L): N 117.980 117.980 119.037 -1.057 RESID 35 (L): HA 3.650 3.650 3.894 -0.244 RESID 35 (L): CA 56.860 56.860 57.254 -0.394 RESID 35 (L): CB 41.870 41.870 41.739 0.131 RESID 35 (L): H 7.660 7.660 7.955 -0.295 RESID 36 (F): N 113.900 113.900 113.790 0.110 RESID 36 (F): HA 4.597 4.597 4.576 0.021 RESID 36 (F): CA 56.860 56.860 55.923 0.937 RESID 36 (F): CB 40.570 40.570 37.653 2.917 RESID 36 (F): H 7.730 7.730 6.765 0.965 RESID 37 (A): N 121.920 121.920 123.650 -1.730 RESID 37 (A): HA 4.070 4.070 4.078 -0.008 RESID 37 (A): CA 52.900 52.900 52.416 0.484 RESID 37 (A): CB 19.770 19.770 19.593 0.177 RESID 37 (A): H 7.090 7.090 7.883 -0.793 RESID 38 (N): N 119.230 119.230 118.748 0.482 RESID 38 (N): HA 4.450 4.450 4.686 -0.236 RESID 38 (N): CA 52.850 52.850 52.631 0.219 RESID 38 (N): CB 38.950 38.950 39.633 -0.683 RESID 38 (N): H 8.790 8.790 8.208 0.582 RESID 39 (T): N 116.330 116.330 116.039 0.291 RESID 39 (T): HA 3.990 3.990 4.333 -0.343 RESID 39 (T): CA 62.130 62.130 62.334 -0.204 RESID 39 (T): CB 69.920 69.920 69.643 0.277 RESID 39 (T): H 8.540 8.540 8.198 0.342 RESID 40 (C): N 126.950 126.950 127.915 -0.965 RESID 40 (C): HA 4.300 4.300 4.429 -0.129 RESID 40 (C): CA 58.350 58.350 57.116 1.234 RESID 40 (C): CB 31.600 31.600 26.751 4.849 RESID 40 (C): H 7.940 7.940 8.426 -0.486 RESID 41 (E): N 130.560 130.560 127.524 3.036 RESID 41 (E): HA 3.690 3.690 3.844 -0.154 RESID 41 (E): CA 58.600 58.600 59.107 -0.507 RESID 41 (E): CB 30.460 30.460 29.428 1.032 RESID 41 (E): H 8.810 8.810 8.670 0.140 RESID 42 (E): N 119.680 119.680 118.464 1.216 RESID 42 (E): HA 4.570 4.570 4.329 0.241 RESID 42 (E): CA 58.000 58.000 58.088 -0.088 RESID 42 (E): CB 31.680 31.680 30.540 1.140 RESID 42 (E): H 8.500 8.500 8.083 0.417 RESID 43 (C): N 115.600 115.600 116.322 -0.722 RESID 43 (C): HA 5.010 5.010 4.610 0.400 RESID 43 (C): CA 58.810 58.810 60.108 -1.298 RESID 43 (C): CB 31.580 31.580 29.030 2.550 RESID 43 (C): H 8.120 8.120 8.022 0.098 RESID 44 (G): N 112.100 112.100 106.841 5.259 RESID 44 (G): CA 46.420 46.420 45.371 1.049 RESID 44 (G): H 7.900 7.900 8.550 -0.650 RESID 45 (K): N 121.210 121.210 121.941 -0.731 RESID 45 (K): HA 4.840 4.840 4.648 0.192 RESID 45 (K): CA 54.360 54.360 52.940 1.421 RESID 45 (K): CB 32.430 32.430 32.933 -0.503 RESID 45 (K): H 8.180 8.180 7.860 0.320 RESID 46 (P): HA 4.477 4.477 4.584 -0.107 RESID 46 (P): CA 62.700 62.700 63.020 -0.320 RESID 46 (P): CB 32.490 32.490 32.085 0.405 RESID 47 (I): N 125.280 125.280 123.140 2.140 RESID 47 (I): HA 3.830 3.830 4.299 -0.469 RESID 47 (I): CA 61.040 61.040 60.671 0.369 RESID 47 (I): CB 37.440 37.440 37.654 -0.214 RESID 47 (I): H 8.540 8.540 8.882 -0.342 RESID 48 (G): N 114.120 114.120 114.320 -0.200 RESID 48 (G): CA 45.240 45.240 44.716 0.524 RESID 48 (G): H 8.660 8.660 8.554 0.106 RESID 49 (C): N 117.140 117.140 118.294 -1.154 RESID 49 (C): HA 4.280 4.280 4.410 -0.130 RESID 49 (C): CA 60.880 60.880 58.786 2.094 RESID 49 (C): CB 27.650 27.650 27.589 0.061 RESID 49 (C): H 9.210 9.210 8.946 0.264 RESID 50 (D): N 119.300 119.300 121.111 -1.811 RESID 50 (D): HA 4.620 4.620 4.623 -0.003 RESID 50 (D): CA 54.160 54.160 55.148 -0.988 RESID 50 (D): CB 40.380 40.380 40.229 0.151 RESID 50 (D): H 8.800 8.800 8.587 0.213 RESID 51 (C): N 118.150 118.150 116.882 1.268 RESID 51 (C): HA 4.620 4.620 4.693 -0.073 RESID 51 (C): CA 58.030 58.030 56.986 1.044 RESID 51 (C): CB 30.090 30.090 31.676 -1.586 RESID 51 (C): H 7.590 7.590 7.086 0.504 RESID 52 (K): N 123.800 123.800 122.551 1.249 RESID 52 (K): HA 4.180 4.180 4.355 -0.175 RESID 52 (K): CA 57.240 57.240 56.110 1.130 RESID 52 (K): CB 33.030 33.030 30.588 2.442 RESID 52 (K): H 8.600 8.600 8.463 0.137 RESID 53 (D): N 124.900 124.900 123.756 1.144 RESID 53 (D): HA 4.230 4.230 4.744 -0.514 RESID 53 (D): CA 53.130 53.130 52.637 0.493 RESID 53 (D): CB 42.230 42.230 40.774 1.456 RESID 53 (D): H 8.250 8.250 8.350 -0.100 RESID 54 (L): N 130.160 130.160 124.725 5.435 RESID 54 (L): HA 4.440 4.440 4.594 -0.154 RESID 54 (L): CA 53.340 53.340 55.097 -1.757 RESID 54 (L): CB 41.170 41.170 43.203 -2.033 RESID 54 (L): H 8.670 8.670 9.011 -0.341 RESID 55 (S): N 113.820 113.820 121.963 -8.143 RESID 55 (S): HA 5.580 5.580 5.285 0.295 RESID 55 (S): CA 55.850 55.850 57.328 -1.478 RESID 55 (S): CB 67.300 67.300 64.631 2.669 RESID 55 (S): H 8.160 8.160 8.627 -0.467 RESID 56 (Y): N 122.610 122.610 124.776 -2.166 RESID 56 (Y): HA 4.620 4.620 4.652 -0.032 RESID 56 (Y): CA 58.810 58.810 58.527 0.283 RESID 56 (Y): CB 41.000 41.000 42.822 -1.822 RESID 56 (Y): H 8.450 8.450 9.021 -0.571 RESID 57 (K): N 126.020 126.020 128.369 -2.349 RESID 57 (K): HA 3.470 3.470 3.874 -0.404 RESID 57 (K): CA 58.100 58.100 57.405 0.695 RESID 57 (K): CB 29.480 29.480 32.039 -2.559 RESID 57 (K): H 8.920 8.920 8.645 0.275 RESID 58 (D): HA 3.830 3.830 4.185 -0.355 RESID 58 (D): CA 54.900 54.900 55.506 -0.606 RESID 58 (D): CB 40.080 40.080 40.703 -0.622 RESID 58 (D): H 8.400 8.400 8.634 -0.234 RESID 59 (R): N 121.190 121.190 116.496 4.694 RESID 59 (R): HA 4.250 4.250 4.284 -0.034 RESID 59 (R): CA 55.580 55.580 54.250 1.330 RESID 59 (R): CB 33.460 33.460 33.682 -0.222 RESID 59 (R): H 7.980 7.980 7.808 0.172 RESID 60 (H): N 118.420 118.420 117.563 0.857 RESID 60 (H): HA 5.270 5.270 5.584 -0.314 RESID 60 (H): CA 55.010 55.010 55.003 0.007 RESID 60 (H): CB 32.380 32.380 33.363 -0.983 RESID 60 (H): H 8.350 8.350 8.080 0.270 RESID 61 (W): N 119.990 119.990 118.504 1.486 RESID 61 (W): HA 5.930 5.930 4.796 1.134 RESID 61 (W): CA 57.400 57.400 57.097 0.303 RESID 61 (W): CB 35.380 35.380 34.236 1.144 RESID 61 (W): H 9.310 9.310 9.361 -0.051 RESID 62 (H): N 117.270 117.270 121.045 -3.775 RESID 62 (H): HA 4.600 4.600 4.896 -0.296 RESID 62 (H): CA 59.210 59.210 57.110 2.100 RESID 62 (H): CB 31.200 31.200 30.341 0.859 RESID 62 (H): H 8.430 8.430 9.155 -0.725 RESID 63 (E): N 124.640 124.640 128.244 -3.604 RESID 63 (E): HA 3.827 3.827 3.949 -0.122 RESID 63 (E): CA 61.020 61.020 59.991 1.029 RESID 63 (E): CB 30.310 30.310 29.621 0.689 RESID 63 (E): H 9.040 9.040 8.257 0.783 RESID 64 (A): N 117.050 117.050 117.528 -0.478 RESID 64 (A): HA 4.230 4.230 4.412 -0.182 RESID 64 (A): CA 54.000 54.000 53.005 0.995 RESID 64 (A): CB 18.880 18.880 18.877 0.003 RESID 64 (A): H 8.680 8.680 8.304 0.376 RESID 65 (C): N 115.380 115.380 117.169 -1.789 RESID 65 (C): HA 4.295 4.295 4.160 0.135 RESID 65 (C): CA 59.850 59.850 60.278 -0.428 RESID 65 (C): CB 32.840 32.840 26.937 5.903 RESID 65 (C): H 7.490 7.490 8.149 -0.659 RESID 66 (F): N 122.020 122.020 122.961 -0.941 RESID 66 (F): HA 3.890 3.890 3.799 0.091 RESID 66 (F): CA 57.010 57.010 58.540 -1.530 RESID 66 (F): CB 38.070 38.070 38.244 -0.174 RESID 66 (F): H 7.110 7.110 7.559 -0.449 RESID 67 (H): N 121.280 121.280 121.756 -0.476 RESID 67 (H): HA 4.720 4.720 5.192 -0.472 RESID 67 (H): CA 52.730 52.730 53.293 -0.563 RESID 67 (H): CB 32.230 32.230 30.961 1.269 RESID 67 (H): H 7.380 7.380 7.587 -0.207 RESID 68 (C): N 121.590 121.590 119.337 2.253 RESID 68 (C): HA 3.960 3.960 4.848 -0.888 RESID 68 (C): CA 59.790 59.790 57.865 1.925 RESID 68 (C): CB 31.200 31.200 29.565 1.635 RESID 68 (C): H 8.530 8.530 8.429 0.101 RESID 69 (S): N 126.530 126.530 120.806 5.724 RESID 69 (S): HA 4.310 4.310 4.144 0.166 RESID 69 (S): CA 61.760 61.760 60.955 0.805 RESID 69 (S): CB 64.040 64.040 63.109 0.931 RESID 69 (S): H 9.460 9.460 8.746 0.714 RESID 70 (Q): N 122.370 122.370 118.866 3.504 RESID 70 (Q): HA 4.510 4.510 4.442 0.068 RESID 70 (Q): CA 57.840 57.840 57.579 0.261 RESID 70 (Q): CB 30.430 30.430 29.633 0.797 RESID 70 (Q): H 8.980 8.980 8.001 0.979 RESID 71 (C): N 118.860 118.860 116.242 2.618 RESID 71 (C): HA 4.720 4.720 4.671 0.049 RESID 71 (C): CA 59.770 59.770 58.447 1.323 RESID 71 (C): CB 31.910 31.910 26.950 4.960 RESID 71 (C): H 8.220 8.220 7.756 0.464 RESID 72 (R): N 114.380 114.380 116.229 -1.849 RESID 72 (R): HA 3.965 3.965 3.798 0.167 RESID 72 (R): CA 58.030 58.030 57.138 0.892 RESID 72 (R): CB 27.720 27.720 27.389 0.331 RESID 72 (R): H 7.380 7.380 7.907 -0.527 RESID 73 (N): N 121.480 121.480 116.069 5.411 RESID 73 (N): HA 4.630 4.630 4.618 0.012 RESID 73 (N): CA 54.110 54.110 53.996 0.114 RESID 73 (N): CB 38.870 38.870 39.689 -0.819 RESID 73 (N): H 8.722 8.722 8.093 0.629 RESID 74 (S): N 114.710 114.710 118.073 -3.363 RESID 74 (S): HA 4.060 4.060 4.764 -0.704 RESID 74 (S): CA 59.357 59.357 58.483 0.874 RESID 74 (S): CB 63.300 63.300 63.017 0.283 RESID 74 (S): H 8.690 8.690 8.517 0.173 RESID 75 (L): N 125.757 125.757 127.639 -1.882 RESID 75 (L): HA 4.280 4.280 4.386 -0.106 RESID 75 (L): CA 53.510 53.510 54.688 -1.177 RESID 75 (L): CB 42.200 42.200 42.317 -0.117 RESID 75 (L): H 7.970 7.970 8.054 -0.084 RESID 76 (V): N 120.860 120.860 123.530 -2.670 RESID 76 (V): HA 3.570 3.570 3.854 -0.284 RESID 76 (V): CA 65.420 65.420 60.873 4.547 RESID 76 (V): CB 31.540 31.540 35.894 -4.354 RESID 76 (V): H 7.830 7.830 7.952 -0.122 RESID 77 (D): N 122.360 122.360 122.915 -0.555 RESID 77 (D): HA 4.230 4.230 4.485 -0.255 RESID 77 (D): CA 56.200 56.200 55.749 0.451 RESID 77 (D): CB 39.380 39.380 40.885 -1.505 RESID 77 (D): H 8.910 8.910 8.492 0.418 RESID 78 (K): N 118.100 118.100 118.385 -0.285 RESID 78 (K): HA 4.870 4.870 4.635 0.235 RESID 78 (K): CA 56.960 56.960 53.699 3.261 RESID 78 (K): CB 34.680 34.680 33.744 0.936 RESID 78 (K): H 7.660 7.660 7.605 0.055 RESID 79 (P): HA 4.460 4.460 4.228 0.232 RESID 79 (P): CA 62.520 62.520 62.966 -0.446 RESID 79 (P): CB 32.160 32.160 31.858 0.302 RESID 80 (F): N 114.050 114.050 117.068 -3.018 RESID 80 (F): HA 4.910 4.910 5.074 -0.164 RESID 80 (F): CA 56.060 56.060 55.078 0.982 RESID 80 (F): CB 42.410 42.410 41.972 0.438 RESID 80 (F): H 7.510 7.510 7.197 0.313 RESID 81 (A): N 123.290 123.290 123.800 -0.510 RESID 81 (A): HA 4.310 4.310 4.361 -0.051 RESID 81 (A): CA 50.450 50.450 50.403 0.048 RESID 81 (A): CB 21.920 21.920 18.971 2.949 RESID 81 (A): H 9.030 9.030 8.940 0.090 RESID 82 (A): N 122.490 122.490 129.246 -6.756 RESID 82 (A): HA 5.110 5.110 4.395 0.715 RESID 82 (A): CA 51.100 51.100 51.674 -0.574 RESID 82 (A): CB 21.130 21.130 18.804 2.326 RESID 82 (A): H 8.240 8.240 8.647 -0.407 RESID 83 (K): N 123.580 123.580 125.414 -1.834 RESID 83 (K): HA 4.490 4.490 4.512 -0.022 RESID 83 (K): CA 55.800 55.800 55.326 0.474 RESID 83 (K): CB 34.720 34.720 34.090 0.630 RESID 83 (K): H 8.400 8.400 8.281 0.119 RESID 84 (E): N 125.470 125.470 120.911 4.559 RESID 84 (E): HA 3.820 3.820 4.128 -0.308 RESID 84 (E): CA 58.620 58.620 59.192 -0.572 RESID 84 (E): CB 27.210 27.210 29.632 -2.422 RESID 84 (E): H 9.320 9.320 8.733 0.587 RESID 85 (D): N 118.550 118.550 114.482 4.068 RESID 85 (D): HA 4.600 4.600 4.789 -0.189 RESID 85 (D): CA 55.400 55.400 53.961 1.439 RESID 85 (D): CB 40.400 40.400 41.943 -1.543 RESID 85 (D): H 8.730 8.730 8.323 0.407 RESID 86 (Q): N 119.050 119.050 116.696 2.354 RESID 86 (Q): HA 4.540 4.540 4.689 -0.149 RESID 86 (Q): CA 55.100 55.100 53.853 1.247 RESID 86 (Q): CB 31.110 31.110 31.852 -0.742 RESID 86 (Q): H 8.170 8.170 7.593 0.577 RESID 87 (L): N 123.110 123.110 121.348 1.762 RESID 87 (L): HA 4.620 4.620 5.197 -0.577 RESID 87 (L): CA 54.520 54.520 54.029 0.491 RESID 87 (L): CB 42.700 42.700 44.565 -1.865 RESID 87 (L): H 8.490 8.490 8.529 -0.039 RESID 88 (L): N 123.690 123.690 120.188 3.502 RESID 88 (L): HA 5.880 5.880 4.963 0.917 RESID 88 (L): CA 53.340 53.340 52.809 0.531 RESID 88 (L): CB 47.190 47.190 47.808 -0.618 RESID 88 (L): H 8.930 8.930 8.329 0.601 RESID 89 (C): N 122.270 122.270 119.701 2.569 RESID 89 (C): HA 4.780 4.780 4.834 -0.054 RESID 89 (C): CA 57.640 57.640 59.243 -1.603 RESID 89 (C): CB 30.940 30.940 28.144 2.796 RESID 89 (C): H 9.430 9.430 9.014 0.416 RESID 90 (T): N 110.620 110.620 117.416 -6.796 RESID 90 (T): HA 3.900 3.900 3.975 -0.075 RESID 90 (T): CA 65.460 65.460 65.955 -0.495 RESID 90 (T): CB 68.670 68.670 68.791 -0.121 RESID 90 (T): H 8.410 8.410 8.894 -0.484 RESID 91 (D): N 123.470 123.470 122.152 1.318 RESID 91 (D): HA 4.490 4.490 4.641 -0.151 RESID 91 (D): CA 57.810 57.810 57.049 0.761 RESID 91 (D): CB 41.160 41.160 40.102 1.058 RESID 91 (D): H 8.150 8.150 8.479 -0.329 RESID 92 (C): N 123.800 123.800 119.855 3.945 RESID 92 (C): HA 3.970 3.970 4.257 -0.287 RESID 92 (C): CA 64.100 64.100 61.808 2.292 RESID 92 (C): CB 30.090 30.090 25.898 4.192 RESID 92 (C): H 8.580 8.580 7.621 0.959 RESID 93 (Y): N 120.730 120.730 120.634 0.096 RESID 93 (Y): HA 4.140 4.140 4.049 0.091 RESID 93 (Y): CA 60.380 60.380 61.594 -1.214 RESID 93 (Y): CB 39.300 39.300 38.240 1.060 RESID 93 (Y): H 8.540 8.540 9.152 -0.612 RESID 94 (S): N 115.010 115.010 113.772 1.238 RESID 94 (S): HA 4.220 4.220 4.122 0.098 RESID 94 (S): CA 59.300 59.300 61.852 -2.552 RESID 94 (S): CB 63.660 63.660 62.823 0.837 RESID 94 (S): H 7.750 7.750 8.073 -0.323 RESID 95 (N): N 119.820 119.820 117.177 2.643 RESID 95 (N): HA 4.510 4.510 4.515 -0.005 RESID 95 (N): CA 53.880 53.880 55.558 -1.678 RESID 95 (N): CB 39.300 39.300 38.689 0.611 RESID 95 (N): H 7.780 7.780 7.767 0.013 RESID 96 (E): N 119.820 119.820 117.866 1.954 RESID 96 (E): HA 4.096 4.096 4.140 -0.044 RESID 96 (E): CA 56.910 56.910 57.414 -0.504 RESID 96 (E): CB 30.220 30.220 29.865 0.355 RESID 96 (E): H 7.950 7.950 8.019 -0.069 RESID 97 (Y): N 120.370 120.370 120.161 0.209 RESID 97 (Y): HA 4.620 4.620 4.228 0.392 RESID 97 (Y): CA 57.700 57.700 59.014 -1.314 RESID 97 (Y): CB 38.710 38.710 39.101 -0.391 RESID 97 (Y): H 8.070 8.070 8.118 -0.048 N HA C CA CB H RESID 3 (E): 1.655 -0.116 ----- 1.187 0.044 0.273 RESID 4 (R): 2.037 -0.290 ----- 0.792 0.745 -0.248 RESID 5 (F): 1.521 0.012 ----- 0.007 -0.097 -0.434 RESID 6 (D): 1.451 0.262 ----- -0.717 -0.301 0.330 RESID 7 (C): -1.474 -0.482 ----- 0.310 4.817 0.106 RESID 8 (H): -0.101 -0.006 ----- -1.402 -0.649 -0.417 RESID 9 (H): 1.833 0.314 ----- 1.575 0.736 1.202 RESID 10 (C): 1.456 0.178 ----- 0.553 4.539 0.729 RESID 11 (N): -1.848 0.026 ----- 1.208 0.943 -0.968 RESID 12 (E): 3.457 -0.277 ----- 1.619 0.300 0.510 RESID 13 (S): -3.705 -0.438 ----- 0.901 0.213 -0.149 RESID 14 (L): -0.409 -0.040 ----- -1.782 0.498 1.173 RESID 15 (F): -0.255 -0.129 ----- 4.261 0.153 -0.690 RESID 16 (G): 3.805 ----- ----- 0.088 ----- 0.057 RESID 17 (K): -0.233 0.005 ----- -0.088 1.805 0.770 RESID 18 (K): -1.716 -0.052 ----- -0.739 -0.037 -0.355 RESID 19 (Y): 3.091 0.450 ----- -1.063 2.617 -0.284 RESID 20 (I): -0.479 -0.116 ----- -0.133 1.073 1.114 RESID 21 (L): 0.622 0.318 ----- 0.099 2.859 0.022 RESID 22 (R): -1.586 -0.077 ----- 1.440 -0.263 0.222 RESID 23 (E): 3.716 -0.098 ----- 0.320 -0.646 0.616 RESID 24 (E): -3.098 -0.158 ----- 1.101 0.022 0.004 RESID 25 (S): 4.581 0.072 ----- 1.094 -0.273 0.193 RESID 26 (P): ----- 0.153 ----- -1.274 0.966 ----- RESID 27 (Y): -5.517 0.931 ----- 1.984 0.271 0.350 RESID 28 (C): 2.794 0.173 ----- -0.301 1.303 1.476 RESID 29 (V): -4.532 -0.037 ----- 0.858 0.836 -0.632 RESID 30 (V): 0.497 0.296 ----- 0.286 0.433 -0.550 RESID 31 (C): 6.658 -0.058 ----- 1.601 4.026 1.374 RESID 32 (F): -0.289 0.119 ----- 0.852 0.895 1.209 RESID 33 (E): -0.693 -0.280 ----- -0.189 0.258 0.300 RESID 34 (T): -1.282 -0.166 ----- -0.191 0.481 -0.407 RESID 35 (L): -1.057 -0.244 ----- -0.394 0.131 -0.295 RESID 36 (F): 0.110 0.021 ----- 0.937 2.917 0.965 RESID 37 (A): -1.730 -0.008 ----- 0.484 0.177 -0.793 RESID 38 (N): 0.482 -0.236 ----- 0.219 -0.683 0.582 RESID 39 (T): 0.291 -0.343 ----- -0.204 0.277 0.342 RESID 40 (C): -0.965 -0.129 ----- 1.234 4.849 -0.486 RESID 41 (E): 3.036 -0.154 ----- -0.507 1.032 0.140 RESID 42 (E): 1.216 0.241 ----- -0.088 1.140 0.417 RESID 43 (C): -0.722 0.400 ----- -1.298 2.550 0.098 RESID 44 (G): 5.259 ----- ----- 1.049 ----- -0.650 RESID 45 (K): -0.731 0.192 ----- 1.421 -0.503 0.320 RESID 46 (P): ----- -0.107 ----- -0.320 0.405 ----- RESID 47 (I): 2.140 -0.469 ----- 0.369 -0.214 -0.342 RESID 48 (G): -0.200 ----- ----- 0.524 ----- 0.106 RESID 49 (C): -1.154 -0.130 ----- 2.094 0.061 0.264 RESID 50 (D): -1.811 -0.003 ----- -0.988 0.151 0.213 RESID 51 (C): 1.268 -0.073 ----- 1.044 -1.586 0.504 RESID 52 (K): 1.249 -0.175 ----- 1.130 2.442 0.137 RESID 53 (D): 1.144 -0.514 ----- 0.493 1.456 -0.100 RESID 54 (L): 5.435 -0.154 ----- -1.757 -2.033 -0.341 RESID 55 (S): -8.143 0.295 ----- -1.478 2.669 -0.467 RESID 56 (Y): -2.166 -0.032 ----- 0.283 -1.822 -0.571 RESID 57 (K): -2.349 -0.404 ----- 0.695 -2.559 0.275 RESID 58 (D): ----- -0.355 ----- -0.606 -0.622 -0.234 RESID 59 (R): 4.694 -0.034 ----- 1.330 -0.222 0.172 RESID 60 (H): 0.857 -0.314 ----- 0.007 -0.983 0.270 RESID 61 (W): 1.486 1.134 ----- 0.303 1.144 -0.051 RESID 62 (H): -3.775 -0.296 ----- 2.100 0.859 -0.725 RESID 63 (E): -3.604 -0.122 ----- 1.029 0.689 0.783 RESID 64 (A): -0.478 -0.182 ----- 0.995 0.003 0.376 RESID 65 (C): -1.789 0.135 ----- -0.428 5.903 -0.659 RESID 66 (F): -0.941 0.091 ----- -1.530 -0.174 -0.449 RESID 67 (H): -0.476 -0.472 ----- -0.563 1.269 -0.207 RESID 68 (C): 2.253 -0.888 ----- 1.925 1.635 0.101 RESID 69 (S): 5.724 0.166 ----- 0.805 0.931 0.714 RESID 70 (Q): 3.504 0.068 ----- 0.261 0.797 0.979 RESID 71 (C): 2.618 0.049 ----- 1.323 4.960 0.464 RESID 72 (R): -1.849 0.167 ----- 0.892 0.331 -0.527 RESID 73 (N): 5.411 0.012 ----- 0.114 -0.819 0.629 RESID 74 (S): -3.363 -0.704 ----- 0.874 0.283 0.173 RESID 75 (L): -1.882 -0.106 ----- -1.177 -0.117 -0.084 RESID 76 (V): -2.670 -0.284 ----- 4.547 -4.354 -0.122 RESID 77 (D): -0.555 -0.255 ----- 0.451 -1.505 0.418 RESID 78 (K): -0.285 0.235 ----- 3.261 0.936 0.055 RESID 79 (P): ----- 0.232 ----- -0.446 0.302 ----- RESID 80 (F): -3.018 -0.164 ----- 0.982 0.438 0.313 RESID 81 (A): -0.510 -0.051 ----- 0.048 2.949 0.090 RESID 82 (A): -6.756 0.715 ----- -0.574 2.326 -0.407 RESID 83 (K): -1.834 -0.022 ----- 0.474 0.630 0.119 RESID 84 (E): 4.559 -0.308 ----- -0.572 -2.422 0.587 RESID 85 (D): 4.068 -0.189 ----- 1.439 -1.543 0.407 RESID 86 (Q): 2.354 -0.149 ----- 1.247 -0.742 0.577 RESID 87 (L): 1.762 -0.577 ----- 0.491 -1.865 -0.039 RESID 88 (L): 3.502 0.917 ----- 0.531 -0.618 0.601 RESID 89 (C): 2.569 -0.054 ----- -1.603 2.796 0.416 RESID 90 (T): -6.796 -0.075 ----- -0.495 -0.121 -0.484 RESID 91 (D): 1.318 -0.151 ----- 0.761 1.058 -0.329 RESID 92 (C): 3.945 -0.287 ----- 2.292 4.192 0.959 RESID 93 (Y): 0.096 0.091 ----- -1.214 1.060 -0.612 RESID 94 (S): 1.238 0.098 ----- -2.552 0.837 -0.323 RESID 95 (N): 2.643 -0.005 ----- -1.678 0.611 0.013 RESID 96 (E): 1.954 -0.044 ----- -0.504 0.355 -0.069 RESID 97 (Y): 0.209 0.392 ----- -1.314 -0.391 -0.048 DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 92 Average Difference: -0.285 +/- 2.889 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 99 Average Difference: 0.024 +/- 0.316 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: 1.261 ppm Count: 96 Average Difference: -0.329 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.825 ppm Count: 93 Average Difference: -0.648 +/- 1.716 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 93 Average Difference: -0.117 +/- 0.532 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 116.265 -2.695 RESID 2 (T): HA 4.240 4.240 4.183 0.057 RESID 2 (T): CA 62.130 62.130 63.150 -1.020 RESID 2 (T): CB 69.250 69.250 68.943 0.307 RESID 2 (T): H 8.090 8.090 8.268 -0.178 RESID 3 (E): N 122.880 122.880 120.368 2.512 RESID 3 (E): HA 4.280 4.280 4.259 0.021 RESID 3 (E): CA 56.860 56.860 56.507 0.353 RESID 3 (E): CB 30.570 30.570 30.299 0.271 RESID 3 (E): H 8.280 8.280 8.092 0.188 RESID 4 (R): N 121.330 121.330 119.365 1.965 RESID 4 (R): HA 4.300 4.300 4.561 -0.261 RESID 4 (R): CA 55.870 55.870 55.070 0.800 RESID 4 (R): CB 31.640 31.640 30.783 0.857 RESID 4 (R): H 8.280 8.280 8.555 -0.275 RESID 5 (F): N 125.490 125.490 125.092 0.398 RESID 5 (F): HA 4.610 4.610 4.570 0.040 RESID 5 (F): CA 56.380 56.380 56.573 -0.193 RESID 5 (F): CB 39.560 39.560 39.458 0.102 RESID 5 (F): H 8.290 8.290 8.809 -0.519 RESID 6 (D): N 123.260 123.260 121.394 1.866 RESID 6 (D): HA 5.045 5.045 4.828 0.217 RESID 6 (D): CA 52.180 52.180 53.315 -1.135 RESID 6 (D): CB 44.210 44.210 44.514 -0.304 RESID 6 (D): H 7.940 7.940 7.574 0.366 RESID 7 (C): N 121.440 121.440 123.174 -1.734 RESID 7 (C): HA 3.960 3.960 4.452 -0.492 RESID 7 (C): CA 59.820 59.820 59.675 0.145 RESID 7 (C): CB 30.950 30.950 26.296 4.654 RESID 7 (C): H 8.700 8.700 8.620 0.080 RESID 8 (H): N 129.390 129.390 130.192 -0.802 RESID 8 (H): HA 4.200 4.200 4.246 -0.046 RESID 8 (H): CA 58.240 58.240 59.767 -1.527 RESID 8 (H): CB 29.480 29.480 30.018 -0.538 RESID 8 (H): H 9.160 9.160 9.631 -0.471 RESID 9 (H): N 118.740 118.740 117.663 1.077 RESID 9 (H): HA 4.880 4.880 4.583 0.297 RESID 9 (H): CA 58.680 58.680 57.201 1.479 RESID 9 (H): CB 31.040 31.040 30.410 0.630 RESID 9 (H): H 9.270 9.270 8.081 1.189 RESID 10 (C): N 118.600 118.600 117.366 1.234 RESID 10 (C): HA 4.600 4.600 4.431 0.169 RESID 10 (C): CA 59.600 59.600 59.090 0.510 RESID 10 (C): CB 32.330 32.330 27.853 4.477 RESID 10 (C): H 8.550 8.550 7.854 0.696 RESID 11 (N): N 116.220 116.220 118.327 -2.107 RESID 11 (N): HA 4.410 4.410 4.367 0.043 RESID 11 (N): CA 55.640 55.640 54.591 1.049 RESID 11 (N): CB 38.200 38.200 37.829 0.371 RESID 11 (N): H 7.690 7.690 8.665 -0.975 RESID 12 (E): N 120.330 120.330 117.897 2.433 RESID 12 (E): HA 4.220 4.220 4.520 -0.300 RESID 12 (E): CA 56.700 56.700 55.199 1.501 RESID 12 (E): CB 30.910 30.910 30.730 0.180 RESID 12 (E): H 8.210 8.210 7.752 0.458 RESID 13 (S): N 116.190 116.190 119.125 -2.935 RESID 13 (S): HA 4.060 4.060 4.411 -0.351 RESID 13 (S): CA 59.350 59.350 58.422 0.928 RESID 13 (S): CB 63.820 63.820 63.631 0.189 RESID 13 (S): H 8.520 8.520 8.628 -0.108 RESID 14 (L): N 126.060 126.060 124.260 1.800 RESID 14 (L): HA 4.310 4.310 4.339 -0.029 RESID 14 (L): CA 54.100 54.100 55.755 -1.655 RESID 14 (L): CB 42.200 42.200 41.565 0.635 RESID 14 (L): H 8.910 8.910 7.841 1.069 RESID 15 (F): N 120.660 120.660 121.122 -0.462 RESID 15 (F): HA 4.480 4.480 4.617 -0.137 RESID 15 (F): CA 60.400 60.400 56.272 4.128 RESID 15 (F): CB 38.130 38.130 38.010 0.120 RESID 15 (F): H 7.820 7.820 8.620 -0.800 RESID 16 (G): N 114.730 114.730 110.938 3.792 RESID 16 (G): CA 45.900 45.900 45.812 0.088 RESID 16 (G): H 8.860 8.860 8.810 0.050 RESID 17 (K): N 119.580 119.580 119.840 -0.260 RESID 17 (K): HA 4.480 4.480 4.481 -0.001 RESID 17 (K): CA 54.460 54.460 54.560 -0.100 RESID 17 (K): CB 35.800 35.800 34.024 1.776 RESID 17 (K): H 8.030 8.030 7.268 0.762 RESID 18 (K): N 120.330 120.330 122.039 -1.709 RESID 18 (K): HA 4.280 4.280 4.341 -0.061 RESID 18 (K): CA 56.800 56.800 57.566 -0.765 RESID 18 (K): CB 33.010 33.010 33.033 -0.023 RESID 18 (K): H 8.190 8.190 8.543 -0.353 RESID 19 (Y): N 117.500 117.500 114.475 3.025 RESID 19 (Y): HA 5.240 5.240 4.781 0.459 RESID 19 (Y): CA 55.340 55.340 56.423 -1.083 RESID 19 (Y): CB 42.850 42.850 40.197 2.654 RESID 19 (Y): H 7.610 7.610 7.884 -0.274 RESID 20 (I): N 121.430 121.430 121.881 -0.451 RESID 20 (I): HA 4.137 4.137 4.261 -0.124 RESID 20 (I): CA 60.010 60.010 60.146 -0.136 RESID 20 (I): CB 41.570 41.570 40.590 0.980 RESID 20 (I): H 9.350 9.350 8.268 1.082 RESID 21 (L): N 126.720 126.720 126.114 0.606 RESID 21 (L): HA 5.090 5.090 4.749 0.341 RESID 21 (L): CA 54.020 54.020 53.932 0.088 RESID 21 (L): CB 43.720 43.720 40.824 2.896 RESID 21 (L): H 8.530 8.530 8.517 0.013 RESID 22 (R): N 123.930 123.930 125.423 -1.493 RESID 22 (R): HA 4.440 4.440 4.530 -0.090 RESID 22 (R): CA 55.600 55.600 54.019 1.581 RESID 22 (R): CB 32.280 32.280 32.539 -0.259 RESID 22 (R): H 9.080 9.080 8.947 0.133 RESID 23 (E): N 128.500 128.500 125.366 3.134 RESID 23 (E): HA 3.840 3.840 3.948 -0.108 RESID 23 (E): CA 58.030 58.030 57.616 0.414 RESID 23 (E): CB 27.200 27.200 28.125 -0.924 RESID 23 (E): H 9.610 9.610 9.037 0.573 RESID 24 (E): N 110.300 110.300 113.555 -3.255 RESID 24 (E): HA 3.780 3.780 3.966 -0.186 RESID 24 (E): CA 58.320 58.320 57.347 0.973 RESID 24 (E): CB 28.220 28.220 27.792 0.428 RESID 24 (E): H 8.660 8.660 8.623 0.037 RESID 25 (S): N 117.700 117.700 112.996 4.704 RESID 25 (S): HA 4.890 4.890 4.793 0.097 RESID 25 (S): CA 56.540 56.540 55.531 1.009 RESID 25 (S): CB 64.720 64.720 65.431 -0.711 RESID 25 (S): H 7.900 7.900 7.862 0.038 RESID 26 (P): HA 4.995 4.995 4.875 0.120 RESID 26 (P): CA 61.750 61.750 62.989 -1.239 RESID 26 (P): CB 32.660 32.660 31.718 0.942 RESID 27 (Y): N 118.100 118.100 123.616 -5.516 RESID 27 (Y): HA 5.910 5.910 4.983 0.927 RESID 27 (Y): CA 56.830 56.830 54.858 1.972 RESID 27 (Y): CB 42.810 42.810 42.533 0.277 RESID 27 (Y): H 9.040 9.040 8.682 0.358 RESID 28 (C): N 122.230 122.230 119.590 2.640 RESID 28 (C): HA 4.850 4.850 4.665 0.185 RESID 28 (C): CA 58.110 58.110 58.473 -0.363 RESID 28 (C): CB 30.530 30.530 29.151 1.379 RESID 28 (C): H 9.850 9.850 8.365 1.485 RESID 29 (V): N 118.200 118.200 121.997 -3.797 RESID 29 (V): HA 3.650 3.650 3.802 -0.152 RESID 29 (V): CA 67.400 67.400 66.499 0.901 RESID 29 (V): CB 31.860 31.860 31.101 0.759 RESID 29 (V): H 8.430 8.430 9.005 -0.575 RESID 30 (V): N 119.570 119.570 118.615 0.955 RESID 30 (V): HA 3.860 3.860 3.676 0.184 RESID 30 (V): CA 66.450 66.450 65.773 0.677 RESID 30 (V): CB 31.540 31.540 30.655 0.885 RESID 30 (V): H 7.700 7.700 7.910 -0.210 RESID 31 (C): N 125.890 125.890 119.625 6.265 RESID 31 (C): HA 3.830 3.830 3.903 -0.073 RESID 31 (C): CA 65.850 65.850 64.267 1.583 RESID 31 (C): CB 29.510 29.510 25.559 3.951 RESID 31 (C): H 9.050 9.050 7.596 1.454 RESID 32 (F): N 119.000 119.000 119.238 -0.238 RESID 32 (F): HA 3.780 3.780 3.670 0.110 RESID 32 (F): CA 62.610 62.610 61.780 0.830 RESID 32 (F): CB 39.920 39.920 39.028 0.892 RESID 32 (F): H 9.080 9.080 7.875 1.205 RESID 33 (E): N 117.470 117.470 117.569 -0.099 RESID 33 (E): HA 3.760 3.760 4.050 -0.290 RESID 33 (E): CA 59.210 59.210 59.394 -0.184 RESID 33 (E): CB 29.480 29.480 29.205 0.275 RESID 33 (E): H 8.510 8.510 7.842 0.668 RESID 34 (T): N 114.140 114.140 115.368 -1.228 RESID 34 (T): HA 3.730 3.730 3.972 -0.242 RESID 34 (T): CA 65.890 65.890 65.497 0.393 RESID 34 (T): CB 69.210 69.210 68.610 0.600 RESID 34 (T): H 7.880 7.880 8.298 -0.418 RESID 35 (L): N 117.980 117.980 118.733 -0.753 RESID 35 (L): HA 3.650 3.650 3.935 -0.285 RESID 35 (L): CA 56.860 56.860 57.215 -0.355 RESID 35 (L): CB 41.870 41.870 41.776 0.094 RESID 35 (L): H 7.660 7.660 7.758 -0.098 RESID 36 (F): N 113.900 113.900 113.849 0.051 RESID 36 (F): HA 4.597 4.597 4.423 0.174 RESID 36 (F): CA 56.860 56.860 56.353 0.507 RESID 36 (F): CB 40.570 40.570 38.169 2.401 RESID 36 (F): H 7.730 7.730 6.587 1.143 RESID 37 (A): N 121.920 121.920 122.946 -1.026 RESID 37 (A): HA 4.070 4.070 4.029 0.041 RESID 37 (A): CA 52.900 52.900 52.364 0.536 RESID 37 (A): CB 19.770 19.770 19.731 0.039 RESID 37 (A): H 7.090 7.090 7.785 -0.695 RESID 38 (N): N 119.230 119.230 119.346 -0.116 RESID 38 (N): HA 4.450 4.450 4.691 -0.241 RESID 38 (N): CA 52.850 52.850 52.384 0.466 RESID 38 (N): CB 38.950 38.950 40.308 -1.358 RESID 38 (N): H 8.790 8.790 8.299 0.491 RESID 39 (T): N 116.330 116.330 115.623 0.707 RESID 39 (T): HA 3.990 3.990 4.300 -0.310 RESID 39 (T): CA 62.130 62.130 62.451 -0.321 RESID 39 (T): CB 69.920 69.920 69.834 0.086 RESID 39 (T): H 8.540 8.540 8.282 0.258 RESID 40 (C): N 126.950 126.950 127.968 -1.018 RESID 40 (C): HA 4.300 4.300 4.421 -0.121 RESID 40 (C): CA 58.350 58.350 57.311 1.039 RESID 40 (C): CB 31.600 31.600 26.853 4.747 RESID 40 (C): H 7.940 7.940 8.520 -0.580 RESID 41 (E): N 130.560 130.560 127.648 2.912 RESID 41 (E): HA 3.690 3.690 3.870 -0.180 RESID 41 (E): CA 58.600 58.600 59.096 -0.496 RESID 41 (E): CB 30.460 30.460 29.456 1.004 RESID 41 (E): H 8.810 8.810 8.676 0.134 RESID 42 (E): N 119.680 119.680 117.999 1.681 RESID 42 (E): HA 4.570 4.570 4.348 0.222 RESID 42 (E): CA 58.000 58.000 58.180 -0.180 RESID 42 (E): CB 31.680 31.680 30.607 1.073 RESID 42 (E): H 8.500 8.500 8.159 0.341 RESID 43 (C): N 115.600 115.600 116.171 -0.571 RESID 43 (C): HA 5.010 5.010 4.675 0.335 RESID 43 (C): CA 58.810 58.810 60.010 -1.200 RESID 43 (C): CB 31.580 31.580 29.777 1.803 RESID 43 (C): H 8.120 8.120 7.925 0.195 RESID 44 (G): N 112.100 112.100 108.815 3.285 RESID 44 (G): CA 46.420 46.420 45.242 1.178 RESID 44 (G): H 7.900 7.900 8.664 -0.764 RESID 45 (K): N 121.210 121.210 120.555 0.655 RESID 45 (K): HA 4.840 4.840 4.696 0.144 RESID 45 (K): CA 54.360 54.360 52.959 1.401 RESID 45 (K): CB 32.430 32.430 32.762 -0.332 RESID 45 (K): H 8.180 8.180 7.822 0.358 RESID 46 (P): HA 4.477 4.477 4.515 -0.038 RESID 46 (P): CA 62.700 62.700 63.036 -0.336 RESID 46 (P): CB 32.490 32.490 31.930 0.560 RESID 47 (I): N 125.280 125.280 123.281 1.999 RESID 47 (I): HA 3.830 3.830 4.307 -0.477 RESID 47 (I): CA 61.040 61.040 60.703 0.337 RESID 47 (I): CB 37.440 37.440 37.499 -0.059 RESID 47 (I): H 8.540 8.540 8.909 -0.369 RESID 48 (G): N 114.120 114.120 113.962 0.158 RESID 48 (G): CA 45.240 45.240 44.569 0.671 RESID 48 (G): H 8.660 8.660 8.457 0.203 RESID 49 (C): N 117.140 117.140 118.710 -1.570 RESID 49 (C): HA 4.280 4.280 4.327 -0.047 RESID 49 (C): CA 60.880 60.880 59.794 1.086 RESID 49 (C): CB 27.650 27.650 27.572 0.078 RESID 49 (C): H 9.210 9.210 9.042 0.168 RESID 50 (D): N 119.300 119.300 120.554 -1.254 RESID 50 (D): HA 4.620 4.620 4.669 -0.049 RESID 50 (D): CA 54.160 54.160 55.265 -1.105 RESID 50 (D): CB 40.380 40.380 40.659 -0.279 RESID 50 (D): H 8.800 8.800 8.411 0.389 RESID 51 (C): N 118.150 118.150 116.805 1.345 RESID 51 (C): HA 4.620 4.620 4.668 -0.048 RESID 51 (C): CA 58.030 58.030 56.618 1.412 RESID 51 (C): CB 30.090 30.090 31.659 -1.569 RESID 51 (C): H 7.590 7.590 7.362 0.228 RESID 52 (K): N 123.800 123.800 123.097 0.703 RESID 52 (K): HA 4.180 4.180 4.256 -0.076 RESID 52 (K): CA 57.240 57.240 57.140 0.100 RESID 52 (K): CB 33.030 33.030 31.928 1.102 RESID 52 (K): H 8.600 8.600 8.626 -0.026 RESID 53 (D): N 124.900 124.900 124.026 0.874 RESID 53 (D): HA 4.230 4.230 4.708 -0.478 RESID 53 (D): CA 53.130 53.130 53.240 -0.110 RESID 53 (D): CB 42.230 42.230 41.019 1.211 RESID 53 (D): H 8.250 8.250 8.336 -0.086 RESID 54 (L): N 130.160 130.160 125.792 4.368 RESID 54 (L): HA 4.440 4.440 4.691 -0.251 RESID 54 (L): CA 53.340 53.340 54.761 -1.421 RESID 54 (L): CB 41.170 41.170 43.428 -2.258 RESID 54 (L): H 8.670 8.670 9.021 -0.351 RESID 55 (S): N 113.820 113.820 121.770 -7.950 RESID 55 (S): HA 5.580 5.580 5.096 0.484 RESID 55 (S): CA 55.850 55.850 56.301 -0.451 RESID 55 (S): CB 67.300 67.300 64.458 2.842 RESID 55 (S): H 8.160 8.160 8.565 -0.405 RESID 56 (Y): N 122.610 122.610 125.931 -3.321 RESID 56 (Y): HA 4.620 4.620 4.622 -0.002 RESID 56 (Y): CA 58.810 58.810 58.687 0.123 RESID 56 (Y): CB 41.000 41.000 42.279 -1.279 RESID 56 (Y): H 8.450 8.450 8.738 -0.288 RESID 57 (K): N 126.020 126.020 128.981 -2.961 RESID 57 (K): HA 3.470 3.470 3.900 -0.430 RESID 57 (K): CA 58.100 58.100 57.188 0.912 RESID 57 (K): CB 29.480 29.480 32.106 -2.626 RESID 57 (K): H 8.920 8.920 8.597 0.323 RESID 58 (D): HA 3.830 3.830 4.220 -0.390 RESID 58 (D): CA 54.900 54.900 55.344 -0.444 RESID 58 (D): CB 40.080 40.080 40.544 -0.464 RESID 58 (D): H 8.400 8.400 8.598 -0.198 RESID 59 (R): N 121.190 121.190 116.037 5.153 RESID 59 (R): HA 4.250 4.250 4.529 -0.279 RESID 59 (R): CA 55.580 55.580 54.241 1.339 RESID 59 (R): CB 33.460 33.460 33.556 -0.096 RESID 59 (R): H 7.980 7.980 7.418 0.562 RESID 60 (H): N 118.420 118.420 117.503 0.917 RESID 60 (H): HA 5.270 5.270 5.647 -0.377 RESID 60 (H): CA 55.010 55.010 55.108 -0.098 RESID 60 (H): CB 32.380 32.380 33.483 -1.103 RESID 60 (H): H 8.350 8.350 8.094 0.256 RESID 61 (W): N 119.990 119.990 118.181 1.809 RESID 61 (W): HA 5.930 5.930 4.782 1.148 RESID 61 (W): CA 57.400 57.400 57.115 0.285 RESID 61 (W): CB 35.380 35.380 34.179 1.201 RESID 61 (W): H 9.310 9.310 9.266 0.044 RESID 62 (H): N 117.270 117.270 121.751 -4.481 RESID 62 (H): HA 4.600 4.600 5.019 -0.419 RESID 62 (H): CA 59.210 59.210 57.136 2.074 RESID 62 (H): CB 31.200 31.200 30.299 0.901 RESID 62 (H): H 8.430 8.430 9.060 -0.630 RESID 63 (E): N 124.640 124.640 128.363 -3.723 RESID 63 (E): HA 3.827 3.827 3.950 -0.123 RESID 63 (E): CA 61.020 61.020 59.439 1.581 RESID 63 (E): CB 30.310 30.310 29.771 0.539 RESID 63 (E): H 9.040 9.040 8.233 0.807 RESID 64 (A): N 117.050 117.050 117.699 -0.649 RESID 64 (A): HA 4.230 4.230 4.382 -0.152 RESID 64 (A): CA 54.000 54.000 53.258 0.742 RESID 64 (A): CB 18.880 18.880 19.018 -0.138 RESID 64 (A): H 8.680 8.680 8.321 0.359 RESID 65 (C): N 115.380 115.380 117.113 -1.733 RESID 65 (C): HA 4.295 4.295 4.188 0.107 RESID 65 (C): CA 59.850 59.850 60.259 -0.409 RESID 65 (C): CB 32.840 32.840 26.826 6.014 RESID 65 (C): H 7.490 7.490 8.187 -0.697 RESID 66 (F): N 122.020 122.020 123.092 -1.072 RESID 66 (F): HA 3.890 3.890 3.807 0.083 RESID 66 (F): CA 57.010 57.010 58.455 -1.445 RESID 66 (F): CB 38.070 38.070 38.196 -0.126 RESID 66 (F): H 7.110 7.110 7.549 -0.439 RESID 67 (H): N 121.280 121.280 121.849 -0.569 RESID 67 (H): HA 4.720 4.720 5.285 -0.565 RESID 67 (H): CA 52.730 52.730 52.947 -0.217 RESID 67 (H): CB 32.230 32.230 30.868 1.362 RESID 67 (H): H 7.380 7.380 7.506 -0.126 RESID 68 (C): N 121.590 121.590 118.920 2.670 RESID 68 (C): HA 3.960 3.960 4.984 -1.024 RESID 68 (C): CA 59.790 59.790 57.920 1.870 RESID 68 (C): CB 31.200 31.200 29.288 1.912 RESID 68 (C): H 8.530 8.530 8.403 0.127 RESID 69 (S): N 126.530 126.530 120.234 6.296 RESID 69 (S): HA 4.310 4.310 4.108 0.202 RESID 69 (S): CA 61.760 61.760 60.743 1.017 RESID 69 (S): CB 64.040 64.040 63.338 0.702 RESID 69 (S): H 9.460 9.460 8.850 0.610 RESID 70 (Q): N 122.370 122.370 118.684 3.686 RESID 70 (Q): HA 4.510 4.510 4.417 0.093 RESID 70 (Q): CA 57.840 57.840 57.655 0.185 RESID 70 (Q): CB 30.430 30.430 29.741 0.689 RESID 70 (Q): H 8.980 8.980 7.961 1.019 RESID 71 (C): N 118.860 118.860 116.423 2.437 RESID 71 (C): HA 4.720 4.720 4.645 0.075 RESID 71 (C): CA 59.770 59.770 58.472 1.298 RESID 71 (C): CB 31.910 31.910 27.264 4.646 RESID 71 (C): H 8.220 8.220 7.846 0.374 RESID 72 (R): N 114.380 114.380 115.351 -0.971 RESID 72 (R): HA 3.965 3.965 3.847 0.118 RESID 72 (R): CA 58.030 58.030 56.676 1.354 RESID 72 (R): CB 27.720 27.720 26.719 1.001 RESID 72 (R): H 7.380 7.380 7.866 -0.486 RESID 73 (N): N 121.480 121.480 116.775 4.705 RESID 73 (N): HA 4.630 4.630 4.640 -0.010 RESID 73 (N): CA 54.110 54.110 53.779 0.331 RESID 73 (N): CB 38.870 38.870 39.550 -0.680 RESID 73 (N): H 8.722 8.722 8.105 0.617 RESID 74 (S): N 114.710 114.710 118.134 -3.424 RESID 74 (S): HA 4.060 4.060 4.813 -0.753 RESID 74 (S): CA 59.357 59.357 58.374 0.983 RESID 74 (S): CB 63.300 63.300 63.069 0.231 RESID 74 (S): H 8.690 8.690 8.498 0.192 RESID 75 (L): N 125.757 125.757 127.552 -1.795 RESID 75 (L): HA 4.280 4.280 4.305 -0.025 RESID 75 (L): CA 53.510 53.510 54.700 -1.190 RESID 75 (L): CB 42.200 42.200 41.785 0.415 RESID 75 (L): H 7.970 7.970 8.139 -0.169 RESID 76 (V): N 120.860 120.860 124.626 -3.766 RESID 76 (V): HA 3.570 3.570 3.852 -0.282 RESID 76 (V): CA 65.420 65.420 60.901 4.519 RESID 76 (V): CB 31.540 31.540 34.782 -3.242 RESID 76 (V): H 7.830 7.830 8.002 -0.172 RESID 77 (D): N 122.360 122.360 124.086 -1.726 RESID 77 (D): HA 4.230 4.230 4.482 -0.252 RESID 77 (D): CA 56.200 56.200 55.907 0.293 RESID 77 (D): CB 39.380 39.380 40.940 -1.560 RESID 77 (D): H 8.910 8.910 8.415 0.495 RESID 78 (K): N 118.100 118.100 118.372 -0.272 RESID 78 (K): HA 4.870 4.870 4.641 0.229 RESID 78 (K): CA 56.960 56.960 53.642 3.318 RESID 78 (K): CB 34.680 34.680 33.787 0.893 RESID 78 (K): H 7.660 7.660 7.616 0.044 RESID 79 (P): HA 4.460 4.460 4.211 0.249 RESID 79 (P): CA 62.520 62.520 62.892 -0.372 RESID 79 (P): CB 32.160 32.160 31.879 0.281 RESID 80 (F): N 114.050 114.050 116.958 -2.908 RESID 80 (F): HA 4.910 4.910 5.049 -0.139 RESID 80 (F): CA 56.060 56.060 55.046 1.014 RESID 80 (F): CB 42.410 42.410 41.953 0.457 RESID 80 (F): H 7.510 7.510 7.122 0.388 RESID 81 (A): N 123.290 123.290 123.577 -0.287 RESID 81 (A): HA 4.310 4.310 4.327 -0.017 RESID 81 (A): CA 50.450 50.450 50.341 0.109 RESID 81 (A): CB 21.920 21.920 18.900 3.020 RESID 81 (A): H 9.030 9.030 8.966 0.064 RESID 82 (A): N 122.490 122.490 129.223 -6.733 RESID 82 (A): HA 5.110 5.110 4.381 0.729 RESID 82 (A): CA 51.100 51.100 51.609 -0.509 RESID 82 (A): CB 21.130 21.130 18.819 2.311 RESID 82 (A): H 8.240 8.240 8.635 -0.395 RESID 83 (K): N 123.580 123.580 125.880 -2.300 RESID 83 (K): HA 4.490 4.490 4.552 -0.062 RESID 83 (K): CA 55.800 55.800 55.376 0.424 RESID 83 (K): CB 34.720 34.720 34.082 0.638 RESID 83 (K): H 8.400 8.400 8.299 0.101 RESID 84 (E): N 125.470 125.470 120.360 5.110 RESID 84 (E): HA 3.820 3.820 4.128 -0.308 RESID 84 (E): CA 58.620 58.620 58.990 -0.370 RESID 84 (E): CB 27.210 27.210 29.730 -2.520 RESID 84 (E): H 9.320 9.320 8.811 0.509 RESID 85 (D): N 118.550 118.550 114.414 4.136 RESID 85 (D): HA 4.600 4.600 4.803 -0.203 RESID 85 (D): CA 55.400 55.400 53.887 1.513 RESID 85 (D): CB 40.400 40.400 42.097 -1.697 RESID 85 (D): H 8.730 8.730 8.373 0.357 RESID 86 (Q): N 119.050 119.050 117.298 1.752 RESID 86 (Q): HA 4.540 4.540 4.707 -0.167 RESID 86 (Q): CA 55.100 55.100 54.015 1.085 RESID 86 (Q): CB 31.110 31.110 32.038 -0.928 RESID 86 (Q): H 8.170 8.170 7.592 0.578 RESID 87 (L): N 123.110 123.110 121.318 1.792 RESID 87 (L): HA 4.620 4.620 5.183 -0.563 RESID 87 (L): CA 54.520 54.520 54.006 0.514 RESID 87 (L): CB 42.700 42.700 44.572 -1.872 RESID 87 (L): H 8.490 8.490 8.533 -0.043 RESID 88 (L): N 123.690 123.690 120.184 3.506 RESID 88 (L): HA 5.880 5.880 4.958 0.922 RESID 88 (L): CA 53.340 53.340 52.827 0.513 RESID 88 (L): CB 47.190 47.190 47.801 -0.611 RESID 88 (L): H 8.930 8.930 8.345 0.585 RESID 89 (C): N 122.270 122.270 119.066 3.204 RESID 89 (C): HA 4.780 4.780 4.855 -0.075 RESID 89 (C): CA 57.640 57.640 59.162 -1.522 RESID 89 (C): CB 30.940 30.940 27.983 2.958 RESID 89 (C): H 9.430 9.430 9.114 0.316 RESID 90 (T): N 110.620 110.620 116.233 -5.613 RESID 90 (T): HA 3.900 3.900 3.932 -0.032 RESID 90 (T): CA 65.460 65.460 65.543 -0.083 RESID 90 (T): CB 68.670 68.670 68.711 -0.041 RESID 90 (T): H 8.410 8.410 8.875 -0.465 RESID 91 (D): N 123.470 123.470 121.989 1.481 RESID 91 (D): HA 4.490 4.490 4.642 -0.152 RESID 91 (D): CA 57.810 57.810 57.390 0.420 RESID 91 (D): CB 41.160 41.160 40.772 0.388 RESID 91 (D): H 8.150 8.150 8.343 -0.193 RESID 92 (C): N 123.800 123.800 119.543 4.257 RESID 92 (C): HA 3.970 3.970 4.315 -0.345 RESID 92 (C): CA 64.100 64.100 61.144 2.956 RESID 92 (C): CB 30.090 30.090 25.784 4.306 RESID 92 (C): H 8.580 8.580 7.945 0.635 RESID 93 (Y): N 120.730 120.730 120.997 -0.267 RESID 93 (Y): HA 4.140 4.140 4.081 0.059 RESID 93 (Y): CA 60.380 60.380 61.547 -1.167 RESID 93 (Y): CB 39.300 39.300 38.373 0.927 RESID 93 (Y): H 8.540 8.540 9.142 -0.602 RESID 94 (S): N 115.010 115.010 112.845 2.165 RESID 94 (S): HA 4.220 4.220 4.271 -0.051 RESID 94 (S): CA 59.300 59.300 61.091 -1.791 RESID 94 (S): CB 63.660 63.660 62.769 0.891 RESID 94 (S): H 7.750 7.750 8.111 -0.361 RESID 95 (N): N 119.820 119.820 118.760 1.060 RESID 95 (N): HA 4.510 4.510 4.618 -0.108 RESID 95 (N): CA 53.880 53.880 55.149 -1.269 RESID 95 (N): CB 39.300 39.300 39.008 0.292 RESID 95 (N): H 7.780 7.780 7.835 -0.055 RESID 96 (E): N 119.820 119.820 116.750 3.070 RESID 96 (E): HA 4.096 4.096 4.290 -0.194 RESID 96 (E): CA 56.910 56.910 56.589 0.321 RESID 96 (E): CB 30.220 30.220 30.151 0.069 RESID 96 (E): H 7.950 7.950 7.744 0.206 RESID 97 (Y): N 120.370 120.370 120.473 -0.103 RESID 97 (Y): HA 4.620 4.620 4.243 0.377 RESID 97 (Y): CA 57.700 57.700 58.581 -0.881 RESID 97 (Y): CB 38.710 38.710 38.603 0.107 RESID 97 (Y): H 8.070 8.070 8.633 -0.563 N HA C CA CB H RESID 3 (E): 2.512 0.021 ----- 0.353 0.271 0.188 RESID 4 (R): 1.965 -0.261 ----- 0.800 0.857 -0.275 RESID 5 (F): 0.398 0.040 ----- -0.193 0.102 -0.519 RESID 6 (D): 1.866 0.217 ----- -1.135 -0.304 0.366 RESID 7 (C): -1.734 -0.492 ----- 0.145 4.654 0.080 RESID 8 (H): -0.802 -0.046 ----- -1.527 -0.538 -0.471 RESID 9 (H): 1.077 0.297 ----- 1.479 0.630 1.189 RESID 10 (C): 1.234 0.169 ----- 0.510 4.477 0.696 RESID 11 (N): -2.107 0.043 ----- 1.049 0.371 -0.975 RESID 12 (E): 2.433 -0.300 ----- 1.501 0.180 0.458 RESID 13 (S): -2.935 -0.351 ----- 0.928 0.189 -0.108 RESID 14 (L): 1.800 -0.029 ----- -1.655 0.635 1.069 RESID 15 (F): -0.462 -0.137 ----- 4.128 0.120 -0.800 RESID 16 (G): 3.792 ----- ----- 0.088 ----- 0.050 RESID 17 (K): -0.260 -0.001 ----- -0.100 1.776 0.762 RESID 18 (K): -1.709 -0.061 ----- -0.765 -0.023 -0.353 RESID 19 (Y): 3.025 0.459 ----- -1.083 2.654 -0.274 RESID 20 (I): -0.451 -0.124 ----- -0.136 0.980 1.082 RESID 21 (L): 0.606 0.341 ----- 0.088 2.896 0.013 RESID 22 (R): -1.493 -0.090 ----- 1.581 -0.259 0.133 RESID 23 (E): 3.134 -0.108 ----- 0.414 -0.924 0.573 RESID 24 (E): -3.255 -0.186 ----- 0.973 0.428 0.037 RESID 25 (S): 4.704 0.097 ----- 1.009 -0.711 0.038 RESID 26 (P): ----- 0.120 ----- -1.239 0.942 ----- RESID 27 (Y): -5.516 0.927 ----- 1.972 0.277 0.358 RESID 28 (C): 2.640 0.185 ----- -0.363 1.379 1.485 RESID 29 (V): -3.797 -0.152 ----- 0.901 0.759 -0.575 RESID 30 (V): 0.955 0.184 ----- 0.677 0.885 -0.210 RESID 31 (C): 6.265 -0.073 ----- 1.583 3.951 1.454 RESID 32 (F): -0.238 0.110 ----- 0.830 0.892 1.205 RESID 33 (E): -0.099 -0.290 ----- -0.184 0.275 0.668 RESID 34 (T): -1.228 -0.242 ----- 0.393 0.600 -0.418 RESID 35 (L): -0.753 -0.285 ----- -0.355 0.094 -0.098 RESID 36 (F): 0.051 0.174 ----- 0.507 2.401 1.143 RESID 37 (A): -1.026 0.041 ----- 0.536 0.039 -0.695 RESID 38 (N): -0.116 -0.241 ----- 0.466 -1.358 0.491 RESID 39 (T): 0.707 -0.310 ----- -0.321 0.086 0.258 RESID 40 (C): -1.018 -0.121 ----- 1.039 4.747 -0.580 RESID 41 (E): 2.912 -0.180 ----- -0.496 1.004 0.134 RESID 42 (E): 1.681 0.222 ----- -0.180 1.073 0.341 RESID 43 (C): -0.571 0.335 ----- -1.200 1.803 0.195 RESID 44 (G): 3.285 ----- ----- 1.178 ----- -0.764 RESID 45 (K): 0.655 0.144 ----- 1.401 -0.332 0.358 RESID 46 (P): ----- -0.038 ----- -0.336 0.560 ----- RESID 47 (I): 1.999 -0.477 ----- 0.337 -0.059 -0.369 RESID 48 (G): 0.158 ----- ----- 0.671 ----- 0.203 RESID 49 (C): -1.570 -0.047 ----- 1.086 0.078 0.168 RESID 50 (D): -1.254 -0.049 ----- -1.105 -0.279 0.389 RESID 51 (C): 1.345 -0.048 ----- 1.412 -1.569 0.228 RESID 52 (K): 0.703 -0.076 ----- 0.100 1.102 -0.026 RESID 53 (D): 0.874 -0.478 ----- -0.110 1.211 -0.086 RESID 54 (L): 4.368 -0.251 ----- -1.421 -2.258 -0.351 RESID 55 (S): -7.950 0.484 ----- -0.451 2.842 -0.405 RESID 56 (Y): -3.321 -0.002 ----- 0.123 -1.279 -0.288 RESID 57 (K): -2.961 -0.430 ----- 0.912 -2.626 0.323 RESID 58 (D): ----- -0.390 ----- -0.444 -0.464 -0.198 RESID 59 (R): 5.153 -0.279 ----- 1.339 -0.096 0.562 RESID 60 (H): 0.917 -0.377 ----- -0.098 -1.103 0.256 RESID 61 (W): 1.809 1.148 ----- 0.285 1.201 0.044 RESID 62 (H): -4.481 -0.419 ----- 2.074 0.901 -0.630 RESID 63 (E): -3.723 -0.123 ----- 1.581 0.539 0.807 RESID 64 (A): -0.649 -0.152 ----- 0.742 -0.138 0.359 RESID 65 (C): -1.733 0.107 ----- -0.409 6.014 -0.697 RESID 66 (F): -1.072 0.083 ----- -1.445 -0.126 -0.439 RESID 67 (H): -0.569 -0.565 ----- -0.217 1.362 -0.126 RESID 68 (C): 2.670 -1.024 ----- 1.870 1.912 0.127 RESID 69 (S): 6.296 0.202 ----- 1.017 0.702 0.610 RESID 70 (Q): 3.686 0.093 ----- 0.185 0.689 1.019 RESID 71 (C): 2.437 0.075 ----- 1.298 4.646 0.374 RESID 72 (R): -0.971 0.118 ----- 1.354 1.001 -0.486 RESID 73 (N): 4.705 -0.010 ----- 0.331 -0.680 0.617 RESID 74 (S): -3.424 -0.753 ----- 0.983 0.231 0.192 RESID 75 (L): -1.795 -0.025 ----- -1.190 0.415 -0.169 RESID 76 (V): -3.766 -0.282 ----- 4.519 -3.242 -0.172 RESID 77 (D): -1.726 -0.252 ----- 0.293 -1.560 0.495 RESID 78 (K): -0.272 0.229 ----- 3.318 0.893 0.044 RESID 79 (P): ----- 0.249 ----- -0.372 0.281 ----- RESID 80 (F): -2.908 -0.139 ----- 1.014 0.457 0.388 RESID 81 (A): -0.287 -0.017 ----- 0.109 3.020 0.064 RESID 82 (A): -6.733 0.729 ----- -0.509 2.311 -0.395 RESID 83 (K): -2.300 -0.062 ----- 0.424 0.638 0.101 RESID 84 (E): 5.110 -0.308 ----- -0.370 -2.520 0.509 RESID 85 (D): 4.136 -0.203 ----- 1.513 -1.697 0.357 RESID 86 (Q): 1.752 -0.167 ----- 1.085 -0.928 0.578 RESID 87 (L): 1.792 -0.563 ----- 0.514 -1.872 -0.043 RESID 88 (L): 3.506 0.922 ----- 0.513 -0.611 0.585 RESID 89 (C): 3.204 -0.075 ----- -1.522 2.958 0.316 RESID 90 (T): -5.613 -0.032 ----- -0.083 -0.041 -0.465 RESID 91 (D): 1.481 -0.152 ----- 0.420 0.388 -0.193 RESID 92 (C): 4.257 -0.345 ----- 2.956 4.306 0.635 RESID 93 (Y): -0.267 0.059 ----- -1.167 0.927 -0.602 RESID 94 (S): 2.165 -0.051 ----- -1.791 0.891 -0.361 RESID 95 (N): 1.060 -0.108 ----- -1.269 0.292 -0.055 RESID 96 (E): 3.070 -0.194 ----- 0.321 0.069 0.206 RESID 97 (Y): -0.103 0.377 ----- -0.881 0.107 -0.563 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 92 Average Difference: -0.268 +/- 2.846 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 99 Average Difference: 0.030 +/- 0.327 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: 1.215 ppm Count: 96 Average Difference: -0.355 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 1.769 ppm Count: 93 Average Difference: -0.625 +/- 1.664 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 93 Average Difference: -0.118 +/- 0.527 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 113.570 113.570 115.668 -2.098 RESID 2 (T): HA 4.240 4.240 4.320 -0.080 RESID 2 (T): CA 62.130 62.130 62.520 -0.390 RESID 2 (T): CB 69.250 69.250 69.277 -0.027 RESID 2 (T): H 8.090 8.090 8.065 0.025 RESID 3 (E): N 122.880 122.880 120.935 1.945 RESID 3 (E): HA 4.280 4.280 4.193 0.087 RESID 3 (E): CA 56.860 56.860 56.580 0.280 RESID 3 (E): CB 30.570 30.570 30.248 0.322 RESID 3 (E): H 8.280 8.280 8.064 0.216 RESID 4 (R): N 121.330 121.330 119.493 1.837 RESID 4 (R): HA 4.300 4.300 4.541 -0.241 RESID 4 (R): CA 55.870 55.870 55.286 0.584 RESID 4 (R): CB 31.640 31.640 30.810 0.830 RESID 4 (R): H 8.280 8.280 8.532 -0.252 RESID 5 (F): N 125.490 125.490 124.876 0.614 RESID 5 (F): HA 4.610 4.610 4.586 0.024 RESID 5 (F): CA 56.380 56.380 56.371 0.009 RESID 5 (F): CB 39.560 39.560 39.650 -0.090 RESID 5 (F): H 8.290 8.290 8.714 -0.424 RESID 6 (D): N 123.260 123.260 121.851 1.409 RESID 6 (D): HA 5.045 5.045 4.792 0.253 RESID 6 (D): CA 52.180 52.180 52.947 -0.767 RESID 6 (D): CB 44.210 44.210 44.587 -0.377 RESID 6 (D): H 7.940 7.940 7.631 0.309 RESID 7 (C): N 121.440 121.440 122.784 -1.344 RESID 7 (C): HA 3.960 3.960 4.399 -0.439 RESID 7 (C): CA 59.820 59.820 59.481 0.339 RESID 7 (C): CB 30.950 30.950 26.353 4.597 RESID 7 (C): H 8.700 8.700 8.636 0.064 RESID 8 (H): N 129.390 129.390 129.978 -0.588 RESID 8 (H): HA 4.200 4.200 4.230 -0.030 RESID 8 (H): CA 58.240 58.240 59.683 -1.443 RESID 8 (H): CB 29.480 29.480 30.079 -0.599 RESID 8 (H): H 9.160 9.160 9.631 -0.471 RESID 9 (H): N 118.740 118.740 117.595 1.145 RESID 9 (H): HA 4.880 4.880 4.486 0.394 RESID 9 (H): CA 58.680 58.680 57.217 1.463 RESID 9 (H): CB 31.040 31.040 30.395 0.645 RESID 9 (H): H 9.270 9.270 8.051 1.219 RESID 10 (C): N 118.600 118.600 117.189 1.411 RESID 10 (C): HA 4.600 4.600 4.495 0.105 RESID 10 (C): CA 59.600 59.600 59.006 0.594 RESID 10 (C): CB 32.330 32.330 28.057 4.273 RESID 10 (C): H 8.550 8.550 7.844 0.706 RESID 11 (N): N 116.220 116.220 118.421 -2.201 RESID 11 (N): HA 4.410 4.410 4.375 0.035 RESID 11 (N): CA 55.640 55.640 54.589 1.051 RESID 11 (N): CB 38.200 38.200 37.822 0.378 RESID 11 (N): H 7.690 7.690 8.661 -0.971 RESID 12 (E): N 120.330 120.330 117.880 2.450 RESID 12 (E): HA 4.220 4.220 4.474 -0.254 RESID 12 (E): CA 56.700 56.700 55.310 1.390 RESID 12 (E): CB 30.910 30.910 30.825 0.085 RESID 12 (E): H 8.210 8.210 7.764 0.446 RESID 13 (S): N 116.190 116.190 119.942 -3.752 RESID 13 (S): HA 4.060 4.060 4.505 -0.445 RESID 13 (S): CA 59.350 59.350 59.029 0.321 RESID 13 (S): CB 63.820 63.820 63.517 0.303 RESID 13 (S): H 8.520 8.520 8.697 -0.177 RESID 14 (L): N 126.060 126.060 124.220 1.840 RESID 14 (L): HA 4.310 4.310 4.346 -0.036 RESID 14 (L): CA 54.100 54.100 55.839 -1.739 RESID 14 (L): CB 42.200 42.200 41.474 0.726 RESID 14 (L): H 8.910 8.910 7.716 1.194 RESID 15 (F): N 120.660 120.660 121.158 -0.498 RESID 15 (F): HA 4.480 4.480 4.607 -0.127 RESID 15 (F): CA 60.400 60.400 56.094 4.306 RESID 15 (F): CB 38.130 38.130 38.005 0.125 RESID 15 (F): H 7.820 7.820 8.552 -0.732 RESID 16 (G): N 114.730 114.730 110.945 3.785 RESID 16 (G): CA 45.900 45.900 45.805 0.095 RESID 16 (G): H 8.860 8.860 8.805 0.055 RESID 17 (K): N 119.580 119.580 119.683 -0.103 RESID 17 (K): HA 4.480 4.480 4.468 0.012 RESID 17 (K): CA 54.460 54.460 54.450 0.010 RESID 17 (K): CB 35.800 35.800 33.910 1.891 RESID 17 (K): H 8.030 8.030 7.212 0.818 RESID 18 (K): N 120.330 120.330 122.466 -2.136 RESID 18 (K): HA 4.280 4.280 4.311 -0.031 RESID 18 (K): CA 56.800 56.800 57.572 -0.772 RESID 18 (K): CB 33.010 33.010 33.269 -0.259 RESID 18 (K): H 8.190 8.190 8.590 -0.400 RESID 19 (Y): N 117.500 117.500 114.921 2.579 RESID 19 (Y): HA 5.240 5.240 4.805 0.435 RESID 19 (Y): CA 55.340 55.340 56.283 -0.944 RESID 19 (Y): CB 42.850 42.850 40.250 2.600 RESID 19 (Y): H 7.610 7.610 7.917 -0.307 RESID 20 (I): N 121.430 121.430 121.830 -0.400 RESID 20 (I): HA 4.137 4.137 4.237 -0.100 RESID 20 (I): CA 60.010 60.010 60.105 -0.095 RESID 20 (I): CB 41.570 41.570 40.631 0.939 RESID 20 (I): H 9.350 9.350 8.198 1.152 RESID 21 (L): N 126.720 126.720 126.144 0.576 RESID 21 (L): HA 5.090 5.090 4.677 0.413 RESID 21 (L): CA 54.020 54.020 53.941 0.078 RESID 21 (L): CB 43.720 43.720 40.758 2.962 RESID 21 (L): H 8.530 8.530 8.506 0.024 RESID 22 (R): N 123.930 123.930 126.214 -2.284 RESID 22 (R): HA 4.440 4.440 4.467 -0.027 RESID 22 (R): CA 55.600 55.600 54.485 1.115 RESID 22 (R): CB 32.280 32.280 32.055 0.225 RESID 22 (R): H 9.080 9.080 8.874 0.206 RESID 23 (E): N 128.500 128.500 124.513 3.987 RESID 23 (E): HA 3.840 3.840 3.955 -0.115 RESID 23 (E): CA 58.030 58.030 57.860 0.170 RESID 23 (E): CB 27.200 27.200 27.482 -0.282 RESID 23 (E): H 9.610 9.610 9.007 0.603 RESID 24 (E): N 110.300 110.300 113.475 -3.175 RESID 24 (E): HA 3.780 3.780 3.916 -0.136 RESID 24 (E): CA 58.320 58.320 57.306 1.014 RESID 24 (E): CB 28.220 28.220 28.376 -0.156 RESID 24 (E): H 8.660 8.660 8.701 -0.041 RESID 25 (S): N 117.700 117.700 112.703 4.997 RESID 25 (S): HA 4.890 4.890 4.766 0.124 RESID 25 (S): CA 56.540 56.540 55.635 0.905 RESID 25 (S): CB 64.720 64.720 65.398 -0.678 RESID 25 (S): H 7.900 7.900 7.766 0.134 RESID 26 (P): HA 4.995 4.995 4.862 0.133 RESID 26 (P): CA 61.750 61.750 63.038 -1.288 RESID 26 (P): CB 32.660 32.660 31.649 1.011 RESID 27 (Y): N 118.100 118.100 123.624 -5.524 RESID 27 (Y): HA 5.910 5.910 4.981 0.929 RESID 27 (Y): CA 56.830 56.830 54.851 1.979 RESID 27 (Y): CB 42.810 42.810 42.528 0.283 RESID 27 (Y): H 9.040 9.040 8.700 0.340 RESID 28 (C): N 122.230 122.230 119.274 2.956 RESID 28 (C): HA 4.850 4.850 4.721 0.129 RESID 28 (C): CA 58.110 58.110 58.084 0.026 RESID 28 (C): CB 30.530 30.530 29.138 1.392 RESID 28 (C): H 9.850 9.850 8.392 1.458 RESID 29 (V): N 118.200 118.200 123.294 -5.094 RESID 29 (V): HA 3.650 3.650 3.646 0.004 RESID 29 (V): CA 67.400 67.400 66.686 0.714 RESID 29 (V): CB 31.860 31.860 31.536 0.324 RESID 29 (V): H 8.430 8.430 8.954 -0.524 RESID 30 (V): N 119.570 119.570 118.952 0.618 RESID 30 (V): HA 3.860 3.860 3.434 0.426 RESID 30 (V): CA 66.450 66.450 66.527 -0.077 RESID 30 (V): CB 31.540 31.540 31.197 0.343 RESID 30 (V): H 7.700 7.700 8.217 -0.517 RESID 31 (C): N 125.890 125.890 119.215 6.675 RESID 31 (C): HA 3.830 3.830 3.885 -0.055 RESID 31 (C): CA 65.850 65.850 64.271 1.579 RESID 31 (C): CB 29.510 29.510 25.478 4.032 RESID 31 (C): H 9.050 9.050 7.614 1.436 RESID 32 (F): N 119.000 119.000 119.360 -0.360 RESID 32 (F): HA 3.780 3.780 3.681 0.099 RESID 32 (F): CA 62.610 62.610 61.759 0.851 RESID 32 (F): CB 39.920 39.920 39.035 0.885 RESID 32 (F): H 9.080 9.080 7.887 1.193 RESID 33 (E): N 117.470 117.470 118.028 -0.558 RESID 33 (E): HA 3.760 3.760 4.071 -0.311 RESID 33 (E): CA 59.210 59.210 59.531 -0.321 RESID 33 (E): CB 29.480 29.480 29.212 0.268 RESID 33 (E): H 8.510 8.510 8.388 0.122 RESID 34 (T): N 114.140 114.140 115.573 -1.433 RESID 34 (T): HA 3.730 3.730 3.941 -0.211 RESID 34 (T): CA 65.890 65.890 65.967 -0.077 RESID 34 (T): CB 69.210 69.210 68.713 0.497 RESID 34 (T): H 7.880 7.880 8.339 -0.459 RESID 35 (L): N 117.980 117.980 118.612 -0.632 RESID 35 (L): HA 3.650 3.650 3.943 -0.293 RESID 35 (L): CA 56.860 56.860 57.199 -0.339 RESID 35 (L): CB 41.870 41.870 41.687 0.183 RESID 35 (L): H 7.660 7.660 7.719 -0.059 RESID 36 (F): N 113.900 113.900 112.901 0.999 RESID 36 (F): HA 4.597 4.597 4.470 0.127 RESID 36 (F): CA 56.860 56.860 56.420 0.440 RESID 36 (F): CB 40.570 40.570 38.317 2.253 RESID 36 (F): H 7.730 7.730 6.679 1.051 RESID 37 (A): N 121.920 121.920 123.736 -1.816 RESID 37 (A): HA 4.070 4.070 4.121 -0.051 RESID 37 (A): CA 52.900 52.900 52.360 0.540 RESID 37 (A): CB 19.770 19.770 19.585 0.185 RESID 37 (A): H 7.090 7.090 7.846 -0.756 RESID 38 (N): N 119.230 119.230 119.590 -0.360 RESID 38 (N): HA 4.450 4.450 4.637 -0.187 RESID 38 (N): CA 52.850 52.850 52.728 0.122 RESID 38 (N): CB 38.950 38.950 39.908 -0.958 RESID 38 (N): H 8.790 8.790 8.381 0.409 RESID 39 (T): N 116.330 116.330 115.728 0.602 RESID 39 (T): HA 3.990 3.990 4.388 -0.398 RESID 39 (T): CA 62.130 62.130 62.456 -0.326 RESID 39 (T): CB 69.920 69.920 69.827 0.093 RESID 39 (T): H 8.540 8.540 8.133 0.407 RESID 40 (C): N 126.950 126.950 128.072 -1.122 RESID 40 (C): HA 4.300 4.300 4.432 -0.132 RESID 40 (C): CA 58.350 58.350 57.189 1.161 RESID 40 (C): CB 31.600 31.600 26.669 4.931 RESID 40 (C): H 7.940 7.940 8.531 -0.591 RESID 41 (E): N 130.560 130.560 127.622 2.938 RESID 41 (E): HA 3.690 3.690 3.839 -0.149 RESID 41 (E): CA 58.600 58.600 59.128 -0.528 RESID 41 (E): CB 30.460 30.460 29.421 1.039 RESID 41 (E): H 8.810 8.810 8.655 0.155 RESID 42 (E): N 119.680 119.680 118.207 1.473 RESID 42 (E): HA 4.570 4.570 4.330 0.240 RESID 42 (E): CA 58.000 58.000 58.210 -0.210 RESID 42 (E): CB 31.680 31.680 30.509 1.171 RESID 42 (E): H 8.500 8.500 8.127 0.373 RESID 43 (C): N 115.600 115.600 116.238 -0.638 RESID 43 (C): HA 5.010 5.010 4.603 0.407 RESID 43 (C): CA 58.810 58.810 60.086 -1.276 RESID 43 (C): CB 31.580 31.580 29.445 2.135 RESID 43 (C): H 8.120 8.120 7.938 0.182 RESID 44 (G): N 112.100 112.100 107.659 4.441 RESID 44 (G): CA 46.420 46.420 45.188 1.232 RESID 44 (G): H 7.900 7.900 8.636 -0.736 RESID 45 (K): N 121.210 121.210 121.558 -0.348 RESID 45 (K): HA 4.840 4.840 4.687 0.153 RESID 45 (K): CA 54.360 54.360 52.738 1.622 RESID 45 (K): CB 32.430 32.430 32.805 -0.375 RESID 45 (K): H 8.180 8.180 7.834 0.346 RESID 46 (P): HA 4.477 4.477 4.502 -0.025 RESID 46 (P): CA 62.700 62.700 63.050 -0.350 RESID 46 (P): CB 32.490 32.490 32.042 0.448 RESID 47 (I): N 125.280 125.280 122.946 2.334 RESID 47 (I): HA 3.830 3.830 4.284 -0.454 RESID 47 (I): CA 61.040 61.040 60.822 0.218 RESID 47 (I): CB 37.440 37.440 37.944 -0.504 RESID 47 (I): H 8.540 8.540 8.850 -0.310 RESID 48 (G): N 114.120 114.120 113.336 0.784 RESID 48 (G): CA 45.240 45.240 44.568 0.672 RESID 48 (G): H 8.660 8.660 8.623 0.037 RESID 49 (C): N 117.140 117.140 120.909 -3.769 RESID 49 (C): HA 4.280 4.280 4.324 -0.044 RESID 49 (C): CA 60.880 60.880 59.659 1.221 RESID 49 (C): CB 27.650 27.650 27.987 -0.337 RESID 49 (C): H 9.210 9.210 8.652 0.558 RESID 50 (D): N 119.300 119.300 119.928 -0.628 RESID 50 (D): HA 4.620 4.620 4.604 0.016 RESID 50 (D): CA 54.160 54.160 55.720 -1.560 RESID 50 (D): CB 40.380 40.380 40.314 0.066 RESID 50 (D): H 8.800 8.800 8.462 0.338 RESID 51 (C): N 118.150 118.150 117.671 0.479 RESID 51 (C): HA 4.620 4.620 4.673 -0.053 RESID 51 (C): CA 58.030 58.030 57.804 0.226 RESID 51 (C): CB 30.090 30.090 30.112 -0.022 RESID 51 (C): H 7.590 7.590 7.454 0.136 RESID 52 (K): N 123.800 123.800 122.262 1.538 RESID 52 (K): HA 4.180 4.180 4.232 -0.052 RESID 52 (K): CA 57.240 57.240 56.437 0.803 RESID 52 (K): CB 33.030 33.030 31.843 1.187 RESID 52 (K): H 8.600 8.600 8.623 -0.023 RESID 53 (D): N 124.900 124.900 125.404 -0.504 RESID 53 (D): HA 4.230 4.230 4.764 -0.534 RESID 53 (D): CA 53.130 53.130 53.683 -0.553 RESID 53 (D): CB 42.230 42.230 41.957 0.273 RESID 53 (D): H 8.250 8.250 8.246 0.004 RESID 54 (L): N 130.160 130.160 127.452 2.708 RESID 54 (L): HA 4.440 4.440 4.751 -0.311 RESID 54 (L): CA 53.340 53.340 54.221 -0.881 RESID 54 (L): CB 41.170 41.170 43.938 -2.768 RESID 54 (L): H 8.670 8.670 9.137 -0.467 RESID 55 (S): N 113.820 113.820 121.229 -7.409 RESID 55 (S): HA 5.580 5.580 5.023 0.557 RESID 55 (S): CA 55.850 55.850 56.792 -0.942 RESID 55 (S): CB 67.300 67.300 64.445 2.855 RESID 55 (S): H 8.160 8.160 8.573 -0.413 RESID 56 (Y): N 122.610 122.610 125.933 -3.323 RESID 56 (Y): HA 4.620 4.620 4.642 -0.022 RESID 56 (Y): CA 58.810 58.810 58.437 0.374 RESID 56 (Y): CB 41.000 41.000 42.552 -1.552 RESID 56 (Y): H 8.450 8.450 8.927 -0.477 RESID 57 (K): N 126.020 126.020 129.150 -3.130 RESID 57 (K): HA 3.470 3.470 3.865 -0.395 RESID 57 (K): CA 58.100 58.100 57.524 0.576 RESID 57 (K): CB 29.480 29.480 32.059 -2.579 RESID 57 (K): H 8.920 8.920 8.725 0.195 RESID 58 (D): HA 3.830 3.830 4.224 -0.394 RESID 58 (D): CA 54.900 54.900 55.353 -0.453 RESID 58 (D): CB 40.080 40.080 40.828 -0.748 RESID 58 (D): H 8.400 8.400 8.481 -0.081 RESID 59 (R): N 121.190 121.190 115.997 5.193 RESID 59 (R): HA 4.250 4.250 4.625 -0.375 RESID 59 (R): CA 55.580 55.580 54.414 1.166 RESID 59 (R): CB 33.460 33.460 33.598 -0.138 RESID 59 (R): H 7.980 7.980 7.880 0.100 RESID 60 (H): N 118.420 118.420 117.557 0.863 RESID 60 (H): HA 5.270 5.270 5.647 -0.377 RESID 60 (H): CA 55.010 55.010 55.159 -0.149 RESID 60 (H): CB 32.380 32.380 33.300 -0.920 RESID 60 (H): H 8.350 8.350 8.165 0.185 RESID 61 (W): N 119.990 119.990 118.175 1.815 RESID 61 (W): HA 5.930 5.930 4.775 1.155 RESID 61 (W): CA 57.400 57.400 57.133 0.267 RESID 61 (W): CB 35.380 35.380 34.168 1.212 RESID 61 (W): H 9.310 9.310 9.286 0.024 RESID 62 (H): N 117.270 117.270 121.996 -4.726 RESID 62 (H): HA 4.600 4.600 4.832 -0.232 RESID 62 (H): CA 59.210 59.210 57.614 1.596 RESID 62 (H): CB 31.200 31.200 30.452 0.748 RESID 62 (H): H 8.430 8.430 9.123 -0.693 RESID 63 (E): N 124.640 124.640 128.496 -3.856 RESID 63 (E): HA 3.827 3.827 3.959 -0.132 RESID 63 (E): CA 61.020 61.020 59.548 1.472 RESID 63 (E): CB 30.310 30.310 29.813 0.497 RESID 63 (E): H 9.040 9.040 8.449 0.591 RESID 64 (A): N 117.050 117.050 117.484 -0.434 RESID 64 (A): HA 4.230 4.230 4.398 -0.168 RESID 64 (A): CA 54.000 54.000 53.237 0.763 RESID 64 (A): CB 18.880 18.880 19.030 -0.150 RESID 64 (A): H 8.680 8.680 8.387 0.293 RESID 65 (C): N 115.380 115.380 117.163 -1.783 RESID 65 (C): HA 4.295 4.295 4.225 0.070 RESID 65 (C): CA 59.850 59.850 60.250 -0.400 RESID 65 (C): CB 32.840 32.840 26.964 5.876 RESID 65 (C): H 7.490 7.490 8.146 -0.656 RESID 66 (F): N 122.020 122.020 123.068 -1.048 RESID 66 (F): HA 3.890 3.890 3.771 0.119 RESID 66 (F): CA 57.010 57.010 58.467 -1.457 RESID 66 (F): CB 38.070 38.070 38.107 -0.037 RESID 66 (F): H 7.110 7.110 7.589 -0.479 RESID 67 (H): N 121.280 121.280 121.740 -0.460 RESID 67 (H): HA 4.720 4.720 5.205 -0.485 RESID 67 (H): CA 52.730 52.730 53.171 -0.441 RESID 67 (H): CB 32.230 32.230 30.837 1.393 RESID 67 (H): H 7.380 7.380 7.429 -0.049 RESID 68 (C): N 121.590 121.590 118.943 2.647 RESID 68 (C): HA 3.960 3.960 4.983 -1.023 RESID 68 (C): CA 59.790 59.790 57.998 1.792 RESID 68 (C): CB 31.200 31.200 29.337 1.863 RESID 68 (C): H 8.530 8.530 8.340 0.190 RESID 69 (S): N 126.530 126.530 120.081 6.449 RESID 69 (S): HA 4.310 4.310 4.087 0.223 RESID 69 (S): CA 61.760 61.760 60.622 1.138 RESID 69 (S): CB 64.040 64.040 63.248 0.792 RESID 69 (S): H 9.460 9.460 8.715 0.745 RESID 70 (Q): N 122.370 122.370 117.630 4.740 RESID 70 (Q): HA 4.510 4.510 4.408 0.102 RESID 70 (Q): CA 57.840 57.840 56.995 0.845 RESID 70 (Q): CB 30.430 30.430 29.760 0.670 RESID 70 (Q): H 8.980 8.980 7.769 1.211 RESID 71 (C): N 118.860 118.860 116.703 2.157 RESID 71 (C): HA 4.720 4.720 4.637 0.083 RESID 71 (C): CA 59.770 59.770 58.154 1.616 RESID 71 (C): CB 31.910 31.910 28.011 3.899 RESID 71 (C): H 8.220 8.220 7.796 0.424 RESID 72 (R): N 114.380 114.380 116.119 -1.739 RESID 72 (R): HA 3.965 3.965 3.805 0.160 RESID 72 (R): CA 58.030 58.030 56.867 1.163 RESID 72 (R): CB 27.720 27.720 26.829 0.891 RESID 72 (R): H 7.380 7.380 7.936 -0.556 RESID 73 (N): N 121.480 121.480 116.539 4.941 RESID 73 (N): HA 4.630 4.630 4.620 0.010 RESID 73 (N): CA 54.110 54.110 54.029 0.082 RESID 73 (N): CB 38.870 38.870 39.549 -0.679 RESID 73 (N): H 8.722 8.722 8.107 0.615 RESID 74 (S): N 114.710 114.710 118.031 -3.321 RESID 74 (S): HA 4.060 4.060 4.752 -0.692 RESID 74 (S): CA 59.357 59.357 58.520 0.837 RESID 74 (S): CB 63.300 63.300 62.956 0.344 RESID 74 (S): H 8.690 8.690 8.517 0.173 RESID 75 (L): N 125.757 125.757 127.648 -1.891 RESID 75 (L): HA 4.280 4.280 4.318 -0.038 RESID 75 (L): CA 53.510 53.510 54.673 -1.163 RESID 75 (L): CB 42.200 42.200 41.882 0.319 RESID 75 (L): H 7.970 7.970 8.090 -0.120 RESID 76 (V): N 120.860 120.860 124.396 -3.536 RESID 76 (V): HA 3.570 3.570 3.858 -0.288 RESID 76 (V): CA 65.420 65.420 60.978 4.441 RESID 76 (V): CB 31.540 31.540 34.757 -3.217 RESID 76 (V): H 7.830 7.830 8.043 -0.213 RESID 77 (D): N 122.360 122.360 123.888 -1.528 RESID 77 (D): HA 4.230 4.230 4.471 -0.241 RESID 77 (D): CA 56.200 56.200 55.889 0.311 RESID 77 (D): CB 39.380 39.380 40.989 -1.609 RESID 77 (D): H 8.910 8.910 8.444 0.466 RESID 78 (K): N 118.100 118.100 118.451 -0.351 RESID 78 (K): HA 4.870 4.870 4.642 0.228 RESID 78 (K): CA 56.960 56.960 53.681 3.279 RESID 78 (K): CB 34.680 34.680 33.753 0.927 RESID 78 (K): H 7.660 7.660 7.623 0.037 RESID 79 (P): HA 4.460 4.460 4.213 0.247 RESID 79 (P): CA 62.520 62.520 62.983 -0.463 RESID 79 (P): CB 32.160 32.160 31.854 0.306 RESID 80 (F): N 114.050 114.050 117.141 -3.091 RESID 80 (F): HA 4.910 4.910 5.028 -0.118 RESID 80 (F): CA 56.060 56.060 55.103 0.957 RESID 80 (F): CB 42.410 42.410 41.839 0.571 RESID 80 (F): H 7.510 7.510 7.188 0.322 RESID 81 (A): N 123.290 123.290 123.597 -0.307 RESID 81 (A): HA 4.310 4.310 4.354 -0.044 RESID 81 (A): CA 50.450 50.450 50.389 0.061 RESID 81 (A): CB 21.920 21.920 18.982 2.938 RESID 81 (A): H 9.030 9.030 8.987 0.043 RESID 82 (A): N 122.490 122.490 128.346 -5.856 RESID 82 (A): HA 5.110 5.110 4.375 0.735 RESID 82 (A): CA 51.100 51.100 51.907 -0.807 RESID 82 (A): CB 21.130 21.130 18.803 2.327 RESID 82 (A): H 8.240 8.240 8.574 -0.334 RESID 83 (K): N 123.580 123.580 125.929 -2.349 RESID 83 (K): HA 4.490 4.490 4.490 -0.000 RESID 83 (K): CA 55.800 55.800 55.602 0.198 RESID 83 (K): CB 34.720 34.720 34.099 0.621 RESID 83 (K): H 8.400 8.400 8.301 0.099 RESID 84 (E): N 125.470 125.470 120.068 5.402 RESID 84 (E): HA 3.820 3.820 4.132 -0.312 RESID 84 (E): CA 58.620 58.620 59.144 -0.524 RESID 84 (E): CB 27.210 27.210 29.558 -2.348 RESID 84 (E): H 9.320 9.320 8.669 0.651 RESID 85 (D): N 118.550 118.550 113.996 4.554 RESID 85 (D): HA 4.600 4.600 4.780 -0.180 RESID 85 (D): CA 55.400 55.400 53.972 1.428 RESID 85 (D): CB 40.400 40.400 41.947 -1.547 RESID 85 (D): H 8.730 8.730 8.226 0.504 RESID 86 (Q): N 119.050 119.050 116.694 2.356 RESID 86 (Q): HA 4.540 4.540 4.694 -0.154 RESID 86 (Q): CA 55.100 55.100 53.954 1.146 RESID 86 (Q): CB 31.110 31.110 32.030 -0.920 RESID 86 (Q): H 8.170 8.170 7.589 0.581 RESID 87 (L): N 123.110 123.110 121.312 1.798 RESID 87 (L): HA 4.620 4.620 5.204 -0.584 RESID 87 (L): CA 54.520 54.520 54.013 0.507 RESID 87 (L): CB 42.700 42.700 44.570 -1.870 RESID 87 (L): H 8.490 8.490 8.533 -0.043 RESID 88 (L): N 123.690 123.690 120.225 3.465 RESID 88 (L): HA 5.880 5.880 4.969 0.911 RESID 88 (L): CA 53.340 53.340 52.792 0.548 RESID 88 (L): CB 47.190 47.190 47.811 -0.621 RESID 88 (L): H 8.930 8.930 8.353 0.577 RESID 89 (C): N 122.270 122.270 119.002 3.268 RESID 89 (C): HA 4.780 4.780 4.816 -0.036 RESID 89 (C): CA 57.640 57.640 59.491 -1.851 RESID 89 (C): CB 30.940 30.940 27.818 3.122 RESID 89 (C): H 9.430 9.430 9.106 0.324 RESID 90 (T): N 110.620 110.620 117.165 -6.545 RESID 90 (T): HA 3.900 3.900 3.941 -0.041 RESID 90 (T): CA 65.460 65.460 65.770 -0.310 RESID 90 (T): CB 68.670 68.670 68.856 -0.186 RESID 90 (T): H 8.410 8.410 8.880 -0.470 RESID 91 (D): N 123.470 123.470 121.417 2.053 RESID 91 (D): HA 4.490 4.490 4.647 -0.157 RESID 91 (D): CA 57.810 57.810 56.893 0.917 RESID 91 (D): CB 41.160 41.160 40.525 0.635 RESID 91 (D): H 8.150 8.150 8.307 -0.157 RESID 92 (C): N 123.800 123.800 119.620 4.180 RESID 92 (C): HA 3.970 3.970 4.237 -0.267 RESID 92 (C): CA 64.100 64.100 61.211 2.889 RESID 92 (C): CB 30.090 30.090 25.619 4.471 RESID 92 (C): H 8.580 8.580 7.933 0.647 RESID 93 (Y): N 120.730 120.730 120.889 -0.159 RESID 93 (Y): HA 4.140 4.140 4.090 0.050 RESID 93 (Y): CA 60.380 60.380 61.277 -0.897 RESID 93 (Y): CB 39.300 39.300 38.344 0.955 RESID 93 (Y): H 8.540 8.540 9.144 -0.604 RESID 94 (S): N 115.010 115.010 113.173 1.837 RESID 94 (S): HA 4.220 4.220 4.232 -0.012 RESID 94 (S): CA 59.300 59.300 61.290 -1.990 RESID 94 (S): CB 63.660 63.660 62.594 1.065 RESID 94 (S): H 7.750 7.750 8.083 -0.333 RESID 95 (N): N 119.820 119.820 118.942 0.878 RESID 95 (N): HA 4.510 4.510 4.579 -0.069 RESID 95 (N): CA 53.880 53.880 55.335 -1.455 RESID 95 (N): CB 39.300 39.300 39.048 0.252 RESID 95 (N): H 7.780 7.780 7.849 -0.069 RESID 96 (E): N 119.820 119.820 116.062 3.758 RESID 96 (E): HA 4.096 4.096 4.195 -0.099 RESID 96 (E): CA 56.910 56.910 57.438 -0.528 RESID 96 (E): CB 30.220 30.220 29.551 0.669 RESID 96 (E): H 7.950 7.950 7.488 0.462 RESID 97 (Y): N 120.370 120.370 121.991 -1.621 RESID 97 (Y): HA 4.620 4.620 4.000 0.620 RESID 97 (Y): CA 57.700 57.700 59.257 -1.557 RESID 97 (Y): CB 38.710 38.710 38.320 0.390 RESID 97 (Y): H 8.070 8.070 8.536 -0.466 N HA C CA CB H RESID 3 (E): 1.945 0.087 ----- 0.280 0.322 0.216 RESID 4 (R): 1.837 -0.241 ----- 0.584 0.830 -0.252 RESID 5 (F): 0.614 0.024 ----- 0.009 -0.090 -0.424 RESID 6 (D): 1.409 0.253 ----- -0.767 -0.377 0.309 RESID 7 (C): -1.344 -0.439 ----- 0.339 4.597 0.064 RESID 8 (H): -0.588 -0.030 ----- -1.443 -0.599 -0.471 RESID 9 (H): 1.145 0.394 ----- 1.463 0.645 1.219 RESID 10 (C): 1.411 0.105 ----- 0.594 4.273 0.706 RESID 11 (N): -2.201 0.035 ----- 1.051 0.378 -0.971 RESID 12 (E): 2.450 -0.254 ----- 1.390 0.085 0.446 RESID 13 (S): -3.752 -0.445 ----- 0.321 0.303 -0.177 RESID 14 (L): 1.840 -0.036 ----- -1.739 0.726 1.194 RESID 15 (F): -0.498 -0.127 ----- 4.306 0.125 -0.732 RESID 16 (G): 3.785 ----- ----- 0.095 ----- 0.055 RESID 17 (K): -0.103 0.012 ----- 0.010 1.891 0.818 RESID 18 (K): -2.136 -0.031 ----- -0.772 -0.259 -0.400 RESID 19 (Y): 2.579 0.435 ----- -0.944 2.600 -0.307 RESID 20 (I): -0.400 -0.100 ----- -0.095 0.939 1.152 RESID 21 (L): 0.576 0.413 ----- 0.078 2.962 0.024 RESID 22 (R): -2.284 -0.027 ----- 1.115 0.225 0.206 RESID 23 (E): 3.987 -0.115 ----- 0.170 -0.282 0.603 RESID 24 (E): -3.175 -0.136 ----- 1.014 -0.156 -0.041 RESID 25 (S): 4.997 0.124 ----- 0.905 -0.678 0.134 RESID 26 (P): ----- 0.133 ----- -1.288 1.011 ----- RESID 27 (Y): -5.524 0.929 ----- 1.979 0.283 0.340 RESID 28 (C): 2.956 0.129 ----- 0.026 1.392 1.458 RESID 29 (V): -5.094 0.004 ----- 0.714 0.324 -0.524 RESID 30 (V): 0.618 0.426 ----- -0.077 0.343 -0.517 RESID 31 (C): 6.675 -0.055 ----- 1.579 4.032 1.436 RESID 32 (F): -0.360 0.099 ----- 0.851 0.885 1.193 RESID 33 (E): -0.558 -0.311 ----- -0.321 0.268 0.122 RESID 34 (T): -1.433 -0.211 ----- -0.077 0.497 -0.459 RESID 35 (L): -0.632 -0.293 ----- -0.339 0.183 -0.059 RESID 36 (F): 0.999 0.127 ----- 0.440 2.253 1.051 RESID 37 (A): -1.816 -0.051 ----- 0.540 0.185 -0.756 RESID 38 (N): -0.360 -0.187 ----- 0.122 -0.958 0.409 RESID 39 (T): 0.602 -0.398 ----- -0.326 0.093 0.407 RESID 40 (C): -1.122 -0.132 ----- 1.161 4.931 -0.591 RESID 41 (E): 2.938 -0.149 ----- -0.528 1.039 0.155 RESID 42 (E): 1.473 0.240 ----- -0.210 1.171 0.373 RESID 43 (C): -0.638 0.407 ----- -1.276 2.135 0.182 RESID 44 (G): 4.441 ----- ----- 1.232 ----- -0.736 RESID 45 (K): -0.348 0.153 ----- 1.622 -0.375 0.346 RESID 46 (P): ----- -0.025 ----- -0.350 0.448 ----- RESID 47 (I): 2.334 -0.454 ----- 0.218 -0.504 -0.310 RESID 48 (G): 0.784 ----- ----- 0.672 ----- 0.037 RESID 49 (C): -3.769 -0.044 ----- 1.221 -0.337 0.558 RESID 50 (D): -0.628 0.016 ----- -1.560 0.066 0.338 RESID 51 (C): 0.479 -0.053 ----- 0.226 -0.022 0.136 RESID 52 (K): 1.538 -0.052 ----- 0.803 1.187 -0.023 RESID 53 (D): -0.504 -0.534 ----- -0.553 0.273 0.004 RESID 54 (L): 2.708 -0.311 ----- -0.881 -2.768 -0.467 RESID 55 (S): -7.409 0.557 ----- -0.942 2.855 -0.413 RESID 56 (Y): -3.323 -0.022 ----- 0.374 -1.552 -0.477 RESID 57 (K): -3.130 -0.395 ----- 0.576 -2.579 0.195 RESID 58 (D): ----- -0.394 ----- -0.453 -0.748 -0.081 RESID 59 (R): 5.193 -0.375 ----- 1.166 -0.138 0.100 RESID 60 (H): 0.863 -0.377 ----- -0.149 -0.920 0.185 RESID 61 (W): 1.815 1.155 ----- 0.267 1.212 0.024 RESID 62 (H): -4.726 -0.232 ----- 1.596 0.748 -0.693 RESID 63 (E): -3.856 -0.132 ----- 1.472 0.497 0.591 RESID 64 (A): -0.434 -0.168 ----- 0.763 -0.150 0.293 RESID 65 (C): -1.783 0.070 ----- -0.400 5.876 -0.656 RESID 66 (F): -1.048 0.119 ----- -1.457 -0.037 -0.479 RESID 67 (H): -0.460 -0.485 ----- -0.441 1.393 -0.049 RESID 68 (C): 2.647 -1.023 ----- 1.792 1.863 0.190 RESID 69 (S): 6.449 0.223 ----- 1.138 0.792 0.745 RESID 70 (Q): 4.740 0.102 ----- 0.845 0.670 1.211 RESID 71 (C): 2.157 0.083 ----- 1.616 3.899 0.424 RESID 72 (R): -1.739 0.160 ----- 1.163 0.891 -0.556 RESID 73 (N): 4.941 0.010 ----- 0.082 -0.679 0.615 RESID 74 (S): -3.321 -0.692 ----- 0.837 0.344 0.173 RESID 75 (L): -1.891 -0.038 ----- -1.163 0.319 -0.120 RESID 76 (V): -3.536 -0.288 ----- 4.441 -3.217 -0.213 RESID 77 (D): -1.528 -0.241 ----- 0.311 -1.609 0.466 RESID 78 (K): -0.351 0.228 ----- 3.279 0.927 0.037 RESID 79 (P): ----- 0.247 ----- -0.463 0.306 ----- RESID 80 (F): -3.091 -0.118 ----- 0.957 0.571 0.322 RESID 81 (A): -0.307 -0.044 ----- 0.061 2.938 0.043 RESID 82 (A): -5.856 0.735 ----- -0.807 2.327 -0.334 RESID 83 (K): -2.349 -0.000 ----- 0.198 0.621 0.099 RESID 84 (E): 5.402 -0.312 ----- -0.524 -2.348 0.651 RESID 85 (D): 4.554 -0.180 ----- 1.428 -1.547 0.504 RESID 86 (Q): 2.356 -0.154 ----- 1.146 -0.920 0.581 RESID 87 (L): 1.798 -0.584 ----- 0.507 -1.870 -0.043 RESID 88 (L): 3.465 0.911 ----- 0.548 -0.621 0.577 RESID 89 (C): 3.268 -0.036 ----- -1.851 3.122 0.324 RESID 90 (T): -6.545 -0.041 ----- -0.310 -0.186 -0.470 RESID 91 (D): 2.053 -0.157 ----- 0.917 0.635 -0.157 RESID 92 (C): 4.180 -0.267 ----- 2.889 4.471 0.647 RESID 93 (Y): -0.159 0.050 ----- -0.897 0.955 -0.604 RESID 94 (S): 1.837 -0.012 ----- -1.990 1.065 -0.333 RESID 95 (N): 0.878 -0.069 ----- -1.455 0.252 -0.069 RESID 96 (E): 3.758 -0.099 ----- -0.528 0.669 0.462 RESID 97 (Y): -1.621 0.620 ----- -1.557 0.390 -0.466 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 92 Average Difference: -0.214 +/- 2.973 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 99 Average Difference: 0.013 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 96 Average Difference: -0.293 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 93 Average Difference: -0.623 +/- 1.639 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 93 Average Difference: -0.116 +/- 0.534 ppm