For BMRB entry 18404: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.413 0.157 RESID 2 (R): C 175.840 175.840 176.917 -1.077 RESID 2 (R): CA 56.490 56.490 56.002 0.489 RESID 2 (R): CB 31.020 31.020 29.483 1.537 RESID 3 (G): N 110.530 110.530 113.351 -2.821 RESID 3 (G): C 174.000 174.000 175.353 -1.353 RESID 3 (G): CA 45.310 45.310 45.643 -0.333 RESID 3 (G): H 8.400 8.400 8.858 -0.458 RESID 4 (S): N 115.580 115.580 113.840 1.740 RESID 4 (S): HA 4.470 4.470 4.465 0.005 RESID 4 (S): C 174.190 174.190 174.127 0.063 RESID 4 (S): CA 58.360 58.360 58.721 -0.361 RESID 4 (S): CB 63.590 63.590 64.199 -0.609 RESID 4 (S): H 8.240 8.240 7.984 0.256 RESID 5 (H): N 123.780 123.780 122.236 1.544 RESID 5 (H): HA 4.540 4.540 4.689 -0.149 RESID 5 (H): C 174.710 174.710 174.010 0.700 RESID 5 (H): CA 54.660 54.660 55.495 -0.835 RESID 5 (H): CB 29.550 29.550 29.711 -0.161 RESID 5 (H): H 8.450 8.450 7.924 0.526 RESID 6 (H): N 119.890 119.890 122.229 -2.339 RESID 6 (H): HA 4.570 4.570 4.578 -0.008 RESID 6 (H): C 172.650 172.650 173.485 -0.835 RESID 6 (H): CA 55.410 55.410 55.583 -0.173 RESID 6 (H): CB 30.950 30.950 30.046 0.904 RESID 6 (H): H 8.130 8.130 8.015 0.115 RESID 7 (H): N 128.890 128.890 121.762 7.128 RESID 7 (H): HA 4.040 4.040 4.723 -0.683 RESID 7 (H): CA 59.230 59.230 55.446 3.784 RESID 7 (H): CB 38.450 38.450 30.733 7.716 RESID 7 (H): H 8.570 8.570 8.242 0.328 RESID 8 (H): N 130.460 130.460 119.817 10.643 RESID 8 (H): HA 4.420 4.420 4.470 -0.050 RESID 8 (H): CA 54.120 54.120 54.873 -0.753 RESID 8 (H): CB 43.240 43.240 32.017 11.223 RESID 8 (H): H 7.940 7.940 8.490 -0.550 RESID 9 (H): CA 58.060 58.060 55.447 2.613 RESID 9 (H): CB 29.560 29.560 30.953 -1.393 RESID 9 (H): H 8.830 8.830 8.435 0.395 RESID 10 (H): N 123.950 123.950 119.765 4.185 RESID 10 (H): HA 3.800 3.800 4.592 -0.792 RESID 10 (H): CB 26.500 26.500 30.529 -4.029 RESID 10 (H): H 8.480 8.480 8.763 -0.283 RESID 11 (G): N 109.900 109.900 107.506 2.394 RESID 11 (G): CA 43.190 43.190 44.936 -1.746 RESID 11 (G): H 8.330 8.330 8.498 -0.168 RESID 12 (S): N 107.110 107.110 115.559 -8.449 RESID 12 (S): HA 4.450 4.450 4.487 -0.037 RESID 12 (S): C 173.400 173.400 174.748 -1.348 RESID 12 (S): CA 58.420 58.420 58.791 -0.371 RESID 12 (S): CB 64.010 64.010 63.807 0.203 RESID 12 (S): H 7.370 7.370 8.512 -1.142 RESID 13 (E): N 121.580 121.580 121.372 0.208 RESID 13 (E): HA 4.390 4.390 4.638 -0.248 RESID 13 (E): C 176.310 176.310 174.415 1.895 RESID 13 (E): CA 54.240 54.240 53.969 0.271 RESID 13 (E): CB 30.670 30.670 29.840 0.830 RESID 13 (E): H 8.170 8.170 7.908 0.262 RESID 14 (P): HA 4.450 4.450 4.524 -0.074 RESID 14 (P): C 177.020 177.020 177.194 -0.174 RESID 14 (P): CA 63.150 63.150 62.901 0.249 RESID 14 (P): CB 32.210 32.210 31.974 0.236 RESID 15 (T): N 114.110 114.110 116.633 -2.523 RESID 15 (T): HA 4.350 4.350 4.412 -0.062 RESID 15 (T): C 174.550 174.550 174.551 -0.001 RESID 15 (T): CA 62.280 62.280 61.829 0.451 RESID 15 (T): CB 70.200 70.200 69.417 0.783 RESID 15 (T): H 8.230 8.230 8.121 0.109 RESID 16 (T): N 119.460 119.460 116.150 3.310 RESID 16 (T): HA 4.590 4.590 4.601 -0.011 RESID 16 (T): C 172.650 172.650 173.245 -0.595 RESID 16 (T): CA 60.210 60.210 60.545 -0.335 RESID 16 (T): CB 69.980 69.980 68.835 1.145 RESID 16 (T): H 8.150 8.150 8.187 -0.037 RESID 17 (P): HA 4.540 4.540 4.547 -0.007 RESID 17 (P): CA 63.100 63.100 62.384 0.716 RESID 17 (P): CB 32.440 32.440 32.832 -0.392 RESID 18 (T): N 112.340 112.340 111.825 0.515 RESID 18 (T): HA 4.350 4.350 4.398 -0.048 RESID 18 (T): C 174.900 174.900 175.008 -0.108 RESID 18 (T): CA 62.010 62.010 62.852 -0.842 RESID 18 (T): CB 69.670 69.670 69.319 0.351 RESID 18 (T): H 8.420 8.420 8.300 0.120 RESID 19 (T): N 115.300 115.300 117.603 -2.303 RESID 19 (T): HA 4.090 4.090 4.744 -0.654 RESID 19 (T): C 173.910 173.910 173.927 -0.017 RESID 19 (T): CA 63.020 63.020 61.264 1.756 RESID 19 (T): CB 69.880 69.880 68.368 1.512 RESID 19 (T): H 7.690 7.690 7.734 -0.044 RESID 20 (N): N 120.260 120.260 120.822 -0.562 RESID 20 (N): HA 4.720 4.720 4.588 0.132 RESID 20 (N): C 175.030 175.030 174.533 0.497 RESID 20 (N): CA 53.510 53.510 53.298 0.212 RESID 20 (N): CB 38.600 38.600 39.169 -0.569 RESID 20 (N): H 8.570 8.570 8.010 0.560 RESID 21 (L): N 122.510 122.510 124.090 -1.580 RESID 21 (L): HA 4.360 4.360 4.096 0.264 RESID 21 (L): C 176.750 176.750 177.595 -0.845 RESID 21 (L): CA 55.600 55.600 54.769 0.831 RESID 21 (L): CB 42.160 42.160 40.367 1.793 RESID 21 (L): H 7.910 7.910 8.363 -0.453 RESID 22 (K): N 123.610 123.610 123.044 0.566 RESID 22 (K): HA 3.810 3.810 3.888 -0.078 RESID 22 (K): C 173.740 173.740 175.941 -2.201 RESID 22 (K): CA 56.600 56.600 56.615 -0.015 RESID 22 (K): CB 32.610 32.610 33.254 -0.644 RESID 22 (K): H 8.790 8.790 6.738 2.052 RESID 23 (I): N 124.910 124.910 118.690 6.220 RESID 23 (I): HA 3.960 3.960 4.112 -0.152 RESID 23 (I): C 175.290 175.290 176.005 -0.715 RESID 23 (I): CA 61.340 61.340 62.361 -1.021 RESID 23 (I): CB 39.240 39.240 39.117 0.123 RESID 23 (I): H 7.660 7.660 8.182 -0.522 RESID 24 (Y): N 129.350 129.350 126.658 2.692 RESID 24 (Y): HA 4.410 4.410 4.400 0.010 RESID 24 (Y): C 173.860 173.860 174.623 -0.763 RESID 24 (Y): CA 56.880 56.880 56.968 -0.088 RESID 24 (Y): CB 41.530 41.530 41.076 0.454 RESID 24 (Y): H 9.160 9.160 8.726 0.434 RESID 25 (K): N 120.450 120.450 120.780 -0.330 RESID 25 (K): HA 4.530 4.530 4.894 -0.364 RESID 25 (K): C 177.150 177.150 176.140 1.010 RESID 25 (K): CA 55.590 55.590 54.801 0.789 RESID 25 (K): CB 34.410 34.410 33.243 1.167 RESID 25 (K): H 8.750 8.750 8.580 0.170 RESID 26 (V): N 123.580 123.580 126.834 -3.254 RESID 26 (V): HA 4.070 4.070 4.167 -0.097 RESID 26 (V): C 175.100 175.100 176.008 -0.908 RESID 26 (V): CA 61.560 61.560 62.662 -1.102 RESID 26 (V): CB 30.310 30.310 30.080 0.230 RESID 26 (V): H 8.820 8.820 8.660 0.160 RESID 27 (D): N 130.620 130.620 126.998 3.622 RESID 27 (D): HA 4.620 4.620 4.577 0.043 RESID 27 (D): C 177.130 177.130 176.260 0.870 RESID 27 (D): CA 58.320 58.320 56.891 1.429 RESID 27 (D): CB 41.760 41.760 41.636 0.124 RESID 27 (D): H 8.460 8.460 8.975 -0.515 RESID 28 (D): N 112.900 112.900 118.431 -5.531 RESID 28 (D): HA 4.690 4.690 4.775 -0.085 RESID 28 (D): C 173.040 173.040 173.962 -0.922 RESID 28 (D): CA 53.900 53.900 54.494 -0.594 RESID 28 (D): CB 43.550 43.550 42.803 0.747 RESID 28 (D): H 8.070 8.070 8.342 -0.272 RESID 29 (L): N 127.160 127.160 123.264 3.896 RESID 29 (L): HA 5.600 5.600 5.197 0.403 RESID 29 (L): C 174.780 174.780 173.925 0.855 RESID 29 (L): CA 54.520 54.520 53.564 0.956 RESID 29 (L): CB 46.290 46.290 45.686 0.604 RESID 29 (L): H 8.950 8.950 8.039 0.911 RESID 30 (Q): N 124.510 124.510 122.309 2.201 RESID 30 (Q): HA 4.520 4.520 4.689 -0.169 RESID 30 (Q): C 172.450 172.450 173.889 -1.439 RESID 30 (Q): CA 54.070 54.070 53.583 0.487 RESID 30 (Q): CB 32.960 32.960 32.826 0.134 RESID 30 (Q): H 8.730 8.730 8.164 0.566 RESID 31 (K): N 125.880 125.880 123.119 2.761 RESID 31 (K): HA 3.810 3.810 3.811 -0.001 RESID 31 (K): C 174.780 174.780 175.335 -0.555 RESID 31 (K): CA 54.820 54.820 55.680 -0.860 RESID 31 (K): CB 30.400 30.400 30.909 -0.509 RESID 31 (K): H 8.230 8.230 8.570 -0.340 RESID 32 (I): N 129.880 129.880 126.327 3.553 RESID 32 (I): HA 3.960 3.960 3.952 0.008 RESID 32 (I): C 176.000 176.000 175.366 0.634 RESID 32 (I): CA 58.680 58.680 60.325 -1.645 RESID 32 (I): CB 38.260 38.260 39.303 -1.043 RESID 32 (I): H 8.320 8.320 8.394 -0.074 RESID 33 (N): N 125.870 125.870 125.790 0.080 RESID 33 (N): HA 4.250 4.250 4.429 -0.179 RESID 33 (N): C 175.150 175.150 175.445 -0.295 RESID 33 (N): CA 53.940 53.940 53.784 0.156 RESID 33 (N): CB 37.290 37.290 36.902 0.388 RESID 33 (N): H 9.200 9.200 9.367 -0.167 RESID 34 (G): N 101.690 101.690 99.868 1.822 RESID 34 (G): C 173.190 173.190 173.064 0.126 RESID 34 (G): CA 45.130 45.130 45.270 -0.140 RESID 34 (G): H 8.270 8.270 8.403 -0.133 RESID 35 (I): N 119.020 119.020 116.269 2.751 RESID 35 (I): HA 4.360 4.360 4.264 0.096 RESID 35 (I): C 175.310 175.310 175.100 0.210 RESID 35 (I): CA 58.830 58.830 58.947 -0.116 RESID 35 (I): CB 41.420 41.420 40.621 0.799 RESID 35 (I): H 7.400 7.400 7.249 0.151 RESID 36 (W): N 126.170 126.170 126.238 -0.068 RESID 36 (W): HA 4.520 4.520 4.573 -0.053 RESID 36 (W): C 176.300 176.300 175.947 0.353 RESID 36 (W): CA 58.320 58.320 58.135 0.185 RESID 36 (W): CB 29.520 29.520 29.718 -0.198 RESID 36 (W): H 8.880 8.880 8.439 0.441 RESID 37 (Q): N 123.140 123.140 122.423 0.717 RESID 37 (Q): HA 5.280 5.280 5.570 -0.290 RESID 37 (Q): C 173.780 173.780 174.486 -0.706 RESID 37 (Q): CA 55.150 55.150 53.658 1.492 RESID 37 (Q): CB 34.730 34.730 33.145 1.585 RESID 37 (Q): H 9.370 9.370 9.206 0.164 RESID 38 (V): N 118.650 118.650 123.065 -4.415 RESID 38 (V): HA 4.830 4.830 4.354 0.476 RESID 38 (V): C 175.820 175.820 174.843 0.977 RESID 38 (V): CA 60.830 60.830 60.298 0.532 RESID 38 (V): CB 35.390 35.390 34.299 1.091 RESID 38 (V): H 10.060 10.060 9.009 1.051 RESID 39 (R): N 127.970 127.970 122.095 5.875 RESID 39 (R): HA 4.510 4.510 4.680 -0.170 RESID 39 (R): C 173.890 173.890 173.997 -0.107 RESID 39 (R): CA 53.810 53.810 55.535 -1.725 RESID 39 (R): CB 32.780 32.780 34.926 -2.146 RESID 39 (R): H 8.590 8.590 8.619 -0.029 RESID 40 (N): N 124.980 124.980 120.459 4.521 RESID 40 (N): HA 5.480 5.480 5.450 0.030 RESID 40 (N): C 173.600 173.600 175.585 -1.985 RESID 40 (N): CA 53.130 53.130 51.371 1.759 RESID 40 (N): CB 42.890 42.890 41.047 1.843 RESID 40 (N): H 8.050 8.050 8.415 -0.365 RESID 41 (N): N 125.110 125.110 118.089 7.021 RESID 41 (N): HA 4.570 4.570 4.617 -0.047 RESID 41 (N): C 176.620 176.620 176.043 0.577 RESID 41 (N): CA 54.320 54.320 55.675 -1.355 RESID 41 (N): CB 37.660 37.660 38.367 -0.707 RESID 41 (N): H 9.970 9.970 9.471 0.499 RESID 42 (I): N 122.320 122.320 118.294 4.026 RESID 42 (I): HA 4.090 4.090 3.899 0.191 RESID 42 (I): C 178.500 178.500 176.663 1.837 RESID 42 (I): CA 62.650 62.650 63.972 -1.322 RESID 42 (I): CB 36.470 36.470 38.126 -1.656 RESID 42 (I): H 7.590 7.590 7.989 -0.399 RESID 43 (L): N 119.700 119.700 116.383 3.317 RESID 43 (L): HA 4.400 4.400 4.470 -0.070 RESID 43 (L): C 177.460 177.460 176.204 1.256 RESID 43 (L): CA 56.470 56.470 54.684 1.786 RESID 43 (L): CB 43.510 43.510 41.438 2.072 RESID 43 (L): H 9.020 9.020 7.616 1.404 RESID 44 (V): N 115.440 115.440 116.605 -1.165 RESID 44 (V): HA 4.850 4.850 4.555 0.295 RESID 44 (V): C 172.540 172.540 173.313 -0.773 RESID 44 (V): CA 59.450 59.450 60.175 -0.725 RESID 44 (V): CB 31.060 31.060 31.919 -0.859 RESID 44 (V): H 7.760 7.760 8.279 -0.519 RESID 45 (P): HA 4.790 4.790 4.275 0.515 RESID 45 (P): C 176.850 176.850 176.734 0.116 RESID 45 (P): CA 64.670 64.670 65.102 -0.432 RESID 45 (P): CB 33.310 33.310 32.156 1.154 RESID 46 (T): N 108.030 108.030 110.529 -2.499 RESID 46 (T): HA 4.510 4.510 4.346 0.164 RESID 46 (T): C 171.200 171.200 172.523 -1.323 RESID 46 (T): CA 60.220 60.220 61.645 -1.425 RESID 46 (T): CB 70.000 70.000 68.937 1.063 RESID 46 (T): H 7.180 7.180 7.798 -0.618 RESID 47 (D): N 118.480 118.480 120.121 -1.641 RESID 47 (D): HA 4.120 4.120 4.454 -0.334 RESID 47 (D): C 173.890 173.890 174.697 -0.807 RESID 47 (D): CA 55.230 55.230 55.105 0.124 RESID 47 (D): CB 39.680 39.680 39.677 0.003 RESID 47 (D): H 8.260 8.260 8.610 -0.350 RESID 48 (F): N 117.980 117.980 120.797 -2.817 RESID 48 (F): HA 3.990 3.990 4.889 -0.899 RESID 48 (F): C 176.880 176.880 176.862 0.018 RESID 48 (F): CA 59.790 59.790 55.619 4.171 RESID 48 (F): CB 39.890 39.890 39.528 0.362 RESID 48 (F): H 8.050 8.050 8.117 -0.067 RESID 49 (T): N 121.120 121.120 124.537 -3.417 RESID 49 (T): HA 4.110 4.110 3.997 0.113 RESID 49 (T): C 172.950 172.950 175.755 -2.805 RESID 49 (T): CA 59.590 59.590 63.734 -4.144 RESID 49 (T): CB 71.770 71.770 67.503 4.267 RESID 49 (T): H 8.620 8.620 8.525 0.095 RESID 50 (W): N 123.660 123.660 126.826 -3.166 RESID 50 (W): HA 3.700 3.700 4.596 -0.896 RESID 50 (W): C 179.180 179.180 178.620 0.560 RESID 50 (W): CA 60.440 60.440 58.299 2.141 RESID 50 (W): CB 28.890 28.890 28.578 0.312 RESID 50 (W): H 7.800 7.800 8.644 -0.844 RESID 51 (V): N 114.510 114.510 117.411 -2.901 RESID 51 (V): HA 3.940 3.940 3.736 0.204 RESID 51 (V): C 176.530 176.530 176.722 -0.192 RESID 51 (V): CA 65.080 65.080 64.975 0.104 RESID 51 (V): CB 31.600 31.600 31.986 -0.386 RESID 51 (V): H 7.870 7.870 7.609 0.261 RESID 52 (D): N 115.610 115.610 114.521 1.089 RESID 52 (D): HA 5.010 5.010 4.810 0.200 RESID 52 (D): C 176.580 176.580 176.520 0.060 RESID 52 (D): CA 55.800 55.800 54.878 0.922 RESID 52 (D): CB 42.060 42.060 41.943 0.117 RESID 52 (D): H 7.060 7.060 8.063 -1.003 RESID 53 (N): N 113.040 113.040 118.727 -5.687 RESID 53 (N): HA 5.310 5.310 4.939 0.371 RESID 53 (N): C 173.580 173.580 174.592 -1.012 RESID 53 (N): CA 53.600 53.600 53.924 -0.324 RESID 53 (N): CB 43.410 43.410 39.572 3.838 RESID 53 (N): H 7.810 7.810 8.385 -0.575 RESID 54 (G): N 106.530 106.530 106.457 0.073 RESID 54 (G): C 172.380 172.380 172.581 -0.201 RESID 54 (G): CA 45.590 45.590 43.938 1.652 RESID 54 (G): H 7.930 7.930 7.560 0.370 RESID 55 (I): N 123.850 123.850 121.556 2.294 RESID 55 (I): HA 3.790 3.790 3.993 -0.203 RESID 55 (I): C 175.660 175.660 174.280 1.380 RESID 55 (I): CA 60.120 60.120 60.167 -0.047 RESID 55 (I): CB 41.400 41.400 39.641 1.759 RESID 55 (I): H 8.220 8.220 7.515 0.705 RESID 56 (A): N 131.750 131.750 132.076 -0.326 RESID 56 (A): HA 4.300 4.300 4.592 -0.292 RESID 56 (A): C 178.060 178.060 177.916 0.144 RESID 56 (A): CA 53.450 53.450 50.931 2.519 RESID 56 (A): CB 16.860 16.860 17.739 -0.879 RESID 56 (A): H 9.150 9.150 8.566 0.584 RESID 57 (A): N 126.710 126.710 129.502 -2.792 RESID 57 (A): HA 3.630 3.630 3.752 -0.122 RESID 57 (A): C 179.270 179.270 179.732 -0.462 RESID 57 (A): CA 54.150 54.150 55.134 -0.984 RESID 57 (A): CB 18.810 18.810 18.196 0.614 RESID 57 (A): H 8.680 8.680 8.492 0.188 RESID 58 (D): N 113.610 113.610 117.701 -4.091 RESID 58 (D): HA 4.490 4.490 4.391 0.099 RESID 58 (D): C 177.150 177.150 177.895 -0.745 RESID 58 (D): CA 55.870 55.870 56.882 -1.012 RESID 58 (D): CB 41.080 41.080 40.854 0.226 RESID 58 (D): H 8.550 8.550 8.094 0.456 RESID 59 (D): N 117.640 117.640 116.615 1.025 RESID 59 (D): HA 5.100 5.100 4.575 0.525 RESID 59 (D): C 174.140 174.140 177.319 -3.179 RESID 59 (D): CA 55.140 55.140 56.002 -0.862 RESID 59 (D): CB 42.180 42.180 41.172 1.008 RESID 59 (D): H 8.020 8.020 8.721 -0.701 RESID 60 (V): N 111.100 111.100 115.369 -4.269 RESID 60 (V): HA 5.180 5.180 4.778 0.402 RESID 60 (V): C 174.650 174.650 175.157 -0.507 RESID 60 (V): CA 58.450 58.450 59.882 -1.432 RESID 60 (V): CB 32.910 32.910 34.429 -1.519 RESID 60 (V): H 7.560 7.560 7.614 -0.054 RESID 61 (I): N 121.460 121.460 116.951 4.509 RESID 61 (I): HA 4.380 4.380 4.584 -0.204 RESID 61 (I): C 175.710 175.710 175.142 0.568 RESID 61 (I): CA 60.090 60.090 59.631 0.459 RESID 61 (I): CB 41.480 41.480 39.833 1.647 RESID 61 (I): H 9.270 9.270 8.889 0.381 RESID 62 (E): N 128.490 128.490 126.947 1.543 RESID 62 (E): HA 4.640 4.640 4.421 0.219 RESID 62 (E): C 176.780 176.780 175.753 1.027 RESID 62 (E): CA 57.510 57.510 56.578 0.932 RESID 62 (E): CB 28.230 28.230 29.113 -0.883 RESID 62 (E): H 9.620 9.620 8.753 0.867 RESID 63 (V): N 119.970 119.970 117.831 2.139 RESID 63 (V): HA 5.400 5.400 5.320 0.080 RESID 63 (V): C 176.200 176.200 176.805 -0.605 RESID 63 (V): CA 58.650 58.650 59.248 -0.598 RESID 63 (V): CB 37.770 37.770 34.283 3.487 RESID 63 (V): H 8.070 8.070 8.245 -0.175 RESID 64 (T): N 110.100 110.100 112.416 -2.316 RESID 64 (T): HA 4.570 4.570 4.583 -0.013 RESID 64 (T): C 176.510 176.510 175.933 0.577 RESID 64 (T): CA 60.820 60.820 60.677 0.143 RESID 64 (T): CB 71.530 71.530 71.481 0.049 RESID 64 (T): H 8.710 8.710 8.328 0.382 RESID 65 (S): N 113.360 113.360 119.023 -5.663 RESID 65 (S): HA 2.740 2.740 3.561 -0.821 RESID 65 (S): C 174.300 174.300 175.219 -0.919 RESID 65 (S): CA 60.740 60.740 61.262 -0.522 RESID 65 (S): CB 62.190 62.190 62.404 -0.214 RESID 65 (S): H 8.870 8.870 8.864 0.006 RESID 66 (N): N 115.500 115.500 116.903 -1.403 RESID 66 (N): HA 4.720 4.720 4.610 0.110 RESID 66 (N): C 176.610 176.610 176.094 0.516 RESID 66 (N): CA 51.840 51.840 53.795 -1.955 RESID 66 (N): CB 38.830 38.830 39.090 -0.260 RESID 66 (N): H 7.370 7.370 7.503 -0.133 RESID 67 (G): N 108.580 108.580 108.676 -0.096 RESID 67 (G): C 173.180 173.180 173.973 -0.793 RESID 67 (G): CA 45.540 45.540 44.970 0.570 RESID 67 (G): H 8.210 8.210 8.314 -0.104 RESID 68 (T): N 117.050 117.050 117.562 -0.512 RESID 68 (T): HA 4.150 4.150 4.141 0.009 RESID 68 (T): C 174.050 174.050 174.100 -0.050 RESID 68 (T): CA 62.760 62.760 63.341 -0.581 RESID 68 (T): CB 69.380 69.380 69.040 0.340 RESID 68 (T): H 7.410 7.410 7.623 -0.213 RESID 69 (R): N 126.830 126.830 128.210 -1.380 RESID 69 (R): HA 4.560 4.560 4.209 0.351 RESID 69 (R): C 177.270 177.270 176.185 1.085 RESID 69 (R): CA 57.350 57.350 57.269 0.081 RESID 69 (R): CB 30.630 30.630 30.843 -0.213 RESID 69 (R): H 8.840 8.840 8.691 0.149 RESID 70 (T): N 116.650 116.650 118.605 -1.955 RESID 70 (T): HA 4.430 4.430 4.041 0.389 RESID 70 (T): C 175.990 175.990 174.009 1.981 RESID 70 (T): CA 61.010 61.010 63.529 -2.519 RESID 70 (T): CB 68.980 68.980 67.834 1.146 RESID 70 (T): H 7.630 7.630 8.369 -0.739 RESID 71 (S): N 109.900 109.900 121.193 -11.293 RESID 71 (S): HA 4.320 4.320 4.416 -0.096 RESID 71 (S): CA 60.500 60.500 60.464 0.036 RESID 71 (S): CB 63.200 63.200 64.067 -0.867 RESID 71 (S): H 8.330 8.330 8.308 0.022 RESID 72 (D): N 118.010 118.010 119.627 -1.617 RESID 72 (D): HA 4.470 4.470 4.813 -0.343 RESID 72 (D): C 175.750 175.750 176.228 -0.478 RESID 72 (D): CA 55.190 55.190 54.967 0.223 RESID 72 (D): CB 40.340 40.340 41.886 -1.546 RESID 72 (D): H 8.440 8.440 8.295 0.145 RESID 73 (Q): N 113.130 113.130 114.033 -0.903 RESID 73 (Q): HA 3.670 3.670 3.934 -0.264 RESID 73 (Q): C 174.180 174.180 174.056 0.124 RESID 73 (Q): CA 55.510 55.510 57.708 -2.198 RESID 73 (Q): CB 27.660 27.660 28.453 -0.793 RESID 73 (Q): H 7.670 7.670 8.077 -0.407 RESID 74 (V): N 121.780 121.780 119.469 2.311 RESID 74 (V): HA 4.020 4.020 4.203 -0.183 RESID 74 (V): C 174.740 174.740 175.598 -0.858 RESID 74 (V): CA 61.210 61.210 60.767 0.443 RESID 74 (V): CB 32.290 32.290 31.685 0.605 RESID 74 (V): H 7.790 7.790 7.896 -0.106 RESID 75 (L): N 125.800 125.800 129.972 -4.172 RESID 75 (L): HA 4.090 4.090 4.247 -0.157 RESID 75 (L): C 174.590 174.590 176.408 -1.818 RESID 75 (L): CA 55.410 55.410 55.885 -0.475 RESID 75 (L): CB 42.330 42.330 42.827 -0.497 RESID 75 (L): H 8.020 8.020 8.551 -0.531 RESID 76 (Q): N 117.490 117.490 120.659 -3.169 RESID 76 (Q): HA 4.380 4.380 4.315 0.065 RESID 76 (Q): C 175.050 175.050 173.860 1.190 RESID 76 (Q): CA 53.600 53.600 54.279 -0.679 RESID 76 (Q): CB 33.120 33.120 31.867 1.253 RESID 76 (Q): H 8.090 8.090 8.384 -0.294 RESID 77 (K): N 123.330 123.330 121.439 1.891 RESID 77 (K): HA 3.770 3.770 4.164 -0.394 RESID 77 (K): C 177.540 177.540 176.668 0.872 RESID 77 (K): CA 58.840 58.840 55.978 2.862 RESID 77 (K): CB 32.130 32.130 32.442 -0.312 RESID 77 (K): H 8.870 8.870 8.370 0.500 RESID 78 (G): N 116.160 116.160 110.518 5.642 RESID 78 (G): C 174.250 174.250 173.371 0.879 RESID 78 (G): CA 45.260 45.260 44.798 0.462 RESID 78 (G): H 9.060 9.060 8.593 0.467 RESID 79 (G): N 108.190 108.190 107.859 0.331 RESID 79 (G): C 171.140 171.140 171.809 -0.669 RESID 79 (G): CA 43.680 43.680 44.864 -1.184 RESID 79 (G): H 8.110 8.110 7.647 0.463 RESID 80 (Y): N 116.010 116.010 117.197 -1.187 RESID 80 (Y): HA 5.600 5.600 5.447 0.153 RESID 80 (Y): C 174.890 174.890 174.412 0.478 RESID 80 (Y): CA 56.970 56.970 56.506 0.464 RESID 80 (Y): CB 42.280 42.280 42.796 -0.516 RESID 80 (Y): H 8.470 8.470 8.167 0.303 RESID 81 (F): N 115.770 115.770 112.759 3.011 RESID 81 (F): HA 5.880 5.880 4.966 0.914 RESID 81 (F): C 173.010 173.010 172.779 0.231 RESID 81 (F): CA 56.340 56.340 56.297 0.043 RESID 81 (F): CB 42.130 42.130 40.981 1.149 RESID 81 (F): H 9.680 9.680 8.178 1.502 RESID 82 (V): N 110.500 110.500 119.249 -8.749 RESID 82 (V): HA 5.060 5.060 4.310 0.750 RESID 82 (V): C 176.210 176.210 174.654 1.556 RESID 82 (V): CA 58.540 58.540 60.361 -1.821 RESID 82 (V): CB 33.400 33.400 36.125 -2.725 RESID 82 (V): H 9.010 9.010 8.949 0.061 RESID 83 (I): N 125.530 125.530 127.209 -1.679 RESID 83 (I): HA 4.030 4.030 4.093 -0.063 RESID 83 (I): C 174.020 174.020 174.863 -0.843 RESID 83 (I): CA 61.270 61.270 59.867 1.403 RESID 83 (I): CB 38.220 38.220 36.884 1.336 RESID 83 (I): H 9.480 9.480 8.664 0.817 RESID 84 (N): N 121.670 121.670 127.301 -5.631 RESID 84 (N): HA 4.580 4.580 4.652 -0.072 RESID 84 (N): C 178.640 178.640 174.516 4.124 RESID 84 (N): CA 50.570 50.570 52.114 -1.544 RESID 84 (N): CB 39.030 39.030 39.729 -0.699 RESID 84 (N): H 7.860 7.860 8.323 -0.463 RESID 85 (P): HA 4.140 4.140 4.273 -0.133 RESID 85 (P): CA 64.960 64.960 64.672 0.288 RESID 85 (P): CB 32.810 32.810 31.968 0.842 RESID 86 (N): N 112.680 112.680 115.486 -2.806 RESID 86 (N): HA 4.490 4.490 4.466 0.024 RESID 86 (N): C 175.950 175.950 175.529 0.421 RESID 86 (N): CA 54.510 54.510 55.623 -1.113 RESID 86 (N): CB 37.520 37.520 38.722 -1.202 RESID 86 (N): H 7.970 7.970 7.910 0.060 RESID 87 (N): N 118.580 118.580 116.456 2.124 RESID 87 (N): HA 5.240 5.240 4.657 0.583 RESID 87 (N): C 174.410 174.410 173.979 0.431 RESID 87 (N): CA 52.740 52.740 53.744 -1.004 RESID 87 (N): CB 37.350 37.350 38.861 -1.511 RESID 87 (N): H 7.990 7.990 7.431 0.559 RESID 88 (V): N 119.000 119.000 118.768 0.232 RESID 88 (V): HA 3.930 3.930 3.913 0.017 RESID 88 (V): C 174.950 174.950 175.524 -0.574 RESID 88 (V): CA 61.720 61.720 63.034 -1.314 RESID 88 (V): CB 31.930 31.930 32.924 -0.994 RESID 88 (V): H 6.950 6.950 7.001 -0.051 RESID 89 (K): N 128.060 128.060 127.216 0.844 RESID 89 (K): HA 4.120 4.120 4.354 -0.234 RESID 89 (K): C 177.740 177.740 176.671 1.069 RESID 89 (K): CA 57.840 57.840 57.266 0.575 RESID 89 (K): CB 32.230 32.230 33.367 -1.137 RESID 89 (K): H 9.020 9.020 9.076 -0.056 RESID 90 (S): N 108.120 108.120 112.009 -3.889 RESID 90 (S): HA 4.380 4.380 4.446 -0.066 RESID 90 (S): C 171.840 171.840 172.266 -0.426 RESID 90 (S): CA 58.100 58.100 57.987 0.113 RESID 90 (S): CB 64.410 64.410 64.477 -0.067 RESID 90 (S): H 7.360 7.360 7.801 -0.441 RESID 91 (V): N 121.340 121.340 118.799 2.541 RESID 91 (V): HA 4.200 4.200 4.366 -0.166 RESID 91 (V): C 175.370 175.370 175.422 -0.052 RESID 91 (V): CA 62.370 62.370 60.732 1.638 RESID 91 (V): CB 34.580 34.580 32.492 2.088 RESID 91 (V): H 8.440 8.440 8.194 0.246 RESID 92 (G): N 114.060 114.060 114.082 -0.022 RESID 92 (G): C 172.440 172.440 173.946 -1.506 RESID 92 (G): CA 44.790 44.790 43.438 1.352 RESID 92 (G): H 8.460 8.460 8.086 0.374 RESID 93 (T): N 115.520 115.520 115.597 -0.077 RESID 93 (T): HA 4.400 4.400 4.411 -0.011 RESID 93 (T): C 180.580 180.580 174.020 6.560 RESID 93 (T): CA 61.190 61.190 61.724 -0.534 RESID 93 (T): CB 70.020 70.020 68.568 1.452 RESID 93 (T): H 8.240 8.240 8.084 0.156 RESID 94 (P): HA 4.890 4.890 4.909 -0.019 RESID 94 (P): C 176.340 176.340 176.023 0.317 RESID 94 (P): CA 62.680 62.680 62.677 0.003 RESID 94 (P): CB 32.460 32.460 33.150 -0.690 RESID 95 (M): N 121.390 121.390 119.984 1.406 RESID 95 (M): HA 4.850 4.850 4.833 0.017 RESID 95 (M): C 175.410 175.410 174.842 0.568 RESID 95 (M): CA 53.500 53.500 55.308 -1.808 RESID 95 (M): CB 35.850 35.850 37.215 -1.365 RESID 95 (M): H 9.590 9.590 9.193 0.398 RESID 96 (K): N 124.570 124.570 124.026 0.544 RESID 96 (K): HA 4.530 4.530 5.106 -0.576 RESID 96 (K): C 177.480 177.480 176.465 1.015 RESID 96 (K): CA 56.940 56.940 57.135 -0.195 RESID 96 (K): CB 32.360 32.360 32.971 -0.611 RESID 96 (K): H 8.690 8.690 8.551 0.139 RESID 97 (G): N 113.590 113.590 111.942 1.648 RESID 97 (G): C 173.930 173.930 174.174 -0.244 RESID 97 (G): CA 44.900 44.900 46.077 -1.177 RESID 97 (G): H 8.830 8.830 8.364 0.466 RESID 98 (S): N 122.450 122.450 120.188 2.262 RESID 98 (S): HA 4.250 4.250 3.656 0.594 RESID 98 (S): C 176.210 176.210 174.015 2.195 RESID 98 (S): CA 60.260 60.260 59.281 0.979 RESID 98 (S): CB 62.840 62.840 59.657 3.183 RESID 98 (S): H 8.700 8.700 7.756 0.944 RESID 99 (G): C 174.900 174.900 173.758 1.142 RESID 99 (G): CA 45.980 45.980 45.517 0.463 RESID 100 (G): N 107.440 107.440 107.443 -0.003 RESID 100 (G): C 173.860 173.860 174.858 -0.998 RESID 100 (G): CA 45.530 45.530 44.954 0.576 RESID 100 (G): H 8.450 8.450 8.380 0.070 RESID 101 (L): N 120.440 120.440 120.042 0.398 RESID 101 (L): HA 4.270 4.270 4.545 -0.275 RESID 101 (L): C 175.930 175.930 175.956 -0.026 RESID 101 (L): CA 53.900 53.900 55.061 -1.161 RESID 101 (L): CB 42.700 42.700 42.325 0.375 RESID 101 (L): H 7.210 7.210 8.105 -0.895 RESID 102 (S): N 115.610 115.610 113.783 1.827 RESID 102 (S): HA 4.860 4.860 5.061 -0.201 RESID 102 (S): C 172.650 172.650 172.757 -0.107 RESID 102 (S): CA 58.380 58.380 58.605 -0.225 RESID 102 (S): CB 63.830 63.830 63.770 0.060 RESID 102 (S): H 7.980 7.980 8.266 -0.286 RESID 103 (W): N 124.520 124.520 126.166 -1.646 RESID 103 (W): HA 5.240 5.240 5.416 -0.176 RESID 103 (W): C 174.480 174.480 175.878 -1.398 RESID 103 (W): CA 55.600 55.600 55.620 -0.020 RESID 103 (W): CB 32.700 32.700 31.234 1.466 RESID 103 (W): H 9.080 9.080 9.424 -0.344 RESID 104 (A): N 124.210 124.210 126.206 -1.996 RESID 104 (A): HA 4.930 4.930 5.171 -0.241 RESID 104 (A): C 175.360 175.360 175.623 -0.263 RESID 104 (A): CA 50.220 50.220 49.893 0.327 RESID 104 (A): CB 23.410 23.410 21.747 1.663 RESID 104 (A): H 9.540 9.540 9.646 -0.106 RESID 105 (Q): N 121.640 121.640 122.026 -0.386 RESID 105 (Q): HA 3.520 3.520 2.824 0.696 RESID 105 (Q): C 175.060 175.060 174.049 1.011 RESID 105 (Q): CA 55.990 55.990 54.371 1.619 RESID 105 (Q): CB 28.440 28.440 27.991 0.449 RESID 105 (Q): H 8.650 8.650 7.636 1.014 RESID 106 (V): N 134.440 134.440 126.106 8.334 RESID 106 (V): HA 4.170 4.170 4.240 -0.070 RESID 106 (V): C 173.430 173.430 174.882 -1.452 RESID 106 (V): CA 61.400 61.400 61.315 0.085 RESID 106 (V): CB 32.650 32.650 33.769 -1.119 RESID 106 (V): H 9.640 9.640 8.932 0.708 RESID 107 (N): N 124.880 124.880 125.855 -0.975 RESID 107 (N): HA 5.000 5.000 5.494 -0.494 RESID 107 (N): C 173.740 173.740 174.761 -1.021 RESID 107 (N): CA 52.670 52.670 53.390 -0.720 RESID 107 (N): CB 40.070 40.070 39.194 0.876 RESID 107 (N): H 8.370 8.370 8.892 -0.522 RESID 108 (F): N 125.800 125.800 123.681 2.119 RESID 108 (F): HA 5.640 5.640 5.032 0.608 RESID 108 (F): C 178.770 178.770 177.152 1.618 RESID 108 (F): CA 56.390 56.390 56.943 -0.553 RESID 108 (F): CB 42.970 42.970 40.681 2.289 RESID 108 (F): H 8.960 8.960 9.564 -0.604 RESID 109 (T): N 117.360 117.360 116.236 1.124 RESID 109 (T): HA 3.790 3.790 4.014 -0.224 RESID 109 (T): C 175.700 175.700 175.896 -0.196 RESID 109 (T): CA 67.820 67.820 66.588 1.232 RESID 109 (T): CB 68.940 68.940 69.062 -0.122 RESID 109 (T): H 9.240 9.240 8.930 0.310 RESID 110 (T): N 118.050 118.050 114.506 3.544 RESID 110 (T): HA 4.340 4.340 4.347 -0.007 RESID 110 (T): C 177.840 177.840 175.683 2.157 RESID 110 (T): CA 65.770 65.770 64.000 1.770 RESID 110 (T): CB 67.450 67.450 68.931 -1.481 RESID 110 (T): H 9.380 9.380 8.154 1.226 RESID 111 (G): N 108.830 108.830 107.209 1.621 RESID 111 (G): C 173.940 173.940 175.146 -1.206 RESID 111 (G): CA 45.890 45.890 45.012 0.878 RESID 111 (G): H 9.040 9.040 7.859 1.181 RESID 112 (G): N 108.120 108.120 110.216 -2.096 RESID 112 (G): C 174.320 174.320 173.871 0.449 RESID 112 (G): CA 45.390 45.390 45.865 -0.475 RESID 112 (G): H 7.640 7.640 7.909 -0.269 RESID 113 (N): N 121.330 121.330 123.388 -2.058 RESID 113 (N): HA 5.290 5.290 4.992 0.298 RESID 113 (N): C 175.370 175.370 174.778 0.592 RESID 113 (N): CA 53.400 53.400 52.936 0.464 RESID 113 (N): CB 39.290 39.290 39.627 -0.337 RESID 113 (N): H 8.430 8.430 8.222 0.208 RESID 114 (V): N 126.640 126.640 120.979 5.661 RESID 114 (V): HA 4.350 4.350 4.503 -0.152 RESID 114 (V): C 175.300 175.300 174.502 0.798 RESID 114 (V): CA 61.610 61.610 61.300 0.310 RESID 114 (V): CB 37.570 37.570 33.658 3.912 RESID 114 (V): H 9.310 9.310 8.893 0.417 RESID 115 (W): N 127.620 127.620 128.782 -1.162 RESID 115 (W): HA 5.280 5.280 5.785 -0.505 RESID 115 (W): C 176.020 176.020 175.613 0.407 RESID 115 (W): CA 57.270 57.270 57.030 0.240 RESID 115 (W): CB 30.370 30.370 31.434 -1.064 RESID 115 (W): H 8.960 8.960 8.854 0.106 RESID 116 (L): N 120.190 120.190 119.079 1.111 RESID 116 (L): HA 5.420 5.420 5.249 0.171 RESID 116 (L): C 176.020 176.020 175.176 0.844 RESID 116 (L): CA 53.430 53.430 54.221 -0.791 RESID 116 (L): CB 47.790 47.790 47.740 0.050 RESID 116 (L): H 8.990 8.990 8.920 0.070 RESID 117 (N): N 122.690 122.690 122.804 -0.114 RESID 117 (N): HA 4.780 4.780 4.000 0.780 RESID 117 (N): C 172.110 172.110 174.956 -2.846 RESID 117 (N): CA 52.030 52.030 53.448 -1.418 RESID 117 (N): CB 37.670 37.670 37.254 0.416 RESID 117 (N): H 9.480 9.480 8.381 1.099 RESID 118 (T): N 118.760 118.760 119.288 -0.528 RESID 118 (T): HA 4.620 4.620 4.320 0.300 RESID 118 (T): C 171.210 171.210 175.912 -4.702 RESID 118 (T): CA 60.300 60.300 62.967 -2.667 RESID 118 (T): CB 68.990 68.990 69.082 -0.092 RESID 118 (T): H 7.690 7.690 8.294 -0.604 RESID 119 (T): N 107.870 107.870 117.000 -9.130 RESID 119 (T): HA 4.520 4.520 4.246 0.274 RESID 119 (T): C 175.300 175.300 173.284 2.016 RESID 119 (T): CA 61.620 61.620 63.239 -1.619 RESID 119 (T): CB 70.030 70.030 68.832 1.198 RESID 119 (T): H 7.170 7.170 7.825 -0.655 RESID 120 (S): N 113.350 113.350 113.666 -0.316 RESID 120 (S): HA 4.500 4.500 4.536 -0.036 RESID 120 (S): C 173.070 173.070 172.968 0.102 RESID 120 (S): CA 57.940 57.940 57.972 -0.032 RESID 120 (S): CB 64.760 64.760 65.204 -0.444 RESID 120 (S): H 7.780 7.780 7.216 0.564 RESID 121 (K): N 122.310 122.310 123.832 -1.522 RESID 121 (K): HA 3.810 3.810 4.113 -0.303 RESID 121 (K): C 176.940 176.940 176.989 -0.049 RESID 121 (K): CA 60.990 60.990 59.087 1.903 RESID 121 (K): CB 32.330 32.330 32.691 -0.361 RESID 121 (K): H 9.270 9.270 8.585 0.685 RESID 122 (D): N 117.930 117.930 117.052 0.878 RESID 122 (D): HA 4.650 4.650 4.454 0.196 RESID 122 (D): C 179.240 179.240 177.790 1.450 RESID 122 (D): CA 57.300 57.300 56.276 1.024 RESID 122 (D): CB 40.440 40.440 39.723 0.717 RESID 122 (D): H 8.490 8.490 8.722 -0.232 RESID 123 (N): N 121.460 121.460 118.472 2.988 RESID 123 (N): HA 4.500 4.500 4.380 0.120 RESID 123 (N): C 175.710 175.710 176.775 -1.065 RESID 123 (N): CA 57.810 57.810 56.206 1.604 RESID 123 (N): CB 40.880 40.880 38.554 2.326 RESID 123 (N): H 8.300 8.300 7.522 0.778 RESID 124 (L): N 122.160 122.160 119.471 2.689 RESID 124 (L): HA 3.990 3.990 4.498 -0.508 RESID 124 (L): C 178.060 178.060 179.578 -1.518 RESID 124 (L): CA 58.290 58.290 57.068 1.222 RESID 124 (L): CB 42.380 42.380 40.564 1.816 RESID 124 (L): H 8.080 8.080 7.517 0.563 RESID 125 (L): N 113.300 113.300 116.626 -3.326 RESID 125 (L): HA 4.000 4.000 4.049 -0.049 RESID 125 (L): C 178.380 178.380 179.502 -1.122 RESID 125 (L): CA 57.410 57.410 58.564 -1.154 RESID 125 (L): CB 42.150 42.150 41.951 0.199 RESID 125 (L): H 8.280 8.280 7.614 0.666 RESID 126 (Y): N 112.130 112.130 115.458 -3.328 RESID 126 (Y): HA 4.880 4.880 4.671 0.209 RESID 126 (Y): C 176.940 176.940 176.583 0.357 RESID 126 (Y): CA 57.910 57.910 59.051 -1.141 RESID 126 (Y): CB 40.420 40.420 40.962 -0.541 RESID 126 (Y): H 7.800 7.800 8.444 -0.644 RESID 127 (G): N 110.040 110.040 106.881 3.159 RESID 127 (G): C 173.230 173.230 173.933 -0.703 RESID 127 (G): CA 46.110 46.110 44.496 1.614 RESID 127 (G): H 8.230 8.230 8.264 -0.034 N HA C CA CB H RESID 3 (G): -2.821 ----- -1.353 -0.333 ----- -0.458 RESID 4 (S): 1.740 0.005 0.063 -0.361 -0.609 0.256 RESID 5 (H): 1.544 -0.149 0.700 -0.835 -0.161 0.526 RESID 6 (H): -2.339 -0.008 -0.835 -0.173 0.904 0.115 RESID 7 (H): 7.128 -0.683 ----- 3.784 7.716 0.328 RESID 8 (H): 10.643 -0.050 ----- -0.753 11.223 -0.550 RESID 9 (H): ----- ----- ----- 2.613 -1.393 0.395 RESID 10 (H): 4.185 -0.792 ----- ----- -4.029 -0.283 RESID 11 (G): 2.394 ----- ----- -1.746 ----- -0.168 RESID 12 (S): -8.449 -0.037 -1.348 -0.371 0.203 -1.142 RESID 13 (E): 0.208 -0.248 1.895 0.271 0.830 0.262 RESID 14 (P): ----- -0.074 -0.174 0.249 0.236 ----- RESID 15 (T): -2.523 -0.062 -0.001 0.451 0.783 0.109 RESID 16 (T): 3.310 -0.011 -0.595 -0.335 1.145 -0.037 RESID 17 (P): ----- -0.007 ----- 0.716 -0.392 ----- RESID 18 (T): 0.515 -0.048 -0.108 -0.842 0.351 0.120 RESID 19 (T): -2.303 -0.654 -0.017 1.756 1.512 -0.044 RESID 20 (N): -0.562 0.132 0.497 0.212 -0.569 0.560 RESID 21 (L): -1.580 0.264 -0.845 0.831 1.793 -0.453 RESID 22 (K): 0.566 -0.078 -2.201 -0.015 -0.644 2.052 RESID 23 (I): 6.220 -0.152 -0.715 -1.021 0.123 -0.522 RESID 24 (Y): 2.692 0.010 -0.763 -0.088 0.454 0.434 RESID 25 (K): -0.330 -0.364 1.010 0.789 1.167 0.170 RESID 26 (V): -3.254 -0.097 -0.908 -1.102 0.230 0.160 RESID 27 (D): 3.622 0.043 0.870 1.429 0.124 -0.515 RESID 28 (D): -5.531 -0.085 -0.922 -0.594 0.747 -0.272 RESID 29 (L): 3.896 0.403 0.855 0.956 0.604 0.911 RESID 30 (Q): 2.201 -0.169 -1.439 0.487 0.134 0.566 RESID 31 (K): 2.761 -0.001 -0.555 -0.860 -0.509 -0.340 RESID 32 (I): 3.553 0.008 0.634 -1.645 -1.043 -0.074 RESID 33 (N): 0.080 -0.179 -0.295 0.156 0.388 -0.167 RESID 34 (G): 1.822 ----- 0.126 -0.140 ----- -0.133 RESID 35 (I): 2.751 0.096 0.210 -0.116 0.799 0.151 RESID 36 (W): -0.068 -0.053 0.353 0.185 -0.198 0.441 RESID 37 (Q): 0.717 -0.290 -0.706 1.492 1.585 0.164 RESID 38 (V): -4.415 0.476 0.977 0.532 1.091 1.051 RESID 39 (R): 5.875 -0.170 -0.107 -1.725 -2.146 -0.029 RESID 40 (N): 4.521 0.030 -1.985 1.759 1.843 -0.365 RESID 41 (N): 7.021 -0.047 0.577 -1.355 -0.707 0.499 RESID 42 (I): 4.026 0.191 1.837 -1.322 -1.656 -0.399 RESID 43 (L): 3.317 -0.070 1.256 1.786 2.072 1.404 RESID 44 (V): -1.165 0.295 -0.773 -0.725 -0.859 -0.519 RESID 45 (P): ----- 0.515 0.116 -0.432 1.154 ----- RESID 46 (T): -2.499 0.164 -1.323 -1.425 1.063 -0.618 RESID 47 (D): -1.641 -0.334 -0.807 0.124 0.003 -0.350 RESID 48 (F): -2.817 -0.899 0.018 4.171 0.362 -0.067 RESID 49 (T): -3.417 0.113 -2.805 -4.144 4.267 0.095 RESID 50 (W): -3.166 -0.896 0.560 2.141 0.312 -0.844 RESID 51 (V): -2.901 0.204 -0.192 0.104 -0.386 0.261 RESID 52 (D): 1.089 0.200 0.060 0.922 0.117 -1.003 RESID 53 (N): -5.687 0.371 -1.012 -0.324 3.838 -0.575 RESID 54 (G): 0.073 ----- -0.201 1.652 ----- 0.370 RESID 55 (I): 2.294 -0.203 1.380 -0.047 1.759 0.705 RESID 56 (A): -0.326 -0.292 0.144 2.519 -0.879 0.584 RESID 57 (A): -2.792 -0.122 -0.462 -0.984 0.614 0.188 RESID 58 (D): -4.091 0.099 -0.745 -1.012 0.226 0.456 RESID 59 (D): 1.025 0.525 -3.179 -0.862 1.008 -0.701 RESID 60 (V): -4.269 0.402 -0.507 -1.432 -1.519 -0.054 RESID 61 (I): 4.509 -0.204 0.568 0.459 1.647 0.381 RESID 62 (E): 1.543 0.219 1.027 0.932 -0.883 0.867 RESID 63 (V): 2.139 0.080 -0.605 -0.598 3.487 -0.175 RESID 64 (T): -2.316 -0.013 0.577 0.143 0.049 0.382 RESID 65 (S): -5.663 -0.821 -0.919 -0.522 -0.214 0.006 RESID 66 (N): -1.403 0.110 0.516 -1.955 -0.260 -0.133 RESID 67 (G): -0.096 ----- -0.793 0.570 ----- -0.104 RESID 68 (T): -0.512 0.009 -0.050 -0.581 0.340 -0.213 RESID 69 (R): -1.380 0.351 1.085 0.081 -0.213 0.149 RESID 70 (T): -1.955 0.389 1.981 -2.519 1.146 -0.739 RESID 71 (S): -11.293 -0.096 ----- 0.036 -0.867 0.022 RESID 72 (D): -1.617 -0.343 -0.478 0.223 -1.546 0.145 RESID 73 (Q): -0.903 -0.264 0.124 -2.198 -0.793 -0.407 RESID 74 (V): 2.311 -0.183 -0.858 0.443 0.605 -0.106 RESID 75 (L): -4.172 -0.157 -1.818 -0.475 -0.497 -0.531 RESID 76 (Q): -3.169 0.065 1.190 -0.679 1.253 -0.294 RESID 77 (K): 1.891 -0.394 0.872 2.862 -0.312 0.500 RESID 78 (G): 5.642 ----- 0.879 0.462 ----- 0.467 RESID 79 (G): 0.331 ----- -0.669 -1.184 ----- 0.463 RESID 80 (Y): -1.187 0.153 0.478 0.464 -0.516 0.303 RESID 81 (F): 3.011 0.914 0.231 0.043 1.149 1.502 RESID 82 (V): -8.749 0.750 1.556 -1.821 -2.725 0.061 RESID 83 (I): -1.679 -0.063 -0.843 1.403 1.336 0.817 RESID 84 (N): -5.631 -0.072 4.124 -1.544 -0.699 -0.463 RESID 85 (P): ----- -0.133 ----- 0.288 0.842 ----- RESID 86 (N): -2.806 0.024 0.421 -1.113 -1.202 0.060 RESID 87 (N): 2.124 0.583 0.431 -1.004 -1.511 0.559 RESID 88 (V): 0.232 0.017 -0.574 -1.314 -0.994 -0.051 RESID 89 (K): 0.844 -0.234 1.069 0.575 -1.137 -0.056 RESID 90 (S): -3.889 -0.066 -0.426 0.113 -0.067 -0.441 RESID 91 (V): 2.541 -0.166 -0.052 1.638 2.088 0.246 RESID 92 (G): -0.022 ----- -1.506 1.352 ----- 0.374 RESID 93 (T): -0.077 -0.011 6.560 -0.534 1.452 0.156 RESID 94 (P): ----- -0.019 0.317 0.003 -0.690 ----- RESID 95 (M): 1.406 0.017 0.568 -1.808 -1.365 0.398 RESID 96 (K): 0.544 -0.576 1.015 -0.195 -0.611 0.139 RESID 97 (G): 1.648 ----- -0.244 -1.177 ----- 0.466 RESID 98 (S): 2.262 0.594 2.195 0.979 3.183 0.944 RESID 99 (G): ----- ----- 1.142 0.463 ----- ----- RESID 100 (G): -0.003 ----- -0.998 0.576 ----- 0.070 RESID 101 (L): 0.398 -0.275 -0.026 -1.161 0.375 -0.895 RESID 102 (S): 1.827 -0.201 -0.107 -0.225 0.060 -0.286 RESID 103 (W): -1.646 -0.176 -1.398 -0.020 1.466 -0.344 RESID 104 (A): -1.996 -0.241 -0.263 0.327 1.663 -0.106 RESID 105 (Q): -0.386 0.696 1.011 1.619 0.449 1.014 RESID 106 (V): 8.334 -0.070 -1.452 0.085 -1.119 0.708 RESID 107 (N): -0.975 -0.494 -1.021 -0.720 0.876 -0.522 RESID 108 (F): 2.119 0.608 1.618 -0.553 2.289 -0.604 RESID 109 (T): 1.124 -0.224 -0.196 1.232 -0.122 0.310 RESID 110 (T): 3.544 -0.007 2.157 1.770 -1.481 1.226 RESID 111 (G): 1.621 ----- -1.206 0.878 ----- 1.181 RESID 112 (G): -2.096 ----- 0.449 -0.475 ----- -0.269 RESID 113 (N): -2.058 0.298 0.592 0.464 -0.337 0.208 RESID 114 (V): 5.661 -0.152 0.798 0.310 3.912 0.417 RESID 115 (W): -1.162 -0.505 0.407 0.240 -1.064 0.106 RESID 116 (L): 1.111 0.171 0.844 -0.791 0.050 0.070 RESID 117 (N): -0.114 0.780 -2.846 -1.418 0.416 1.099 RESID 118 (T): -0.528 0.300 -4.702 -2.667 -0.092 -0.604 RESID 119 (T): -9.130 0.274 2.016 -1.619 1.198 -0.655 RESID 120 (S): -0.316 -0.036 0.102 -0.032 -0.444 0.564 RESID 121 (K): -1.522 -0.303 -0.049 1.903 -0.361 0.685 RESID 122 (D): 0.878 0.196 1.450 1.024 0.717 -0.232 RESID 123 (N): 2.988 0.120 -1.065 1.604 2.326 0.778 RESID 124 (L): 2.689 -0.508 -1.518 1.222 1.816 0.563 RESID 125 (L): -3.326 -0.049 -1.122 -1.154 0.199 0.666 RESID 126 (Y): -3.328 0.209 0.357 -1.141 -0.541 -0.644 RESID 127 (G): 3.159 ----- -0.703 1.614 ----- -0.034 DATA CS_STAT_INFO N RMS: 3.513 ppm Count: 118 Average Difference: -0.035 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 135 Average Difference: -0.014 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 118 Average Difference: 0.022 +/- 1.346 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 125 Average Difference: -0.005 +/- 1.278 ppm DATA CS_STAT_INFO CB RMS: 1.861 ppm Count: 112 Average Difference: -0.449 +/- 1.814 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 119 Average Difference: -0.108 +/- 0.552 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.222 0.348 RESID 2 (R): C 175.840 175.840 175.119 0.721 RESID 2 (R): CA 56.490 56.490 56.314 0.176 RESID 2 (R): CB 31.020 31.020 29.511 1.509 RESID 3 (G): N 110.530 110.530 110.982 -0.452 RESID 3 (G): C 174.000 174.000 172.936 1.064 RESID 3 (G): CA 45.310 45.310 44.809 0.501 RESID 3 (G): H 8.400 8.400 8.423 -0.023 RESID 4 (S): N 115.580 115.580 117.292 -1.712 RESID 4 (S): HA 4.470 4.470 4.657 -0.187 RESID 4 (S): C 174.190 174.190 174.409 -0.219 RESID 4 (S): CA 58.360 58.360 57.529 0.831 RESID 4 (S): CB 63.590 63.590 65.138 -1.548 RESID 4 (S): H 8.240 8.240 8.281 -0.041 RESID 5 (H): N 123.780 123.780 118.599 5.181 RESID 5 (H): HA 4.540 4.540 4.240 0.300 RESID 5 (H): C 174.710 174.710 174.684 0.026 RESID 5 (H): CA 54.660 54.660 58.151 -3.491 RESID 5 (H): CB 29.550 29.550 29.515 0.035 RESID 5 (H): H 8.450 8.450 8.651 -0.201 RESID 6 (H): N 119.890 119.890 119.466 0.424 RESID 6 (H): HA 4.570 4.570 4.949 -0.379 RESID 6 (H): C 172.650 172.650 174.267 -1.617 RESID 6 (H): CA 55.410 55.410 55.697 -0.287 RESID 6 (H): CB 30.950 30.950 31.198 -0.247 RESID 6 (H): H 8.130 8.130 8.313 -0.183 RESID 7 (H): N 128.890 128.890 119.214 9.676 RESID 7 (H): HA 4.040 4.040 4.836 -0.796 RESID 7 (H): CA 59.230 59.230 55.330 3.900 RESID 7 (H): CB 38.450 38.450 30.721 7.729 RESID 7 (H): H 8.570 8.570 8.135 0.435 RESID 8 (H): N 130.460 130.460 123.080 7.380 RESID 8 (H): HA 4.420 4.420 4.728 -0.308 RESID 8 (H): CA 54.120 54.120 56.159 -2.039 RESID 8 (H): CB 43.240 43.240 31.061 12.179 RESID 8 (H): H 7.940 7.940 8.442 -0.502 RESID 9 (H): CA 58.060 58.060 56.866 1.194 RESID 9 (H): CB 29.560 29.560 30.892 -1.331 RESID 9 (H): H 8.830 8.830 8.864 -0.034 RESID 10 (H): N 123.950 123.950 119.647 4.303 RESID 10 (H): HA 3.800 3.800 4.707 -0.907 RESID 10 (H): CB 26.500 26.500 30.334 -3.833 RESID 10 (H): H 8.480 8.480 8.416 0.064 RESID 11 (G): N 109.900 109.900 108.467 1.433 RESID 11 (G): CA 43.190 43.190 45.075 -1.885 RESID 11 (G): H 8.330 8.330 8.205 0.125 RESID 12 (S): N 107.110 107.110 113.945 -6.835 RESID 12 (S): HA 4.450 4.450 4.403 0.047 RESID 12 (S): C 173.400 173.400 174.417 -1.017 RESID 12 (S): CA 58.420 58.420 58.534 -0.114 RESID 12 (S): CB 64.010 64.010 64.232 -0.222 RESID 12 (S): H 7.370 7.370 8.140 -0.770 RESID 13 (E): N 121.580 121.580 123.263 -1.683 RESID 13 (E): HA 4.390 4.390 4.693 -0.303 RESID 13 (E): C 176.310 176.310 174.916 1.394 RESID 13 (E): CA 54.240 54.240 53.306 0.934 RESID 13 (E): CB 30.670 30.670 30.474 0.196 RESID 13 (E): H 8.170 8.170 8.028 0.142 RESID 14 (P): HA 4.450 4.450 4.481 -0.031 RESID 14 (P): C 177.020 177.020 176.748 0.272 RESID 14 (P): CA 63.150 63.150 62.234 0.916 RESID 14 (P): CB 32.210 32.210 32.499 -0.289 RESID 15 (T): N 114.110 114.110 113.098 1.012 RESID 15 (T): HA 4.350 4.350 4.414 -0.064 RESID 15 (T): C 174.550 174.550 174.121 0.429 RESID 15 (T): CA 62.280 62.280 62.027 0.253 RESID 15 (T): CB 70.200 70.200 67.969 2.231 RESID 15 (T): H 8.230 8.230 8.135 0.095 RESID 16 (T): N 119.460 119.460 121.053 -1.593 RESID 16 (T): HA 4.590 4.590 4.725 -0.135 RESID 16 (T): C 172.650 172.650 173.006 -0.356 RESID 16 (T): CA 60.210 60.210 59.349 0.861 RESID 16 (T): CB 69.980 69.980 69.412 0.568 RESID 16 (T): H 8.150 8.150 8.273 -0.123 RESID 17 (P): HA 4.540 4.540 4.535 0.005 RESID 17 (P): CA 63.100 63.100 62.501 0.599 RESID 17 (P): CB 32.440 32.440 32.662 -0.222 RESID 18 (T): N 112.340 112.340 113.463 -1.123 RESID 18 (T): HA 4.350 4.350 4.384 -0.034 RESID 18 (T): C 174.900 174.900 174.561 0.339 RESID 18 (T): CA 62.010 62.010 61.994 0.016 RESID 18 (T): CB 69.670 69.670 68.988 0.682 RESID 18 (T): H 8.420 8.420 8.418 0.002 RESID 19 (T): N 115.300 115.300 114.279 1.021 RESID 19 (T): HA 4.090 4.090 4.392 -0.302 RESID 19 (T): C 173.910 173.910 174.495 -0.585 RESID 19 (T): CA 63.020 63.020 61.758 1.262 RESID 19 (T): CB 69.880 69.880 69.881 -0.001 RESID 19 (T): H 7.690 7.690 7.531 0.159 RESID 20 (N): N 120.260 120.260 124.339 -4.079 RESID 20 (N): HA 4.720 4.720 4.817 -0.097 RESID 20 (N): C 175.030 175.030 174.632 0.398 RESID 20 (N): CA 53.510 53.510 52.481 1.029 RESID 20 (N): CB 38.600 38.600 39.930 -1.330 RESID 20 (N): H 8.570 8.570 8.717 -0.147 RESID 21 (L): N 122.510 122.510 124.832 -2.322 RESID 21 (L): HA 4.360 4.360 4.284 0.076 RESID 21 (L): C 176.750 176.750 177.070 -0.320 RESID 21 (L): CA 55.600 55.600 54.773 0.827 RESID 21 (L): CB 42.160 42.160 40.232 1.928 RESID 21 (L): H 7.910 7.910 8.531 -0.621 RESID 22 (K): N 123.610 123.610 121.972 1.638 RESID 22 (K): HA 3.810 3.810 3.873 -0.063 RESID 22 (K): C 173.740 173.740 176.198 -2.458 RESID 22 (K): CA 56.600 56.600 56.289 0.311 RESID 22 (K): CB 32.610 32.610 33.203 -0.593 RESID 22 (K): H 8.790 8.790 6.886 1.904 RESID 23 (I): N 124.910 124.910 118.759 6.151 RESID 23 (I): HA 3.960 3.960 4.135 -0.175 RESID 23 (I): C 175.290 175.290 176.057 -0.767 RESID 23 (I): CA 61.340 61.340 62.409 -1.069 RESID 23 (I): CB 39.240 39.240 39.147 0.093 RESID 23 (I): H 7.660 7.660 8.181 -0.521 RESID 24 (Y): N 129.350 129.350 125.987 3.363 RESID 24 (Y): HA 4.410 4.410 4.443 -0.033 RESID 24 (Y): C 173.860 173.860 174.816 -0.956 RESID 24 (Y): CA 56.880 56.880 56.498 0.382 RESID 24 (Y): CB 41.530 41.530 41.103 0.427 RESID 24 (Y): H 9.160 9.160 8.688 0.472 RESID 25 (K): N 120.450 120.450 121.331 -0.881 RESID 25 (K): HA 4.530 4.530 4.929 -0.399 RESID 25 (K): C 177.150 177.150 176.223 0.927 RESID 25 (K): CA 55.590 55.590 54.566 1.024 RESID 25 (K): CB 34.410 34.410 33.231 1.179 RESID 25 (K): H 8.750 8.750 8.507 0.243 RESID 26 (V): N 123.580 123.580 126.596 -3.016 RESID 26 (V): HA 4.070 4.070 4.170 -0.100 RESID 26 (V): C 175.100 175.100 176.172 -1.072 RESID 26 (V): CA 61.560 61.560 62.954 -1.394 RESID 26 (V): CB 30.310 30.310 30.102 0.208 RESID 26 (V): H 8.820 8.820 8.686 0.134 RESID 27 (D): N 130.620 130.620 126.077 4.543 RESID 27 (D): HA 4.620 4.620 4.590 0.030 RESID 27 (D): C 177.130 177.130 175.966 1.164 RESID 27 (D): CA 58.320 58.320 56.704 1.616 RESID 27 (D): CB 41.760 41.760 41.969 -0.209 RESID 27 (D): H 8.460 8.460 8.994 -0.534 RESID 28 (D): N 112.900 112.900 118.488 -5.588 RESID 28 (D): HA 4.690 4.690 4.767 -0.077 RESID 28 (D): C 173.040 173.040 174.029 -0.989 RESID 28 (D): CA 53.900 53.900 54.441 -0.541 RESID 28 (D): CB 43.550 43.550 42.742 0.808 RESID 28 (D): H 8.070 8.070 8.297 -0.227 RESID 29 (L): N 127.160 127.160 122.522 4.638 RESID 29 (L): HA 5.600 5.600 5.148 0.452 RESID 29 (L): C 174.780 174.780 174.065 0.715 RESID 29 (L): CA 54.520 54.520 53.373 1.147 RESID 29 (L): CB 46.290 46.290 45.652 0.638 RESID 29 (L): H 8.950 8.950 8.040 0.910 RESID 30 (Q): N 124.510 124.510 121.410 3.100 RESID 30 (Q): HA 4.520 4.520 4.689 -0.169 RESID 30 (Q): C 172.450 172.450 173.965 -1.515 RESID 30 (Q): CA 54.070 54.070 53.511 0.559 RESID 30 (Q): CB 32.960 32.960 32.861 0.099 RESID 30 (Q): H 8.730 8.730 8.250 0.480 RESID 31 (K): N 125.880 125.880 123.030 2.850 RESID 31 (K): HA 3.810 3.810 3.779 0.031 RESID 31 (K): C 174.780 174.780 175.334 -0.554 RESID 31 (K): CA 54.820 54.820 55.684 -0.864 RESID 31 (K): CB 30.400 30.400 30.868 -0.468 RESID 31 (K): H 8.230 8.230 8.544 -0.314 RESID 32 (I): N 129.880 129.880 125.279 4.601 RESID 32 (I): HA 3.960 3.960 3.955 0.005 RESID 32 (I): C 176.000 176.000 175.433 0.567 RESID 32 (I): CA 58.680 58.680 60.225 -1.545 RESID 32 (I): CB 38.260 38.260 39.530 -1.270 RESID 32 (I): H 8.320 8.320 8.283 0.037 RESID 33 (N): N 125.870 125.870 125.549 0.321 RESID 33 (N): HA 4.250 4.250 4.376 -0.126 RESID 33 (N): C 175.150 175.150 175.437 -0.287 RESID 33 (N): CA 53.940 53.940 54.003 -0.063 RESID 33 (N): CB 37.290 37.290 37.573 -0.283 RESID 33 (N): H 9.200 9.200 9.380 -0.180 RESID 34 (G): N 101.690 101.690 101.345 0.345 RESID 34 (G): C 173.190 173.190 173.033 0.157 RESID 34 (G): CA 45.130 45.130 45.330 -0.200 RESID 34 (G): H 8.270 8.270 8.380 -0.110 RESID 35 (I): N 119.020 119.020 116.535 2.485 RESID 35 (I): HA 4.360 4.360 4.371 -0.011 RESID 35 (I): C 175.310 175.310 174.923 0.387 RESID 35 (I): CA 58.830 58.830 58.762 0.068 RESID 35 (I): CB 41.420 41.420 40.690 0.730 RESID 35 (I): H 7.400 7.400 7.336 0.064 RESID 36 (W): N 126.170 126.170 126.588 -0.418 RESID 36 (W): HA 4.520 4.520 4.568 -0.048 RESID 36 (W): C 176.300 176.300 175.922 0.378 RESID 36 (W): CA 58.320 58.320 58.187 0.133 RESID 36 (W): CB 29.520 29.520 29.639 -0.119 RESID 36 (W): H 8.880 8.880 8.470 0.410 RESID 37 (Q): N 123.140 123.140 122.759 0.381 RESID 37 (Q): HA 5.280 5.280 5.532 -0.252 RESID 37 (Q): C 173.780 173.780 174.591 -0.811 RESID 37 (Q): CA 55.150 55.150 53.896 1.254 RESID 37 (Q): CB 34.730 34.730 33.026 1.704 RESID 37 (Q): H 9.370 9.370 9.175 0.195 RESID 38 (V): N 118.650 118.650 124.255 -5.605 RESID 38 (V): HA 4.830 4.830 4.339 0.491 RESID 38 (V): C 175.820 175.820 174.836 0.984 RESID 38 (V): CA 60.830 60.830 60.338 0.492 RESID 38 (V): CB 35.390 35.390 34.223 1.167 RESID 38 (V): H 10.060 10.060 9.074 0.986 RESID 39 (R): N 127.970 127.970 122.329 5.641 RESID 39 (R): HA 4.510 4.510 4.687 -0.177 RESID 39 (R): C 173.890 173.890 174.010 -0.120 RESID 39 (R): CA 53.810 53.810 55.557 -1.747 RESID 39 (R): CB 32.780 32.780 34.941 -2.161 RESID 39 (R): H 8.590 8.590 8.539 0.051 RESID 40 (N): N 124.980 124.980 120.030 4.950 RESID 40 (N): HA 5.480 5.480 5.277 0.203 RESID 40 (N): C 173.600 173.600 175.399 -1.799 RESID 40 (N): CA 53.130 53.130 51.481 1.649 RESID 40 (N): CB 42.890 42.890 41.252 1.638 RESID 40 (N): H 8.050 8.050 8.416 -0.366 RESID 41 (N): N 125.110 125.110 117.936 7.174 RESID 41 (N): HA 4.570 4.570 4.644 -0.074 RESID 41 (N): C 176.620 176.620 175.960 0.660 RESID 41 (N): CA 54.320 54.320 55.661 -1.341 RESID 41 (N): CB 37.660 37.660 38.405 -0.745 RESID 41 (N): H 9.970 9.970 9.560 0.410 RESID 42 (I): N 122.320 122.320 118.223 4.097 RESID 42 (I): HA 4.090 4.090 3.908 0.182 RESID 42 (I): C 178.500 178.500 176.618 1.882 RESID 42 (I): CA 62.650 62.650 63.963 -1.313 RESID 42 (I): CB 36.470 36.470 38.180 -1.710 RESID 42 (I): H 7.590 7.590 7.999 -0.409 RESID 43 (L): N 119.700 119.700 116.238 3.462 RESID 43 (L): HA 4.400 4.400 4.505 -0.105 RESID 43 (L): C 177.460 177.460 176.182 1.278 RESID 43 (L): CA 56.470 56.470 54.568 1.902 RESID 43 (L): CB 43.510 43.510 41.569 1.940 RESID 43 (L): H 9.020 9.020 7.645 1.375 RESID 44 (V): N 115.440 115.440 117.093 -1.653 RESID 44 (V): HA 4.850 4.850 4.577 0.273 RESID 44 (V): C 172.540 172.540 173.205 -0.665 RESID 44 (V): CA 59.450 59.450 59.791 -0.341 RESID 44 (V): CB 31.060 31.060 31.444 -0.384 RESID 44 (V): H 7.760 7.760 8.273 -0.513 RESID 45 (P): HA 4.790 4.790 4.299 0.491 RESID 45 (P): C 176.850 176.850 176.785 0.065 RESID 45 (P): CA 64.670 64.670 65.399 -0.729 RESID 45 (P): CB 33.310 33.310 32.217 1.093 RESID 46 (T): N 108.030 108.030 110.032 -2.002 RESID 46 (T): HA 4.510 4.510 4.357 0.153 RESID 46 (T): C 171.200 171.200 172.629 -1.429 RESID 46 (T): CA 60.220 60.220 61.871 -1.651 RESID 46 (T): CB 70.000 70.000 69.363 0.637 RESID 46 (T): H 7.180 7.180 7.681 -0.501 RESID 47 (D): N 118.480 118.480 120.223 -1.743 RESID 47 (D): HA 4.120 4.120 4.433 -0.313 RESID 47 (D): C 173.890 173.890 174.764 -0.874 RESID 47 (D): CA 55.230 55.230 55.180 0.050 RESID 47 (D): CB 39.680 39.680 39.677 0.003 RESID 47 (D): H 8.260 8.260 8.594 -0.334 RESID 48 (F): N 117.980 117.980 120.787 -2.807 RESID 48 (F): HA 3.990 3.990 4.734 -0.744 RESID 48 (F): C 176.880 176.880 176.846 0.034 RESID 48 (F): CA 59.790 59.790 55.853 3.937 RESID 48 (F): CB 39.890 39.890 39.537 0.353 RESID 48 (F): H 8.050 8.050 8.107 -0.057 RESID 49 (T): N 121.120 121.120 124.462 -3.342 RESID 49 (T): HA 4.110 4.110 3.959 0.151 RESID 49 (T): C 172.950 172.950 176.160 -3.210 RESID 49 (T): CA 59.590 59.590 63.801 -4.211 RESID 49 (T): CB 71.770 71.770 67.585 4.184 RESID 49 (T): H 8.620 8.620 8.471 0.149 RESID 50 (W): N 123.660 123.660 126.952 -3.292 RESID 50 (W): HA 3.700 3.700 4.628 -0.928 RESID 50 (W): C 179.180 179.180 178.572 0.608 RESID 50 (W): CA 60.440 60.440 58.575 1.865 RESID 50 (W): CB 28.890 28.890 28.464 0.426 RESID 50 (W): H 7.800 7.800 8.690 -0.890 RESID 51 (V): N 114.510 114.510 117.402 -2.892 RESID 51 (V): HA 3.940 3.940 3.877 0.063 RESID 51 (V): C 176.530 176.530 176.721 -0.191 RESID 51 (V): CA 65.080 65.080 64.981 0.099 RESID 51 (V): CB 31.600 31.600 31.994 -0.394 RESID 51 (V): H 7.870 7.870 7.591 0.279 RESID 52 (D): N 115.610 115.610 114.066 1.544 RESID 52 (D): HA 5.010 5.010 4.789 0.221 RESID 52 (D): C 176.580 176.580 176.402 0.178 RESID 52 (D): CA 55.800 55.800 54.866 0.934 RESID 52 (D): CB 42.060 42.060 41.850 0.210 RESID 52 (D): H 7.060 7.060 7.953 -0.893 RESID 53 (N): N 113.040 113.040 118.658 -5.618 RESID 53 (N): HA 5.310 5.310 4.857 0.453 RESID 53 (N): C 173.580 173.580 174.686 -1.106 RESID 53 (N): CA 53.600 53.600 53.892 -0.292 RESID 53 (N): CB 43.410 43.410 39.600 3.810 RESID 53 (N): H 7.810 7.810 8.346 -0.536 RESID 54 (G): N 106.530 106.530 106.456 0.074 RESID 54 (G): C 172.380 172.380 172.586 -0.206 RESID 54 (G): CA 45.590 45.590 43.891 1.699 RESID 54 (G): H 7.930 7.930 7.600 0.330 RESID 55 (I): N 123.850 123.850 121.026 2.824 RESID 55 (I): HA 3.790 3.790 4.014 -0.224 RESID 55 (I): C 175.660 175.660 174.389 1.271 RESID 55 (I): CA 60.120 60.120 60.276 -0.156 RESID 55 (I): CB 41.400 41.400 39.684 1.716 RESID 55 (I): H 8.220 8.220 7.481 0.739 RESID 56 (A): N 131.750 131.750 132.139 -0.389 RESID 56 (A): HA 4.300 4.300 4.623 -0.323 RESID 56 (A): C 178.060 178.060 177.878 0.182 RESID 56 (A): CA 53.450 53.450 50.932 2.518 RESID 56 (A): CB 16.860 16.860 17.756 -0.896 RESID 56 (A): H 9.150 9.150 8.601 0.549 RESID 57 (A): N 126.710 126.710 129.373 -2.663 RESID 57 (A): HA 3.630 3.630 3.773 -0.143 RESID 57 (A): C 179.270 179.270 179.574 -0.304 RESID 57 (A): CA 54.150 54.150 55.144 -0.994 RESID 57 (A): CB 18.810 18.810 18.075 0.735 RESID 57 (A): H 8.680 8.680 8.509 0.171 RESID 58 (D): N 113.610 113.610 117.695 -4.085 RESID 58 (D): HA 4.490 4.490 4.367 0.123 RESID 58 (D): C 177.150 177.150 176.903 0.247 RESID 58 (D): CA 55.870 55.870 56.791 -0.921 RESID 58 (D): CB 41.080 41.080 40.561 0.519 RESID 58 (D): H 8.550 8.550 8.064 0.486 RESID 59 (D): N 117.640 117.640 117.161 0.479 RESID 59 (D): HA 5.100 5.100 4.594 0.506 RESID 59 (D): C 174.140 174.140 177.383 -3.243 RESID 59 (D): CA 55.140 55.140 56.072 -0.932 RESID 59 (D): CB 42.180 42.180 41.433 0.747 RESID 59 (D): H 8.020 8.020 8.513 -0.493 RESID 60 (V): N 111.100 111.100 113.517 -2.417 RESID 60 (V): HA 5.180 5.180 4.774 0.406 RESID 60 (V): C 174.650 174.650 175.327 -0.677 RESID 60 (V): CA 58.450 58.450 59.782 -1.332 RESID 60 (V): CB 32.910 32.910 34.440 -1.530 RESID 60 (V): H 7.560 7.560 7.536 0.024 RESID 61 (I): N 121.460 121.460 116.125 5.335 RESID 61 (I): HA 4.380 4.380 4.628 -0.248 RESID 61 (I): C 175.710 175.710 174.996 0.714 RESID 61 (I): CA 60.090 60.090 59.696 0.394 RESID 61 (I): CB 41.480 41.480 39.720 1.760 RESID 61 (I): H 9.270 9.270 8.822 0.448 RESID 62 (E): N 128.490 128.490 127.019 1.471 RESID 62 (E): HA 4.640 4.640 4.457 0.183 RESID 62 (E): C 176.780 176.780 175.224 1.556 RESID 62 (E): CA 57.510 57.510 56.720 0.790 RESID 62 (E): CB 28.230 28.230 29.681 -1.451 RESID 62 (E): H 9.620 9.620 8.674 0.946 RESID 63 (V): N 119.970 119.970 116.063 3.907 RESID 63 (V): HA 5.400 5.400 5.199 0.201 RESID 63 (V): C 176.200 176.200 176.499 -0.299 RESID 63 (V): CA 58.650 58.650 58.764 -0.114 RESID 63 (V): CB 37.770 37.770 35.396 2.374 RESID 63 (V): H 8.070 8.070 8.114 -0.044 RESID 64 (T): N 110.100 110.100 111.089 -0.989 RESID 64 (T): HA 4.570 4.570 4.705 -0.135 RESID 64 (T): C 176.510 176.510 176.147 0.363 RESID 64 (T): CA 60.820 60.820 60.322 0.498 RESID 64 (T): CB 71.530 71.530 71.046 0.484 RESID 64 (T): H 8.710 8.710 8.343 0.367 RESID 65 (S): N 113.360 113.360 117.374 -4.014 RESID 65 (S): HA 2.740 2.740 3.187 -0.447 RESID 65 (S): C 174.300 174.300 175.317 -1.017 RESID 65 (S): CA 60.740 60.740 61.139 -0.399 RESID 65 (S): CB 62.190 62.190 62.386 -0.197 RESID 65 (S): H 8.870 8.870 8.691 0.179 RESID 66 (N): N 115.500 115.500 118.724 -3.224 RESID 66 (N): HA 4.720 4.720 4.620 0.100 RESID 66 (N): C 176.610 176.610 176.168 0.442 RESID 66 (N): CA 51.840 51.840 52.979 -1.139 RESID 66 (N): CB 38.830 38.830 39.330 -0.499 RESID 66 (N): H 7.370 7.370 7.407 -0.037 RESID 67 (G): N 108.580 108.580 106.987 1.593 RESID 67 (G): C 173.180 173.180 174.077 -0.897 RESID 67 (G): CA 45.540 45.540 44.908 0.632 RESID 67 (G): H 8.210 8.210 8.465 -0.255 RESID 68 (T): N 117.050 117.050 117.475 -0.425 RESID 68 (T): HA 4.150 4.150 4.051 0.099 RESID 68 (T): C 174.050 174.050 174.171 -0.121 RESID 68 (T): CA 62.760 62.760 63.067 -0.307 RESID 68 (T): CB 69.380 69.380 69.354 0.026 RESID 68 (T): H 7.410 7.410 7.581 -0.171 RESID 69 (R): N 126.830 126.830 127.531 -0.701 RESID 69 (R): HA 4.560 4.560 4.215 0.345 RESID 69 (R): C 177.270 177.270 176.073 1.197 RESID 69 (R): CA 57.350 57.350 57.412 -0.062 RESID 69 (R): CB 30.630 30.630 31.196 -0.566 RESID 69 (R): H 8.840 8.840 8.727 0.113 RESID 70 (T): N 116.650 116.650 117.816 -1.166 RESID 70 (T): HA 4.430 4.430 4.480 -0.050 RESID 70 (T): C 175.990 175.990 173.802 2.188 RESID 70 (T): CA 61.010 61.010 61.646 -0.636 RESID 70 (T): CB 68.980 68.980 69.045 -0.065 RESID 70 (T): H 7.630 7.630 8.497 -0.867 RESID 71 (S): N 109.900 109.900 117.490 -7.590 RESID 71 (S): HA 4.320 4.320 4.443 -0.123 RESID 71 (S): CA 60.500 60.500 58.724 1.776 RESID 71 (S): CB 63.200 63.200 63.387 -0.187 RESID 71 (S): H 8.330 8.330 8.447 -0.117 RESID 72 (D): N 118.010 118.010 120.537 -2.527 RESID 72 (D): HA 4.470 4.470 4.495 -0.025 RESID 72 (D): C 175.750 175.750 176.843 -1.093 RESID 72 (D): CA 55.190 55.190 55.746 -0.556 RESID 72 (D): CB 40.340 40.340 40.975 -0.635 RESID 72 (D): H 8.440 8.440 8.302 0.138 RESID 73 (Q): N 113.130 113.130 117.354 -4.224 RESID 73 (Q): HA 3.670 3.670 4.261 -0.591 RESID 73 (Q): C 174.180 174.180 174.715 -0.535 RESID 73 (Q): CA 55.510 55.510 55.639 -0.130 RESID 73 (Q): CB 27.660 27.660 29.722 -2.062 RESID 73 (Q): H 7.670 7.670 8.053 -0.383 RESID 74 (V): N 121.780 121.780 119.571 2.209 RESID 74 (V): HA 4.020 4.020 4.169 -0.149 RESID 74 (V): C 174.740 174.740 175.493 -0.753 RESID 74 (V): CA 61.210 61.210 61.081 0.129 RESID 74 (V): CB 32.290 32.290 32.735 -0.445 RESID 74 (V): H 7.790 7.790 8.307 -0.517 RESID 75 (L): N 125.800 125.800 128.563 -2.763 RESID 75 (L): HA 4.090 4.090 4.159 -0.069 RESID 75 (L): C 174.590 174.590 175.572 -0.982 RESID 75 (L): CA 55.410 55.410 55.861 -0.451 RESID 75 (L): CB 42.330 42.330 42.573 -0.243 RESID 75 (L): H 8.020 8.020 8.419 -0.399 RESID 76 (Q): N 117.490 117.490 121.015 -3.525 RESID 76 (Q): HA 4.380 4.380 4.266 0.114 RESID 76 (Q): C 175.050 175.050 173.913 1.137 RESID 76 (Q): CA 53.600 53.600 54.505 -0.905 RESID 76 (Q): CB 33.120 33.120 32.328 0.792 RESID 76 (Q): H 8.090 8.090 8.155 -0.065 RESID 77 (K): N 123.330 123.330 120.836 2.494 RESID 77 (K): HA 3.770 3.770 4.271 -0.501 RESID 77 (K): C 177.540 177.540 176.857 0.683 RESID 77 (K): CA 58.840 58.840 55.953 2.886 RESID 77 (K): CB 32.130 32.130 32.705 -0.575 RESID 77 (K): H 8.870 8.870 8.354 0.516 RESID 78 (G): N 116.160 116.160 108.753 7.407 RESID 78 (G): C 174.250 174.250 173.442 0.808 RESID 78 (G): CA 45.260 45.260 44.796 0.464 RESID 78 (G): H 9.060 9.060 8.584 0.476 RESID 79 (G): N 108.190 108.190 108.045 0.145 RESID 79 (G): C 171.140 171.140 171.835 -0.695 RESID 79 (G): CA 43.680 43.680 44.855 -1.175 RESID 79 (G): H 8.110 8.110 7.670 0.440 RESID 80 (Y): N 116.010 116.010 116.926 -0.916 RESID 80 (Y): HA 5.600 5.600 5.462 0.138 RESID 80 (Y): C 174.890 174.890 174.381 0.509 RESID 80 (Y): CA 56.970 56.970 56.197 0.773 RESID 80 (Y): CB 42.280 42.280 42.403 -0.123 RESID 80 (Y): H 8.470 8.470 7.998 0.472 RESID 81 (F): N 115.770 115.770 113.301 2.469 RESID 81 (F): HA 5.880 5.880 4.966 0.914 RESID 81 (F): C 173.010 173.010 172.859 0.151 RESID 81 (F): CA 56.340 56.340 55.960 0.380 RESID 81 (F): CB 42.130 42.130 40.755 1.375 RESID 81 (F): H 9.680 9.680 8.169 1.511 RESID 82 (V): N 110.500 110.500 119.084 -8.584 RESID 82 (V): HA 5.060 5.060 4.263 0.797 RESID 82 (V): C 176.210 176.210 174.558 1.652 RESID 82 (V): CA 58.540 58.540 60.873 -2.333 RESID 82 (V): CB 33.400 33.400 36.302 -2.902 RESID 82 (V): H 9.010 9.010 8.850 0.160 RESID 83 (I): N 125.530 125.530 127.727 -2.197 RESID 83 (I): HA 4.030 4.030 4.101 -0.071 RESID 83 (I): C 174.020 174.020 174.982 -0.962 RESID 83 (I): CA 61.270 61.270 59.775 1.495 RESID 83 (I): CB 38.220 38.220 37.071 1.149 RESID 83 (I): H 9.480 9.480 8.588 0.892 RESID 84 (N): N 121.670 121.670 127.207 -5.537 RESID 84 (N): HA 4.580 4.580 4.661 -0.081 RESID 84 (N): C 178.640 178.640 174.479 4.161 RESID 84 (N): CA 50.570 50.570 52.014 -1.444 RESID 84 (N): CB 39.030 39.030 39.722 -0.692 RESID 84 (N): H 7.860 7.860 8.391 -0.531 RESID 85 (P): HA 4.140 4.140 4.278 -0.138 RESID 85 (P): CA 64.960 64.960 64.590 0.370 RESID 85 (P): CB 32.810 32.810 32.032 0.778 RESID 86 (N): N 112.680 112.680 116.716 -4.036 RESID 86 (N): HA 4.490 4.490 4.430 0.060 RESID 86 (N): C 175.950 175.950 175.660 0.290 RESID 86 (N): CA 54.510 54.510 55.377 -0.867 RESID 86 (N): CB 37.520 37.520 38.538 -1.018 RESID 86 (N): H 7.970 7.970 7.727 0.243 RESID 87 (N): N 118.580 118.580 116.004 2.576 RESID 87 (N): HA 5.240 5.240 4.678 0.562 RESID 87 (N): C 174.410 174.410 173.787 0.623 RESID 87 (N): CA 52.740 52.740 53.544 -0.804 RESID 87 (N): CB 37.350 37.350 38.653 -1.303 RESID 87 (N): H 7.990 7.990 8.165 -0.175 RESID 88 (V): N 119.000 119.000 118.809 0.191 RESID 88 (V): HA 3.930 3.930 3.904 0.026 RESID 88 (V): C 174.950 174.950 175.831 -0.881 RESID 88 (V): CA 61.720 61.720 62.846 -1.126 RESID 88 (V): CB 31.930 31.930 32.645 -0.715 RESID 88 (V): H 6.950 6.950 6.980 -0.030 RESID 89 (K): N 128.060 128.060 126.901 1.159 RESID 89 (K): HA 4.120 4.120 4.280 -0.160 RESID 89 (K): C 177.740 177.740 176.759 0.981 RESID 89 (K): CA 57.840 57.840 57.399 0.441 RESID 89 (K): CB 32.230 32.230 33.209 -0.979 RESID 89 (K): H 9.020 9.020 9.043 -0.023 RESID 90 (S): N 108.120 108.120 109.428 -1.308 RESID 90 (S): HA 4.380 4.380 4.383 -0.003 RESID 90 (S): C 171.840 171.840 171.874 -0.034 RESID 90 (S): CA 58.100 58.100 57.916 0.184 RESID 90 (S): CB 64.410 64.410 63.973 0.437 RESID 90 (S): H 7.360 7.360 7.819 -0.459 RESID 91 (V): N 121.340 121.340 120.338 1.002 RESID 91 (V): HA 4.200 4.200 4.258 -0.058 RESID 91 (V): C 175.370 175.370 176.347 -0.977 RESID 91 (V): CA 62.370 62.370 60.946 1.424 RESID 91 (V): CB 34.580 34.580 32.610 1.970 RESID 91 (V): H 8.440 8.440 8.283 0.157 RESID 92 (G): N 114.060 114.060 109.386 4.674 RESID 92 (G): C 172.440 172.440 173.526 -1.086 RESID 92 (G): CA 44.790 44.790 43.270 1.520 RESID 92 (G): H 8.460 8.460 8.122 0.338 RESID 93 (T): N 115.520 115.520 115.741 -0.221 RESID 93 (T): HA 4.400 4.400 4.447 -0.047 RESID 93 (T): C 180.580 180.580 174.370 6.210 RESID 93 (T): CA 61.190 61.190 61.189 0.001 RESID 93 (T): CB 70.020 70.020 68.696 1.324 RESID 93 (T): H 8.240 8.240 8.173 0.067 RESID 94 (P): HA 4.890 4.890 4.915 -0.025 RESID 94 (P): C 176.340 176.340 175.902 0.438 RESID 94 (P): CA 62.680 62.680 62.394 0.286 RESID 94 (P): CB 32.460 32.460 33.074 -0.614 RESID 95 (M): N 121.390 121.390 120.207 1.183 RESID 95 (M): HA 4.850 4.850 4.902 -0.052 RESID 95 (M): C 175.410 175.410 174.913 0.497 RESID 95 (M): CA 53.500 53.500 55.008 -1.508 RESID 95 (M): CB 35.850 35.850 37.048 -1.198 RESID 95 (M): H 9.590 9.590 9.159 0.431 RESID 96 (K): N 124.570 124.570 123.460 1.110 RESID 96 (K): HA 4.530 4.530 5.202 -0.672 RESID 96 (K): C 177.480 177.480 175.888 1.592 RESID 96 (K): CA 56.940 56.940 56.497 0.443 RESID 96 (K): CB 32.360 32.360 32.431 -0.071 RESID 96 (K): H 8.690 8.690 8.437 0.253 RESID 97 (G): N 113.590 113.590 112.690 0.900 RESID 97 (G): C 173.930 173.930 174.226 -0.296 RESID 97 (G): CA 44.900 44.900 46.124 -1.224 RESID 97 (G): H 8.830 8.830 8.338 0.492 RESID 98 (S): N 122.450 122.450 119.842 2.608 RESID 98 (S): HA 4.250 4.250 3.647 0.603 RESID 98 (S): C 176.210 176.210 174.152 2.058 RESID 98 (S): CA 60.260 60.260 59.181 1.079 RESID 98 (S): CB 62.840 62.840 59.949 2.892 RESID 98 (S): H 8.700 8.700 7.755 0.945 RESID 99 (G): C 174.900 174.900 174.310 0.590 RESID 99 (G): CA 45.980 45.980 45.154 0.826 RESID 100 (G): N 107.440 107.440 107.140 0.300 RESID 100 (G): C 173.860 173.860 174.783 -0.923 RESID 100 (G): CA 45.530 45.530 44.973 0.557 RESID 100 (G): H 8.450 8.450 8.005 0.445 RESID 101 (L): N 120.440 120.440 120.349 0.091 RESID 101 (L): HA 4.270 4.270 4.558 -0.288 RESID 101 (L): C 175.930 175.930 175.924 0.006 RESID 101 (L): CA 53.900 53.900 54.966 -1.066 RESID 101 (L): CB 42.700 42.700 42.330 0.370 RESID 101 (L): H 7.210 7.210 8.113 -0.903 RESID 102 (S): N 115.610 115.610 113.965 1.645 RESID 102 (S): HA 4.860 4.860 5.024 -0.164 RESID 102 (S): C 172.650 172.650 172.647 0.003 RESID 102 (S): CA 58.380 58.380 58.848 -0.468 RESID 102 (S): CB 63.830 63.830 64.138 -0.308 RESID 102 (S): H 7.980 7.980 8.282 -0.302 RESID 103 (W): N 124.520 124.520 126.304 -1.784 RESID 103 (W): HA 5.240 5.240 5.508 -0.268 RESID 103 (W): C 174.480 174.480 175.883 -1.403 RESID 103 (W): CA 55.600 55.600 55.637 -0.037 RESID 103 (W): CB 32.700 32.700 31.140 1.560 RESID 103 (W): H 9.080 9.080 9.297 -0.217 RESID 104 (A): N 124.210 124.210 126.064 -1.854 RESID 104 (A): HA 4.930 4.930 5.137 -0.207 RESID 104 (A): C 175.360 175.360 175.528 -0.168 RESID 104 (A): CA 50.220 50.220 49.825 0.395 RESID 104 (A): CB 23.410 23.410 21.799 1.611 RESID 104 (A): H 9.540 9.540 9.623 -0.083 RESID 105 (Q): N 121.640 121.640 121.125 0.515 RESID 105 (Q): HA 3.520 3.520 2.836 0.684 RESID 105 (Q): C 175.060 175.060 174.003 1.057 RESID 105 (Q): CA 55.990 55.990 54.487 1.503 RESID 105 (Q): CB 28.440 28.440 28.011 0.429 RESID 105 (Q): H 8.650 8.650 7.570 1.080 RESID 106 (V): N 134.440 134.440 126.507 7.933 RESID 106 (V): HA 4.170 4.170 4.262 -0.092 RESID 106 (V): C 173.430 173.430 175.039 -1.609 RESID 106 (V): CA 61.400 61.400 61.175 0.225 RESID 106 (V): CB 32.650 32.650 33.525 -0.875 RESID 106 (V): H 9.640 9.640 8.919 0.721 RESID 107 (N): N 124.880 124.880 125.852 -0.972 RESID 107 (N): HA 5.000 5.000 5.484 -0.484 RESID 107 (N): C 173.740 173.740 174.672 -0.932 RESID 107 (N): CA 52.670 52.670 53.334 -0.664 RESID 107 (N): CB 40.070 40.070 39.172 0.898 RESID 107 (N): H 8.370 8.370 9.082 -0.712 RESID 108 (F): N 125.800 125.800 124.395 1.405 RESID 108 (F): HA 5.640 5.640 4.994 0.646 RESID 108 (F): C 178.770 178.770 177.050 1.720 RESID 108 (F): CA 56.390 56.390 56.907 -0.517 RESID 108 (F): CB 42.970 42.970 41.033 1.937 RESID 108 (F): H 8.960 8.960 9.630 -0.670 RESID 109 (T): N 117.360 117.360 116.305 1.055 RESID 109 (T): HA 3.790 3.790 4.031 -0.241 RESID 109 (T): C 175.700 175.700 175.623 0.077 RESID 109 (T): CA 67.820 67.820 66.845 0.975 RESID 109 (T): CB 68.940 68.940 68.881 0.059 RESID 109 (T): H 9.240 9.240 8.877 0.363 RESID 110 (T): N 118.050 118.050 113.850 4.200 RESID 110 (T): HA 4.340 4.340 4.347 -0.007 RESID 110 (T): C 177.840 177.840 175.691 2.149 RESID 110 (T): CA 65.770 65.770 63.864 1.905 RESID 110 (T): CB 67.450 67.450 68.978 -1.528 RESID 110 (T): H 9.380 9.380 7.856 1.524 RESID 111 (G): N 108.830 108.830 107.781 1.049 RESID 111 (G): C 173.940 173.940 175.039 -1.099 RESID 111 (G): CA 45.890 45.890 45.051 0.839 RESID 111 (G): H 9.040 9.040 8.234 0.806 RESID 112 (G): N 108.120 108.120 110.265 -2.145 RESID 112 (G): C 174.320 174.320 173.848 0.472 RESID 112 (G): CA 45.390 45.390 45.856 -0.466 RESID 112 (G): H 7.640 7.640 7.938 -0.298 RESID 113 (N): N 121.330 121.330 123.377 -2.047 RESID 113 (N): HA 5.290 5.290 4.955 0.335 RESID 113 (N): C 175.370 175.370 174.579 0.791 RESID 113 (N): CA 53.400 53.400 52.864 0.536 RESID 113 (N): CB 39.290 39.290 39.704 -0.414 RESID 113 (N): H 8.430 8.430 8.273 0.157 RESID 114 (V): N 126.640 126.640 121.521 5.119 RESID 114 (V): HA 4.350 4.350 4.414 -0.064 RESID 114 (V): C 175.300 175.300 174.566 0.734 RESID 114 (V): CA 61.610 61.610 61.926 -0.316 RESID 114 (V): CB 37.570 37.570 33.910 3.660 RESID 114 (V): H 9.310 9.310 8.788 0.522 RESID 115 (W): N 127.620 127.620 129.057 -1.437 RESID 115 (W): HA 5.280 5.280 5.856 -0.576 RESID 115 (W): C 176.020 176.020 175.787 0.233 RESID 115 (W): CA 57.270 57.270 57.189 0.081 RESID 115 (W): CB 30.370 30.370 31.465 -1.095 RESID 115 (W): H 8.960 8.960 8.537 0.423 RESID 116 (L): N 120.190 120.190 119.323 0.867 RESID 116 (L): HA 5.420 5.420 5.237 0.183 RESID 116 (L): C 176.020 176.020 175.142 0.878 RESID 116 (L): CA 53.430 53.430 54.176 -0.746 RESID 116 (L): CB 47.790 47.790 47.716 0.074 RESID 116 (L): H 8.990 8.990 9.033 -0.043 RESID 117 (N): N 122.690 122.690 122.505 0.185 RESID 117 (N): HA 4.780 4.780 3.987 0.793 RESID 117 (N): C 172.110 172.110 174.863 -2.753 RESID 117 (N): CA 52.030 52.030 53.200 -1.171 RESID 117 (N): CB 37.670 37.670 37.216 0.454 RESID 117 (N): H 9.480 9.480 8.304 1.176 RESID 118 (T): N 118.760 118.760 118.846 -0.086 RESID 118 (T): HA 4.620 4.620 4.232 0.388 RESID 118 (T): C 171.210 171.210 176.227 -5.017 RESID 118 (T): CA 60.300 60.300 62.517 -2.217 RESID 118 (T): CB 68.990 68.990 68.655 0.335 RESID 118 (T): H 7.690 7.690 8.172 -0.482 RESID 119 (T): N 107.870 107.870 118.520 -10.650 RESID 119 (T): HA 4.520 4.520 4.174 0.346 RESID 119 (T): C 175.300 175.300 173.313 1.987 RESID 119 (T): CA 61.620 61.620 62.640 -1.020 RESID 119 (T): CB 70.030 70.030 67.834 2.196 RESID 119 (T): H 7.170 7.170 7.814 -0.644 RESID 120 (S): N 113.350 113.350 113.918 -0.568 RESID 120 (S): HA 4.500 4.500 4.582 -0.082 RESID 120 (S): C 173.070 173.070 173.260 -0.190 RESID 120 (S): CA 57.940 57.940 57.840 0.100 RESID 120 (S): CB 64.760 64.760 65.588 -0.828 RESID 120 (S): H 7.780 7.780 7.828 -0.048 RESID 121 (K): N 122.310 122.310 124.154 -1.844 RESID 121 (K): HA 3.810 3.810 3.996 -0.186 RESID 121 (K): C 176.940 176.940 176.576 0.364 RESID 121 (K): CA 60.990 60.990 59.113 1.877 RESID 121 (K): CB 32.330 32.330 32.486 -0.155 RESID 121 (K): H 9.270 9.270 8.706 0.564 RESID 122 (D): N 117.930 117.930 117.927 0.003 RESID 122 (D): HA 4.650 4.650 4.467 0.183 RESID 122 (D): C 179.240 179.240 177.756 1.484 RESID 122 (D): CA 57.300 57.300 56.142 1.158 RESID 122 (D): CB 40.440 40.440 39.888 0.552 RESID 122 (D): H 8.490 8.490 8.640 -0.150 RESID 123 (N): N 121.460 121.460 118.897 2.563 RESID 123 (N): HA 4.500 4.500 4.516 -0.016 RESID 123 (N): C 175.710 175.710 177.237 -1.527 RESID 123 (N): CA 57.810 57.810 56.112 1.698 RESID 123 (N): CB 40.880 40.880 38.672 2.208 RESID 123 (N): H 8.300 8.300 8.030 0.270 RESID 124 (L): N 122.160 122.160 119.564 2.596 RESID 124 (L): HA 3.990 3.990 4.484 -0.494 RESID 124 (L): C 178.060 178.060 179.545 -1.485 RESID 124 (L): CA 58.290 58.290 57.090 1.200 RESID 124 (L): CB 42.380 42.380 40.557 1.823 RESID 124 (L): H 8.080 8.080 7.505 0.575 RESID 125 (L): N 113.300 113.300 116.409 -3.109 RESID 125 (L): HA 4.000 4.000 4.064 -0.064 RESID 125 (L): C 178.380 178.380 179.590 -1.210 RESID 125 (L): CA 57.410 57.410 58.545 -1.135 RESID 125 (L): CB 42.150 42.150 41.904 0.246 RESID 125 (L): H 8.280 8.280 7.623 0.657 RESID 126 (Y): N 112.130 112.130 116.306 -4.176 RESID 126 (Y): HA 4.880 4.880 4.712 0.168 RESID 126 (Y): C 176.940 176.940 176.681 0.259 RESID 126 (Y): CA 57.910 57.910 58.985 -1.075 RESID 126 (Y): CB 40.420 40.420 40.619 -0.199 RESID 126 (Y): H 7.800 7.800 8.416 -0.616 RESID 127 (G): N 110.040 110.040 106.785 3.255 RESID 127 (G): C 173.230 173.230 173.888 -0.658 RESID 127 (G): CA 46.110 46.110 44.430 1.680 RESID 127 (G): H 8.230 8.230 8.219 0.011 N HA C CA CB H RESID 3 (G): -0.452 ----- 1.064 0.501 ----- -0.023 RESID 4 (S): -1.712 -0.187 -0.219 0.831 -1.548 -0.041 RESID 5 (H): 5.181 0.300 0.026 -3.491 0.035 -0.201 RESID 6 (H): 0.424 -0.379 -1.617 -0.287 -0.247 -0.183 RESID 7 (H): 9.676 -0.796 ----- 3.900 7.729 0.435 RESID 8 (H): 7.380 -0.308 ----- -2.039 12.179 -0.502 RESID 9 (H): ----- ----- ----- 1.194 -1.331 -0.034 RESID 10 (H): 4.303 -0.907 ----- ----- -3.833 0.064 RESID 11 (G): 1.433 ----- ----- -1.885 ----- 0.125 RESID 12 (S): -6.835 0.047 -1.017 -0.114 -0.222 -0.770 RESID 13 (E): -1.683 -0.303 1.394 0.934 0.196 0.142 RESID 14 (P): ----- -0.031 0.272 0.916 -0.289 ----- RESID 15 (T): 1.012 -0.064 0.429 0.253 2.231 0.095 RESID 16 (T): -1.593 -0.135 -0.356 0.861 0.568 -0.123 RESID 17 (P): ----- 0.005 ----- 0.599 -0.222 ----- RESID 18 (T): -1.123 -0.034 0.339 0.016 0.682 0.002 RESID 19 (T): 1.021 -0.302 -0.585 1.262 -0.001 0.159 RESID 20 (N): -4.079 -0.097 0.398 1.029 -1.330 -0.147 RESID 21 (L): -2.322 0.076 -0.320 0.827 1.928 -0.621 RESID 22 (K): 1.638 -0.063 -2.458 0.311 -0.593 1.904 RESID 23 (I): 6.151 -0.175 -0.767 -1.069 0.093 -0.521 RESID 24 (Y): 3.363 -0.033 -0.956 0.382 0.427 0.472 RESID 25 (K): -0.881 -0.399 0.927 1.024 1.179 0.243 RESID 26 (V): -3.016 -0.100 -1.072 -1.394 0.208 0.134 RESID 27 (D): 4.543 0.030 1.164 1.616 -0.209 -0.534 RESID 28 (D): -5.588 -0.077 -0.989 -0.541 0.808 -0.227 RESID 29 (L): 4.638 0.452 0.715 1.147 0.638 0.910 RESID 30 (Q): 3.100 -0.169 -1.515 0.559 0.099 0.480 RESID 31 (K): 2.850 0.031 -0.554 -0.864 -0.468 -0.314 RESID 32 (I): 4.601 0.005 0.567 -1.545 -1.270 0.037 RESID 33 (N): 0.321 -0.126 -0.287 -0.063 -0.283 -0.180 RESID 34 (G): 0.345 ----- 0.157 -0.200 ----- -0.110 RESID 35 (I): 2.485 -0.011 0.387 0.068 0.730 0.064 RESID 36 (W): -0.418 -0.048 0.378 0.133 -0.119 0.410 RESID 37 (Q): 0.381 -0.252 -0.811 1.254 1.704 0.195 RESID 38 (V): -5.605 0.491 0.984 0.492 1.167 0.986 RESID 39 (R): 5.641 -0.177 -0.120 -1.747 -2.161 0.051 RESID 40 (N): 4.950 0.203 -1.799 1.649 1.638 -0.366 RESID 41 (N): 7.174 -0.074 0.660 -1.341 -0.745 0.410 RESID 42 (I): 4.097 0.182 1.882 -1.313 -1.710 -0.409 RESID 43 (L): 3.462 -0.105 1.278 1.902 1.940 1.375 RESID 44 (V): -1.653 0.273 -0.665 -0.341 -0.384 -0.513 RESID 45 (P): ----- 0.491 0.065 -0.729 1.093 ----- RESID 46 (T): -2.002 0.153 -1.429 -1.651 0.637 -0.501 RESID 47 (D): -1.743 -0.313 -0.874 0.050 0.003 -0.334 RESID 48 (F): -2.807 -0.744 0.034 3.937 0.353 -0.057 RESID 49 (T): -3.342 0.151 -3.210 -4.211 4.184 0.149 RESID 50 (W): -3.292 -0.928 0.608 1.865 0.426 -0.890 RESID 51 (V): -2.892 0.063 -0.191 0.099 -0.394 0.279 RESID 52 (D): 1.544 0.221 0.178 0.934 0.210 -0.893 RESID 53 (N): -5.618 0.453 -1.106 -0.292 3.810 -0.536 RESID 54 (G): 0.074 ----- -0.206 1.699 ----- 0.330 RESID 55 (I): 2.824 -0.224 1.271 -0.156 1.716 0.739 RESID 56 (A): -0.389 -0.323 0.182 2.518 -0.896 0.549 RESID 57 (A): -2.663 -0.143 -0.304 -0.994 0.735 0.171 RESID 58 (D): -4.085 0.123 0.247 -0.921 0.519 0.486 RESID 59 (D): 0.479 0.506 -3.243 -0.932 0.747 -0.493 RESID 60 (V): -2.417 0.406 -0.677 -1.332 -1.530 0.024 RESID 61 (I): 5.335 -0.248 0.714 0.394 1.760 0.448 RESID 62 (E): 1.471 0.183 1.556 0.790 -1.451 0.946 RESID 63 (V): 3.907 0.201 -0.299 -0.114 2.374 -0.044 RESID 64 (T): -0.989 -0.135 0.363 0.498 0.484 0.367 RESID 65 (S): -4.014 -0.447 -1.017 -0.399 -0.197 0.179 RESID 66 (N): -3.224 0.100 0.442 -1.139 -0.499 -0.037 RESID 67 (G): 1.593 ----- -0.897 0.632 ----- -0.255 RESID 68 (T): -0.425 0.099 -0.121 -0.307 0.026 -0.171 RESID 69 (R): -0.701 0.345 1.197 -0.062 -0.566 0.113 RESID 70 (T): -1.166 -0.050 2.188 -0.636 -0.065 -0.867 RESID 71 (S): -7.590 -0.123 ----- 1.776 -0.187 -0.117 RESID 72 (D): -2.527 -0.025 -1.093 -0.556 -0.635 0.138 RESID 73 (Q): -4.224 -0.591 -0.535 -0.130 -2.062 -0.383 RESID 74 (V): 2.209 -0.149 -0.753 0.129 -0.445 -0.517 RESID 75 (L): -2.763 -0.069 -0.982 -0.451 -0.243 -0.399 RESID 76 (Q): -3.525 0.114 1.137 -0.905 0.792 -0.065 RESID 77 (K): 2.494 -0.501 0.683 2.886 -0.575 0.516 RESID 78 (G): 7.407 ----- 0.808 0.464 ----- 0.476 RESID 79 (G): 0.145 ----- -0.695 -1.175 ----- 0.440 RESID 80 (Y): -0.916 0.138 0.509 0.773 -0.123 0.472 RESID 81 (F): 2.469 0.914 0.151 0.380 1.375 1.511 RESID 82 (V): -8.584 0.797 1.652 -2.333 -2.902 0.160 RESID 83 (I): -2.197 -0.071 -0.962 1.495 1.149 0.892 RESID 84 (N): -5.537 -0.081 4.161 -1.444 -0.692 -0.531 RESID 85 (P): ----- -0.138 ----- 0.370 0.778 ----- RESID 86 (N): -4.036 0.060 0.290 -0.867 -1.018 0.243 RESID 87 (N): 2.576 0.562 0.623 -0.804 -1.303 -0.175 RESID 88 (V): 0.191 0.026 -0.881 -1.126 -0.715 -0.030 RESID 89 (K): 1.159 -0.160 0.981 0.441 -0.979 -0.023 RESID 90 (S): -1.308 -0.003 -0.034 0.184 0.437 -0.459 RESID 91 (V): 1.002 -0.058 -0.977 1.424 1.970 0.157 RESID 92 (G): 4.674 ----- -1.086 1.520 ----- 0.338 RESID 93 (T): -0.221 -0.047 6.210 0.001 1.324 0.067 RESID 94 (P): ----- -0.025 0.438 0.286 -0.614 ----- RESID 95 (M): 1.183 -0.052 0.497 -1.508 -1.198 0.431 RESID 96 (K): 1.110 -0.672 1.592 0.443 -0.071 0.253 RESID 97 (G): 0.900 ----- -0.296 -1.224 ----- 0.492 RESID 98 (S): 2.608 0.603 2.058 1.079 2.892 0.945 RESID 99 (G): ----- ----- 0.590 0.826 ----- ----- RESID 100 (G): 0.300 ----- -0.923 0.557 ----- 0.445 RESID 101 (L): 0.091 -0.288 0.006 -1.066 0.370 -0.903 RESID 102 (S): 1.645 -0.164 0.003 -0.468 -0.308 -0.302 RESID 103 (W): -1.784 -0.268 -1.403 -0.037 1.560 -0.217 RESID 104 (A): -1.854 -0.207 -0.168 0.395 1.611 -0.083 RESID 105 (Q): 0.515 0.684 1.057 1.503 0.429 1.080 RESID 106 (V): 7.933 -0.092 -1.609 0.225 -0.875 0.721 RESID 107 (N): -0.972 -0.484 -0.932 -0.664 0.898 -0.712 RESID 108 (F): 1.405 0.646 1.720 -0.517 1.937 -0.670 RESID 109 (T): 1.055 -0.241 0.077 0.975 0.059 0.363 RESID 110 (T): 4.200 -0.007 2.149 1.905 -1.528 1.524 RESID 111 (G): 1.049 ----- -1.099 0.839 ----- 0.806 RESID 112 (G): -2.145 ----- 0.472 -0.466 ----- -0.298 RESID 113 (N): -2.047 0.335 0.791 0.536 -0.414 0.157 RESID 114 (V): 5.119 -0.064 0.734 -0.316 3.660 0.522 RESID 115 (W): -1.437 -0.576 0.233 0.081 -1.095 0.423 RESID 116 (L): 0.867 0.183 0.878 -0.746 0.074 -0.043 RESID 117 (N): 0.185 0.793 -2.753 -1.171 0.454 1.176 RESID 118 (T): -0.086 0.388 -5.017 -2.217 0.335 -0.482 RESID 119 (T): -10.650 0.346 1.987 -1.020 2.196 -0.644 RESID 120 (S): -0.568 -0.082 -0.190 0.100 -0.828 -0.048 RESID 121 (K): -1.844 -0.186 0.364 1.877 -0.155 0.564 RESID 122 (D): 0.003 0.183 1.484 1.158 0.552 -0.150 RESID 123 (N): 2.563 -0.016 -1.527 1.698 2.208 0.270 RESID 124 (L): 2.596 -0.494 -1.485 1.200 1.823 0.575 RESID 125 (L): -3.109 -0.064 -1.210 -1.135 0.246 0.657 RESID 126 (Y): -4.176 0.168 0.259 -1.075 -0.199 -0.616 RESID 127 (G): 3.255 ----- -0.658 1.680 ----- 0.011 DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 118 Average Difference: -0.148 +/- 3.538 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 135 Average Difference: -0.018 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.352 ppm Count: 118 Average Difference: -0.004 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 125 Average Difference: -0.087 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.889 ppm Count: 112 Average Difference: -0.394 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 119 Average Difference: -0.097 +/- 0.535 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.783 -0.213 RESID 2 (R): C 175.840 175.840 175.701 0.139 RESID 2 (R): CA 56.490 56.490 56.739 -0.249 RESID 2 (R): CB 31.020 31.020 31.891 -0.871 RESID 3 (G): N 110.530 110.530 108.156 2.374 RESID 3 (G): C 174.000 174.000 173.786 0.214 RESID 3 (G): CA 45.310 45.310 44.740 0.570 RESID 3 (G): H 8.400 8.400 8.120 0.280 RESID 4 (S): N 115.580 115.580 114.764 0.816 RESID 4 (S): HA 4.470 4.470 4.611 -0.141 RESID 4 (S): C 174.190 174.190 174.408 -0.218 RESID 4 (S): CA 58.360 58.360 58.623 -0.263 RESID 4 (S): CB 63.590 63.590 63.922 -0.332 RESID 4 (S): H 8.240 8.240 8.219 0.021 RESID 5 (H): N 123.780 123.780 120.279 3.501 RESID 5 (H): HA 4.540 4.540 4.772 -0.232 RESID 5 (H): C 174.710 174.710 174.070 0.640 RESID 5 (H): CA 54.660 54.660 55.547 -0.887 RESID 5 (H): CB 29.550 29.550 30.151 -0.601 RESID 5 (H): H 8.450 8.450 7.887 0.563 RESID 6 (H): N 119.890 119.890 125.560 -5.670 RESID 6 (H): HA 4.570 4.570 4.603 -0.033 RESID 6 (H): C 172.650 172.650 174.344 -1.694 RESID 6 (H): CA 55.410 55.410 55.641 -0.231 RESID 6 (H): CB 30.950 30.950 29.224 1.726 RESID 6 (H): H 8.130 8.130 8.674 -0.544 RESID 7 (H): N 128.890 128.890 124.083 4.807 RESID 7 (H): HA 4.040 4.040 4.699 -0.659 RESID 7 (H): CA 59.230 59.230 55.544 3.686 RESID 7 (H): CB 38.450 38.450 31.879 6.571 RESID 7 (H): H 8.570 8.570 8.294 0.276 RESID 8 (H): N 130.460 130.460 122.938 7.522 RESID 8 (H): HA 4.420 4.420 4.890 -0.470 RESID 8 (H): CA 54.120 54.120 56.323 -2.203 RESID 8 (H): CB 43.240 43.240 30.764 12.476 RESID 8 (H): H 7.940 7.940 8.791 -0.851 RESID 9 (H): CA 58.060 58.060 56.516 1.544 RESID 9 (H): CB 29.560 29.560 29.929 -0.369 RESID 9 (H): H 8.830 8.830 9.171 -0.341 RESID 10 (H): N 123.950 123.950 118.681 5.269 RESID 10 (H): HA 3.800 3.800 4.687 -0.887 RESID 10 (H): CB 26.500 26.500 30.740 -4.240 RESID 10 (H): H 8.480 8.480 8.648 -0.168 RESID 11 (G): N 109.900 109.900 108.059 1.841 RESID 11 (G): CA 43.190 43.190 44.380 -1.190 RESID 11 (G): H 8.330 8.330 8.071 0.259 RESID 12 (S): N 107.110 107.110 114.639 -7.529 RESID 12 (S): HA 4.450 4.450 4.703 -0.253 RESID 12 (S): C 173.400 173.400 174.983 -1.583 RESID 12 (S): CA 58.420 58.420 58.735 -0.315 RESID 12 (S): CB 64.010 64.010 64.564 -0.554 RESID 12 (S): H 7.370 7.370 8.591 -1.221 RESID 13 (E): N 121.580 121.580 123.817 -2.237 RESID 13 (E): HA 4.390 4.390 4.695 -0.305 RESID 13 (E): C 176.310 176.310 174.982 1.328 RESID 13 (E): CA 54.240 54.240 53.402 0.838 RESID 13 (E): CB 30.670 30.670 30.619 0.051 RESID 13 (E): H 8.170 8.170 8.388 -0.218 RESID 14 (P): HA 4.450 4.450 4.660 -0.210 RESID 14 (P): C 177.020 177.020 176.255 0.765 RESID 14 (P): CA 63.150 63.150 62.418 0.732 RESID 14 (P): CB 32.210 32.210 31.013 1.197 RESID 15 (T): N 114.110 114.110 117.045 -2.935 RESID 15 (T): HA 4.350 4.350 4.466 -0.116 RESID 15 (T): C 174.550 174.550 174.497 0.053 RESID 15 (T): CA 62.280 62.280 61.861 0.419 RESID 15 (T): CB 70.200 70.200 69.780 0.420 RESID 15 (T): H 8.230 8.230 7.567 0.663 RESID 16 (T): N 119.460 119.460 116.117 3.343 RESID 16 (T): HA 4.590 4.590 4.632 -0.042 RESID 16 (T): C 172.650 172.650 172.559 0.091 RESID 16 (T): CA 60.210 60.210 59.903 0.307 RESID 16 (T): CB 69.980 69.980 69.017 0.963 RESID 16 (T): H 8.150 8.150 8.130 0.020 RESID 17 (P): HA 4.540 4.540 4.669 -0.129 RESID 17 (P): CA 63.100 63.100 62.541 0.559 RESID 17 (P): CB 32.440 32.440 32.626 -0.186 RESID 18 (T): N 112.340 112.340 111.545 0.795 RESID 18 (T): HA 4.350 4.350 4.460 -0.110 RESID 18 (T): C 174.900 174.900 174.306 0.594 RESID 18 (T): CA 62.010 62.010 62.145 -0.135 RESID 18 (T): CB 69.670 69.670 69.252 0.418 RESID 18 (T): H 8.420 8.420 8.462 -0.042 RESID 19 (T): N 115.300 115.300 115.645 -0.345 RESID 19 (T): HA 4.090 4.090 4.651 -0.561 RESID 19 (T): C 173.910 173.910 173.632 0.278 RESID 19 (T): CA 63.020 63.020 62.737 0.283 RESID 19 (T): CB 69.880 69.880 69.245 0.635 RESID 19 (T): H 7.690 7.690 7.879 -0.189 RESID 20 (N): N 120.260 120.260 120.304 -0.044 RESID 20 (N): HA 4.720 4.720 4.798 -0.078 RESID 20 (N): C 175.030 175.030 174.600 0.430 RESID 20 (N): CA 53.510 53.510 52.535 0.975 RESID 20 (N): CB 38.600 38.600 40.023 -1.423 RESID 20 (N): H 8.570 8.570 7.973 0.597 RESID 21 (L): N 122.510 122.510 124.068 -1.558 RESID 21 (L): HA 4.360 4.360 3.841 0.519 RESID 21 (L): C 176.750 176.750 176.954 -0.204 RESID 21 (L): CA 55.600 55.600 55.026 0.574 RESID 21 (L): CB 42.160 42.160 40.591 1.569 RESID 21 (L): H 7.910 7.910 8.449 -0.539 RESID 22 (K): N 123.610 123.610 121.886 1.724 RESID 22 (K): HA 3.810 3.810 3.798 0.012 RESID 22 (K): C 173.740 173.740 176.327 -2.587 RESID 22 (K): CA 56.600 56.600 56.851 -0.251 RESID 22 (K): CB 32.610 32.610 32.879 -0.269 RESID 22 (K): H 8.790 8.790 6.538 2.252 RESID 23 (I): N 124.910 124.910 119.957 4.953 RESID 23 (I): HA 3.960 3.960 4.150 -0.190 RESID 23 (I): C 175.290 175.290 175.749 -0.459 RESID 23 (I): CA 61.340 61.340 62.351 -1.011 RESID 23 (I): CB 39.240 39.240 39.231 0.009 RESID 23 (I): H 7.660 7.660 8.193 -0.533 RESID 24 (Y): N 129.350 129.350 126.384 2.966 RESID 24 (Y): HA 4.410 4.410 4.390 0.020 RESID 24 (Y): C 173.860 173.860 174.524 -0.664 RESID 24 (Y): CA 56.880 56.880 56.803 0.077 RESID 24 (Y): CB 41.530 41.530 41.074 0.456 RESID 24 (Y): H 9.160 9.160 8.773 0.387 RESID 25 (K): N 120.450 120.450 121.206 -0.756 RESID 25 (K): HA 4.530 4.530 4.876 -0.346 RESID 25 (K): C 177.150 177.150 176.251 0.899 RESID 25 (K): CA 55.590 55.590 54.518 1.072 RESID 25 (K): CB 34.410 34.410 33.148 1.262 RESID 25 (K): H 8.750 8.750 8.551 0.199 RESID 26 (V): N 123.580 123.580 127.019 -3.439 RESID 26 (V): HA 4.070 4.070 4.106 -0.036 RESID 26 (V): C 175.100 175.100 175.856 -0.756 RESID 26 (V): CA 61.560 61.560 62.819 -1.259 RESID 26 (V): CB 30.310 30.310 29.583 0.727 RESID 26 (V): H 8.820 8.820 8.601 0.220 RESID 27 (D): N 130.620 130.620 125.430 5.190 RESID 27 (D): HA 4.620 4.620 4.590 0.030 RESID 27 (D): C 177.130 177.130 175.974 1.156 RESID 27 (D): CA 58.320 58.320 56.876 1.444 RESID 27 (D): CB 41.760 41.760 41.931 -0.171 RESID 27 (D): H 8.460 8.460 9.069 -0.609 RESID 28 (D): N 112.900 112.900 118.464 -5.564 RESID 28 (D): HA 4.690 4.690 4.756 -0.066 RESID 28 (D): C 173.040 173.040 173.934 -0.894 RESID 28 (D): CA 53.900 53.900 54.414 -0.514 RESID 28 (D): CB 43.550 43.550 42.821 0.729 RESID 28 (D): H 8.070 8.070 8.247 -0.177 RESID 29 (L): N 127.160 127.160 122.654 4.506 RESID 29 (L): HA 5.600 5.600 5.145 0.455 RESID 29 (L): C 174.780 174.780 174.204 0.576 RESID 29 (L): CA 54.520 54.520 53.518 1.002 RESID 29 (L): CB 46.290 46.290 45.655 0.635 RESID 29 (L): H 8.950 8.950 8.039 0.911 RESID 30 (Q): N 124.510 124.510 122.354 2.156 RESID 30 (Q): HA 4.520 4.520 4.694 -0.174 RESID 30 (Q): C 172.450 172.450 173.890 -1.440 RESID 30 (Q): CA 54.070 54.070 53.543 0.527 RESID 30 (Q): CB 32.960 32.960 32.850 0.110 RESID 30 (Q): H 8.730 8.730 8.254 0.476 RESID 31 (K): N 125.880 125.880 122.991 2.889 RESID 31 (K): HA 3.810 3.810 3.757 0.053 RESID 31 (K): C 174.780 174.780 175.302 -0.522 RESID 31 (K): CA 54.820 54.820 55.684 -0.864 RESID 31 (K): CB 30.400 30.400 30.876 -0.476 RESID 31 (K): H 8.230 8.230 8.563 -0.333 RESID 32 (I): N 129.880 129.880 125.351 4.529 RESID 32 (I): HA 3.960 3.960 4.045 -0.085 RESID 32 (I): C 176.000 176.000 175.341 0.659 RESID 32 (I): CA 58.680 58.680 60.078 -1.398 RESID 32 (I): CB 38.260 38.260 39.780 -1.520 RESID 32 (I): H 8.320 8.320 8.405 -0.085 RESID 33 (N): N 125.870 125.870 125.915 -0.045 RESID 33 (N): HA 4.250 4.250 4.321 -0.071 RESID 33 (N): C 175.150 175.150 175.244 -0.094 RESID 33 (N): CA 53.940 53.940 53.643 0.297 RESID 33 (N): CB 37.290 37.290 37.198 0.092 RESID 33 (N): H 9.200 9.200 9.120 0.080 RESID 34 (G): N 101.690 101.690 102.970 -1.280 RESID 34 (G): C 173.190 173.190 173.229 -0.039 RESID 34 (G): CA 45.130 45.130 45.003 0.127 RESID 34 (G): H 8.270 8.270 8.207 0.064 RESID 35 (I): N 119.020 119.020 116.571 2.449 RESID 35 (I): HA 4.360 4.360 4.287 0.073 RESID 35 (I): C 175.310 175.310 174.327 0.983 RESID 35 (I): CA 58.830 58.830 57.641 1.189 RESID 35 (I): CB 41.420 41.420 40.590 0.830 RESID 35 (I): H 7.400 7.400 7.839 -0.439 RESID 36 (W): N 126.170 126.170 124.685 1.485 RESID 36 (W): HA 4.520 4.520 4.595 -0.075 RESID 36 (W): C 176.300 176.300 176.182 0.118 RESID 36 (W): CA 58.320 58.320 57.721 0.599 RESID 36 (W): CB 29.520 29.520 29.640 -0.120 RESID 36 (W): H 8.880 8.880 8.434 0.446 RESID 37 (Q): N 123.140 123.140 122.357 0.783 RESID 37 (Q): HA 5.280 5.280 5.532 -0.252 RESID 37 (Q): C 173.780 173.780 174.613 -0.833 RESID 37 (Q): CA 55.150 55.150 53.897 1.254 RESID 37 (Q): CB 34.730 34.730 33.095 1.635 RESID 37 (Q): H 9.370 9.370 9.178 0.192 RESID 38 (V): N 118.650 118.650 123.673 -5.023 RESID 38 (V): HA 4.830 4.830 4.342 0.488 RESID 38 (V): C 175.820 175.820 174.881 0.939 RESID 38 (V): CA 60.830 60.830 60.351 0.479 RESID 38 (V): CB 35.390 35.390 34.356 1.034 RESID 38 (V): H 10.060 10.060 9.115 0.945 RESID 39 (R): N 127.970 127.970 122.371 5.599 RESID 39 (R): HA 4.510 4.510 4.666 -0.156 RESID 39 (R): C 173.890 173.890 173.999 -0.109 RESID 39 (R): CA 53.810 53.810 55.538 -1.728 RESID 39 (R): CB 32.780 32.780 34.963 -2.183 RESID 39 (R): H 8.590 8.590 8.533 0.057 RESID 40 (N): N 124.980 124.980 119.996 4.984 RESID 40 (N): HA 5.480 5.480 5.274 0.206 RESID 40 (N): C 173.600 173.600 175.436 -1.836 RESID 40 (N): CA 53.130 53.130 51.492 1.637 RESID 40 (N): CB 42.890 42.890 41.236 1.654 RESID 40 (N): H 8.050 8.050 8.419 -0.369 RESID 41 (N): N 125.110 125.110 117.960 7.150 RESID 41 (N): HA 4.570 4.570 4.633 -0.063 RESID 41 (N): C 176.620 176.620 175.969 0.651 RESID 41 (N): CA 54.320 54.320 55.700 -1.380 RESID 41 (N): CB 37.660 37.660 38.404 -0.744 RESID 41 (N): H 9.970 9.970 9.620 0.350 RESID 42 (I): N 122.320 122.320 118.193 4.127 RESID 42 (I): HA 4.090 4.090 3.908 0.182 RESID 42 (I): C 178.500 178.500 176.596 1.904 RESID 42 (I): CA 62.650 62.650 63.960 -1.310 RESID 42 (I): CB 36.470 36.470 38.135 -1.665 RESID 42 (I): H 7.590 7.590 8.020 -0.430 RESID 43 (L): N 119.700 119.700 116.289 3.411 RESID 43 (L): HA 4.400 4.400 4.423 -0.023 RESID 43 (L): C 177.460 177.460 176.081 1.379 RESID 43 (L): CA 56.470 56.470 54.554 1.916 RESID 43 (L): CB 43.510 43.510 41.492 2.018 RESID 43 (L): H 9.020 9.020 7.642 1.378 RESID 44 (V): N 115.440 115.440 117.045 -1.605 RESID 44 (V): HA 4.850 4.850 4.612 0.238 RESID 44 (V): C 172.540 172.540 173.209 -0.669 RESID 44 (V): CA 59.450 59.450 59.830 -0.380 RESID 44 (V): CB 31.060 31.060 31.550 -0.490 RESID 44 (V): H 7.760 7.760 8.257 -0.497 RESID 45 (P): HA 4.790 4.790 4.342 0.448 RESID 45 (P): C 176.850 176.850 177.129 -0.279 RESID 45 (P): CA 64.670 64.670 64.729 -0.059 RESID 45 (P): CB 33.310 33.310 32.237 1.073 RESID 46 (T): N 108.030 108.030 110.576 -2.546 RESID 46 (T): HA 4.510 4.510 4.393 0.117 RESID 46 (T): C 171.200 171.200 172.735 -1.535 RESID 46 (T): CA 60.220 60.220 61.968 -1.748 RESID 46 (T): CB 70.000 70.000 70.095 -0.095 RESID 46 (T): H 7.180 7.180 7.899 -0.719 RESID 47 (D): N 118.480 118.480 120.847 -2.367 RESID 47 (D): HA 4.120 4.120 4.429 -0.309 RESID 47 (D): C 173.890 173.890 174.848 -0.958 RESID 47 (D): CA 55.230 55.230 55.154 0.076 RESID 47 (D): CB 39.680 39.680 39.592 0.088 RESID 47 (D): H 8.260 8.260 8.658 -0.398 RESID 48 (F): N 117.980 117.980 121.286 -3.306 RESID 48 (F): HA 3.990 3.990 4.872 -0.882 RESID 48 (F): C 176.880 176.880 176.885 -0.005 RESID 48 (F): CA 59.790 59.790 55.688 4.102 RESID 48 (F): CB 39.890 39.890 39.547 0.343 RESID 48 (F): H 8.050 8.050 8.277 -0.227 RESID 49 (T): N 121.120 121.120 124.615 -3.495 RESID 49 (T): HA 4.110 4.110 3.949 0.161 RESID 49 (T): C 172.950 172.950 176.050 -3.100 RESID 49 (T): CA 59.590 59.590 63.797 -4.207 RESID 49 (T): CB 71.770 71.770 67.560 4.210 RESID 49 (T): H 8.620 8.620 8.461 0.159 RESID 50 (W): N 123.660 123.660 126.881 -3.221 RESID 50 (W): HA 3.700 3.700 4.601 -0.901 RESID 50 (W): C 179.180 179.180 178.606 0.574 RESID 50 (W): CA 60.440 60.440 58.428 2.011 RESID 50 (W): CB 28.890 28.890 28.443 0.447 RESID 50 (W): H 7.800 7.800 8.691 -0.891 RESID 51 (V): N 114.510 114.510 117.862 -3.352 RESID 51 (V): HA 3.940 3.940 3.765 0.175 RESID 51 (V): C 176.530 176.530 176.504 0.026 RESID 51 (V): CA 65.080 65.080 64.894 0.186 RESID 51 (V): CB 31.600 31.600 31.996 -0.396 RESID 51 (V): H 7.870 7.870 7.539 0.331 RESID 52 (D): N 115.610 115.610 114.082 1.528 RESID 52 (D): HA 5.010 5.010 4.789 0.221 RESID 52 (D): C 176.580 176.580 176.435 0.145 RESID 52 (D): CA 55.800 55.800 54.898 0.902 RESID 52 (D): CB 42.060 42.060 41.840 0.220 RESID 52 (D): H 7.060 7.060 7.966 -0.906 RESID 53 (N): N 113.040 113.040 118.685 -5.645 RESID 53 (N): HA 5.310 5.310 4.951 0.359 RESID 53 (N): C 173.580 173.580 174.711 -1.131 RESID 53 (N): CA 53.600 53.600 53.849 -0.249 RESID 53 (N): CB 43.410 43.410 39.617 3.793 RESID 53 (N): H 7.810 7.810 8.373 -0.563 RESID 54 (G): N 106.530 106.530 106.550 -0.020 RESID 54 (G): C 172.380 172.380 172.671 -0.291 RESID 54 (G): CA 45.590 45.590 44.026 1.564 RESID 54 (G): H 7.930 7.930 7.560 0.370 RESID 55 (I): N 123.850 123.850 121.256 2.594 RESID 55 (I): HA 3.790 3.790 4.041 -0.251 RESID 55 (I): C 175.660 175.660 174.412 1.248 RESID 55 (I): CA 60.120 60.120 60.468 -0.348 RESID 55 (I): CB 41.400 41.400 39.636 1.764 RESID 55 (I): H 8.220 8.220 7.512 0.708 RESID 56 (A): N 131.750 131.750 132.054 -0.304 RESID 56 (A): HA 4.300 4.300 4.647 -0.347 RESID 56 (A): C 178.060 178.060 177.790 0.270 RESID 56 (A): CA 53.450 53.450 50.909 2.541 RESID 56 (A): CB 16.860 16.860 17.655 -0.795 RESID 56 (A): H 9.150 9.150 8.411 0.739 RESID 57 (A): N 126.710 126.710 129.662 -2.952 RESID 57 (A): HA 3.630 3.630 3.756 -0.126 RESID 57 (A): C 179.270 179.270 179.619 -0.349 RESID 57 (A): CA 54.150 54.150 55.176 -1.026 RESID 57 (A): CB 18.810 18.810 18.108 0.702 RESID 57 (A): H 8.680 8.680 8.540 0.140 RESID 58 (D): N 113.610 113.610 117.944 -4.334 RESID 58 (D): HA 4.490 4.490 4.424 0.066 RESID 58 (D): C 177.150 177.150 177.585 -0.435 RESID 58 (D): CA 55.870 55.870 56.440 -0.570 RESID 58 (D): CB 41.080 41.080 40.382 0.698 RESID 58 (D): H 8.550 8.550 8.131 0.419 RESID 59 (D): N 117.640 117.640 117.404 0.236 RESID 59 (D): HA 5.100 5.100 4.708 0.392 RESID 59 (D): C 174.140 174.140 177.144 -3.004 RESID 59 (D): CA 55.140 55.140 56.041 -0.901 RESID 59 (D): CB 42.180 42.180 41.233 0.947 RESID 59 (D): H 8.020 8.020 8.635 -0.615 RESID 60 (V): N 111.100 111.100 114.650 -3.550 RESID 60 (V): HA 5.180 5.180 4.831 0.349 RESID 60 (V): C 174.650 174.650 175.289 -0.639 RESID 60 (V): CA 58.450 58.450 60.080 -1.630 RESID 60 (V): CB 32.910 32.910 34.238 -1.328 RESID 60 (V): H 7.560 7.560 7.650 -0.090 RESID 61 (I): N 121.460 121.460 116.083 5.377 RESID 61 (I): HA 4.380 4.380 4.516 -0.136 RESID 61 (I): C 175.710 175.710 175.070 0.640 RESID 61 (I): CA 60.090 60.090 59.822 0.268 RESID 61 (I): CB 41.480 41.480 39.907 1.573 RESID 61 (I): H 9.270 9.270 8.802 0.468 RESID 62 (E): N 128.490 128.490 126.864 1.626 RESID 62 (E): HA 4.640 4.640 4.426 0.214 RESID 62 (E): C 176.780 176.780 175.600 1.180 RESID 62 (E): CA 57.510 57.510 56.133 1.377 RESID 62 (E): CB 28.230 28.230 28.988 -0.758 RESID 62 (E): H 9.620 9.620 8.663 0.957 RESID 63 (V): N 119.970 119.970 116.210 3.760 RESID 63 (V): HA 5.400 5.400 5.067 0.333 RESID 63 (V): C 176.200 176.200 176.489 -0.289 RESID 63 (V): CA 58.650 58.650 59.424 -0.774 RESID 63 (V): CB 37.770 37.770 34.787 2.983 RESID 63 (V): H 8.070 8.070 8.122 -0.052 RESID 64 (T): N 110.100 110.100 110.014 0.086 RESID 64 (T): HA 4.570 4.570 4.615 -0.045 RESID 64 (T): C 176.510 176.510 176.086 0.424 RESID 64 (T): CA 60.820 60.820 60.190 0.630 RESID 64 (T): CB 71.530 71.530 70.957 0.573 RESID 64 (T): H 8.710 8.710 8.282 0.428 RESID 65 (S): N 113.360 113.360 118.979 -5.619 RESID 65 (S): HA 2.740 2.740 3.152 -0.412 RESID 65 (S): C 174.300 174.300 174.707 -0.407 RESID 65 (S): CA 60.740 60.740 61.161 -0.421 RESID 65 (S): CB 62.190 62.190 61.837 0.353 RESID 65 (S): H 8.870 8.870 8.756 0.114 RESID 66 (N): N 115.500 115.500 119.300 -3.800 RESID 66 (N): HA 4.720 4.720 4.613 0.107 RESID 66 (N): C 176.610 176.610 175.986 0.624 RESID 66 (N): CA 51.840 51.840 53.158 -1.318 RESID 66 (N): CB 38.830 38.830 39.906 -1.075 RESID 66 (N): H 7.370 7.370 7.393 -0.023 RESID 67 (G): N 108.580 108.580 108.379 0.201 RESID 67 (G): C 173.180 173.180 174.046 -0.866 RESID 67 (G): CA 45.540 45.540 44.859 0.681 RESID 67 (G): H 8.210 8.210 8.513 -0.303 RESID 68 (T): N 117.050 117.050 117.491 -0.441 RESID 68 (T): HA 4.150 4.150 4.102 0.048 RESID 68 (T): C 174.050 174.050 174.058 -0.008 RESID 68 (T): CA 62.760 62.760 63.402 -0.642 RESID 68 (T): CB 69.380 69.380 69.189 0.191 RESID 68 (T): H 7.410 7.410 7.556 -0.146 RESID 69 (R): N 126.830 126.830 127.286 -0.456 RESID 69 (R): HA 4.560 4.560 4.208 0.352 RESID 69 (R): C 177.270 177.270 175.689 1.581 RESID 69 (R): CA 57.350 57.350 56.968 0.382 RESID 69 (R): CB 30.630 30.630 31.144 -0.514 RESID 69 (R): H 8.840 8.840 8.622 0.218 RESID 70 (T): N 116.650 116.650 115.384 1.266 RESID 70 (T): HA 4.430 4.430 4.620 -0.190 RESID 70 (T): C 175.990 175.990 174.580 1.410 RESID 70 (T): CA 61.010 61.010 61.440 -0.430 RESID 70 (T): CB 68.980 68.980 70.125 -1.145 RESID 70 (T): H 7.630 7.630 8.250 -0.620 RESID 71 (S): N 109.900 109.900 117.713 -7.813 RESID 71 (S): HA 4.320 4.320 4.463 -0.143 RESID 71 (S): CA 60.500 60.500 59.554 0.946 RESID 71 (S): CB 63.200 63.200 63.333 -0.133 RESID 71 (S): H 8.330 8.330 8.403 -0.073 RESID 72 (D): N 118.010 118.010 121.179 -3.169 RESID 72 (D): HA 4.470 4.470 4.533 -0.063 RESID 72 (D): C 175.750 175.750 177.050 -1.300 RESID 72 (D): CA 55.190 55.190 55.910 -0.720 RESID 72 (D): CB 40.340 40.340 40.747 -0.407 RESID 72 (D): H 8.440 8.440 8.543 -0.103 RESID 73 (Q): N 113.130 113.130 117.440 -4.310 RESID 73 (Q): HA 3.670 3.670 4.311 -0.641 RESID 73 (Q): C 174.180 174.180 175.036 -0.856 RESID 73 (Q): CA 55.510 55.510 55.679 -0.169 RESID 73 (Q): CB 27.660 27.660 29.908 -2.248 RESID 73 (Q): H 7.670 7.670 7.670 0.000 RESID 74 (V): N 121.780 121.780 119.300 2.480 RESID 74 (V): HA 4.020 4.020 4.227 -0.207 RESID 74 (V): C 174.740 174.740 175.555 -0.815 RESID 74 (V): CA 61.210 61.210 61.347 -0.137 RESID 74 (V): CB 32.290 32.290 33.168 -0.878 RESID 74 (V): H 7.790 7.790 8.387 -0.597 RESID 75 (L): N 125.800 125.800 129.155 -3.355 RESID 75 (L): HA 4.090 4.090 4.223 -0.133 RESID 75 (L): C 174.590 174.590 175.850 -1.260 RESID 75 (L): CA 55.410 55.410 55.660 -0.250 RESID 75 (L): CB 42.330 42.330 42.592 -0.262 RESID 75 (L): H 8.020 8.020 8.477 -0.457 RESID 76 (Q): N 117.490 117.490 121.682 -4.192 RESID 76 (Q): HA 4.380 4.380 4.272 0.108 RESID 76 (Q): C 175.050 175.050 173.944 1.106 RESID 76 (Q): CA 53.600 53.600 54.619 -1.019 RESID 76 (Q): CB 33.120 33.120 31.863 1.257 RESID 76 (Q): H 8.090 8.090 8.229 -0.139 RESID 77 (K): N 123.330 123.330 121.655 1.675 RESID 77 (K): HA 3.770 3.770 4.213 -0.443 RESID 77 (K): C 177.540 177.540 176.519 1.021 RESID 77 (K): CA 58.840 58.840 56.122 2.718 RESID 77 (K): CB 32.130 32.130 32.635 -0.505 RESID 77 (K): H 8.870 8.870 8.370 0.500 RESID 78 (G): N 116.160 116.160 110.690 5.470 RESID 78 (G): C 174.250 174.250 173.335 0.915 RESID 78 (G): CA 45.260 45.260 44.776 0.484 RESID 78 (G): H 9.060 9.060 8.544 0.516 RESID 79 (G): N 108.190 108.190 108.068 0.122 RESID 79 (G): C 171.140 171.140 171.854 -0.714 RESID 79 (G): CA 43.680 43.680 44.988 -1.308 RESID 79 (G): H 8.110 8.110 7.671 0.439 RESID 80 (Y): N 116.010 116.010 117.166 -1.156 RESID 80 (Y): HA 5.600 5.600 5.483 0.117 RESID 80 (Y): C 174.890 174.890 174.251 0.639 RESID 80 (Y): CA 56.970 56.970 55.921 1.049 RESID 80 (Y): CB 42.280 42.280 42.261 0.019 RESID 80 (Y): H 8.470 8.470 8.116 0.354 RESID 81 (F): N 115.770 115.770 112.999 2.771 RESID 81 (F): HA 5.880 5.880 4.951 0.929 RESID 81 (F): C 173.010 173.010 172.703 0.307 RESID 81 (F): CA 56.340 56.340 56.182 0.158 RESID 81 (F): CB 42.130 42.130 40.861 1.269 RESID 81 (F): H 9.680 9.680 8.190 1.490 RESID 82 (V): N 110.500 110.500 119.098 -8.598 RESID 82 (V): HA 5.060 5.060 4.266 0.793 RESID 82 (V): C 176.210 176.210 174.687 1.523 RESID 82 (V): CA 58.540 58.540 60.506 -1.966 RESID 82 (V): CB 33.400 33.400 36.156 -2.756 RESID 82 (V): H 9.010 9.010 8.929 0.081 RESID 83 (I): N 125.530 125.530 127.464 -1.934 RESID 83 (I): HA 4.030 4.030 4.098 -0.068 RESID 83 (I): C 174.020 174.020 174.949 -0.929 RESID 83 (I): CA 61.270 61.270 59.841 1.429 RESID 83 (I): CB 38.220 38.220 37.118 1.102 RESID 83 (I): H 9.480 9.480 8.557 0.923 RESID 84 (N): N 121.670 121.670 126.807 -5.137 RESID 84 (N): HA 4.580 4.580 4.703 -0.123 RESID 84 (N): C 178.640 178.640 175.053 3.587 RESID 84 (N): CA 50.570 50.570 52.072 -1.502 RESID 84 (N): CB 39.030 39.030 39.469 -0.439 RESID 84 (N): H 7.860 7.860 8.530 -0.670 RESID 85 (P): HA 4.140 4.140 4.230 -0.090 RESID 85 (P): CA 64.960 64.960 64.893 0.067 RESID 85 (P): CB 32.810 32.810 32.014 0.797 RESID 86 (N): N 112.680 112.680 116.308 -3.628 RESID 86 (N): HA 4.490 4.490 4.466 0.024 RESID 86 (N): C 175.950 175.950 175.587 0.363 RESID 86 (N): CA 54.510 54.510 56.072 -1.562 RESID 86 (N): CB 37.520 37.520 38.613 -1.093 RESID 86 (N): H 7.970 7.970 8.002 -0.032 RESID 87 (N): N 118.580 118.580 116.931 1.649 RESID 87 (N): HA 5.240 5.240 4.728 0.512 RESID 87 (N): C 174.410 174.410 173.718 0.692 RESID 87 (N): CA 52.740 52.740 53.406 -0.666 RESID 87 (N): CB 37.350 37.350 39.369 -2.019 RESID 87 (N): H 7.990 7.990 7.719 0.271 RESID 88 (V): N 119.000 119.000 120.259 -1.259 RESID 88 (V): HA 3.930 3.930 3.972 -0.042 RESID 88 (V): C 174.950 174.950 175.237 -0.287 RESID 88 (V): CA 61.720 61.720 62.883 -1.163 RESID 88 (V): CB 31.930 31.930 32.798 -0.868 RESID 88 (V): H 6.950 6.950 7.433 -0.483 RESID 89 (K): N 128.060 128.060 126.890 1.170 RESID 89 (K): HA 4.120 4.120 4.377 -0.257 RESID 89 (K): C 177.740 177.740 176.620 1.120 RESID 89 (K): CA 57.840 57.840 56.901 0.939 RESID 89 (K): CB 32.230 32.230 33.724 -1.494 RESID 89 (K): H 9.020 9.020 9.081 -0.061 RESID 90 (S): N 108.120 108.120 111.659 -3.539 RESID 90 (S): HA 4.380 4.380 4.474 -0.094 RESID 90 (S): C 171.840 171.840 172.331 -0.491 RESID 90 (S): CA 58.100 58.100 57.769 0.331 RESID 90 (S): CB 64.410 64.410 64.304 0.106 RESID 90 (S): H 7.360 7.360 7.865 -0.505 RESID 91 (V): N 121.340 121.340 118.701 2.639 RESID 91 (V): HA 4.200 4.200 4.373 -0.173 RESID 91 (V): C 175.370 175.370 175.306 0.064 RESID 91 (V): CA 62.370 62.370 60.557 1.813 RESID 91 (V): CB 34.580 34.580 32.989 1.591 RESID 91 (V): H 8.440 8.440 8.167 0.273 RESID 92 (G): N 114.060 114.060 113.526 0.534 RESID 92 (G): C 172.440 172.440 173.980 -1.540 RESID 92 (G): CA 44.790 44.790 43.314 1.476 RESID 92 (G): H 8.460 8.460 8.102 0.358 RESID 93 (T): N 115.520 115.520 115.806 -0.286 RESID 93 (T): HA 4.400 4.400 4.435 -0.035 RESID 93 (T): C 180.580 180.580 174.106 6.474 RESID 93 (T): CA 61.190 61.190 61.521 -0.331 RESID 93 (T): CB 70.020 70.020 68.706 1.314 RESID 93 (T): H 8.240 8.240 8.109 0.131 RESID 94 (P): HA 4.890 4.890 4.879 0.011 RESID 94 (P): C 176.340 176.340 175.838 0.502 RESID 94 (P): CA 62.680 62.680 62.465 0.215 RESID 94 (P): CB 32.460 32.460 32.975 -0.515 RESID 95 (M): N 121.390 121.390 119.906 1.484 RESID 95 (M): HA 4.850 4.850 4.880 -0.030 RESID 95 (M): C 175.410 175.410 174.940 0.470 RESID 95 (M): CA 53.500 53.500 55.263 -1.763 RESID 95 (M): CB 35.850 35.850 37.126 -1.276 RESID 95 (M): H 9.590 9.590 9.166 0.424 RESID 96 (K): N 124.570 124.570 123.604 0.966 RESID 96 (K): HA 4.530 4.530 5.142 -0.612 RESID 96 (K): C 177.480 177.480 176.565 0.915 RESID 96 (K): CA 56.940 56.940 56.778 0.162 RESID 96 (K): CB 32.360 32.360 32.950 -0.590 RESID 96 (K): H 8.690 8.690 8.534 0.156 RESID 97 (G): N 113.590 113.590 112.319 1.271 RESID 97 (G): C 173.930 173.930 174.217 -0.287 RESID 97 (G): CA 44.900 44.900 46.114 -1.214 RESID 97 (G): H 8.830 8.830 8.434 0.396 RESID 98 (S): N 122.450 122.450 120.499 1.951 RESID 98 (S): HA 4.250 4.250 3.708 0.542 RESID 98 (S): C 176.210 176.210 174.203 2.007 RESID 98 (S): CA 60.260 60.260 59.186 1.074 RESID 98 (S): CB 62.840 62.840 59.249 3.591 RESID 98 (S): H 8.700 8.700 7.731 0.969 RESID 99 (G): C 174.900 174.900 174.074 0.826 RESID 99 (G): CA 45.980 45.980 45.264 0.716 RESID 100 (G): N 107.440 107.440 106.326 1.114 RESID 100 (G): C 173.860 173.860 174.301 -0.441 RESID 100 (G): CA 45.530 45.530 45.114 0.416 RESID 100 (G): H 8.450 8.450 8.033 0.417 RESID 101 (L): N 120.440 120.440 119.907 0.533 RESID 101 (L): HA 4.270 4.270 4.569 -0.299 RESID 101 (L): C 175.930 175.930 176.015 -0.085 RESID 101 (L): CA 53.900 53.900 54.951 -1.051 RESID 101 (L): CB 42.700 42.700 42.473 0.227 RESID 101 (L): H 7.210 7.210 8.080 -0.870 RESID 102 (S): N 115.610 115.610 114.058 1.552 RESID 102 (S): HA 4.860 4.860 5.008 -0.148 RESID 102 (S): C 172.650 172.650 172.676 -0.026 RESID 102 (S): CA 58.380 58.380 58.740 -0.360 RESID 102 (S): CB 63.830 63.830 64.082 -0.252 RESID 102 (S): H 7.980 7.980 8.269 -0.289 RESID 103 (W): N 124.520 124.520 126.275 -1.755 RESID 103 (W): HA 5.240 5.240 5.450 -0.210 RESID 103 (W): C 174.480 174.480 175.865 -1.385 RESID 103 (W): CA 55.600 55.600 55.652 -0.052 RESID 103 (W): CB 32.700 32.700 31.236 1.464 RESID 103 (W): H 9.080 9.080 9.337 -0.257 RESID 104 (A): N 124.210 124.210 126.112 -1.902 RESID 104 (A): HA 4.930 4.930 5.166 -0.236 RESID 104 (A): C 175.360 175.360 175.608 -0.248 RESID 104 (A): CA 50.220 50.220 49.822 0.398 RESID 104 (A): CB 23.410 23.410 21.810 1.600 RESID 104 (A): H 9.540 9.540 9.625 -0.085 RESID 105 (Q): N 121.640 121.640 122.222 -0.582 RESID 105 (Q): HA 3.520 3.520 2.775 0.745 RESID 105 (Q): C 175.060 175.060 174.151 0.909 RESID 105 (Q): CA 55.990 55.990 54.469 1.521 RESID 105 (Q): CB 28.440 28.440 27.823 0.617 RESID 105 (Q): H 8.650 8.650 7.545 1.105 RESID 106 (V): N 134.440 134.440 126.516 7.924 RESID 106 (V): HA 4.170 4.170 4.144 0.026 RESID 106 (V): C 173.430 173.430 174.502 -1.072 RESID 106 (V): CA 61.400 61.400 61.406 -0.006 RESID 106 (V): CB 32.650 32.650 34.084 -1.435 RESID 106 (V): H 9.640 9.640 8.945 0.695 RESID 107 (N): N 124.880 124.880 124.882 -0.002 RESID 107 (N): HA 5.000 5.000 5.421 -0.421 RESID 107 (N): C 173.740 173.740 174.431 -0.691 RESID 107 (N): CA 52.670 52.670 53.028 -0.358 RESID 107 (N): CB 40.070 40.070 39.367 0.703 RESID 107 (N): H 8.370 8.370 8.939 -0.569 RESID 108 (F): N 125.800 125.800 124.594 1.206 RESID 108 (F): HA 5.640 5.640 5.215 0.425 RESID 108 (F): C 178.770 178.770 176.686 2.084 RESID 108 (F): CA 56.390 56.390 57.964 -1.574 RESID 108 (F): CB 42.970 42.970 41.387 1.583 RESID 108 (F): H 8.960 8.960 9.469 -0.509 RESID 109 (T): N 117.360 117.360 117.849 -0.489 RESID 109 (T): HA 3.790 3.790 4.077 -0.287 RESID 109 (T): C 175.700 175.700 176.314 -0.614 RESID 109 (T): CA 67.820 67.820 66.879 0.941 RESID 109 (T): CB 68.940 68.940 69.275 -0.335 RESID 109 (T): H 9.240 9.240 9.451 -0.211 RESID 110 (T): N 118.050 118.050 114.027 4.023 RESID 110 (T): HA 4.340 4.340 4.359 -0.019 RESID 110 (T): C 177.840 177.840 176.170 1.670 RESID 110 (T): CA 65.770 65.770 64.666 1.104 RESID 110 (T): CB 67.450 67.450 69.418 -1.968 RESID 110 (T): H 9.380 9.380 7.889 1.491 RESID 111 (G): N 108.830 108.830 108.057 0.773 RESID 111 (G): C 173.940 173.940 175.182 -1.242 RESID 111 (G): CA 45.890 45.890 45.386 0.504 RESID 111 (G): H 9.040 9.040 8.553 0.487 RESID 112 (G): N 108.120 108.120 110.068 -1.948 RESID 112 (G): C 174.320 174.320 174.091 0.229 RESID 112 (G): CA 45.390 45.390 46.267 -0.877 RESID 112 (G): H 7.640 7.640 7.778 -0.138 RESID 113 (N): N 121.330 121.330 122.955 -1.625 RESID 113 (N): HA 5.290 5.290 5.139 0.151 RESID 113 (N): C 175.370 175.370 174.035 1.335 RESID 113 (N): CA 53.400 53.400 52.493 0.907 RESID 113 (N): CB 39.290 39.290 40.068 -0.778 RESID 113 (N): H 8.430 8.430 8.160 0.270 RESID 114 (V): N 126.640 126.640 120.908 5.732 RESID 114 (V): HA 4.350 4.350 4.714 -0.364 RESID 114 (V): C 175.300 175.300 174.780 0.520 RESID 114 (V): CA 61.610 61.610 61.617 -0.007 RESID 114 (V): CB 37.570 37.570 34.223 3.347 RESID 114 (V): H 9.310 9.310 8.856 0.454 RESID 115 (W): N 127.620 127.620 128.769 -1.149 RESID 115 (W): HA 5.280 5.280 5.857 -0.577 RESID 115 (W): C 176.020 176.020 175.885 0.135 RESID 115 (W): CA 57.270 57.270 57.004 0.266 RESID 115 (W): CB 30.370 30.370 31.538 -1.168 RESID 115 (W): H 8.960 8.960 8.483 0.477 RESID 116 (L): N 120.190 120.190 119.007 1.183 RESID 116 (L): HA 5.420 5.420 5.244 0.176 RESID 116 (L): C 176.020 176.020 175.145 0.875 RESID 116 (L): CA 53.430 53.430 54.239 -0.809 RESID 116 (L): CB 47.790 47.790 47.761 0.029 RESID 116 (L): H 8.990 8.990 9.007 -0.017 RESID 117 (N): N 122.690 122.690 122.562 0.128 RESID 117 (N): HA 4.780 4.780 3.998 0.782 RESID 117 (N): C 172.110 172.110 174.879 -2.769 RESID 117 (N): CA 52.030 52.030 53.411 -1.381 RESID 117 (N): CB 37.670 37.670 37.270 0.400 RESID 117 (N): H 9.480 9.480 8.341 1.139 RESID 118 (T): N 118.760 118.760 119.311 -0.551 RESID 118 (T): HA 4.620 4.620 4.315 0.305 RESID 118 (T): C 171.210 171.210 175.927 -4.717 RESID 118 (T): CA 60.300 60.300 62.627 -2.327 RESID 118 (T): CB 68.990 68.990 68.792 0.198 RESID 118 (T): H 7.690 7.690 8.209 -0.519 RESID 119 (T): N 107.870 107.870 118.212 -10.342 RESID 119 (T): HA 4.520 4.520 4.222 0.298 RESID 119 (T): C 175.300 175.300 173.402 1.898 RESID 119 (T): CA 61.620 61.620 63.068 -1.448 RESID 119 (T): CB 70.030 70.030 68.684 1.346 RESID 119 (T): H 7.170 7.170 7.810 -0.640 RESID 120 (S): N 113.350 113.350 113.590 -0.240 RESID 120 (S): HA 4.500 4.500 4.522 -0.022 RESID 120 (S): C 173.070 173.070 172.884 0.186 RESID 120 (S): CA 57.940 57.940 58.086 -0.146 RESID 120 (S): CB 64.760 64.760 65.316 -0.556 RESID 120 (S): H 7.780 7.780 7.423 0.357 RESID 121 (K): N 122.310 122.310 124.025 -1.715 RESID 121 (K): HA 3.810 3.810 4.114 -0.304 RESID 121 (K): C 176.940 176.940 177.156 -0.216 RESID 121 (K): CA 60.990 60.990 58.891 2.099 RESID 121 (K): CB 32.330 32.330 32.683 -0.353 RESID 121 (K): H 9.270 9.270 8.711 0.559 RESID 122 (D): N 117.930 117.930 117.772 0.158 RESID 122 (D): HA 4.650 4.650 4.444 0.206 RESID 122 (D): C 179.240 179.240 177.943 1.297 RESID 122 (D): CA 57.300 57.300 56.543 0.757 RESID 122 (D): CB 40.440 40.440 39.965 0.475 RESID 122 (D): H 8.490 8.490 8.746 -0.256 RESID 123 (N): N 121.460 121.460 118.831 2.629 RESID 123 (N): HA 4.500 4.500 4.373 0.127 RESID 123 (N): C 175.710 175.710 177.028 -1.318 RESID 123 (N): CA 57.810 57.810 56.231 1.579 RESID 123 (N): CB 40.880 40.880 38.536 2.344 RESID 123 (N): H 8.300 8.300 7.572 0.728 RESID 124 (L): N 122.160 122.160 119.811 2.349 RESID 124 (L): HA 3.990 3.990 4.631 -0.641 RESID 124 (L): C 178.060 178.060 179.545 -1.485 RESID 124 (L): CA 58.290 58.290 57.140 1.150 RESID 124 (L): CB 42.380 42.380 40.567 1.813 RESID 124 (L): H 8.080 8.080 7.522 0.558 RESID 125 (L): N 113.300 113.300 116.294 -2.994 RESID 125 (L): HA 4.000 4.000 4.071 -0.071 RESID 125 (L): C 178.380 178.380 179.469 -1.089 RESID 125 (L): CA 57.410 57.410 58.522 -1.111 RESID 125 (L): CB 42.150 42.150 42.082 0.068 RESID 125 (L): H 8.280 8.280 7.596 0.684 RESID 126 (Y): N 112.130 112.130 114.307 -2.177 RESID 126 (Y): HA 4.880 4.880 4.610 0.270 RESID 126 (Y): C 176.940 176.940 176.143 0.797 RESID 126 (Y): CA 57.910 57.910 58.611 -0.701 RESID 126 (Y): CB 40.420 40.420 41.686 -1.266 RESID 126 (Y): H 7.800 7.800 8.493 -0.693 RESID 127 (G): N 110.040 110.040 107.101 2.939 RESID 127 (G): C 173.230 173.230 174.218 -0.988 RESID 127 (G): CA 46.110 46.110 44.451 1.659 RESID 127 (G): H 8.230 8.230 8.305 -0.075 N HA C CA CB H RESID 3 (G): 2.374 ----- 0.214 0.570 ----- 0.280 RESID 4 (S): 0.816 -0.141 -0.218 -0.263 -0.332 0.021 RESID 5 (H): 3.501 -0.232 0.640 -0.887 -0.601 0.563 RESID 6 (H): -5.670 -0.033 -1.694 -0.231 1.726 -0.544 RESID 7 (H): 4.807 -0.659 ----- 3.686 6.571 0.276 RESID 8 (H): 7.522 -0.470 ----- -2.203 12.476 -0.851 RESID 9 (H): ----- ----- ----- 1.544 -0.369 -0.341 RESID 10 (H): 5.269 -0.887 ----- ----- -4.240 -0.168 RESID 11 (G): 1.841 ----- ----- -1.190 ----- 0.259 RESID 12 (S): -7.529 -0.253 -1.583 -0.315 -0.554 -1.221 RESID 13 (E): -2.237 -0.305 1.328 0.838 0.051 -0.218 RESID 14 (P): ----- -0.210 0.765 0.732 1.197 ----- RESID 15 (T): -2.935 -0.116 0.053 0.419 0.420 0.663 RESID 16 (T): 3.343 -0.042 0.091 0.307 0.963 0.020 RESID 17 (P): ----- -0.129 ----- 0.559 -0.186 ----- RESID 18 (T): 0.795 -0.110 0.594 -0.135 0.418 -0.042 RESID 19 (T): -0.345 -0.561 0.278 0.283 0.635 -0.189 RESID 20 (N): -0.044 -0.078 0.430 0.975 -1.423 0.597 RESID 21 (L): -1.558 0.519 -0.204 0.574 1.569 -0.539 RESID 22 (K): 1.724 0.012 -2.587 -0.251 -0.269 2.252 RESID 23 (I): 4.953 -0.190 -0.459 -1.011 0.009 -0.533 RESID 24 (Y): 2.966 0.020 -0.664 0.077 0.456 0.387 RESID 25 (K): -0.756 -0.346 0.899 1.072 1.262 0.199 RESID 26 (V): -3.439 -0.036 -0.756 -1.259 0.727 0.220 RESID 27 (D): 5.190 0.030 1.156 1.444 -0.171 -0.609 RESID 28 (D): -5.564 -0.066 -0.894 -0.514 0.729 -0.177 RESID 29 (L): 4.506 0.455 0.576 1.002 0.635 0.911 RESID 30 (Q): 2.156 -0.174 -1.440 0.527 0.110 0.476 RESID 31 (K): 2.889 0.053 -0.522 -0.864 -0.476 -0.333 RESID 32 (I): 4.529 -0.085 0.659 -1.398 -1.520 -0.085 RESID 33 (N): -0.045 -0.071 -0.094 0.297 0.092 0.080 RESID 34 (G): -1.280 ----- -0.039 0.127 ----- 0.064 RESID 35 (I): 2.449 0.073 0.983 1.189 0.830 -0.439 RESID 36 (W): 1.485 -0.075 0.118 0.599 -0.120 0.446 RESID 37 (Q): 0.783 -0.252 -0.833 1.254 1.635 0.192 RESID 38 (V): -5.023 0.488 0.939 0.479 1.034 0.945 RESID 39 (R): 5.599 -0.156 -0.109 -1.728 -2.183 0.057 RESID 40 (N): 4.984 0.206 -1.836 1.637 1.654 -0.369 RESID 41 (N): 7.150 -0.063 0.651 -1.380 -0.744 0.350 RESID 42 (I): 4.127 0.182 1.904 -1.310 -1.665 -0.430 RESID 43 (L): 3.411 -0.023 1.379 1.916 2.018 1.378 RESID 44 (V): -1.605 0.238 -0.669 -0.380 -0.490 -0.497 RESID 45 (P): ----- 0.448 -0.279 -0.059 1.073 ----- RESID 46 (T): -2.546 0.117 -1.535 -1.748 -0.095 -0.719 RESID 47 (D): -2.367 -0.309 -0.958 0.076 0.088 -0.398 RESID 48 (F): -3.306 -0.882 -0.005 4.102 0.343 -0.227 RESID 49 (T): -3.495 0.161 -3.100 -4.207 4.210 0.159 RESID 50 (W): -3.221 -0.901 0.574 2.011 0.447 -0.891 RESID 51 (V): -3.352 0.175 0.026 0.186 -0.396 0.331 RESID 52 (D): 1.528 0.221 0.145 0.902 0.220 -0.906 RESID 53 (N): -5.645 0.359 -1.131 -0.249 3.793 -0.563 RESID 54 (G): -0.020 ----- -0.291 1.564 ----- 0.370 RESID 55 (I): 2.594 -0.251 1.248 -0.348 1.764 0.708 RESID 56 (A): -0.304 -0.347 0.270 2.541 -0.795 0.739 RESID 57 (A): -2.952 -0.126 -0.349 -1.026 0.702 0.140 RESID 58 (D): -4.334 0.066 -0.435 -0.570 0.698 0.419 RESID 59 (D): 0.236 0.392 -3.004 -0.901 0.947 -0.615 RESID 60 (V): -3.550 0.349 -0.639 -1.630 -1.328 -0.090 RESID 61 (I): 5.377 -0.136 0.640 0.268 1.573 0.468 RESID 62 (E): 1.626 0.214 1.180 1.377 -0.758 0.957 RESID 63 (V): 3.760 0.333 -0.289 -0.774 2.983 -0.052 RESID 64 (T): 0.086 -0.045 0.424 0.630 0.573 0.428 RESID 65 (S): -5.619 -0.412 -0.407 -0.421 0.353 0.114 RESID 66 (N): -3.800 0.107 0.624 -1.318 -1.075 -0.023 RESID 67 (G): 0.201 ----- -0.866 0.681 ----- -0.303 RESID 68 (T): -0.441 0.048 -0.008 -0.642 0.191 -0.146 RESID 69 (R): -0.456 0.352 1.581 0.382 -0.514 0.218 RESID 70 (T): 1.266 -0.190 1.410 -0.430 -1.145 -0.620 RESID 71 (S): -7.813 -0.143 ----- 0.946 -0.133 -0.073 RESID 72 (D): -3.169 -0.063 -1.300 -0.720 -0.407 -0.103 RESID 73 (Q): -4.310 -0.641 -0.856 -0.169 -2.248 0.000 RESID 74 (V): 2.480 -0.207 -0.815 -0.137 -0.878 -0.597 RESID 75 (L): -3.355 -0.133 -1.260 -0.250 -0.262 -0.457 RESID 76 (Q): -4.192 0.108 1.106 -1.019 1.257 -0.139 RESID 77 (K): 1.675 -0.443 1.021 2.718 -0.505 0.500 RESID 78 (G): 5.470 ----- 0.915 0.484 ----- 0.516 RESID 79 (G): 0.122 ----- -0.714 -1.308 ----- 0.439 RESID 80 (Y): -1.156 0.117 0.639 1.049 0.019 0.354 RESID 81 (F): 2.771 0.929 0.307 0.158 1.269 1.490 RESID 82 (V): -8.598 0.793 1.523 -1.966 -2.756 0.081 RESID 83 (I): -1.934 -0.068 -0.929 1.429 1.102 0.923 RESID 84 (N): -5.137 -0.123 3.587 -1.502 -0.439 -0.670 RESID 85 (P): ----- -0.090 ----- 0.067 0.797 ----- RESID 86 (N): -3.628 0.024 0.363 -1.562 -1.093 -0.032 RESID 87 (N): 1.649 0.512 0.692 -0.666 -2.019 0.271 RESID 88 (V): -1.259 -0.042 -0.287 -1.163 -0.868 -0.483 RESID 89 (K): 1.170 -0.257 1.120 0.939 -1.494 -0.061 RESID 90 (S): -3.539 -0.094 -0.491 0.331 0.106 -0.505 RESID 91 (V): 2.639 -0.173 0.064 1.813 1.591 0.273 RESID 92 (G): 0.534 ----- -1.540 1.476 ----- 0.358 RESID 93 (T): -0.286 -0.035 6.474 -0.331 1.314 0.131 RESID 94 (P): ----- 0.011 0.502 0.215 -0.515 ----- RESID 95 (M): 1.484 -0.030 0.470 -1.763 -1.276 0.424 RESID 96 (K): 0.966 -0.612 0.915 0.162 -0.590 0.156 RESID 97 (G): 1.271 ----- -0.287 -1.214 ----- 0.396 RESID 98 (S): 1.951 0.542 2.007 1.074 3.591 0.969 RESID 99 (G): ----- ----- 0.826 0.716 ----- ----- RESID 100 (G): 1.114 ----- -0.441 0.416 ----- 0.417 RESID 101 (L): 0.533 -0.299 -0.085 -1.051 0.227 -0.870 RESID 102 (S): 1.552 -0.148 -0.026 -0.360 -0.252 -0.289 RESID 103 (W): -1.755 -0.210 -1.385 -0.052 1.464 -0.257 RESID 104 (A): -1.902 -0.236 -0.248 0.398 1.600 -0.085 RESID 105 (Q): -0.582 0.745 0.909 1.521 0.617 1.105 RESID 106 (V): 7.924 0.026 -1.072 -0.006 -1.435 0.695 RESID 107 (N): -0.002 -0.421 -0.691 -0.358 0.703 -0.569 RESID 108 (F): 1.206 0.425 2.084 -1.574 1.583 -0.509 RESID 109 (T): -0.489 -0.287 -0.614 0.941 -0.335 -0.211 RESID 110 (T): 4.023 -0.019 1.670 1.104 -1.968 1.491 RESID 111 (G): 0.773 ----- -1.242 0.504 ----- 0.487 RESID 112 (G): -1.948 ----- 0.229 -0.877 ----- -0.138 RESID 113 (N): -1.625 0.151 1.335 0.907 -0.778 0.270 RESID 114 (V): 5.732 -0.364 0.520 -0.007 3.347 0.454 RESID 115 (W): -1.149 -0.577 0.135 0.266 -1.168 0.477 RESID 116 (L): 1.183 0.176 0.875 -0.809 0.029 -0.017 RESID 117 (N): 0.128 0.782 -2.769 -1.381 0.400 1.139 RESID 118 (T): -0.551 0.305 -4.717 -2.327 0.198 -0.519 RESID 119 (T): -10.342 0.298 1.898 -1.448 1.346 -0.640 RESID 120 (S): -0.240 -0.022 0.186 -0.146 -0.556 0.357 RESID 121 (K): -1.715 -0.304 -0.216 2.099 -0.353 0.559 RESID 122 (D): 0.158 0.206 1.297 0.757 0.475 -0.256 RESID 123 (N): 2.629 0.127 -1.318 1.579 2.344 0.728 RESID 124 (L): 2.349 -0.641 -1.485 1.150 1.813 0.558 RESID 125 (L): -2.994 -0.071 -1.089 -1.111 0.068 0.684 RESID 126 (Y): -2.177 0.270 0.797 -0.701 -1.266 -0.693 RESID 127 (G): 2.939 ----- -0.988 1.659 ----- -0.075 DATA CS_STAT_INFO N RMS: 3.456 ppm Count: 118 Average Difference: -0.025 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 135 Average Difference: 0.003 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.319 ppm Count: 118 Average Difference: -0.014 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 125 Average Difference: -0.063 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.886 ppm Count: 112 Average Difference: -0.344 +/- 1.862 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 119 Average Difference: -0.092 +/- 0.572 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.401 0.169 RESID 2 (R): C 175.840 175.840 176.549 -0.709 RESID 2 (R): CA 56.490 56.490 56.020 0.470 RESID 2 (R): CB 31.020 31.020 30.783 0.237 RESID 3 (G): N 110.530 110.530 110.726 -0.196 RESID 3 (G): C 174.000 174.000 174.762 -0.762 RESID 3 (G): CA 45.310 45.310 44.735 0.575 RESID 3 (G): H 8.400 8.400 8.595 -0.195 RESID 4 (S): N 115.580 115.580 116.069 -0.489 RESID 4 (S): HA 4.470 4.470 4.440 0.030 RESID 4 (S): C 174.190 174.190 174.164 0.026 RESID 4 (S): CA 58.360 58.360 58.547 -0.187 RESID 4 (S): CB 63.590 63.590 63.589 0.001 RESID 4 (S): H 8.240 8.240 7.796 0.444 RESID 5 (H): N 123.780 123.780 124.688 -0.908 RESID 5 (H): HA 4.540 4.540 4.672 -0.132 RESID 5 (H): C 174.710 174.710 173.602 1.108 RESID 5 (H): CA 54.660 54.660 55.772 -1.112 RESID 5 (H): CB 29.550 29.550 30.137 -0.587 RESID 5 (H): H 8.450 8.450 8.664 -0.214 RESID 6 (H): N 119.890 119.890 120.190 -0.300 RESID 6 (H): HA 4.570 4.570 4.636 -0.066 RESID 6 (H): C 172.650 172.650 173.835 -1.185 RESID 6 (H): CA 55.410 55.410 56.323 -0.913 RESID 6 (H): CB 30.950 30.950 31.034 -0.084 RESID 6 (H): H 8.130 8.130 8.045 0.085 RESID 7 (H): N 128.890 128.890 123.365 5.525 RESID 7 (H): HA 4.040 4.040 4.958 -0.918 RESID 7 (H): CA 59.230 59.230 55.942 3.288 RESID 7 (H): CB 38.450 38.450 31.099 7.351 RESID 7 (H): H 8.570 8.570 8.217 0.353 RESID 8 (H): N 130.460 130.460 123.883 6.577 RESID 8 (H): HA 4.420 4.420 4.765 -0.345 RESID 8 (H): CA 54.120 54.120 56.577 -2.457 RESID 8 (H): CB 43.240 43.240 29.962 13.278 RESID 8 (H): H 7.940 7.940 8.754 -0.814 RESID 9 (H): CA 58.060 58.060 55.472 2.588 RESID 9 (H): CB 29.560 29.560 31.862 -2.302 RESID 9 (H): H 8.830 8.830 8.725 0.105 RESID 10 (H): N 123.950 123.950 119.159 4.791 RESID 10 (H): HA 3.800 3.800 4.444 -0.644 RESID 10 (H): CB 26.500 26.500 29.116 -2.616 RESID 10 (H): H 8.480 8.480 8.593 -0.113 RESID 11 (G): N 109.900 109.900 110.017 -0.117 RESID 11 (G): CA 43.190 43.190 45.287 -2.097 RESID 11 (G): H 8.330 8.330 8.504 -0.174 RESID 12 (S): N 107.110 107.110 114.859 -7.749 RESID 12 (S): HA 4.450 4.450 4.567 -0.117 RESID 12 (S): C 173.400 173.400 174.502 -1.102 RESID 12 (S): CA 58.420 58.420 58.649 -0.229 RESID 12 (S): CB 64.010 64.010 64.088 -0.078 RESID 12 (S): H 7.370 7.370 8.052 -0.682 RESID 13 (E): N 121.580 121.580 122.198 -0.618 RESID 13 (E): HA 4.390 4.390 4.780 -0.390 RESID 13 (E): C 176.310 176.310 174.164 2.146 RESID 13 (E): CA 54.240 54.240 54.884 -0.644 RESID 13 (E): CB 30.670 30.670 31.539 -0.869 RESID 13 (E): H 8.170 8.170 8.160 0.010 RESID 14 (P): HA 4.450 4.450 4.819 -0.369 RESID 14 (P): C 177.020 177.020 176.864 0.156 RESID 14 (P): CA 63.150 63.150 62.865 0.285 RESID 14 (P): CB 32.210 32.210 30.983 1.227 RESID 15 (T): N 114.110 114.110 117.433 -3.323 RESID 15 (T): HA 4.350 4.350 4.407 -0.057 RESID 15 (T): C 174.550 174.550 175.211 -0.661 RESID 15 (T): CA 62.280 62.280 61.078 1.202 RESID 15 (T): CB 70.200 70.200 69.329 0.871 RESID 15 (T): H 8.230 8.230 8.186 0.044 RESID 16 (T): N 119.460 119.460 117.594 1.866 RESID 16 (T): HA 4.590 4.590 4.560 0.030 RESID 16 (T): C 172.650 172.650 173.344 -0.694 RESID 16 (T): CA 60.210 60.210 61.445 -1.235 RESID 16 (T): CB 69.980 69.980 67.848 2.132 RESID 16 (T): H 8.150 8.150 8.313 -0.163 RESID 17 (P): HA 4.540 4.540 4.739 -0.199 RESID 17 (P): CA 63.100 63.100 62.515 0.585 RESID 17 (P): CB 32.440 32.440 32.373 0.067 RESID 18 (T): N 112.340 112.340 114.455 -2.115 RESID 18 (T): HA 4.350 4.350 4.403 -0.053 RESID 18 (T): C 174.900 174.900 174.102 0.798 RESID 18 (T): CA 62.010 62.010 62.690 -0.680 RESID 18 (T): CB 69.670 69.670 69.029 0.641 RESID 18 (T): H 8.420 8.420 8.156 0.264 RESID 19 (T): N 115.300 115.300 116.445 -1.145 RESID 19 (T): HA 4.090 4.090 4.379 -0.289 RESID 19 (T): C 173.910 173.910 173.393 0.517 RESID 19 (T): CA 63.020 63.020 62.156 0.864 RESID 19 (T): CB 69.880 69.880 68.434 1.446 RESID 19 (T): H 7.690 7.690 7.771 -0.081 RESID 20 (N): N 120.260 120.260 122.068 -1.808 RESID 20 (N): HA 4.720 4.720 4.626 0.094 RESID 20 (N): C 175.030 175.030 173.337 1.693 RESID 20 (N): CA 53.510 53.510 52.805 0.705 RESID 20 (N): CB 38.600 38.600 39.510 -0.910 RESID 20 (N): H 8.570 8.570 7.844 0.726 RESID 21 (L): N 122.510 122.510 119.253 3.257 RESID 21 (L): HA 4.360 4.360 4.077 0.283 RESID 21 (L): C 176.750 176.750 176.610 0.140 RESID 21 (L): CA 55.600 55.600 55.118 0.482 RESID 21 (L): CB 42.160 42.160 39.750 2.410 RESID 21 (L): H 7.910 7.910 8.456 -0.546 RESID 22 (K): N 123.610 123.610 117.949 5.661 RESID 22 (K): HA 3.810 3.810 3.878 -0.068 RESID 22 (K): C 173.740 173.740 176.787 -3.047 RESID 22 (K): CA 56.600 56.600 56.309 0.291 RESID 22 (K): CB 32.610 32.610 33.291 -0.681 RESID 22 (K): H 8.790 8.790 6.911 1.879 RESID 23 (I): N 124.910 124.910 118.895 6.015 RESID 23 (I): HA 3.960 3.960 4.191 -0.231 RESID 23 (I): C 175.290 175.290 176.058 -0.768 RESID 23 (I): CA 61.340 61.340 62.335 -0.995 RESID 23 (I): CB 39.240 39.240 39.137 0.103 RESID 23 (I): H 7.660 7.660 8.235 -0.575 RESID 24 (Y): N 129.350 129.350 126.421 2.929 RESID 24 (Y): HA 4.410 4.410 4.402 0.008 RESID 24 (Y): C 173.860 173.860 174.637 -0.777 RESID 24 (Y): CA 56.880 56.880 56.671 0.209 RESID 24 (Y): CB 41.530 41.530 41.208 0.322 RESID 24 (Y): H 9.160 9.160 8.811 0.349 RESID 25 (K): N 120.450 120.450 120.778 -0.328 RESID 25 (K): HA 4.530 4.530 4.928 -0.398 RESID 25 (K): C 177.150 177.150 176.423 0.727 RESID 25 (K): CA 55.590 55.590 54.648 0.943 RESID 25 (K): CB 34.410 34.410 32.934 1.476 RESID 25 (K): H 8.750 8.750 8.566 0.184 RESID 26 (V): N 123.580 123.580 126.596 -3.016 RESID 26 (V): HA 4.070 4.070 4.121 -0.051 RESID 26 (V): C 175.100 175.100 175.715 -0.615 RESID 26 (V): CA 61.560 61.560 63.001 -1.441 RESID 26 (V): CB 30.310 30.310 30.121 0.189 RESID 26 (V): H 8.820 8.820 8.665 0.155 RESID 27 (D): N 130.620 130.620 125.848 4.772 RESID 27 (D): HA 4.620 4.620 4.597 0.023 RESID 27 (D): C 177.130 177.130 175.937 1.193 RESID 27 (D): CA 58.320 58.320 56.481 1.839 RESID 27 (D): CB 41.760 41.760 41.907 -0.147 RESID 27 (D): H 8.460 8.460 8.982 -0.522 RESID 28 (D): N 112.900 112.900 118.595 -5.695 RESID 28 (D): HA 4.690 4.690 4.754 -0.064 RESID 28 (D): C 173.040 173.040 174.103 -1.063 RESID 28 (D): CA 53.900 53.900 54.337 -0.437 RESID 28 (D): CB 43.550 43.550 42.724 0.827 RESID 28 (D): H 8.070 8.070 8.215 -0.145 RESID 29 (L): N 127.160 127.160 122.711 4.449 RESID 29 (L): HA 5.600 5.600 5.122 0.478 RESID 29 (L): C 174.780 174.780 173.977 0.803 RESID 29 (L): CA 54.520 54.520 53.472 1.048 RESID 29 (L): CB 46.290 46.290 45.657 0.633 RESID 29 (L): H 8.950 8.950 8.018 0.932 RESID 30 (Q): N 124.510 124.510 121.633 2.877 RESID 30 (Q): HA 4.520 4.520 4.775 -0.255 RESID 30 (Q): C 172.450 172.450 174.429 -1.979 RESID 30 (Q): CA 54.070 54.070 53.962 0.109 RESID 30 (Q): CB 32.960 32.960 33.028 -0.068 RESID 30 (Q): H 8.730 8.730 8.479 0.251 RESID 31 (K): N 125.880 125.880 123.058 2.822 RESID 31 (K): HA 3.810 3.810 3.755 0.055 RESID 31 (K): C 174.780 174.780 175.324 -0.544 RESID 31 (K): CA 54.820 54.820 55.619 -0.799 RESID 31 (K): CB 30.400 30.400 30.858 -0.458 RESID 31 (K): H 8.230 8.230 8.545 -0.315 RESID 32 (I): N 129.880 129.880 124.972 4.908 RESID 32 (I): HA 3.960 3.960 3.968 -0.008 RESID 32 (I): C 176.000 176.000 175.450 0.550 RESID 32 (I): CA 58.680 58.680 60.191 -1.511 RESID 32 (I): CB 38.260 38.260 39.620 -1.359 RESID 32 (I): H 8.320 8.320 8.322 -0.002 RESID 33 (N): N 125.870 125.870 125.480 0.390 RESID 33 (N): HA 4.250 4.250 4.368 -0.118 RESID 33 (N): C 175.150 175.150 175.441 -0.291 RESID 33 (N): CA 53.940 53.940 53.935 0.005 RESID 33 (N): CB 37.290 37.290 37.610 -0.320 RESID 33 (N): H 9.200 9.200 9.356 -0.156 RESID 34 (G): N 101.690 101.690 101.533 0.157 RESID 34 (G): C 173.190 173.190 173.360 -0.170 RESID 34 (G): CA 45.130 45.130 45.339 -0.209 RESID 34 (G): H 8.270 8.270 8.393 -0.123 RESID 35 (I): N 119.020 119.020 116.094 2.926 RESID 35 (I): HA 4.360 4.360 4.280 0.080 RESID 35 (I): C 175.310 175.310 174.825 0.485 RESID 35 (I): CA 58.830 58.830 59.039 -0.209 RESID 35 (I): CB 41.420 41.420 40.806 0.614 RESID 35 (I): H 7.400 7.400 7.410 -0.010 RESID 36 (W): N 126.170 126.170 126.089 0.081 RESID 36 (W): HA 4.520 4.520 4.568 -0.048 RESID 36 (W): C 176.300 176.300 175.905 0.395 RESID 36 (W): CA 58.320 58.320 58.186 0.134 RESID 36 (W): CB 29.520 29.520 29.763 -0.243 RESID 36 (W): H 8.880 8.880 8.469 0.411 RESID 37 (Q): N 123.140 123.140 122.598 0.542 RESID 37 (Q): HA 5.280 5.280 5.529 -0.249 RESID 37 (Q): C 173.780 173.780 174.566 -0.786 RESID 37 (Q): CA 55.150 55.150 53.639 1.511 RESID 37 (Q): CB 34.730 34.730 33.258 1.472 RESID 37 (Q): H 9.370 9.370 9.190 0.180 RESID 38 (V): N 118.650 118.650 123.419 -4.769 RESID 38 (V): HA 4.830 4.830 4.357 0.473 RESID 38 (V): C 175.820 175.820 174.644 1.176 RESID 38 (V): CA 60.830 60.830 60.773 0.058 RESID 38 (V): CB 35.390 35.390 33.997 1.393 RESID 38 (V): H 10.060 10.060 9.061 0.999 RESID 39 (R): N 127.970 127.970 122.303 5.667 RESID 39 (R): HA 4.510 4.510 4.624 -0.114 RESID 39 (R): C 173.890 173.890 173.877 0.013 RESID 39 (R): CA 53.810 53.810 55.379 -1.569 RESID 39 (R): CB 32.780 32.780 34.890 -2.110 RESID 39 (R): H 8.590 8.590 8.618 -0.028 RESID 40 (N): N 124.980 124.980 120.492 4.488 RESID 40 (N): HA 5.480 5.480 5.450 0.030 RESID 40 (N): C 173.600 173.600 175.626 -2.026 RESID 40 (N): CA 53.130 53.130 51.336 1.794 RESID 40 (N): CB 42.890 42.890 41.083 1.807 RESID 40 (N): H 8.050 8.050 8.384 -0.334 RESID 41 (N): N 125.110 125.110 117.850 7.260 RESID 41 (N): HA 4.570 4.570 4.618 -0.048 RESID 41 (N): C 176.620 176.620 175.945 0.675 RESID 41 (N): CA 54.320 54.320 55.634 -1.314 RESID 41 (N): CB 37.660 37.660 38.362 -0.702 RESID 41 (N): H 9.970 9.970 9.284 0.686 RESID 42 (I): N 122.320 122.320 118.161 4.159 RESID 42 (I): HA 4.090 4.090 3.912 0.178 RESID 42 (I): C 178.500 178.500 176.580 1.920 RESID 42 (I): CA 62.650 62.650 63.870 -1.220 RESID 42 (I): CB 36.470 36.470 38.117 -1.647 RESID 42 (I): H 7.590 7.590 7.958 -0.368 RESID 43 (L): N 119.700 119.700 116.316 3.384 RESID 43 (L): HA 4.400 4.400 4.534 -0.134 RESID 43 (L): C 177.460 177.460 176.208 1.252 RESID 43 (L): CA 56.470 56.470 54.560 1.910 RESID 43 (L): CB 43.510 43.510 41.440 2.070 RESID 43 (L): H 9.020 9.020 7.615 1.405 RESID 44 (V): N 115.440 115.440 116.562 -1.122 RESID 44 (V): HA 4.850 4.850 4.562 0.288 RESID 44 (V): C 172.540 172.540 173.316 -0.776 RESID 44 (V): CA 59.450 59.450 60.183 -0.733 RESID 44 (V): CB 31.060 31.060 31.854 -0.794 RESID 44 (V): H 7.760 7.760 8.221 -0.461 RESID 45 (P): HA 4.790 4.790 4.295 0.495 RESID 45 (P): C 176.850 176.850 176.806 0.044 RESID 45 (P): CA 64.670 64.670 65.303 -0.633 RESID 45 (P): CB 33.310 33.310 32.148 1.162 RESID 46 (T): N 108.030 108.030 110.494 -2.464 RESID 46 (T): HA 4.510 4.510 4.353 0.157 RESID 46 (T): C 171.200 171.200 172.760 -1.560 RESID 46 (T): CA 60.220 60.220 61.922 -1.702 RESID 46 (T): CB 70.000 70.000 69.361 0.639 RESID 46 (T): H 7.180 7.180 7.712 -0.532 RESID 47 (D): N 118.480 118.480 121.607 -3.127 RESID 47 (D): HA 4.120 4.120 4.427 -0.307 RESID 47 (D): C 173.890 173.890 174.854 -0.964 RESID 47 (D): CA 55.230 55.230 55.169 0.061 RESID 47 (D): CB 39.680 39.680 39.595 0.085 RESID 47 (D): H 8.260 8.260 8.643 -0.383 RESID 48 (F): N 117.980 117.980 120.938 -2.958 RESID 48 (F): HA 3.990 3.990 4.872 -0.882 RESID 48 (F): C 176.880 176.880 176.874 0.006 RESID 48 (F): CA 59.790 59.790 55.641 4.149 RESID 48 (F): CB 39.890 39.890 39.502 0.389 RESID 48 (F): H 8.050 8.050 8.182 -0.132 RESID 49 (T): N 121.120 121.120 124.532 -3.412 RESID 49 (T): HA 4.110 4.110 3.979 0.131 RESID 49 (T): C 172.950 172.950 175.735 -2.785 RESID 49 (T): CA 59.590 59.590 63.819 -4.229 RESID 49 (T): CB 71.770 71.770 67.546 4.224 RESID 49 (T): H 8.620 8.620 8.496 0.124 RESID 50 (W): N 123.660 123.660 126.736 -3.076 RESID 50 (W): HA 3.700 3.700 4.608 -0.908 RESID 50 (W): C 179.180 179.180 178.616 0.564 RESID 50 (W): CA 60.440 60.440 58.200 2.240 RESID 50 (W): CB 28.890 28.890 28.613 0.277 RESID 50 (W): H 7.800 7.800 8.634 -0.834 RESID 51 (V): N 114.510 114.510 117.609 -3.099 RESID 51 (V): HA 3.940 3.940 3.729 0.211 RESID 51 (V): C 176.530 176.530 176.600 -0.070 RESID 51 (V): CA 65.080 65.080 65.046 0.034 RESID 51 (V): CB 31.600 31.600 31.997 -0.397 RESID 51 (V): H 7.870 7.870 7.570 0.300 RESID 52 (D): N 115.610 115.610 114.174 1.436 RESID 52 (D): HA 5.010 5.010 4.798 0.212 RESID 52 (D): C 176.580 176.580 176.381 0.199 RESID 52 (D): CA 55.800 55.800 54.848 0.952 RESID 52 (D): CB 42.060 42.060 41.915 0.145 RESID 52 (D): H 7.060 7.060 7.989 -0.929 RESID 53 (N): N 113.040 113.040 118.657 -5.617 RESID 53 (N): HA 5.310 5.310 4.890 0.420 RESID 53 (N): C 173.580 173.580 174.525 -0.945 RESID 53 (N): CA 53.600 53.600 53.786 -0.187 RESID 53 (N): CB 43.410 43.410 39.561 3.849 RESID 53 (N): H 7.810 7.810 8.409 -0.599 RESID 54 (G): N 106.530 106.530 106.508 0.022 RESID 54 (G): C 172.380 172.380 172.947 -0.567 RESID 54 (G): CA 45.590 45.590 43.928 1.662 RESID 54 (G): H 7.930 7.930 7.504 0.426 RESID 55 (I): N 123.850 123.850 121.217 2.633 RESID 55 (I): HA 3.790 3.790 4.039 -0.249 RESID 55 (I): C 175.660 175.660 174.556 1.104 RESID 55 (I): CA 60.120 60.120 60.285 -0.165 RESID 55 (I): CB 41.400 41.400 39.656 1.744 RESID 55 (I): H 8.220 8.220 7.628 0.592 RESID 56 (A): N 131.750 131.750 132.241 -0.491 RESID 56 (A): HA 4.300 4.300 4.621 -0.321 RESID 56 (A): C 178.060 178.060 178.022 0.038 RESID 56 (A): CA 53.450 53.450 51.042 2.408 RESID 56 (A): CB 16.860 16.860 17.712 -0.852 RESID 56 (A): H 9.150 9.150 8.549 0.601 RESID 57 (A): N 126.710 126.710 129.602 -2.892 RESID 57 (A): HA 3.630 3.630 3.764 -0.134 RESID 57 (A): C 179.270 179.270 179.736 -0.466 RESID 57 (A): CA 54.150 54.150 55.143 -0.993 RESID 57 (A): CB 18.810 18.810 18.202 0.608 RESID 57 (A): H 8.680 8.680 8.535 0.145 RESID 58 (D): N 113.610 113.610 117.557 -3.947 RESID 58 (D): HA 4.490 4.490 4.400 0.090 RESID 58 (D): C 177.150 177.150 177.458 -0.308 RESID 58 (D): CA 55.870 55.870 56.823 -0.953 RESID 58 (D): CB 41.080 41.080 40.699 0.382 RESID 58 (D): H 8.550 8.550 8.136 0.414 RESID 59 (D): N 117.640 117.640 116.935 0.705 RESID 59 (D): HA 5.100 5.100 4.633 0.467 RESID 59 (D): C 174.140 174.140 177.057 -2.917 RESID 59 (D): CA 55.140 55.140 56.654 -1.514 RESID 59 (D): CB 42.180 42.180 41.600 0.580 RESID 59 (D): H 8.020 8.020 8.585 -0.565 RESID 60 (V): N 111.100 111.100 115.098 -3.998 RESID 60 (V): HA 5.180 5.180 4.750 0.430 RESID 60 (V): C 174.650 174.650 175.172 -0.522 RESID 60 (V): CA 58.450 58.450 59.964 -1.514 RESID 60 (V): CB 32.910 32.910 34.211 -1.301 RESID 60 (V): H 7.560 7.560 7.620 -0.060 RESID 61 (I): N 121.460 121.460 116.128 5.332 RESID 61 (I): HA 4.380 4.380 4.533 -0.153 RESID 61 (I): C 175.710 175.710 174.827 0.883 RESID 61 (I): CA 60.090 60.090 60.185 -0.095 RESID 61 (I): CB 41.480 41.480 39.468 2.012 RESID 61 (I): H 9.270 9.270 8.882 0.388 RESID 62 (E): N 128.490 128.490 127.567 0.923 RESID 62 (E): HA 4.640 4.640 4.540 0.100 RESID 62 (E): C 176.780 176.780 174.864 1.916 RESID 62 (E): CA 57.510 57.510 56.771 0.739 RESID 62 (E): CB 28.230 28.230 30.383 -2.153 RESID 62 (E): H 9.620 9.620 8.785 0.835 RESID 63 (V): N 119.970 119.970 118.515 1.455 RESID 63 (V): HA 5.400 5.400 5.234 0.166 RESID 63 (V): C 176.200 176.200 176.367 -0.167 RESID 63 (V): CA 58.650 58.650 59.097 -0.447 RESID 63 (V): CB 37.770 37.770 35.620 2.150 RESID 63 (V): H 8.070 8.070 8.359 -0.289 RESID 64 (T): N 110.100 110.100 112.067 -1.967 RESID 64 (T): HA 4.570 4.570 4.617 -0.047 RESID 64 (T): C 176.510 176.510 175.719 0.791 RESID 64 (T): CA 60.820 60.820 60.696 0.124 RESID 64 (T): CB 71.530 71.530 70.683 0.847 RESID 64 (T): H 8.710 8.710 8.542 0.168 RESID 65 (S): N 113.360 113.360 116.861 -3.501 RESID 65 (S): HA 2.740 2.740 3.480 -0.740 RESID 65 (S): C 174.300 174.300 175.128 -0.828 RESID 65 (S): CA 60.740 60.740 61.477 -0.737 RESID 65 (S): CB 62.190 62.190 62.603 -0.413 RESID 65 (S): H 8.870 8.870 8.724 0.146 RESID 66 (N): N 115.500 115.500 116.589 -1.089 RESID 66 (N): HA 4.720 4.720 4.621 0.099 RESID 66 (N): C 176.610 176.610 175.662 0.948 RESID 66 (N): CA 51.840 51.840 53.706 -1.866 RESID 66 (N): CB 38.830 38.830 39.054 -0.224 RESID 66 (N): H 7.370 7.370 7.426 -0.056 RESID 67 (G): N 108.580 108.580 107.335 1.245 RESID 67 (G): C 173.180 173.180 174.303 -1.123 RESID 67 (G): CA 45.540 45.540 44.961 0.579 RESID 67 (G): H 8.210 8.210 8.377 -0.167 RESID 68 (T): N 117.050 117.050 117.192 -0.142 RESID 68 (T): HA 4.150 4.150 4.120 0.030 RESID 68 (T): C 174.050 174.050 174.371 -0.321 RESID 68 (T): CA 62.760 62.760 63.183 -0.423 RESID 68 (T): CB 69.380 69.380 69.191 0.189 RESID 68 (T): H 7.410 7.410 7.497 -0.087 RESID 69 (R): N 126.830 126.830 129.145 -2.315 RESID 69 (R): HA 4.560 4.560 4.248 0.312 RESID 69 (R): C 177.270 177.270 176.737 0.533 RESID 69 (R): CA 57.350 57.350 56.579 0.771 RESID 69 (R): CB 30.630 30.630 30.337 0.293 RESID 69 (R): H 8.840 8.840 8.814 0.026 RESID 70 (T): N 116.650 116.650 120.212 -3.562 RESID 70 (T): HA 4.430 4.430 4.495 -0.065 RESID 70 (T): C 175.990 175.990 175.176 0.814 RESID 70 (T): CA 61.010 61.010 61.978 -0.968 RESID 70 (T): CB 68.980 68.980 68.478 0.502 RESID 70 (T): H 7.630 7.630 8.784 -1.154 RESID 71 (S): N 109.900 109.900 121.391 -11.491 RESID 71 (S): HA 4.320 4.320 4.251 0.069 RESID 71 (S): CA 60.500 60.500 60.455 0.045 RESID 71 (S): CB 63.200 63.200 62.972 0.228 RESID 71 (S): H 8.330 8.330 8.272 0.058 RESID 72 (D): N 118.010 118.010 119.559 -1.549 RESID 72 (D): HA 4.470 4.470 4.457 0.013 RESID 72 (D): C 175.750 175.750 176.503 -0.753 RESID 72 (D): CA 55.190 55.190 55.667 -0.477 RESID 72 (D): CB 40.340 40.340 40.729 -0.389 RESID 72 (D): H 8.440 8.440 7.972 0.468 RESID 73 (Q): N 113.130 113.130 114.319 -1.189 RESID 73 (Q): HA 3.670 3.670 3.921 -0.251 RESID 73 (Q): C 174.180 174.180 174.191 -0.011 RESID 73 (Q): CA 55.510 55.510 57.077 -1.567 RESID 73 (Q): CB 27.660 27.660 27.994 -0.334 RESID 73 (Q): H 7.670 7.670 7.687 -0.017 RESID 74 (V): N 121.780 121.780 118.947 2.833 RESID 74 (V): HA 4.020 4.020 4.171 -0.151 RESID 74 (V): C 174.740 174.740 174.904 -0.164 RESID 74 (V): CA 61.210 61.210 61.445 -0.235 RESID 74 (V): CB 32.290 32.290 32.239 0.051 RESID 74 (V): H 7.790 7.790 7.907 -0.117 RESID 75 (L): N 125.800 125.800 129.371 -3.571 RESID 75 (L): HA 4.090 4.090 4.616 -0.526 RESID 75 (L): C 174.590 174.590 176.075 -1.485 RESID 75 (L): CA 55.410 55.410 54.703 0.707 RESID 75 (L): CB 42.330 42.330 43.267 -0.937 RESID 75 (L): H 8.020 8.020 8.331 -0.311 RESID 76 (Q): N 117.490 117.490 120.064 -2.574 RESID 76 (Q): HA 4.380 4.380 4.387 -0.007 RESID 76 (Q): C 175.050 175.050 173.701 1.349 RESID 76 (Q): CA 53.600 53.600 54.520 -0.920 RESID 76 (Q): CB 33.120 33.120 32.327 0.793 RESID 76 (Q): H 8.090 8.090 8.840 -0.750 RESID 77 (K): N 123.330 123.330 121.326 2.004 RESID 77 (K): HA 3.770 3.770 4.204 -0.434 RESID 77 (K): C 177.540 177.540 176.518 1.022 RESID 77 (K): CA 58.840 58.840 56.246 2.594 RESID 77 (K): CB 32.130 32.130 32.603 -0.473 RESID 77 (K): H 8.870 8.870 8.359 0.511 RESID 78 (G): N 116.160 116.160 111.352 4.808 RESID 78 (G): C 174.250 174.250 173.220 1.030 RESID 78 (G): CA 45.260 45.260 44.758 0.502 RESID 78 (G): H 9.060 9.060 8.943 0.117 RESID 79 (G): N 108.190 108.190 107.047 1.143 RESID 79 (G): C 171.140 171.140 171.920 -0.780 RESID 79 (G): CA 43.680 43.680 44.693 -1.013 RESID 79 (G): H 8.110 8.110 7.576 0.534 RESID 80 (Y): N 116.010 116.010 117.097 -1.087 RESID 80 (Y): HA 5.600 5.600 5.429 0.171 RESID 80 (Y): C 174.890 174.890 174.517 0.373 RESID 80 (Y): CA 56.970 56.970 56.542 0.428 RESID 80 (Y): CB 42.280 42.280 42.712 -0.431 RESID 80 (Y): H 8.470 8.470 8.084 0.386 RESID 81 (F): N 115.770 115.770 113.283 2.487 RESID 81 (F): HA 5.880 5.880 4.963 0.917 RESID 81 (F): C 173.010 173.010 172.837 0.173 RESID 81 (F): CA 56.340 56.340 56.068 0.272 RESID 81 (F): CB 42.130 42.130 40.812 1.318 RESID 81 (F): H 9.680 9.680 8.163 1.517 RESID 82 (V): N 110.500 110.500 119.142 -8.642 RESID 82 (V): HA 5.060 5.060 4.266 0.794 RESID 82 (V): C 176.210 176.210 174.681 1.529 RESID 82 (V): CA 58.540 58.540 60.602 -2.062 RESID 82 (V): CB 33.400 33.400 36.186 -2.786 RESID 82 (V): H 9.010 9.010 8.857 0.153 RESID 83 (I): N 125.530 125.530 127.600 -2.070 RESID 83 (I): HA 4.030 4.030 4.087 -0.057 RESID 83 (I): C 174.020 174.020 174.938 -0.918 RESID 83 (I): CA 61.270 61.270 59.748 1.522 RESID 83 (I): CB 38.220 38.220 36.949 1.271 RESID 83 (I): H 9.480 9.480 8.566 0.914 RESID 84 (N): N 121.670 121.670 127.253 -5.583 RESID 84 (N): HA 4.580 4.580 4.640 -0.060 RESID 84 (N): C 178.640 178.640 174.496 4.144 RESID 84 (N): CA 50.570 50.570 52.210 -1.640 RESID 84 (N): CB 39.030 39.030 39.682 -0.652 RESID 84 (N): H 7.860 7.860 8.343 -0.483 RESID 85 (P): HA 4.140 4.140 4.295 -0.155 RESID 85 (P): CA 64.960 64.960 64.657 0.303 RESID 85 (P): CB 32.810 32.810 32.046 0.764 RESID 86 (N): N 112.680 112.680 116.949 -4.269 RESID 86 (N): HA 4.490 4.490 4.442 0.048 RESID 86 (N): C 175.950 175.950 175.739 0.211 RESID 86 (N): CA 54.510 54.510 55.526 -1.016 RESID 86 (N): CB 37.520 37.520 38.429 -0.909 RESID 86 (N): H 7.970 7.970 7.745 0.225 RESID 87 (N): N 118.580 118.580 116.290 2.290 RESID 87 (N): HA 5.240 5.240 4.700 0.540 RESID 87 (N): C 174.410 174.410 173.674 0.736 RESID 87 (N): CA 52.740 52.740 53.580 -0.840 RESID 87 (N): CB 37.350 37.350 38.540 -1.190 RESID 87 (N): H 7.990 7.990 8.187 -0.197 RESID 88 (V): N 119.000 119.000 119.182 -0.182 RESID 88 (V): HA 3.930 3.930 3.960 -0.030 RESID 88 (V): C 174.950 174.950 175.960 -1.010 RESID 88 (V): CA 61.720 61.720 62.175 -0.454 RESID 88 (V): CB 31.930 31.930 32.406 -0.476 RESID 88 (V): H 6.950 6.950 7.019 -0.069 RESID 89 (K): N 128.060 128.060 127.703 0.357 RESID 89 (K): HA 4.120 4.120 4.287 -0.167 RESID 89 (K): C 177.740 177.740 176.816 0.924 RESID 89 (K): CA 57.840 57.840 57.273 0.567 RESID 89 (K): CB 32.230 32.230 33.305 -1.075 RESID 89 (K): H 9.020 9.020 9.070 -0.050 RESID 90 (S): N 108.120 108.120 110.419 -2.299 RESID 90 (S): HA 4.380 4.380 4.419 -0.039 RESID 90 (S): C 171.840 171.840 172.230 -0.390 RESID 90 (S): CA 58.100 58.100 57.997 0.103 RESID 90 (S): CB 64.410 64.410 64.243 0.167 RESID 90 (S): H 7.360 7.360 7.759 -0.399 RESID 91 (V): N 121.340 121.340 117.938 3.402 RESID 91 (V): HA 4.200 4.200 4.460 -0.260 RESID 91 (V): C 175.370 175.370 176.030 -0.660 RESID 91 (V): CA 62.370 62.370 60.467 1.903 RESID 91 (V): CB 34.580 34.580 32.890 1.690 RESID 91 (V): H 8.440 8.440 8.183 0.257 RESID 92 (G): N 114.060 114.060 111.630 2.430 RESID 92 (G): C 172.440 172.440 173.764 -1.324 RESID 92 (G): CA 44.790 44.790 42.939 1.851 RESID 92 (G): H 8.460 8.460 7.439 1.021 RESID 93 (T): N 115.520 115.520 115.394 0.126 RESID 93 (T): HA 4.400 4.400 4.418 -0.018 RESID 93 (T): C 180.580 180.580 174.015 6.565 RESID 93 (T): CA 61.190 61.190 61.709 -0.519 RESID 93 (T): CB 70.020 70.020 68.753 1.267 RESID 93 (T): H 8.240 8.240 8.242 -0.002 RESID 94 (P): HA 4.890 4.890 4.925 -0.035 RESID 94 (P): C 176.340 176.340 175.847 0.493 RESID 94 (P): CA 62.680 62.680 62.539 0.141 RESID 94 (P): CB 32.460 32.460 33.067 -0.607 RESID 95 (M): N 121.390 121.390 119.857 1.533 RESID 95 (M): HA 4.850 4.850 4.852 -0.002 RESID 95 (M): C 175.410 175.410 174.944 0.466 RESID 95 (M): CA 53.500 53.500 55.218 -1.718 RESID 95 (M): CB 35.850 35.850 37.000 -1.150 RESID 95 (M): H 9.590 9.590 9.135 0.455 RESID 96 (K): N 124.570 124.570 124.195 0.375 RESID 96 (K): HA 4.530 4.530 4.997 -0.467 RESID 96 (K): C 177.480 177.480 176.391 1.089 RESID 96 (K): CA 56.940 56.940 57.052 -0.112 RESID 96 (K): CB 32.360 32.360 32.744 -0.384 RESID 96 (K): H 8.690 8.690 8.556 0.134 RESID 97 (G): N 113.590 113.590 111.953 1.637 RESID 97 (G): C 173.930 173.930 174.302 -0.372 RESID 97 (G): CA 44.900 44.900 46.046 -1.146 RESID 97 (G): H 8.830 8.830 8.400 0.430 RESID 98 (S): N 122.450 122.450 120.157 2.293 RESID 98 (S): HA 4.250 4.250 3.687 0.563 RESID 98 (S): C 176.210 176.210 174.030 2.180 RESID 98 (S): CA 60.260 60.260 59.272 0.988 RESID 98 (S): CB 62.840 62.840 59.542 3.298 RESID 98 (S): H 8.700 8.700 7.741 0.959 RESID 99 (G): C 174.900 174.900 173.756 1.144 RESID 99 (G): CA 45.980 45.980 45.541 0.439 RESID 100 (G): N 107.440 107.440 107.291 0.149 RESID 100 (G): C 173.860 173.860 174.719 -0.859 RESID 100 (G): CA 45.530 45.530 45.151 0.379 RESID 100 (G): H 8.450 8.450 8.131 0.319 RESID 101 (L): N 120.440 120.440 121.098 -0.658 RESID 101 (L): HA 4.270 4.270 4.757 -0.487 RESID 101 (L): C 175.930 175.930 177.048 -1.118 RESID 101 (L): CA 53.900 53.900 54.582 -0.682 RESID 101 (L): CB 42.700 42.700 42.821 -0.121 RESID 101 (L): H 7.210 7.210 8.094 -0.884 RESID 102 (S): N 115.610 115.610 114.423 1.187 RESID 102 (S): HA 4.860 4.860 5.003 -0.143 RESID 102 (S): C 172.650 172.650 172.879 -0.229 RESID 102 (S): CA 58.380 58.380 58.255 0.125 RESID 102 (S): CB 63.830 63.830 64.000 -0.170 RESID 102 (S): H 7.980 7.980 8.184 -0.204 RESID 103 (W): N 124.520 124.520 125.916 -1.396 RESID 103 (W): HA 5.240 5.240 5.393 -0.153 RESID 103 (W): C 174.480 174.480 175.871 -1.391 RESID 103 (W): CA 55.600 55.600 55.709 -0.109 RESID 103 (W): CB 32.700 32.700 31.221 1.479 RESID 103 (W): H 9.080 9.080 9.266 -0.186 RESID 104 (A): N 124.210 124.210 126.156 -1.946 RESID 104 (A): HA 4.930 4.930 5.132 -0.202 RESID 104 (A): C 175.360 175.360 175.506 -0.146 RESID 104 (A): CA 50.220 50.220 49.864 0.356 RESID 104 (A): CB 23.410 23.410 21.812 1.598 RESID 104 (A): H 9.540 9.540 9.637 -0.097 RESID 105 (Q): N 121.640 121.640 121.109 0.531 RESID 105 (Q): HA 3.520 3.520 2.819 0.701 RESID 105 (Q): C 175.060 175.060 173.943 1.117 RESID 105 (Q): CA 55.990 55.990 54.499 1.491 RESID 105 (Q): CB 28.440 28.440 28.001 0.439 RESID 105 (Q): H 8.650 8.650 7.590 1.060 RESID 106 (V): N 134.440 134.440 126.359 8.081 RESID 106 (V): HA 4.170 4.170 4.252 -0.082 RESID 106 (V): C 173.430 173.430 174.856 -1.426 RESID 106 (V): CA 61.400 61.400 60.874 0.526 RESID 106 (V): CB 32.650 32.650 33.942 -1.292 RESID 106 (V): H 9.640 9.640 8.981 0.659 RESID 107 (N): N 124.880 124.880 125.471 -0.591 RESID 107 (N): HA 5.000 5.000 5.511 -0.511 RESID 107 (N): C 173.740 173.740 174.655 -0.915 RESID 107 (N): CA 52.670 52.670 53.321 -0.651 RESID 107 (N): CB 40.070 40.070 39.115 0.955 RESID 107 (N): H 8.370 8.370 9.017 -0.647 RESID 108 (F): N 125.800 125.800 123.707 2.093 RESID 108 (F): HA 5.640 5.640 5.033 0.607 RESID 108 (F): C 178.770 178.770 177.157 1.613 RESID 108 (F): CA 56.390 56.390 57.117 -0.727 RESID 108 (F): CB 42.970 42.970 40.709 2.261 RESID 108 (F): H 8.960 8.960 9.563 -0.603 RESID 109 (T): N 117.360 117.360 116.127 1.233 RESID 109 (T): HA 3.790 3.790 4.069 -0.279 RESID 109 (T): C 175.700 175.700 176.117 -0.417 RESID 109 (T): CA 67.820 67.820 66.146 1.674 RESID 109 (T): CB 68.940 68.940 68.909 0.031 RESID 109 (T): H 9.240 9.240 8.946 0.294 RESID 110 (T): N 118.050 118.050 114.019 4.031 RESID 110 (T): HA 4.340 4.340 4.304 0.036 RESID 110 (T): C 177.840 177.840 175.852 1.988 RESID 110 (T): CA 65.770 65.770 63.793 1.977 RESID 110 (T): CB 67.450 67.450 69.572 -2.122 RESID 110 (T): H 9.380 9.380 7.974 1.406 RESID 111 (G): N 108.830 108.830 108.063 0.767 RESID 111 (G): C 173.940 173.940 175.012 -1.072 RESID 111 (G): CA 45.890 45.890 45.149 0.741 RESID 111 (G): H 9.040 9.040 9.016 0.024 RESID 112 (G): N 108.120 108.120 110.226 -2.106 RESID 112 (G): C 174.320 174.320 173.872 0.448 RESID 112 (G): CA 45.390 45.390 45.875 -0.485 RESID 112 (G): H 7.640 7.640 7.946 -0.306 RESID 113 (N): N 121.330 121.330 123.630 -2.300 RESID 113 (N): HA 5.290 5.290 5.062 0.228 RESID 113 (N): C 175.370 175.370 174.631 0.739 RESID 113 (N): CA 53.400 53.400 52.847 0.553 RESID 113 (N): CB 39.290 39.290 39.574 -0.284 RESID 113 (N): H 8.430 8.430 8.243 0.187 RESID 114 (V): N 126.640 126.640 120.758 5.882 RESID 114 (V): HA 4.350 4.350 4.522 -0.172 RESID 114 (V): C 175.300 175.300 174.408 0.892 RESID 114 (V): CA 61.610 61.610 60.749 0.861 RESID 114 (V): CB 37.570 37.570 32.945 4.625 RESID 114 (V): H 9.310 9.310 8.863 0.447 RESID 115 (W): N 127.620 127.620 128.580 -0.960 RESID 115 (W): HA 5.280 5.280 5.739 -0.459 RESID 115 (W): C 176.020 176.020 175.676 0.344 RESID 115 (W): CA 57.270 57.270 56.639 0.631 RESID 115 (W): CB 30.370 30.370 31.368 -0.998 RESID 115 (W): H 8.960 8.960 8.787 0.173 RESID 116 (L): N 120.190 120.190 119.312 0.878 RESID 116 (L): HA 5.420 5.420 5.228 0.192 RESID 116 (L): C 176.020 176.020 175.140 0.880 RESID 116 (L): CA 53.430 53.430 54.210 -0.780 RESID 116 (L): CB 47.790 47.790 47.809 -0.019 RESID 116 (L): H 8.990 8.990 8.982 0.008 RESID 117 (N): N 122.690 122.690 122.249 0.441 RESID 117 (N): HA 4.780 4.780 4.058 0.722 RESID 117 (N): C 172.110 172.110 175.174 -3.064 RESID 117 (N): CA 52.030 52.030 53.257 -1.227 RESID 117 (N): CB 37.670 37.670 37.268 0.402 RESID 117 (N): H 9.480 9.480 8.509 0.971 RESID 118 (T): N 118.760 118.760 120.128 -1.368 RESID 118 (T): HA 4.620 4.620 4.291 0.329 RESID 118 (T): C 171.210 171.210 175.898 -4.688 RESID 118 (T): CA 60.300 60.300 62.811 -2.511 RESID 118 (T): CB 68.990 68.990 68.407 0.583 RESID 118 (T): H 7.690 7.690 8.334 -0.644 RESID 119 (T): N 107.870 107.870 116.216 -8.346 RESID 119 (T): HA 4.520 4.520 4.221 0.299 RESID 119 (T): C 175.300 175.300 173.870 1.430 RESID 119 (T): CA 61.620 61.620 62.975 -1.355 RESID 119 (T): CB 70.030 70.030 67.085 2.946 RESID 119 (T): H 7.170 7.170 7.860 -0.690 RESID 120 (S): N 113.350 113.350 114.862 -1.512 RESID 120 (S): HA 4.500 4.500 4.523 -0.023 RESID 120 (S): C 173.070 173.070 172.851 0.219 RESID 120 (S): CA 57.940 57.940 57.724 0.216 RESID 120 (S): CB 64.760 64.760 65.208 -0.448 RESID 120 (S): H 7.780 7.780 7.663 0.117 RESID 121 (K): N 122.310 122.310 124.475 -2.165 RESID 121 (K): HA 3.810 3.810 4.096 -0.286 RESID 121 (K): C 176.940 176.940 176.751 0.189 RESID 121 (K): CA 60.990 60.990 59.036 1.954 RESID 121 (K): CB 32.330 32.330 32.658 -0.328 RESID 121 (K): H 9.270 9.270 8.602 0.668 RESID 122 (D): N 117.930 117.930 118.363 -0.433 RESID 122 (D): HA 4.650 4.650 4.456 0.194 RESID 122 (D): C 179.240 179.240 177.847 1.393 RESID 122 (D): CA 57.300 57.300 56.486 0.814 RESID 122 (D): CB 40.440 40.440 39.893 0.547 RESID 122 (D): H 8.490 8.490 8.706 -0.216 RESID 123 (N): N 121.460 121.460 118.681 2.779 RESID 123 (N): HA 4.500 4.500 4.383 0.117 RESID 123 (N): C 175.710 175.710 176.913 -1.203 RESID 123 (N): CA 57.810 57.810 56.229 1.581 RESID 123 (N): CB 40.880 40.880 38.537 2.343 RESID 123 (N): H 8.300 8.300 7.481 0.819 RESID 124 (L): N 122.160 122.160 119.654 2.506 RESID 124 (L): HA 3.990 3.990 4.618 -0.628 RESID 124 (L): C 178.060 178.060 179.561 -1.501 RESID 124 (L): CA 58.290 58.290 57.089 1.201 RESID 124 (L): CB 42.380 42.380 40.586 1.794 RESID 124 (L): H 8.080 8.080 7.510 0.570 RESID 125 (L): N 113.300 113.300 116.336 -3.036 RESID 125 (L): HA 4.000 4.000 4.069 -0.069 RESID 125 (L): C 178.380 178.380 179.499 -1.119 RESID 125 (L): CA 57.410 57.410 58.716 -1.306 RESID 125 (L): CB 42.150 42.150 41.945 0.205 RESID 125 (L): H 8.280 8.280 7.629 0.651 RESID 126 (Y): N 112.130 112.130 114.694 -2.564 RESID 126 (Y): HA 4.880 4.880 4.621 0.259 RESID 126 (Y): C 176.940 176.940 176.114 0.826 RESID 126 (Y): CA 57.910 57.910 58.891 -0.981 RESID 126 (Y): CB 40.420 40.420 41.518 -1.098 RESID 126 (Y): H 7.800 7.800 8.563 -0.763 RESID 127 (G): N 110.040 110.040 106.304 3.736 RESID 127 (G): C 173.230 173.230 174.315 -1.085 RESID 127 (G): CA 46.110 46.110 44.318 1.792 RESID 127 (G): H 8.230 8.230 8.296 -0.066 N HA C CA CB H RESID 3 (G): -0.196 ----- -0.762 0.575 ----- -0.195 RESID 4 (S): -0.489 0.030 0.026 -0.187 0.001 0.444 RESID 5 (H): -0.908 -0.132 1.108 -1.112 -0.587 -0.214 RESID 6 (H): -0.300 -0.066 -1.185 -0.913 -0.084 0.085 RESID 7 (H): 5.525 -0.918 ----- 3.288 7.351 0.353 RESID 8 (H): 6.577 -0.345 ----- -2.457 13.278 -0.814 RESID 9 (H): ----- ----- ----- 2.588 -2.302 0.105 RESID 10 (H): 4.791 -0.644 ----- ----- -2.616 -0.113 RESID 11 (G): -0.117 ----- ----- -2.097 ----- -0.174 RESID 12 (S): -7.749 -0.117 -1.102 -0.229 -0.078 -0.682 RESID 13 (E): -0.618 -0.390 2.146 -0.644 -0.869 0.010 RESID 14 (P): ----- -0.369 0.156 0.285 1.227 ----- RESID 15 (T): -3.323 -0.057 -0.661 1.202 0.871 0.044 RESID 16 (T): 1.866 0.030 -0.694 -1.235 2.132 -0.163 RESID 17 (P): ----- -0.199 ----- 0.585 0.067 ----- RESID 18 (T): -2.115 -0.053 0.798 -0.680 0.641 0.264 RESID 19 (T): -1.145 -0.289 0.517 0.864 1.446 -0.081 RESID 20 (N): -1.808 0.094 1.693 0.705 -0.910 0.726 RESID 21 (L): 3.257 0.283 0.140 0.482 2.410 -0.546 RESID 22 (K): 5.661 -0.068 -3.047 0.291 -0.681 1.879 RESID 23 (I): 6.015 -0.231 -0.768 -0.995 0.103 -0.575 RESID 24 (Y): 2.929 0.008 -0.777 0.209 0.322 0.349 RESID 25 (K): -0.328 -0.398 0.727 0.943 1.476 0.184 RESID 26 (V): -3.016 -0.051 -0.615 -1.441 0.189 0.155 RESID 27 (D): 4.772 0.023 1.193 1.839 -0.147 -0.522 RESID 28 (D): -5.695 -0.064 -1.063 -0.437 0.827 -0.145 RESID 29 (L): 4.449 0.478 0.803 1.048 0.633 0.932 RESID 30 (Q): 2.877 -0.255 -1.979 0.109 -0.068 0.251 RESID 31 (K): 2.822 0.055 -0.544 -0.799 -0.458 -0.315 RESID 32 (I): 4.908 -0.008 0.550 -1.511 -1.359 -0.002 RESID 33 (N): 0.390 -0.118 -0.291 0.005 -0.320 -0.156 RESID 34 (G): 0.157 ----- -0.170 -0.209 ----- -0.123 RESID 35 (I): 2.926 0.080 0.485 -0.209 0.614 -0.010 RESID 36 (W): 0.081 -0.048 0.395 0.134 -0.243 0.411 RESID 37 (Q): 0.542 -0.249 -0.786 1.511 1.472 0.180 RESID 38 (V): -4.769 0.473 1.176 0.058 1.393 0.999 RESID 39 (R): 5.667 -0.114 0.013 -1.569 -2.110 -0.028 RESID 40 (N): 4.488 0.030 -2.026 1.794 1.807 -0.334 RESID 41 (N): 7.260 -0.048 0.675 -1.314 -0.702 0.686 RESID 42 (I): 4.159 0.178 1.920 -1.220 -1.647 -0.368 RESID 43 (L): 3.384 -0.134 1.252 1.910 2.070 1.405 RESID 44 (V): -1.122 0.288 -0.776 -0.733 -0.794 -0.461 RESID 45 (P): ----- 0.495 0.044 -0.633 1.162 ----- RESID 46 (T): -2.464 0.157 -1.560 -1.702 0.639 -0.532 RESID 47 (D): -3.127 -0.307 -0.964 0.061 0.085 -0.383 RESID 48 (F): -2.958 -0.882 0.006 4.149 0.389 -0.132 RESID 49 (T): -3.412 0.131 -2.785 -4.229 4.224 0.124 RESID 50 (W): -3.076 -0.908 0.564 2.240 0.277 -0.834 RESID 51 (V): -3.099 0.211 -0.070 0.034 -0.397 0.300 RESID 52 (D): 1.436 0.212 0.199 0.952 0.145 -0.929 RESID 53 (N): -5.617 0.420 -0.945 -0.187 3.849 -0.599 RESID 54 (G): 0.022 ----- -0.567 1.662 ----- 0.426 RESID 55 (I): 2.633 -0.249 1.104 -0.165 1.744 0.592 RESID 56 (A): -0.491 -0.321 0.038 2.408 -0.852 0.601 RESID 57 (A): -2.892 -0.134 -0.466 -0.993 0.608 0.145 RESID 58 (D): -3.947 0.090 -0.308 -0.953 0.382 0.414 RESID 59 (D): 0.705 0.467 -2.917 -1.514 0.580 -0.565 RESID 60 (V): -3.998 0.430 -0.522 -1.514 -1.301 -0.060 RESID 61 (I): 5.332 -0.153 0.883 -0.095 2.012 0.388 RESID 62 (E): 0.923 0.100 1.916 0.739 -2.153 0.835 RESID 63 (V): 1.455 0.166 -0.167 -0.447 2.150 -0.289 RESID 64 (T): -1.967 -0.047 0.791 0.124 0.847 0.168 RESID 65 (S): -3.501 -0.740 -0.828 -0.737 -0.413 0.146 RESID 66 (N): -1.089 0.099 0.948 -1.866 -0.224 -0.056 RESID 67 (G): 1.245 ----- -1.123 0.579 ----- -0.167 RESID 68 (T): -0.142 0.030 -0.321 -0.423 0.189 -0.087 RESID 69 (R): -2.315 0.312 0.533 0.771 0.293 0.026 RESID 70 (T): -3.562 -0.065 0.814 -0.968 0.502 -1.154 RESID 71 (S): -11.491 0.069 ----- 0.045 0.228 0.058 RESID 72 (D): -1.549 0.013 -0.753 -0.477 -0.389 0.468 RESID 73 (Q): -1.189 -0.251 -0.011 -1.567 -0.334 -0.017 RESID 74 (V): 2.833 -0.151 -0.164 -0.235 0.051 -0.117 RESID 75 (L): -3.571 -0.526 -1.485 0.707 -0.937 -0.311 RESID 76 (Q): -2.574 -0.007 1.349 -0.920 0.793 -0.750 RESID 77 (K): 2.004 -0.434 1.022 2.594 -0.473 0.511 RESID 78 (G): 4.808 ----- 1.030 0.502 ----- 0.117 RESID 79 (G): 1.143 ----- -0.780 -1.013 ----- 0.534 RESID 80 (Y): -1.087 0.171 0.373 0.428 -0.431 0.386 RESID 81 (F): 2.487 0.917 0.173 0.272 1.318 1.517 RESID 82 (V): -8.642 0.794 1.529 -2.062 -2.786 0.153 RESID 83 (I): -2.070 -0.057 -0.918 1.522 1.271 0.914 RESID 84 (N): -5.583 -0.060 4.144 -1.640 -0.652 -0.483 RESID 85 (P): ----- -0.155 ----- 0.303 0.764 ----- RESID 86 (N): -4.269 0.048 0.211 -1.016 -0.909 0.225 RESID 87 (N): 2.290 0.540 0.736 -0.840 -1.190 -0.197 RESID 88 (V): -0.182 -0.030 -1.010 -0.454 -0.476 -0.069 RESID 89 (K): 0.357 -0.167 0.924 0.567 -1.075 -0.050 RESID 90 (S): -2.299 -0.039 -0.390 0.103 0.167 -0.399 RESID 91 (V): 3.402 -0.260 -0.660 1.903 1.690 0.257 RESID 92 (G): 2.430 ----- -1.324 1.851 ----- 1.021 RESID 93 (T): 0.126 -0.018 6.565 -0.519 1.267 -0.002 RESID 94 (P): ----- -0.035 0.493 0.141 -0.607 ----- RESID 95 (M): 1.533 -0.002 0.466 -1.718 -1.150 0.455 RESID 96 (K): 0.375 -0.467 1.089 -0.112 -0.384 0.134 RESID 97 (G): 1.637 ----- -0.372 -1.146 ----- 0.430 RESID 98 (S): 2.293 0.563 2.180 0.988 3.298 0.959 RESID 99 (G): ----- ----- 1.144 0.439 ----- ----- RESID 100 (G): 0.149 ----- -0.859 0.379 ----- 0.319 RESID 101 (L): -0.658 -0.487 -1.118 -0.682 -0.121 -0.884 RESID 102 (S): 1.187 -0.143 -0.229 0.125 -0.170 -0.204 RESID 103 (W): -1.396 -0.153 -1.391 -0.109 1.479 -0.186 RESID 104 (A): -1.946 -0.202 -0.146 0.356 1.598 -0.097 RESID 105 (Q): 0.531 0.701 1.117 1.491 0.439 1.060 RESID 106 (V): 8.081 -0.082 -1.426 0.526 -1.292 0.659 RESID 107 (N): -0.591 -0.511 -0.915 -0.651 0.955 -0.647 RESID 108 (F): 2.093 0.607 1.613 -0.727 2.261 -0.603 RESID 109 (T): 1.233 -0.279 -0.417 1.674 0.031 0.294 RESID 110 (T): 4.031 0.036 1.988 1.977 -2.122 1.406 RESID 111 (G): 0.767 ----- -1.072 0.741 ----- 0.024 RESID 112 (G): -2.106 ----- 0.448 -0.485 ----- -0.306 RESID 113 (N): -2.300 0.228 0.739 0.553 -0.284 0.187 RESID 114 (V): 5.882 -0.172 0.892 0.861 4.625 0.447 RESID 115 (W): -0.960 -0.459 0.344 0.631 -0.998 0.173 RESID 116 (L): 0.878 0.192 0.880 -0.780 -0.019 0.008 RESID 117 (N): 0.441 0.722 -3.064 -1.227 0.402 0.971 RESID 118 (T): -1.368 0.329 -4.688 -2.511 0.583 -0.644 RESID 119 (T): -8.346 0.299 1.430 -1.355 2.946 -0.690 RESID 120 (S): -1.512 -0.023 0.219 0.216 -0.448 0.117 RESID 121 (K): -2.165 -0.286 0.189 1.954 -0.328 0.668 RESID 122 (D): -0.433 0.194 1.393 0.814 0.547 -0.216 RESID 123 (N): 2.779 0.117 -1.203 1.581 2.343 0.819 RESID 124 (L): 2.506 -0.628 -1.501 1.201 1.794 0.570 RESID 125 (L): -3.036 -0.069 -1.119 -1.306 0.205 0.651 RESID 126 (Y): -2.564 0.259 0.826 -0.981 -1.098 -0.763 RESID 127 (G): 3.736 ----- -1.085 1.792 ----- -0.066 DATA CS_STAT_INFO N RMS: 3.440 ppm Count: 118 Average Difference: -0.051 +/- 3.454 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 135 Average Difference: 0.000 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.373 ppm Count: 118 Average Difference: 0.004 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 125 Average Difference: -0.023 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.974 ppm Count: 112 Average Difference: -0.462 +/- 1.928 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 119 Average Difference: -0.089 +/- 0.545 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.470 0.100 RESID 2 (R): C 175.840 175.840 176.889 -1.049 RESID 2 (R): CA 56.490 56.490 56.093 0.397 RESID 2 (R): CB 31.020 31.020 30.450 0.570 RESID 3 (G): N 110.530 110.530 113.231 -2.701 RESID 3 (G): C 174.000 174.000 174.111 -0.111 RESID 3 (G): CA 45.310 45.310 44.553 0.757 RESID 3 (G): H 8.400 8.400 8.719 -0.319 RESID 4 (S): N 115.580 115.580 118.193 -2.613 RESID 4 (S): HA 4.470 4.470 4.230 0.240 RESID 4 (S): C 174.190 174.190 175.751 -1.561 RESID 4 (S): CA 58.360 58.360 58.468 -0.108 RESID 4 (S): CB 63.590 63.590 63.354 0.236 RESID 4 (S): H 8.240 8.240 8.320 -0.080 RESID 5 (H): N 123.780 123.780 123.021 0.759 RESID 5 (H): HA 4.540 4.540 4.699 -0.159 RESID 5 (H): C 174.710 174.710 175.694 -0.984 RESID 5 (H): CA 54.660 54.660 56.188 -1.528 RESID 5 (H): CB 29.550 29.550 30.388 -0.838 RESID 5 (H): H 8.450 8.450 7.962 0.488 RESID 6 (H): N 119.890 119.890 118.601 1.289 RESID 6 (H): HA 4.570 4.570 4.744 -0.174 RESID 6 (H): C 172.650 172.650 173.578 -0.928 RESID 6 (H): CA 55.410 55.410 56.498 -1.088 RESID 6 (H): CB 30.950 30.950 31.989 -1.039 RESID 6 (H): H 8.130 8.130 7.986 0.144 RESID 7 (H): N 128.890 128.890 123.617 5.273 RESID 7 (H): HA 4.040 4.040 4.862 -0.822 RESID 7 (H): CA 59.230 59.230 56.181 3.050 RESID 7 (H): CB 38.450 38.450 29.723 8.727 RESID 7 (H): H 8.570 8.570 8.471 0.099 RESID 8 (H): N 130.460 130.460 125.390 5.070 RESID 8 (H): HA 4.420 4.420 4.819 -0.399 RESID 8 (H): CA 54.120 54.120 56.130 -2.010 RESID 8 (H): CB 43.240 43.240 31.947 11.293 RESID 8 (H): H 7.940 7.940 8.859 -0.919 RESID 9 (H): CA 58.060 58.060 55.829 2.231 RESID 9 (H): CB 29.560 29.560 30.696 -1.136 RESID 9 (H): H 8.830 8.830 8.667 0.163 RESID 10 (H): N 123.950 123.950 123.473 0.477 RESID 10 (H): HA 3.800 3.800 4.639 -0.839 RESID 10 (H): CB 26.500 26.500 31.019 -4.519 RESID 10 (H): H 8.480 8.480 8.163 0.317 RESID 11 (G): N 109.900 109.900 112.900 -3.000 RESID 11 (G): CA 43.190 43.190 44.734 -1.544 RESID 11 (G): H 8.330 8.330 8.366 -0.036 RESID 12 (S): N 107.110 107.110 117.520 -10.410 RESID 12 (S): HA 4.450 4.450 4.552 -0.102 RESID 12 (S): C 173.400 173.400 174.836 -1.436 RESID 12 (S): CA 58.420 58.420 58.450 -0.030 RESID 12 (S): CB 64.010 64.010 64.074 -0.064 RESID 12 (S): H 7.370 7.370 8.382 -1.012 RESID 13 (E): N 121.580 121.580 123.205 -1.625 RESID 13 (E): HA 4.390 4.390 4.733 -0.343 RESID 13 (E): C 176.310 176.310 175.036 1.274 RESID 13 (E): CA 54.240 54.240 53.831 0.409 RESID 13 (E): CB 30.670 30.670 30.378 0.292 RESID 13 (E): H 8.170 8.170 7.986 0.184 RESID 14 (P): HA 4.450 4.450 4.605 -0.155 RESID 14 (P): C 177.020 177.020 176.529 0.491 RESID 14 (P): CA 63.150 63.150 62.436 0.714 RESID 14 (P): CB 32.210 32.210 32.684 -0.474 RESID 15 (T): N 114.110 114.110 111.355 2.755 RESID 15 (T): HA 4.350 4.350 4.496 -0.146 RESID 15 (T): C 174.550 174.550 173.997 0.553 RESID 15 (T): CA 62.280 62.280 62.407 -0.127 RESID 15 (T): CB 70.200 70.200 69.117 1.083 RESID 15 (T): H 8.230 8.230 8.215 0.015 RESID 16 (T): N 119.460 119.460 120.212 -0.752 RESID 16 (T): HA 4.590 4.590 4.654 -0.064 RESID 16 (T): C 172.650 172.650 172.881 -0.231 RESID 16 (T): CA 60.210 60.210 59.241 0.969 RESID 16 (T): CB 69.980 69.980 69.180 0.800 RESID 16 (T): H 8.150 8.150 7.614 0.536 RESID 17 (P): HA 4.540 4.540 4.656 -0.116 RESID 17 (P): CA 63.100 63.100 62.951 0.149 RESID 17 (P): CB 32.440 32.440 31.987 0.453 RESID 18 (T): N 112.340 112.340 115.379 -3.039 RESID 18 (T): HA 4.350 4.350 4.530 -0.180 RESID 18 (T): C 174.900 174.900 174.201 0.699 RESID 18 (T): CA 62.010 62.010 62.449 -0.439 RESID 18 (T): CB 69.670 69.670 69.363 0.307 RESID 18 (T): H 8.420 8.420 8.479 -0.059 RESID 19 (T): N 115.300 115.300 115.627 -0.327 RESID 19 (T): HA 4.090 4.090 4.740 -0.650 RESID 19 (T): C 173.910 173.910 173.365 0.545 RESID 19 (T): CA 63.020 63.020 61.751 1.269 RESID 19 (T): CB 69.880 69.880 69.196 0.684 RESID 19 (T): H 7.690 7.690 8.287 -0.597 RESID 20 (N): N 120.260 120.260 121.441 -1.181 RESID 20 (N): HA 4.720 4.720 4.646 0.074 RESID 20 (N): C 175.030 175.030 174.377 0.653 RESID 20 (N): CA 53.510 53.510 53.343 0.167 RESID 20 (N): CB 38.600 38.600 39.500 -0.900 RESID 20 (N): H 8.570 8.570 8.426 0.144 RESID 21 (L): N 122.510 122.510 125.990 -3.480 RESID 21 (L): HA 4.360 4.360 4.292 0.068 RESID 21 (L): C 176.750 176.750 177.064 -0.314 RESID 21 (L): CA 55.600 55.600 54.576 1.024 RESID 21 (L): CB 42.160 42.160 40.309 1.851 RESID 21 (L): H 7.910 7.910 8.445 -0.535 RESID 22 (K): N 123.610 123.610 121.444 2.166 RESID 22 (K): HA 3.810 3.810 3.915 -0.105 RESID 22 (K): C 173.740 173.740 176.272 -2.532 RESID 22 (K): CA 56.600 56.600 56.536 0.063 RESID 22 (K): CB 32.610 32.610 33.522 -0.911 RESID 22 (K): H 8.790 8.790 7.078 1.712 RESID 23 (I): N 124.910 124.910 118.768 6.142 RESID 23 (I): HA 3.960 3.960 4.142 -0.182 RESID 23 (I): C 175.290 175.290 176.085 -0.795 RESID 23 (I): CA 61.340 61.340 62.304 -0.964 RESID 23 (I): CB 39.240 39.240 39.081 0.159 RESID 23 (I): H 7.660 7.660 8.225 -0.565 RESID 24 (Y): N 129.350 129.350 126.912 2.438 RESID 24 (Y): HA 4.410 4.410 4.474 -0.064 RESID 24 (Y): C 173.860 173.860 174.853 -0.993 RESID 24 (Y): CA 56.880 56.880 56.541 0.339 RESID 24 (Y): CB 41.530 41.530 41.328 0.202 RESID 24 (Y): H 9.160 9.160 8.738 0.422 RESID 25 (K): N 120.450 120.450 121.969 -1.519 RESID 25 (K): HA 4.530 4.530 4.879 -0.349 RESID 25 (K): C 177.150 177.150 176.114 1.036 RESID 25 (K): CA 55.590 55.590 54.797 0.793 RESID 25 (K): CB 34.410 34.410 33.682 0.728 RESID 25 (K): H 8.750 8.750 8.507 0.243 RESID 26 (V): N 123.580 123.580 126.880 -3.300 RESID 26 (V): HA 4.070 4.070 4.172 -0.102 RESID 26 (V): C 175.100 175.100 176.102 -1.002 RESID 26 (V): CA 61.560 61.560 62.248 -0.688 RESID 26 (V): CB 30.310 30.310 29.421 0.889 RESID 26 (V): H 8.820 8.820 8.693 0.127 RESID 27 (D): N 130.620 130.620 126.703 3.917 RESID 27 (D): HA 4.620 4.620 4.581 0.039 RESID 27 (D): C 177.130 177.130 176.211 0.919 RESID 27 (D): CA 58.320 58.320 57.000 1.320 RESID 27 (D): CB 41.760 41.760 41.607 0.153 RESID 27 (D): H 8.460 8.460 9.013 -0.553 RESID 28 (D): N 112.900 112.900 118.292 -5.392 RESID 28 (D): HA 4.690 4.690 4.759 -0.069 RESID 28 (D): C 173.040 173.040 173.829 -0.789 RESID 28 (D): CA 53.900 53.900 54.524 -0.624 RESID 28 (D): CB 43.550 43.550 42.798 0.752 RESID 28 (D): H 8.070 8.070 8.359 -0.289 RESID 29 (L): N 127.160 127.160 122.630 4.530 RESID 29 (L): HA 5.600 5.600 5.168 0.432 RESID 29 (L): C 174.780 174.780 174.373 0.407 RESID 29 (L): CA 54.520 54.520 53.211 1.309 RESID 29 (L): CB 46.290 46.290 45.594 0.696 RESID 29 (L): H 8.950 8.950 8.086 0.864 RESID 30 (Q): N 124.510 124.510 121.875 2.635 RESID 30 (Q): HA 4.520 4.520 4.703 -0.183 RESID 30 (Q): C 172.450 172.450 174.247 -1.797 RESID 30 (Q): CA 54.070 54.070 53.907 0.163 RESID 30 (Q): CB 32.960 32.960 32.953 0.007 RESID 30 (Q): H 8.730 8.730 8.329 0.401 RESID 31 (K): N 125.880 125.880 123.246 2.634 RESID 31 (K): HA 3.810 3.810 3.774 0.036 RESID 31 (K): C 174.780 174.780 175.269 -0.489 RESID 31 (K): CA 54.820 54.820 55.654 -0.834 RESID 31 (K): CB 30.400 30.400 30.952 -0.552 RESID 31 (K): H 8.230 8.230 8.622 -0.392 RESID 32 (I): N 129.880 129.880 125.866 4.014 RESID 32 (I): HA 3.960 3.960 3.973 -0.013 RESID 32 (I): C 176.000 176.000 175.250 0.750 RESID 32 (I): CA 58.680 58.680 60.007 -1.327 RESID 32 (I): CB 38.260 38.260 38.911 -0.651 RESID 32 (I): H 8.320 8.320 8.324 -0.004 RESID 33 (N): N 125.870 125.870 126.309 -0.439 RESID 33 (N): HA 4.250 4.250 4.341 -0.091 RESID 33 (N): C 175.150 175.150 175.354 -0.204 RESID 33 (N): CA 53.940 53.940 53.712 0.228 RESID 33 (N): CB 37.290 37.290 36.131 1.159 RESID 33 (N): H 9.200 9.200 9.140 0.060 RESID 34 (G): N 101.690 101.690 104.602 -2.912 RESID 34 (G): C 173.190 173.190 173.618 -0.428 RESID 34 (G): CA 45.130 45.130 45.286 -0.156 RESID 34 (G): H 8.270 8.270 8.572 -0.302 RESID 35 (I): N 119.020 119.020 118.812 0.208 RESID 35 (I): HA 4.360 4.360 4.302 0.058 RESID 35 (I): C 175.310 175.310 174.949 0.361 RESID 35 (I): CA 58.830 58.830 58.011 0.820 RESID 35 (I): CB 41.420 41.420 40.015 1.405 RESID 35 (I): H 7.400 7.400 7.771 -0.371 RESID 36 (W): N 126.170 126.170 126.983 -0.813 RESID 36 (W): HA 4.520 4.520 4.585 -0.065 RESID 36 (W): C 176.300 176.300 175.891 0.409 RESID 36 (W): CA 58.320 58.320 57.764 0.556 RESID 36 (W): CB 29.520 29.520 29.710 -0.191 RESID 36 (W): H 8.880 8.880 8.432 0.448 RESID 37 (Q): N 123.140 123.140 122.437 0.703 RESID 37 (Q): HA 5.280 5.280 5.533 -0.253 RESID 37 (Q): C 173.780 173.780 174.599 -0.819 RESID 37 (Q): CA 55.150 55.150 53.925 1.225 RESID 37 (Q): CB 34.730 34.730 33.096 1.634 RESID 37 (Q): H 9.370 9.370 9.182 0.188 RESID 38 (V): N 118.650 118.650 123.705 -5.055 RESID 38 (V): HA 4.830 4.830 4.352 0.478 RESID 38 (V): C 175.820 175.820 174.946 0.874 RESID 38 (V): CA 60.830 60.830 60.308 0.522 RESID 38 (V): CB 35.390 35.390 34.271 1.119 RESID 38 (V): H 10.060 10.060 9.113 0.947 RESID 39 (R): N 127.970 127.970 122.374 5.596 RESID 39 (R): HA 4.510 4.510 4.691 -0.181 RESID 39 (R): C 173.890 173.890 174.021 -0.131 RESID 39 (R): CA 53.810 53.810 55.591 -1.781 RESID 39 (R): CB 32.780 32.780 34.964 -2.184 RESID 39 (R): H 8.590 8.590 8.552 0.038 RESID 40 (N): N 124.980 124.980 120.271 4.709 RESID 40 (N): HA 5.480 5.480 5.351 0.129 RESID 40 (N): C 173.600 173.600 175.505 -1.905 RESID 40 (N): CA 53.130 53.130 51.407 1.723 RESID 40 (N): CB 42.890 42.890 41.147 1.743 RESID 40 (N): H 8.050 8.050 8.420 -0.370 RESID 41 (N): N 125.110 125.110 118.548 6.562 RESID 41 (N): HA 4.570 4.570 4.683 -0.113 RESID 41 (N): C 176.620 176.620 175.941 0.679 RESID 41 (N): CA 54.320 54.320 55.719 -1.399 RESID 41 (N): CB 37.660 37.660 38.328 -0.668 RESID 41 (N): H 9.970 9.970 9.780 0.190 RESID 42 (I): N 122.320 122.320 118.897 3.423 RESID 42 (I): HA 4.090 4.090 3.842 0.248 RESID 42 (I): C 178.500 178.500 176.599 1.901 RESID 42 (I): CA 62.650 62.650 64.041 -1.391 RESID 42 (I): CB 36.470 36.470 37.967 -1.497 RESID 42 (I): H 7.590 7.590 7.712 -0.122 RESID 43 (L): N 119.700 119.700 116.136 3.564 RESID 43 (L): HA 4.400 4.400 4.496 -0.096 RESID 43 (L): C 177.460 177.460 176.158 1.302 RESID 43 (L): CA 56.470 56.470 54.591 1.879 RESID 43 (L): CB 43.510 43.510 41.626 1.884 RESID 43 (L): H 9.020 9.020 7.614 1.406 RESID 44 (V): N 115.440 115.440 117.117 -1.677 RESID 44 (V): HA 4.850 4.850 4.597 0.253 RESID 44 (V): C 172.540 172.540 173.182 -0.642 RESID 44 (V): CA 59.450 59.450 59.841 -0.391 RESID 44 (V): CB 31.060 31.060 31.523 -0.464 RESID 44 (V): H 7.760 7.760 8.360 -0.600 RESID 45 (P): HA 4.790 4.790 4.300 0.490 RESID 45 (P): C 176.850 176.850 176.917 -0.067 RESID 45 (P): CA 64.670 64.670 64.846 -0.176 RESID 45 (P): CB 33.310 33.310 32.199 1.111 RESID 46 (T): N 108.030 108.030 110.233 -2.203 RESID 46 (T): HA 4.510 4.510 4.373 0.137 RESID 46 (T): C 171.200 171.200 172.674 -1.474 RESID 46 (T): CA 60.220 60.220 61.645 -1.425 RESID 46 (T): CB 70.000 70.000 69.727 0.273 RESID 46 (T): H 7.180 7.180 7.836 -0.656 RESID 47 (D): N 118.480 118.480 119.510 -1.030 RESID 47 (D): HA 4.120 4.120 4.406 -0.286 RESID 47 (D): C 173.890 173.890 174.699 -0.809 RESID 47 (D): CA 55.230 55.230 55.132 0.098 RESID 47 (D): CB 39.680 39.680 39.604 0.076 RESID 47 (D): H 8.260 8.260 8.578 -0.318 RESID 48 (F): N 117.980 117.980 120.629 -2.649 RESID 48 (F): HA 3.990 3.990 4.760 -0.770 RESID 48 (F): C 176.880 176.880 176.806 0.074 RESID 48 (F): CA 59.790 59.790 55.743 4.047 RESID 48 (F): CB 39.890 39.890 39.608 0.283 RESID 48 (F): H 8.050 8.050 8.006 0.044 RESID 49 (T): N 121.120 121.120 124.533 -3.413 RESID 49 (T): HA 4.110 4.110 3.961 0.149 RESID 49 (T): C 172.950 172.950 175.745 -2.795 RESID 49 (T): CA 59.590 59.590 63.605 -4.015 RESID 49 (T): CB 71.770 71.770 67.474 4.296 RESID 49 (T): H 8.620 8.620 8.508 0.112 RESID 50 (W): N 123.660 123.660 126.656 -2.996 RESID 50 (W): HA 3.700 3.700 4.576 -0.876 RESID 50 (W): C 179.180 179.180 178.368 0.812 RESID 50 (W): CA 60.440 60.440 58.320 2.120 RESID 50 (W): CB 28.890 28.890 28.516 0.374 RESID 50 (W): H 7.800 7.800 8.503 -0.703 RESID 51 (V): N 114.510 114.510 118.039 -3.529 RESID 51 (V): HA 3.940 3.940 3.797 0.143 RESID 51 (V): C 176.530 176.530 176.564 -0.034 RESID 51 (V): CA 65.080 65.080 65.201 -0.121 RESID 51 (V): CB 31.600 31.600 32.153 -0.553 RESID 51 (V): H 7.870 7.870 7.557 0.313 RESID 52 (D): N 115.610 115.610 114.239 1.371 RESID 52 (D): HA 5.010 5.010 4.783 0.227 RESID 52 (D): C 176.580 176.580 176.502 0.078 RESID 52 (D): CA 55.800 55.800 54.983 0.816 RESID 52 (D): CB 42.060 42.060 41.737 0.323 RESID 52 (D): H 7.060 7.060 7.935 -0.875 RESID 53 (N): N 113.040 113.040 118.639 -5.599 RESID 53 (N): HA 5.310 5.310 4.972 0.338 RESID 53 (N): C 173.580 173.580 174.637 -1.057 RESID 53 (N): CA 53.600 53.600 53.915 -0.315 RESID 53 (N): CB 43.410 43.410 39.626 3.784 RESID 53 (N): H 7.810 7.810 8.379 -0.569 RESID 54 (G): N 106.530 106.530 106.628 -0.098 RESID 54 (G): C 172.380 172.380 172.686 -0.306 RESID 54 (G): CA 45.590 45.590 44.053 1.538 RESID 54 (G): H 7.930 7.930 7.629 0.301 RESID 55 (I): N 123.850 123.850 121.878 1.972 RESID 55 (I): HA 3.790 3.790 4.021 -0.231 RESID 55 (I): C 175.660 175.660 174.382 1.278 RESID 55 (I): CA 60.120 60.120 60.357 -0.237 RESID 55 (I): CB 41.400 41.400 39.641 1.759 RESID 55 (I): H 8.220 8.220 7.520 0.700 RESID 56 (A): N 131.750 131.750 132.079 -0.329 RESID 56 (A): HA 4.300 4.300 4.638 -0.338 RESID 56 (A): C 178.060 178.060 177.839 0.221 RESID 56 (A): CA 53.450 53.450 50.965 2.486 RESID 56 (A): CB 16.860 16.860 17.691 -0.831 RESID 56 (A): H 9.150 9.150 8.457 0.693 RESID 57 (A): N 126.710 126.710 129.617 -2.907 RESID 57 (A): HA 3.630 3.630 3.765 -0.135 RESID 57 (A): C 179.270 179.270 179.609 -0.339 RESID 57 (A): CA 54.150 54.150 55.159 -1.009 RESID 57 (A): CB 18.810 18.810 18.108 0.702 RESID 57 (A): H 8.680 8.680 8.543 0.137 RESID 58 (D): N 113.610 113.610 118.086 -4.476 RESID 58 (D): HA 4.490 4.490 4.420 0.070 RESID 58 (D): C 177.150 177.150 177.584 -0.434 RESID 58 (D): CA 55.870 55.870 56.446 -0.576 RESID 58 (D): CB 41.080 41.080 40.457 0.623 RESID 58 (D): H 8.550 8.550 8.072 0.478 RESID 59 (D): N 117.640 117.640 117.164 0.476 RESID 59 (D): HA 5.100 5.100 4.703 0.397 RESID 59 (D): C 174.140 174.140 177.383 -3.243 RESID 59 (D): CA 55.140 55.140 55.889 -0.749 RESID 59 (D): CB 42.180 42.180 41.140 1.040 RESID 59 (D): H 8.020 8.020 8.740 -0.720 RESID 60 (V): N 111.100 111.100 113.529 -2.429 RESID 60 (V): HA 5.180 5.180 4.812 0.368 RESID 60 (V): C 174.650 174.650 175.188 -0.538 RESID 60 (V): CA 58.450 58.450 59.890 -1.440 RESID 60 (V): CB 32.910 32.910 34.244 -1.334 RESID 60 (V): H 7.560 7.560 7.524 0.036 RESID 61 (I): N 121.460 121.460 114.359 7.101 RESID 61 (I): HA 4.380 4.380 4.535 -0.155 RESID 61 (I): C 175.710 175.710 175.080 0.630 RESID 61 (I): CA 60.090 60.090 60.115 -0.026 RESID 61 (I): CB 41.480 41.480 40.573 0.907 RESID 61 (I): H 9.270 9.270 8.843 0.427 RESID 62 (E): N 128.490 128.490 126.498 1.992 RESID 62 (E): HA 4.640 4.640 4.471 0.169 RESID 62 (E): C 176.780 176.780 175.633 1.147 RESID 62 (E): CA 57.510 57.510 57.109 0.401 RESID 62 (E): CB 28.230 28.230 30.493 -2.263 RESID 62 (E): H 9.620 9.620 8.772 0.848 RESID 63 (V): N 119.970 119.970 118.966 1.004 RESID 63 (V): HA 5.400 5.400 5.206 0.194 RESID 63 (V): C 176.200 176.200 176.479 -0.279 RESID 63 (V): CA 58.650 58.650 59.053 -0.403 RESID 63 (V): CB 37.770 37.770 34.370 3.400 RESID 63 (V): H 8.070 8.070 8.220 -0.150 RESID 64 (T): N 110.100 110.100 110.966 -0.866 RESID 64 (T): HA 4.570 4.570 4.618 -0.048 RESID 64 (T): C 176.510 176.510 176.073 0.437 RESID 64 (T): CA 60.820 60.820 60.373 0.447 RESID 64 (T): CB 71.530 71.530 71.170 0.360 RESID 64 (T): H 8.710 8.710 8.394 0.316 RESID 65 (S): N 113.360 113.360 118.055 -4.695 RESID 65 (S): HA 2.740 2.740 3.733 -0.993 RESID 65 (S): C 174.300 174.300 175.344 -1.044 RESID 65 (S): CA 60.740 60.740 61.697 -0.957 RESID 65 (S): CB 62.190 62.190 62.872 -0.682 RESID 65 (S): H 8.870 8.870 8.913 -0.043 RESID 66 (N): N 115.500 115.500 116.115 -0.615 RESID 66 (N): HA 4.720 4.720 4.628 0.092 RESID 66 (N): C 176.610 176.610 176.212 0.398 RESID 66 (N): CA 51.840 51.840 53.641 -1.801 RESID 66 (N): CB 38.830 38.830 39.097 -0.267 RESID 66 (N): H 7.370 7.370 7.444 -0.074 RESID 67 (G): N 108.580 108.580 108.353 0.227 RESID 67 (G): C 173.180 173.180 174.126 -0.946 RESID 67 (G): CA 45.540 45.540 44.885 0.655 RESID 67 (G): H 8.210 8.210 8.432 -0.222 RESID 68 (T): N 117.050 117.050 117.576 -0.526 RESID 68 (T): HA 4.150 4.150 4.259 -0.109 RESID 68 (T): C 174.050 174.050 174.444 -0.394 RESID 68 (T): CA 62.760 62.760 63.328 -0.568 RESID 68 (T): CB 69.380 69.380 68.807 0.573 RESID 68 (T): H 7.410 7.410 7.621 -0.211 RESID 69 (R): N 126.830 126.830 127.681 -0.851 RESID 69 (R): HA 4.560 4.560 4.255 0.305 RESID 69 (R): C 177.270 177.270 175.732 1.538 RESID 69 (R): CA 57.350 57.350 57.115 0.235 RESID 69 (R): CB 30.630 30.630 31.104 -0.474 RESID 69 (R): H 8.840 8.840 8.692 0.148 RESID 70 (T): N 116.650 116.650 118.282 -1.632 RESID 70 (T): HA 4.430 4.430 4.525 -0.095 RESID 70 (T): C 175.990 175.990 174.235 1.755 RESID 70 (T): CA 61.010 61.010 61.986 -0.976 RESID 70 (T): CB 68.980 68.980 69.312 -0.332 RESID 70 (T): H 7.630 7.630 8.444 -0.814 RESID 71 (S): N 109.900 109.900 120.461 -10.561 RESID 71 (S): HA 4.320 4.320 4.531 -0.211 RESID 71 (S): CA 60.500 60.500 59.508 0.992 RESID 71 (S): CB 63.200 63.200 63.515 -0.315 RESID 71 (S): H 8.330 8.330 8.659 -0.329 RESID 72 (D): N 118.010 118.010 119.274 -1.264 RESID 72 (D): HA 4.470 4.470 4.435 0.035 RESID 72 (D): C 175.750 175.750 176.646 -0.896 RESID 72 (D): CA 55.190 55.190 55.533 -0.343 RESID 72 (D): CB 40.340 40.340 40.325 0.015 RESID 72 (D): H 8.440 8.440 8.441 -0.001 RESID 73 (Q): N 113.130 113.130 118.347 -5.217 RESID 73 (Q): HA 3.670 3.670 4.316 -0.646 RESID 73 (Q): C 174.180 174.180 175.128 -0.948 RESID 73 (Q): CA 55.510 55.510 55.243 0.267 RESID 73 (Q): CB 27.660 27.660 29.705 -2.045 RESID 73 (Q): H 7.670 7.670 7.661 0.009 RESID 74 (V): N 121.780 121.780 119.697 2.083 RESID 74 (V): HA 4.020 4.020 4.170 -0.150 RESID 74 (V): C 174.740 174.740 175.915 -1.175 RESID 74 (V): CA 61.210 61.210 61.288 -0.077 RESID 74 (V): CB 32.290 32.290 32.531 -0.241 RESID 74 (V): H 7.790 7.790 8.192 -0.402 RESID 75 (L): N 125.800 125.800 129.387 -3.587 RESID 75 (L): HA 4.090 4.090 4.314 -0.224 RESID 75 (L): C 174.590 174.590 176.435 -1.845 RESID 75 (L): CA 55.410 55.410 55.843 -0.433 RESID 75 (L): CB 42.330 42.330 42.817 -0.487 RESID 75 (L): H 8.020 8.020 8.564 -0.544 RESID 76 (Q): N 117.490 117.490 120.869 -3.379 RESID 76 (Q): HA 4.380 4.380 4.379 0.001 RESID 76 (Q): C 175.050 175.050 173.583 1.467 RESID 76 (Q): CA 53.600 53.600 54.216 -0.616 RESID 76 (Q): CB 33.120 33.120 32.485 0.635 RESID 76 (Q): H 8.090 8.090 8.729 -0.639 RESID 77 (K): N 123.330 123.330 121.402 1.928 RESID 77 (K): HA 3.770 3.770 4.175 -0.405 RESID 77 (K): C 177.540 177.540 176.498 1.042 RESID 77 (K): CA 58.840 58.840 56.349 2.491 RESID 77 (K): CB 32.130 32.130 32.599 -0.468 RESID 77 (K): H 8.870 8.870 8.327 0.543 RESID 78 (G): N 116.160 116.160 110.660 5.500 RESID 78 (G): C 174.250 174.250 173.353 0.897 RESID 78 (G): CA 45.260 45.260 44.766 0.494 RESID 78 (G): H 9.060 9.060 8.630 0.430 RESID 79 (G): N 108.190 108.190 108.206 -0.016 RESID 79 (G): C 171.140 171.140 172.014 -0.874 RESID 79 (G): CA 43.680 43.680 45.062 -1.382 RESID 79 (G): H 8.110 8.110 7.598 0.512 RESID 80 (Y): N 116.010 116.010 118.293 -2.283 RESID 80 (Y): HA 5.600 5.600 5.321 0.279 RESID 80 (Y): C 174.890 174.890 174.347 0.543 RESID 80 (Y): CA 56.970 56.970 57.379 -0.409 RESID 80 (Y): CB 42.280 42.280 43.139 -0.859 RESID 80 (Y): H 8.470 8.470 7.709 0.761 RESID 81 (F): N 115.770 115.770 112.451 3.319 RESID 81 (F): HA 5.880 5.880 4.990 0.890 RESID 81 (F): C 173.010 173.010 172.861 0.149 RESID 81 (F): CA 56.340 56.340 56.056 0.284 RESID 81 (F): CB 42.130 42.130 41.044 1.086 RESID 81 (F): H 9.680 9.680 8.069 1.611 RESID 82 (V): N 110.500 110.500 119.341 -8.841 RESID 82 (V): HA 5.060 5.060 4.321 0.739 RESID 82 (V): C 176.210 176.210 174.437 1.773 RESID 82 (V): CA 58.540 58.540 60.898 -2.358 RESID 82 (V): CB 33.400 33.400 36.235 -2.835 RESID 82 (V): H 9.010 9.010 8.912 0.099 RESID 83 (I): N 125.530 125.530 126.858 -1.328 RESID 83 (I): HA 4.030 4.030 4.088 -0.058 RESID 83 (I): C 174.020 174.020 174.951 -0.931 RESID 83 (I): CA 61.270 61.270 59.863 1.407 RESID 83 (I): CB 38.220 38.220 37.124 1.096 RESID 83 (I): H 9.480 9.480 8.717 0.763 RESID 84 (N): N 121.670 121.670 126.962 -5.292 RESID 84 (N): HA 4.580 4.580 4.678 -0.098 RESID 84 (N): C 178.640 178.640 175.312 3.328 RESID 84 (N): CA 50.570 50.570 52.535 -1.965 RESID 84 (N): CB 39.030 39.030 39.458 -0.428 RESID 84 (N): H 7.860 7.860 8.498 -0.638 RESID 85 (P): HA 4.140 4.140 4.165 -0.025 RESID 85 (P): CA 64.960 64.960 65.228 -0.268 RESID 85 (P): CB 32.810 32.810 31.844 0.966 RESID 86 (N): N 112.680 112.680 115.791 -3.111 RESID 86 (N): HA 4.490 4.490 4.459 0.031 RESID 86 (N): C 175.950 175.950 176.026 -0.076 RESID 86 (N): CA 54.510 54.510 56.021 -1.511 RESID 86 (N): CB 37.520 37.520 38.438 -0.918 RESID 86 (N): H 7.970 7.970 8.344 -0.374 RESID 87 (N): N 118.580 118.580 117.790 0.790 RESID 87 (N): HA 5.240 5.240 4.711 0.529 RESID 87 (N): C 174.410 174.410 173.777 0.633 RESID 87 (N): CA 52.740 52.740 53.703 -0.962 RESID 87 (N): CB 37.350 37.350 39.629 -2.279 RESID 87 (N): H 7.990 7.990 7.750 0.240 RESID 88 (V): N 119.000 119.000 119.794 -0.794 RESID 88 (V): HA 3.930 3.930 3.977 -0.047 RESID 88 (V): C 174.950 174.950 175.226 -0.276 RESID 88 (V): CA 61.720 61.720 62.703 -0.983 RESID 88 (V): CB 31.930 31.930 32.909 -0.979 RESID 88 (V): H 6.950 6.950 7.167 -0.217 RESID 89 (K): N 128.060 128.060 127.088 0.972 RESID 89 (K): HA 4.120 4.120 4.397 -0.277 RESID 89 (K): C 177.740 177.740 176.578 1.162 RESID 89 (K): CA 57.840 57.840 56.739 1.101 RESID 89 (K): CB 32.230 32.230 33.442 -1.212 RESID 89 (K): H 9.020 9.020 9.103 -0.083 RESID 90 (S): N 108.120 108.120 111.174 -3.054 RESID 90 (S): HA 4.380 4.380 4.435 -0.055 RESID 90 (S): C 171.840 171.840 172.297 -0.457 RESID 90 (S): CA 58.100 58.100 57.944 0.156 RESID 90 (S): CB 64.410 64.410 64.595 -0.185 RESID 90 (S): H 7.360 7.360 7.838 -0.478 RESID 91 (V): N 121.340 121.340 118.540 2.800 RESID 91 (V): HA 4.200 4.200 4.390 -0.190 RESID 91 (V): C 175.370 175.370 175.501 -0.131 RESID 91 (V): CA 62.370 62.370 60.782 1.588 RESID 91 (V): CB 34.580 34.580 32.939 1.641 RESID 91 (V): H 8.440 8.440 8.177 0.263 RESID 92 (G): N 114.060 114.060 113.406 0.654 RESID 92 (G): C 172.440 172.440 173.589 -1.149 RESID 92 (G): CA 44.790 44.790 43.164 1.625 RESID 92 (G): H 8.460 8.460 8.041 0.419 RESID 93 (T): N 115.520 115.520 116.202 -0.682 RESID 93 (T): HA 4.400 4.400 4.445 -0.045 RESID 93 (T): C 180.580 180.580 173.659 6.921 RESID 93 (T): CA 61.190 61.190 61.241 -0.051 RESID 93 (T): CB 70.020 70.020 69.773 0.247 RESID 93 (T): H 8.240 8.240 8.306 -0.066 RESID 94 (P): HA 4.890 4.890 4.889 0.001 RESID 94 (P): C 176.340 176.340 176.074 0.266 RESID 94 (P): CA 62.680 62.680 62.763 -0.083 RESID 94 (P): CB 32.460 32.460 32.893 -0.433 RESID 95 (M): N 121.390 121.390 119.682 1.708 RESID 95 (M): HA 4.850 4.850 4.823 0.027 RESID 95 (M): C 175.410 175.410 174.983 0.427 RESID 95 (M): CA 53.500 53.500 55.416 -1.915 RESID 95 (M): CB 35.850 35.850 37.336 -1.486 RESID 95 (M): H 9.590 9.590 9.173 0.417 RESID 96 (K): N 124.570 124.570 123.668 0.902 RESID 96 (K): HA 4.530 4.530 5.228 -0.698 RESID 96 (K): C 177.480 177.480 176.631 0.849 RESID 96 (K): CA 56.940 56.940 56.884 0.056 RESID 96 (K): CB 32.360 32.360 32.841 -0.481 RESID 96 (K): H 8.690 8.690 8.543 0.147 RESID 97 (G): N 113.590 113.590 111.952 1.638 RESID 97 (G): C 173.930 173.930 173.940 -0.010 RESID 97 (G): CA 44.900 44.900 46.274 -1.374 RESID 97 (G): H 8.830 8.830 8.179 0.651 RESID 98 (S): N 122.450 122.450 120.037 2.413 RESID 98 (S): HA 4.250 4.250 3.672 0.578 RESID 98 (S): C 176.210 176.210 174.407 1.803 RESID 98 (S): CA 60.260 60.260 59.452 0.808 RESID 98 (S): CB 62.840 62.840 59.517 3.323 RESID 98 (S): H 8.700 8.700 7.686 1.014 RESID 99 (G): C 174.900 174.900 174.344 0.556 RESID 99 (G): CA 45.980 45.980 45.157 0.823 RESID 100 (G): N 107.440 107.440 107.698 -0.258 RESID 100 (G): C 173.860 173.860 174.846 -0.986 RESID 100 (G): CA 45.530 45.530 44.992 0.538 RESID 100 (G): H 8.450 8.450 7.910 0.540 RESID 101 (L): N 120.440 120.440 120.076 0.364 RESID 101 (L): HA 4.270 4.270 4.580 -0.310 RESID 101 (L): C 175.930 175.930 175.995 -0.065 RESID 101 (L): CA 53.900 53.900 54.916 -1.016 RESID 101 (L): CB 42.700 42.700 42.216 0.484 RESID 101 (L): H 7.210 7.210 8.098 -0.888 RESID 102 (S): N 115.610 115.610 113.817 1.793 RESID 102 (S): HA 4.860 4.860 5.072 -0.212 RESID 102 (S): C 172.650 172.650 172.845 -0.195 RESID 102 (S): CA 58.380 58.380 58.470 -0.090 RESID 102 (S): CB 63.830 63.830 63.785 0.045 RESID 102 (S): H 7.980 7.980 8.249 -0.269 RESID 103 (W): N 124.520 124.520 126.082 -1.562 RESID 103 (W): HA 5.240 5.240 5.419 -0.179 RESID 103 (W): C 174.480 174.480 175.761 -1.281 RESID 103 (W): CA 55.600 55.600 55.614 -0.014 RESID 103 (W): CB 32.700 32.700 31.404 1.296 RESID 103 (W): H 9.080 9.080 9.361 -0.281 RESID 104 (A): N 124.210 124.210 126.004 -1.794 RESID 104 (A): HA 4.930 4.930 5.222 -0.292 RESID 104 (A): C 175.360 175.360 175.627 -0.267 RESID 104 (A): CA 50.220 50.220 49.816 0.404 RESID 104 (A): CB 23.410 23.410 21.921 1.489 RESID 104 (A): H 9.540 9.540 9.641 -0.101 RESID 105 (Q): N 121.640 121.640 121.873 -0.233 RESID 105 (Q): HA 3.520 3.520 2.777 0.743 RESID 105 (Q): C 175.060 175.060 174.056 1.004 RESID 105 (Q): CA 55.990 55.990 54.396 1.594 RESID 105 (Q): CB 28.440 28.440 27.975 0.465 RESID 105 (Q): H 8.650 8.650 7.533 1.117 RESID 106 (V): N 134.440 134.440 126.197 8.243 RESID 106 (V): HA 4.170 4.170 4.200 -0.030 RESID 106 (V): C 173.430 173.430 174.712 -1.282 RESID 106 (V): CA 61.400 61.400 61.021 0.379 RESID 106 (V): CB 32.650 32.650 33.755 -1.105 RESID 106 (V): H 9.640 9.640 8.963 0.677 RESID 107 (N): N 124.880 124.880 125.598 -0.718 RESID 107 (N): HA 5.000 5.000 5.293 -0.293 RESID 107 (N): C 173.740 173.740 174.315 -0.575 RESID 107 (N): CA 52.670 52.670 52.956 -0.286 RESID 107 (N): CB 40.070 40.070 39.225 0.845 RESID 107 (N): H 8.370 8.370 8.756 -0.386 RESID 108 (F): N 125.800 125.800 125.348 0.452 RESID 108 (F): HA 5.640 5.640 5.217 0.423 RESID 108 (F): C 178.770 178.770 176.484 2.286 RESID 108 (F): CA 56.390 56.390 57.538 -1.148 RESID 108 (F): CB 42.970 42.970 41.873 1.097 RESID 108 (F): H 8.960 8.960 9.555 -0.595 RESID 109 (T): N 117.360 117.360 118.078 -0.718 RESID 109 (T): HA 3.790 3.790 4.078 -0.288 RESID 109 (T): C 175.700 175.700 176.148 -0.448 RESID 109 (T): CA 67.820 67.820 66.723 1.097 RESID 109 (T): CB 68.940 68.940 69.030 -0.090 RESID 109 (T): H 9.240 9.240 9.261 -0.021 RESID 110 (T): N 118.050 118.050 113.700 4.350 RESID 110 (T): HA 4.340 4.340 4.388 -0.048 RESID 110 (T): C 177.840 177.840 176.209 1.631 RESID 110 (T): CA 65.770 65.770 64.237 1.533 RESID 110 (T): CB 67.450 67.450 69.307 -1.857 RESID 110 (T): H 9.380 9.380 7.892 1.488 RESID 111 (G): N 108.830 108.830 107.666 1.164 RESID 111 (G): C 173.940 173.940 175.242 -1.302 RESID 111 (G): CA 45.890 45.890 45.078 0.812 RESID 111 (G): H 9.040 9.040 8.495 0.545 RESID 112 (G): N 108.120 108.120 110.241 -2.121 RESID 112 (G): C 174.320 174.320 174.117 0.203 RESID 112 (G): CA 45.390 45.390 46.316 -0.926 RESID 112 (G): H 7.640 7.640 7.746 -0.106 RESID 113 (N): N 121.330 121.330 122.957 -1.627 RESID 113 (N): HA 5.290 5.290 5.080 0.210 RESID 113 (N): C 175.370 175.370 174.031 1.339 RESID 113 (N): CA 53.400 53.400 52.439 0.961 RESID 113 (N): CB 39.290 39.290 40.098 -0.808 RESID 113 (N): H 8.430 8.430 8.213 0.217 RESID 114 (V): N 126.640 126.640 120.911 5.729 RESID 114 (V): HA 4.350 4.350 4.672 -0.322 RESID 114 (V): C 175.300 175.300 174.835 0.465 RESID 114 (V): CA 61.610 61.610 61.650 -0.040 RESID 114 (V): CB 37.570 37.570 33.887 3.683 RESID 114 (V): H 9.310 9.310 8.810 0.500 RESID 115 (W): N 127.620 127.620 129.000 -1.380 RESID 115 (W): HA 5.280 5.280 5.750 -0.470 RESID 115 (W): C 176.020 176.020 175.887 0.133 RESID 115 (W): CA 57.270 57.270 57.077 0.193 RESID 115 (W): CB 30.370 30.370 31.451 -1.081 RESID 115 (W): H 8.960 8.960 8.800 0.160 RESID 116 (L): N 120.190 120.190 119.081 1.109 RESID 116 (L): HA 5.420 5.420 5.252 0.168 RESID 116 (L): C 176.020 176.020 175.181 0.839 RESID 116 (L): CA 53.430 53.430 54.233 -0.803 RESID 116 (L): CB 47.790 47.790 47.728 0.062 RESID 116 (L): H 8.990 8.990 9.017 -0.027 RESID 117 (N): N 122.690 122.690 122.785 -0.095 RESID 117 (N): HA 4.780 4.780 3.982 0.798 RESID 117 (N): C 172.110 172.110 174.991 -2.881 RESID 117 (N): CA 52.030 52.030 53.383 -1.353 RESID 117 (N): CB 37.670 37.670 37.188 0.482 RESID 117 (N): H 9.480 9.480 8.349 1.131 RESID 118 (T): N 118.760 118.760 119.336 -0.576 RESID 118 (T): HA 4.620 4.620 4.266 0.354 RESID 118 (T): C 171.210 171.210 176.035 -4.825 RESID 118 (T): CA 60.300 60.300 62.855 -2.555 RESID 118 (T): CB 68.990 68.990 68.963 0.027 RESID 118 (T): H 7.690 7.690 8.361 -0.671 RESID 119 (T): N 107.870 107.870 117.346 -9.476 RESID 119 (T): HA 4.520 4.520 4.251 0.269 RESID 119 (T): C 175.300 175.300 173.570 1.730 RESID 119 (T): CA 61.620 61.620 62.993 -1.373 RESID 119 (T): CB 70.030 70.030 68.098 1.932 RESID 119 (T): H 7.170 7.170 7.824 -0.654 RESID 120 (S): N 113.350 113.350 113.694 -0.344 RESID 120 (S): HA 4.500 4.500 4.597 -0.097 RESID 120 (S): C 173.070 173.070 172.744 0.326 RESID 120 (S): CA 57.940 57.940 57.827 0.113 RESID 120 (S): CB 64.760 64.760 65.116 -0.356 RESID 120 (S): H 7.780 7.780 7.259 0.521 RESID 121 (K): N 122.310 122.310 123.872 -1.562 RESID 121 (K): HA 3.810 3.810 4.136 -0.326 RESID 121 (K): C 176.940 176.940 176.908 0.032 RESID 121 (K): CA 60.990 60.990 58.711 2.279 RESID 121 (K): CB 32.330 32.330 32.505 -0.175 RESID 121 (K): H 9.270 9.270 8.606 0.664 RESID 122 (D): N 117.930 117.930 118.480 -0.550 RESID 122 (D): HA 4.650 4.650 4.489 0.161 RESID 122 (D): C 179.240 179.240 177.926 1.314 RESID 122 (D): CA 57.300 57.300 56.203 1.097 RESID 122 (D): CB 40.440 40.440 39.588 0.852 RESID 122 (D): H 8.490 8.490 8.670 -0.180 RESID 123 (N): N 121.460 121.460 118.490 2.970 RESID 123 (N): HA 4.500 4.500 4.378 0.122 RESID 123 (N): C 175.710 175.710 176.813 -1.103 RESID 123 (N): CA 57.810 57.810 56.191 1.619 RESID 123 (N): CB 40.880 40.880 38.557 2.323 RESID 123 (N): H 8.300 8.300 7.525 0.775 RESID 124 (L): N 122.160 122.160 119.639 2.521 RESID 124 (L): HA 3.990 3.990 4.557 -0.567 RESID 124 (L): C 178.060 178.060 179.618 -1.558 RESID 124 (L): CA 58.290 58.290 57.120 1.171 RESID 124 (L): CB 42.380 42.380 40.600 1.780 RESID 124 (L): H 8.080 8.080 7.519 0.561 RESID 125 (L): N 113.300 113.300 116.499 -3.199 RESID 125 (L): HA 4.000 4.000 4.065 -0.065 RESID 125 (L): C 178.380 178.380 179.547 -1.167 RESID 125 (L): CA 57.410 57.410 58.647 -1.236 RESID 125 (L): CB 42.150 42.150 41.921 0.229 RESID 125 (L): H 8.280 8.280 7.641 0.639 RESID 126 (Y): N 112.130 112.130 116.103 -3.973 RESID 126 (Y): HA 4.880 4.880 4.775 0.105 RESID 126 (Y): C 176.940 176.940 176.709 0.231 RESID 126 (Y): CA 57.910 57.910 58.975 -1.065 RESID 126 (Y): CB 40.420 40.420 40.883 -0.463 RESID 126 (Y): H 7.800 7.800 8.457 -0.657 RESID 127 (G): N 110.040 110.040 106.837 3.203 RESID 127 (G): C 173.230 173.230 173.905 -0.675 RESID 127 (G): CA 46.110 46.110 44.464 1.646 RESID 127 (G): H 8.230 8.230 8.295 -0.065 N HA C CA CB H RESID 3 (G): -2.701 ----- -0.111 0.757 ----- -0.319 RESID 4 (S): -2.613 0.240 -1.561 -0.108 0.236 -0.080 RESID 5 (H): 0.759 -0.159 -0.984 -1.528 -0.838 0.488 RESID 6 (H): 1.289 -0.174 -0.928 -1.088 -1.039 0.144 RESID 7 (H): 5.273 -0.822 ----- 3.050 8.727 0.099 RESID 8 (H): 5.070 -0.399 ----- -2.010 11.293 -0.919 RESID 9 (H): ----- ----- ----- 2.231 -1.136 0.163 RESID 10 (H): 0.477 -0.839 ----- ----- -4.519 0.317 RESID 11 (G): -3.000 ----- ----- -1.544 ----- -0.036 RESID 12 (S): -10.410 -0.102 -1.436 -0.030 -0.064 -1.012 RESID 13 (E): -1.625 -0.343 1.274 0.409 0.292 0.184 RESID 14 (P): ----- -0.155 0.491 0.714 -0.474 ----- RESID 15 (T): 2.755 -0.146 0.553 -0.127 1.083 0.015 RESID 16 (T): -0.752 -0.064 -0.231 0.969 0.800 0.536 RESID 17 (P): ----- -0.116 ----- 0.149 0.453 ----- RESID 18 (T): -3.039 -0.180 0.699 -0.439 0.307 -0.059 RESID 19 (T): -0.327 -0.650 0.545 1.269 0.684 -0.597 RESID 20 (N): -1.181 0.074 0.653 0.167 -0.900 0.144 RESID 21 (L): -3.480 0.068 -0.314 1.024 1.851 -0.535 RESID 22 (K): 2.166 -0.105 -2.532 0.063 -0.911 1.712 RESID 23 (I): 6.142 -0.182 -0.795 -0.964 0.159 -0.565 RESID 24 (Y): 2.438 -0.064 -0.993 0.339 0.202 0.422 RESID 25 (K): -1.519 -0.349 1.036 0.793 0.728 0.243 RESID 26 (V): -3.300 -0.102 -1.002 -0.688 0.889 0.127 RESID 27 (D): 3.917 0.039 0.919 1.320 0.153 -0.553 RESID 28 (D): -5.392 -0.069 -0.789 -0.624 0.752 -0.289 RESID 29 (L): 4.530 0.432 0.407 1.309 0.696 0.864 RESID 30 (Q): 2.635 -0.183 -1.797 0.163 0.007 0.401 RESID 31 (K): 2.634 0.036 -0.489 -0.834 -0.552 -0.392 RESID 32 (I): 4.014 -0.013 0.750 -1.327 -0.651 -0.004 RESID 33 (N): -0.439 -0.091 -0.204 0.228 1.159 0.060 RESID 34 (G): -2.912 ----- -0.428 -0.156 ----- -0.302 RESID 35 (I): 0.208 0.058 0.361 0.820 1.405 -0.371 RESID 36 (W): -0.813 -0.065 0.409 0.556 -0.191 0.448 RESID 37 (Q): 0.703 -0.253 -0.819 1.225 1.634 0.188 RESID 38 (V): -5.055 0.478 0.874 0.522 1.119 0.947 RESID 39 (R): 5.596 -0.181 -0.131 -1.781 -2.184 0.038 RESID 40 (N): 4.709 0.129 -1.905 1.723 1.743 -0.370 RESID 41 (N): 6.562 -0.113 0.679 -1.399 -0.668 0.190 RESID 42 (I): 3.423 0.248 1.901 -1.391 -1.497 -0.122 RESID 43 (L): 3.564 -0.096 1.302 1.879 1.884 1.406 RESID 44 (V): -1.677 0.253 -0.642 -0.391 -0.464 -0.600 RESID 45 (P): ----- 0.490 -0.067 -0.176 1.111 ----- RESID 46 (T): -2.203 0.137 -1.474 -1.425 0.273 -0.656 RESID 47 (D): -1.030 -0.286 -0.809 0.098 0.076 -0.318 RESID 48 (F): -2.649 -0.770 0.074 4.047 0.283 0.044 RESID 49 (T): -3.413 0.149 -2.795 -4.015 4.296 0.112 RESID 50 (W): -2.996 -0.876 0.812 2.120 0.374 -0.703 RESID 51 (V): -3.529 0.143 -0.034 -0.121 -0.553 0.313 RESID 52 (D): 1.371 0.227 0.078 0.816 0.323 -0.875 RESID 53 (N): -5.599 0.338 -1.057 -0.315 3.784 -0.569 RESID 54 (G): -0.098 ----- -0.306 1.538 ----- 0.301 RESID 55 (I): 1.972 -0.231 1.278 -0.237 1.759 0.700 RESID 56 (A): -0.329 -0.338 0.221 2.486 -0.831 0.693 RESID 57 (A): -2.907 -0.135 -0.339 -1.009 0.702 0.137 RESID 58 (D): -4.476 0.070 -0.434 -0.576 0.623 0.478 RESID 59 (D): 0.476 0.397 -3.243 -0.749 1.040 -0.720 RESID 60 (V): -2.429 0.368 -0.538 -1.440 -1.334 0.036 RESID 61 (I): 7.101 -0.155 0.630 -0.026 0.907 0.427 RESID 62 (E): 1.992 0.169 1.147 0.401 -2.263 0.848 RESID 63 (V): 1.004 0.194 -0.279 -0.403 3.400 -0.150 RESID 64 (T): -0.866 -0.048 0.437 0.447 0.360 0.316 RESID 65 (S): -4.695 -0.993 -1.044 -0.957 -0.682 -0.043 RESID 66 (N): -0.615 0.092 0.398 -1.801 -0.267 -0.074 RESID 67 (G): 0.227 ----- -0.946 0.655 ----- -0.222 RESID 68 (T): -0.526 -0.109 -0.394 -0.568 0.573 -0.211 RESID 69 (R): -0.851 0.305 1.538 0.235 -0.474 0.148 RESID 70 (T): -1.632 -0.095 1.755 -0.976 -0.332 -0.814 RESID 71 (S): -10.561 -0.211 ----- 0.992 -0.315 -0.329 RESID 72 (D): -1.264 0.035 -0.896 -0.343 0.015 -0.001 RESID 73 (Q): -5.217 -0.646 -0.948 0.267 -2.045 0.009 RESID 74 (V): 2.083 -0.150 -1.175 -0.077 -0.241 -0.402 RESID 75 (L): -3.587 -0.224 -1.845 -0.433 -0.487 -0.544 RESID 76 (Q): -3.379 0.001 1.467 -0.616 0.635 -0.639 RESID 77 (K): 1.928 -0.405 1.042 2.491 -0.468 0.543 RESID 78 (G): 5.500 ----- 0.897 0.494 ----- 0.430 RESID 79 (G): -0.016 ----- -0.874 -1.382 ----- 0.512 RESID 80 (Y): -2.283 0.279 0.543 -0.409 -0.859 0.761 RESID 81 (F): 3.319 0.890 0.149 0.284 1.086 1.611 RESID 82 (V): -8.841 0.739 1.773 -2.358 -2.835 0.099 RESID 83 (I): -1.328 -0.058 -0.931 1.407 1.096 0.763 RESID 84 (N): -5.292 -0.098 3.328 -1.965 -0.428 -0.638 RESID 85 (P): ----- -0.025 ----- -0.268 0.966 ----- RESID 86 (N): -3.111 0.031 -0.076 -1.511 -0.918 -0.374 RESID 87 (N): 0.790 0.529 0.633 -0.962 -2.279 0.240 RESID 88 (V): -0.794 -0.047 -0.276 -0.983 -0.979 -0.217 RESID 89 (K): 0.972 -0.277 1.162 1.101 -1.212 -0.083 RESID 90 (S): -3.054 -0.055 -0.457 0.156 -0.185 -0.478 RESID 91 (V): 2.800 -0.190 -0.131 1.588 1.641 0.263 RESID 92 (G): 0.654 ----- -1.149 1.625 ----- 0.419 RESID 93 (T): -0.682 -0.045 6.921 -0.051 0.247 -0.066 RESID 94 (P): ----- 0.001 0.266 -0.083 -0.433 ----- RESID 95 (M): 1.708 0.027 0.427 -1.915 -1.486 0.417 RESID 96 (K): 0.902 -0.698 0.849 0.056 -0.481 0.147 RESID 97 (G): 1.638 ----- -0.010 -1.374 ----- 0.651 RESID 98 (S): 2.413 0.578 1.803 0.808 3.323 1.014 RESID 99 (G): ----- ----- 0.556 0.823 ----- ----- RESID 100 (G): -0.258 ----- -0.986 0.538 ----- 0.540 RESID 101 (L): 0.364 -0.310 -0.065 -1.016 0.484 -0.888 RESID 102 (S): 1.793 -0.212 -0.195 -0.090 0.045 -0.269 RESID 103 (W): -1.562 -0.179 -1.281 -0.014 1.296 -0.281 RESID 104 (A): -1.794 -0.292 -0.267 0.404 1.489 -0.101 RESID 105 (Q): -0.233 0.743 1.004 1.594 0.465 1.117 RESID 106 (V): 8.243 -0.030 -1.282 0.379 -1.105 0.677 RESID 107 (N): -0.718 -0.293 -0.575 -0.286 0.845 -0.386 RESID 108 (F): 0.452 0.423 2.286 -1.148 1.097 -0.595 RESID 109 (T): -0.718 -0.288 -0.448 1.097 -0.090 -0.021 RESID 110 (T): 4.350 -0.048 1.631 1.533 -1.857 1.488 RESID 111 (G): 1.164 ----- -1.302 0.812 ----- 0.545 RESID 112 (G): -2.121 ----- 0.203 -0.926 ----- -0.106 RESID 113 (N): -1.627 0.210 1.339 0.961 -0.808 0.217 RESID 114 (V): 5.729 -0.322 0.465 -0.040 3.683 0.500 RESID 115 (W): -1.380 -0.470 0.133 0.193 -1.081 0.160 RESID 116 (L): 1.109 0.168 0.839 -0.803 0.062 -0.027 RESID 117 (N): -0.095 0.798 -2.881 -1.353 0.482 1.131 RESID 118 (T): -0.576 0.354 -4.825 -2.555 0.027 -0.671 RESID 119 (T): -9.476 0.269 1.730 -1.373 1.932 -0.654 RESID 120 (S): -0.344 -0.097 0.326 0.113 -0.356 0.521 RESID 121 (K): -1.562 -0.326 0.032 2.279 -0.175 0.664 RESID 122 (D): -0.550 0.161 1.314 1.097 0.852 -0.180 RESID 123 (N): 2.970 0.122 -1.103 1.619 2.323 0.775 RESID 124 (L): 2.521 -0.567 -1.558 1.171 1.780 0.561 RESID 125 (L): -3.199 -0.065 -1.167 -1.236 0.229 0.639 RESID 126 (Y): -3.973 0.105 0.231 -1.065 -0.463 -0.657 RESID 127 (G): 3.203 ----- -0.675 1.646 ----- -0.065 DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 118 Average Difference: 0.263 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 135 Average Difference: 0.014 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 118 Average Difference: 0.048 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 125 Average Difference: -0.037 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 112 Average Difference: -0.361 +/- 1.872 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 119 Average Difference: -0.084 +/- 0.556 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.344 0.226 RESID 2 (R): C 175.840 175.840 176.859 -1.019 RESID 2 (R): CA 56.490 56.490 56.806 -0.316 RESID 2 (R): CB 31.020 31.020 30.980 0.041 RESID 3 (G): N 110.530 110.530 111.949 -1.419 RESID 3 (G): C 174.000 174.000 173.544 0.456 RESID 3 (G): CA 45.310 45.310 44.533 0.777 RESID 3 (G): H 8.400 8.400 8.637 -0.237 RESID 4 (S): N 115.580 115.580 117.161 -1.581 RESID 4 (S): HA 4.470 4.470 4.187 0.283 RESID 4 (S): C 174.190 174.190 173.728 0.462 RESID 4 (S): CA 58.360 58.360 58.487 -0.127 RESID 4 (S): CB 63.590 63.590 63.120 0.471 RESID 4 (S): H 8.240 8.240 8.257 -0.017 RESID 5 (H): N 123.780 123.780 122.316 1.464 RESID 5 (H): HA 4.540 4.540 4.639 -0.099 RESID 5 (H): C 174.710 174.710 174.751 -0.041 RESID 5 (H): CA 54.660 54.660 55.505 -0.845 RESID 5 (H): CB 29.550 29.550 30.560 -1.010 RESID 5 (H): H 8.450 8.450 8.168 0.282 RESID 6 (H): N 119.890 119.890 118.520 1.370 RESID 6 (H): HA 4.570 4.570 4.475 0.095 RESID 6 (H): C 172.650 172.650 173.979 -1.329 RESID 6 (H): CA 55.410 55.410 55.816 -0.406 RESID 6 (H): CB 30.950 30.950 30.598 0.352 RESID 6 (H): H 8.130 8.130 8.181 -0.051 RESID 7 (H): N 128.890 128.890 124.077 4.813 RESID 7 (H): HA 4.040 4.040 4.912 -0.872 RESID 7 (H): CA 59.230 59.230 55.840 3.390 RESID 7 (H): CB 38.450 38.450 30.744 7.705 RESID 7 (H): H 8.570 8.570 8.341 0.229 RESID 8 (H): N 130.460 130.460 125.000 5.460 RESID 8 (H): HA 4.420 4.420 4.780 -0.360 RESID 8 (H): CA 54.120 54.120 55.590 -1.470 RESID 8 (H): CB 43.240 43.240 28.718 14.522 RESID 8 (H): H 7.940 7.940 9.014 -1.074 RESID 9 (H): CA 58.060 58.060 56.566 1.494 RESID 9 (H): CB 29.560 29.560 31.256 -1.696 RESID 9 (H): H 8.830 8.830 8.126 0.704 RESID 10 (H): N 123.950 123.950 120.412 3.538 RESID 10 (H): HA 3.800 3.800 4.750 -0.950 RESID 10 (H): CB 26.500 26.500 27.691 -1.191 RESID 10 (H): H 8.480 8.480 8.624 -0.144 RESID 11 (G): N 109.900 109.900 107.339 2.561 RESID 11 (G): CA 43.190 43.190 45.881 -2.691 RESID 11 (G): H 8.330 8.330 7.846 0.484 RESID 12 (S): N 107.110 107.110 114.853 -7.743 RESID 12 (S): HA 4.450 4.450 4.522 -0.072 RESID 12 (S): C 173.400 173.400 174.126 -0.726 RESID 12 (S): CA 58.420 58.420 59.036 -0.616 RESID 12 (S): CB 64.010 64.010 64.325 -0.315 RESID 12 (S): H 7.370 7.370 8.211 -0.841 RESID 13 (E): N 121.580 121.580 120.490 1.090 RESID 13 (E): HA 4.390 4.390 4.549 -0.159 RESID 13 (E): C 176.310 176.310 173.823 2.487 RESID 13 (E): CA 54.240 54.240 55.028 -0.787 RESID 13 (E): CB 30.670 30.670 31.549 -0.879 RESID 13 (E): H 8.170 8.170 7.617 0.553 RESID 14 (P): HA 4.450 4.450 4.572 -0.122 RESID 14 (P): C 177.020 177.020 177.369 -0.349 RESID 14 (P): CA 63.150 63.150 62.819 0.331 RESID 14 (P): CB 32.210 32.210 32.480 -0.270 RESID 15 (T): N 114.110 114.110 122.567 -8.457 RESID 15 (T): HA 4.350 4.350 4.467 -0.117 RESID 15 (T): C 174.550 174.550 173.919 0.631 RESID 15 (T): CA 62.280 62.280 61.877 0.403 RESID 15 (T): CB 70.200 70.200 68.524 1.676 RESID 15 (T): H 8.230 8.230 8.441 -0.211 RESID 16 (T): N 119.460 119.460 119.594 -0.134 RESID 16 (T): HA 4.590 4.590 4.608 -0.018 RESID 16 (T): C 172.650 172.650 172.753 -0.103 RESID 16 (T): CA 60.210 60.210 59.081 1.129 RESID 16 (T): CB 69.980 69.980 69.311 0.669 RESID 16 (T): H 8.150 8.150 7.562 0.588 RESID 17 (P): HA 4.540 4.540 4.485 0.055 RESID 17 (P): CA 63.100 63.100 63.060 0.040 RESID 17 (P): CB 32.440 32.440 32.253 0.187 RESID 18 (T): N 112.340 112.340 117.038 -4.698 RESID 18 (T): HA 4.350 4.350 4.439 -0.089 RESID 18 (T): C 174.900 174.900 174.875 0.025 RESID 18 (T): CA 62.010 62.010 61.336 0.674 RESID 18 (T): CB 69.670 69.670 69.009 0.661 RESID 18 (T): H 8.420 8.420 8.397 0.023 RESID 19 (T): N 115.300 115.300 118.092 -2.792 RESID 19 (T): HA 4.090 4.090 4.331 -0.241 RESID 19 (T): C 173.910 173.910 174.094 -0.184 RESID 19 (T): CA 63.020 63.020 63.550 -0.530 RESID 19 (T): CB 69.880 69.880 69.273 0.607 RESID 19 (T): H 7.690 7.690 7.971 -0.281 RESID 20 (N): N 120.260 120.260 123.537 -3.277 RESID 20 (N): HA 4.720 4.720 4.699 0.021 RESID 20 (N): C 175.030 175.030 173.058 1.972 RESID 20 (N): CA 53.510 53.510 52.883 0.627 RESID 20 (N): CB 38.600 38.600 40.622 -2.022 RESID 20 (N): H 8.570 8.570 8.601 -0.031 RESID 21 (L): N 122.510 122.510 123.745 -1.235 RESID 21 (L): HA 4.360 4.360 4.222 0.138 RESID 21 (L): C 176.750 176.750 176.857 -0.107 RESID 21 (L): CA 55.600 55.600 54.999 0.601 RESID 21 (L): CB 42.160 42.160 40.456 1.704 RESID 21 (L): H 7.910 7.910 8.644 -0.734 RESID 22 (K): N 123.610 123.610 121.995 1.615 RESID 22 (K): HA 3.810 3.810 3.813 -0.003 RESID 22 (K): C 173.740 173.740 176.336 -2.596 RESID 22 (K): CA 56.600 56.600 56.919 -0.319 RESID 22 (K): CB 32.610 32.610 33.159 -0.549 RESID 22 (K): H 8.790 8.790 6.915 1.875 RESID 23 (I): N 124.910 124.910 118.824 6.086 RESID 23 (I): HA 3.960 3.960 4.138 -0.178 RESID 23 (I): C 175.290 175.290 176.046 -0.756 RESID 23 (I): CA 61.340 61.340 62.516 -1.176 RESID 23 (I): CB 39.240 39.240 39.127 0.113 RESID 23 (I): H 7.660 7.660 8.148 -0.488 RESID 24 (Y): N 129.350 129.350 126.605 2.745 RESID 24 (Y): HA 4.410 4.410 4.447 -0.037 RESID 24 (Y): C 173.860 173.860 174.979 -1.119 RESID 24 (Y): CA 56.880 56.880 56.999 -0.119 RESID 24 (Y): CB 41.530 41.530 41.175 0.355 RESID 24 (Y): H 9.160 9.160 8.893 0.267 RESID 25 (K): N 120.450 120.450 121.436 -0.986 RESID 25 (K): HA 4.530 4.530 4.879 -0.349 RESID 25 (K): C 177.150 177.150 176.272 0.878 RESID 25 (K): CA 55.590 55.590 54.714 0.876 RESID 25 (K): CB 34.410 34.410 33.314 1.096 RESID 25 (K): H 8.750 8.750 8.532 0.218 RESID 26 (V): N 123.580 123.580 126.268 -2.688 RESID 26 (V): HA 4.070 4.070 4.158 -0.088 RESID 26 (V): C 175.100 175.100 175.953 -0.853 RESID 26 (V): CA 61.560 61.560 62.942 -1.382 RESID 26 (V): CB 30.310 30.310 30.209 0.101 RESID 26 (V): H 8.820 8.820 8.719 0.101 RESID 27 (D): N 130.620 130.620 125.841 4.779 RESID 27 (D): HA 4.620 4.620 4.576 0.044 RESID 27 (D): C 177.130 177.130 175.941 1.189 RESID 27 (D): CA 58.320 58.320 56.713 1.607 RESID 27 (D): CB 41.760 41.760 41.810 -0.050 RESID 27 (D): H 8.460 8.460 8.985 -0.525 RESID 28 (D): N 112.900 112.900 118.190 -5.290 RESID 28 (D): HA 4.690 4.690 4.752 -0.062 RESID 28 (D): C 173.040 173.040 173.829 -0.789 RESID 28 (D): CA 53.900 53.900 54.503 -0.603 RESID 28 (D): CB 43.550 43.550 42.875 0.675 RESID 28 (D): H 8.070 8.070 8.323 -0.253 RESID 29 (L): N 127.160 127.160 122.839 4.321 RESID 29 (L): HA 5.600 5.600 5.136 0.464 RESID 29 (L): C 174.780 174.780 174.353 0.427 RESID 29 (L): CA 54.520 54.520 53.269 1.251 RESID 29 (L): CB 46.290 46.290 45.626 0.664 RESID 29 (L): H 8.950 8.950 8.108 0.842 RESID 30 (Q): N 124.510 124.510 122.005 2.505 RESID 30 (Q): HA 4.520 4.520 4.679 -0.159 RESID 30 (Q): C 172.450 172.450 174.176 -1.726 RESID 30 (Q): CA 54.070 54.070 53.683 0.387 RESID 30 (Q): CB 32.960 32.960 32.783 0.177 RESID 30 (Q): H 8.730 8.730 8.270 0.460 RESID 31 (K): N 125.880 125.880 123.125 2.755 RESID 31 (K): HA 3.810 3.810 3.828 -0.018 RESID 31 (K): C 174.780 174.780 175.358 -0.578 RESID 31 (K): CA 54.820 54.820 55.752 -0.932 RESID 31 (K): CB 30.400 30.400 30.888 -0.488 RESID 31 (K): H 8.230 8.230 8.601 -0.371 RESID 32 (I): N 129.880 129.880 125.350 4.530 RESID 32 (I): HA 3.960 3.960 3.979 -0.019 RESID 32 (I): C 176.000 176.000 175.436 0.564 RESID 32 (I): CA 58.680 58.680 60.245 -1.565 RESID 32 (I): CB 38.260 38.260 39.662 -1.402 RESID 32 (I): H 8.320 8.320 8.311 0.009 RESID 33 (N): N 125.870 125.870 125.622 0.248 RESID 33 (N): HA 4.250 4.250 4.382 -0.132 RESID 33 (N): C 175.150 175.150 175.447 -0.297 RESID 33 (N): CA 53.940 53.940 54.013 -0.073 RESID 33 (N): CB 37.290 37.290 37.657 -0.367 RESID 33 (N): H 9.200 9.200 9.395 -0.195 RESID 34 (G): N 101.690 101.690 101.579 0.111 RESID 34 (G): C 173.190 173.190 173.294 -0.104 RESID 34 (G): CA 45.130 45.130 45.361 -0.230 RESID 34 (G): H 8.270 8.270 8.402 -0.132 RESID 35 (I): N 119.020 119.020 116.626 2.394 RESID 35 (I): HA 4.360 4.360 4.347 0.013 RESID 35 (I): C 175.310 175.310 174.915 0.395 RESID 35 (I): CA 58.830 58.830 58.793 0.037 RESID 35 (I): CB 41.420 41.420 40.748 0.672 RESID 35 (I): H 7.400 7.400 7.375 0.025 RESID 36 (W): N 126.170 126.170 126.298 -0.128 RESID 36 (W): HA 4.520 4.520 4.558 -0.038 RESID 36 (W): C 176.300 176.300 175.930 0.370 RESID 36 (W): CA 58.320 58.320 58.126 0.194 RESID 36 (W): CB 29.520 29.520 29.671 -0.151 RESID 36 (W): H 8.880 8.880 8.423 0.457 RESID 37 (Q): N 123.140 123.140 122.553 0.587 RESID 37 (Q): HA 5.280 5.280 5.515 -0.235 RESID 37 (Q): C 173.780 173.780 174.590 -0.810 RESID 37 (Q): CA 55.150 55.150 53.872 1.278 RESID 37 (Q): CB 34.730 34.730 33.045 1.685 RESID 37 (Q): H 9.370 9.370 9.169 0.201 RESID 38 (V): N 118.650 118.650 123.653 -5.003 RESID 38 (V): HA 4.830 4.830 4.420 0.410 RESID 38 (V): C 175.820 175.820 174.931 0.889 RESID 38 (V): CA 60.830 60.830 60.259 0.571 RESID 38 (V): CB 35.390 35.390 34.265 1.125 RESID 38 (V): H 10.060 10.060 9.082 0.978 RESID 39 (R): N 127.970 127.970 122.281 5.689 RESID 39 (R): HA 4.510 4.510 4.726 -0.216 RESID 39 (R): C 173.890 173.890 174.017 -0.127 RESID 39 (R): CA 53.810 53.810 55.593 -1.783 RESID 39 (R): CB 32.780 32.780 34.900 -2.120 RESID 39 (R): H 8.590 8.590 8.535 0.055 RESID 40 (N): N 124.980 124.980 119.971 5.009 RESID 40 (N): HA 5.480 5.480 5.325 0.155 RESID 40 (N): C 173.600 173.600 175.361 -1.761 RESID 40 (N): CA 53.130 53.130 51.429 1.701 RESID 40 (N): CB 42.890 42.890 41.216 1.674 RESID 40 (N): H 8.050 8.050 8.410 -0.360 RESID 41 (N): N 125.110 125.110 118.315 6.795 RESID 41 (N): HA 4.570 4.570 4.691 -0.121 RESID 41 (N): C 176.620 176.620 175.837 0.783 RESID 41 (N): CA 54.320 54.320 55.681 -1.361 RESID 41 (N): CB 37.660 37.660 38.346 -0.686 RESID 41 (N): H 9.970 9.970 9.518 0.452 RESID 42 (I): N 122.320 122.320 118.774 3.546 RESID 42 (I): HA 4.090 4.090 3.865 0.225 RESID 42 (I): C 178.500 178.500 176.348 2.152 RESID 42 (I): CA 62.650 62.650 64.194 -1.544 RESID 42 (I): CB 36.470 36.470 37.998 -1.528 RESID 42 (I): H 7.590 7.590 8.029 -0.439 RESID 43 (L): N 119.700 119.700 116.132 3.568 RESID 43 (L): HA 4.400 4.400 4.518 -0.118 RESID 43 (L): C 177.460 177.460 176.185 1.275 RESID 43 (L): CA 56.470 56.470 54.512 1.958 RESID 43 (L): CB 43.510 43.510 41.600 1.910 RESID 43 (L): H 9.020 9.020 7.619 1.401 RESID 44 (V): N 115.440 115.440 117.210 -1.770 RESID 44 (V): HA 4.850 4.850 4.553 0.297 RESID 44 (V): C 172.540 172.540 173.195 -0.655 RESID 44 (V): CA 59.450 59.450 59.767 -0.317 RESID 44 (V): CB 31.060 31.060 31.491 -0.431 RESID 44 (V): H 7.760 7.760 8.288 -0.528 RESID 45 (P): HA 4.790 4.790 4.294 0.496 RESID 45 (P): C 176.850 176.850 176.497 0.353 RESID 45 (P): CA 64.670 64.670 65.577 -0.907 RESID 45 (P): CB 33.310 33.310 32.151 1.159 RESID 46 (T): N 108.030 108.030 110.983 -2.953 RESID 46 (T): HA 4.510 4.510 4.346 0.164 RESID 46 (T): C 171.200 171.200 172.779 -1.579 RESID 46 (T): CA 60.220 60.220 61.899 -1.679 RESID 46 (T): CB 70.000 70.000 69.066 0.934 RESID 46 (T): H 7.180 7.180 7.828 -0.648 RESID 47 (D): N 118.480 118.480 120.545 -2.065 RESID 47 (D): HA 4.120 4.120 4.450 -0.330 RESID 47 (D): C 173.890 173.890 174.688 -0.798 RESID 47 (D): CA 55.230 55.230 55.059 0.171 RESID 47 (D): CB 39.680 39.680 39.526 0.154 RESID 47 (D): H 8.260 8.260 8.631 -0.371 RESID 48 (F): N 117.980 117.980 120.579 -2.599 RESID 48 (F): HA 3.990 3.990 4.882 -0.892 RESID 48 (F): C 176.880 176.880 176.914 -0.034 RESID 48 (F): CA 59.790 59.790 55.605 4.185 RESID 48 (F): CB 39.890 39.890 39.560 0.330 RESID 48 (F): H 8.050 8.050 8.118 -0.068 RESID 49 (T): N 121.120 121.120 124.477 -3.357 RESID 49 (T): HA 4.110 4.110 4.008 0.102 RESID 49 (T): C 172.950 172.950 175.852 -2.902 RESID 49 (T): CA 59.590 59.590 63.581 -3.991 RESID 49 (T): CB 71.770 71.770 67.448 4.322 RESID 49 (T): H 8.620 8.620 8.511 0.109 RESID 50 (W): N 123.660 123.660 126.927 -3.267 RESID 50 (W): HA 3.700 3.700 4.575 -0.875 RESID 50 (W): C 179.180 179.180 178.377 0.803 RESID 50 (W): CA 60.440 60.440 58.689 1.751 RESID 50 (W): CB 28.890 28.890 28.539 0.351 RESID 50 (W): H 7.800 7.800 8.573 -0.773 RESID 51 (V): N 114.510 114.510 117.947 -3.437 RESID 51 (V): HA 3.940 3.940 3.783 0.157 RESID 51 (V): C 176.530 176.530 176.554 -0.024 RESID 51 (V): CA 65.080 65.080 65.197 -0.117 RESID 51 (V): CB 31.600 31.600 32.129 -0.529 RESID 51 (V): H 7.870 7.870 7.567 0.303 RESID 52 (D): N 115.610 115.610 114.070 1.540 RESID 52 (D): HA 5.010 5.010 4.762 0.248 RESID 52 (D): C 176.580 176.580 176.401 0.179 RESID 52 (D): CA 55.800 55.800 55.024 0.776 RESID 52 (D): CB 42.060 42.060 41.616 0.444 RESID 52 (D): H 7.060 7.060 7.980 -0.920 RESID 53 (N): N 113.040 113.040 118.653 -5.613 RESID 53 (N): HA 5.310 5.310 4.930 0.380 RESID 53 (N): C 173.580 173.580 174.714 -1.134 RESID 53 (N): CA 53.600 53.600 54.066 -0.466 RESID 53 (N): CB 43.410 43.410 39.582 3.828 RESID 53 (N): H 7.810 7.810 8.362 -0.552 RESID 54 (G): N 106.530 106.530 106.366 0.164 RESID 54 (G): C 172.380 172.380 172.569 -0.189 RESID 54 (G): CA 45.590 45.590 43.937 1.653 RESID 54 (G): H 7.930 7.930 7.603 0.327 RESID 55 (I): N 123.850 123.850 121.106 2.744 RESID 55 (I): HA 3.790 3.790 3.994 -0.204 RESID 55 (I): C 175.660 175.660 174.407 1.253 RESID 55 (I): CA 60.120 60.120 60.053 0.066 RESID 55 (I): CB 41.400 41.400 39.601 1.799 RESID 55 (I): H 8.220 8.220 7.451 0.769 RESID 56 (A): N 131.750 131.750 132.127 -0.377 RESID 56 (A): HA 4.300 4.300 4.592 -0.292 RESID 56 (A): C 178.060 178.060 177.934 0.126 RESID 56 (A): CA 53.450 53.450 50.937 2.513 RESID 56 (A): CB 16.860 16.860 17.750 -0.890 RESID 56 (A): H 9.150 9.150 8.571 0.579 RESID 57 (A): N 126.710 126.710 129.584 -2.874 RESID 57 (A): HA 3.630 3.630 3.754 -0.124 RESID 57 (A): C 179.270 179.270 179.591 -0.321 RESID 57 (A): CA 54.150 54.150 55.160 -1.010 RESID 57 (A): CB 18.810 18.810 18.081 0.729 RESID 57 (A): H 8.680 8.680 8.511 0.169 RESID 58 (D): N 113.610 113.610 117.719 -4.109 RESID 58 (D): HA 4.490 4.490 4.424 0.066 RESID 58 (D): C 177.150 177.150 177.495 -0.345 RESID 58 (D): CA 55.870 55.870 56.529 -0.659 RESID 58 (D): CB 41.080 41.080 40.575 0.505 RESID 58 (D): H 8.550 8.550 8.033 0.517 RESID 59 (D): N 117.640 117.640 116.685 0.955 RESID 59 (D): HA 5.100 5.100 4.627 0.473 RESID 59 (D): C 174.140 174.140 177.336 -3.196 RESID 59 (D): CA 55.140 55.140 55.807 -0.667 RESID 59 (D): CB 42.180 42.180 41.276 0.904 RESID 59 (D): H 8.020 8.020 8.792 -0.772 RESID 60 (V): N 111.100 111.100 114.676 -3.576 RESID 60 (V): HA 5.180 5.180 4.804 0.376 RESID 60 (V): C 174.650 174.650 175.319 -0.669 RESID 60 (V): CA 58.450 58.450 59.871 -1.421 RESID 60 (V): CB 32.910 32.910 34.342 -1.432 RESID 60 (V): H 7.560 7.560 7.647 -0.087 RESID 61 (I): N 121.460 121.460 114.499 6.961 RESID 61 (I): HA 4.380 4.380 4.538 -0.159 RESID 61 (I): C 175.710 175.710 175.071 0.639 RESID 61 (I): CA 60.090 60.090 60.079 0.011 RESID 61 (I): CB 41.480 41.480 40.521 0.959 RESID 61 (I): H 9.270 9.270 8.907 0.363 RESID 62 (E): N 128.490 128.490 127.254 1.236 RESID 62 (E): HA 4.640 4.640 4.423 0.217 RESID 62 (E): C 176.780 176.780 175.368 1.412 RESID 62 (E): CA 57.510 57.510 57.493 0.017 RESID 62 (E): CB 28.230 28.230 30.698 -2.468 RESID 62 (E): H 9.620 9.620 8.879 0.741 RESID 63 (V): N 119.970 119.970 118.822 1.148 RESID 63 (V): HA 5.400 5.400 5.290 0.110 RESID 63 (V): C 176.200 176.200 176.573 -0.373 RESID 63 (V): CA 58.650 58.650 58.150 0.500 RESID 63 (V): CB 37.770 37.770 34.656 3.114 RESID 63 (V): H 8.070 8.070 8.233 -0.163 RESID 64 (T): N 110.100 110.100 112.032 -1.932 RESID 64 (T): HA 4.570 4.570 4.655 -0.085 RESID 64 (T): C 176.510 176.510 175.832 0.678 RESID 64 (T): CA 60.820 60.820 60.623 0.197 RESID 64 (T): CB 71.530 71.530 71.243 0.287 RESID 64 (T): H 8.710 8.710 8.383 0.327 RESID 65 (S): N 113.360 113.360 118.930 -5.570 RESID 65 (S): HA 2.740 2.740 3.607 -0.867 RESID 65 (S): C 174.300 174.300 175.316 -1.016 RESID 65 (S): CA 60.740 60.740 61.159 -0.419 RESID 65 (S): CB 62.190 62.190 62.537 -0.347 RESID 65 (S): H 8.870 8.870 8.768 0.102 RESID 66 (N): N 115.500 115.500 117.605 -2.105 RESID 66 (N): HA 4.720 4.720 4.631 0.089 RESID 66 (N): C 176.610 176.610 175.908 0.702 RESID 66 (N): CA 51.840 51.840 53.129 -1.288 RESID 66 (N): CB 38.830 38.830 39.337 -0.507 RESID 66 (N): H 7.370 7.370 7.524 -0.154 RESID 67 (G): N 108.580 108.580 106.668 1.912 RESID 67 (G): C 173.180 173.180 174.141 -0.961 RESID 67 (G): CA 45.540 45.540 44.968 0.572 RESID 67 (G): H 8.210 8.210 8.476 -0.266 RESID 68 (T): N 117.050 117.050 117.580 -0.530 RESID 68 (T): HA 4.150 4.150 4.127 0.023 RESID 68 (T): C 174.050 174.050 174.075 -0.025 RESID 68 (T): CA 62.760 62.760 63.348 -0.588 RESID 68 (T): CB 69.380 69.380 69.271 0.109 RESID 68 (T): H 7.410 7.410 7.559 -0.149 RESID 69 (R): N 126.830 126.830 127.855 -1.025 RESID 69 (R): HA 4.560 4.560 4.257 0.303 RESID 69 (R): C 177.270 177.270 176.057 1.213 RESID 69 (R): CA 57.350 57.350 56.794 0.556 RESID 69 (R): CB 30.630 30.630 31.045 -0.415 RESID 69 (R): H 8.840 8.840 8.608 0.232 RESID 70 (T): N 116.650 116.650 116.967 -0.317 RESID 70 (T): HA 4.430 4.430 4.655 -0.225 RESID 70 (T): C 175.990 175.990 174.467 1.523 RESID 70 (T): CA 61.010 61.010 60.608 0.403 RESID 70 (T): CB 68.980 68.980 70.116 -1.136 RESID 70 (T): H 7.630 7.630 8.196 -0.566 RESID 71 (S): N 109.900 109.900 119.147 -9.247 RESID 71 (S): HA 4.320 4.320 4.343 -0.023 RESID 71 (S): CA 60.500 60.500 59.560 0.940 RESID 71 (S): CB 63.200 63.200 63.121 0.079 RESID 71 (S): H 8.330 8.330 8.401 -0.071 RESID 72 (D): N 118.010 118.010 121.363 -3.353 RESID 72 (D): HA 4.470 4.470 4.501 -0.031 RESID 72 (D): C 175.750 175.750 176.449 -0.699 RESID 72 (D): CA 55.190 55.190 55.977 -0.787 RESID 72 (D): CB 40.340 40.340 40.768 -0.428 RESID 72 (D): H 8.440 8.440 8.399 0.041 RESID 73 (Q): N 113.130 113.130 117.446 -4.316 RESID 73 (Q): HA 3.670 3.670 4.395 -0.725 RESID 73 (Q): C 174.180 174.180 175.308 -1.128 RESID 73 (Q): CA 55.510 55.510 55.512 -0.002 RESID 73 (Q): CB 27.660 27.660 29.832 -2.172 RESID 73 (Q): H 7.670 7.670 7.966 -0.296 RESID 74 (V): N 121.780 121.780 119.590 2.190 RESID 74 (V): HA 4.020 4.020 4.263 -0.243 RESID 74 (V): C 174.740 174.740 175.334 -0.594 RESID 74 (V): CA 61.210 61.210 60.563 0.647 RESID 74 (V): CB 32.290 32.290 32.768 -0.478 RESID 74 (V): H 7.790 7.790 8.240 -0.450 RESID 75 (L): N 125.800 125.800 129.413 -3.613 RESID 75 (L): HA 4.090 4.090 4.369 -0.279 RESID 75 (L): C 174.590 174.590 175.916 -1.326 RESID 75 (L): CA 55.410 55.410 55.755 -0.345 RESID 75 (L): CB 42.330 42.330 42.755 -0.425 RESID 75 (L): H 8.020 8.020 8.553 -0.533 RESID 76 (Q): N 117.490 117.490 120.384 -2.894 RESID 76 (Q): HA 4.380 4.380 4.387 -0.007 RESID 76 (Q): C 175.050 175.050 173.646 1.404 RESID 76 (Q): CA 53.600 53.600 54.276 -0.676 RESID 76 (Q): CB 33.120 33.120 32.299 0.821 RESID 76 (Q): H 8.090 8.090 9.048 -0.958 RESID 77 (K): N 123.330 123.330 121.286 2.044 RESID 77 (K): HA 3.770 3.770 4.151 -0.381 RESID 77 (K): C 177.540 177.540 176.598 0.942 RESID 77 (K): CA 58.840 58.840 56.269 2.571 RESID 77 (K): CB 32.130 32.130 32.534 -0.404 RESID 77 (K): H 8.870 8.870 8.402 0.468 RESID 78 (G): N 116.160 116.160 111.371 4.789 RESID 78 (G): C 174.250 174.250 173.225 1.025 RESID 78 (G): CA 45.260 45.260 44.776 0.483 RESID 78 (G): H 9.060 9.060 8.976 0.084 RESID 79 (G): N 108.190 108.190 107.297 0.893 RESID 79 (G): C 171.140 171.140 172.183 -1.043 RESID 79 (G): CA 43.680 43.680 44.865 -1.185 RESID 79 (G): H 8.110 8.110 7.569 0.541 RESID 80 (Y): N 116.010 116.010 118.260 -2.250 RESID 80 (Y): HA 5.600 5.600 5.340 0.260 RESID 80 (Y): C 174.890 174.890 174.517 0.373 RESID 80 (Y): CA 56.970 56.970 57.367 -0.397 RESID 80 (Y): CB 42.280 42.280 43.074 -0.794 RESID 80 (Y): H 8.470 8.470 7.773 0.697 RESID 81 (F): N 115.770 115.770 112.920 2.850 RESID 81 (F): HA 5.880 5.880 4.954 0.926 RESID 81 (F): C 173.010 173.010 172.841 0.169 RESID 81 (F): CA 56.340 56.340 56.208 0.132 RESID 81 (F): CB 42.130 42.130 40.861 1.269 RESID 81 (F): H 9.680 9.680 8.249 1.431 RESID 82 (V): N 110.500 110.500 119.253 -8.753 RESID 82 (V): HA 5.060 5.060 4.344 0.716 RESID 82 (V): C 176.210 176.210 174.636 1.574 RESID 82 (V): CA 58.540 58.540 60.272 -1.732 RESID 82 (V): CB 33.400 33.400 36.127 -2.727 RESID 82 (V): H 9.010 9.010 8.972 0.038 RESID 83 (I): N 125.530 125.530 127.364 -1.834 RESID 83 (I): HA 4.030 4.030 4.115 -0.085 RESID 83 (I): C 174.020 174.020 174.886 -0.866 RESID 83 (I): CA 61.270 61.270 59.959 1.311 RESID 83 (I): CB 38.220 38.220 37.177 1.043 RESID 83 (I): H 9.480 9.480 8.692 0.788 RESID 84 (N): N 121.670 121.670 127.251 -5.581 RESID 84 (N): HA 4.580 4.580 4.686 -0.106 RESID 84 (N): C 178.640 178.640 174.498 4.142 RESID 84 (N): CA 50.570 50.570 51.891 -1.321 RESID 84 (N): CB 39.030 39.030 39.756 -0.726 RESID 84 (N): H 7.860 7.860 8.423 -0.563 RESID 85 (P): HA 4.140 4.140 4.284 -0.144 RESID 85 (P): CA 64.960 64.960 64.605 0.355 RESID 85 (P): CB 32.810 32.810 31.998 0.812 RESID 86 (N): N 112.680 112.680 116.540 -3.860 RESID 86 (N): HA 4.490 4.490 4.444 0.046 RESID 86 (N): C 175.950 175.950 175.819 0.131 RESID 86 (N): CA 54.510 54.510 55.522 -1.012 RESID 86 (N): CB 37.520 37.520 38.610 -1.090 RESID 86 (N): H 7.970 7.970 7.836 0.134 RESID 87 (N): N 118.580 118.580 116.194 2.386 RESID 87 (N): HA 5.240 5.240 4.699 0.541 RESID 87 (N): C 174.410 174.410 173.696 0.714 RESID 87 (N): CA 52.740 52.740 53.745 -1.005 RESID 87 (N): CB 37.350 37.350 38.504 -1.154 RESID 87 (N): H 7.990 7.990 8.231 -0.241 RESID 88 (V): N 119.000 119.000 118.758 0.242 RESID 88 (V): HA 3.930 3.930 3.976 -0.046 RESID 88 (V): C 174.950 174.950 175.974 -1.024 RESID 88 (V): CA 61.720 61.720 62.048 -0.328 RESID 88 (V): CB 31.930 31.930 32.433 -0.503 RESID 88 (V): H 6.950 6.950 6.992 -0.042 RESID 89 (K): N 128.060 128.060 127.652 0.408 RESID 89 (K): HA 4.120 4.120 4.303 -0.183 RESID 89 (K): C 177.740 177.740 176.764 0.976 RESID 89 (K): CA 57.840 57.840 57.095 0.745 RESID 89 (K): CB 32.230 32.230 33.523 -1.294 RESID 89 (K): H 9.020 9.020 9.102 -0.082 RESID 90 (S): N 108.120 108.120 111.873 -3.753 RESID 90 (S): HA 4.380 4.380 4.457 -0.077 RESID 90 (S): C 171.840 171.840 172.300 -0.460 RESID 90 (S): CA 58.100 58.100 57.927 0.173 RESID 90 (S): CB 64.410 64.410 64.553 -0.143 RESID 90 (S): H 7.360 7.360 7.926 -0.566 RESID 91 (V): N 121.340 121.340 118.777 2.563 RESID 91 (V): HA 4.200 4.200 4.356 -0.156 RESID 91 (V): C 175.370 175.370 175.499 -0.129 RESID 91 (V): CA 62.370 62.370 60.716 1.654 RESID 91 (V): CB 34.580 34.580 32.671 1.909 RESID 91 (V): H 8.440 8.440 8.197 0.243 RESID 92 (G): N 114.060 114.060 114.045 0.015 RESID 92 (G): C 172.440 172.440 173.979 -1.539 RESID 92 (G): CA 44.790 44.790 43.390 1.400 RESID 92 (G): H 8.460 8.460 8.039 0.421 RESID 93 (T): N 115.520 115.520 115.753 -0.233 RESID 93 (T): HA 4.400 4.400 4.444 -0.044 RESID 93 (T): C 180.580 180.580 174.107 6.473 RESID 93 (T): CA 61.190 61.190 61.416 -0.226 RESID 93 (T): CB 70.020 70.020 68.623 1.397 RESID 93 (T): H 8.240 8.240 8.115 0.125 RESID 94 (P): HA 4.890 4.890 4.897 -0.007 RESID 94 (P): C 176.340 176.340 175.858 0.482 RESID 94 (P): CA 62.680 62.680 62.445 0.235 RESID 94 (P): CB 32.460 32.460 33.007 -0.547 RESID 95 (M): N 121.390 121.390 120.497 0.893 RESID 95 (M): HA 4.850 4.850 4.878 -0.028 RESID 95 (M): C 175.410 175.410 174.930 0.480 RESID 95 (M): CA 53.500 53.500 54.890 -1.390 RESID 95 (M): CB 35.850 35.850 37.090 -1.240 RESID 95 (M): H 9.590 9.590 9.185 0.405 RESID 96 (K): N 124.570 124.570 123.938 0.632 RESID 96 (K): HA 4.530 4.530 5.142 -0.612 RESID 96 (K): C 177.480 177.480 175.822 1.658 RESID 96 (K): CA 56.940 56.940 56.307 0.633 RESID 96 (K): CB 32.360 32.360 32.024 0.336 RESID 96 (K): H 8.690 8.690 8.433 0.257 RESID 97 (G): N 113.590 113.590 112.000 1.590 RESID 97 (G): C 173.930 173.930 174.333 -0.403 RESID 97 (G): CA 44.900 44.900 46.012 -1.112 RESID 97 (G): H 8.830 8.830 8.328 0.502 RESID 98 (S): N 122.450 122.450 120.291 2.159 RESID 98 (S): HA 4.250 4.250 3.744 0.506 RESID 98 (S): C 176.210 176.210 174.246 1.964 RESID 98 (S): CA 60.260 60.260 58.971 1.289 RESID 98 (S): CB 62.840 62.840 59.045 3.795 RESID 98 (S): H 8.700 8.700 7.690 1.010 RESID 99 (G): C 174.900 174.900 174.090 0.810 RESID 99 (G): CA 45.980 45.980 45.271 0.709 RESID 100 (G): N 107.440 107.440 107.470 -0.030 RESID 100 (G): C 173.860 173.860 174.507 -0.647 RESID 100 (G): CA 45.530 45.530 45.208 0.322 RESID 100 (G): H 8.450 8.450 8.173 0.277 RESID 101 (L): N 120.440 120.440 121.283 -0.843 RESID 101 (L): HA 4.270 4.270 4.565 -0.295 RESID 101 (L): C 175.930 175.930 176.506 -0.576 RESID 101 (L): CA 53.900 53.900 54.437 -0.537 RESID 101 (L): CB 42.700 42.700 42.664 0.036 RESID 101 (L): H 7.210 7.210 7.958 -0.748 RESID 102 (S): N 115.610 115.610 114.309 1.301 RESID 102 (S): HA 4.860 4.860 5.128 -0.268 RESID 102 (S): C 172.650 172.650 172.754 -0.104 RESID 102 (S): CA 58.380 58.380 58.589 -0.208 RESID 102 (S): CB 63.830 63.830 64.134 -0.304 RESID 102 (S): H 7.980 7.980 8.226 -0.246 RESID 103 (W): N 124.520 124.520 126.087 -1.567 RESID 103 (W): HA 5.240 5.240 5.415 -0.175 RESID 103 (W): C 174.480 174.480 175.836 -1.356 RESID 103 (W): CA 55.600 55.600 55.680 -0.080 RESID 103 (W): CB 32.700 32.700 31.322 1.378 RESID 103 (W): H 9.080 9.080 9.302 -0.222 RESID 104 (A): N 124.210 124.210 126.187 -1.977 RESID 104 (A): HA 4.930 4.930 5.153 -0.223 RESID 104 (A): C 175.360 175.360 175.635 -0.275 RESID 104 (A): CA 50.220 50.220 49.880 0.340 RESID 104 (A): CB 23.410 23.410 21.698 1.712 RESID 104 (A): H 9.540 9.540 9.645 -0.105 RESID 105 (Q): N 121.640 121.640 122.597 -0.957 RESID 105 (Q): HA 3.520 3.520 2.797 0.723 RESID 105 (Q): C 175.060 175.060 174.139 0.921 RESID 105 (Q): CA 55.990 55.990 54.436 1.554 RESID 105 (Q): CB 28.440 28.440 27.808 0.632 RESID 105 (Q): H 8.650 8.650 7.603 1.047 RESID 106 (V): N 134.440 134.440 126.468 7.972 RESID 106 (V): HA 4.170 4.170 4.175 -0.005 RESID 106 (V): C 173.430 173.430 174.647 -1.217 RESID 106 (V): CA 61.400 61.400 61.455 -0.055 RESID 106 (V): CB 32.650 32.650 34.146 -1.496 RESID 106 (V): H 9.640 9.640 8.933 0.707 RESID 107 (N): N 124.880 124.880 125.061 -0.181 RESID 107 (N): HA 5.000 5.000 5.388 -0.388 RESID 107 (N): C 173.740 173.740 174.517 -0.777 RESID 107 (N): CA 52.670 52.670 52.989 -0.320 RESID 107 (N): CB 40.070 40.070 39.206 0.863 RESID 107 (N): H 8.370 8.370 8.842 -0.472 RESID 108 (F): N 125.800 125.800 124.773 1.027 RESID 108 (F): HA 5.640 5.640 5.070 0.570 RESID 108 (F): C 178.770 178.770 176.972 1.798 RESID 108 (F): CA 56.390 56.390 57.559 -1.169 RESID 108 (F): CB 42.970 42.970 41.305 1.665 RESID 108 (F): H 8.960 8.960 9.635 -0.675 RESID 109 (T): N 117.360 117.360 116.613 0.747 RESID 109 (T): HA 3.790 3.790 4.015 -0.225 RESID 109 (T): C 175.700 175.700 175.604 0.096 RESID 109 (T): CA 67.820 67.820 65.801 2.019 RESID 109 (T): CB 68.940 68.940 68.870 0.070 RESID 109 (T): H 9.240 9.240 8.979 0.261 RESID 110 (T): N 118.050 118.050 113.885 4.165 RESID 110 (T): HA 4.340 4.340 4.385 -0.045 RESID 110 (T): C 177.840 177.840 175.668 2.172 RESID 110 (T): CA 65.770 65.770 64.705 1.065 RESID 110 (T): CB 67.450 67.450 69.088 -1.638 RESID 110 (T): H 9.380 9.380 8.189 1.191 RESID 111 (G): N 108.830 108.830 107.173 1.657 RESID 111 (G): C 173.940 173.940 175.092 -1.152 RESID 111 (G): CA 45.890 45.890 45.192 0.698 RESID 111 (G): H 9.040 9.040 8.882 0.158 RESID 112 (G): N 108.120 108.120 110.236 -2.116 RESID 112 (G): C 174.320 174.320 173.859 0.461 RESID 112 (G): CA 45.390 45.390 45.882 -0.492 RESID 112 (G): H 7.640 7.640 7.913 -0.273 RESID 113 (N): N 121.330 121.330 123.504 -2.174 RESID 113 (N): HA 5.290 5.290 5.067 0.223 RESID 113 (N): C 175.370 175.370 174.571 0.799 RESID 113 (N): CA 53.400 53.400 52.713 0.687 RESID 113 (N): CB 39.290 39.290 39.761 -0.471 RESID 113 (N): H 8.430 8.430 8.284 0.146 RESID 114 (V): N 126.640 126.640 120.898 5.742 RESID 114 (V): HA 4.350 4.350 4.516 -0.166 RESID 114 (V): C 175.300 175.300 174.646 0.654 RESID 114 (V): CA 61.610 61.610 60.858 0.752 RESID 114 (V): CB 37.570 37.570 32.695 4.875 RESID 114 (V): H 9.310 9.310 8.867 0.443 RESID 115 (W): N 127.620 127.620 128.984 -1.364 RESID 115 (W): HA 5.280 5.280 5.670 -0.390 RESID 115 (W): C 176.020 176.020 175.764 0.256 RESID 115 (W): CA 57.270 57.270 56.948 0.322 RESID 115 (W): CB 30.370 30.370 31.239 -0.869 RESID 115 (W): H 8.960 8.960 8.886 0.074 RESID 116 (L): N 120.190 120.190 119.187 1.003 RESID 116 (L): HA 5.420 5.420 5.223 0.197 RESID 116 (L): C 176.020 176.020 175.204 0.816 RESID 116 (L): CA 53.430 53.430 54.234 -0.804 RESID 116 (L): CB 47.790 47.790 47.715 0.075 RESID 116 (L): H 8.990 8.990 8.994 -0.004 RESID 117 (N): N 122.690 122.690 122.996 -0.306 RESID 117 (N): HA 4.780 4.780 3.989 0.791 RESID 117 (N): C 172.110 172.110 174.973 -2.863 RESID 117 (N): CA 52.030 52.030 53.410 -1.380 RESID 117 (N): CB 37.670 37.670 37.172 0.498 RESID 117 (N): H 9.480 9.480 8.400 1.080 RESID 118 (T): N 118.760 118.760 119.315 -0.555 RESID 118 (T): HA 4.620 4.620 4.272 0.347 RESID 118 (T): C 171.210 171.210 176.044 -4.834 RESID 118 (T): CA 60.300 60.300 63.025 -2.725 RESID 118 (T): CB 68.990 68.990 69.015 -0.025 RESID 118 (T): H 7.690 7.690 8.258 -0.568 RESID 119 (T): N 107.870 107.870 118.697 -10.827 RESID 119 (T): HA 4.520 4.520 4.183 0.337 RESID 119 (T): C 175.300 175.300 173.208 2.092 RESID 119 (T): CA 61.620 61.620 62.528 -0.908 RESID 119 (T): CB 70.030 70.030 68.342 1.688 RESID 119 (T): H 7.170 7.170 7.900 -0.730 RESID 120 (S): N 113.350 113.350 114.126 -0.776 RESID 120 (S): HA 4.500 4.500 4.643 -0.143 RESID 120 (S): C 173.070 173.070 172.833 0.237 RESID 120 (S): CA 57.940 57.940 57.661 0.279 RESID 120 (S): CB 64.760 64.760 65.752 -0.992 RESID 120 (S): H 7.780 7.780 7.683 0.097 RESID 121 (K): N 122.310 122.310 122.235 0.075 RESID 121 (K): HA 3.810 3.810 4.105 -0.295 RESID 121 (K): C 176.940 176.940 177.152 -0.212 RESID 121 (K): CA 60.990 60.990 58.745 2.245 RESID 121 (K): CB 32.330 32.330 32.437 -0.107 RESID 121 (K): H 9.270 9.270 8.700 0.570 RESID 122 (D): N 117.930 117.930 118.324 -0.394 RESID 122 (D): HA 4.650 4.650 4.443 0.207 RESID 122 (D): C 179.240 179.240 177.792 1.448 RESID 122 (D): CA 57.300 57.300 56.139 1.161 RESID 122 (D): CB 40.440 40.440 39.710 0.730 RESID 122 (D): H 8.490 8.490 8.668 -0.178 RESID 123 (N): N 121.460 121.460 118.906 2.554 RESID 123 (N): HA 4.500 4.500 4.520 -0.020 RESID 123 (N): C 175.710 175.710 177.178 -1.468 RESID 123 (N): CA 57.810 57.810 56.098 1.712 RESID 123 (N): CB 40.880 40.880 38.657 2.223 RESID 123 (N): H 8.300 8.300 7.899 0.401 RESID 124 (L): N 122.160 122.160 119.544 2.616 RESID 124 (L): HA 3.990 3.990 4.454 -0.464 RESID 124 (L): C 178.060 178.060 179.581 -1.521 RESID 124 (L): CA 58.290 58.290 57.078 1.212 RESID 124 (L): CB 42.380 42.380 40.548 1.832 RESID 124 (L): H 8.080 8.080 7.512 0.568 RESID 125 (L): N 113.300 113.300 116.578 -3.278 RESID 125 (L): HA 4.000 4.000 4.069 -0.069 RESID 125 (L): C 178.380 178.380 179.565 -1.185 RESID 125 (L): CA 57.410 57.410 58.583 -1.173 RESID 125 (L): CB 42.150 42.150 41.908 0.242 RESID 125 (L): H 8.280 8.280 7.630 0.650 RESID 126 (Y): N 112.130 112.130 115.637 -3.507 RESID 126 (Y): HA 4.880 4.880 4.706 0.174 RESID 126 (Y): C 176.940 176.940 176.614 0.326 RESID 126 (Y): CA 57.910 57.910 58.801 -0.891 RESID 126 (Y): CB 40.420 40.420 40.831 -0.411 RESID 126 (Y): H 7.800 7.800 8.439 -0.639 RESID 127 (G): N 110.040 110.040 105.905 4.135 RESID 127 (G): C 173.230 173.230 173.748 -0.518 RESID 127 (G): CA 46.110 46.110 44.590 1.520 RESID 127 (G): H 8.230 8.230 8.217 0.013 N HA C CA CB H RESID 3 (G): -1.419 ----- 0.456 0.777 ----- -0.237 RESID 4 (S): -1.581 0.283 0.462 -0.127 0.471 -0.017 RESID 5 (H): 1.464 -0.099 -0.041 -0.845 -1.010 0.282 RESID 6 (H): 1.370 0.095 -1.329 -0.406 0.352 -0.051 RESID 7 (H): 4.813 -0.872 ----- 3.390 7.705 0.229 RESID 8 (H): 5.460 -0.360 ----- -1.470 14.522 -1.074 RESID 9 (H): ----- ----- ----- 1.494 -1.696 0.704 RESID 10 (H): 3.538 -0.950 ----- ----- -1.191 -0.144 RESID 11 (G): 2.561 ----- ----- -2.691 ----- 0.484 RESID 12 (S): -7.743 -0.072 -0.726 -0.616 -0.315 -0.841 RESID 13 (E): 1.090 -0.159 2.487 -0.787 -0.879 0.553 RESID 14 (P): ----- -0.122 -0.349 0.331 -0.270 ----- RESID 15 (T): -8.457 -0.117 0.631 0.403 1.676 -0.211 RESID 16 (T): -0.134 -0.018 -0.103 1.129 0.669 0.588 RESID 17 (P): ----- 0.055 ----- 0.040 0.187 ----- RESID 18 (T): -4.698 -0.089 0.025 0.674 0.661 0.023 RESID 19 (T): -2.792 -0.241 -0.184 -0.530 0.607 -0.281 RESID 20 (N): -3.277 0.021 1.972 0.627 -2.022 -0.031 RESID 21 (L): -1.235 0.138 -0.107 0.601 1.704 -0.734 RESID 22 (K): 1.615 -0.003 -2.596 -0.319 -0.549 1.875 RESID 23 (I): 6.086 -0.178 -0.756 -1.176 0.113 -0.488 RESID 24 (Y): 2.745 -0.037 -1.119 -0.119 0.355 0.267 RESID 25 (K): -0.986 -0.349 0.878 0.876 1.096 0.218 RESID 26 (V): -2.688 -0.088 -0.853 -1.382 0.101 0.101 RESID 27 (D): 4.779 0.044 1.189 1.607 -0.050 -0.525 RESID 28 (D): -5.290 -0.062 -0.789 -0.603 0.675 -0.253 RESID 29 (L): 4.321 0.464 0.427 1.251 0.664 0.842 RESID 30 (Q): 2.505 -0.159 -1.726 0.387 0.177 0.460 RESID 31 (K): 2.755 -0.018 -0.578 -0.932 -0.488 -0.371 RESID 32 (I): 4.530 -0.019 0.564 -1.565 -1.402 0.009 RESID 33 (N): 0.248 -0.132 -0.297 -0.073 -0.367 -0.195 RESID 34 (G): 0.111 ----- -0.104 -0.230 ----- -0.132 RESID 35 (I): 2.394 0.013 0.395 0.037 0.672 0.025 RESID 36 (W): -0.128 -0.038 0.370 0.194 -0.151 0.457 RESID 37 (Q): 0.587 -0.235 -0.810 1.278 1.685 0.201 RESID 38 (V): -5.003 0.410 0.889 0.571 1.125 0.978 RESID 39 (R): 5.689 -0.216 -0.127 -1.783 -2.120 0.055 RESID 40 (N): 5.009 0.155 -1.761 1.701 1.674 -0.360 RESID 41 (N): 6.795 -0.121 0.783 -1.361 -0.686 0.452 RESID 42 (I): 3.546 0.225 2.152 -1.544 -1.528 -0.439 RESID 43 (L): 3.568 -0.118 1.275 1.958 1.910 1.401 RESID 44 (V): -1.770 0.297 -0.655 -0.317 -0.431 -0.528 RESID 45 (P): ----- 0.496 0.353 -0.907 1.159 ----- RESID 46 (T): -2.953 0.164 -1.579 -1.679 0.934 -0.648 RESID 47 (D): -2.065 -0.330 -0.798 0.171 0.154 -0.371 RESID 48 (F): -2.599 -0.892 -0.034 4.185 0.330 -0.068 RESID 49 (T): -3.357 0.102 -2.902 -3.991 4.322 0.109 RESID 50 (W): -3.267 -0.875 0.803 1.751 0.351 -0.773 RESID 51 (V): -3.437 0.157 -0.024 -0.117 -0.529 0.303 RESID 52 (D): 1.540 0.248 0.179 0.776 0.444 -0.920 RESID 53 (N): -5.613 0.380 -1.134 -0.466 3.828 -0.552 RESID 54 (G): 0.164 ----- -0.189 1.653 ----- 0.327 RESID 55 (I): 2.744 -0.204 1.253 0.066 1.799 0.769 RESID 56 (A): -0.377 -0.292 0.126 2.513 -0.890 0.579 RESID 57 (A): -2.874 -0.124 -0.321 -1.010 0.729 0.169 RESID 58 (D): -4.109 0.066 -0.345 -0.659 0.505 0.517 RESID 59 (D): 0.955 0.473 -3.196 -0.667 0.904 -0.772 RESID 60 (V): -3.576 0.376 -0.669 -1.421 -1.432 -0.087 RESID 61 (I): 6.961 -0.159 0.639 0.011 0.959 0.363 RESID 62 (E): 1.236 0.217 1.412 0.017 -2.468 0.741 RESID 63 (V): 1.148 0.110 -0.373 0.500 3.114 -0.163 RESID 64 (T): -1.932 -0.085 0.678 0.197 0.287 0.327 RESID 65 (S): -5.570 -0.867 -1.016 -0.419 -0.347 0.102 RESID 66 (N): -2.105 0.089 0.702 -1.288 -0.507 -0.154 RESID 67 (G): 1.912 ----- -0.961 0.572 ----- -0.266 RESID 68 (T): -0.530 0.023 -0.025 -0.588 0.109 -0.149 RESID 69 (R): -1.025 0.303 1.213 0.556 -0.415 0.232 RESID 70 (T): -0.317 -0.225 1.523 0.403 -1.136 -0.566 RESID 71 (S): -9.247 -0.023 ----- 0.940 0.079 -0.071 RESID 72 (D): -3.353 -0.031 -0.699 -0.787 -0.428 0.041 RESID 73 (Q): -4.316 -0.725 -1.128 -0.002 -2.172 -0.296 RESID 74 (V): 2.190 -0.243 -0.594 0.647 -0.478 -0.450 RESID 75 (L): -3.613 -0.279 -1.326 -0.345 -0.425 -0.533 RESID 76 (Q): -2.894 -0.007 1.404 -0.676 0.821 -0.958 RESID 77 (K): 2.044 -0.381 0.942 2.571 -0.404 0.468 RESID 78 (G): 4.789 ----- 1.025 0.483 ----- 0.084 RESID 79 (G): 0.893 ----- -1.043 -1.185 ----- 0.541 RESID 80 (Y): -2.250 0.260 0.373 -0.397 -0.794 0.697 RESID 81 (F): 2.850 0.926 0.169 0.132 1.269 1.431 RESID 82 (V): -8.753 0.716 1.574 -1.732 -2.727 0.038 RESID 83 (I): -1.834 -0.085 -0.866 1.311 1.043 0.788 RESID 84 (N): -5.581 -0.106 4.142 -1.321 -0.726 -0.563 RESID 85 (P): ----- -0.144 ----- 0.355 0.812 ----- RESID 86 (N): -3.860 0.046 0.131 -1.012 -1.090 0.134 RESID 87 (N): 2.386 0.541 0.714 -1.005 -1.154 -0.241 RESID 88 (V): 0.242 -0.046 -1.024 -0.328 -0.503 -0.042 RESID 89 (K): 0.408 -0.183 0.976 0.745 -1.294 -0.082 RESID 90 (S): -3.753 -0.077 -0.460 0.173 -0.143 -0.566 RESID 91 (V): 2.563 -0.156 -0.129 1.654 1.909 0.243 RESID 92 (G): 0.015 ----- -1.539 1.400 ----- 0.421 RESID 93 (T): -0.233 -0.044 6.473 -0.226 1.397 0.125 RESID 94 (P): ----- -0.007 0.482 0.235 -0.547 ----- RESID 95 (M): 0.893 -0.028 0.480 -1.390 -1.240 0.405 RESID 96 (K): 0.632 -0.612 1.658 0.633 0.336 0.257 RESID 97 (G): 1.590 ----- -0.403 -1.112 ----- 0.502 RESID 98 (S): 2.159 0.506 1.964 1.289 3.795 1.010 RESID 99 (G): ----- ----- 0.810 0.709 ----- ----- RESID 100 (G): -0.030 ----- -0.647 0.322 ----- 0.277 RESID 101 (L): -0.843 -0.295 -0.576 -0.537 0.036 -0.748 RESID 102 (S): 1.301 -0.268 -0.104 -0.208 -0.304 -0.246 RESID 103 (W): -1.567 -0.175 -1.356 -0.080 1.378 -0.222 RESID 104 (A): -1.977 -0.223 -0.275 0.340 1.712 -0.105 RESID 105 (Q): -0.957 0.723 0.921 1.554 0.632 1.047 RESID 106 (V): 7.972 -0.005 -1.217 -0.055 -1.496 0.707 RESID 107 (N): -0.181 -0.388 -0.777 -0.320 0.863 -0.472 RESID 108 (F): 1.027 0.570 1.798 -1.169 1.665 -0.675 RESID 109 (T): 0.747 -0.225 0.096 2.019 0.070 0.261 RESID 110 (T): 4.165 -0.045 2.172 1.065 -1.638 1.191 RESID 111 (G): 1.657 ----- -1.152 0.698 ----- 0.158 RESID 112 (G): -2.116 ----- 0.461 -0.492 ----- -0.273 RESID 113 (N): -2.174 0.223 0.799 0.687 -0.471 0.146 RESID 114 (V): 5.742 -0.166 0.654 0.752 4.875 0.443 RESID 115 (W): -1.364 -0.390 0.256 0.322 -0.869 0.074 RESID 116 (L): 1.003 0.197 0.816 -0.804 0.075 -0.004 RESID 117 (N): -0.306 0.791 -2.863 -1.380 0.498 1.080 RESID 118 (T): -0.555 0.347 -4.834 -2.725 -0.025 -0.568 RESID 119 (T): -10.827 0.337 2.092 -0.908 1.688 -0.730 RESID 120 (S): -0.776 -0.143 0.237 0.279 -0.992 0.097 RESID 121 (K): 0.075 -0.295 -0.212 2.245 -0.107 0.570 RESID 122 (D): -0.394 0.207 1.448 1.161 0.730 -0.178 RESID 123 (N): 2.554 -0.020 -1.468 1.712 2.223 0.401 RESID 124 (L): 2.616 -0.464 -1.521 1.212 1.832 0.568 RESID 125 (L): -3.278 -0.069 -1.185 -1.173 0.242 0.650 RESID 126 (Y): -3.507 0.174 0.326 -0.891 -0.411 -0.639 RESID 127 (G): 4.135 ----- -0.518 1.520 ----- 0.013 DATA CS_STAT_INFO N RMS: 3.521 ppm Count: 118 Average Difference: 0.191 +/- 3.531 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 135 Average Difference: -0.003 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 118 Average Difference: -0.015 +/- 1.382 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 125 Average Difference: -0.058 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 2.049 ppm Count: 112 Average Difference: -0.406 +/- 2.017 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 119 Average Difference: -0.072 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.334 0.236 RESID 2 (R): C 175.840 175.840 175.654 0.186 RESID 2 (R): CA 56.490 56.490 56.863 -0.373 RESID 2 (R): CB 31.020 31.020 30.744 0.276 RESID 3 (G): N 110.530 110.530 112.521 -1.991 RESID 3 (G): C 174.000 174.000 173.618 0.382 RESID 3 (G): CA 45.310 45.310 44.442 0.868 RESID 3 (G): H 8.400 8.400 8.310 0.090 RESID 4 (S): N 115.580 115.580 115.902 -0.322 RESID 4 (S): HA 4.470 4.470 4.548 -0.078 RESID 4 (S): C 174.190 174.190 175.084 -0.894 RESID 4 (S): CA 58.360 58.360 59.117 -0.757 RESID 4 (S): CB 63.590 63.590 64.066 -0.476 RESID 4 (S): H 8.240 8.240 8.380 -0.140 RESID 5 (H): N 123.780 123.780 116.117 7.663 RESID 5 (H): HA 4.540 4.540 4.670 -0.130 RESID 5 (H): C 174.710 174.710 174.533 0.177 RESID 5 (H): CA 54.660 54.660 56.368 -1.708 RESID 5 (H): CB 29.550 29.550 30.884 -1.333 RESID 5 (H): H 8.450 8.450 7.930 0.520 RESID 6 (H): N 119.890 119.890 121.328 -1.438 RESID 6 (H): HA 4.570 4.570 4.900 -0.330 RESID 6 (H): C 172.650 172.650 175.106 -2.456 RESID 6 (H): CA 55.410 55.410 55.566 -0.156 RESID 6 (H): CB 30.950 30.950 29.099 1.851 RESID 6 (H): H 8.130 8.130 8.294 -0.164 RESID 7 (H): N 128.890 128.890 125.431 3.459 RESID 7 (H): HA 4.040 4.040 4.857 -0.817 RESID 7 (H): CA 59.230 59.230 55.597 3.632 RESID 7 (H): CB 38.450 38.450 30.219 8.231 RESID 7 (H): H 8.570 8.570 8.775 -0.205 RESID 8 (H): N 130.460 130.460 123.942 6.518 RESID 8 (H): HA 4.420 4.420 5.114 -0.694 RESID 8 (H): CA 54.120 54.120 56.651 -2.531 RESID 8 (H): CB 43.240 43.240 30.401 12.839 RESID 8 (H): H 7.940 7.940 8.882 -0.942 RESID 9 (H): CA 58.060 58.060 55.710 2.350 RESID 9 (H): CB 29.560 29.560 30.511 -0.951 RESID 9 (H): H 8.830 8.830 8.559 0.271 RESID 10 (H): N 123.950 123.950 120.332 3.618 RESID 10 (H): HA 3.800 3.800 4.401 -0.601 RESID 10 (H): CB 26.500 26.500 30.226 -3.725 RESID 10 (H): H 8.480 8.480 8.229 0.251 RESID 11 (G): N 109.900 109.900 106.913 2.987 RESID 11 (G): CA 43.190 43.190 44.444 -1.254 RESID 11 (G): H 8.330 8.330 7.977 0.353 RESID 12 (S): N 107.110 107.110 116.975 -9.865 RESID 12 (S): HA 4.450 4.450 4.465 -0.015 RESID 12 (S): C 173.400 173.400 175.103 -1.703 RESID 12 (S): CA 58.420 58.420 58.956 -0.537 RESID 12 (S): CB 64.010 64.010 64.231 -0.221 RESID 12 (S): H 7.370 7.370 8.575 -1.205 RESID 13 (E): N 121.580 121.580 120.562 1.018 RESID 13 (E): HA 4.390 4.390 4.552 -0.162 RESID 13 (E): C 176.310 176.310 174.659 1.651 RESID 13 (E): CA 54.240 54.240 56.898 -2.658 RESID 13 (E): CB 30.670 30.670 29.145 1.525 RESID 13 (E): H 8.170 8.170 8.257 -0.087 RESID 14 (P): HA 4.450 4.450 4.591 -0.141 RESID 14 (P): C 177.020 177.020 176.076 0.944 RESID 14 (P): CA 63.150 63.150 62.993 0.157 RESID 14 (P): CB 32.210 32.210 30.737 1.473 RESID 15 (T): N 114.110 114.110 116.169 -2.059 RESID 15 (T): HA 4.350 4.350 4.516 -0.166 RESID 15 (T): C 174.550 174.550 173.305 1.245 RESID 15 (T): CA 62.280 62.280 61.810 0.470 RESID 15 (T): CB 70.200 70.200 70.235 -0.035 RESID 15 (T): H 8.230 8.230 8.011 0.219 RESID 16 (T): N 119.460 119.460 117.873 1.587 RESID 16 (T): HA 4.590 4.590 4.793 -0.203 RESID 16 (T): C 172.650 172.650 173.480 -0.830 RESID 16 (T): CA 60.210 60.210 60.660 -0.450 RESID 16 (T): CB 69.980 69.980 68.644 1.336 RESID 16 (T): H 8.150 8.150 7.986 0.164 RESID 17 (P): HA 4.540 4.540 4.668 -0.128 RESID 17 (P): CA 63.100 63.100 62.549 0.551 RESID 17 (P): CB 32.440 32.440 32.713 -0.273 RESID 18 (T): N 112.340 112.340 112.444 -0.104 RESID 18 (T): HA 4.350 4.350 4.582 -0.232 RESID 18 (T): C 174.900 174.900 173.910 0.990 RESID 18 (T): CA 62.010 62.010 62.081 -0.071 RESID 18 (T): CB 69.670 69.670 69.053 0.617 RESID 18 (T): H 8.420 8.420 8.175 0.245 RESID 19 (T): N 115.300 115.300 115.567 -0.267 RESID 19 (T): HA 4.090 4.090 4.697 -0.607 RESID 19 (T): C 173.910 173.910 173.217 0.693 RESID 19 (T): CA 63.020 63.020 62.557 0.463 RESID 19 (T): CB 69.880 69.880 69.205 0.675 RESID 19 (T): H 7.690 7.690 7.851 -0.161 RESID 20 (N): N 120.260 120.260 121.185 -0.925 RESID 20 (N): HA 4.720 4.720 4.782 -0.062 RESID 20 (N): C 175.030 175.030 174.642 0.388 RESID 20 (N): CA 53.510 53.510 52.576 0.934 RESID 20 (N): CB 38.600 38.600 39.183 -0.583 RESID 20 (N): H 8.570 8.570 8.539 0.031 RESID 21 (L): N 122.510 122.510 124.828 -2.318 RESID 21 (L): HA 4.360 4.360 4.112 0.248 RESID 21 (L): C 176.750 176.750 177.073 -0.323 RESID 21 (L): CA 55.600 55.600 54.722 0.878 RESID 21 (L): CB 42.160 42.160 40.194 1.966 RESID 21 (L): H 7.910 7.910 8.396 -0.486 RESID 22 (K): N 123.610 123.610 121.247 2.363 RESID 22 (K): HA 3.810 3.810 3.891 -0.081 RESID 22 (K): C 173.740 173.740 176.324 -2.584 RESID 22 (K): CA 56.600 56.600 56.232 0.368 RESID 22 (K): CB 32.610 32.610 33.159 -0.549 RESID 22 (K): H 8.790 8.790 6.916 1.874 RESID 23 (I): N 124.910 124.910 118.810 6.100 RESID 23 (I): HA 3.960 3.960 4.137 -0.177 RESID 23 (I): C 175.290 175.290 176.130 -0.840 RESID 23 (I): CA 61.340 61.340 62.253 -0.913 RESID 23 (I): CB 39.240 39.240 39.136 0.104 RESID 23 (I): H 7.660 7.660 8.205 -0.545 RESID 24 (Y): N 129.350 129.350 126.880 2.470 RESID 24 (Y): HA 4.410 4.410 4.464 -0.054 RESID 24 (Y): C 173.860 173.860 174.809 -0.949 RESID 24 (Y): CA 56.880 56.880 56.609 0.271 RESID 24 (Y): CB 41.530 41.530 41.224 0.306 RESID 24 (Y): H 9.160 9.160 8.777 0.383 RESID 25 (K): N 120.450 120.450 121.946 -1.496 RESID 25 (K): HA 4.530 4.530 4.863 -0.333 RESID 25 (K): C 177.150 177.150 176.101 1.049 RESID 25 (K): CA 55.590 55.590 54.798 0.792 RESID 25 (K): CB 34.410 34.410 33.588 0.822 RESID 25 (K): H 8.750 8.750 8.504 0.246 RESID 26 (V): N 123.580 123.580 127.018 -3.438 RESID 26 (V): HA 4.070 4.070 4.162 -0.092 RESID 26 (V): C 175.100 175.100 176.174 -1.074 RESID 26 (V): CA 61.560 61.560 62.096 -0.535 RESID 26 (V): CB 30.310 30.310 29.415 0.895 RESID 26 (V): H 8.820 8.820 8.666 0.154 RESID 27 (D): N 130.620 130.620 125.577 5.043 RESID 27 (D): HA 4.620 4.620 4.554 0.066 RESID 27 (D): C 177.130 177.130 175.922 1.208 RESID 27 (D): CA 58.320 58.320 56.650 1.670 RESID 27 (D): CB 41.760 41.760 41.909 -0.149 RESID 27 (D): H 8.460 8.460 9.003 -0.543 RESID 28 (D): N 112.900 112.900 118.999 -6.099 RESID 28 (D): HA 4.690 4.690 4.764 -0.074 RESID 28 (D): C 173.040 173.040 173.745 -0.705 RESID 28 (D): CA 53.900 53.900 54.385 -0.485 RESID 28 (D): CB 43.550 43.550 42.879 0.671 RESID 28 (D): H 8.070 8.070 8.186 -0.116 RESID 29 (L): N 127.160 127.160 122.815 4.345 RESID 29 (L): HA 5.600 5.600 5.194 0.406 RESID 29 (L): C 174.780 174.780 174.013 0.767 RESID 29 (L): CA 54.520 54.520 53.614 0.906 RESID 29 (L): CB 46.290 46.290 45.524 0.766 RESID 29 (L): H 8.950 8.950 8.023 0.927 RESID 30 (Q): N 124.510 124.510 122.443 2.067 RESID 30 (Q): HA 4.520 4.520 4.735 -0.215 RESID 30 (Q): C 172.450 172.450 174.209 -1.759 RESID 30 (Q): CA 54.070 54.070 54.019 0.051 RESID 30 (Q): CB 32.960 32.960 33.003 -0.043 RESID 30 (Q): H 8.730 8.730 8.505 0.225 RESID 31 (K): N 125.880 125.880 123.100 2.780 RESID 31 (K): HA 3.810 3.810 3.859 -0.049 RESID 31 (K): C 174.780 174.780 175.360 -0.580 RESID 31 (K): CA 54.820 54.820 55.753 -0.933 RESID 31 (K): CB 30.400 30.400 30.887 -0.488 RESID 31 (K): H 8.230 8.230 8.586 -0.356 RESID 32 (I): N 129.880 129.880 125.280 4.600 RESID 32 (I): HA 3.960 3.960 3.980 -0.020 RESID 32 (I): C 176.000 176.000 175.435 0.565 RESID 32 (I): CA 58.680 58.680 60.224 -1.544 RESID 32 (I): CB 38.260 38.260 39.768 -1.508 RESID 32 (I): H 8.320 8.320 8.352 -0.032 RESID 33 (N): N 125.870 125.870 126.053 -0.183 RESID 33 (N): HA 4.250 4.250 4.390 -0.140 RESID 33 (N): C 175.150 175.150 175.315 -0.165 RESID 33 (N): CA 53.940 53.940 53.782 0.158 RESID 33 (N): CB 37.290 37.290 37.544 -0.254 RESID 33 (N): H 9.200 9.200 9.404 -0.204 RESID 34 (G): N 101.690 101.690 101.920 -0.230 RESID 34 (G): C 173.190 173.190 173.299 -0.109 RESID 34 (G): CA 45.130 45.130 45.291 -0.161 RESID 34 (G): H 8.270 8.270 8.612 -0.342 RESID 35 (I): N 119.020 119.020 116.125 2.895 RESID 35 (I): HA 4.360 4.360 4.344 0.016 RESID 35 (I): C 175.310 175.310 174.946 0.364 RESID 35 (I): CA 58.830 58.830 58.687 0.143 RESID 35 (I): CB 41.420 41.420 40.843 0.577 RESID 35 (I): H 7.400 7.400 7.285 0.115 RESID 36 (W): N 126.170 126.170 125.867 0.303 RESID 36 (W): HA 4.520 4.520 4.557 -0.037 RESID 36 (W): C 176.300 176.300 175.937 0.363 RESID 36 (W): CA 58.320 58.320 58.179 0.141 RESID 36 (W): CB 29.520 29.520 29.662 -0.142 RESID 36 (W): H 8.880 8.880 8.399 0.481 RESID 37 (Q): N 123.140 123.140 122.555 0.585 RESID 37 (Q): HA 5.280 5.280 5.590 -0.310 RESID 37 (Q): C 173.780 173.780 174.493 -0.713 RESID 37 (Q): CA 55.150 55.150 53.661 1.488 RESID 37 (Q): CB 34.730 34.730 33.189 1.541 RESID 37 (Q): H 9.370 9.370 9.225 0.145 RESID 38 (V): N 118.650 118.650 123.097 -4.447 RESID 38 (V): HA 4.830 4.830 4.347 0.483 RESID 38 (V): C 175.820 175.820 174.876 0.944 RESID 38 (V): CA 60.830 60.830 60.306 0.524 RESID 38 (V): CB 35.390 35.390 34.241 1.149 RESID 38 (V): H 10.060 10.060 9.004 1.056 RESID 39 (R): N 127.970 127.970 122.186 5.784 RESID 39 (R): HA 4.510 4.510 4.697 -0.187 RESID 39 (R): C 173.890 173.890 173.996 -0.106 RESID 39 (R): CA 53.810 53.810 55.570 -1.760 RESID 39 (R): CB 32.780 32.780 34.902 -2.122 RESID 39 (R): H 8.590 8.590 8.614 -0.024 RESID 40 (N): N 124.980 124.980 120.390 4.590 RESID 40 (N): HA 5.480 5.480 5.380 0.100 RESID 40 (N): C 173.600 173.600 175.581 -1.981 RESID 40 (N): CA 53.130 53.130 51.394 1.736 RESID 40 (N): CB 42.890 42.890 41.259 1.631 RESID 40 (N): H 8.050 8.050 8.410 -0.360 RESID 41 (N): N 125.110 125.110 117.821 7.289 RESID 41 (N): HA 4.570 4.570 4.640 -0.070 RESID 41 (N): C 176.620 176.620 176.148 0.472 RESID 41 (N): CA 54.320 54.320 55.637 -1.317 RESID 41 (N): CB 37.660 37.660 38.414 -0.754 RESID 41 (N): H 9.970 9.970 9.850 0.120 RESID 42 (I): N 122.320 122.320 118.497 3.823 RESID 42 (I): HA 4.090 4.090 3.881 0.209 RESID 42 (I): C 178.500 178.500 176.621 1.879 RESID 42 (I): CA 62.650 62.650 64.079 -1.429 RESID 42 (I): CB 36.470 36.470 38.160 -1.690 RESID 42 (I): H 7.590 7.590 7.980 -0.390 RESID 43 (L): N 119.700 119.700 115.975 3.725 RESID 43 (L): HA 4.400 4.400 4.543 -0.143 RESID 43 (L): C 177.460 177.460 176.165 1.295 RESID 43 (L): CA 56.470 56.470 54.486 1.984 RESID 43 (L): CB 43.510 43.510 41.610 1.900 RESID 43 (L): H 9.020 9.020 7.631 1.389 RESID 44 (V): N 115.440 115.440 117.297 -1.857 RESID 44 (V): HA 4.850 4.850 4.569 0.281 RESID 44 (V): C 172.540 172.540 173.207 -0.667 RESID 44 (V): CA 59.450 59.450 59.741 -0.291 RESID 44 (V): CB 31.060 31.060 31.520 -0.460 RESID 44 (V): H 7.760 7.760 8.264 -0.504 RESID 45 (P): HA 4.790 4.790 4.318 0.472 RESID 45 (P): C 176.850 176.850 176.965 -0.115 RESID 45 (P): CA 64.670 64.670 64.697 -0.027 RESID 45 (P): CB 33.310 33.310 32.181 1.129 RESID 46 (T): N 108.030 108.030 110.156 -2.126 RESID 46 (T): HA 4.510 4.510 4.382 0.128 RESID 46 (T): C 171.200 171.200 172.705 -1.505 RESID 46 (T): CA 60.220 60.220 61.733 -1.514 RESID 46 (T): CB 70.000 70.000 69.752 0.248 RESID 46 (T): H 7.180 7.180 7.824 -0.644 RESID 47 (D): N 118.480 118.480 119.741 -1.261 RESID 47 (D): HA 4.120 4.120 4.450 -0.330 RESID 47 (D): C 173.890 173.890 174.763 -0.873 RESID 47 (D): CA 55.230 55.230 55.157 0.073 RESID 47 (D): CB 39.680 39.680 39.641 0.040 RESID 47 (D): H 8.260 8.260 8.603 -0.343 RESID 48 (F): N 117.980 117.980 120.659 -2.679 RESID 48 (F): HA 3.990 3.990 4.762 -0.772 RESID 48 (F): C 176.880 176.880 176.901 -0.021 RESID 48 (F): CA 59.790 59.790 55.864 3.926 RESID 48 (F): CB 39.890 39.890 39.482 0.408 RESID 48 (F): H 8.050 8.050 8.046 0.004 RESID 49 (T): N 121.120 121.120 124.529 -3.409 RESID 49 (T): HA 4.110 4.110 3.990 0.120 RESID 49 (T): C 172.950 172.950 175.757 -2.807 RESID 49 (T): CA 59.590 59.590 63.660 -4.071 RESID 49 (T): CB 71.770 71.770 67.464 4.306 RESID 49 (T): H 8.620 8.620 8.485 0.135 RESID 50 (W): N 123.660 123.660 126.798 -3.138 RESID 50 (W): HA 3.700 3.700 4.604 -0.904 RESID 50 (W): C 179.180 179.180 178.628 0.552 RESID 50 (W): CA 60.440 60.440 58.266 2.174 RESID 50 (W): CB 28.890 28.890 28.579 0.311 RESID 50 (W): H 7.800 7.800 8.634 -0.834 RESID 51 (V): N 114.510 114.510 117.805 -3.295 RESID 51 (V): HA 3.940 3.940 3.762 0.178 RESID 51 (V): C 176.530 176.530 176.472 0.058 RESID 51 (V): CA 65.080 65.080 64.956 0.125 RESID 51 (V): CB 31.600 31.600 31.982 -0.382 RESID 51 (V): H 7.870 7.870 7.536 0.334 RESID 52 (D): N 115.610 115.610 114.145 1.465 RESID 52 (D): HA 5.010 5.010 4.796 0.214 RESID 52 (D): C 176.580 176.580 176.346 0.234 RESID 52 (D): CA 55.800 55.800 54.869 0.931 RESID 52 (D): CB 42.060 42.060 41.855 0.205 RESID 52 (D): H 7.060 7.060 7.994 -0.934 RESID 53 (N): N 113.040 113.040 118.623 -5.583 RESID 53 (N): HA 5.310 5.310 4.841 0.469 RESID 53 (N): C 173.580 173.580 174.558 -0.978 RESID 53 (N): CA 53.600 53.600 53.905 -0.305 RESID 53 (N): CB 43.410 43.410 39.575 3.835 RESID 53 (N): H 7.810 7.810 8.416 -0.606 RESID 54 (G): N 106.530 106.530 106.445 0.085 RESID 54 (G): C 172.380 172.380 172.547 -0.167 RESID 54 (G): CA 45.590 45.590 43.878 1.712 RESID 54 (G): H 7.930 7.930 7.544 0.386 RESID 55 (I): N 123.850 123.850 120.835 3.015 RESID 55 (I): HA 3.790 3.790 4.067 -0.277 RESID 55 (I): C 175.660 175.660 174.421 1.239 RESID 55 (I): CA 60.120 60.120 60.069 0.051 RESID 55 (I): CB 41.400 41.400 39.920 1.480 RESID 55 (I): H 8.220 8.220 7.515 0.705 RESID 56 (A): N 131.750 131.750 132.116 -0.366 RESID 56 (A): HA 4.300 4.300 4.612 -0.312 RESID 56 (A): C 178.060 178.060 178.024 0.036 RESID 56 (A): CA 53.450 53.450 50.960 2.490 RESID 56 (A): CB 16.860 16.860 17.685 -0.825 RESID 56 (A): H 9.150 9.150 8.535 0.615 RESID 57 (A): N 126.710 126.710 129.393 -2.683 RESID 57 (A): HA 3.630 3.630 3.771 -0.141 RESID 57 (A): C 179.270 179.270 179.577 -0.307 RESID 57 (A): CA 54.150 54.150 55.156 -1.006 RESID 57 (A): CB 18.810 18.810 18.058 0.751 RESID 57 (A): H 8.680 8.680 8.555 0.125 RESID 58 (D): N 113.610 113.610 117.889 -4.279 RESID 58 (D): HA 4.490 4.490 4.417 0.073 RESID 58 (D): C 177.150 177.150 177.497 -0.347 RESID 58 (D): CA 55.870 55.870 56.626 -0.756 RESID 58 (D): CB 41.080 41.080 40.600 0.480 RESID 58 (D): H 8.550 8.550 8.065 0.485 RESID 59 (D): N 117.640 117.640 117.025 0.615 RESID 59 (D): HA 5.100 5.100 4.589 0.511 RESID 59 (D): C 174.140 174.140 177.286 -3.146 RESID 59 (D): CA 55.140 55.140 55.940 -0.799 RESID 59 (D): CB 42.180 42.180 41.154 1.026 RESID 59 (D): H 8.020 8.020 8.727 -0.707 RESID 60 (V): N 111.100 111.100 115.528 -4.428 RESID 60 (V): HA 5.180 5.180 4.782 0.398 RESID 60 (V): C 174.650 174.650 175.177 -0.527 RESID 60 (V): CA 58.450 58.450 59.912 -1.462 RESID 60 (V): CB 32.910 32.910 34.357 -1.447 RESID 60 (V): H 7.560 7.560 7.619 -0.059 RESID 61 (I): N 121.460 121.460 117.006 4.454 RESID 61 (I): HA 4.380 4.380 4.545 -0.165 RESID 61 (I): C 175.710 175.710 175.234 0.476 RESID 61 (I): CA 60.090 60.090 59.627 0.463 RESID 61 (I): CB 41.480 41.480 39.923 1.557 RESID 61 (I): H 9.270 9.270 8.863 0.407 RESID 62 (E): N 128.490 128.490 127.116 1.374 RESID 62 (E): HA 4.640 4.640 4.427 0.213 RESID 62 (E): C 176.780 176.780 175.874 0.906 RESID 62 (E): CA 57.510 57.510 56.279 1.231 RESID 62 (E): CB 28.230 28.230 28.907 -0.677 RESID 62 (E): H 9.620 9.620 8.742 0.878 RESID 63 (V): N 119.970 119.970 116.953 3.017 RESID 63 (V): HA 5.400 5.400 5.309 0.091 RESID 63 (V): C 176.200 176.200 176.673 -0.473 RESID 63 (V): CA 58.650 58.650 59.333 -0.683 RESID 63 (V): CB 37.770 37.770 34.571 3.199 RESID 63 (V): H 8.070 8.070 8.141 -0.071 RESID 64 (T): N 110.100 110.100 110.699 -0.599 RESID 64 (T): HA 4.570 4.570 4.697 -0.127 RESID 64 (T): C 176.510 176.510 176.127 0.383 RESID 64 (T): CA 60.820 60.820 60.364 0.456 RESID 64 (T): CB 71.530 71.530 71.174 0.356 RESID 64 (T): H 8.710 8.710 8.332 0.378 RESID 65 (S): N 113.360 113.360 118.415 -5.055 RESID 65 (S): HA 2.740 2.740 3.558 -0.818 RESID 65 (S): C 174.300 174.300 175.286 -0.986 RESID 65 (S): CA 60.740 60.740 61.171 -0.431 RESID 65 (S): CB 62.190 62.190 62.424 -0.234 RESID 65 (S): H 8.870 8.870 8.822 0.048 RESID 66 (N): N 115.500 115.500 118.451 -2.951 RESID 66 (N): HA 4.720 4.720 4.659 0.061 RESID 66 (N): C 176.610 176.610 176.096 0.514 RESID 66 (N): CA 51.840 51.840 53.264 -1.424 RESID 66 (N): CB 38.830 38.830 38.875 -0.045 RESID 66 (N): H 7.370 7.370 7.470 -0.100 RESID 67 (G): N 108.580 108.580 107.111 1.469 RESID 67 (G): C 173.180 173.180 174.136 -0.956 RESID 67 (G): CA 45.540 45.540 44.876 0.664 RESID 67 (G): H 8.210 8.210 8.409 -0.199 RESID 68 (T): N 117.050 117.050 117.613 -0.563 RESID 68 (T): HA 4.150 4.150 4.033 0.117 RESID 68 (T): C 174.050 174.050 174.141 -0.091 RESID 68 (T): CA 62.760 62.760 63.237 -0.477 RESID 68 (T): CB 69.380 69.380 69.274 0.106 RESID 68 (T): H 7.410 7.410 7.594 -0.184 RESID 69 (R): N 126.830 126.830 128.152 -1.322 RESID 69 (R): HA 4.560 4.560 4.234 0.326 RESID 69 (R): C 177.270 177.270 176.236 1.034 RESID 69 (R): CA 57.350 57.350 57.118 0.232 RESID 69 (R): CB 30.630 30.630 30.959 -0.329 RESID 69 (R): H 8.840 8.840 8.630 0.210 RESID 70 (T): N 116.650 116.650 112.745 3.905 RESID 70 (T): HA 4.430 4.430 4.137 0.293 RESID 70 (T): C 175.990 175.990 174.247 1.743 RESID 70 (T): CA 61.010 61.010 63.345 -2.335 RESID 70 (T): CB 68.980 68.980 67.071 1.909 RESID 70 (T): H 7.630 7.630 8.365 -0.735 RESID 71 (S): N 109.900 109.900 119.713 -9.813 RESID 71 (S): HA 4.320 4.320 4.353 -0.033 RESID 71 (S): CA 60.500 60.500 59.976 0.524 RESID 71 (S): CB 63.200 63.200 64.043 -0.843 RESID 71 (S): H 8.330 8.330 8.399 -0.069 RESID 72 (D): N 118.010 118.010 119.354 -1.344 RESID 72 (D): HA 4.470 4.470 4.820 -0.350 RESID 72 (D): C 175.750 175.750 175.898 -0.148 RESID 72 (D): CA 55.190 55.190 55.047 0.143 RESID 72 (D): CB 40.340 40.340 42.071 -1.731 RESID 72 (D): H 8.440 8.440 8.153 0.287 RESID 73 (Q): N 113.130 113.130 113.300 -0.170 RESID 73 (Q): HA 3.670 3.670 4.000 -0.330 RESID 73 (Q): C 174.180 174.180 174.135 0.045 RESID 73 (Q): CA 55.510 55.510 57.774 -2.264 RESID 73 (Q): CB 27.660 27.660 28.218 -0.558 RESID 73 (Q): H 7.670 7.670 8.109 -0.439 RESID 74 (V): N 121.780 121.780 119.407 2.373 RESID 74 (V): HA 4.020 4.020 4.173 -0.153 RESID 74 (V): C 174.740 174.740 174.639 0.101 RESID 74 (V): CA 61.210 61.210 60.822 0.388 RESID 74 (V): CB 32.290 32.290 32.223 0.067 RESID 74 (V): H 7.790 7.790 7.607 0.183 RESID 75 (L): N 125.800 125.800 129.582 -3.782 RESID 75 (L): HA 4.090 4.090 4.261 -0.171 RESID 75 (L): C 174.590 174.590 175.660 -1.070 RESID 75 (L): CA 55.410 55.410 55.514 -0.104 RESID 75 (L): CB 42.330 42.330 42.904 -0.573 RESID 75 (L): H 8.020 8.020 8.490 -0.470 RESID 76 (Q): N 117.490 117.490 121.650 -4.160 RESID 76 (Q): HA 4.380 4.380 4.285 0.095 RESID 76 (Q): C 175.050 175.050 173.997 1.053 RESID 76 (Q): CA 53.600 53.600 54.529 -0.929 RESID 76 (Q): CB 33.120 33.120 32.008 1.112 RESID 76 (Q): H 8.090 8.090 8.224 -0.134 RESID 77 (K): N 123.330 123.330 121.049 2.281 RESID 77 (K): HA 3.770 3.770 4.152 -0.382 RESID 77 (K): C 177.540 177.540 176.627 0.913 RESID 77 (K): CA 58.840 58.840 56.336 2.504 RESID 77 (K): CB 32.130 32.130 32.555 -0.425 RESID 77 (K): H 8.870 8.870 8.436 0.434 RESID 78 (G): N 116.160 116.160 110.495 5.665 RESID 78 (G): C 174.250 174.250 173.390 0.860 RESID 78 (G): CA 45.260 45.260 44.765 0.495 RESID 78 (G): H 9.060 9.060 8.723 0.337 RESID 79 (G): N 108.190 108.190 107.883 0.307 RESID 79 (G): C 171.140 171.140 171.824 -0.684 RESID 79 (G): CA 43.680 43.680 44.965 -1.285 RESID 79 (G): H 8.110 8.110 7.645 0.465 RESID 80 (Y): N 116.010 116.010 117.367 -1.357 RESID 80 (Y): HA 5.600 5.600 5.436 0.164 RESID 80 (Y): C 174.890 174.890 174.502 0.388 RESID 80 (Y): CA 56.970 56.970 56.683 0.287 RESID 80 (Y): CB 42.280 42.280 42.945 -0.665 RESID 80 (Y): H 8.470 8.470 8.177 0.293 RESID 81 (F): N 115.770 115.770 113.133 2.637 RESID 81 (F): HA 5.880 5.880 5.029 0.851 RESID 81 (F): C 173.010 173.010 172.817 0.193 RESID 81 (F): CA 56.340 56.340 55.979 0.361 RESID 81 (F): CB 42.130 42.130 40.857 1.273 RESID 81 (F): H 9.680 9.680 8.224 1.456 RESID 82 (V): N 110.500 110.500 119.220 -8.720 RESID 82 (V): HA 5.060 5.060 4.268 0.792 RESID 82 (V): C 176.210 176.210 174.409 1.801 RESID 82 (V): CA 58.540 58.540 60.695 -2.155 RESID 82 (V): CB 33.400 33.400 36.267 -2.867 RESID 82 (V): H 9.010 9.010 8.914 0.096 RESID 83 (I): N 125.530 125.530 127.460 -1.930 RESID 83 (I): HA 4.030 4.030 4.103 -0.073 RESID 83 (I): C 174.020 174.020 175.106 -1.086 RESID 83 (I): CA 61.270 61.270 59.533 1.737 RESID 83 (I): CB 38.220 38.220 37.059 1.161 RESID 83 (I): H 9.480 9.480 8.651 0.829 RESID 84 (N): N 121.670 121.670 127.269 -5.599 RESID 84 (N): HA 4.580 4.580 4.631 -0.051 RESID 84 (N): C 178.640 178.640 174.604 4.036 RESID 84 (N): CA 50.570 50.570 52.498 -1.928 RESID 84 (N): CB 39.030 39.030 39.705 -0.675 RESID 84 (N): H 7.860 7.860 8.354 -0.493 RESID 85 (P): HA 4.140 4.140 4.213 -0.073 RESID 85 (P): CA 64.960 64.960 65.086 -0.126 RESID 85 (P): CB 32.810 32.810 31.982 0.828 RESID 86 (N): N 112.680 112.680 116.786 -4.106 RESID 86 (N): HA 4.490 4.490 4.475 0.015 RESID 86 (N): C 175.950 175.950 176.479 -0.529 RESID 86 (N): CA 54.510 54.510 55.506 -0.996 RESID 86 (N): CB 37.520 37.520 38.430 -0.910 RESID 86 (N): H 7.970 7.970 8.094 -0.124 RESID 87 (N): N 118.580 118.580 116.379 2.201 RESID 87 (N): HA 5.240 5.240 4.698 0.542 RESID 87 (N): C 174.410 174.410 173.767 0.643 RESID 87 (N): CA 52.740 52.740 53.678 -0.938 RESID 87 (N): CB 37.350 37.350 38.674 -1.324 RESID 87 (N): H 7.990 7.990 8.244 -0.254 RESID 88 (V): N 119.000 119.000 118.536 0.464 RESID 88 (V): HA 3.930 3.930 3.999 -0.069 RESID 88 (V): C 174.950 174.950 175.814 -0.864 RESID 88 (V): CA 61.720 61.720 62.717 -0.997 RESID 88 (V): CB 31.930 31.930 32.849 -0.919 RESID 88 (V): H 6.950 6.950 6.990 -0.040 RESID 89 (K): N 128.060 128.060 126.793 1.267 RESID 89 (K): HA 4.120 4.120 4.265 -0.145 RESID 89 (K): C 177.740 177.740 176.746 0.994 RESID 89 (K): CA 57.840 57.840 57.505 0.335 RESID 89 (K): CB 32.230 32.230 33.447 -1.217 RESID 89 (K): H 9.020 9.020 9.050 -0.029 RESID 90 (S): N 108.120 108.120 111.095 -2.975 RESID 90 (S): HA 4.380 4.380 4.385 -0.005 RESID 90 (S): C 171.840 171.840 172.362 -0.522 RESID 90 (S): CA 58.100 58.100 57.956 0.144 RESID 90 (S): CB 64.410 64.410 64.284 0.126 RESID 90 (S): H 7.360 7.360 7.902 -0.542 RESID 91 (V): N 121.340 121.340 120.337 1.003 RESID 91 (V): HA 4.200 4.200 4.145 0.055 RESID 91 (V): C 175.370 175.370 176.000 -0.630 RESID 91 (V): CA 62.370 62.370 62.131 0.239 RESID 91 (V): CB 34.580 34.580 32.664 1.916 RESID 91 (V): H 8.440 8.440 8.329 0.111 RESID 92 (G): N 114.060 114.060 109.674 4.386 RESID 92 (G): C 172.440 172.440 173.399 -0.959 RESID 92 (G): CA 44.790 44.790 43.133 1.657 RESID 92 (G): H 8.460 8.460 8.073 0.387 RESID 93 (T): N 115.520 115.520 117.461 -1.941 RESID 93 (T): HA 4.400 4.400 4.462 -0.062 RESID 93 (T): C 180.580 180.580 174.078 6.502 RESID 93 (T): CA 61.190 61.190 61.064 0.126 RESID 93 (T): CB 70.020 70.020 69.481 0.539 RESID 93 (T): H 8.240 8.240 8.197 0.043 RESID 94 (P): HA 4.890 4.890 4.857 0.033 RESID 94 (P): C 176.340 176.340 175.972 0.368 RESID 94 (P): CA 62.680 62.680 62.670 0.009 RESID 94 (P): CB 32.460 32.460 33.024 -0.564 RESID 95 (M): N 121.390 121.390 119.801 1.589 RESID 95 (M): HA 4.850 4.850 4.862 -0.012 RESID 95 (M): C 175.410 175.410 174.943 0.467 RESID 95 (M): CA 53.500 53.500 55.337 -1.837 RESID 95 (M): CB 35.850 35.850 37.189 -1.339 RESID 95 (M): H 9.590 9.590 9.148 0.442 RESID 96 (K): N 124.570 124.570 123.449 1.121 RESID 96 (K): HA 4.530 4.530 5.131 -0.601 RESID 96 (K): C 177.480 177.480 176.664 0.816 RESID 96 (K): CA 56.940 56.940 56.869 0.071 RESID 96 (K): CB 32.360 32.360 32.847 -0.487 RESID 96 (K): H 8.690 8.690 8.543 0.147 RESID 97 (G): N 113.590 113.590 111.904 1.686 RESID 97 (G): C 173.930 173.930 174.130 -0.200 RESID 97 (G): CA 44.900 44.900 46.238 -1.338 RESID 97 (G): H 8.830 8.830 8.357 0.473 RESID 98 (S): N 122.450 122.450 119.873 2.577 RESID 98 (S): HA 4.250 4.250 3.653 0.597 RESID 98 (S): C 176.210 176.210 174.098 2.112 RESID 98 (S): CA 60.260 60.260 59.001 1.259 RESID 98 (S): CB 62.840 62.840 59.943 2.897 RESID 98 (S): H 8.700 8.700 7.753 0.947 RESID 99 (G): C 174.900 174.900 174.265 0.635 RESID 99 (G): CA 45.980 45.980 45.172 0.807 RESID 100 (G): N 107.440 107.440 107.467 -0.027 RESID 100 (G): C 173.860 173.860 174.480 -0.620 RESID 100 (G): CA 45.530 45.530 45.200 0.330 RESID 100 (G): H 8.450 8.450 8.161 0.289 RESID 101 (L): N 120.440 120.440 121.251 -0.811 RESID 101 (L): HA 4.270 4.270 4.621 -0.351 RESID 101 (L): C 175.930 175.930 176.648 -0.718 RESID 101 (L): CA 53.900 53.900 54.546 -0.646 RESID 101 (L): CB 42.700 42.700 42.564 0.136 RESID 101 (L): H 7.210 7.210 7.890 -0.680 RESID 102 (S): N 115.610 115.610 114.137 1.473 RESID 102 (S): HA 4.860 4.860 5.015 -0.155 RESID 102 (S): C 172.650 172.650 172.805 -0.155 RESID 102 (S): CA 58.380 58.380 58.459 -0.079 RESID 102 (S): CB 63.830 63.830 64.103 -0.273 RESID 102 (S): H 7.980 7.980 8.182 -0.202 RESID 103 (W): N 124.520 124.520 125.844 -1.324 RESID 103 (W): HA 5.240 5.240 5.390 -0.150 RESID 103 (W): C 174.480 174.480 175.823 -1.343 RESID 103 (W): CA 55.600 55.600 55.636 -0.036 RESID 103 (W): CB 32.700 32.700 31.136 1.564 RESID 103 (W): H 9.080 9.080 9.376 -0.296 RESID 104 (A): N 124.210 124.210 126.042 -1.832 RESID 104 (A): HA 4.930 4.930 5.164 -0.234 RESID 104 (A): C 175.360 175.360 175.545 -0.185 RESID 104 (A): CA 50.220 50.220 49.784 0.436 RESID 104 (A): CB 23.410 23.410 21.892 1.518 RESID 104 (A): H 9.540 9.540 9.634 -0.094 RESID 105 (Q): N 121.640 121.640 121.604 0.036 RESID 105 (Q): HA 3.520 3.520 2.852 0.668 RESID 105 (Q): C 175.060 175.060 174.117 0.943 RESID 105 (Q): CA 55.990 55.990 54.264 1.726 RESID 105 (Q): CB 28.440 28.440 28.027 0.412 RESID 105 (Q): H 8.650 8.650 7.517 1.133 RESID 106 (V): N 134.440 134.440 126.292 8.148 RESID 106 (V): HA 4.170 4.170 4.229 -0.059 RESID 106 (V): C 173.430 173.430 174.958 -1.528 RESID 106 (V): CA 61.400 61.400 61.466 -0.066 RESID 106 (V): CB 32.650 32.650 33.593 -0.943 RESID 106 (V): H 9.640 9.640 8.951 0.689 RESID 107 (N): N 124.880 124.880 125.725 -0.845 RESID 107 (N): HA 5.000 5.000 5.497 -0.497 RESID 107 (N): C 173.740 173.740 174.759 -1.019 RESID 107 (N): CA 52.670 52.670 52.973 -0.303 RESID 107 (N): CB 40.070 40.070 39.355 0.715 RESID 107 (N): H 8.370 8.370 9.039 -0.669 RESID 108 (F): N 125.800 125.800 124.323 1.477 RESID 108 (F): HA 5.640 5.640 5.053 0.587 RESID 108 (F): C 178.770 178.770 177.014 1.756 RESID 108 (F): CA 56.390 56.390 56.375 0.015 RESID 108 (F): CB 42.970 42.970 40.871 2.099 RESID 108 (F): H 8.960 8.960 9.690 -0.730 RESID 109 (T): N 117.360 117.360 116.668 0.692 RESID 109 (T): HA 3.790 3.790 3.988 -0.198 RESID 109 (T): C 175.700 175.700 175.437 0.263 RESID 109 (T): CA 67.820 67.820 66.629 1.191 RESID 109 (T): CB 68.940 68.940 68.899 0.041 RESID 109 (T): H 9.240 9.240 8.951 0.289 RESID 110 (T): N 118.050 118.050 113.223 4.827 RESID 110 (T): HA 4.340 4.340 4.384 -0.044 RESID 110 (T): C 177.840 177.840 175.696 2.144 RESID 110 (T): CA 65.770 65.770 64.253 1.517 RESID 110 (T): CB 67.450 67.450 69.393 -1.943 RESID 110 (T): H 9.380 9.380 8.163 1.217 RESID 111 (G): N 108.830 108.830 107.885 0.945 RESID 111 (G): C 173.940 173.940 175.031 -1.091 RESID 111 (G): CA 45.890 45.890 45.088 0.802 RESID 111 (G): H 9.040 9.040 8.007 1.033 RESID 112 (G): N 108.120 108.120 110.222 -2.102 RESID 112 (G): C 174.320 174.320 173.913 0.407 RESID 112 (G): CA 45.390 45.390 45.898 -0.508 RESID 112 (G): H 7.640 7.640 7.897 -0.257 RESID 113 (N): N 121.330 121.330 123.372 -2.042 RESID 113 (N): HA 5.290 5.290 4.999 0.291 RESID 113 (N): C 175.370 175.370 174.800 0.570 RESID 113 (N): CA 53.400 53.400 52.923 0.477 RESID 113 (N): CB 39.290 39.290 39.641 -0.351 RESID 113 (N): H 8.430 8.430 8.226 0.204 RESID 114 (V): N 126.640 126.640 121.034 5.606 RESID 114 (V): HA 4.350 4.350 4.410 -0.060 RESID 114 (V): C 175.300 175.300 174.544 0.756 RESID 114 (V): CA 61.610 61.610 61.425 0.185 RESID 114 (V): CB 37.570 37.570 33.419 4.151 RESID 114 (V): H 9.310 9.310 8.812 0.498 RESID 115 (W): N 127.620 127.620 129.092 -1.472 RESID 115 (W): HA 5.280 5.280 5.691 -0.411 RESID 115 (W): C 176.020 176.020 175.613 0.407 RESID 115 (W): CA 57.270 57.270 57.242 0.028 RESID 115 (W): CB 30.370 30.370 31.237 -0.867 RESID 115 (W): H 8.960 8.960 8.914 0.046 RESID 116 (L): N 120.190 120.190 119.531 0.659 RESID 116 (L): HA 5.420 5.420 5.284 0.136 RESID 116 (L): C 176.020 176.020 175.118 0.902 RESID 116 (L): CA 53.430 53.430 54.209 -0.779 RESID 116 (L): CB 47.790 47.790 47.783 0.007 RESID 116 (L): H 8.990 8.990 9.005 -0.015 RESID 117 (N): N 122.690 122.690 122.875 -0.185 RESID 117 (N): HA 4.780 4.780 4.030 0.750 RESID 117 (N): C 172.110 172.110 175.004 -2.894 RESID 117 (N): CA 52.030 52.030 53.377 -1.347 RESID 117 (N): CB 37.670 37.670 37.071 0.599 RESID 117 (N): H 9.480 9.480 8.496 0.984 RESID 118 (T): N 118.760 118.760 119.144 -0.384 RESID 118 (T): HA 4.620 4.620 4.269 0.351 RESID 118 (T): C 171.210 171.210 176.013 -4.803 RESID 118 (T): CA 60.300 60.300 63.218 -2.918 RESID 118 (T): CB 68.990 68.990 68.675 0.314 RESID 118 (T): H 7.690 7.690 8.274 -0.584 RESID 119 (T): N 107.870 107.870 118.379 -10.509 RESID 119 (T): HA 4.520 4.520 4.193 0.327 RESID 119 (T): C 175.300 175.300 173.106 2.194 RESID 119 (T): CA 61.620 61.620 62.747 -1.127 RESID 119 (T): CB 70.030 70.030 68.450 1.581 RESID 119 (T): H 7.170 7.170 7.804 -0.634 RESID 120 (S): N 113.350 113.350 113.473 -0.123 RESID 120 (S): HA 4.500 4.500 4.548 -0.048 RESID 120 (S): C 173.070 173.070 172.714 0.356 RESID 120 (S): CA 57.940 57.940 57.605 0.335 RESID 120 (S): CB 64.760 64.760 65.662 -0.902 RESID 120 (S): H 7.780 7.780 7.399 0.381 RESID 121 (K): N 122.310 122.310 123.141 -0.831 RESID 121 (K): HA 3.810 3.810 4.070 -0.260 RESID 121 (K): C 176.940 176.940 177.137 -0.197 RESID 121 (K): CA 60.990 60.990 58.970 2.020 RESID 121 (K): CB 32.330 32.330 32.617 -0.286 RESID 121 (K): H 9.270 9.270 8.721 0.549 RESID 122 (D): N 117.930 117.930 117.573 0.357 RESID 122 (D): HA 4.650 4.650 4.483 0.167 RESID 122 (D): C 179.240 179.240 177.825 1.415 RESID 122 (D): CA 57.300 57.300 56.209 1.091 RESID 122 (D): CB 40.440 40.440 39.648 0.792 RESID 122 (D): H 8.490 8.490 8.711 -0.221 RESID 123 (N): N 121.460 121.460 118.658 2.802 RESID 123 (N): HA 4.500 4.500 4.377 0.123 RESID 123 (N): C 175.710 175.710 176.842 -1.132 RESID 123 (N): CA 57.810 57.810 56.205 1.605 RESID 123 (N): CB 40.880 40.880 38.564 2.316 RESID 123 (N): H 8.300 8.300 7.695 0.605 RESID 124 (L): N 122.160 122.160 119.672 2.488 RESID 124 (L): HA 3.990 3.990 4.592 -0.602 RESID 124 (L): C 178.060 178.060 179.640 -1.580 RESID 124 (L): CA 58.290 58.290 57.137 1.153 RESID 124 (L): CB 42.380 42.380 40.614 1.766 RESID 124 (L): H 8.080 8.080 7.540 0.540 RESID 125 (L): N 113.300 113.300 116.532 -3.232 RESID 125 (L): HA 4.000 4.000 4.051 -0.051 RESID 125 (L): C 178.380 178.380 179.563 -1.183 RESID 125 (L): CA 57.410 57.410 58.591 -1.181 RESID 125 (L): CB 42.150 42.150 41.956 0.194 RESID 125 (L): H 8.280 8.280 7.628 0.652 RESID 126 (Y): N 112.130 112.130 115.812 -3.682 RESID 126 (Y): HA 4.880 4.880 4.717 0.163 RESID 126 (Y): C 176.940 176.940 176.645 0.295 RESID 126 (Y): CA 57.910 57.910 59.001 -1.091 RESID 126 (Y): CB 40.420 40.420 40.895 -0.475 RESID 126 (Y): H 7.800 7.800 8.465 -0.665 RESID 127 (G): N 110.040 110.040 106.922 3.118 RESID 127 (G): C 173.230 173.230 173.921 -0.691 RESID 127 (G): CA 46.110 46.110 44.482 1.628 RESID 127 (G): H 8.230 8.230 8.287 -0.057 N HA C CA CB H RESID 3 (G): -1.991 ----- 0.382 0.868 ----- 0.090 RESID 4 (S): -0.322 -0.078 -0.894 -0.757 -0.476 -0.140 RESID 5 (H): 7.663 -0.130 0.177 -1.708 -1.333 0.520 RESID 6 (H): -1.438 -0.330 -2.456 -0.156 1.851 -0.164 RESID 7 (H): 3.459 -0.817 ----- 3.632 8.231 -0.205 RESID 8 (H): 6.518 -0.694 ----- -2.531 12.839 -0.942 RESID 9 (H): ----- ----- ----- 2.350 -0.951 0.271 RESID 10 (H): 3.618 -0.601 ----- ----- -3.725 0.251 RESID 11 (G): 2.987 ----- ----- -1.254 ----- 0.353 RESID 12 (S): -9.865 -0.015 -1.703 -0.537 -0.221 -1.205 RESID 13 (E): 1.018 -0.162 1.651 -2.658 1.525 -0.087 RESID 14 (P): ----- -0.141 0.944 0.157 1.473 ----- RESID 15 (T): -2.059 -0.166 1.245 0.470 -0.035 0.219 RESID 16 (T): 1.587 -0.203 -0.830 -0.450 1.336 0.164 RESID 17 (P): ----- -0.128 ----- 0.551 -0.273 ----- RESID 18 (T): -0.104 -0.232 0.990 -0.071 0.617 0.245 RESID 19 (T): -0.267 -0.607 0.693 0.463 0.675 -0.161 RESID 20 (N): -0.925 -0.062 0.388 0.934 -0.583 0.031 RESID 21 (L): -2.318 0.248 -0.323 0.878 1.966 -0.486 RESID 22 (K): 2.363 -0.081 -2.584 0.368 -0.549 1.874 RESID 23 (I): 6.100 -0.177 -0.840 -0.913 0.104 -0.545 RESID 24 (Y): 2.470 -0.054 -0.949 0.271 0.306 0.383 RESID 25 (K): -1.496 -0.333 1.049 0.792 0.822 0.246 RESID 26 (V): -3.438 -0.092 -1.074 -0.535 0.895 0.154 RESID 27 (D): 5.043 0.066 1.208 1.670 -0.149 -0.543 RESID 28 (D): -6.099 -0.074 -0.705 -0.485 0.671 -0.116 RESID 29 (L): 4.345 0.406 0.767 0.906 0.766 0.927 RESID 30 (Q): 2.067 -0.215 -1.759 0.051 -0.043 0.225 RESID 31 (K): 2.780 -0.049 -0.580 -0.933 -0.488 -0.356 RESID 32 (I): 4.600 -0.020 0.565 -1.544 -1.508 -0.032 RESID 33 (N): -0.183 -0.140 -0.165 0.158 -0.254 -0.204 RESID 34 (G): -0.230 ----- -0.109 -0.161 ----- -0.342 RESID 35 (I): 2.895 0.016 0.364 0.143 0.577 0.115 RESID 36 (W): 0.303 -0.037 0.363 0.141 -0.142 0.481 RESID 37 (Q): 0.585 -0.310 -0.713 1.488 1.541 0.145 RESID 38 (V): -4.447 0.483 0.944 0.524 1.149 1.056 RESID 39 (R): 5.784 -0.187 -0.106 -1.760 -2.122 -0.024 RESID 40 (N): 4.590 0.100 -1.981 1.736 1.631 -0.360 RESID 41 (N): 7.289 -0.070 0.472 -1.317 -0.754 0.120 RESID 42 (I): 3.823 0.209 1.879 -1.429 -1.690 -0.390 RESID 43 (L): 3.725 -0.143 1.295 1.984 1.900 1.389 RESID 44 (V): -1.857 0.281 -0.667 -0.291 -0.460 -0.504 RESID 45 (P): ----- 0.472 -0.115 -0.027 1.129 ----- RESID 46 (T): -2.126 0.128 -1.505 -1.514 0.248 -0.644 RESID 47 (D): -1.261 -0.330 -0.873 0.073 0.040 -0.343 RESID 48 (F): -2.679 -0.772 -0.021 3.926 0.408 0.004 RESID 49 (T): -3.409 0.120 -2.807 -4.071 4.306 0.135 RESID 50 (W): -3.138 -0.904 0.552 2.174 0.311 -0.834 RESID 51 (V): -3.295 0.178 0.058 0.125 -0.382 0.334 RESID 52 (D): 1.465 0.214 0.234 0.931 0.205 -0.934 RESID 53 (N): -5.583 0.469 -0.978 -0.305 3.835 -0.606 RESID 54 (G): 0.085 ----- -0.167 1.712 ----- 0.386 RESID 55 (I): 3.015 -0.277 1.239 0.051 1.480 0.705 RESID 56 (A): -0.366 -0.312 0.036 2.490 -0.825 0.615 RESID 57 (A): -2.683 -0.141 -0.307 -1.006 0.751 0.125 RESID 58 (D): -4.279 0.073 -0.347 -0.756 0.480 0.485 RESID 59 (D): 0.615 0.511 -3.146 -0.799 1.026 -0.707 RESID 60 (V): -4.428 0.398 -0.527 -1.462 -1.447 -0.059 RESID 61 (I): 4.454 -0.165 0.476 0.463 1.557 0.407 RESID 62 (E): 1.374 0.213 0.906 1.231 -0.677 0.878 RESID 63 (V): 3.017 0.091 -0.473 -0.683 3.199 -0.071 RESID 64 (T): -0.599 -0.127 0.383 0.456 0.356 0.378 RESID 65 (S): -5.055 -0.818 -0.986 -0.431 -0.234 0.048 RESID 66 (N): -2.951 0.061 0.514 -1.424 -0.045 -0.100 RESID 67 (G): 1.469 ----- -0.956 0.664 ----- -0.199 RESID 68 (T): -0.563 0.117 -0.091 -0.477 0.106 -0.184 RESID 69 (R): -1.322 0.326 1.034 0.232 -0.329 0.210 RESID 70 (T): 3.905 0.293 1.743 -2.335 1.909 -0.735 RESID 71 (S): -9.813 -0.033 ----- 0.524 -0.843 -0.069 RESID 72 (D): -1.344 -0.350 -0.148 0.143 -1.731 0.287 RESID 73 (Q): -0.170 -0.330 0.045 -2.264 -0.558 -0.439 RESID 74 (V): 2.373 -0.153 0.101 0.388 0.067 0.183 RESID 75 (L): -3.782 -0.171 -1.070 -0.104 -0.573 -0.470 RESID 76 (Q): -4.160 0.095 1.053 -0.929 1.112 -0.134 RESID 77 (K): 2.281 -0.382 0.913 2.504 -0.425 0.434 RESID 78 (G): 5.665 ----- 0.860 0.495 ----- 0.337 RESID 79 (G): 0.307 ----- -0.684 -1.285 ----- 0.465 RESID 80 (Y): -1.357 0.164 0.388 0.287 -0.665 0.293 RESID 81 (F): 2.637 0.851 0.193 0.361 1.273 1.456 RESID 82 (V): -8.720 0.792 1.801 -2.155 -2.867 0.096 RESID 83 (I): -1.930 -0.073 -1.086 1.737 1.161 0.829 RESID 84 (N): -5.599 -0.051 4.036 -1.928 -0.675 -0.493 RESID 85 (P): ----- -0.073 ----- -0.126 0.828 ----- RESID 86 (N): -4.106 0.015 -0.529 -0.996 -0.910 -0.124 RESID 87 (N): 2.201 0.542 0.643 -0.938 -1.324 -0.254 RESID 88 (V): 0.464 -0.069 -0.864 -0.997 -0.919 -0.040 RESID 89 (K): 1.267 -0.145 0.994 0.335 -1.217 -0.029 RESID 90 (S): -2.975 -0.005 -0.522 0.144 0.126 -0.542 RESID 91 (V): 1.003 0.055 -0.630 0.239 1.916 0.111 RESID 92 (G): 4.386 ----- -0.959 1.657 ----- 0.387 RESID 93 (T): -1.941 -0.062 6.502 0.126 0.539 0.043 RESID 94 (P): ----- 0.033 0.368 0.009 -0.564 ----- RESID 95 (M): 1.589 -0.012 0.467 -1.837 -1.339 0.442 RESID 96 (K): 1.121 -0.601 0.816 0.071 -0.487 0.147 RESID 97 (G): 1.686 ----- -0.200 -1.338 ----- 0.473 RESID 98 (S): 2.577 0.597 2.112 1.259 2.897 0.947 RESID 99 (G): ----- ----- 0.635 0.807 ----- ----- RESID 100 (G): -0.027 ----- -0.620 0.330 ----- 0.289 RESID 101 (L): -0.811 -0.351 -0.718 -0.646 0.136 -0.680 RESID 102 (S): 1.473 -0.155 -0.155 -0.079 -0.273 -0.202 RESID 103 (W): -1.324 -0.150 -1.343 -0.036 1.564 -0.296 RESID 104 (A): -1.832 -0.234 -0.185 0.436 1.518 -0.094 RESID 105 (Q): 0.036 0.668 0.943 1.726 0.412 1.133 RESID 106 (V): 8.148 -0.059 -1.528 -0.066 -0.943 0.689 RESID 107 (N): -0.845 -0.497 -1.019 -0.303 0.715 -0.669 RESID 108 (F): 1.477 0.587 1.756 0.015 2.099 -0.730 RESID 109 (T): 0.692 -0.198 0.263 1.191 0.041 0.289 RESID 110 (T): 4.827 -0.044 2.144 1.517 -1.943 1.217 RESID 111 (G): 0.945 ----- -1.091 0.802 ----- 1.033 RESID 112 (G): -2.102 ----- 0.407 -0.508 ----- -0.257 RESID 113 (N): -2.042 0.291 0.570 0.477 -0.351 0.204 RESID 114 (V): 5.606 -0.060 0.756 0.185 4.151 0.498 RESID 115 (W): -1.472 -0.411 0.407 0.028 -0.867 0.046 RESID 116 (L): 0.659 0.136 0.902 -0.779 0.007 -0.015 RESID 117 (N): -0.185 0.750 -2.894 -1.347 0.599 0.984 RESID 118 (T): -0.384 0.351 -4.803 -2.918 0.314 -0.584 RESID 119 (T): -10.509 0.327 2.194 -1.127 1.581 -0.634 RESID 120 (S): -0.123 -0.048 0.356 0.335 -0.902 0.381 RESID 121 (K): -0.831 -0.260 -0.197 2.020 -0.286 0.549 RESID 122 (D): 0.357 0.167 1.415 1.091 0.792 -0.221 RESID 123 (N): 2.802 0.123 -1.132 1.605 2.316 0.605 RESID 124 (L): 2.488 -0.602 -1.580 1.153 1.766 0.540 RESID 125 (L): -3.232 -0.051 -1.183 -1.181 0.194 0.652 RESID 126 (Y): -3.682 0.163 0.295 -1.091 -0.475 -0.665 RESID 127 (G): 3.118 ----- -0.691 1.628 ----- -0.057 DATA CS_STAT_INFO N RMS: 3.545 ppm Count: 118 Average Difference: -0.094 +/- 3.559 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 135 Average Difference: -0.003 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 118 Average Difference: 0.004 +/- 1.363 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 125 Average Difference: -0.004 +/- 1.288 ppm DATA CS_STAT_INFO CB RMS: 1.962 ppm Count: 112 Average Difference: -0.445 +/- 1.920 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 119 Average Difference: -0.085 +/- 0.539 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.475 0.095 RESID 2 (R): C 175.840 175.840 175.780 0.060 RESID 2 (R): CA 56.490 56.490 56.066 0.424 RESID 2 (R): CB 31.020 31.020 30.137 0.883 RESID 3 (G): N 110.530 110.530 108.673 1.857 RESID 3 (G): C 174.000 174.000 173.297 0.703 RESID 3 (G): CA 45.310 45.310 44.999 0.311 RESID 3 (G): H 8.400 8.400 7.950 0.450 RESID 4 (S): N 115.580 115.580 116.311 -0.731 RESID 4 (S): HA 4.470 4.470 4.203 0.267 RESID 4 (S): C 174.190 174.190 174.878 -0.688 RESID 4 (S): CA 58.360 58.360 58.270 0.090 RESID 4 (S): CB 63.590 63.590 63.879 -0.289 RESID 4 (S): H 8.240 8.240 7.918 0.322 RESID 5 (H): N 123.780 123.780 123.870 -0.090 RESID 5 (H): HA 4.540 4.540 4.806 -0.266 RESID 5 (H): C 174.710 174.710 175.340 -0.630 RESID 5 (H): CA 54.660 54.660 55.638 -0.978 RESID 5 (H): CB 29.550 29.550 30.535 -0.985 RESID 5 (H): H 8.450 8.450 8.481 -0.031 RESID 6 (H): N 119.890 119.890 125.648 -5.758 RESID 6 (H): HA 4.570 4.570 4.880 -0.310 RESID 6 (H): C 172.650 172.650 174.589 -1.939 RESID 6 (H): CA 55.410 55.410 55.356 0.054 RESID 6 (H): CB 30.950 30.950 29.163 1.787 RESID 6 (H): H 8.130 8.130 8.866 -0.736 RESID 7 (H): N 128.890 128.890 124.037 4.853 RESID 7 (H): HA 4.040 4.040 4.783 -0.743 RESID 7 (H): CA 59.230 59.230 55.795 3.435 RESID 7 (H): CB 38.450 38.450 30.754 7.696 RESID 7 (H): H 8.570 8.570 8.629 -0.059 RESID 8 (H): N 130.460 130.460 127.479 2.981 RESID 8 (H): HA 4.420 4.420 4.906 -0.486 RESID 8 (H): CA 54.120 54.120 55.307 -1.187 RESID 8 (H): CB 43.240 43.240 28.756 14.483 RESID 8 (H): H 7.940 7.940 8.915 -0.975 RESID 9 (H): CA 58.060 58.060 56.310 1.750 RESID 9 (H): CB 29.560 29.560 31.424 -1.864 RESID 9 (H): H 8.830 8.830 9.224 -0.394 RESID 10 (H): N 123.950 123.950 119.810 4.140 RESID 10 (H): HA 3.800 3.800 4.524 -0.724 RESID 10 (H): CB 26.500 26.500 31.019 -4.519 RESID 10 (H): H 8.480 8.480 7.870 0.610 RESID 11 (G): N 109.900 109.900 107.905 1.995 RESID 11 (G): CA 43.190 43.190 44.995 -1.804 RESID 11 (G): H 8.330 8.330 8.060 0.270 RESID 12 (S): N 107.110 107.110 116.640 -9.530 RESID 12 (S): HA 4.450 4.450 4.373 0.077 RESID 12 (S): C 173.400 173.400 174.791 -1.391 RESID 12 (S): CA 58.420 58.420 58.525 -0.105 RESID 12 (S): CB 64.010 64.010 63.861 0.149 RESID 12 (S): H 7.370 7.370 8.717 -1.347 RESID 13 (E): N 121.580 121.580 121.693 -0.113 RESID 13 (E): HA 4.390 4.390 4.566 -0.176 RESID 13 (E): C 176.310 176.310 175.154 1.156 RESID 13 (E): CA 54.240 54.240 54.932 -0.692 RESID 13 (E): CB 30.670 30.670 30.060 0.610 RESID 13 (E): H 8.170 8.170 7.939 0.231 RESID 14 (P): HA 4.450 4.450 4.237 0.213 RESID 14 (P): C 177.020 177.020 177.618 -0.598 RESID 14 (P): CA 63.150 63.150 64.165 -1.015 RESID 14 (P): CB 32.210 32.210 32.070 0.140 RESID 15 (T): N 114.110 114.110 113.057 1.053 RESID 15 (T): HA 4.350 4.350 4.172 0.178 RESID 15 (T): C 174.550 174.550 173.854 0.696 RESID 15 (T): CA 62.280 62.280 62.664 -0.384 RESID 15 (T): CB 70.200 70.200 68.119 2.081 RESID 15 (T): H 8.230 8.230 8.303 -0.073 RESID 16 (T): N 119.460 119.460 117.826 1.634 RESID 16 (T): HA 4.590 4.590 4.269 0.321 RESID 16 (T): C 172.650 172.650 173.173 -0.523 RESID 16 (T): CA 60.210 60.210 61.269 -1.059 RESID 16 (T): CB 69.980 69.980 69.137 0.843 RESID 16 (T): H 8.150 8.150 7.810 0.340 RESID 17 (P): HA 4.540 4.540 4.521 0.019 RESID 17 (P): CA 63.100 63.100 62.970 0.130 RESID 17 (P): CB 32.440 32.440 32.393 0.047 RESID 18 (T): N 112.340 112.340 111.534 0.806 RESID 18 (T): HA 4.350 4.350 4.424 -0.074 RESID 18 (T): C 174.900 174.900 173.871 1.029 RESID 18 (T): CA 62.010 62.010 61.063 0.946 RESID 18 (T): CB 69.670 69.670 68.758 0.912 RESID 18 (T): H 8.420 8.420 7.954 0.466 RESID 19 (T): N 115.300 115.300 118.808 -3.508 RESID 19 (T): HA 4.090 4.090 4.527 -0.437 RESID 19 (T): C 173.910 173.910 173.944 -0.034 RESID 19 (T): CA 63.020 63.020 62.422 0.598 RESID 19 (T): CB 69.880 69.880 68.671 1.209 RESID 19 (T): H 7.690 7.690 7.909 -0.219 RESID 20 (N): N 120.260 120.260 124.488 -4.228 RESID 20 (N): HA 4.720 4.720 4.656 0.064 RESID 20 (N): C 175.030 175.030 173.028 2.002 RESID 20 (N): CA 53.510 53.510 52.810 0.700 RESID 20 (N): CB 38.600 38.600 39.849 -1.249 RESID 20 (N): H 8.570 8.570 8.778 -0.208 RESID 21 (L): N 122.510 122.510 120.651 1.859 RESID 21 (L): HA 4.360 4.360 4.045 0.315 RESID 21 (L): C 176.750 176.750 176.848 -0.098 RESID 21 (L): CA 55.600 55.600 54.724 0.876 RESID 21 (L): CB 42.160 42.160 40.317 1.843 RESID 21 (L): H 7.910 7.910 8.498 -0.588 RESID 22 (K): N 123.610 123.610 121.167 2.443 RESID 22 (K): HA 3.810 3.810 3.847 -0.037 RESID 22 (K): C 173.740 173.740 176.548 -2.808 RESID 22 (K): CA 56.600 56.600 57.266 -0.666 RESID 22 (K): CB 32.610 32.610 32.949 -0.339 RESID 22 (K): H 8.790 8.790 6.756 2.034 RESID 23 (I): N 124.910 124.910 120.173 4.737 RESID 23 (I): HA 3.960 3.960 4.159 -0.199 RESID 23 (I): C 175.290 175.290 176.002 -0.712 RESID 23 (I): CA 61.340 61.340 62.565 -1.224 RESID 23 (I): CB 39.240 39.240 39.176 0.064 RESID 23 (I): H 7.660 7.660 8.174 -0.514 RESID 24 (Y): N 129.350 129.350 126.346 3.004 RESID 24 (Y): HA 4.410 4.410 4.445 -0.035 RESID 24 (Y): C 173.860 173.860 174.766 -0.906 RESID 24 (Y): CA 56.880 56.880 56.624 0.256 RESID 24 (Y): CB 41.530 41.530 41.089 0.441 RESID 24 (Y): H 9.160 9.160 8.843 0.317 RESID 25 (K): N 120.450 120.450 122.047 -1.597 RESID 25 (K): HA 4.530 4.530 4.870 -0.340 RESID 25 (K): C 177.150 177.150 176.116 1.034 RESID 25 (K): CA 55.590 55.590 54.198 1.392 RESID 25 (K): CB 34.410 34.410 33.196 1.214 RESID 25 (K): H 8.750 8.750 8.488 0.262 RESID 26 (V): N 123.580 123.580 126.555 -2.975 RESID 26 (V): HA 4.070 4.070 4.180 -0.110 RESID 26 (V): C 175.100 175.100 176.295 -1.195 RESID 26 (V): CA 61.560 61.560 62.118 -0.558 RESID 26 (V): CB 30.310 30.310 29.391 0.919 RESID 26 (V): H 8.820 8.820 8.543 0.277 RESID 27 (D): N 130.620 130.620 125.784 4.836 RESID 27 (D): HA 4.620 4.620 4.564 0.056 RESID 27 (D): C 177.130 177.130 175.904 1.226 RESID 27 (D): CA 58.320 58.320 56.614 1.706 RESID 27 (D): CB 41.760 41.760 42.043 -0.283 RESID 27 (D): H 8.460 8.460 8.989 -0.529 RESID 28 (D): N 112.900 112.900 118.095 -5.195 RESID 28 (D): HA 4.690 4.690 4.751 -0.061 RESID 28 (D): C 173.040 173.040 173.956 -0.916 RESID 28 (D): CA 53.900 53.900 54.578 -0.678 RESID 28 (D): CB 43.550 43.550 43.002 0.548 RESID 28 (D): H 8.070 8.070 8.327 -0.257 RESID 29 (L): N 127.160 127.160 122.637 4.523 RESID 29 (L): HA 5.600 5.600 5.229 0.371 RESID 29 (L): C 174.780 174.780 173.933 0.847 RESID 29 (L): CA 54.520 54.520 53.323 1.197 RESID 29 (L): CB 46.290 46.290 45.737 0.553 RESID 29 (L): H 8.950 8.950 8.032 0.918 RESID 30 (Q): N 124.510 124.510 121.374 3.136 RESID 30 (Q): HA 4.520 4.520 4.784 -0.264 RESID 30 (Q): C 172.450 172.450 174.398 -1.948 RESID 30 (Q): CA 54.070 54.070 54.087 -0.017 RESID 30 (Q): CB 32.960 32.960 33.101 -0.141 RESID 30 (Q): H 8.730 8.730 8.490 0.240 RESID 31 (K): N 125.880 125.880 123.318 2.562 RESID 31 (K): HA 3.810 3.810 3.789 0.021 RESID 31 (K): C 174.780 174.780 175.253 -0.473 RESID 31 (K): CA 54.820 54.820 55.670 -0.850 RESID 31 (K): CB 30.400 30.400 31.006 -0.606 RESID 31 (K): H 8.230 8.230 8.597 -0.367 RESID 32 (I): N 129.880 129.880 125.555 4.325 RESID 32 (I): HA 3.960 3.960 3.889 0.071 RESID 32 (I): C 176.000 176.000 175.370 0.630 RESID 32 (I): CA 58.680 58.680 60.017 -1.337 RESID 32 (I): CB 38.260 38.260 39.114 -0.854 RESID 32 (I): H 8.320 8.320 8.296 0.024 RESID 33 (N): N 125.870 125.870 126.253 -0.383 RESID 33 (N): HA 4.250 4.250 4.378 -0.128 RESID 33 (N): C 175.150 175.150 175.202 -0.052 RESID 33 (N): CA 53.940 53.940 53.906 0.034 RESID 33 (N): CB 37.290 37.290 37.813 -0.523 RESID 33 (N): H 9.200 9.200 9.235 -0.035 RESID 34 (G): N 101.690 101.690 102.869 -1.179 RESID 34 (G): C 173.190 173.190 173.355 -0.165 RESID 34 (G): CA 45.130 45.130 45.451 -0.321 RESID 34 (G): H 8.270 8.270 8.232 0.038 RESID 35 (I): N 119.020 119.020 116.404 2.616 RESID 35 (I): HA 4.360 4.360 4.277 0.083 RESID 35 (I): C 175.310 175.310 174.999 0.311 RESID 35 (I): CA 58.830 58.830 58.914 -0.084 RESID 35 (I): CB 41.420 41.420 40.592 0.828 RESID 35 (I): H 7.400 7.400 7.327 0.073 RESID 36 (W): N 126.170 126.170 126.525 -0.355 RESID 36 (W): HA 4.520 4.520 4.605 -0.085 RESID 36 (W): C 176.300 176.300 176.026 0.274 RESID 36 (W): CA 58.320 58.320 58.144 0.176 RESID 36 (W): CB 29.520 29.520 29.750 -0.230 RESID 36 (W): H 8.880 8.880 8.439 0.441 RESID 37 (Q): N 123.140 123.140 122.287 0.853 RESID 37 (Q): HA 5.280 5.280 5.525 -0.245 RESID 37 (Q): C 173.780 173.780 174.654 -0.874 RESID 37 (Q): CA 55.150 55.150 53.830 1.320 RESID 37 (Q): CB 34.730 34.730 33.252 1.478 RESID 37 (Q): H 9.370 9.370 9.213 0.157 RESID 38 (V): N 118.650 118.650 123.568 -4.918 RESID 38 (V): HA 4.830 4.830 4.374 0.456 RESID 38 (V): C 175.820 175.820 174.774 1.046 RESID 38 (V): CA 60.830 60.830 61.162 -0.332 RESID 38 (V): CB 35.390 35.390 34.279 1.111 RESID 38 (V): H 10.060 10.060 9.145 0.915 RESID 39 (R): N 127.970 127.970 122.501 5.469 RESID 39 (R): HA 4.510 4.510 4.632 -0.122 RESID 39 (R): C 173.890 173.890 173.933 -0.043 RESID 39 (R): CA 53.810 53.810 55.409 -1.599 RESID 39 (R): CB 32.780 32.780 34.921 -2.141 RESID 39 (R): H 8.590 8.590 8.592 -0.002 RESID 40 (N): N 124.980 124.980 119.995 4.985 RESID 40 (N): HA 5.480 5.480 5.276 0.204 RESID 40 (N): C 173.600 173.600 175.436 -1.836 RESID 40 (N): CA 53.130 53.130 51.430 1.700 RESID 40 (N): CB 42.890 42.890 41.252 1.637 RESID 40 (N): H 8.050 8.050 8.415 -0.365 RESID 41 (N): N 125.110 125.110 118.397 6.713 RESID 41 (N): HA 4.570 4.570 4.621 -0.051 RESID 41 (N): C 176.620 176.620 175.800 0.820 RESID 41 (N): CA 54.320 54.320 55.709 -1.389 RESID 41 (N): CB 37.660 37.660 38.347 -0.687 RESID 41 (N): H 9.970 9.970 9.585 0.385 RESID 42 (I): N 122.320 122.320 118.824 3.496 RESID 42 (I): HA 4.090 4.090 3.869 0.221 RESID 42 (I): C 178.500 178.500 176.385 2.115 RESID 42 (I): CA 62.650 62.650 64.197 -1.547 RESID 42 (I): CB 36.470 36.470 38.050 -1.580 RESID 42 (I): H 7.590 7.590 8.000 -0.410 RESID 43 (L): N 119.700 119.700 116.014 3.686 RESID 43 (L): HA 4.400 4.400 4.558 -0.158 RESID 43 (L): C 177.460 177.460 176.184 1.276 RESID 43 (L): CA 56.470 56.470 54.738 1.732 RESID 43 (L): CB 43.510 43.510 41.585 1.925 RESID 43 (L): H 9.020 9.020 7.686 1.334 RESID 44 (V): N 115.440 115.440 116.925 -1.485 RESID 44 (V): HA 4.850 4.850 4.644 0.206 RESID 44 (V): C 172.540 172.540 173.333 -0.793 RESID 44 (V): CA 59.450 59.450 58.766 0.684 RESID 44 (V): CB 31.060 31.060 30.720 0.340 RESID 44 (V): H 7.760 7.760 8.271 -0.511 RESID 45 (P): HA 4.790 4.790 4.319 0.471 RESID 45 (P): C 176.850 176.850 176.835 0.015 RESID 45 (P): CA 64.670 64.670 64.831 -0.161 RESID 45 (P): CB 33.310 33.310 32.271 1.039 RESID 46 (T): N 108.030 108.030 110.836 -2.806 RESID 46 (T): HA 4.510 4.510 4.352 0.158 RESID 46 (T): C 171.200 171.200 172.675 -1.475 RESID 46 (T): CA 60.220 60.220 61.826 -1.606 RESID 46 (T): CB 70.000 70.000 69.461 0.539 RESID 46 (T): H 7.180 7.180 7.973 -0.793 RESID 47 (D): N 118.480 118.480 120.036 -1.556 RESID 47 (D): HA 4.120 4.120 4.349 -0.229 RESID 47 (D): C 173.890 173.890 174.635 -0.745 RESID 47 (D): CA 55.230 55.230 55.053 0.177 RESID 47 (D): CB 39.680 39.680 39.671 0.009 RESID 47 (D): H 8.260 8.260 8.532 -0.272 RESID 48 (F): N 117.980 117.980 120.587 -2.607 RESID 48 (F): HA 3.990 3.990 4.740 -0.750 RESID 48 (F): C 176.880 176.880 176.781 0.099 RESID 48 (F): CA 59.790 59.790 55.799 3.991 RESID 48 (F): CB 39.890 39.890 39.605 0.285 RESID 48 (F): H 8.050 8.050 7.960 0.090 RESID 49 (T): N 121.120 121.120 124.502 -3.382 RESID 49 (T): HA 4.110 4.110 3.920 0.190 RESID 49 (T): C 172.950 172.950 175.701 -2.751 RESID 49 (T): CA 59.590 59.590 63.561 -3.971 RESID 49 (T): CB 71.770 71.770 67.473 4.297 RESID 49 (T): H 8.620 8.620 8.480 0.140 RESID 50 (W): N 123.660 123.660 126.231 -2.571 RESID 50 (W): HA 3.700 3.700 4.551 -0.851 RESID 50 (W): C 179.180 179.180 178.243 0.937 RESID 50 (W): CA 60.440 60.440 57.977 2.463 RESID 50 (W): CB 28.890 28.890 28.521 0.369 RESID 50 (W): H 7.800 7.800 8.442 -0.642 RESID 51 (V): N 114.510 114.510 117.803 -3.293 RESID 51 (V): HA 3.940 3.940 3.803 0.137 RESID 51 (V): C 176.530 176.530 176.745 -0.215 RESID 51 (V): CA 65.080 65.080 65.434 -0.354 RESID 51 (V): CB 31.600 31.600 31.780 -0.180 RESID 51 (V): H 7.870 7.870 7.627 0.243 RESID 52 (D): N 115.610 115.610 114.222 1.388 RESID 52 (D): HA 5.010 5.010 4.779 0.231 RESID 52 (D): C 176.580 176.580 176.497 0.083 RESID 52 (D): CA 55.800 55.800 54.989 0.811 RESID 52 (D): CB 42.060 42.060 41.893 0.167 RESID 52 (D): H 7.060 7.060 7.917 -0.857 RESID 53 (N): N 113.040 113.040 118.610 -5.570 RESID 53 (N): HA 5.310 5.310 4.937 0.373 RESID 53 (N): C 173.580 173.580 174.598 -1.018 RESID 53 (N): CA 53.600 53.600 53.893 -0.293 RESID 53 (N): CB 43.410 43.410 39.571 3.839 RESID 53 (N): H 7.810 7.810 8.326 -0.516 RESID 54 (G): N 106.530 106.530 106.582 -0.052 RESID 54 (G): C 172.380 172.380 173.008 -0.628 RESID 54 (G): CA 45.590 45.590 44.023 1.567 RESID 54 (G): H 7.930 7.930 7.573 0.357 RESID 55 (I): N 123.850 123.850 122.021 1.829 RESID 55 (I): HA 3.790 3.790 3.990 -0.200 RESID 55 (I): C 175.660 175.660 174.485 1.175 RESID 55 (I): CA 60.120 60.120 60.504 -0.384 RESID 55 (I): CB 41.400 41.400 39.478 1.922 RESID 55 (I): H 8.220 8.220 7.624 0.596 RESID 56 (A): N 131.750 131.750 132.195 -0.445 RESID 56 (A): HA 4.300 4.300 4.669 -0.369 RESID 56 (A): C 178.060 178.060 177.909 0.151 RESID 56 (A): CA 53.450 53.450 51.019 2.431 RESID 56 (A): CB 16.860 16.860 17.730 -0.870 RESID 56 (A): H 9.150 9.150 8.506 0.644 RESID 57 (A): N 126.710 126.710 129.400 -2.690 RESID 57 (A): HA 3.630 3.630 3.803 -0.173 RESID 57 (A): C 179.270 179.270 179.612 -0.342 RESID 57 (A): CA 54.150 54.150 55.126 -0.976 RESID 57 (A): CB 18.810 18.810 18.231 0.579 RESID 57 (A): H 8.680 8.680 8.481 0.199 RESID 58 (D): N 113.610 113.610 118.016 -4.406 RESID 58 (D): HA 4.490 4.490 4.399 0.091 RESID 58 (D): C 177.150 177.150 177.463 -0.313 RESID 58 (D): CA 55.870 55.870 56.645 -0.776 RESID 58 (D): CB 41.080 41.080 40.337 0.743 RESID 58 (D): H 8.550 8.550 8.065 0.485 RESID 59 (D): N 117.640 117.640 118.610 -0.970 RESID 59 (D): HA 5.100 5.100 4.703 0.397 RESID 59 (D): C 174.140 174.140 177.282 -3.142 RESID 59 (D): CA 55.140 55.140 56.068 -0.928 RESID 59 (D): CB 42.180 42.180 41.291 0.889 RESID 59 (D): H 8.020 8.020 8.597 -0.577 RESID 60 (V): N 111.100 111.100 113.763 -2.663 RESID 60 (V): HA 5.180 5.180 4.795 0.385 RESID 60 (V): C 174.650 174.650 175.231 -0.581 RESID 60 (V): CA 58.450 58.450 60.015 -1.565 RESID 60 (V): CB 32.910 32.910 34.221 -1.311 RESID 60 (V): H 7.560 7.560 7.566 -0.006 RESID 61 (I): N 121.460 121.460 116.970 4.490 RESID 61 (I): HA 4.380 4.380 4.602 -0.222 RESID 61 (I): C 175.710 175.710 175.020 0.690 RESID 61 (I): CA 60.090 60.090 59.514 0.576 RESID 61 (I): CB 41.480 41.480 39.723 1.757 RESID 61 (I): H 9.270 9.270 8.773 0.497 RESID 62 (E): N 128.490 128.490 126.315 2.175 RESID 62 (E): HA 4.640 4.640 4.426 0.214 RESID 62 (E): C 176.780 176.780 175.612 1.168 RESID 62 (E): CA 57.510 57.510 56.612 0.898 RESID 62 (E): CB 28.230 28.230 29.529 -1.299 RESID 62 (E): H 9.620 9.620 8.698 0.922 RESID 63 (V): N 119.970 119.970 117.020 2.950 RESID 63 (V): HA 5.400 5.400 5.242 0.158 RESID 63 (V): C 176.200 176.200 176.536 -0.336 RESID 63 (V): CA 58.650 58.650 58.237 0.413 RESID 63 (V): CB 37.770 37.770 35.062 2.708 RESID 63 (V): H 8.070 8.070 8.155 -0.085 RESID 64 (T): N 110.100 110.100 112.246 -2.146 RESID 64 (T): HA 4.570 4.570 4.655 -0.085 RESID 64 (T): C 176.510 176.510 175.952 0.558 RESID 64 (T): CA 60.820 60.820 60.420 0.400 RESID 64 (T): CB 71.530 71.530 70.171 1.359 RESID 64 (T): H 8.710 8.710 8.345 0.365 RESID 65 (S): N 113.360 113.360 117.143 -3.783 RESID 65 (S): HA 2.740 2.740 3.635 -0.895 RESID 65 (S): C 174.300 174.300 175.133 -0.833 RESID 65 (S): CA 60.740 60.740 61.361 -0.621 RESID 65 (S): CB 62.190 62.190 62.346 -0.156 RESID 65 (S): H 8.870 8.870 8.605 0.265 RESID 66 (N): N 115.500 115.500 117.939 -2.439 RESID 66 (N): HA 4.720 4.720 4.618 0.102 RESID 66 (N): C 176.610 176.610 176.219 0.391 RESID 66 (N): CA 51.840 51.840 53.630 -1.790 RESID 66 (N): CB 38.830 38.830 38.836 -0.006 RESID 66 (N): H 7.370 7.370 7.541 -0.171 RESID 67 (G): N 108.580 108.580 108.805 -0.225 RESID 67 (G): C 173.180 173.180 173.991 -0.811 RESID 67 (G): CA 45.540 45.540 45.037 0.503 RESID 67 (G): H 8.210 8.210 8.314 -0.104 RESID 68 (T): N 117.050 117.050 117.408 -0.358 RESID 68 (T): HA 4.150 4.150 4.162 -0.012 RESID 68 (T): C 174.050 174.050 174.238 -0.188 RESID 68 (T): CA 62.760 62.760 63.255 -0.495 RESID 68 (T): CB 69.380 69.380 69.142 0.238 RESID 68 (T): H 7.410 7.410 7.599 -0.189 RESID 69 (R): N 126.830 126.830 127.563 -0.733 RESID 69 (R): HA 4.560 4.560 4.155 0.405 RESID 69 (R): C 177.270 177.270 176.124 1.146 RESID 69 (R): CA 57.350 57.350 57.628 -0.278 RESID 69 (R): CB 30.630 30.630 30.995 -0.365 RESID 69 (R): H 8.840 8.840 8.753 0.087 RESID 70 (T): N 116.650 116.650 118.778 -2.128 RESID 70 (T): HA 4.430 4.430 4.750 -0.320 RESID 70 (T): C 175.990 175.990 174.727 1.263 RESID 70 (T): CA 61.010 61.010 61.928 -0.918 RESID 70 (T): CB 68.980 68.980 68.714 0.266 RESID 70 (T): H 7.630 7.630 8.546 -0.916 RESID 71 (S): N 109.900 109.900 117.401 -7.501 RESID 71 (S): HA 4.320 4.320 4.371 -0.051 RESID 71 (S): CA 60.500 60.500 59.709 0.791 RESID 71 (S): CB 63.200 63.200 63.279 -0.079 RESID 71 (S): H 8.330 8.330 8.411 -0.081 RESID 72 (D): N 118.010 118.010 117.359 0.651 RESID 72 (D): HA 4.470 4.470 4.516 -0.046 RESID 72 (D): C 175.750 175.750 176.128 -0.378 RESID 72 (D): CA 55.190 55.190 54.748 0.442 RESID 72 (D): CB 40.340 40.340 40.361 -0.021 RESID 72 (D): H 8.440 8.440 8.245 0.195 RESID 73 (Q): N 113.130 113.130 118.307 -5.177 RESID 73 (Q): HA 3.670 3.670 4.424 -0.754 RESID 73 (Q): C 174.180 174.180 174.176 0.004 RESID 73 (Q): CA 55.510 55.510 55.175 0.335 RESID 73 (Q): CB 27.660 27.660 31.491 -3.831 RESID 73 (Q): H 7.670 7.670 7.422 0.248 RESID 74 (V): N 121.780 121.780 119.655 2.125 RESID 74 (V): HA 4.020 4.020 4.256 -0.236 RESID 74 (V): C 174.740 174.740 175.660 -0.920 RESID 74 (V): CA 61.210 61.210 61.422 -0.212 RESID 74 (V): CB 32.290 32.290 33.054 -0.764 RESID 74 (V): H 7.790 7.790 8.304 -0.514 RESID 75 (L): N 125.800 125.800 128.610 -2.810 RESID 75 (L): HA 4.090 4.090 4.391 -0.301 RESID 75 (L): C 174.590 174.590 175.898 -1.308 RESID 75 (L): CA 55.410 55.410 55.500 -0.090 RESID 75 (L): CB 42.330 42.330 42.648 -0.318 RESID 75 (L): H 8.020 8.020 8.407 -0.387 RESID 76 (Q): N 117.490 117.490 120.225 -2.735 RESID 76 (Q): HA 4.380 4.380 4.381 -0.001 RESID 76 (Q): C 175.050 175.050 173.750 1.300 RESID 76 (Q): CA 53.600 53.600 54.425 -0.825 RESID 76 (Q): CB 33.120 33.120 32.308 0.812 RESID 76 (Q): H 8.090 8.090 8.447 -0.357 RESID 77 (K): N 123.330 123.330 121.329 2.001 RESID 77 (K): HA 3.770 3.770 4.236 -0.466 RESID 77 (K): C 177.540 177.540 176.468 1.072 RESID 77 (K): CA 58.840 58.840 56.271 2.569 RESID 77 (K): CB 32.130 32.130 32.722 -0.592 RESID 77 (K): H 8.870 8.870 8.399 0.471 RESID 78 (G): N 116.160 116.160 110.447 5.713 RESID 78 (G): C 174.250 174.250 173.359 0.891 RESID 78 (G): CA 45.260 45.260 44.761 0.499 RESID 78 (G): H 9.060 9.060 8.688 0.372 RESID 79 (G): N 108.190 108.190 107.820 0.370 RESID 79 (G): C 171.140 171.140 171.806 -0.666 RESID 79 (G): CA 43.680 43.680 44.892 -1.212 RESID 79 (G): H 8.110 8.110 7.645 0.465 RESID 80 (Y): N 116.010 116.010 117.414 -1.404 RESID 80 (Y): HA 5.600 5.600 5.411 0.189 RESID 80 (Y): C 174.890 174.890 174.632 0.258 RESID 80 (Y): CA 56.970 56.970 56.776 0.194 RESID 80 (Y): CB 42.280 42.280 43.139 -0.859 RESID 80 (Y): H 8.470 8.470 8.189 0.281 RESID 81 (F): N 115.770 115.770 113.315 2.455 RESID 81 (F): HA 5.880 5.880 5.027 0.853 RESID 81 (F): C 173.010 173.010 172.899 0.111 RESID 81 (F): CA 56.340 56.340 55.858 0.482 RESID 81 (F): CB 42.130 42.130 40.806 1.323 RESID 81 (F): H 9.680 9.680 8.284 1.396 RESID 82 (V): N 110.500 110.500 119.170 -8.670 RESID 82 (V): HA 5.060 5.060 4.271 0.789 RESID 82 (V): C 176.210 176.210 174.379 1.831 RESID 82 (V): CA 58.540 58.540 60.658 -2.118 RESID 82 (V): CB 33.400 33.400 36.173 -2.773 RESID 82 (V): H 9.010 9.010 8.826 0.184 RESID 83 (I): N 125.530 125.530 127.251 -1.721 RESID 83 (I): HA 4.030 4.030 4.084 -0.054 RESID 83 (I): C 174.020 174.020 175.154 -1.134 RESID 83 (I): CA 61.270 61.270 59.618 1.652 RESID 83 (I): CB 38.220 38.220 37.294 0.926 RESID 83 (I): H 9.480 9.480 8.635 0.845 RESID 84 (N): N 121.670 121.670 126.840 -5.170 RESID 84 (N): HA 4.580 4.580 4.665 -0.085 RESID 84 (N): C 178.640 178.640 175.253 3.387 RESID 84 (N): CA 50.570 50.570 52.493 -1.923 RESID 84 (N): CB 39.030 39.030 39.403 -0.373 RESID 84 (N): H 7.860 7.860 8.509 -0.649 RESID 85 (P): HA 4.140 4.140 4.162 -0.022 RESID 85 (P): CA 64.960 64.960 65.182 -0.222 RESID 85 (P): CB 32.810 32.810 31.854 0.956 RESID 86 (N): N 112.680 112.680 115.744 -3.064 RESID 86 (N): HA 4.490 4.490 4.461 0.029 RESID 86 (N): C 175.950 175.950 176.062 -0.112 RESID 86 (N): CA 54.510 54.510 56.064 -1.554 RESID 86 (N): CB 37.520 37.520 38.414 -0.894 RESID 86 (N): H 7.970 7.970 8.351 -0.381 RESID 87 (N): N 118.580 118.580 116.813 1.767 RESID 87 (N): HA 5.240 5.240 4.685 0.555 RESID 87 (N): C 174.410 174.410 173.738 0.672 RESID 87 (N): CA 52.740 52.740 53.441 -0.702 RESID 87 (N): CB 37.350 37.350 39.134 -1.784 RESID 87 (N): H 7.990 7.990 7.727 0.263 RESID 88 (V): N 119.000 119.000 119.731 -0.731 RESID 88 (V): HA 3.930 3.930 4.036 -0.106 RESID 88 (V): C 174.950 174.950 175.683 -0.733 RESID 88 (V): CA 61.720 61.720 62.688 -0.968 RESID 88 (V): CB 31.930 31.930 32.549 -0.619 RESID 88 (V): H 6.950 6.950 7.153 -0.203 RESID 89 (K): N 128.060 128.060 127.340 0.720 RESID 89 (K): HA 4.120 4.120 4.327 -0.207 RESID 89 (K): C 177.740 177.740 176.564 1.176 RESID 89 (K): CA 57.840 57.840 57.177 0.663 RESID 89 (K): CB 32.230 32.230 33.508 -1.278 RESID 89 (K): H 9.020 9.020 9.083 -0.063 RESID 90 (S): N 108.120 108.120 112.191 -4.071 RESID 90 (S): HA 4.380 4.380 4.453 -0.073 RESID 90 (S): C 171.840 171.840 172.266 -0.426 RESID 90 (S): CA 58.100 58.100 58.023 0.077 RESID 90 (S): CB 64.410 64.410 64.429 -0.019 RESID 90 (S): H 7.360 7.360 7.832 -0.472 RESID 91 (V): N 121.340 121.340 117.282 4.058 RESID 91 (V): HA 4.200 4.200 4.428 -0.228 RESID 91 (V): C 175.370 175.370 175.560 -0.190 RESID 91 (V): CA 62.370 62.370 61.073 1.297 RESID 91 (V): CB 34.580 34.580 33.349 1.231 RESID 91 (V): H 8.440 8.440 8.224 0.216 RESID 92 (G): N 114.060 114.060 112.605 1.455 RESID 92 (G): C 172.440 172.440 173.676 -1.236 RESID 92 (G): CA 44.790 44.790 42.903 1.887 RESID 92 (G): H 8.460 8.460 7.527 0.933 RESID 93 (T): N 115.520 115.520 115.073 0.447 RESID 93 (T): HA 4.400 4.400 4.377 0.023 RESID 93 (T): C 180.580 180.580 174.032 6.548 RESID 93 (T): CA 61.190 61.190 61.976 -0.786 RESID 93 (T): CB 70.020 70.020 68.679 1.341 RESID 93 (T): H 8.240 8.240 8.192 0.048 RESID 94 (P): HA 4.890 4.890 4.840 0.050 RESID 94 (P): C 176.340 176.340 175.998 0.342 RESID 94 (P): CA 62.680 62.680 62.531 0.149 RESID 94 (P): CB 32.460 32.460 33.097 -0.637 RESID 95 (M): N 121.390 121.390 119.948 1.442 RESID 95 (M): HA 4.850 4.850 4.843 0.007 RESID 95 (M): C 175.410 175.410 174.869 0.541 RESID 95 (M): CA 53.500 53.500 55.132 -1.632 RESID 95 (M): CB 35.850 35.850 37.244 -1.394 RESID 95 (M): H 9.590 9.590 9.178 0.412 RESID 96 (K): N 124.570 124.570 123.750 0.820 RESID 96 (K): HA 4.530 4.530 5.202 -0.672 RESID 96 (K): C 177.480 177.480 176.497 0.983 RESID 96 (K): CA 56.940 56.940 56.936 0.004 RESID 96 (K): CB 32.360 32.360 32.851 -0.491 RESID 96 (K): H 8.690 8.690 8.520 0.170 RESID 97 (G): N 113.590 113.590 111.879 1.711 RESID 97 (G): C 173.930 173.930 174.069 -0.139 RESID 97 (G): CA 44.900 44.900 46.124 -1.224 RESID 97 (G): H 8.830 8.830 8.282 0.548 RESID 98 (S): N 122.450 122.450 120.052 2.398 RESID 98 (S): HA 4.250 4.250 3.600 0.650 RESID 98 (S): C 176.210 176.210 174.053 2.157 RESID 98 (S): CA 60.260 60.260 59.071 1.189 RESID 98 (S): CB 62.840 62.840 59.874 2.966 RESID 98 (S): H 8.700 8.700 7.763 0.937 RESID 99 (G): C 174.900 174.900 174.181 0.719 RESID 99 (G): CA 45.980 45.980 45.169 0.811 RESID 100 (G): N 107.440 107.440 107.394 0.046 RESID 100 (G): C 173.860 173.860 174.438 -0.578 RESID 100 (G): CA 45.530 45.530 45.205 0.326 RESID 100 (G): H 8.450 8.450 8.154 0.296 RESID 101 (L): N 120.440 120.440 121.224 -0.784 RESID 101 (L): HA 4.270 4.270 4.566 -0.296 RESID 101 (L): C 175.930 175.930 176.462 -0.532 RESID 101 (L): CA 53.900 53.900 54.411 -0.511 RESID 101 (L): CB 42.700 42.700 42.670 0.029 RESID 101 (L): H 7.210 7.210 7.926 -0.716 RESID 102 (S): N 115.610 115.610 113.904 1.706 RESID 102 (S): HA 4.860 4.860 5.018 -0.158 RESID 102 (S): C 172.650 172.650 172.728 -0.078 RESID 102 (S): CA 58.380 58.380 58.889 -0.508 RESID 102 (S): CB 63.830 63.830 64.153 -0.323 RESID 102 (S): H 7.980 7.980 8.264 -0.284 RESID 103 (W): N 124.520 124.520 126.215 -1.695 RESID 103 (W): HA 5.240 5.240 5.426 -0.186 RESID 103 (W): C 174.480 174.480 175.809 -1.329 RESID 103 (W): CA 55.600 55.600 55.678 -0.078 RESID 103 (W): CB 32.700 32.700 31.296 1.404 RESID 103 (W): H 9.080 9.080 9.360 -0.280 RESID 104 (A): N 124.210 124.210 126.082 -1.872 RESID 104 (A): HA 4.930 4.930 5.199 -0.269 RESID 104 (A): C 175.360 175.360 175.576 -0.216 RESID 104 (A): CA 50.220 50.220 49.822 0.398 RESID 104 (A): CB 23.410 23.410 21.869 1.541 RESID 104 (A): H 9.540 9.540 9.627 -0.087 RESID 105 (Q): N 121.640 121.640 122.065 -0.425 RESID 105 (Q): HA 3.520 3.520 2.808 0.712 RESID 105 (Q): C 175.060 175.060 174.185 0.875 RESID 105 (Q): CA 55.990 55.990 54.344 1.646 RESID 105 (Q): CB 28.440 28.440 27.878 0.562 RESID 105 (Q): H 8.650 8.650 7.609 1.041 RESID 106 (V): N 134.440 134.440 126.695 7.745 RESID 106 (V): HA 4.170 4.170 4.183 -0.013 RESID 106 (V): C 173.430 173.430 174.659 -1.229 RESID 106 (V): CA 61.400 61.400 61.459 -0.059 RESID 106 (V): CB 32.650 32.650 34.088 -1.438 RESID 106 (V): H 9.640 9.640 8.952 0.688 RESID 107 (N): N 124.880 124.880 125.079 -0.199 RESID 107 (N): HA 5.000 5.000 5.441 -0.441 RESID 107 (N): C 173.740 173.740 174.558 -0.818 RESID 107 (N): CA 52.670 52.670 53.367 -0.697 RESID 107 (N): CB 40.070 40.070 39.211 0.860 RESID 107 (N): H 8.370 8.370 8.985 -0.615 RESID 108 (F): N 125.800 125.800 124.620 1.180 RESID 108 (F): HA 5.640 5.640 5.199 0.441 RESID 108 (F): C 178.770 178.770 176.762 2.008 RESID 108 (F): CA 56.390 56.390 57.165 -0.775 RESID 108 (F): CB 42.970 42.970 41.221 1.749 RESID 108 (F): H 8.960 8.960 9.576 -0.616 RESID 109 (T): N 117.360 117.360 117.849 -0.489 RESID 109 (T): HA 3.790 3.790 4.051 -0.261 RESID 109 (T): C 175.700 175.700 176.427 -0.727 RESID 109 (T): CA 67.820 67.820 66.772 1.048 RESID 109 (T): CB 68.940 68.940 69.101 -0.161 RESID 109 (T): H 9.240 9.240 9.366 -0.126 RESID 110 (T): N 118.050 118.050 113.794 4.256 RESID 110 (T): HA 4.340 4.340 4.366 -0.026 RESID 110 (T): C 177.840 177.840 176.243 1.597 RESID 110 (T): CA 65.770 65.770 64.311 1.459 RESID 110 (T): CB 67.450 67.450 69.387 -1.937 RESID 110 (T): H 9.380 9.380 7.862 1.518 RESID 111 (G): N 108.830 108.830 107.982 0.848 RESID 111 (G): C 173.940 173.940 175.200 -1.260 RESID 111 (G): CA 45.890 45.890 45.333 0.557 RESID 111 (G): H 9.040 9.040 8.606 0.434 RESID 112 (G): N 108.120 108.120 110.119 -1.999 RESID 112 (G): C 174.320 174.320 174.104 0.216 RESID 112 (G): CA 45.390 45.390 46.255 -0.865 RESID 112 (G): H 7.640 7.640 7.788 -0.148 RESID 113 (N): N 121.330 121.330 123.046 -1.716 RESID 113 (N): HA 5.290 5.290 5.085 0.205 RESID 113 (N): C 175.370 175.370 174.003 1.367 RESID 113 (N): CA 53.400 53.400 52.467 0.933 RESID 113 (N): CB 39.290 39.290 40.043 -0.753 RESID 113 (N): H 8.430 8.430 8.188 0.242 RESID 114 (V): N 126.640 126.640 120.677 5.963 RESID 114 (V): HA 4.350 4.350 4.632 -0.282 RESID 114 (V): C 175.300 175.300 174.754 0.546 RESID 114 (V): CA 61.610 61.610 61.381 0.229 RESID 114 (V): CB 37.570 37.570 33.578 3.992 RESID 114 (V): H 9.310 9.310 8.860 0.450 RESID 115 (W): N 127.620 127.620 128.794 -1.174 RESID 115 (W): HA 5.280 5.280 5.855 -0.575 RESID 115 (W): C 176.020 176.020 175.914 0.106 RESID 115 (W): CA 57.270 57.270 56.980 0.290 RESID 115 (W): CB 30.370 30.370 31.443 -1.073 RESID 115 (W): H 8.960 8.960 8.670 0.290 RESID 116 (L): N 120.190 120.190 119.199 0.991 RESID 116 (L): HA 5.420 5.420 5.187 0.233 RESID 116 (L): C 176.020 176.020 175.169 0.851 RESID 116 (L): CA 53.430 53.430 54.207 -0.777 RESID 116 (L): CB 47.790 47.790 47.732 0.058 RESID 116 (L): H 8.990 8.990 9.042 -0.052 RESID 117 (N): N 122.690 122.690 122.990 -0.300 RESID 117 (N): HA 4.780 4.780 4.028 0.752 RESID 117 (N): C 172.110 172.110 175.018 -2.908 RESID 117 (N): CA 52.030 52.030 53.373 -1.343 RESID 117 (N): CB 37.670 37.670 37.149 0.521 RESID 117 (N): H 9.480 9.480 8.427 1.053 RESID 118 (T): N 118.760 118.760 119.275 -0.515 RESID 118 (T): HA 4.620 4.620 4.254 0.366 RESID 118 (T): C 171.210 171.210 175.947 -4.737 RESID 118 (T): CA 60.300 60.300 63.071 -2.771 RESID 118 (T): CB 68.990 68.990 68.614 0.376 RESID 118 (T): H 7.690 7.690 8.290 -0.600 RESID 119 (T): N 107.870 107.870 117.550 -9.680 RESID 119 (T): HA 4.520 4.520 4.247 0.273 RESID 119 (T): C 175.300 175.300 173.338 1.962 RESID 119 (T): CA 61.620 61.620 63.177 -1.557 RESID 119 (T): CB 70.030 70.030 68.284 1.746 RESID 119 (T): H 7.170 7.170 7.801 -0.630 RESID 120 (S): N 113.350 113.350 113.952 -0.602 RESID 120 (S): HA 4.500 4.500 4.539 -0.039 RESID 120 (S): C 173.070 173.070 172.690 0.380 RESID 120 (S): CA 57.940 57.940 58.107 -0.167 RESID 120 (S): CB 64.760 64.760 65.471 -0.711 RESID 120 (S): H 7.780 7.780 7.190 0.590 RESID 121 (K): N 122.310 122.310 124.410 -2.100 RESID 121 (K): HA 3.810 3.810 4.137 -0.327 RESID 121 (K): C 176.940 176.940 177.024 -0.084 RESID 121 (K): CA 60.990 60.990 59.322 1.668 RESID 121 (K): CB 32.330 32.330 32.636 -0.306 RESID 121 (K): H 9.270 9.270 8.485 0.785 RESID 122 (D): N 117.930 117.930 118.437 -0.507 RESID 122 (D): HA 4.650 4.650 4.483 0.167 RESID 122 (D): C 179.240 179.240 177.799 1.441 RESID 122 (D): CA 57.300 57.300 56.618 0.682 RESID 122 (D): CB 40.440 40.440 39.792 0.648 RESID 122 (D): H 8.490 8.490 8.657 -0.167 RESID 123 (N): N 121.460 121.460 118.190 3.270 RESID 123 (N): HA 4.500 4.500 4.385 0.115 RESID 123 (N): C 175.710 175.710 176.647 -0.937 RESID 123 (N): CA 57.810 57.810 56.169 1.641 RESID 123 (N): CB 40.880 40.880 38.557 2.323 RESID 123 (N): H 8.300 8.300 7.451 0.849 RESID 124 (L): N 122.160 122.160 119.322 2.838 RESID 124 (L): HA 3.990 3.990 4.564 -0.574 RESID 124 (L): C 178.060 178.060 179.555 -1.495 RESID 124 (L): CA 58.290 58.290 57.083 1.207 RESID 124 (L): CB 42.380 42.380 40.590 1.790 RESID 124 (L): H 8.080 8.080 7.511 0.569 RESID 125 (L): N 113.300 113.300 116.451 -3.151 RESID 125 (L): HA 4.000 4.000 4.082 -0.082 RESID 125 (L): C 178.380 178.380 179.564 -1.184 RESID 125 (L): CA 57.410 57.410 58.529 -1.119 RESID 125 (L): CB 42.150 42.150 41.980 0.170 RESID 125 (L): H 8.280 8.280 7.607 0.673 RESID 126 (Y): N 112.130 112.130 115.472 -3.342 RESID 126 (Y): HA 4.880 4.880 4.587 0.293 RESID 126 (Y): C 176.940 176.940 176.488 0.452 RESID 126 (Y): CA 57.910 57.910 58.922 -1.012 RESID 126 (Y): CB 40.420 40.420 40.860 -0.440 RESID 126 (Y): H 7.800 7.800 8.426 -0.626 RESID 127 (G): N 110.040 110.040 106.852 3.188 RESID 127 (G): C 173.230 173.230 173.896 -0.666 RESID 127 (G): CA 46.110 46.110 44.446 1.664 RESID 127 (G): H 8.230 8.230 8.216 0.014 N HA C CA CB H RESID 3 (G): 1.857 ----- 0.703 0.311 ----- 0.450 RESID 4 (S): -0.731 0.267 -0.688 0.090 -0.289 0.322 RESID 5 (H): -0.090 -0.266 -0.630 -0.978 -0.985 -0.031 RESID 6 (H): -5.758 -0.310 -1.939 0.054 1.787 -0.736 RESID 7 (H): 4.853 -0.743 ----- 3.435 7.696 -0.059 RESID 8 (H): 2.981 -0.486 ----- -1.187 14.483 -0.975 RESID 9 (H): ----- ----- ----- 1.750 -1.864 -0.394 RESID 10 (H): 4.140 -0.724 ----- ----- -4.519 0.610 RESID 11 (G): 1.995 ----- ----- -1.804 ----- 0.270 RESID 12 (S): -9.530 0.077 -1.391 -0.105 0.149 -1.347 RESID 13 (E): -0.113 -0.176 1.156 -0.692 0.610 0.231 RESID 14 (P): ----- 0.213 -0.598 -1.015 0.140 ----- RESID 15 (T): 1.053 0.178 0.696 -0.384 2.081 -0.073 RESID 16 (T): 1.634 0.321 -0.523 -1.059 0.843 0.340 RESID 17 (P): ----- 0.019 ----- 0.130 0.047 ----- RESID 18 (T): 0.806 -0.074 1.029 0.946 0.912 0.466 RESID 19 (T): -3.508 -0.437 -0.034 0.598 1.209 -0.219 RESID 20 (N): -4.228 0.064 2.002 0.700 -1.249 -0.208 RESID 21 (L): 1.859 0.315 -0.098 0.876 1.843 -0.588 RESID 22 (K): 2.443 -0.037 -2.808 -0.666 -0.339 2.034 RESID 23 (I): 4.737 -0.199 -0.712 -1.224 0.064 -0.514 RESID 24 (Y): 3.004 -0.035 -0.906 0.256 0.441 0.317 RESID 25 (K): -1.597 -0.340 1.034 1.392 1.214 0.262 RESID 26 (V): -2.975 -0.110 -1.195 -0.558 0.919 0.277 RESID 27 (D): 4.836 0.056 1.226 1.706 -0.283 -0.529 RESID 28 (D): -5.195 -0.061 -0.916 -0.678 0.548 -0.257 RESID 29 (L): 4.523 0.371 0.847 1.197 0.553 0.918 RESID 30 (Q): 3.136 -0.264 -1.948 -0.017 -0.141 0.240 RESID 31 (K): 2.562 0.021 -0.473 -0.850 -0.606 -0.367 RESID 32 (I): 4.325 0.071 0.630 -1.337 -0.854 0.024 RESID 33 (N): -0.383 -0.128 -0.052 0.034 -0.523 -0.035 RESID 34 (G): -1.179 ----- -0.165 -0.321 ----- 0.038 RESID 35 (I): 2.616 0.083 0.311 -0.084 0.828 0.073 RESID 36 (W): -0.355 -0.085 0.274 0.176 -0.230 0.441 RESID 37 (Q): 0.853 -0.245 -0.874 1.320 1.478 0.157 RESID 38 (V): -4.918 0.456 1.046 -0.332 1.111 0.915 RESID 39 (R): 5.469 -0.122 -0.043 -1.599 -2.141 -0.002 RESID 40 (N): 4.985 0.204 -1.836 1.700 1.637 -0.365 RESID 41 (N): 6.713 -0.051 0.820 -1.389 -0.687 0.385 RESID 42 (I): 3.496 0.221 2.115 -1.547 -1.580 -0.410 RESID 43 (L): 3.686 -0.158 1.276 1.732 1.925 1.334 RESID 44 (V): -1.485 0.206 -0.793 0.684 0.340 -0.511 RESID 45 (P): ----- 0.471 0.015 -0.161 1.039 ----- RESID 46 (T): -2.806 0.158 -1.475 -1.606 0.539 -0.793 RESID 47 (D): -1.556 -0.229 -0.745 0.177 0.009 -0.272 RESID 48 (F): -2.607 -0.750 0.099 3.991 0.285 0.090 RESID 49 (T): -3.382 0.190 -2.751 -3.971 4.297 0.140 RESID 50 (W): -2.571 -0.851 0.937 2.463 0.369 -0.642 RESID 51 (V): -3.293 0.137 -0.215 -0.354 -0.180 0.243 RESID 52 (D): 1.388 0.231 0.083 0.811 0.167 -0.857 RESID 53 (N): -5.570 0.373 -1.018 -0.293 3.839 -0.516 RESID 54 (G): -0.052 ----- -0.628 1.567 ----- 0.357 RESID 55 (I): 1.829 -0.200 1.175 -0.384 1.922 0.596 RESID 56 (A): -0.445 -0.369 0.151 2.431 -0.870 0.644 RESID 57 (A): -2.690 -0.173 -0.342 -0.976 0.579 0.199 RESID 58 (D): -4.406 0.091 -0.313 -0.776 0.743 0.485 RESID 59 (D): -0.970 0.397 -3.142 -0.928 0.889 -0.577 RESID 60 (V): -2.663 0.385 -0.581 -1.565 -1.311 -0.006 RESID 61 (I): 4.490 -0.222 0.690 0.576 1.757 0.497 RESID 62 (E): 2.175 0.214 1.168 0.898 -1.299 0.922 RESID 63 (V): 2.950 0.158 -0.336 0.413 2.708 -0.085 RESID 64 (T): -2.146 -0.085 0.558 0.400 1.359 0.365 RESID 65 (S): -3.783 -0.895 -0.833 -0.621 -0.156 0.265 RESID 66 (N): -2.439 0.102 0.391 -1.790 -0.006 -0.171 RESID 67 (G): -0.225 ----- -0.811 0.503 ----- -0.104 RESID 68 (T): -0.358 -0.012 -0.188 -0.495 0.238 -0.189 RESID 69 (R): -0.733 0.405 1.146 -0.278 -0.365 0.087 RESID 70 (T): -2.128 -0.320 1.263 -0.918 0.266 -0.916 RESID 71 (S): -7.501 -0.051 ----- 0.791 -0.079 -0.081 RESID 72 (D): 0.651 -0.046 -0.378 0.442 -0.021 0.195 RESID 73 (Q): -5.177 -0.754 0.004 0.335 -3.831 0.248 RESID 74 (V): 2.125 -0.236 -0.920 -0.212 -0.764 -0.514 RESID 75 (L): -2.810 -0.301 -1.308 -0.090 -0.318 -0.387 RESID 76 (Q): -2.735 -0.001 1.300 -0.825 0.812 -0.357 RESID 77 (K): 2.001 -0.466 1.072 2.569 -0.592 0.471 RESID 78 (G): 5.713 ----- 0.891 0.499 ----- 0.372 RESID 79 (G): 0.370 ----- -0.666 -1.212 ----- 0.465 RESID 80 (Y): -1.404 0.189 0.258 0.194 -0.859 0.281 RESID 81 (F): 2.455 0.853 0.111 0.482 1.323 1.396 RESID 82 (V): -8.670 0.789 1.831 -2.118 -2.773 0.184 RESID 83 (I): -1.721 -0.054 -1.134 1.652 0.926 0.845 RESID 84 (N): -5.170 -0.085 3.387 -1.923 -0.373 -0.649 RESID 85 (P): ----- -0.022 ----- -0.222 0.956 ----- RESID 86 (N): -3.064 0.029 -0.112 -1.554 -0.894 -0.381 RESID 87 (N): 1.767 0.555 0.672 -0.702 -1.784 0.263 RESID 88 (V): -0.731 -0.106 -0.733 -0.968 -0.619 -0.203 RESID 89 (K): 0.720 -0.207 1.176 0.663 -1.278 -0.063 RESID 90 (S): -4.071 -0.073 -0.426 0.077 -0.019 -0.472 RESID 91 (V): 4.058 -0.228 -0.190 1.297 1.231 0.216 RESID 92 (G): 1.455 ----- -1.236 1.887 ----- 0.933 RESID 93 (T): 0.447 0.023 6.548 -0.786 1.341 0.048 RESID 94 (P): ----- 0.050 0.342 0.149 -0.637 ----- RESID 95 (M): 1.442 0.007 0.541 -1.632 -1.394 0.412 RESID 96 (K): 0.820 -0.672 0.983 0.004 -0.491 0.170 RESID 97 (G): 1.711 ----- -0.139 -1.224 ----- 0.548 RESID 98 (S): 2.398 0.650 2.157 1.189 2.966 0.937 RESID 99 (G): ----- ----- 0.719 0.811 ----- ----- RESID 100 (G): 0.046 ----- -0.578 0.326 ----- 0.296 RESID 101 (L): -0.784 -0.296 -0.532 -0.511 0.029 -0.716 RESID 102 (S): 1.706 -0.158 -0.078 -0.508 -0.323 -0.284 RESID 103 (W): -1.695 -0.186 -1.329 -0.078 1.404 -0.280 RESID 104 (A): -1.872 -0.269 -0.216 0.398 1.541 -0.087 RESID 105 (Q): -0.425 0.712 0.875 1.646 0.562 1.041 RESID 106 (V): 7.745 -0.013 -1.229 -0.059 -1.438 0.688 RESID 107 (N): -0.199 -0.441 -0.818 -0.697 0.860 -0.615 RESID 108 (F): 1.180 0.441 2.008 -0.775 1.749 -0.616 RESID 109 (T): -0.489 -0.261 -0.727 1.048 -0.161 -0.126 RESID 110 (T): 4.256 -0.026 1.597 1.459 -1.937 1.518 RESID 111 (G): 0.848 ----- -1.260 0.557 ----- 0.434 RESID 112 (G): -1.999 ----- 0.216 -0.865 ----- -0.148 RESID 113 (N): -1.716 0.205 1.367 0.933 -0.753 0.242 RESID 114 (V): 5.963 -0.282 0.546 0.229 3.992 0.450 RESID 115 (W): -1.174 -0.575 0.106 0.290 -1.073 0.290 RESID 116 (L): 0.991 0.233 0.851 -0.777 0.058 -0.052 RESID 117 (N): -0.300 0.752 -2.908 -1.343 0.521 1.053 RESID 118 (T): -0.515 0.366 -4.737 -2.771 0.376 -0.600 RESID 119 (T): -9.680 0.273 1.962 -1.557 1.746 -0.630 RESID 120 (S): -0.602 -0.039 0.380 -0.167 -0.711 0.590 RESID 121 (K): -2.100 -0.327 -0.084 1.668 -0.306 0.785 RESID 122 (D): -0.507 0.167 1.441 0.682 0.648 -0.167 RESID 123 (N): 3.270 0.115 -0.937 1.641 2.323 0.849 RESID 124 (L): 2.838 -0.574 -1.495 1.207 1.790 0.569 RESID 125 (L): -3.151 -0.082 -1.184 -1.119 0.170 0.673 RESID 126 (Y): -3.342 0.293 0.452 -1.012 -0.440 -0.626 RESID 127 (G): 3.188 ----- -0.666 1.664 ----- 0.014 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 118 Average Difference: 0.076 +/- 3.351 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 135 Average Difference: -0.001 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.345 ppm Count: 118 Average Difference: 0.011 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 125 Average Difference: -0.015 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 2.081 ppm Count: 112 Average Difference: -0.426 +/- 2.046 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 119 Average Difference: -0.098 +/- 0.562 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.517 0.053 RESID 2 (R): C 175.840 175.840 176.455 -0.615 RESID 2 (R): CA 56.490 56.490 56.488 0.002 RESID 2 (R): CB 31.020 31.020 30.791 0.229 RESID 3 (G): N 110.530 110.530 109.488 1.042 RESID 3 (G): C 174.000 174.000 174.464 -0.464 RESID 3 (G): CA 45.310 45.310 44.692 0.618 RESID 3 (G): H 8.400 8.400 8.654 -0.254 RESID 4 (S): N 115.580 115.580 114.891 0.689 RESID 4 (S): HA 4.470 4.470 4.384 0.086 RESID 4 (S): C 174.190 174.190 174.034 0.156 RESID 4 (S): CA 58.360 58.360 58.726 -0.366 RESID 4 (S): CB 63.590 63.590 64.013 -0.423 RESID 4 (S): H 8.240 8.240 8.163 0.077 RESID 5 (H): N 123.780 123.780 122.446 1.334 RESID 5 (H): HA 4.540 4.540 4.519 0.021 RESID 5 (H): C 174.710 174.710 174.877 -0.167 RESID 5 (H): CA 54.660 54.660 56.068 -1.408 RESID 5 (H): CB 29.550 29.550 30.915 -1.365 RESID 5 (H): H 8.450 8.450 8.394 0.056 RESID 6 (H): N 119.890 119.890 118.650 1.240 RESID 6 (H): HA 4.570 4.570 4.595 -0.025 RESID 6 (H): C 172.650 172.650 174.544 -1.894 RESID 6 (H): CA 55.410 55.410 55.387 0.023 RESID 6 (H): CB 30.950 30.950 28.695 2.255 RESID 6 (H): H 8.130 8.130 7.832 0.298 RESID 7 (H): N 128.890 128.890 123.656 5.234 RESID 7 (H): HA 4.040 4.040 4.738 -0.698 RESID 7 (H): CA 59.230 59.230 55.371 3.858 RESID 7 (H): CB 38.450 38.450 32.198 6.252 RESID 7 (H): H 8.570 8.570 8.338 0.232 RESID 8 (H): N 130.460 130.460 125.177 5.283 RESID 8 (H): HA 4.420 4.420 4.649 -0.229 RESID 8 (H): CA 54.120 54.120 55.488 -1.368 RESID 8 (H): CB 43.240 43.240 28.129 15.111 RESID 8 (H): H 7.940 7.940 8.894 -0.954 RESID 9 (H): CA 58.060 58.060 54.908 3.152 RESID 9 (H): CB 29.560 29.560 30.989 -1.429 RESID 9 (H): H 8.830 8.830 7.623 1.207 RESID 10 (H): N 123.950 123.950 118.704 5.246 RESID 10 (H): HA 3.800 3.800 4.782 -0.982 RESID 10 (H): CB 26.500 26.500 31.308 -4.808 RESID 10 (H): H 8.480 8.480 8.555 -0.075 RESID 11 (G): N 109.900 109.900 108.025 1.875 RESID 11 (G): CA 43.190 43.190 45.154 -1.964 RESID 11 (G): H 8.330 8.330 8.426 -0.096 RESID 12 (S): N 107.110 107.110 115.280 -8.170 RESID 12 (S): HA 4.450 4.450 4.506 -0.056 RESID 12 (S): C 173.400 173.400 174.304 -0.904 RESID 12 (S): CA 58.420 58.420 59.006 -0.586 RESID 12 (S): CB 64.010 64.010 63.322 0.688 RESID 12 (S): H 7.370 7.370 8.052 -0.682 RESID 13 (E): N 121.580 121.580 121.344 0.236 RESID 13 (E): HA 4.390 4.390 4.639 -0.249 RESID 13 (E): C 176.310 176.310 174.559 1.751 RESID 13 (E): CA 54.240 54.240 54.339 -0.099 RESID 13 (E): CB 30.670 30.670 30.184 0.486 RESID 13 (E): H 8.170 8.170 8.169 0.001 RESID 14 (P): HA 4.450 4.450 4.527 -0.077 RESID 14 (P): C 177.020 177.020 176.205 0.815 RESID 14 (P): CA 63.150 63.150 63.226 -0.076 RESID 14 (P): CB 32.210 32.210 32.379 -0.169 RESID 15 (T): N 114.110 114.110 113.454 0.656 RESID 15 (T): HA 4.350 4.350 4.442 -0.092 RESID 15 (T): C 174.550 174.550 174.126 0.424 RESID 15 (T): CA 62.280 62.280 61.980 0.300 RESID 15 (T): CB 70.200 70.200 69.211 0.989 RESID 15 (T): H 8.230 8.230 8.310 -0.080 RESID 16 (T): N 119.460 119.460 118.527 0.933 RESID 16 (T): HA 4.590 4.590 4.694 -0.104 RESID 16 (T): C 172.650 172.650 173.239 -0.589 RESID 16 (T): CA 60.210 60.210 59.127 1.083 RESID 16 (T): CB 69.980 69.980 69.461 0.519 RESID 16 (T): H 8.150 8.150 7.773 0.377 RESID 17 (P): HA 4.540 4.540 4.462 0.078 RESID 17 (P): CA 63.100 63.100 63.154 -0.054 RESID 17 (P): CB 32.440 32.440 32.188 0.252 RESID 18 (T): N 112.340 112.340 118.639 -6.299 RESID 18 (T): HA 4.350 4.350 4.633 -0.283 RESID 18 (T): C 174.900 174.900 174.312 0.588 RESID 18 (T): CA 62.010 62.010 62.125 -0.115 RESID 18 (T): CB 69.670 69.670 69.619 0.051 RESID 18 (T): H 8.420 8.420 8.153 0.267 RESID 19 (T): N 115.300 115.300 113.474 1.826 RESID 19 (T): HA 4.090 4.090 4.802 -0.712 RESID 19 (T): C 173.910 173.910 174.279 -0.369 RESID 19 (T): CA 63.020 63.020 61.241 1.779 RESID 19 (T): CB 69.880 69.880 68.118 1.762 RESID 19 (T): H 7.690 7.690 7.980 -0.290 RESID 20 (N): N 120.260 120.260 121.018 -0.758 RESID 20 (N): HA 4.720 4.720 4.641 0.079 RESID 20 (N): C 175.030 175.030 174.588 0.442 RESID 20 (N): CA 53.510 53.510 52.891 0.619 RESID 20 (N): CB 38.600 38.600 39.079 -0.479 RESID 20 (N): H 8.570 8.570 7.912 0.658 RESID 21 (L): N 122.510 122.510 124.020 -1.510 RESID 21 (L): HA 4.360 4.360 4.134 0.226 RESID 21 (L): C 176.750 176.750 177.089 -0.339 RESID 21 (L): CA 55.600 55.600 54.688 0.912 RESID 21 (L): CB 42.160 42.160 40.124 2.036 RESID 21 (L): H 7.910 7.910 8.395 -0.485 RESID 22 (K): N 123.610 123.610 122.525 1.085 RESID 22 (K): HA 3.810 3.810 3.849 -0.039 RESID 22 (K): C 173.740 173.740 176.047 -2.307 RESID 22 (K): CA 56.600 56.600 56.530 0.070 RESID 22 (K): CB 32.610 32.610 32.918 -0.308 RESID 22 (K): H 8.790 8.790 6.809 1.981 RESID 23 (I): N 124.910 124.910 120.172 4.738 RESID 23 (I): HA 3.960 3.960 4.154 -0.194 RESID 23 (I): C 175.290 175.290 176.014 -0.724 RESID 23 (I): CA 61.340 61.340 62.445 -1.105 RESID 23 (I): CB 39.240 39.240 39.093 0.147 RESID 23 (I): H 7.660 7.660 8.160 -0.500 RESID 24 (Y): N 129.350 129.350 127.313 2.037 RESID 24 (Y): HA 4.410 4.410 4.435 -0.025 RESID 24 (Y): C 173.860 173.860 174.923 -1.063 RESID 24 (Y): CA 56.880 56.880 56.599 0.281 RESID 24 (Y): CB 41.530 41.530 40.972 0.558 RESID 24 (Y): H 9.160 9.160 8.821 0.339 RESID 25 (K): N 120.450 120.450 120.918 -0.468 RESID 25 (K): HA 4.530 4.530 4.948 -0.418 RESID 25 (K): C 177.150 177.150 176.186 0.964 RESID 25 (K): CA 55.590 55.590 55.025 0.565 RESID 25 (K): CB 34.410 34.410 33.618 0.792 RESID 25 (K): H 8.750 8.750 8.523 0.227 RESID 26 (V): N 123.580 123.580 127.053 -3.473 RESID 26 (V): HA 4.070 4.070 4.176 -0.106 RESID 26 (V): C 175.100 175.100 176.044 -0.944 RESID 26 (V): CA 61.560 61.560 62.658 -1.098 RESID 26 (V): CB 30.310 30.310 30.177 0.133 RESID 26 (V): H 8.820 8.820 8.749 0.071 RESID 27 (D): N 130.620 130.620 125.449 5.171 RESID 27 (D): HA 4.620 4.620 4.553 0.067 RESID 27 (D): C 177.130 177.130 175.489 1.641 RESID 27 (D): CA 58.320 58.320 57.052 1.268 RESID 27 (D): CB 41.760 41.760 42.132 -0.372 RESID 27 (D): H 8.460 8.460 8.803 -0.343 RESID 28 (D): N 112.900 112.900 115.953 -3.053 RESID 28 (D): HA 4.690 4.690 4.772 -0.082 RESID 28 (D): C 173.040 173.040 174.000 -0.960 RESID 28 (D): CA 53.900 53.900 54.578 -0.678 RESID 28 (D): CB 43.550 43.550 42.946 0.604 RESID 28 (D): H 8.070 8.070 8.236 -0.166 RESID 29 (L): N 127.160 127.160 123.450 3.710 RESID 29 (L): HA 5.600 5.600 5.312 0.288 RESID 29 (L): C 174.780 174.780 174.160 0.620 RESID 29 (L): CA 54.520 54.520 53.269 1.252 RESID 29 (L): CB 46.290 46.290 45.810 0.480 RESID 29 (L): H 8.950 8.950 8.145 0.805 RESID 30 (Q): N 124.510 124.510 121.671 2.839 RESID 30 (Q): HA 4.520 4.520 4.832 -0.312 RESID 30 (Q): C 172.450 172.450 174.557 -2.107 RESID 30 (Q): CA 54.070 54.070 54.102 -0.032 RESID 30 (Q): CB 32.960 32.960 33.040 -0.080 RESID 30 (Q): H 8.730 8.730 8.496 0.234 RESID 31 (K): N 125.880 125.880 122.655 3.225 RESID 31 (K): HA 3.810 3.810 3.568 0.242 RESID 31 (K): C 174.780 174.780 175.360 -0.580 RESID 31 (K): CA 54.820 54.820 55.776 -0.956 RESID 31 (K): CB 30.400 30.400 30.727 -0.327 RESID 31 (K): H 8.230 8.230 8.438 -0.208 RESID 32 (I): N 129.880 129.880 124.507 5.373 RESID 32 (I): HA 3.960 3.960 3.975 -0.015 RESID 32 (I): C 176.000 176.000 175.484 0.516 RESID 32 (I): CA 58.680 58.680 60.160 -1.480 RESID 32 (I): CB 38.260 38.260 39.798 -1.538 RESID 32 (I): H 8.320 8.320 8.257 0.063 RESID 33 (N): N 125.870 125.870 125.886 -0.016 RESID 33 (N): HA 4.250 4.250 4.386 -0.136 RESID 33 (N): C 175.150 175.150 175.303 -0.153 RESID 33 (N): CA 53.940 53.940 53.888 0.052 RESID 33 (N): CB 37.290 37.290 37.381 -0.091 RESID 33 (N): H 9.200 9.200 9.354 -0.154 RESID 34 (G): N 101.690 101.690 102.593 -0.903 RESID 34 (G): C 173.190 173.190 173.636 -0.446 RESID 34 (G): CA 45.130 45.130 45.185 -0.055 RESID 34 (G): H 8.270 8.270 8.455 -0.185 RESID 35 (I): N 119.020 119.020 115.966 3.054 RESID 35 (I): HA 4.360 4.360 4.303 0.057 RESID 35 (I): C 175.310 175.310 175.215 0.095 RESID 35 (I): CA 58.830 58.830 58.966 -0.136 RESID 35 (I): CB 41.420 41.420 40.686 0.734 RESID 35 (I): H 7.400 7.400 7.329 0.071 RESID 36 (W): N 126.170 126.170 126.351 -0.181 RESID 36 (W): HA 4.520 4.520 4.561 -0.041 RESID 36 (W): C 176.300 176.300 175.905 0.395 RESID 36 (W): CA 58.320 58.320 58.338 -0.018 RESID 36 (W): CB 29.520 29.520 29.787 -0.267 RESID 36 (W): H 8.880 8.880 8.522 0.358 RESID 37 (Q): N 123.140 123.140 122.715 0.425 RESID 37 (Q): HA 5.280 5.280 5.527 -0.247 RESID 37 (Q): C 173.780 173.780 174.585 -0.805 RESID 37 (Q): CA 55.150 55.150 53.894 1.256 RESID 37 (Q): CB 34.730 34.730 33.044 1.687 RESID 37 (Q): H 9.370 9.370 9.221 0.149 RESID 38 (V): N 118.650 118.650 123.844 -5.194 RESID 38 (V): HA 4.830 4.830 4.346 0.484 RESID 38 (V): C 175.820 175.820 174.943 0.877 RESID 38 (V): CA 60.830 60.830 60.281 0.549 RESID 38 (V): CB 35.390 35.390 34.285 1.105 RESID 38 (V): H 10.060 10.060 9.109 0.951 RESID 39 (R): N 127.970 127.970 122.541 5.429 RESID 39 (R): HA 4.510 4.510 4.705 -0.195 RESID 39 (R): C 173.890 173.890 174.001 -0.111 RESID 39 (R): CA 53.810 53.810 55.528 -1.718 RESID 39 (R): CB 32.780 32.780 34.903 -2.123 RESID 39 (R): H 8.590 8.590 8.562 0.028 RESID 40 (N): N 124.980 124.980 121.290 3.690 RESID 40 (N): HA 5.480 5.480 5.292 0.188 RESID 40 (N): C 173.600 173.600 175.213 -1.613 RESID 40 (N): CA 53.130 53.130 52.042 1.088 RESID 40 (N): CB 42.890 42.890 41.022 1.869 RESID 40 (N): H 8.050 8.050 8.496 -0.446 RESID 41 (N): N 125.110 125.110 118.360 6.750 RESID 41 (N): HA 4.570 4.570 4.637 -0.067 RESID 41 (N): C 176.620 176.620 175.871 0.749 RESID 41 (N): CA 54.320 54.320 55.705 -1.385 RESID 41 (N): CB 37.660 37.660 38.354 -0.694 RESID 41 (N): H 9.970 9.970 9.518 0.452 RESID 42 (I): N 122.320 122.320 117.996 4.324 RESID 42 (I): HA 4.090 4.090 3.843 0.247 RESID 42 (I): C 178.500 178.500 176.230 2.270 RESID 42 (I): CA 62.650 62.650 63.500 -0.850 RESID 42 (I): CB 36.470 36.470 38.161 -1.691 RESID 42 (I): H 7.590 7.590 7.788 -0.198 RESID 43 (L): N 119.700 119.700 115.118 4.582 RESID 43 (L): HA 4.400 4.400 4.513 -0.113 RESID 43 (L): C 177.460 177.460 176.023 1.437 RESID 43 (L): CA 56.470 56.470 54.090 2.380 RESID 43 (L): CB 43.510 43.510 41.452 2.058 RESID 43 (L): H 9.020 9.020 7.639 1.381 RESID 44 (V): N 115.440 115.440 117.008 -1.568 RESID 44 (V): HA 4.850 4.850 4.623 0.227 RESID 44 (V): C 172.540 172.540 173.353 -0.813 RESID 44 (V): CA 59.450 59.450 58.685 0.765 RESID 44 (V): CB 31.060 31.060 30.692 0.368 RESID 44 (V): H 7.760 7.760 8.166 -0.406 RESID 45 (P): HA 4.790 4.790 4.306 0.484 RESID 45 (P): C 176.850 176.850 176.544 0.306 RESID 45 (P): CA 64.670 64.670 65.790 -1.120 RESID 45 (P): CB 33.310 33.310 32.238 1.072 RESID 46 (T): N 108.030 108.030 110.679 -2.649 RESID 46 (T): HA 4.510 4.510 4.359 0.151 RESID 46 (T): C 171.200 171.200 172.807 -1.607 RESID 46 (T): CA 60.220 60.220 61.682 -1.462 RESID 46 (T): CB 70.000 70.000 69.217 0.783 RESID 46 (T): H 7.180 7.180 7.748 -0.568 RESID 47 (D): N 118.480 118.480 121.389 -2.909 RESID 47 (D): HA 4.120 4.120 4.386 -0.266 RESID 47 (D): C 173.890 173.890 174.693 -0.803 RESID 47 (D): CA 55.230 55.230 55.127 0.103 RESID 47 (D): CB 39.680 39.680 39.785 -0.105 RESID 47 (D): H 8.260 8.260 8.578 -0.318 RESID 48 (F): N 117.980 117.980 120.670 -2.690 RESID 48 (F): HA 3.990 3.990 4.789 -0.799 RESID 48 (F): C 176.880 176.880 176.789 0.091 RESID 48 (F): CA 59.790 59.790 55.458 4.332 RESID 48 (F): CB 39.890 39.890 39.398 0.492 RESID 48 (F): H 8.050 8.050 8.055 -0.005 RESID 49 (T): N 121.120 121.120 124.689 -3.569 RESID 49 (T): HA 4.110 4.110 3.928 0.182 RESID 49 (T): C 172.950 172.950 175.986 -3.036 RESID 49 (T): CA 59.590 59.590 63.297 -3.707 RESID 49 (T): CB 71.770 71.770 67.969 3.801 RESID 49 (T): H 8.620 8.620 8.469 0.151 RESID 50 (W): N 123.660 123.660 126.521 -2.861 RESID 50 (W): HA 3.700 3.700 4.622 -0.922 RESID 50 (W): C 179.180 179.180 178.532 0.648 RESID 50 (W): CA 60.440 60.440 58.246 2.194 RESID 50 (W): CB 28.890 28.890 28.604 0.286 RESID 50 (W): H 7.800 7.800 8.732 -0.932 RESID 51 (V): N 114.510 114.510 117.230 -2.720 RESID 51 (V): HA 3.940 3.940 3.926 0.014 RESID 51 (V): C 176.530 176.530 176.779 -0.249 RESID 51 (V): CA 65.080 65.080 64.971 0.109 RESID 51 (V): CB 31.600 31.600 31.983 -0.383 RESID 51 (V): H 7.870 7.870 7.598 0.272 RESID 52 (D): N 115.610 115.610 114.558 1.052 RESID 52 (D): HA 5.010 5.010 4.805 0.205 RESID 52 (D): C 176.580 176.580 176.555 0.025 RESID 52 (D): CA 55.800 55.800 54.820 0.980 RESID 52 (D): CB 42.060 42.060 42.024 0.036 RESID 52 (D): H 7.060 7.060 7.979 -0.919 RESID 53 (N): N 113.040 113.040 118.634 -5.594 RESID 53 (N): HA 5.310 5.310 4.929 0.381 RESID 53 (N): C 173.580 173.580 174.679 -1.099 RESID 53 (N): CA 53.600 53.600 53.883 -0.283 RESID 53 (N): CB 43.410 43.410 39.618 3.792 RESID 53 (N): H 7.810 7.810 8.362 -0.552 RESID 54 (G): N 106.530 106.530 106.434 0.096 RESID 54 (G): C 172.380 172.380 172.571 -0.191 RESID 54 (G): CA 45.590 45.590 43.966 1.624 RESID 54 (G): H 7.930 7.930 7.564 0.366 RESID 55 (I): N 123.850 123.850 120.653 3.197 RESID 55 (I): HA 3.790 3.790 4.049 -0.259 RESID 55 (I): C 175.660 175.660 174.505 1.155 RESID 55 (I): CA 60.120 60.120 60.125 -0.005 RESID 55 (I): CB 41.400 41.400 39.812 1.588 RESID 55 (I): H 8.220 8.220 7.519 0.701 RESID 56 (A): N 131.750 131.750 132.155 -0.405 RESID 56 (A): HA 4.300 4.300 4.616 -0.316 RESID 56 (A): C 178.060 178.060 177.996 0.064 RESID 56 (A): CA 53.450 53.450 50.995 2.455 RESID 56 (A): CB 16.860 16.860 17.700 -0.840 RESID 56 (A): H 9.150 9.150 8.520 0.630 RESID 57 (A): N 126.710 126.710 129.563 -2.853 RESID 57 (A): HA 3.630 3.630 3.762 -0.132 RESID 57 (A): C 179.270 179.270 179.725 -0.455 RESID 57 (A): CA 54.150 54.150 55.129 -0.979 RESID 57 (A): CB 18.810 18.810 18.205 0.605 RESID 57 (A): H 8.680 8.680 8.505 0.175 RESID 58 (D): N 113.610 113.610 117.659 -4.049 RESID 58 (D): HA 4.490 4.490 4.395 0.095 RESID 58 (D): C 177.150 177.150 177.864 -0.714 RESID 58 (D): CA 55.870 55.870 56.780 -0.910 RESID 58 (D): CB 41.080 41.080 40.837 0.243 RESID 58 (D): H 8.550 8.550 8.101 0.449 RESID 59 (D): N 117.640 117.640 116.909 0.731 RESID 59 (D): HA 5.100 5.100 4.598 0.502 RESID 59 (D): C 174.140 174.140 177.336 -3.196 RESID 59 (D): CA 55.140 55.140 55.940 -0.799 RESID 59 (D): CB 42.180 42.180 41.266 0.914 RESID 59 (D): H 8.020 8.020 8.699 -0.679 RESID 60 (V): N 111.100 111.100 113.590 -2.490 RESID 60 (V): HA 5.180 5.180 4.772 0.408 RESID 60 (V): C 174.650 174.650 175.294 -0.644 RESID 60 (V): CA 58.450 58.450 59.785 -1.335 RESID 60 (V): CB 32.910 32.910 34.440 -1.530 RESID 60 (V): H 7.560 7.560 7.541 0.019 RESID 61 (I): N 121.460 121.460 117.045 4.415 RESID 61 (I): HA 4.380 4.380 4.616 -0.236 RESID 61 (I): C 175.710 175.710 175.051 0.659 RESID 61 (I): CA 60.090 60.090 59.473 0.617 RESID 61 (I): CB 41.480 41.480 39.806 1.674 RESID 61 (I): H 9.270 9.270 8.890 0.380 RESID 62 (E): N 128.490 128.490 127.062 1.428 RESID 62 (E): HA 4.640 4.640 4.454 0.186 RESID 62 (E): C 176.780 176.780 175.493 1.287 RESID 62 (E): CA 57.510 57.510 56.739 0.771 RESID 62 (E): CB 28.230 28.230 29.401 -1.171 RESID 62 (E): H 9.620 9.620 8.760 0.860 RESID 63 (V): N 119.970 119.970 117.103 2.867 RESID 63 (V): HA 5.400 5.400 5.309 0.091 RESID 63 (V): C 176.200 176.200 176.710 -0.510 RESID 63 (V): CA 58.650 58.650 58.418 0.232 RESID 63 (V): CB 37.770 37.770 34.402 3.368 RESID 63 (V): H 8.070 8.070 8.133 -0.062 RESID 64 (T): N 110.100 110.100 110.974 -0.874 RESID 64 (T): HA 4.570 4.570 4.595 -0.025 RESID 64 (T): C 176.510 176.510 175.628 0.882 RESID 64 (T): CA 60.820 60.820 60.324 0.496 RESID 64 (T): CB 71.530 71.530 70.847 0.683 RESID 64 (T): H 8.710 8.710 8.167 0.543 RESID 65 (S): N 113.360 113.360 118.346 -4.986 RESID 65 (S): HA 2.740 2.740 3.179 -0.439 RESID 65 (S): C 174.300 174.300 175.089 -0.789 RESID 65 (S): CA 60.740 60.740 60.732 0.008 RESID 65 (S): CB 62.190 62.190 62.626 -0.436 RESID 65 (S): H 8.870 8.870 8.939 -0.069 RESID 66 (N): N 115.500 115.500 116.882 -1.382 RESID 66 (N): HA 4.720 4.720 4.614 0.106 RESID 66 (N): C 176.610 176.610 175.889 0.721 RESID 66 (N): CA 51.840 51.840 53.856 -2.016 RESID 66 (N): CB 38.830 38.830 39.018 -0.188 RESID 66 (N): H 7.370 7.370 7.415 -0.045 RESID 67 (G): N 108.580 108.580 107.883 0.697 RESID 67 (G): C 173.180 173.180 174.195 -1.015 RESID 67 (G): CA 45.540 45.540 44.954 0.586 RESID 67 (G): H 8.210 8.210 8.277 -0.067 RESID 68 (T): N 117.050 117.050 117.378 -0.328 RESID 68 (T): HA 4.150 4.150 4.040 0.110 RESID 68 (T): C 174.050 174.050 174.122 -0.072 RESID 68 (T): CA 62.760 62.760 63.104 -0.344 RESID 68 (T): CB 69.380 69.380 69.296 0.084 RESID 68 (T): H 7.410 7.410 7.572 -0.162 RESID 69 (R): N 126.830 126.830 127.874 -1.044 RESID 69 (R): HA 4.560 4.560 4.215 0.345 RESID 69 (R): C 177.270 177.270 176.327 0.943 RESID 69 (R): CA 57.350 57.350 57.090 0.260 RESID 69 (R): CB 30.630 30.630 30.873 -0.243 RESID 69 (R): H 8.840 8.840 8.711 0.129 RESID 70 (T): N 116.650 116.650 117.966 -1.316 RESID 70 (T): HA 4.430 4.430 4.048 0.382 RESID 70 (T): C 175.990 175.990 173.881 2.109 RESID 70 (T): CA 61.010 61.010 63.531 -2.521 RESID 70 (T): CB 68.980 68.980 67.939 1.041 RESID 70 (T): H 7.630 7.630 8.480 -0.850 RESID 71 (S): N 109.900 109.900 121.881 -11.981 RESID 71 (S): HA 4.320 4.320 4.403 -0.083 RESID 71 (S): CA 60.500 60.500 60.187 0.313 RESID 71 (S): CB 63.200 63.200 63.839 -0.639 RESID 71 (S): H 8.330 8.330 8.606 -0.276 RESID 72 (D): N 118.010 118.010 119.981 -1.971 RESID 72 (D): HA 4.470 4.470 4.658 -0.188 RESID 72 (D): C 175.750 175.750 176.310 -0.560 RESID 72 (D): CA 55.190 55.190 54.256 0.934 RESID 72 (D): CB 40.340 40.340 40.741 -0.401 RESID 72 (D): H 8.440 8.440 8.028 0.412 RESID 73 (Q): N 113.130 113.130 115.277 -2.147 RESID 73 (Q): HA 3.670 3.670 3.929 -0.259 RESID 73 (Q): C 174.180 174.180 174.312 -0.132 RESID 73 (Q): CA 55.510 55.510 57.072 -1.562 RESID 73 (Q): CB 27.660 27.660 28.052 -0.392 RESID 73 (Q): H 7.670 7.670 8.555 -0.885 RESID 74 (V): N 121.780 121.780 116.272 5.508 RESID 74 (V): HA 4.020 4.020 4.276 -0.256 RESID 74 (V): C 174.740 174.740 174.873 -0.133 RESID 74 (V): CA 61.210 61.210 61.098 0.112 RESID 74 (V): CB 32.290 32.290 33.823 -1.533 RESID 74 (V): H 7.790 7.790 7.787 0.003 RESID 75 (L): N 125.800 125.800 129.377 -3.577 RESID 75 (L): HA 4.090 4.090 4.334 -0.244 RESID 75 (L): C 174.590 174.590 176.117 -1.527 RESID 75 (L): CA 55.410 55.410 56.002 -0.592 RESID 75 (L): CB 42.330 42.330 42.600 -0.270 RESID 75 (L): H 8.020 8.020 8.370 -0.350 RESID 76 (Q): N 117.490 117.490 120.281 -2.791 RESID 76 (Q): HA 4.380 4.380 4.354 0.026 RESID 76 (Q): C 175.050 175.050 173.718 1.332 RESID 76 (Q): CA 53.600 53.600 53.905 -0.305 RESID 76 (Q): CB 33.120 33.120 32.407 0.713 RESID 76 (Q): H 8.090 8.090 8.308 -0.218 RESID 77 (K): N 123.330 123.330 120.558 2.772 RESID 77 (K): HA 3.770 3.770 4.260 -0.490 RESID 77 (K): C 177.540 177.540 176.880 0.660 RESID 77 (K): CA 58.840 58.840 56.001 2.839 RESID 77 (K): CB 32.130 32.130 32.574 -0.444 RESID 77 (K): H 8.870 8.870 8.271 0.599 RESID 78 (G): N 116.160 116.160 108.866 7.294 RESID 78 (G): C 174.250 174.250 173.453 0.797 RESID 78 (G): CA 45.260 45.260 44.807 0.453 RESID 78 (G): H 9.060 9.060 8.565 0.495 RESID 79 (G): N 108.190 108.190 108.181 0.009 RESID 79 (G): C 171.140 171.140 171.921 -0.781 RESID 79 (G): CA 43.680 43.680 45.028 -1.348 RESID 79 (G): H 8.110 8.110 7.701 0.409 RESID 80 (Y): N 116.010 116.010 116.668 -0.658 RESID 80 (Y): HA 5.600 5.600 5.461 0.139 RESID 80 (Y): C 174.890 174.890 173.953 0.937 RESID 80 (Y): CA 56.970 56.970 55.573 1.397 RESID 80 (Y): CB 42.280 42.280 41.867 0.413 RESID 80 (Y): H 8.470 8.470 7.819 0.651 RESID 81 (F): N 115.770 115.770 112.524 3.246 RESID 81 (F): HA 5.880 5.880 5.020 0.860 RESID 81 (F): C 173.010 173.010 172.917 0.093 RESID 81 (F): CA 56.340 56.340 55.838 0.502 RESID 81 (F): CB 42.130 42.130 41.027 1.103 RESID 81 (F): H 9.680 9.680 7.999 1.681 RESID 82 (V): N 110.500 110.500 119.351 -8.851 RESID 82 (V): HA 5.060 5.060 4.306 0.754 RESID 82 (V): C 176.210 176.210 174.422 1.788 RESID 82 (V): CA 58.540 58.540 60.825 -2.284 RESID 82 (V): CB 33.400 33.400 36.091 -2.691 RESID 82 (V): H 9.010 9.010 8.850 0.160 RESID 83 (I): N 125.530 125.530 126.820 -1.290 RESID 83 (I): HA 4.030 4.030 4.093 -0.063 RESID 83 (I): C 174.020 174.020 175.027 -1.007 RESID 83 (I): CA 61.270 61.270 59.566 1.704 RESID 83 (I): CB 38.220 38.220 36.902 1.318 RESID 83 (I): H 9.480 9.480 8.713 0.767 RESID 84 (N): N 121.670 121.670 127.377 -5.707 RESID 84 (N): HA 4.580 4.580 4.636 -0.056 RESID 84 (N): C 178.640 178.640 174.631 4.009 RESID 84 (N): CA 50.570 50.570 52.551 -1.981 RESID 84 (N): CB 39.030 39.030 39.712 -0.682 RESID 84 (N): H 7.860 7.860 8.323 -0.463 RESID 85 (P): HA 4.140 4.140 4.213 -0.073 RESID 85 (P): CA 64.960 64.960 65.133 -0.173 RESID 85 (P): CB 32.810 32.810 31.991 0.819 RESID 86 (N): N 112.680 112.680 115.531 -2.851 RESID 86 (N): HA 4.490 4.490 4.467 0.023 RESID 86 (N): C 175.950 175.950 175.908 0.042 RESID 86 (N): CA 54.510 54.510 55.697 -1.187 RESID 86 (N): CB 37.520 37.520 38.440 -0.920 RESID 86 (N): H 7.970 7.970 8.183 -0.213 RESID 87 (N): N 118.580 118.580 116.030 2.550 RESID 87 (N): HA 5.240 5.240 4.676 0.564 RESID 87 (N): C 174.410 174.410 173.854 0.556 RESID 87 (N): CA 52.740 52.740 53.865 -1.125 RESID 87 (N): CB 37.350 37.350 38.563 -1.213 RESID 87 (N): H 7.990 7.990 7.420 0.570 RESID 88 (V): N 119.000 119.000 118.955 0.045 RESID 88 (V): HA 3.930 3.930 3.981 -0.051 RESID 88 (V): C 174.950 174.950 175.950 -1.000 RESID 88 (V): CA 61.720 61.720 62.200 -0.479 RESID 88 (V): CB 31.930 31.930 32.515 -0.585 RESID 88 (V): H 6.950 6.950 7.033 -0.083 RESID 89 (K): N 128.060 128.060 127.684 0.376 RESID 89 (K): HA 4.120 4.120 4.323 -0.203 RESID 89 (K): C 177.740 177.740 176.713 1.027 RESID 89 (K): CA 57.840 57.840 57.151 0.689 RESID 89 (K): CB 32.230 32.230 33.532 -1.302 RESID 89 (K): H 9.020 9.020 9.102 -0.082 RESID 90 (S): N 108.120 108.120 112.059 -3.939 RESID 90 (S): HA 4.380 4.380 4.428 -0.048 RESID 90 (S): C 171.840 171.840 172.237 -0.397 RESID 90 (S): CA 58.100 58.100 57.986 0.114 RESID 90 (S): CB 64.410 64.410 64.528 -0.118 RESID 90 (S): H 7.360 7.360 7.863 -0.503 RESID 91 (V): N 121.340 121.340 119.072 2.268 RESID 91 (V): HA 4.200 4.200 4.457 -0.257 RESID 91 (V): C 175.370 175.370 175.577 -0.207 RESID 91 (V): CA 62.370 62.370 60.436 1.934 RESID 91 (V): CB 34.580 34.580 32.181 2.399 RESID 91 (V): H 8.440 8.440 8.228 0.212 RESID 92 (G): N 114.060 114.060 113.639 0.421 RESID 92 (G): C 172.440 172.440 173.761 -1.321 RESID 92 (G): CA 44.790 44.790 43.333 1.457 RESID 92 (G): H 8.460 8.460 8.092 0.368 RESID 93 (T): N 115.520 115.520 115.545 -0.025 RESID 93 (T): HA 4.400 4.400 4.409 -0.009 RESID 93 (T): C 180.580 180.580 173.976 6.604 RESID 93 (T): CA 61.190 61.190 62.139 -0.949 RESID 93 (T): CB 70.020 70.020 69.524 0.496 RESID 93 (T): H 8.240 8.240 8.284 -0.044 RESID 94 (P): HA 4.890 4.890 4.939 -0.049 RESID 94 (P): C 176.340 176.340 176.000 0.340 RESID 94 (P): CA 62.680 62.680 62.696 -0.016 RESID 94 (P): CB 32.460 32.460 33.190 -0.730 RESID 95 (M): N 121.390 121.390 119.911 1.479 RESID 95 (M): HA 4.850 4.850 4.867 -0.017 RESID 95 (M): C 175.410 175.410 174.958 0.452 RESID 95 (M): CA 53.500 53.500 55.350 -1.850 RESID 95 (M): CB 35.850 35.850 37.161 -1.312 RESID 95 (M): H 9.590 9.590 9.150 0.440 RESID 96 (K): N 124.570 124.570 123.628 0.942 RESID 96 (K): HA 4.530 4.530 5.094 -0.564 RESID 96 (K): C 177.480 177.480 176.609 0.871 RESID 96 (K): CA 56.940 56.940 56.861 0.079 RESID 96 (K): CB 32.360 32.360 32.801 -0.441 RESID 96 (K): H 8.690 8.690 8.549 0.141 RESID 97 (G): N 113.590 113.590 111.990 1.600 RESID 97 (G): C 173.930 173.930 174.139 -0.209 RESID 97 (G): CA 44.900 44.900 46.247 -1.347 RESID 97 (G): H 8.830 8.830 8.292 0.538 RESID 98 (S): N 122.450 122.450 119.784 2.666 RESID 98 (S): HA 4.250 4.250 3.660 0.590 RESID 98 (S): C 176.210 176.210 174.178 2.032 RESID 98 (S): CA 60.260 60.260 59.310 0.950 RESID 98 (S): CB 62.840 62.840 59.929 2.911 RESID 98 (S): H 8.700 8.700 7.737 0.963 RESID 99 (G): C 174.900 174.900 173.911 0.989 RESID 99 (G): CA 45.980 45.980 45.467 0.513 RESID 100 (G): N 107.440 107.440 107.462 -0.022 RESID 100 (G): C 173.860 173.860 174.461 -0.601 RESID 100 (G): CA 45.530 45.530 44.961 0.569 RESID 100 (G): H 8.450 8.450 8.304 0.146 RESID 101 (L): N 120.440 120.440 119.872 0.568 RESID 101 (L): HA 4.270 4.270 4.726 -0.456 RESID 101 (L): C 175.930 175.930 176.478 -0.548 RESID 101 (L): CA 53.900 53.900 54.738 -0.838 RESID 101 (L): CB 42.700 42.700 42.402 0.298 RESID 101 (L): H 7.210 7.210 8.061 -0.851 RESID 102 (S): N 115.610 115.610 114.241 1.369 RESID 102 (S): HA 4.860 4.860 5.174 -0.314 RESID 102 (S): C 172.650 172.650 172.925 -0.275 RESID 102 (S): CA 58.380 58.380 58.266 0.114 RESID 102 (S): CB 63.830 63.830 63.883 -0.053 RESID 102 (S): H 7.980 7.980 8.164 -0.184 RESID 103 (W): N 124.520 124.520 125.686 -1.166 RESID 103 (W): HA 5.240 5.240 5.370 -0.130 RESID 103 (W): C 174.480 174.480 175.839 -1.359 RESID 103 (W): CA 55.600 55.600 55.656 -0.056 RESID 103 (W): CB 32.700 32.700 31.289 1.411 RESID 103 (W): H 9.080 9.080 9.405 -0.325 RESID 104 (A): N 124.210 124.210 126.199 -1.989 RESID 104 (A): HA 4.930 4.930 5.166 -0.236 RESID 104 (A): C 175.360 175.360 175.626 -0.266 RESID 104 (A): CA 50.220 50.220 49.897 0.323 RESID 104 (A): CB 23.410 23.410 21.748 1.662 RESID 104 (A): H 9.540 9.540 9.643 -0.103 RESID 105 (Q): N 121.640 121.640 122.071 -0.431 RESID 105 (Q): HA 3.520 3.520 2.814 0.706 RESID 105 (Q): C 175.060 175.060 174.120 0.940 RESID 105 (Q): CA 55.990 55.990 54.514 1.476 RESID 105 (Q): CB 28.440 28.440 27.866 0.574 RESID 105 (Q): H 8.650 8.650 7.660 0.990 RESID 106 (V): N 134.440 134.440 126.724 7.716 RESID 106 (V): HA 4.170 4.170 4.199 -0.029 RESID 106 (V): C 173.430 173.430 174.685 -1.255 RESID 106 (V): CA 61.400 61.400 61.823 -0.423 RESID 106 (V): CB 32.650 32.650 34.208 -1.558 RESID 106 (V): H 9.640 9.640 8.963 0.677 RESID 107 (N): N 124.880 124.880 125.411 -0.531 RESID 107 (N): HA 5.000 5.000 5.576 -0.576 RESID 107 (N): C 173.740 173.740 174.698 -0.958 RESID 107 (N): CA 52.670 52.670 53.331 -0.661 RESID 107 (N): CB 40.070 40.070 39.054 1.016 RESID 107 (N): H 8.370 8.370 8.851 -0.480 RESID 108 (F): N 125.800 125.800 123.644 2.156 RESID 108 (F): HA 5.640 5.640 5.040 0.600 RESID 108 (F): C 178.770 178.770 177.177 1.593 RESID 108 (F): CA 56.390 56.390 56.958 -0.568 RESID 108 (F): CB 42.970 42.970 40.687 2.283 RESID 108 (F): H 8.960 8.960 9.565 -0.605 RESID 109 (T): N 117.360 117.360 116.215 1.145 RESID 109 (T): HA 3.790 3.790 4.006 -0.216 RESID 109 (T): C 175.700 175.700 176.016 -0.316 RESID 109 (T): CA 67.820 67.820 66.605 1.215 RESID 109 (T): CB 68.940 68.940 69.025 -0.085 RESID 109 (T): H 9.240 9.240 8.913 0.327 RESID 110 (T): N 118.050 118.050 114.118 3.932 RESID 110 (T): HA 4.340 4.340 4.354 -0.014 RESID 110 (T): C 177.840 177.840 175.630 2.210 RESID 110 (T): CA 65.770 65.770 64.705 1.065 RESID 110 (T): CB 67.450 67.450 69.081 -1.631 RESID 110 (T): H 9.380 9.380 8.195 1.185 RESID 111 (G): N 108.830 108.830 107.233 1.597 RESID 111 (G): C 173.940 173.940 175.035 -1.095 RESID 111 (G): CA 45.890 45.890 45.107 0.783 RESID 111 (G): H 9.040 9.040 8.906 0.134 RESID 112 (G): N 108.120 108.120 110.234 -2.114 RESID 112 (G): C 174.320 174.320 173.861 0.459 RESID 112 (G): CA 45.390 45.390 45.916 -0.526 RESID 112 (G): H 7.640 7.640 7.930 -0.290 RESID 113 (N): N 121.330 121.330 123.312 -1.982 RESID 113 (N): HA 5.290 5.290 5.028 0.262 RESID 113 (N): C 175.370 175.370 174.769 0.601 RESID 113 (N): CA 53.400 53.400 52.871 0.529 RESID 113 (N): CB 39.290 39.290 39.649 -0.359 RESID 113 (N): H 8.430 8.430 8.225 0.205 RESID 114 (V): N 126.640 126.640 121.300 5.340 RESID 114 (V): HA 4.350 4.350 4.538 -0.188 RESID 114 (V): C 175.300 175.300 174.513 0.787 RESID 114 (V): CA 61.610 61.610 61.296 0.314 RESID 114 (V): CB 37.570 37.570 33.885 3.685 RESID 114 (V): H 9.310 9.310 8.855 0.455 RESID 115 (W): N 127.620 127.620 128.686 -1.066 RESID 115 (W): HA 5.280 5.280 5.808 -0.528 RESID 115 (W): C 176.020 176.020 175.696 0.324 RESID 115 (W): CA 57.270 57.270 56.926 0.344 RESID 115 (W): CB 30.370 30.370 31.449 -1.079 RESID 115 (W): H 8.960 8.960 8.637 0.323 RESID 116 (L): N 120.190 120.190 119.327 0.863 RESID 116 (L): HA 5.420 5.420 5.254 0.166 RESID 116 (L): C 176.020 176.020 175.142 0.878 RESID 116 (L): CA 53.430 53.430 54.260 -0.830 RESID 116 (L): CB 47.790 47.790 47.813 -0.023 RESID 116 (L): H 8.990 8.990 8.952 0.038 RESID 117 (N): N 122.690 122.690 122.415 0.275 RESID 117 (N): HA 4.780 4.780 4.043 0.737 RESID 117 (N): C 172.110 172.110 174.868 -2.758 RESID 117 (N): CA 52.030 52.030 53.312 -1.282 RESID 117 (N): CB 37.670 37.670 37.215 0.455 RESID 117 (N): H 9.480 9.480 8.408 1.072 RESID 118 (T): N 118.760 118.760 119.232 -0.472 RESID 118 (T): HA 4.620 4.620 4.262 0.358 RESID 118 (T): C 171.210 171.210 175.997 -4.787 RESID 118 (T): CA 60.300 60.300 62.680 -2.380 RESID 118 (T): CB 68.990 68.990 68.466 0.524 RESID 118 (T): H 7.690 7.690 8.312 -0.622 RESID 119 (T): N 107.870 107.870 116.411 -8.541 RESID 119 (T): HA 4.520 4.520 4.225 0.295 RESID 119 (T): C 175.300 175.300 173.846 1.454 RESID 119 (T): CA 61.620 61.620 63.136 -1.516 RESID 119 (T): CB 70.030 70.030 67.413 2.616 RESID 119 (T): H 7.170 7.170 7.818 -0.648 RESID 120 (S): N 113.350 113.350 115.290 -1.940 RESID 120 (S): HA 4.500 4.500 4.529 -0.029 RESID 120 (S): C 173.070 173.070 172.935 0.135 RESID 120 (S): CA 57.940 57.940 57.938 0.002 RESID 120 (S): CB 64.760 64.760 65.413 -0.653 RESID 120 (S): H 7.780 7.780 7.575 0.205 RESID 121 (K): N 122.310 122.310 123.857 -1.547 RESID 121 (K): HA 3.810 3.810 4.078 -0.268 RESID 121 (K): C 176.940 176.940 177.136 -0.196 RESID 121 (K): CA 60.990 60.990 59.071 1.919 RESID 121 (K): CB 32.330 32.330 32.633 -0.303 RESID 121 (K): H 9.270 9.270 8.696 0.574 RESID 122 (D): N 117.930 117.930 117.220 0.710 RESID 122 (D): HA 4.650 4.650 4.447 0.203 RESID 122 (D): C 179.240 179.240 177.876 1.364 RESID 122 (D): CA 57.300 57.300 56.031 1.269 RESID 122 (D): CB 40.440 40.440 39.676 0.764 RESID 122 (D): H 8.490 8.490 8.691 -0.201 RESID 123 (N): N 121.460 121.460 118.759 2.701 RESID 123 (N): HA 4.500 4.500 4.362 0.138 RESID 123 (N): C 175.710 175.710 176.808 -1.098 RESID 123 (N): CA 57.810 57.810 56.241 1.569 RESID 123 (N): CB 40.880 40.880 38.576 2.304 RESID 123 (N): H 8.300 8.300 7.992 0.308 RESID 124 (L): N 122.160 122.160 119.651 2.509 RESID 124 (L): HA 3.990 3.990 4.585 -0.595 RESID 124 (L): C 178.060 178.060 179.629 -1.569 RESID 124 (L): CA 58.290 58.290 57.104 1.186 RESID 124 (L): CB 42.380 42.380 40.593 1.787 RESID 124 (L): H 8.080 8.080 7.513 0.567 RESID 125 (L): N 113.300 113.300 116.440 -3.140 RESID 125 (L): HA 4.000 4.000 4.070 -0.070 RESID 125 (L): C 178.380 178.380 179.547 -1.167 RESID 125 (L): CA 57.410 57.410 58.565 -1.155 RESID 125 (L): CB 42.150 42.150 41.956 0.194 RESID 125 (L): H 8.280 8.280 7.627 0.653 RESID 126 (Y): N 112.130 112.130 115.569 -3.439 RESID 126 (Y): HA 4.880 4.880 4.585 0.295 RESID 126 (Y): C 176.940 176.940 176.411 0.529 RESID 126 (Y): CA 57.910 57.910 59.107 -1.197 RESID 126 (Y): CB 40.420 40.420 40.809 -0.389 RESID 126 (Y): H 7.800 7.800 8.432 -0.632 RESID 127 (G): N 110.040 110.040 106.907 3.133 RESID 127 (G): C 173.230 173.230 173.873 -0.643 RESID 127 (G): CA 46.110 46.110 44.447 1.663 RESID 127 (G): H 8.230 8.230 8.294 -0.064 N HA C CA CB H RESID 3 (G): 1.042 ----- -0.464 0.618 ----- -0.254 RESID 4 (S): 0.689 0.086 0.156 -0.366 -0.423 0.077 RESID 5 (H): 1.334 0.021 -0.167 -1.408 -1.365 0.056 RESID 6 (H): 1.240 -0.025 -1.894 0.023 2.255 0.298 RESID 7 (H): 5.234 -0.698 ----- 3.858 6.252 0.232 RESID 8 (H): 5.283 -0.229 ----- -1.368 15.111 -0.954 RESID 9 (H): ----- ----- ----- 3.152 -1.429 1.207 RESID 10 (H): 5.246 -0.982 ----- ----- -4.808 -0.075 RESID 11 (G): 1.875 ----- ----- -1.964 ----- -0.096 RESID 12 (S): -8.170 -0.056 -0.904 -0.586 0.688 -0.682 RESID 13 (E): 0.236 -0.249 1.751 -0.099 0.486 0.001 RESID 14 (P): ----- -0.077 0.815 -0.076 -0.169 ----- RESID 15 (T): 0.656 -0.092 0.424 0.300 0.989 -0.080 RESID 16 (T): 0.933 -0.104 -0.589 1.083 0.519 0.377 RESID 17 (P): ----- 0.078 ----- -0.054 0.252 ----- RESID 18 (T): -6.299 -0.283 0.588 -0.115 0.051 0.267 RESID 19 (T): 1.826 -0.712 -0.369 1.779 1.762 -0.290 RESID 20 (N): -0.758 0.079 0.442 0.619 -0.479 0.658 RESID 21 (L): -1.510 0.226 -0.339 0.912 2.036 -0.485 RESID 22 (K): 1.085 -0.039 -2.307 0.070 -0.308 1.981 RESID 23 (I): 4.738 -0.194 -0.724 -1.105 0.147 -0.500 RESID 24 (Y): 2.037 -0.025 -1.063 0.281 0.558 0.339 RESID 25 (K): -0.468 -0.418 0.964 0.565 0.792 0.227 RESID 26 (V): -3.473 -0.106 -0.944 -1.098 0.133 0.071 RESID 27 (D): 5.171 0.067 1.641 1.268 -0.372 -0.343 RESID 28 (D): -3.053 -0.082 -0.960 -0.678 0.604 -0.166 RESID 29 (L): 3.710 0.288 0.620 1.252 0.480 0.805 RESID 30 (Q): 2.839 -0.312 -2.107 -0.032 -0.080 0.234 RESID 31 (K): 3.225 0.242 -0.580 -0.956 -0.327 -0.208 RESID 32 (I): 5.373 -0.015 0.516 -1.480 -1.538 0.063 RESID 33 (N): -0.016 -0.136 -0.153 0.052 -0.091 -0.154 RESID 34 (G): -0.903 ----- -0.446 -0.055 ----- -0.185 RESID 35 (I): 3.054 0.057 0.095 -0.136 0.734 0.071 RESID 36 (W): -0.181 -0.041 0.395 -0.018 -0.267 0.358 RESID 37 (Q): 0.425 -0.247 -0.805 1.256 1.687 0.149 RESID 38 (V): -5.194 0.484 0.877 0.549 1.105 0.951 RESID 39 (R): 5.429 -0.195 -0.111 -1.718 -2.123 0.028 RESID 40 (N): 3.690 0.188 -1.613 1.088 1.869 -0.446 RESID 41 (N): 6.750 -0.067 0.749 -1.385 -0.694 0.452 RESID 42 (I): 4.324 0.247 2.270 -0.850 -1.691 -0.198 RESID 43 (L): 4.582 -0.113 1.437 2.380 2.058 1.381 RESID 44 (V): -1.568 0.227 -0.813 0.765 0.368 -0.406 RESID 45 (P): ----- 0.484 0.306 -1.120 1.072 ----- RESID 46 (T): -2.649 0.151 -1.607 -1.462 0.783 -0.568 RESID 47 (D): -2.909 -0.266 -0.803 0.103 -0.105 -0.318 RESID 48 (F): -2.690 -0.799 0.091 4.332 0.492 -0.005 RESID 49 (T): -3.569 0.182 -3.036 -3.707 3.801 0.151 RESID 50 (W): -2.861 -0.922 0.648 2.194 0.286 -0.932 RESID 51 (V): -2.720 0.014 -0.249 0.109 -0.383 0.272 RESID 52 (D): 1.052 0.205 0.025 0.980 0.036 -0.919 RESID 53 (N): -5.594 0.381 -1.099 -0.283 3.792 -0.552 RESID 54 (G): 0.096 ----- -0.191 1.624 ----- 0.366 RESID 55 (I): 3.197 -0.259 1.155 -0.005 1.588 0.701 RESID 56 (A): -0.405 -0.316 0.064 2.455 -0.840 0.630 RESID 57 (A): -2.853 -0.132 -0.455 -0.979 0.605 0.175 RESID 58 (D): -4.049 0.095 -0.714 -0.910 0.243 0.449 RESID 59 (D): 0.731 0.502 -3.196 -0.799 0.914 -0.679 RESID 60 (V): -2.490 0.408 -0.644 -1.335 -1.530 0.019 RESID 61 (I): 4.415 -0.236 0.659 0.617 1.674 0.380 RESID 62 (E): 1.428 0.186 1.287 0.771 -1.171 0.860 RESID 63 (V): 2.867 0.091 -0.510 0.232 3.368 -0.062 RESID 64 (T): -0.874 -0.025 0.882 0.496 0.683 0.543 RESID 65 (S): -4.986 -0.439 -0.789 0.008 -0.436 -0.069 RESID 66 (N): -1.382 0.106 0.721 -2.016 -0.188 -0.045 RESID 67 (G): 0.697 ----- -1.015 0.586 ----- -0.067 RESID 68 (T): -0.328 0.110 -0.072 -0.344 0.084 -0.162 RESID 69 (R): -1.044 0.345 0.943 0.260 -0.243 0.129 RESID 70 (T): -1.316 0.382 2.109 -2.521 1.041 -0.850 RESID 71 (S): -11.981 -0.083 ----- 0.313 -0.639 -0.276 RESID 72 (D): -1.971 -0.188 -0.560 0.934 -0.401 0.412 RESID 73 (Q): -2.147 -0.259 -0.132 -1.562 -0.392 -0.885 RESID 74 (V): 5.508 -0.256 -0.133 0.112 -1.533 0.003 RESID 75 (L): -3.577 -0.244 -1.527 -0.592 -0.270 -0.350 RESID 76 (Q): -2.791 0.026 1.332 -0.305 0.713 -0.218 RESID 77 (K): 2.772 -0.490 0.660 2.839 -0.444 0.599 RESID 78 (G): 7.294 ----- 0.797 0.453 ----- 0.495 RESID 79 (G): 0.009 ----- -0.781 -1.348 ----- 0.409 RESID 80 (Y): -0.658 0.139 0.937 1.397 0.413 0.651 RESID 81 (F): 3.246 0.860 0.093 0.502 1.103 1.681 RESID 82 (V): -8.851 0.754 1.788 -2.284 -2.691 0.160 RESID 83 (I): -1.290 -0.063 -1.007 1.704 1.318 0.767 RESID 84 (N): -5.707 -0.056 4.009 -1.981 -0.682 -0.463 RESID 85 (P): ----- -0.073 ----- -0.173 0.819 ----- RESID 86 (N): -2.851 0.023 0.042 -1.187 -0.920 -0.213 RESID 87 (N): 2.550 0.564 0.556 -1.125 -1.213 0.570 RESID 88 (V): 0.045 -0.051 -1.000 -0.479 -0.585 -0.083 RESID 89 (K): 0.376 -0.203 1.027 0.689 -1.302 -0.082 RESID 90 (S): -3.939 -0.048 -0.397 0.114 -0.118 -0.503 RESID 91 (V): 2.268 -0.257 -0.207 1.934 2.399 0.212 RESID 92 (G): 0.421 ----- -1.321 1.457 ----- 0.368 RESID 93 (T): -0.025 -0.009 6.604 -0.949 0.496 -0.044 RESID 94 (P): ----- -0.049 0.340 -0.016 -0.730 ----- RESID 95 (M): 1.479 -0.017 0.452 -1.850 -1.312 0.440 RESID 96 (K): 0.942 -0.564 0.871 0.079 -0.441 0.141 RESID 97 (G): 1.600 ----- -0.209 -1.347 ----- 0.538 RESID 98 (S): 2.666 0.590 2.032 0.950 2.911 0.963 RESID 99 (G): ----- ----- 0.989 0.513 ----- ----- RESID 100 (G): -0.022 ----- -0.601 0.569 ----- 0.146 RESID 101 (L): 0.568 -0.456 -0.548 -0.838 0.298 -0.851 RESID 102 (S): 1.369 -0.314 -0.275 0.114 -0.053 -0.184 RESID 103 (W): -1.166 -0.130 -1.359 -0.056 1.411 -0.325 RESID 104 (A): -1.989 -0.236 -0.266 0.323 1.662 -0.103 RESID 105 (Q): -0.431 0.706 0.940 1.476 0.574 0.990 RESID 106 (V): 7.716 -0.029 -1.255 -0.423 -1.558 0.677 RESID 107 (N): -0.531 -0.576 -0.958 -0.661 1.016 -0.480 RESID 108 (F): 2.156 0.600 1.593 -0.568 2.283 -0.605 RESID 109 (T): 1.145 -0.216 -0.316 1.215 -0.085 0.327 RESID 110 (T): 3.932 -0.014 2.210 1.065 -1.631 1.185 RESID 111 (G): 1.597 ----- -1.095 0.783 ----- 0.134 RESID 112 (G): -2.114 ----- 0.459 -0.526 ----- -0.290 RESID 113 (N): -1.982 0.262 0.601 0.529 -0.359 0.205 RESID 114 (V): 5.340 -0.188 0.787 0.314 3.685 0.455 RESID 115 (W): -1.066 -0.528 0.324 0.344 -1.079 0.323 RESID 116 (L): 0.863 0.166 0.878 -0.830 -0.023 0.038 RESID 117 (N): 0.275 0.737 -2.758 -1.282 0.455 1.072 RESID 118 (T): -0.472 0.358 -4.787 -2.380 0.524 -0.622 RESID 119 (T): -8.541 0.295 1.454 -1.516 2.616 -0.648 RESID 120 (S): -1.940 -0.029 0.135 0.002 -0.653 0.205 RESID 121 (K): -1.547 -0.268 -0.196 1.919 -0.303 0.574 RESID 122 (D): 0.710 0.203 1.364 1.269 0.764 -0.201 RESID 123 (N): 2.701 0.138 -1.098 1.569 2.304 0.308 RESID 124 (L): 2.509 -0.595 -1.569 1.186 1.787 0.567 RESID 125 (L): -3.140 -0.070 -1.167 -1.155 0.194 0.653 RESID 126 (Y): -3.439 0.295 0.529 -1.197 -0.389 -0.632 RESID 127 (G): 3.133 ----- -0.643 1.663 ----- -0.064 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 118 Average Difference: -0.112 +/- 3.442 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 135 Average Difference: -0.011 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 118 Average Difference: 0.018 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 125 Average Difference: -0.059 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 2.058 ppm Count: 112 Average Difference: -0.451 +/- 2.017 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 119 Average Difference: -0.104 +/- 0.542 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.570 4.570 4.426 0.144 RESID 2 (R): C 175.840 175.840 176.281 -0.441 RESID 2 (R): CA 56.490 56.490 55.975 0.515 RESID 2 (R): CB 31.020 31.020 31.168 -0.148 RESID 3 (G): N 110.530 110.530 108.096 2.434 RESID 3 (G): C 174.000 174.000 174.091 -0.091 RESID 3 (G): CA 45.310 45.310 44.478 0.832 RESID 3 (G): H 8.400 8.400 8.535 -0.135 RESID 4 (S): N 115.580 115.580 116.368 -0.788 RESID 4 (S): HA 4.470 4.470 4.519 -0.049 RESID 4 (S): C 174.190 174.190 174.544 -0.354 RESID 4 (S): CA 58.360 58.360 58.043 0.317 RESID 4 (S): CB 63.590 63.590 63.692 -0.102 RESID 4 (S): H 8.240 8.240 8.658 -0.418 RESID 5 (H): N 123.780 123.780 120.793 2.987 RESID 5 (H): HA 4.540 4.540 4.536 0.004 RESID 5 (H): C 174.710 174.710 175.046 -0.336 RESID 5 (H): CA 54.660 54.660 57.161 -2.501 RESID 5 (H): CB 29.550 29.550 30.235 -0.685 RESID 5 (H): H 8.450 8.450 8.059 0.391 RESID 6 (H): N 119.890 119.890 117.307 2.583 RESID 6 (H): HA 4.570 4.570 4.683 -0.113 RESID 6 (H): C 172.650 172.650 174.672 -2.022 RESID 6 (H): CA 55.410 55.410 54.871 0.539 RESID 6 (H): CB 30.950 30.950 29.762 1.188 RESID 6 (H): H 8.130 8.130 7.555 0.575 RESID 7 (H): N 128.890 128.890 123.256 5.634 RESID 7 (H): HA 4.040 4.040 4.922 -0.882 RESID 7 (H): CA 59.230 59.230 55.700 3.530 RESID 7 (H): CB 38.450 38.450 30.647 7.803 RESID 7 (H): H 8.570 8.570 8.568 0.002 RESID 8 (H): N 130.460 130.460 122.565 7.895 RESID 8 (H): HA 4.420 4.420 4.930 -0.510 RESID 8 (H): CA 54.120 54.120 56.758 -2.639 RESID 8 (H): CB 43.240 43.240 30.244 12.996 RESID 8 (H): H 7.940 7.940 8.836 -0.896 RESID 9 (H): CA 58.060 58.060 56.722 1.338 RESID 9 (H): CB 29.560 29.560 30.867 -1.308 RESID 9 (H): H 8.830 8.830 8.528 0.302 RESID 10 (H): N 123.950 123.950 120.397 3.553 RESID 10 (H): HA 3.800 3.800 4.405 -0.606 RESID 10 (H): CB 26.500 26.500 30.247 -3.747 RESID 10 (H): H 8.480 8.480 8.455 0.025 RESID 11 (G): N 109.900 109.900 107.013 2.887 RESID 11 (G): CA 43.190 43.190 45.056 -1.866 RESID 11 (G): H 8.330 8.330 8.762 -0.432 RESID 12 (S): N 107.110 107.110 114.751 -7.641 RESID 12 (S): HA 4.450 4.450 4.596 -0.146 RESID 12 (S): C 173.400 173.400 174.823 -1.423 RESID 12 (S): CA 58.420 58.420 58.304 0.116 RESID 12 (S): CB 64.010 64.010 64.788 -0.778 RESID 12 (S): H 7.370 7.370 7.817 -0.447 RESID 13 (E): N 121.580 121.580 123.896 -2.316 RESID 13 (E): HA 4.390 4.390 4.840 -0.450 RESID 13 (E): C 176.310 176.310 174.687 1.623 RESID 13 (E): CA 54.240 54.240 54.214 0.026 RESID 13 (E): CB 30.670 30.670 29.953 0.717 RESID 13 (E): H 8.170 8.170 8.004 0.166 RESID 14 (P): HA 4.450 4.450 4.594 -0.144 RESID 14 (P): C 177.020 177.020 176.462 0.558 RESID 14 (P): CA 63.150 63.150 62.838 0.312 RESID 14 (P): CB 32.210 32.210 32.734 -0.524 RESID 15 (T): N 114.110 114.110 112.669 1.441 RESID 15 (T): HA 4.350 4.350 4.468 -0.118 RESID 15 (T): C 174.550 174.550 174.119 0.431 RESID 15 (T): CA 62.280 62.280 62.617 -0.337 RESID 15 (T): CB 70.200 70.200 69.117 1.083 RESID 15 (T): H 8.230 8.230 8.179 0.051 RESID 16 (T): N 119.460 119.460 119.811 -0.351 RESID 16 (T): HA 4.590 4.590 4.601 -0.011 RESID 16 (T): C 172.650 172.650 172.594 0.056 RESID 16 (T): CA 60.210 60.210 59.309 0.901 RESID 16 (T): CB 69.980 69.980 69.663 0.317 RESID 16 (T): H 8.150 8.150 7.519 0.631 RESID 17 (P): HA 4.540 4.540 4.644 -0.104 RESID 17 (P): CA 63.100 63.100 62.725 0.375 RESID 17 (P): CB 32.440 32.440 32.051 0.389 RESID 18 (T): N 112.340 112.340 114.776 -2.436 RESID 18 (T): HA 4.350 4.350 4.449 -0.099 RESID 18 (T): C 174.900 174.900 174.006 0.894 RESID 18 (T): CA 62.010 62.010 61.803 0.207 RESID 18 (T): CB 69.670 69.670 69.686 -0.016 RESID 18 (T): H 8.420 8.420 8.415 0.005 RESID 19 (T): N 115.300 115.300 116.370 -1.070 RESID 19 (T): HA 4.090 4.090 4.496 -0.406 RESID 19 (T): C 173.910 173.910 173.022 0.888 RESID 19 (T): CA 63.020 63.020 62.762 0.258 RESID 19 (T): CB 69.880 69.880 69.101 0.779 RESID 19 (T): H 7.690 7.690 7.791 -0.101 RESID 20 (N): N 120.260 120.260 124.080 -3.820 RESID 20 (N): HA 4.720 4.720 4.854 -0.134 RESID 20 (N): C 175.030 175.030 174.019 1.011 RESID 20 (N): CA 53.510 53.510 53.533 -0.023 RESID 20 (N): CB 38.600 38.600 40.927 -2.327 RESID 20 (N): H 8.570 8.570 8.303 0.267 RESID 21 (L): N 122.510 122.510 121.745 0.765 RESID 21 (L): HA 4.360 4.360 3.980 0.380 RESID 21 (L): C 176.750 176.750 176.123 0.627 RESID 21 (L): CA 55.600 55.600 55.301 0.299 RESID 21 (L): CB 42.160 42.160 40.950 1.210 RESID 21 (L): H 7.910 7.910 8.694 -0.784 RESID 22 (K): N 123.610 123.610 120.187 3.423 RESID 22 (K): HA 3.810 3.810 3.783 0.027 RESID 22 (K): C 173.740 173.740 176.491 -2.751 RESID 22 (K): CA 56.600 56.600 56.125 0.475 RESID 22 (K): CB 32.610 32.610 32.936 -0.326 RESID 22 (K): H 8.790 8.790 6.805 1.985 RESID 23 (I): N 124.910 124.910 119.804 5.106 RESID 23 (I): HA 3.960 3.960 4.128 -0.168 RESID 23 (I): C 175.290 175.290 175.908 -0.618 RESID 23 (I): CA 61.340 61.340 62.243 -0.903 RESID 23 (I): CB 39.240 39.240 39.194 0.046 RESID 23 (I): H 7.660 7.660 8.193 -0.533 RESID 24 (Y): N 129.350 129.350 126.835 2.515 RESID 24 (Y): HA 4.410 4.410 4.439 -0.029 RESID 24 (Y): C 173.860 173.860 174.869 -1.009 RESID 24 (Y): CA 56.880 56.880 56.611 0.269 RESID 24 (Y): CB 41.530 41.530 41.032 0.498 RESID 24 (Y): H 9.160 9.160 8.803 0.357 RESID 25 (K): N 120.450 120.450 122.093 -1.643 RESID 25 (K): HA 4.530 4.530 4.927 -0.397 RESID 25 (K): C 177.150 177.150 176.126 1.024 RESID 25 (K): CA 55.590 55.590 54.595 0.995 RESID 25 (K): CB 34.410 34.410 33.490 0.920 RESID 25 (K): H 8.750 8.750 8.491 0.259 RESID 26 (V): N 123.580 123.580 126.785 -3.205 RESID 26 (V): HA 4.070 4.070 4.194 -0.124 RESID 26 (V): C 175.100 175.100 176.275 -1.175 RESID 26 (V): CA 61.560 61.560 62.284 -0.724 RESID 26 (V): CB 30.310 30.310 29.438 0.872 RESID 26 (V): H 8.820 8.820 8.693 0.127 RESID 27 (D): N 130.620 130.620 125.538 5.082 RESID 27 (D): HA 4.620 4.620 4.553 0.067 RESID 27 (D): C 177.130 177.130 175.936 1.194 RESID 27 (D): CA 58.320 58.320 56.786 1.534 RESID 27 (D): CB 41.760 41.760 41.980 -0.220 RESID 27 (D): H 8.460 8.460 9.010 -0.550 RESID 28 (D): N 112.900 112.900 117.772 -4.872 RESID 28 (D): HA 4.690 4.690 4.740 -0.050 RESID 28 (D): C 173.040 173.040 173.885 -0.845 RESID 28 (D): CA 53.900 53.900 54.760 -0.860 RESID 28 (D): CB 43.550 43.550 43.162 0.388 RESID 28 (D): H 8.070 8.070 8.287 -0.217 RESID 29 (L): N 127.160 127.160 122.981 4.179 RESID 29 (L): HA 5.600 5.600 5.210 0.390 RESID 29 (L): C 174.780 174.780 174.017 0.763 RESID 29 (L): CA 54.520 54.520 53.539 0.981 RESID 29 (L): CB 46.290 46.290 45.870 0.421 RESID 29 (L): H 8.950 8.950 7.986 0.964 RESID 30 (Q): N 124.510 124.510 122.849 1.661 RESID 30 (Q): HA 4.520 4.520 4.796 -0.276 RESID 30 (Q): C 172.450 172.450 173.981 -1.531 RESID 30 (Q): CA 54.070 54.070 53.599 0.471 RESID 30 (Q): CB 32.960 32.960 32.830 0.130 RESID 30 (Q): H 8.730 8.730 8.290 0.440 RESID 31 (K): N 125.880 125.880 122.846 3.034 RESID 31 (K): HA 3.810 3.810 3.679 0.131 RESID 31 (K): C 174.780 174.780 175.406 -0.626 RESID 31 (K): CA 54.820 54.820 55.761 -0.941 RESID 31 (K): CB 30.400 30.400 30.764 -0.364 RESID 31 (K): H 8.230 8.230 8.524 -0.294 RESID 32 (I): N 129.880 129.880 124.895 4.985 RESID 32 (I): HA 3.960 3.960 3.947 0.013 RESID 32 (I): C 176.000 176.000 175.460 0.540 RESID 32 (I): CA 58.680 58.680 60.162 -1.482 RESID 32 (I): CB 38.260 38.260 39.411 -1.151 RESID 32 (I): H 8.320 8.320 8.278 0.042 RESID 33 (N): N 125.870 125.870 126.388 -0.518 RESID 33 (N): HA 4.250 4.250 4.401 -0.151 RESID 33 (N): C 175.150 175.150 175.348 -0.198 RESID 33 (N): CA 53.940 53.940 53.976 -0.036 RESID 33 (N): CB 37.290 37.290 37.517 -0.227 RESID 33 (N): H 9.200 9.200 9.407 -0.207 RESID 34 (G): N 101.690 101.690 101.840 -0.150 RESID 34 (G): C 173.190 173.190 173.483 -0.293 RESID 34 (G): CA 45.130 45.130 45.257 -0.127 RESID 34 (G): H 8.270 8.270 8.595 -0.325 RESID 35 (I): N 119.020 119.020 115.972 3.048 RESID 35 (I): HA 4.360 4.360 4.282 0.078 RESID 35 (I): C 175.310 175.310 174.942 0.368 RESID 35 (I): CA 58.830 58.830 59.072 -0.242 RESID 35 (I): CB 41.420 41.420 40.758 0.661 RESID 35 (I): H 7.400 7.400 7.258 0.142 RESID 36 (W): N 126.170 126.170 126.609 -0.439 RESID 36 (W): HA 4.520 4.520 4.557 -0.037 RESID 36 (W): C 176.300 176.300 175.915 0.385 RESID 36 (W): CA 58.320 58.320 58.254 0.066 RESID 36 (W): CB 29.520 29.520 29.792 -0.272 RESID 36 (W): H 8.880 8.880 8.505 0.375 RESID 37 (Q): N 123.140 123.140 122.562 0.578 RESID 37 (Q): HA 5.280 5.280 5.536 -0.256 RESID 37 (Q): C 173.780 173.780 174.553 -0.773 RESID 37 (Q): CA 55.150 55.150 53.596 1.554 RESID 37 (Q): CB 34.730 34.730 33.291 1.439 RESID 37 (Q): H 9.370 9.370 9.202 0.168 RESID 38 (V): N 118.650 118.650 123.057 -4.407 RESID 38 (V): HA 4.830 4.830 4.363 0.467 RESID 38 (V): C 175.820 175.820 174.677 1.143 RESID 38 (V): CA 60.830 60.830 60.763 0.068 RESID 38 (V): CB 35.390 35.390 34.092 1.298 RESID 38 (V): H 10.060 10.060 9.036 1.024 RESID 39 (R): N 127.970 127.970 122.482 5.488 RESID 39 (R): HA 4.510 4.510 4.734 -0.224 RESID 39 (R): C 173.890 173.890 173.887 0.003 RESID 39 (R): CA 53.810 53.810 55.480 -1.670 RESID 39 (R): CB 32.780 32.780 34.945 -2.165 RESID 39 (R): H 8.590 8.590 8.649 -0.059 RESID 40 (N): N 124.980 124.980 120.574 4.406 RESID 40 (N): HA 5.480 5.480 5.289 0.191 RESID 40 (N): C 173.600 173.600 175.581 -1.981 RESID 40 (N): CA 53.130 53.130 51.417 1.713 RESID 40 (N): CB 42.890 42.890 41.162 1.728 RESID 40 (N): H 8.050 8.050 8.431 -0.381 RESID 41 (N): N 125.110 125.110 117.975 7.135 RESID 41 (N): HA 4.570 4.570 4.632 -0.062 RESID 41 (N): C 176.620 176.620 176.062 0.558 RESID 41 (N): CA 54.320 54.320 55.637 -1.317 RESID 41 (N): CB 37.660 37.660 38.380 -0.720 RESID 41 (N): H 9.970 9.970 9.780 0.190 RESID 42 (I): N 122.320 122.320 118.646 3.674 RESID 42 (I): HA 4.090 4.090 3.872 0.218 RESID 42 (I): C 178.500 178.500 176.791 1.709 RESID 42 (I): CA 62.650 62.650 63.809 -1.159 RESID 42 (I): CB 36.470 36.470 38.167 -1.697 RESID 42 (I): H 7.590 7.590 7.852 -0.262 RESID 43 (L): N 119.700 119.700 116.065 3.635 RESID 43 (L): HA 4.400 4.400 4.521 -0.121 RESID 43 (L): C 177.460 177.460 176.180 1.280 RESID 43 (L): CA 56.470 56.470 54.521 1.949 RESID 43 (L): CB 43.510 43.510 41.612 1.898 RESID 43 (L): H 9.020 9.020 7.615 1.405 RESID 44 (V): N 115.440 115.440 117.134 -1.694 RESID 44 (V): HA 4.850 4.850 4.567 0.283 RESID 44 (V): C 172.540 172.540 173.195 -0.655 RESID 44 (V): CA 59.450 59.450 59.813 -0.363 RESID 44 (V): CB 31.060 31.060 31.516 -0.456 RESID 44 (V): H 7.760 7.760 8.217 -0.457 RESID 45 (P): HA 4.790 4.790 4.333 0.457 RESID 45 (P): C 176.850 176.850 176.736 0.114 RESID 45 (P): CA 64.670 64.670 64.669 0.000 RESID 45 (P): CB 33.310 33.310 32.102 1.208 RESID 46 (T): N 108.030 108.030 111.178 -3.148 RESID 46 (T): HA 4.510 4.510 4.369 0.141 RESID 46 (T): C 171.200 171.200 172.870 -1.670 RESID 46 (T): CA 60.220 60.220 62.060 -1.840 RESID 46 (T): CB 70.000 70.000 69.599 0.401 RESID 46 (T): H 7.180 7.180 7.980 -0.800 RESID 47 (D): N 118.480 118.480 120.797 -2.317 RESID 47 (D): HA 4.120 4.120 4.427 -0.307 RESID 47 (D): C 173.890 173.890 174.719 -0.829 RESID 47 (D): CA 55.230 55.230 55.117 0.113 RESID 47 (D): CB 39.680 39.680 39.672 0.008 RESID 47 (D): H 8.260 8.260 8.580 -0.320 RESID 48 (F): N 117.980 117.980 120.747 -2.767 RESID 48 (F): HA 3.990 3.990 4.734 -0.744 RESID 48 (F): C 176.880 176.880 176.831 0.049 RESID 48 (F): CA 59.790 59.790 55.874 3.916 RESID 48 (F): CB 39.890 39.890 39.576 0.314 RESID 48 (F): H 8.050 8.050 8.102 -0.052 RESID 49 (T): N 121.120 121.120 124.502 -3.382 RESID 49 (T): HA 4.110 4.110 3.947 0.163 RESID 49 (T): C 172.950 172.950 176.089 -3.139 RESID 49 (T): CA 59.590 59.590 63.814 -4.224 RESID 49 (T): CB 71.770 71.770 67.589 4.181 RESID 49 (T): H 8.620 8.620 8.481 0.139 RESID 50 (W): N 123.660 123.660 126.314 -2.654 RESID 50 (W): HA 3.700 3.700 4.598 -0.898 RESID 50 (W): C 179.180 179.180 178.419 0.761 RESID 50 (W): CA 60.440 60.440 58.534 1.906 RESID 50 (W): CB 28.890 28.890 28.457 0.433 RESID 50 (W): H 7.800 7.800 8.667 -0.867 RESID 51 (V): N 114.510 114.510 118.125 -3.615 RESID 51 (V): HA 3.940 3.940 3.806 0.134 RESID 51 (V): C 176.530 176.530 176.467 0.063 RESID 51 (V): CA 65.080 65.080 65.443 -0.363 RESID 51 (V): CB 31.600 31.600 31.724 -0.124 RESID 51 (V): H 7.870 7.870 7.602 0.268 RESID 52 (D): N 115.610 115.610 113.705 1.905 RESID 52 (D): HA 5.010 5.010 4.775 0.235 RESID 52 (D): C 176.580 176.580 176.353 0.227 RESID 52 (D): CA 55.800 55.800 55.025 0.775 RESID 52 (D): CB 42.060 42.060 41.818 0.242 RESID 52 (D): H 7.060 7.060 7.944 -0.884 RESID 53 (N): N 113.040 113.040 118.657 -5.617 RESID 53 (N): HA 5.310 5.310 4.915 0.395 RESID 53 (N): C 173.580 173.580 174.664 -1.084 RESID 53 (N): CA 53.600 53.600 53.891 -0.291 RESID 53 (N): CB 43.410 43.410 39.578 3.832 RESID 53 (N): H 7.810 7.810 8.353 -0.543 RESID 54 (G): N 106.530 106.530 106.495 0.035 RESID 54 (G): C 172.380 172.380 172.600 -0.220 RESID 54 (G): CA 45.590 45.590 43.986 1.604 RESID 54 (G): H 7.930 7.930 7.579 0.351 RESID 55 (I): N 123.850 123.850 120.785 3.065 RESID 55 (I): HA 3.790 3.790 4.050 -0.260 RESID 55 (I): C 175.660 175.660 174.505 1.155 RESID 55 (I): CA 60.120 60.120 60.097 0.022 RESID 55 (I): CB 41.400 41.400 39.837 1.562 RESID 55 (I): H 8.220 8.220 7.496 0.724 RESID 56 (A): N 131.750 131.750 132.150 -0.400 RESID 56 (A): HA 4.300 4.300 4.614 -0.314 RESID 56 (A): C 178.060 178.060 178.015 0.045 RESID 56 (A): CA 53.450 53.450 51.019 2.431 RESID 56 (A): CB 16.860 16.860 17.706 -0.846 RESID 56 (A): H 9.150 9.150 8.530 0.620 RESID 57 (A): N 126.710 126.710 129.764 -3.054 RESID 57 (A): HA 3.630 3.630 3.792 -0.162 RESID 57 (A): C 179.270 179.270 179.673 -0.403 RESID 57 (A): CA 54.150 54.150 55.172 -1.022 RESID 57 (A): CB 18.810 18.810 18.175 0.635 RESID 57 (A): H 8.680 8.680 8.534 0.146 RESID 58 (D): N 113.610 113.610 118.157 -4.547 RESID 58 (D): HA 4.490 4.490 4.426 0.063 RESID 58 (D): C 177.150 177.150 177.770 -0.620 RESID 58 (D): CA 55.870 55.870 56.399 -0.529 RESID 58 (D): CB 41.080 41.080 40.514 0.566 RESID 58 (D): H 8.550 8.550 8.126 0.424 RESID 59 (D): N 117.640 117.640 116.820 0.820 RESID 59 (D): HA 5.100 5.100 4.596 0.504 RESID 59 (D): C 174.140 174.140 177.292 -3.152 RESID 59 (D): CA 55.140 55.140 55.895 -0.755 RESID 59 (D): CB 42.180 42.180 41.279 0.901 RESID 59 (D): H 8.020 8.020 8.724 -0.704 RESID 60 (V): N 111.100 111.100 115.535 -4.435 RESID 60 (V): HA 5.180 5.180 4.771 0.409 RESID 60 (V): C 174.650 174.650 175.177 -0.527 RESID 60 (V): CA 58.450 58.450 59.907 -1.457 RESID 60 (V): CB 32.910 32.910 34.378 -1.468 RESID 60 (V): H 7.560 7.560 7.657 -0.097 RESID 61 (I): N 121.460 121.460 115.977 5.483 RESID 61 (I): HA 4.380 4.380 4.562 -0.182 RESID 61 (I): C 175.710 175.710 175.175 0.535 RESID 61 (I): CA 60.090 60.090 60.137 -0.047 RESID 61 (I): CB 41.480 41.480 39.707 1.773 RESID 61 (I): H 9.270 9.270 8.847 0.423 RESID 62 (E): N 128.490 128.490 125.687 2.803 RESID 62 (E): HA 4.640 4.640 4.467 0.173 RESID 62 (E): C 176.780 176.780 175.602 1.178 RESID 62 (E): CA 57.510 57.510 56.500 1.010 RESID 62 (E): CB 28.230 28.230 29.430 -1.200 RESID 62 (E): H 9.620 9.620 8.714 0.906 RESID 63 (V): N 119.970 119.970 116.090 3.880 RESID 63 (V): HA 5.400 5.400 5.134 0.266 RESID 63 (V): C 176.200 176.200 176.738 -0.538 RESID 63 (V): CA 58.650 58.650 58.844 -0.194 RESID 63 (V): CB 37.770 37.770 35.033 2.737 RESID 63 (V): H 8.070 8.070 8.143 -0.073 RESID 64 (T): N 110.100 110.100 111.756 -1.656 RESID 64 (T): HA 4.570 4.570 4.713 -0.143 RESID 64 (T): C 176.510 176.510 175.935 0.575 RESID 64 (T): CA 60.820 60.820 60.765 0.055 RESID 64 (T): CB 71.530 71.530 71.619 -0.089 RESID 64 (T): H 8.710 8.710 8.449 0.261 RESID 65 (S): N 113.360 113.360 118.234 -4.874 RESID 65 (S): HA 2.740 2.740 3.329 -0.589 RESID 65 (S): C 174.300 174.300 175.336 -1.036 RESID 65 (S): CA 60.740 60.740 61.372 -0.632 RESID 65 (S): CB 62.190 62.190 62.268 -0.078 RESID 65 (S): H 8.870 8.870 8.828 0.042 RESID 66 (N): N 115.500 115.500 118.505 -3.005 RESID 66 (N): HA 4.720 4.720 4.608 0.112 RESID 66 (N): C 176.610 176.610 176.341 0.269 RESID 66 (N): CA 51.840 51.840 52.733 -0.893 RESID 66 (N): CB 38.830 38.830 39.199 -0.369 RESID 66 (N): H 7.370 7.370 7.439 -0.069 RESID 67 (G): N 108.580 108.580 107.617 0.963 RESID 67 (G): C 173.180 173.180 174.160 -0.980 RESID 67 (G): CA 45.540 45.540 44.908 0.632 RESID 67 (G): H 8.210 8.210 8.535 -0.325 RESID 68 (T): N 117.050 117.050 117.753 -0.703 RESID 68 (T): HA 4.150 4.150 4.115 0.035 RESID 68 (T): C 174.050 174.050 174.122 -0.072 RESID 68 (T): CA 62.760 62.760 63.426 -0.666 RESID 68 (T): CB 69.380 69.380 69.278 0.102 RESID 68 (T): H 7.410 7.410 7.550 -0.140 RESID 69 (R): N 126.830 126.830 128.228 -1.398 RESID 69 (R): HA 4.560 4.560 4.185 0.375 RESID 69 (R): C 177.270 177.270 175.777 1.493 RESID 69 (R): CA 57.350 57.350 57.429 -0.079 RESID 69 (R): CB 30.630 30.630 30.977 -0.347 RESID 69 (R): H 8.840 8.840 8.572 0.269 RESID 70 (T): N 116.650 116.650 114.954 1.696 RESID 70 (T): HA 4.430 4.430 4.565 -0.135 RESID 70 (T): C 175.990 175.990 173.566 2.424 RESID 70 (T): CA 61.010 61.010 61.657 -0.647 RESID 70 (T): CB 68.980 68.980 70.116 -1.136 RESID 70 (T): H 7.630 7.630 8.300 -0.670 RESID 71 (S): N 109.900 109.900 117.807 -7.907 RESID 71 (S): HA 4.320 4.320 4.387 -0.067 RESID 71 (S): CA 60.500 60.500 58.688 1.812 RESID 71 (S): CB 63.200 63.200 63.413 -0.213 RESID 71 (S): H 8.330 8.330 8.380 -0.050 RESID 72 (D): N 118.010 118.010 120.923 -2.913 RESID 72 (D): HA 4.470 4.470 4.513 -0.043 RESID 72 (D): C 175.750 175.750 176.645 -0.895 RESID 72 (D): CA 55.190 55.190 55.688 -0.498 RESID 72 (D): CB 40.340 40.340 40.955 -0.615 RESID 72 (D): H 8.440 8.440 8.365 0.075 RESID 73 (Q): N 113.130 113.130 117.220 -4.090 RESID 73 (Q): HA 3.670 3.670 4.463 -0.793 RESID 73 (Q): C 174.180 174.180 175.177 -0.997 RESID 73 (Q): CA 55.510 55.510 55.014 0.496 RESID 73 (Q): CB 27.660 27.660 30.326 -2.666 RESID 73 (Q): H 7.670 7.670 8.013 -0.343 RESID 74 (V): N 121.780 121.780 119.574 2.206 RESID 74 (V): HA 4.020 4.020 4.177 -0.157 RESID 74 (V): C 174.740 174.740 175.335 -0.595 RESID 74 (V): CA 61.210 61.210 60.666 0.544 RESID 74 (V): CB 32.290 32.290 32.620 -0.330 RESID 74 (V): H 7.790 7.790 8.277 -0.487 RESID 75 (L): N 125.800 125.800 127.925 -2.125 RESID 75 (L): HA 4.090 4.090 4.302 -0.212 RESID 75 (L): C 174.590 174.590 175.956 -1.366 RESID 75 (L): CA 55.410 55.410 55.479 -0.069 RESID 75 (L): CB 42.330 42.330 42.725 -0.395 RESID 75 (L): H 8.020 8.020 8.388 -0.368 RESID 76 (Q): N 117.490 117.490 121.188 -3.698 RESID 76 (Q): HA 4.380 4.380 4.309 0.071 RESID 76 (Q): C 175.050 175.050 173.748 1.302 RESID 76 (Q): CA 53.600 53.600 54.499 -0.899 RESID 76 (Q): CB 33.120 33.120 32.147 0.973 RESID 76 (Q): H 8.090 8.090 8.437 -0.347 RESID 77 (K): N 123.330 123.330 121.650 1.680 RESID 77 (K): HA 3.770 3.770 4.155 -0.385 RESID 77 (K): C 177.540 177.540 176.614 0.926 RESID 77 (K): CA 58.840 58.840 56.066 2.773 RESID 77 (K): CB 32.130 32.130 32.547 -0.417 RESID 77 (K): H 8.870 8.870 8.433 0.437 RESID 78 (G): N 116.160 116.160 110.455 5.705 RESID 78 (G): C 174.250 174.250 173.349 0.901 RESID 78 (G): CA 45.260 45.260 44.767 0.493 RESID 78 (G): H 9.060 9.060 8.635 0.425 RESID 79 (G): N 108.190 108.190 107.978 0.212 RESID 79 (G): C 171.140 171.140 171.808 -0.668 RESID 79 (G): CA 43.680 43.680 44.906 -1.226 RESID 79 (G): H 8.110 8.110 7.640 0.470 RESID 80 (Y): N 116.010 116.010 117.336 -1.326 RESID 80 (Y): HA 5.600 5.600 5.453 0.147 RESID 80 (Y): C 174.890 174.890 174.473 0.417 RESID 80 (Y): CA 56.970 56.970 56.576 0.394 RESID 80 (Y): CB 42.280 42.280 42.706 -0.426 RESID 80 (Y): H 8.470 8.470 8.029 0.441 RESID 81 (F): N 115.770 115.770 112.963 2.807 RESID 81 (F): HA 5.880 5.880 4.951 0.929 RESID 81 (F): C 173.010 173.010 172.825 0.185 RESID 81 (F): CA 56.340 56.340 56.165 0.175 RESID 81 (F): CB 42.130 42.130 40.808 1.322 RESID 81 (F): H 9.680 9.680 8.236 1.444 RESID 82 (V): N 110.500 110.500 119.268 -8.768 RESID 82 (V): HA 5.060 5.060 4.291 0.769 RESID 82 (V): C 176.210 176.210 174.611 1.599 RESID 82 (V): CA 58.540 58.540 60.309 -1.769 RESID 82 (V): CB 33.400 33.400 36.210 -2.810 RESID 82 (V): H 9.010 9.010 8.934 0.076 RESID 83 (I): N 125.530 125.530 127.412 -1.882 RESID 83 (I): HA 4.030 4.030 4.072 -0.042 RESID 83 (I): C 174.020 174.020 174.943 -0.923 RESID 83 (I): CA 61.270 61.270 59.721 1.549 RESID 83 (I): CB 38.220 38.220 36.946 1.274 RESID 83 (I): H 9.480 9.480 8.648 0.832 RESID 84 (N): N 121.670 121.670 127.292 -5.622 RESID 84 (N): HA 4.580 4.580 4.617 -0.037 RESID 84 (N): C 178.640 178.640 174.612 4.028 RESID 84 (N): CA 50.570 50.570 52.582 -2.012 RESID 84 (N): CB 39.030 39.030 39.696 -0.666 RESID 84 (N): H 7.860 7.860 8.315 -0.455 RESID 85 (P): HA 4.140 4.140 4.220 -0.080 RESID 85 (P): CA 64.960 64.960 65.096 -0.136 RESID 85 (P): CB 32.810 32.810 31.966 0.844 RESID 86 (N): N 112.680 112.680 116.308 -3.628 RESID 86 (N): HA 4.490 4.490 4.466 0.024 RESID 86 (N): C 175.950 175.950 176.112 -0.162 RESID 86 (N): CA 54.510 54.510 55.207 -0.697 RESID 86 (N): CB 37.520 37.520 38.502 -0.982 RESID 86 (N): H 7.970 7.970 8.068 -0.098 RESID 87 (N): N 118.580 118.580 116.091 2.489 RESID 87 (N): HA 5.240 5.240 4.687 0.553 RESID 87 (N): C 174.410 174.410 173.720 0.690 RESID 87 (N): CA 52.740 52.740 53.796 -1.056 RESID 87 (N): CB 37.350 37.350 38.484 -1.134 RESID 87 (N): H 7.990 7.990 8.180 -0.190 RESID 88 (V): N 119.000 119.000 118.743 0.257 RESID 88 (V): HA 3.930 3.930 3.978 -0.048 RESID 88 (V): C 174.950 174.950 175.996 -1.046 RESID 88 (V): CA 61.720 61.720 62.122 -0.402 RESID 88 (V): CB 31.930 31.930 32.515 -0.585 RESID 88 (V): H 6.950 6.950 6.993 -0.043 RESID 89 (K): N 128.060 128.060 127.848 0.212 RESID 89 (K): HA 4.120 4.120 4.291 -0.171 RESID 89 (K): C 177.740 177.740 176.755 0.985 RESID 89 (K): CA 57.840 57.840 57.367 0.473 RESID 89 (K): CB 32.230 32.230 33.477 -1.247 RESID 89 (K): H 9.020 9.020 9.104 -0.084 RESID 90 (S): N 108.120 108.120 110.814 -2.694 RESID 90 (S): HA 4.380 4.380 4.441 -0.061 RESID 90 (S): C 171.840 171.840 171.657 0.183 RESID 90 (S): CA 58.100 58.100 57.833 0.267 RESID 90 (S): CB 64.410 64.410 64.294 0.116 RESID 90 (S): H 7.360 7.360 7.899 -0.539 RESID 91 (V): N 121.340 121.340 119.088 2.252 RESID 91 (V): HA 4.200 4.200 4.411 -0.211 RESID 91 (V): C 175.370 175.370 175.665 -0.295 RESID 91 (V): CA 62.370 62.370 60.423 1.947 RESID 91 (V): CB 34.580 34.580 32.733 1.847 RESID 91 (V): H 8.440 8.440 8.229 0.211 RESID 92 (G): N 114.060 114.060 112.976 1.084 RESID 92 (G): C 172.440 172.440 173.855 -1.415 RESID 92 (G): CA 44.790 44.790 43.197 1.593 RESID 92 (G): H 8.460 8.460 7.628 0.832 RESID 93 (T): N 115.520 115.520 115.872 -0.352 RESID 93 (T): HA 4.400 4.400 4.438 -0.038 RESID 93 (T): C 180.580 180.580 174.157 6.423 RESID 93 (T): CA 61.190 61.190 61.424 -0.234 RESID 93 (T): CB 70.020 70.020 68.643 1.377 RESID 93 (T): H 8.240 8.240 8.106 0.134 RESID 94 (P): HA 4.890 4.890 4.874 0.016 RESID 94 (P): C 176.340 176.340 175.787 0.553 RESID 94 (P): CA 62.680 62.680 62.554 0.126 RESID 94 (P): CB 32.460 32.460 33.004 -0.544 RESID 95 (M): N 121.390 121.390 120.000 1.390 RESID 95 (M): HA 4.850 4.850 4.937 -0.087 RESID 95 (M): C 175.410 175.410 175.012 0.398 RESID 95 (M): CA 53.500 53.500 54.502 -1.002 RESID 95 (M): CB 35.850 35.850 37.100 -1.250 RESID 95 (M): H 9.590 9.590 9.092 0.498 RESID 96 (K): N 124.570 124.570 122.952 1.618 RESID 96 (K): HA 4.530 4.530 5.224 -0.694 RESID 96 (K): C 177.480 177.480 175.939 1.541 RESID 96 (K): CA 56.940 56.940 56.457 0.483 RESID 96 (K): CB 32.360 32.360 32.623 -0.263 RESID 96 (K): H 8.690 8.690 8.424 0.266 RESID 97 (G): N 113.590 113.590 112.649 0.941 RESID 97 (G): C 173.930 173.930 174.237 -0.307 RESID 97 (G): CA 44.900 44.900 46.206 -1.306 RESID 97 (G): H 8.830 8.830 8.319 0.511 RESID 98 (S): N 122.450 122.450 119.801 2.649 RESID 98 (S): HA 4.250 4.250 3.740 0.510 RESID 98 (S): C 176.210 176.210 174.311 1.899 RESID 98 (S): CA 60.260 60.260 59.302 0.958 RESID 98 (S): CB 62.840 62.840 59.606 3.234 RESID 98 (S): H 8.700 8.700 7.670 1.030 RESID 99 (G): C 174.900 174.900 174.296 0.604 RESID 99 (G): CA 45.980 45.980 45.198 0.782 RESID 100 (G): N 107.440 107.440 107.472 -0.032 RESID 100 (G): C 173.860 173.860 174.502 -0.642 RESID 100 (G): CA 45.530 45.530 45.197 0.333 RESID 100 (G): H 8.450 8.450 8.166 0.283 RESID 101 (L): N 120.440 120.440 121.315 -0.875 RESID 101 (L): HA 4.270 4.270 4.572 -0.302 RESID 101 (L): C 175.930 175.930 176.514 -0.584 RESID 101 (L): CA 53.900 53.900 54.443 -0.543 RESID 101 (L): CB 42.700 42.700 42.677 0.023 RESID 101 (L): H 7.210 7.210 7.955 -0.745 RESID 102 (S): N 115.610 115.610 114.049 1.561 RESID 102 (S): HA 4.860 4.860 5.006 -0.146 RESID 102 (S): C 172.650 172.650 172.677 -0.027 RESID 102 (S): CA 58.380 58.380 58.691 -0.310 RESID 102 (S): CB 63.830 63.830 64.129 -0.299 RESID 102 (S): H 7.980 7.980 8.255 -0.275 RESID 103 (W): N 124.520 124.520 126.177 -1.657 RESID 103 (W): HA 5.240 5.240 5.424 -0.184 RESID 103 (W): C 174.480 174.480 175.869 -1.389 RESID 103 (W): CA 55.600 55.600 55.629 -0.029 RESID 103 (W): CB 32.700 32.700 31.174 1.526 RESID 103 (W): H 9.080 9.080 9.405 -0.325 RESID 104 (A): N 124.210 124.210 126.171 -1.961 RESID 104 (A): HA 4.930 4.930 5.158 -0.228 RESID 104 (A): C 175.360 175.360 175.587 -0.227 RESID 104 (A): CA 50.220 50.220 49.856 0.364 RESID 104 (A): CB 23.410 23.410 21.797 1.613 RESID 104 (A): H 9.540 9.540 9.638 -0.098 RESID 105 (Q): N 121.640 121.640 121.447 0.193 RESID 105 (Q): HA 3.520 3.520 2.815 0.705 RESID 105 (Q): C 175.060 175.060 173.975 1.085 RESID 105 (Q): CA 55.990 55.990 54.506 1.484 RESID 105 (Q): CB 28.440 28.440 27.943 0.497 RESID 105 (Q): H 8.650 8.650 7.624 1.026 RESID 106 (V): N 134.440 134.440 126.449 7.991 RESID 106 (V): HA 4.170 4.170 4.250 -0.080 RESID 106 (V): C 173.430 173.430 174.897 -1.467 RESID 106 (V): CA 61.400 61.400 61.272 0.128 RESID 106 (V): CB 32.650 32.650 33.863 -1.213 RESID 106 (V): H 9.640 9.640 8.940 0.700 RESID 107 (N): N 124.880 124.880 125.549 -0.669 RESID 107 (N): HA 5.000 5.000 5.519 -0.519 RESID 107 (N): C 173.740 173.740 174.686 -0.946 RESID 107 (N): CA 52.670 52.670 53.317 -0.647 RESID 107 (N): CB 40.070 40.070 39.130 0.939 RESID 107 (N): H 8.370 8.370 9.019 -0.649 RESID 108 (F): N 125.800 125.800 124.296 1.504 RESID 108 (F): HA 5.640 5.640 5.031 0.609 RESID 108 (F): C 178.770 178.770 177.138 1.632 RESID 108 (F): CA 56.390 56.390 56.547 -0.157 RESID 108 (F): CB 42.970 42.970 40.815 2.155 RESID 108 (F): H 8.960 8.960 9.674 -0.714 RESID 109 (T): N 117.360 117.360 116.484 0.876 RESID 109 (T): HA 3.790 3.790 3.998 -0.208 RESID 109 (T): C 175.700 175.700 175.955 -0.255 RESID 109 (T): CA 67.820 67.820 66.737 1.083 RESID 109 (T): CB 68.940 68.940 68.800 0.140 RESID 109 (T): H 9.240 9.240 8.885 0.355 RESID 110 (T): N 118.050 118.050 113.966 4.084 RESID 110 (T): HA 4.340 4.340 4.375 -0.035 RESID 110 (T): C 177.840 177.840 175.713 2.127 RESID 110 (T): CA 65.770 65.770 63.992 1.778 RESID 110 (T): CB 67.450 67.450 69.053 -1.603 RESID 110 (T): H 9.380 9.380 8.161 1.219 RESID 111 (G): N 108.830 108.830 107.414 1.416 RESID 111 (G): C 173.940 173.940 175.107 -1.167 RESID 111 (G): CA 45.890 45.890 45.125 0.765 RESID 111 (G): H 9.040 9.040 8.895 0.145 RESID 112 (G): N 108.120 108.120 110.233 -2.113 RESID 112 (G): C 174.320 174.320 173.883 0.437 RESID 112 (G): CA 45.390 45.390 45.885 -0.495 RESID 112 (G): H 7.640 7.640 7.905 -0.265 RESID 113 (N): N 121.330 121.330 123.434 -2.104 RESID 113 (N): HA 5.290 5.290 4.999 0.291 RESID 113 (N): C 175.370 175.370 174.588 0.782 RESID 113 (N): CA 53.400 53.400 52.845 0.555 RESID 113 (N): CB 39.290 39.290 39.645 -0.355 RESID 113 (N): H 8.430 8.430 8.268 0.162 RESID 114 (V): N 126.640 126.640 121.569 5.071 RESID 114 (V): HA 4.350 4.350 4.433 -0.083 RESID 114 (V): C 175.300 175.300 174.567 0.733 RESID 114 (V): CA 61.610 61.610 61.828 -0.218 RESID 114 (V): CB 37.570 37.570 33.781 3.789 RESID 114 (V): H 9.310 9.310 8.941 0.369 RESID 115 (W): N 127.620 127.620 128.970 -1.350 RESID 115 (W): HA 5.280 5.280 5.785 -0.505 RESID 115 (W): C 176.020 176.020 175.865 0.155 RESID 115 (W): CA 57.270 57.270 57.056 0.214 RESID 115 (W): CB 30.370 30.370 31.421 -1.051 RESID 115 (W): H 8.960 8.960 8.569 0.391 RESID 116 (L): N 120.190 120.190 119.544 0.646 RESID 116 (L): HA 5.420 5.420 5.259 0.161 RESID 116 (L): C 176.020 176.020 175.117 0.903 RESID 116 (L): CA 53.430 53.430 54.237 -0.807 RESID 116 (L): CB 47.790 47.790 47.793 -0.003 RESID 116 (L): H 8.990 8.990 8.975 0.015 RESID 117 (N): N 122.690 122.690 122.911 -0.221 RESID 117 (N): HA 4.780 4.780 3.998 0.782 RESID 117 (N): C 172.110 172.110 175.005 -2.895 RESID 117 (N): CA 52.030 52.030 53.398 -1.369 RESID 117 (N): CB 37.670 37.670 37.176 0.494 RESID 117 (N): H 9.480 9.480 8.390 1.090 RESID 118 (T): N 118.760 118.760 119.520 -0.760 RESID 118 (T): HA 4.620 4.620 4.245 0.375 RESID 118 (T): C 171.210 171.210 176.153 -4.943 RESID 118 (T): CA 60.300 60.300 62.901 -2.601 RESID 118 (T): CB 68.990 68.990 69.022 -0.032 RESID 118 (T): H 7.690 7.690 8.282 -0.592 RESID 119 (T): N 107.870 107.870 117.209 -9.339 RESID 119 (T): HA 4.520 4.520 4.226 0.294 RESID 119 (T): C 175.300 175.300 173.716 1.584 RESID 119 (T): CA 61.620 61.620 62.944 -1.324 RESID 119 (T): CB 70.030 70.030 68.144 1.886 RESID 119 (T): H 7.170 7.170 7.895 -0.725 RESID 120 (S): N 113.350 113.350 114.066 -0.716 RESID 120 (S): HA 4.500 4.500 4.539 -0.039 RESID 120 (S): C 173.070 173.070 172.607 0.463 RESID 120 (S): CA 57.940 57.940 57.831 0.109 RESID 120 (S): CB 64.760 64.760 64.785 -0.025 RESID 120 (S): H 7.780 7.780 7.658 0.122 RESID 121 (K): N 122.310 122.310 124.042 -1.732 RESID 121 (K): HA 3.810 3.810 4.090 -0.280 RESID 121 (K): C 176.940 176.940 176.928 0.012 RESID 121 (K): CA 60.990 60.990 58.983 2.007 RESID 121 (K): CB 32.330 32.330 32.631 -0.301 RESID 121 (K): H 9.270 9.270 8.638 0.632 RESID 122 (D): N 117.930 117.930 117.981 -0.051 RESID 122 (D): HA 4.650 4.650 4.454 0.196 RESID 122 (D): C 179.240 179.240 177.857 1.383 RESID 122 (D): CA 57.300 57.300 56.177 1.123 RESID 122 (D): CB 40.440 40.440 39.563 0.877 RESID 122 (D): H 8.490 8.490 8.683 -0.193 RESID 123 (N): N 121.460 121.460 118.404 3.056 RESID 123 (N): HA 4.500 4.500 4.372 0.128 RESID 123 (N): C 175.710 175.710 176.772 -1.062 RESID 123 (N): CA 57.810 57.810 56.176 1.634 RESID 123 (N): CB 40.880 40.880 38.554 2.326 RESID 123 (N): H 8.300 8.300 7.481 0.819 RESID 124 (L): N 122.160 122.160 119.566 2.594 RESID 124 (L): HA 3.990 3.990 4.583 -0.593 RESID 124 (L): C 178.060 178.060 179.629 -1.569 RESID 124 (L): CA 58.290 58.290 57.068 1.222 RESID 124 (L): CB 42.380 42.380 40.600 1.780 RESID 124 (L): H 8.080 8.080 7.515 0.565 RESID 125 (L): N 113.300 113.300 116.591 -3.291 RESID 125 (L): HA 4.000 4.000 4.073 -0.073 RESID 125 (L): C 178.380 178.380 179.673 -1.293 RESID 125 (L): CA 57.410 57.410 58.579 -1.169 RESID 125 (L): CB 42.150 42.150 41.944 0.206 RESID 125 (L): H 8.280 8.280 7.616 0.664 RESID 126 (Y): N 112.130 112.130 115.665 -3.535 RESID 126 (Y): HA 4.880 4.880 4.628 0.252 RESID 126 (Y): C 176.940 176.940 176.405 0.535 RESID 126 (Y): CA 57.910 57.910 58.807 -0.897 RESID 126 (Y): CB 40.420 40.420 40.806 -0.387 RESID 126 (Y): H 7.800 7.800 8.416 -0.616 RESID 127 (G): N 110.040 110.040 106.882 3.158 RESID 127 (G): C 173.230 173.230 173.884 -0.654 RESID 127 (G): CA 46.110 46.110 44.411 1.699 RESID 127 (G): H 8.230 8.230 8.256 -0.026 N HA C CA CB H RESID 3 (G): 2.434 ----- -0.091 0.832 ----- -0.135 RESID 4 (S): -0.788 -0.049 -0.354 0.317 -0.102 -0.418 RESID 5 (H): 2.987 0.004 -0.336 -2.501 -0.685 0.391 RESID 6 (H): 2.583 -0.113 -2.022 0.539 1.188 0.575 RESID 7 (H): 5.634 -0.882 ----- 3.530 7.803 0.002 RESID 8 (H): 7.895 -0.510 ----- -2.639 12.996 -0.896 RESID 9 (H): ----- ----- ----- 1.338 -1.308 0.302 RESID 10 (H): 3.553 -0.606 ----- ----- -3.747 0.025 RESID 11 (G): 2.887 ----- ----- -1.866 ----- -0.432 RESID 12 (S): -7.641 -0.146 -1.423 0.116 -0.778 -0.447 RESID 13 (E): -2.316 -0.450 1.623 0.026 0.717 0.166 RESID 14 (P): ----- -0.144 0.558 0.312 -0.524 ----- RESID 15 (T): 1.441 -0.118 0.431 -0.337 1.083 0.051 RESID 16 (T): -0.351 -0.011 0.056 0.901 0.317 0.631 RESID 17 (P): ----- -0.104 ----- 0.375 0.389 ----- RESID 18 (T): -2.436 -0.099 0.894 0.207 -0.016 0.005 RESID 19 (T): -1.070 -0.406 0.888 0.258 0.779 -0.101 RESID 20 (N): -3.820 -0.134 1.011 -0.023 -2.327 0.267 RESID 21 (L): 0.765 0.380 0.627 0.299 1.210 -0.784 RESID 22 (K): 3.423 0.027 -2.751 0.475 -0.326 1.985 RESID 23 (I): 5.106 -0.168 -0.618 -0.903 0.046 -0.533 RESID 24 (Y): 2.515 -0.029 -1.009 0.269 0.498 0.357 RESID 25 (K): -1.643 -0.397 1.024 0.995 0.920 0.259 RESID 26 (V): -3.205 -0.124 -1.175 -0.724 0.872 0.127 RESID 27 (D): 5.082 0.067 1.194 1.534 -0.220 -0.550 RESID 28 (D): -4.872 -0.050 -0.845 -0.860 0.388 -0.217 RESID 29 (L): 4.179 0.390 0.763 0.981 0.421 0.964 RESID 30 (Q): 1.661 -0.276 -1.531 0.471 0.130 0.440 RESID 31 (K): 3.034 0.131 -0.626 -0.941 -0.364 -0.294 RESID 32 (I): 4.985 0.013 0.540 -1.482 -1.151 0.042 RESID 33 (N): -0.518 -0.151 -0.198 -0.036 -0.227 -0.207 RESID 34 (G): -0.150 ----- -0.293 -0.127 ----- -0.325 RESID 35 (I): 3.048 0.078 0.368 -0.242 0.661 0.142 RESID 36 (W): -0.439 -0.037 0.385 0.066 -0.272 0.375 RESID 37 (Q): 0.578 -0.256 -0.773 1.554 1.439 0.168 RESID 38 (V): -4.407 0.467 1.143 0.068 1.298 1.024 RESID 39 (R): 5.488 -0.224 0.003 -1.670 -2.165 -0.059 RESID 40 (N): 4.406 0.191 -1.981 1.713 1.728 -0.381 RESID 41 (N): 7.135 -0.062 0.558 -1.317 -0.720 0.190 RESID 42 (I): 3.674 0.218 1.709 -1.159 -1.697 -0.262 RESID 43 (L): 3.635 -0.121 1.280 1.949 1.898 1.405 RESID 44 (V): -1.694 0.283 -0.655 -0.363 -0.456 -0.457 RESID 45 (P): ----- 0.457 0.114 0.000 1.208 ----- RESID 46 (T): -3.148 0.141 -1.670 -1.840 0.401 -0.800 RESID 47 (D): -2.317 -0.307 -0.829 0.113 0.008 -0.320 RESID 48 (F): -2.767 -0.744 0.049 3.916 0.314 -0.052 RESID 49 (T): -3.382 0.163 -3.139 -4.224 4.181 0.139 RESID 50 (W): -2.654 -0.898 0.761 1.906 0.433 -0.867 RESID 51 (V): -3.615 0.134 0.063 -0.363 -0.124 0.268 RESID 52 (D): 1.905 0.235 0.227 0.775 0.242 -0.884 RESID 53 (N): -5.617 0.395 -1.084 -0.291 3.832 -0.543 RESID 54 (G): 0.035 ----- -0.220 1.604 ----- 0.351 RESID 55 (I): 3.065 -0.260 1.155 0.022 1.562 0.724 RESID 56 (A): -0.400 -0.314 0.045 2.431 -0.846 0.620 RESID 57 (A): -3.054 -0.162 -0.403 -1.022 0.635 0.146 RESID 58 (D): -4.547 0.063 -0.620 -0.529 0.566 0.424 RESID 59 (D): 0.820 0.504 -3.152 -0.755 0.901 -0.704 RESID 60 (V): -4.435 0.409 -0.527 -1.457 -1.468 -0.097 RESID 61 (I): 5.483 -0.182 0.535 -0.047 1.773 0.423 RESID 62 (E): 2.803 0.173 1.178 1.010 -1.200 0.906 RESID 63 (V): 3.880 0.266 -0.538 -0.194 2.737 -0.073 RESID 64 (T): -1.656 -0.143 0.575 0.055 -0.089 0.261 RESID 65 (S): -4.874 -0.589 -1.036 -0.632 -0.078 0.042 RESID 66 (N): -3.005 0.112 0.269 -0.893 -0.369 -0.069 RESID 67 (G): 0.963 ----- -0.980 0.632 ----- -0.325 RESID 68 (T): -0.703 0.035 -0.072 -0.666 0.102 -0.140 RESID 69 (R): -1.398 0.375 1.493 -0.079 -0.347 0.269 RESID 70 (T): 1.696 -0.135 2.424 -0.647 -1.136 -0.670 RESID 71 (S): -7.907 -0.067 ----- 1.812 -0.213 -0.050 RESID 72 (D): -2.913 -0.043 -0.895 -0.498 -0.615 0.075 RESID 73 (Q): -4.090 -0.793 -0.997 0.496 -2.666 -0.343 RESID 74 (V): 2.206 -0.157 -0.595 0.544 -0.330 -0.487 RESID 75 (L): -2.125 -0.212 -1.366 -0.069 -0.395 -0.368 RESID 76 (Q): -3.698 0.071 1.302 -0.899 0.973 -0.347 RESID 77 (K): 1.680 -0.385 0.926 2.773 -0.417 0.437 RESID 78 (G): 5.705 ----- 0.901 0.493 ----- 0.425 RESID 79 (G): 0.212 ----- -0.668 -1.226 ----- 0.470 RESID 80 (Y): -1.326 0.147 0.417 0.394 -0.426 0.441 RESID 81 (F): 2.807 0.929 0.185 0.175 1.322 1.444 RESID 82 (V): -8.768 0.769 1.599 -1.769 -2.810 0.076 RESID 83 (I): -1.882 -0.042 -0.923 1.549 1.274 0.832 RESID 84 (N): -5.622 -0.037 4.028 -2.012 -0.666 -0.455 RESID 85 (P): ----- -0.080 ----- -0.136 0.844 ----- RESID 86 (N): -3.628 0.024 -0.162 -0.697 -0.982 -0.098 RESID 87 (N): 2.489 0.553 0.690 -1.056 -1.134 -0.190 RESID 88 (V): 0.257 -0.048 -1.046 -0.402 -0.585 -0.043 RESID 89 (K): 0.212 -0.171 0.985 0.473 -1.247 -0.084 RESID 90 (S): -2.694 -0.061 0.183 0.267 0.116 -0.539 RESID 91 (V): 2.252 -0.211 -0.295 1.947 1.847 0.211 RESID 92 (G): 1.084 ----- -1.415 1.593 ----- 0.832 RESID 93 (T): -0.352 -0.038 6.423 -0.234 1.377 0.134 RESID 94 (P): ----- 0.016 0.553 0.126 -0.544 ----- RESID 95 (M): 1.390 -0.087 0.398 -1.002 -1.250 0.498 RESID 96 (K): 1.618 -0.694 1.541 0.483 -0.263 0.266 RESID 97 (G): 0.941 ----- -0.307 -1.306 ----- 0.511 RESID 98 (S): 2.649 0.510 1.899 0.958 3.234 1.030 RESID 99 (G): ----- ----- 0.604 0.782 ----- ----- RESID 100 (G): -0.032 ----- -0.642 0.333 ----- 0.283 RESID 101 (L): -0.875 -0.302 -0.584 -0.543 0.023 -0.745 RESID 102 (S): 1.561 -0.146 -0.027 -0.310 -0.299 -0.275 RESID 103 (W): -1.657 -0.184 -1.389 -0.029 1.526 -0.325 RESID 104 (A): -1.961 -0.228 -0.227 0.364 1.613 -0.098 RESID 105 (Q): 0.193 0.705 1.085 1.484 0.497 1.026 RESID 106 (V): 7.991 -0.080 -1.467 0.128 -1.213 0.700 RESID 107 (N): -0.669 -0.519 -0.946 -0.647 0.939 -0.649 RESID 108 (F): 1.504 0.609 1.632 -0.157 2.155 -0.714 RESID 109 (T): 0.876 -0.208 -0.255 1.083 0.140 0.355 RESID 110 (T): 4.084 -0.035 2.127 1.778 -1.603 1.219 RESID 111 (G): 1.416 ----- -1.167 0.765 ----- 0.145 RESID 112 (G): -2.113 ----- 0.437 -0.495 ----- -0.265 RESID 113 (N): -2.104 0.291 0.782 0.555 -0.355 0.162 RESID 114 (V): 5.071 -0.083 0.733 -0.218 3.789 0.369 RESID 115 (W): -1.350 -0.505 0.155 0.214 -1.051 0.391 RESID 116 (L): 0.646 0.161 0.903 -0.807 -0.003 0.015 RESID 117 (N): -0.221 0.782 -2.895 -1.369 0.494 1.090 RESID 118 (T): -0.760 0.375 -4.943 -2.601 -0.032 -0.592 RESID 119 (T): -9.339 0.294 1.584 -1.324 1.886 -0.725 RESID 120 (S): -0.716 -0.039 0.463 0.109 -0.025 0.122 RESID 121 (K): -1.732 -0.280 0.012 2.007 -0.301 0.632 RESID 122 (D): -0.051 0.196 1.383 1.123 0.877 -0.193 RESID 123 (N): 3.056 0.128 -1.062 1.634 2.326 0.819 RESID 124 (L): 2.594 -0.593 -1.569 1.222 1.780 0.565 RESID 125 (L): -3.291 -0.073 -1.293 -1.169 0.206 0.664 RESID 126 (Y): -3.535 0.252 0.535 -0.897 -0.387 -0.616 RESID 127 (G): 3.158 ----- -0.654 1.699 ----- -0.026 DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 118 Average Difference: -0.069 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 135 Average Difference: -0.003 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.374 ppm Count: 118 Average Difference: 0.007 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 125 Average Difference: -0.070 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.943 ppm Count: 112 Average Difference: -0.377 +/- 1.914 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 119 Average Difference: -0.088 +/- 0.544 ppm