For BMRB entry 25484: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.305 0.110 RESID 2 (T): C 174.580 174.580 174.777 -0.197 RESID 2 (T): CA 62.450 62.450 62.975 -0.525 RESID 2 (T): CB 70.050 70.050 69.311 0.739 RESID 3 (Q): N 123.423 123.423 119.830 3.593 RESID 3 (Q): HA 4.480 4.480 4.628 -0.148 RESID 3 (Q): C 176.040 176.040 175.133 0.907 RESID 3 (Q): CA 55.950 55.950 55.218 0.732 RESID 3 (Q): CB 30.550 30.550 32.011 -1.461 RESID 3 (Q): H 8.536 8.536 8.007 0.529 RESID 4 (S): N 119.390 119.390 119.041 0.349 RESID 4 (S): HA 4.834 4.834 4.808 0.026 RESID 4 (S): C 173.640 173.640 173.814 -0.174 RESID 4 (S): CA 56.250 56.250 58.898 -2.648 RESID 4 (S): CB 63.400 63.400 62.339 1.061 RESID 4 (S): H 8.150 8.150 8.875 -0.725 RESID 5 (P): HA 4.480 4.480 4.575 -0.095 RESID 5 (P): C 178.180 178.180 176.344 1.836 RESID 5 (P): CA 64.040 64.040 63.151 0.889 RESID 5 (P): CB 32.120 32.120 32.272 -0.152 RESID 6 (G): N 108.600 108.600 106.575 2.025 RESID 6 (G): C 174.930 174.930 174.481 0.449 RESID 6 (G): CA 45.750 45.750 44.627 1.123 RESID 6 (G): H 8.470 8.470 7.640 0.830 RESID 7 (D): N 121.260 121.260 123.795 -2.535 RESID 7 (D): HA 4.660 4.660 4.354 0.306 RESID 7 (D): C 177.580 177.580 177.099 0.481 RESID 7 (D): CA 55.200 55.200 58.169 -2.969 RESID 7 (D): CB 41.400 41.400 41.344 0.056 RESID 7 (D): H 8.130 8.130 8.665 -0.535 RESID 8 (S): N 116.818 116.818 114.939 1.879 RESID 8 (S): HA 4.340 4.340 4.236 0.104 RESID 8 (S): C 176.310 176.310 176.546 -0.236 RESID 8 (S): CA 60.050 60.050 61.326 -1.276 RESID 8 (S): CB 63.190 63.190 62.840 0.350 RESID 8 (S): H 8.372 8.372 8.492 -0.120 RESID 9 (R): N 123.150 123.150 122.703 0.447 RESID 9 (R): HA 4.260 4.260 4.086 0.174 RESID 9 (R): C 177.710 177.710 178.079 -0.369 RESID 9 (R): CA 58.050 58.050 58.469 -0.419 RESID 9 (R): CB 30.350 30.350 29.973 0.378 RESID 9 (R): H 8.308 8.308 7.531 0.777 RESID 10 (R): N 119.940 119.940 119.634 0.306 RESID 10 (R): HA 4.110 4.110 4.044 0.066 RESID 10 (R): C 178.180 178.180 178.690 -0.510 RESID 10 (R): CA 58.420 58.420 59.710 -1.290 RESID 10 (R): CB 30.260 30.260 30.087 0.173 RESID 10 (R): H 8.075 8.075 8.174 -0.099 RESID 11 (L): N 121.060 121.060 118.500 2.560 RESID 11 (L): HA 4.225 4.225 4.372 -0.147 RESID 11 (L): C 179.950 179.950 179.452 0.498 RESID 11 (L): CA 57.450 57.450 58.042 -0.592 RESID 11 (L): CB 41.910 41.910 41.656 0.254 RESID 11 (L): H 8.160 8.160 8.561 -0.401 RESID 12 (S): N 116.470 116.470 115.772 0.698 RESID 12 (S): HA 4.317 4.317 4.251 0.066 RESID 12 (S): C 176.960 176.960 176.874 0.086 RESID 12 (S): CA 60.760 60.760 61.892 -1.132 RESID 12 (S): CB 63.350 63.350 63.007 0.343 RESID 12 (S): H 8.179 8.179 7.623 0.556 RESID 13 (I): N 123.740 123.740 121.795 1.945 RESID 13 (I): HA 3.690 3.690 3.691 -0.001 RESID 13 (I): C 177.660 177.660 177.488 0.172 RESID 13 (I): CA 64.930 64.930 64.638 0.292 RESID 13 (I): CB 37.650 37.650 37.058 0.592 RESID 13 (I): H 8.130 8.130 8.275 -0.145 RESID 14 (Q): N 119.220 119.220 121.117 -1.897 RESID 14 (Q): HA 4.040 4.040 3.820 0.220 RESID 14 (Q): C 179.490 179.490 178.205 1.285 RESID 14 (Q): CA 59.750 59.750 60.134 -0.384 RESID 14 (Q): CB 27.730 27.730 28.581 -0.851 RESID 14 (Q): H 8.113 8.113 9.093 -0.980 RESID 15 (R): N 119.160 119.160 118.469 0.691 RESID 15 (R): HA 4.150 4.150 4.075 0.075 RESID 15 (R): C 179.460 179.460 178.342 1.118 RESID 15 (R): CA 59.150 59.150 59.090 0.060 RESID 15 (R): CB 30.090 30.090 30.024 0.066 RESID 15 (R): H 8.200 8.200 7.807 0.393 RESID 16 (A): N 124.140 124.140 124.320 -0.180 RESID 16 (A): HA 3.990 3.990 4.150 -0.160 RESID 16 (A): C 180.230 180.230 179.794 0.436 RESID 16 (A): CA 55.550 55.550 54.947 0.603 RESID 16 (A): CB 18.750 18.750 18.510 0.240 RESID 16 (A): H 8.071 8.071 7.606 0.465 RESID 17 (I): N 118.180 118.180 119.773 -1.593 RESID 17 (I): HA 3.712 3.712 3.436 0.276 RESID 17 (I): C 178.210 178.210 177.954 0.256 RESID 17 (I): CA 64.870 64.870 66.066 -1.196 RESID 17 (I): CB 37.640 37.640 37.835 -0.195 RESID 17 (I): H 8.534 8.534 8.851 -0.317 RESID 18 (Q): N 118.960 118.960 119.030 -0.070 RESID 18 (Q): HA 4.134 4.134 3.911 0.223 RESID 18 (Q): C 180.050 180.050 178.971 1.079 RESID 18 (Q): CA 59.340 59.340 59.471 -0.131 RESID 18 (Q): CB 28.030 28.030 28.454 -0.424 RESID 18 (Q): H 8.200 8.200 8.758 -0.558 RESID 19 (S): N 116.320 116.320 116.394 -0.074 RESID 19 (S): HA 4.388 4.388 4.166 0.222 RESID 19 (S): C 176.460 176.460 176.289 0.171 RESID 19 (S): CA 62.250 62.250 62.466 -0.216 RESID 19 (S): CB 63.270 63.270 63.134 0.136 RESID 19 (S): H 8.190 8.190 8.424 -0.234 RESID 20 (L): N 125.540 125.540 124.262 1.278 RESID 20 (L): HA 4.075 4.075 3.965 0.110 RESID 20 (L): C 177.640 177.640 178.387 -0.747 RESID 20 (L): CA 58.750 58.750 58.355 0.395 RESID 20 (L): CB 42.390 42.390 41.865 0.525 RESID 20 (L): H 8.290 8.290 8.249 0.041 RESID 21 (V): N 118.690 118.690 118.363 0.327 RESID 21 (V): HA 3.356 3.356 3.465 -0.109 RESID 21 (V): C 178.770 178.770 177.840 0.930 RESID 21 (V): CA 66.850 66.850 67.529 -0.679 RESID 21 (V): CB 31.450 31.450 31.109 0.341 RESID 21 (V): H 8.532 8.532 8.924 -0.392 RESID 22 (H): N 116.230 116.230 120.071 -3.841 RESID 22 (H): HA 4.230 4.230 4.208 0.022 RESID 22 (H): C 178.420 178.420 177.000 1.420 RESID 22 (H): CA 59.980 59.980 60.254 -0.274 RESID 22 (H): CB 27.830 27.830 29.930 -2.100 RESID 22 (H): H 7.980 7.980 8.009 -0.029 RESID 23 (A): N 121.520 121.520 120.365 1.155 RESID 23 (A): HA 4.225 4.225 4.105 0.120 RESID 23 (A): C 179.540 179.540 178.462 1.078 RESID 23 (A): CA 55.250 55.250 54.649 0.601 RESID 23 (A): CB 19.550 19.550 18.596 0.954 RESID 23 (A): H 8.640 8.640 8.408 0.232 RESID 24 (A): N 116.860 116.860 119.805 -2.945 RESID 24 (A): HA 4.100 4.100 4.078 0.022 RESID 24 (A): C 178.130 178.130 179.718 -1.588 RESID 24 (A): CA 54.090 54.090 54.285 -0.195 RESID 24 (A): CB 18.750 18.750 18.812 -0.062 RESID 24 (A): H 8.260 8.260 7.764 0.496 RESID 25 (Q): N 112.450 112.450 118.034 -5.584 RESID 25 (Q): HA 4.495 4.495 4.169 0.326 RESID 25 (Q): C 174.940 174.940 176.479 -1.539 RESID 25 (Q): CA 54.650 54.650 56.888 -2.238 RESID 25 (Q): CB 30.650 30.650 30.233 0.416 RESID 25 (Q): H 7.260 7.260 8.157 -0.897 RESID 26 (C): N 124.510 124.510 120.310 4.200 RESID 26 (C): HA 3.915 3.915 4.262 -0.347 RESID 26 (C): C 176.690 176.690 173.851 2.839 RESID 26 (C): CA 60.980 60.980 58.832 2.148 RESID 26 (C): CB 29.350 29.350 28.394 0.956 RESID 26 (C): H 7.365 7.365 8.283 -0.918 RESID 27 (R): N 129.870 129.870 127.538 2.332 RESID 27 (R): HA 4.635 4.635 4.543 0.092 RESID 27 (R): C 175.660 175.660 174.623 1.037 RESID 27 (R): CA 54.550 54.550 54.754 -0.204 RESID 27 (R): CB 30.350 30.350 29.015 1.335 RESID 27 (R): H 8.880 8.880 8.535 0.345 RESID 28 (N): N 120.810 120.810 122.171 -1.361 RESID 28 (N): HA 4.870 4.870 4.825 0.045 RESID 28 (N): C 176.120 176.120 175.150 0.970 RESID 28 (N): CA 51.930 51.930 53.207 -1.277 RESID 28 (N): CB 39.060 39.060 40.022 -0.962 RESID 28 (N): H 7.980 7.980 8.125 -0.145 RESID 29 (A): N 130.470 130.470 126.313 4.157 RESID 29 (A): HA 4.133 4.133 4.178 -0.045 RESID 29 (A): C 178.380 178.380 177.025 1.355 RESID 29 (A): CA 54.290 54.290 54.121 0.169 RESID 29 (A): CB 18.370 18.370 19.198 -0.828 RESID 29 (A): H 9.134 9.134 8.514 0.620 RESID 30 (N): N 114.590 114.590 113.993 0.597 RESID 30 (N): HA 4.875 4.875 4.953 -0.078 RESID 30 (N): C 174.530 174.530 173.930 0.600 RESID 30 (N): CA 51.930 51.930 51.152 0.778 RESID 30 (N): CB 38.910 38.910 38.510 0.400 RESID 30 (N): H 8.114 8.114 7.940 0.174 RESID 31 (C): N 123.270 123.270 121.091 2.179 RESID 31 (C): HA 4.050 4.050 4.308 -0.258 RESID 31 (C): C 177.170 177.170 174.637 2.533 RESID 31 (C): CA 61.880 61.880 59.295 2.585 RESID 31 (C): CB 30.010 30.010 28.878 1.132 RESID 31 (C): H 7.210 7.210 7.679 -0.469 RESID 32 (S): N 124.300 124.300 124.213 0.087 RESID 32 (S): HA 4.609 4.609 4.608 0.001 RESID 32 (S): C 175.020 175.020 173.305 1.715 RESID 32 (S): CA 58.010 58.010 57.212 0.797 RESID 32 (S): CB 64.120 64.120 62.856 1.264 RESID 32 (S): H 8.767 8.767 8.459 0.308 RESID 33 (L): N 128.860 128.860 127.118 1.742 RESID 33 (L): HA 4.538 4.538 4.915 -0.377 RESID 33 (L): C 177.230 177.230 174.667 2.563 RESID 33 (L): CA 54.450 54.450 51.485 2.965 RESID 33 (L): CB 40.970 40.970 42.669 -1.699 RESID 33 (L): H 8.546 8.546 7.688 0.858 RESID 34 (P): HA 4.370 4.370 4.476 -0.106 RESID 34 (P): C 178.640 178.640 178.675 -0.035 RESID 34 (P): CA 65.530 65.530 65.718 -0.188 RESID 34 (P): CB 31.970 31.970 31.927 0.043 RESID 35 (S): N 111.940 111.940 113.639 -1.699 RESID 35 (S): HA 4.127 4.127 4.359 -0.232 RESID 35 (S): C 174.750 174.750 176.245 -1.495 RESID 35 (S): CA 60.100 60.100 61.291 -1.191 RESID 35 (S): CB 62.910 62.910 62.831 0.079 RESID 35 (S): H 8.350 8.350 8.610 -0.260 RESID 36 (C): N 125.790 125.790 122.002 3.788 RESID 36 (C): HA 4.215 4.215 4.186 0.029 RESID 36 (C): C 177.070 177.070 176.282 0.788 RESID 36 (C): CA 63.900 63.900 62.209 1.691 RESID 36 (C): CB 29.650 29.650 27.060 2.590 RESID 36 (C): H 7.490 7.490 8.213 -0.723 RESID 37 (Q): N 115.860 115.860 119.488 -3.628 RESID 37 (Q): HA 4.010 4.010 3.861 0.149 RESID 37 (Q): C 179.690 179.690 178.214 1.476 RESID 37 (Q): CA 59.980 59.980 59.246 0.734 RESID 37 (Q): CB 27.820 27.820 28.215 -0.395 RESID 37 (Q): H 8.170 8.170 8.588 -0.418 RESID 38 (K): N 117.470 117.470 119.918 -2.448 RESID 38 (K): HA 4.060 4.060 4.007 0.053 RESID 38 (K): C 179.230 179.230 179.325 -0.095 RESID 38 (K): CA 59.450 59.450 59.322 0.128 RESID 38 (K): CB 32.650 32.650 32.208 0.442 RESID 38 (K): H 7.920 7.920 7.992 -0.072 RESID 39 (M): N 118.050 118.050 117.885 0.165 RESID 39 (M): HA 4.559 4.559 4.153 0.406 RESID 39 (M): C 179.720 179.720 178.411 1.309 RESID 39 (M): CA 57.250 57.250 58.358 -1.108 RESID 39 (M): CB 32.550 32.550 32.091 0.459 RESID 39 (M): H 8.370 8.370 7.754 0.616 RESID 40 (K): N 121.630 121.630 120.667 0.963 RESID 40 (K): HA 3.840 3.840 4.072 -0.232 RESID 40 (K): C 180.150 180.150 179.168 0.982 RESID 40 (K): CA 61.520 61.520 60.193 1.327 RESID 40 (K): CB 32.620 32.620 32.315 0.305 RESID 40 (K): H 9.490 9.490 8.096 1.394 RESID 41 (R): N 118.300 118.300 118.279 0.021 RESID 41 (R): HA 4.180 4.180 4.127 0.053 RESID 41 (R): C 180.080 180.080 178.443 1.637 RESID 41 (R): CA 59.750 59.750 58.851 0.899 RESID 41 (R): CB 30.010 30.010 30.108 -0.098 RESID 41 (R): H 7.610 7.610 8.242 -0.632 RESID 42 (V): N 121.750 121.750 119.929 1.821 RESID 42 (V): HA 3.745 3.745 3.984 -0.239 RESID 42 (V): C 178.130 178.130 177.452 0.678 RESID 42 (V): CA 66.760 66.760 64.257 2.503 RESID 42 (V): CB 31.520 31.520 32.279 -0.759 RESID 42 (V): H 7.760 7.760 7.787 -0.027 RESID 43 (V): N 120.580 120.580 121.848 -1.268 RESID 43 (V): HA 3.531 3.531 3.573 -0.042 RESID 43 (V): C 179.310 179.310 178.367 0.943 RESID 43 (V): CA 67.120 67.120 67.384 -0.264 RESID 43 (V): CB 31.510 31.510 30.944 0.566 RESID 43 (V): H 8.500 8.500 8.569 -0.069 RESID 44 (Q): N 119.280 119.280 116.099 3.181 RESID 44 (Q): HA 4.010 4.010 4.092 -0.082 RESID 44 (Q): C 179.330 179.330 178.702 0.628 RESID 44 (Q): CA 59.060 59.060 58.644 0.416 RESID 44 (Q): CB 28.030 28.030 28.247 -0.216 RESID 44 (Q): H 8.400 8.400 8.740 -0.340 RESID 45 (H): N 119.160 119.160 120.176 -1.016 RESID 45 (H): HA 4.283 4.283 4.370 -0.087 RESID 45 (H): C 178.250 178.250 177.436 0.814 RESID 45 (H): CA 59.950 59.950 60.079 -0.129 RESID 45 (H): CB 27.150 27.150 30.137 -2.987 RESID 45 (H): H 8.190 8.190 7.435 0.755 RESID 46 (T): N 111.110 111.110 116.719 -5.609 RESID 46 (T): HA 3.859 3.859 4.034 -0.175 RESID 46 (T): C 176.350 176.350 177.221 -0.871 RESID 46 (T): CA 65.670 65.670 66.599 -0.929 RESID 46 (T): CB 69.190 69.190 68.958 0.232 RESID 46 (T): H 7.980 7.980 8.400 -0.420 RESID 47 (K): N 120.510 120.510 119.325 1.185 RESID 47 (K): HA 4.090 4.090 4.315 -0.225 RESID 47 (K): C 178.150 178.150 178.947 -0.797 RESID 47 (K): CA 58.750 58.750 58.255 0.495 RESID 47 (K): CB 32.360 32.360 32.500 -0.140 RESID 47 (K): H 7.410 7.410 8.026 -0.616 RESID 48 (G): N 104.210 104.210 106.430 -2.220 RESID 48 (G): C 174.220 174.220 174.592 -0.372 RESID 48 (G): CA 44.753 44.753 45.023 -0.270 RESID 48 (G): H 7.180 7.180 7.843 -0.663 RESID 49 (C): N 123.560 123.560 119.665 3.895 RESID 49 (C): HA 4.010 4.010 4.386 -0.376 RESID 49 (C): C 177.230 177.230 173.873 3.357 RESID 49 (C): CA 61.230 61.230 59.459 1.771 RESID 49 (C): CB 29.850 29.850 29.761 0.089 RESID 49 (C): H 6.981 6.981 7.682 -0.701 RESID 50 (K): N 128.350 128.350 121.129 7.221 RESID 50 (K): HA 4.524 4.524 4.488 0.036 RESID 50 (K): C 178.040 178.040 177.688 0.352 RESID 50 (K): CA 56.750 56.750 56.392 0.358 RESID 50 (K): CB 32.950 32.950 33.075 -0.125 RESID 50 (K): H 8.999 8.999 8.634 0.365 RESID 51 (R): N 122.550 122.550 119.815 2.735 RESID 51 (R): HA 4.428 4.428 4.170 0.258 RESID 51 (R): C 177.410 177.410 177.748 -0.338 RESID 51 (R): CA 57.750 57.750 57.507 0.243 RESID 51 (R): CB 31.860 31.860 29.436 2.424 RESID 51 (R): H 8.558 8.558 8.613 -0.055 RESID 52 (K): N 119.040 119.040 119.384 -0.344 RESID 52 (K): HA 4.534 4.534 4.043 0.491 RESID 52 (K): C 177.610 177.610 178.902 -1.292 RESID 52 (K): CA 57.970 57.970 59.806 -1.836 RESID 52 (K): CB 32.350 32.350 31.691 0.659 RESID 52 (K): H 8.490 8.490 8.417 0.073 RESID 53 (T): N 113.034 113.034 110.233 2.801 RESID 53 (T): HA 4.160 4.160 4.237 -0.077 RESID 53 (T): C 175.610 175.610 176.196 -0.586 RESID 53 (T): CA 64.050 64.050 64.481 -0.431 RESID 53 (T): CB 69.120 69.120 68.616 0.504 RESID 53 (T): H 7.760 7.760 8.069 -0.309 RESID 54 (N): N 119.860 119.860 120.029 -0.169 RESID 54 (N): HA 4.920 4.920 4.490 0.430 RESID 54 (N): C 176.330 176.330 176.731 -0.401 RESID 54 (N): CA 53.720 53.720 55.478 -1.758 RESID 54 (N): CB 38.350 38.350 38.580 -0.230 RESID 54 (N): H 8.290 8.290 7.815 0.475 RESID 55 (G): N 107.570 107.570 104.982 2.588 RESID 55 (G): C 175.660 175.660 174.662 0.998 RESID 55 (G): CA 45.938 45.938 44.866 1.072 RESID 55 (G): H 8.006 8.006 7.496 0.510 RESID 56 (G): N 107.290 107.290 108.073 -0.783 RESID 56 (G): C 173.710 173.710 173.337 0.373 RESID 56 (G): CA 45.570 45.570 45.096 0.474 RESID 56 (G): H 7.840 7.840 8.140 -0.300 RESID 57 (C): N 122.730 122.730 121.852 0.878 RESID 57 (C): HA 4.505 4.505 4.888 -0.383 RESID 57 (C): C 175.090 175.090 173.753 1.337 RESID 57 (C): CA 55.950 55.950 55.952 -0.002 RESID 57 (C): CB 30.760 30.760 28.274 2.486 RESID 57 (C): H 8.048 8.048 8.011 0.037 RESID 58 (P): HA 4.338 4.338 4.700 -0.362 RESID 58 (P): CA 65.050 65.050 63.025 2.025 RESID 58 (P): CB 32.620 32.620 30.549 2.071 RESID 59 (I): N 121.256 121.256 122.974 -1.718 RESID 59 (I): HA 3.818 3.818 4.096 -0.278 RESID 59 (I): C 178.820 178.820 176.867 1.953 RESID 59 (I): CA 64.590 64.590 63.527 1.063 RESID 59 (I): CB 38.890 38.890 39.235 -0.345 RESID 59 (I): H 7.900 7.900 8.788 -0.888 RESID 60 (C): N 123.970 123.970 118.079 5.891 RESID 60 (C): HA 4.117 4.117 4.198 -0.081 RESID 60 (C): C 178.110 178.110 176.586 1.524 RESID 60 (C): CA 66.090 66.090 63.072 3.018 RESID 60 (C): CB 29.150 29.150 27.113 2.037 RESID 60 (C): H 8.914 8.914 8.434 0.480 RESID 61 (K): N 117.210 117.210 120.258 -3.048 RESID 61 (K): HA 3.910 3.910 4.109 -0.199 RESID 61 (K): C 179.460 179.460 178.152 1.308 RESID 61 (K): CA 59.970 59.970 59.476 0.494 RESID 61 (K): CB 32.650 32.650 32.375 0.275 RESID 61 (K): H 8.090 8.090 8.331 -0.241 RESID 62 (Q): N 117.780 117.780 118.821 -1.041 RESID 62 (Q): HA 4.203 4.203 4.184 0.019 RESID 62 (Q): C 178.564 178.564 178.648 -0.084 RESID 62 (Q): CA 58.450 58.450 58.180 0.270 RESID 62 (Q): CB 29.140 29.140 28.911 0.229 RESID 62 (Q): H 7.360 7.360 7.592 -0.232 RESID 63 (L): N 119.930 119.930 123.362 -3.432 RESID 63 (L): HA 4.218 4.218 4.136 0.082 RESID 63 (L): C 179.440 179.440 177.822 1.618 RESID 63 (L): CA 58.550 58.550 57.634 0.916 RESID 63 (L): CB 41.910 41.910 41.779 0.131 RESID 63 (L): H 8.075 8.075 8.710 -0.635 RESID 64 (I): N 120.280 120.280 119.899 0.381 RESID 64 (I): HA 3.600 3.600 3.646 -0.046 RESID 64 (I): C 177.950 177.950 177.778 0.172 RESID 64 (I): CA 65.250 65.250 65.612 -0.363 RESID 64 (I): CB 37.320 37.320 37.309 0.011 RESID 64 (I): H 8.466 8.466 8.680 -0.214 RESID 65 (A): N 122.590 122.590 122.357 0.233 RESID 65 (A): HA 4.185 4.185 3.800 0.385 RESID 65 (A): C 181.010 181.010 179.394 1.616 RESID 65 (A): CA 55.220 55.220 55.331 -0.111 RESID 65 (A): CB 18.450 18.450 18.176 0.274 RESID 65 (A): H 7.496 7.496 8.246 -0.750 RESID 66 (L): N 115.599 115.599 120.724 -5.125 RESID 66 (L): HA 4.100 4.100 4.049 0.051 RESID 66 (L): C 179.380 179.380 179.185 0.195 RESID 66 (L): CA 57.930 57.930 57.907 0.022 RESID 66 (L): CB 41.410 41.410 41.685 -0.275 RESID 66 (L): H 8.139 8.139 8.146 -0.007 RESID 67 (A): N 122.670 122.670 120.586 2.084 RESID 67 (A): HA 3.958 3.958 4.047 -0.089 RESID 67 (A): C 180.060 180.060 179.633 0.427 RESID 67 (A): CA 55.750 55.750 55.140 0.610 RESID 67 (A): CB 19.220 19.220 18.389 0.831 RESID 67 (A): H 8.770 8.770 8.947 -0.177 RESID 68 (A): N 120.580 120.580 122.411 -1.831 RESID 68 (A): HA 4.142 4.142 4.654 -0.512 RESID 68 (A): C 179.540 179.540 179.958 -0.418 RESID 68 (A): CA 55.450 55.450 54.596 0.854 RESID 68 (A): CB 18.220 18.220 18.762 -0.542 RESID 68 (A): H 8.604 8.604 8.529 0.075 RESID 69 (Y): HA 4.345 4.345 4.228 0.117 RESID 69 (Y): CA 57.750 57.750 60.400 -2.650 RESID 69 (Y): CB 38.580 38.580 37.248 1.332 RESID 71 (A): HA 4.000 4.000 3.688 0.312 RESID 71 (A): C 179.540 179.540 178.754 0.786 RESID 71 (A): CA 54.850 54.850 54.892 -0.043 RESID 71 (A): CB 19.650 19.650 18.163 1.487 RESID 72 (K): N 114.680 114.680 115.387 -0.707 RESID 72 (K): HA 3.904 3.904 3.993 -0.089 RESID 72 (K): C 177.120 177.120 178.071 -0.951 RESID 72 (K): CA 58.230 58.230 59.174 -0.944 RESID 72 (K): CB 32.340 32.340 32.646 -0.306 RESID 72 (K): H 7.080 7.080 8.159 -1.079 RESID 73 (H): N 113.498 113.498 111.874 1.624 RESID 73 (H): HA 4.826 4.826 4.605 0.221 RESID 73 (H): C 173.660 173.660 175.528 -1.868 RESID 73 (H): CA 54.380 54.380 55.669 -1.289 RESID 73 (H): CB 30.350 30.350 31.153 -0.803 RESID 73 (H): H 7.250 7.250 7.641 -0.391 RESID 74 (C): N 123.830 123.830 122.635 1.195 RESID 74 (C): HA 4.150 4.150 4.258 -0.108 RESID 74 (C): C 176.480 176.480 174.149 2.331 RESID 74 (C): CA 60.250 60.250 59.603 0.647 RESID 74 (C): CB 29.930 29.930 26.670 3.260 RESID 74 (C): H 7.140 7.140 7.665 -0.525 RESID 75 (Q): N 128.740 128.740 127.622 1.118 RESID 75 (Q): HA 4.685 4.685 4.320 0.365 RESID 75 (Q): C 176.090 176.090 175.117 0.973 RESID 75 (Q): CA 54.900 54.900 55.543 -0.643 RESID 75 (Q): CB 29.840 29.840 27.462 2.378 RESID 75 (Q): H 9.088 9.088 8.571 0.517 RESID 76 (E): N 123.190 123.190 124.342 -1.152 RESID 76 (E): HA 4.480 4.480 4.501 -0.021 RESID 76 (E): C 177.030 177.030 174.765 2.265 RESID 76 (E): CA 56.210 56.210 55.736 0.474 RESID 76 (E): CB 30.660 30.660 32.910 -2.250 RESID 76 (E): H 8.390 8.390 7.963 0.427 RESID 77 (N): N 124.760 124.760 121.243 3.517 RESID 77 (N): HA 4.549 4.549 4.856 -0.307 RESID 77 (N): C 176.070 176.070 174.362 1.708 RESID 77 (N): CA 55.100 55.100 53.272 1.828 RESID 77 (N): CB 38.650 38.650 39.123 -0.473 RESID 77 (N): H 8.848 8.848 8.847 0.001 RESID 78 (K): N 120.810 120.810 118.792 2.018 RESID 78 (K): HA 4.460 4.460 4.385 0.075 RESID 78 (K): C 175.230 175.230 176.249 -1.019 RESID 78 (K): CA 54.920 54.920 57.699 -2.779 RESID 78 (K): CB 31.020 31.020 33.857 -2.837 RESID 78 (K): H 8.636 8.636 7.897 0.739 RESID 80 (P): HA 4.710 4.710 4.396 0.314 RESID 80 (P): CA 62.850 62.850 63.746 -0.896 RESID 80 (P): CB 32.150 32.150 32.063 0.087 RESID 81 (V): HA 3.578 3.578 4.161 -0.583 RESID 81 (V): CA 62.350 62.350 59.196 3.154 RESID 81 (V): CB 31.616 31.616 30.930 0.686 RESID 82 (P): HA 4.850 4.850 3.891 0.959 RESID 82 (P): CA 63.350 63.350 62.486 0.864 RESID 82 (P): CB 32.050 32.050 31.930 0.120 RESID 83 (F): HA 4.160 4.160 4.184 -0.024 RESID 83 (F): CA 58.950 58.950 59.222 -0.272 RESID 83 (F): CB 38.250 38.250 36.100 2.150 RESID 84 (C): HA 4.597 4.597 4.673 -0.076 RESID 84 (C): CA 56.750 56.750 56.168 0.582 RESID 84 (C): CB 30.150 30.150 30.312 -0.162 RESID 85 (L): N 119.930 119.930 120.800 -0.870 RESID 85 (L): HA 3.958 3.958 4.111 -0.153 RESID 85 (L): CA 59.350 59.350 56.909 2.441 RESID 85 (L): CB 38.180 38.180 38.883 -0.703 RESID 85 (L): H 8.220 8.220 8.394 -0.174 RESID 86 (N): N 115.750 115.750 117.201 -1.451 RESID 86 (N): HA 4.580 4.580 4.752 -0.172 RESID 86 (N): CA 51.860 51.860 54.148 -2.288 RESID 86 (N): CB 38.610 38.610 41.302 -2.692 RESID 86 (N): H 7.789 7.789 8.334 -0.545 RESID 87 (I): N 123.260 123.260 120.533 2.727 RESID 87 (I): HA 4.220 4.220 4.023 0.197 RESID 87 (I): CA 61.850 61.850 61.593 0.258 RESID 87 (I): CB 41.330 41.330 38.859 2.471 RESID 87 (I): H 7.160 7.160 8.554 -1.394 RESID 88 (K): HA 4.450 4.450 4.435 0.015 RESID 88 (K): CA 54.530 54.530 54.623 -0.093 RESID 88 (K): CB 31.450 31.450 30.091 1.359 RESID 89 (Q): HA 4.450 4.450 4.514 -0.064 RESID 89 (Q): CA 56.210 56.210 54.814 1.396 RESID 89 (Q): CB 29.250 29.250 30.325 -1.075 N HA C CA CB H RESID 3 (Q): 3.593 -0.148 0.907 0.732 -1.461 0.529 RESID 4 (S): 0.349 0.026 -0.174 -2.648 1.061 -0.725 RESID 5 (P): ----- -0.095 1.836 0.889 -0.152 ----- RESID 6 (G): 2.025 ----- 0.449 1.123 ----- 0.830 RESID 7 (D): -2.535 0.306 0.481 -2.969 0.056 -0.535 RESID 8 (S): 1.879 0.104 -0.236 -1.276 0.350 -0.120 RESID 9 (R): 0.447 0.174 -0.369 -0.419 0.378 0.777 RESID 10 (R): 0.306 0.066 -0.510 -1.290 0.173 -0.099 RESID 11 (L): 2.560 -0.147 0.498 -0.592 0.254 -0.401 RESID 12 (S): 0.698 0.066 0.086 -1.132 0.343 0.556 RESID 13 (I): 1.945 -0.001 0.172 0.292 0.592 -0.145 RESID 14 (Q): -1.897 0.220 1.285 -0.384 -0.851 -0.980 RESID 15 (R): 0.691 0.075 1.118 0.060 0.066 0.393 RESID 16 (A): -0.180 -0.160 0.436 0.603 0.240 0.465 RESID 17 (I): -1.593 0.276 0.256 -1.196 -0.195 -0.317 RESID 18 (Q): -0.070 0.223 1.079 -0.131 -0.424 -0.558 RESID 19 (S): -0.074 0.222 0.171 -0.216 0.136 -0.234 RESID 20 (L): 1.278 0.110 -0.747 0.395 0.525 0.041 RESID 21 (V): 0.327 -0.109 0.930 -0.679 0.341 -0.392 RESID 22 (H): -3.841 0.022 1.420 -0.274 -2.100 -0.029 RESID 23 (A): 1.155 0.120 1.078 0.601 0.954 0.232 RESID 24 (A): -2.945 0.022 -1.588 -0.195 -0.062 0.496 RESID 25 (Q): -5.584 0.326 -1.539 -2.238 0.416 -0.897 RESID 26 (C): 4.200 -0.347 2.839 2.148 0.956 -0.918 RESID 27 (R): 2.332 0.092 1.037 -0.204 1.335 0.345 RESID 28 (N): -1.361 0.045 0.970 -1.277 -0.962 -0.145 RESID 29 (A): 4.157 -0.045 1.355 0.169 -0.828 0.620 RESID 30 (N): 0.597 -0.078 0.600 0.778 0.400 0.174 RESID 31 (C): 2.179 -0.258 2.533 2.585 1.132 -0.469 RESID 32 (S): 0.087 0.001 1.715 0.797 1.264 0.308 RESID 33 (L): 1.742 -0.377 2.563 2.965 -1.699 0.858 RESID 34 (P): ----- -0.106 -0.035 -0.188 0.043 ----- RESID 35 (S): -1.699 -0.232 -1.495 -1.191 0.079 -0.260 RESID 36 (C): 3.788 0.029 0.788 1.691 2.590 -0.723 RESID 37 (Q): -3.628 0.149 1.476 0.734 -0.395 -0.418 RESID 38 (K): -2.448 0.053 -0.095 0.128 0.442 -0.072 RESID 39 (M): 0.165 0.406 1.309 -1.108 0.459 0.616 RESID 40 (K): 0.963 -0.232 0.982 1.327 0.305 1.394 RESID 41 (R): 0.021 0.053 1.637 0.899 -0.098 -0.632 RESID 42 (V): 1.821 -0.239 0.678 2.503 -0.759 -0.027 RESID 43 (V): -1.268 -0.042 0.943 -0.264 0.566 -0.069 RESID 44 (Q): 3.181 -0.082 0.628 0.416 -0.216 -0.340 RESID 45 (H): -1.016 -0.087 0.814 -0.129 -2.987 0.755 RESID 46 (T): -5.609 -0.175 -0.871 -0.929 0.232 -0.420 RESID 47 (K): 1.185 -0.225 -0.797 0.495 -0.140 -0.616 RESID 48 (G): -2.220 ----- -0.372 -0.270 ----- -0.663 RESID 49 (C): 3.895 -0.376 3.357 1.771 0.089 -0.701 RESID 50 (K): 7.221 0.036 0.352 0.358 -0.125 0.365 RESID 51 (R): 2.735 0.258 -0.338 0.243 2.424 -0.055 RESID 52 (K): -0.344 0.491 -1.292 -1.836 0.659 0.073 RESID 53 (T): 2.801 -0.077 -0.586 -0.431 0.504 -0.309 RESID 54 (N): -0.169 0.430 -0.401 -1.758 -0.230 0.475 RESID 55 (G): 2.588 ----- 0.998 1.072 ----- 0.510 RESID 56 (G): -0.783 ----- 0.373 0.474 ----- -0.300 RESID 57 (C): 0.878 -0.383 1.337 -0.002 2.486 0.037 RESID 58 (P): ----- -0.362 ----- 2.025 2.071 ----- RESID 59 (I): -1.718 -0.278 1.953 1.063 -0.345 -0.888 RESID 60 (C): 5.891 -0.081 1.524 3.018 2.037 0.480 RESID 61 (K): -3.048 -0.199 1.308 0.494 0.275 -0.241 RESID 62 (Q): -1.041 0.019 -0.084 0.270 0.229 -0.232 RESID 63 (L): -3.432 0.082 1.618 0.916 0.131 -0.635 RESID 64 (I): 0.381 -0.046 0.172 -0.363 0.011 -0.214 RESID 65 (A): 0.233 0.385 1.616 -0.111 0.274 -0.750 RESID 66 (L): -5.125 0.051 0.195 0.022 -0.275 -0.007 RESID 67 (A): 2.084 -0.089 0.427 0.610 0.831 -0.177 RESID 68 (A): -1.831 -0.512 -0.418 0.854 -0.542 0.075 RESID 69 (Y): ----- 0.117 ----- -2.650 1.332 ----- RESID 71 (A): ----- 0.312 0.786 -0.043 1.487 ----- RESID 72 (K): -0.707 -0.089 -0.951 -0.944 -0.306 -1.079 RESID 73 (H): 1.624 0.221 -1.868 -1.289 -0.803 -0.391 RESID 74 (C): 1.195 -0.108 2.331 0.647 3.260 -0.525 RESID 75 (Q): 1.118 0.365 0.973 -0.643 2.378 0.517 RESID 76 (E): -1.152 -0.021 2.265 0.474 -2.250 0.427 RESID 77 (N): 3.517 -0.307 1.708 1.828 -0.473 0.001 RESID 78 (K): 2.018 0.075 -1.019 -2.779 -2.837 0.739 RESID 80 (P): ----- 0.314 ----- -0.896 0.087 ----- RESID 81 (V): ----- -0.583 ----- 3.154 0.686 ----- RESID 82 (P): ----- 0.959 ----- 0.864 0.120 ----- RESID 83 (F): ----- -0.024 ----- -0.272 2.150 ----- RESID 84 (C): ----- -0.076 ----- 0.582 -0.162 ----- RESID 85 (L): -0.870 -0.153 ----- 2.441 -0.703 -0.174 RESID 86 (N): -1.451 -0.172 ----- -2.288 -2.692 -0.545 RESID 87 (I): 2.727 0.197 ----- 0.258 2.471 -1.394 RESID 88 (K): ----- 0.015 ----- -0.093 1.359 ----- RESID 89 (Q): ----- -0.064 ----- 1.396 -1.075 ----- DATA CS_STAT_INFO N RMS: 2.518 ppm Count: 73 Average Difference: -0.342 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 90 Average Difference: -0.016 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 74 Average Difference: -0.573 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 86 Average Difference: -0.105 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 82 Average Difference: -0.215 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 73 Average Difference: 0.092 +/- 0.544 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.377 0.038 RESID 2 (T): C 174.580 174.580 174.610 -0.030 RESID 2 (T): CA 62.450 62.450 62.901 -0.451 RESID 2 (T): CB 70.050 70.050 70.358 -0.308 RESID 3 (Q): N 123.423 123.423 118.554 4.869 RESID 3 (Q): HA 4.480 4.480 4.534 -0.054 RESID 3 (Q): C 176.040 176.040 175.077 0.963 RESID 3 (Q): CA 55.950 55.950 55.799 0.151 RESID 3 (Q): CB 30.550 30.550 30.003 0.547 RESID 3 (Q): H 8.536 8.536 8.030 0.506 RESID 4 (S): N 119.390 119.390 115.283 4.107 RESID 4 (S): HA 4.834 4.834 4.672 0.162 RESID 4 (S): C 173.640 173.640 173.942 -0.302 RESID 4 (S): CA 56.250 56.250 59.900 -3.650 RESID 4 (S): CB 63.400 63.400 61.724 1.676 RESID 4 (S): H 8.150 8.150 8.228 -0.078 RESID 5 (P): HA 4.480 4.480 4.441 0.039 RESID 5 (P): C 178.180 178.180 175.809 2.371 RESID 5 (P): CA 64.040 64.040 63.618 0.422 RESID 5 (P): CB 32.120 32.120 32.042 0.078 RESID 6 (G): N 108.600 108.600 104.865 3.735 RESID 6 (G): C 174.930 174.930 174.540 0.390 RESID 6 (G): CA 45.750 45.750 44.578 1.172 RESID 6 (G): H 8.470 8.470 7.761 0.709 RESID 7 (D): N 121.260 121.260 122.374 -1.114 RESID 7 (D): HA 4.660 4.660 4.332 0.328 RESID 7 (D): C 177.580 177.580 177.327 0.253 RESID 7 (D): CA 55.200 55.200 57.412 -2.212 RESID 7 (D): CB 41.400 41.400 41.236 0.164 RESID 7 (D): H 8.130 8.130 7.689 0.441 RESID 8 (S): N 116.818 116.818 114.123 2.695 RESID 8 (S): HA 4.340 4.340 4.261 0.079 RESID 8 (S): C 176.310 176.310 176.714 -0.404 RESID 8 (S): CA 60.050 60.050 61.788 -1.738 RESID 8 (S): CB 63.190 63.190 62.932 0.258 RESID 8 (S): H 8.372 8.372 8.634 -0.262 RESID 9 (R): N 123.150 123.150 122.342 0.808 RESID 9 (R): HA 4.260 4.260 4.106 0.154 RESID 9 (R): C 177.710 177.710 178.285 -0.575 RESID 9 (R): CA 58.050 58.050 58.648 -0.598 RESID 9 (R): CB 30.350 30.350 29.970 0.380 RESID 9 (R): H 8.308 8.308 7.527 0.781 RESID 10 (R): N 119.940 119.940 119.749 0.191 RESID 10 (R): HA 4.110 4.110 3.965 0.145 RESID 10 (R): C 178.180 178.180 178.896 -0.716 RESID 10 (R): CA 58.420 58.420 59.939 -1.519 RESID 10 (R): CB 30.260 30.260 30.140 0.120 RESID 10 (R): H 8.075 8.075 7.942 0.133 RESID 11 (L): N 121.060 121.060 119.054 2.006 RESID 11 (L): HA 4.225 4.225 4.089 0.136 RESID 11 (L): C 179.950 179.950 178.648 1.302 RESID 11 (L): CA 57.450 57.450 58.611 -1.161 RESID 11 (L): CB 41.910 41.910 41.309 0.601 RESID 11 (L): H 8.160 8.160 8.950 -0.790 RESID 12 (S): N 116.470 116.470 115.490 0.980 RESID 12 (S): HA 4.317 4.317 4.240 0.077 RESID 12 (S): C 176.960 176.960 176.834 0.126 RESID 12 (S): CA 60.760 60.760 61.873 -1.113 RESID 12 (S): CB 63.350 63.350 62.863 0.487 RESID 12 (S): H 8.179 8.179 7.658 0.521 RESID 13 (I): N 123.740 123.740 120.280 3.460 RESID 13 (I): HA 3.690 3.690 3.860 -0.170 RESID 13 (I): C 177.660 177.660 177.474 0.186 RESID 13 (I): CA 64.930 64.930 63.970 0.960 RESID 13 (I): CB 37.650 37.650 37.147 0.503 RESID 13 (I): H 8.130 8.130 7.614 0.516 RESID 14 (Q): N 119.220 119.220 121.984 -2.764 RESID 14 (Q): HA 4.040 4.040 3.942 0.098 RESID 14 (Q): C 179.490 179.490 178.480 1.010 RESID 14 (Q): CA 59.750 59.750 60.007 -0.257 RESID 14 (Q): CB 27.730 27.730 28.662 -0.932 RESID 14 (Q): H 8.113 8.113 9.067 -0.954 RESID 15 (R): N 119.160 119.160 118.575 0.585 RESID 15 (R): HA 4.150 4.150 4.066 0.084 RESID 15 (R): C 179.460 179.460 178.159 1.301 RESID 15 (R): CA 59.150 59.150 58.946 0.204 RESID 15 (R): CB 30.090 30.090 29.955 0.135 RESID 15 (R): H 8.200 8.200 8.213 -0.013 RESID 16 (A): N 124.140 124.140 124.160 -0.020 RESID 16 (A): HA 3.990 3.990 4.146 -0.156 RESID 16 (A): C 180.230 180.230 179.720 0.510 RESID 16 (A): CA 55.550 55.550 54.896 0.654 RESID 16 (A): CB 18.750 18.750 18.475 0.275 RESID 16 (A): H 8.071 8.071 7.540 0.531 RESID 17 (I): N 118.180 118.180 119.657 -1.477 RESID 17 (I): HA 3.712 3.712 3.326 0.386 RESID 17 (I): C 178.210 178.210 177.909 0.301 RESID 17 (I): CA 64.870 64.870 65.982 -1.112 RESID 17 (I): CB 37.640 37.640 37.633 0.007 RESID 17 (I): H 8.534 8.534 8.701 -0.167 RESID 18 (Q): N 118.960 118.960 119.013 -0.053 RESID 18 (Q): HA 4.134 4.134 3.845 0.289 RESID 18 (Q): C 180.050 180.050 178.903 1.147 RESID 18 (Q): CA 59.340 59.340 59.425 -0.085 RESID 18 (Q): CB 28.030 28.030 28.378 -0.348 RESID 18 (Q): H 8.200 8.200 8.632 -0.432 RESID 19 (S): N 116.320 116.320 116.442 -0.122 RESID 19 (S): HA 4.388 4.388 4.190 0.198 RESID 19 (S): C 176.460 176.460 176.291 0.169 RESID 19 (S): CA 62.250 62.250 62.492 -0.242 RESID 19 (S): CB 63.270 63.270 63.045 0.225 RESID 19 (S): H 8.190 8.190 8.386 -0.196 RESID 20 (L): N 125.540 125.540 124.497 1.043 RESID 20 (L): HA 4.075 4.075 3.954 0.121 RESID 20 (L): C 177.640 177.640 178.518 -0.878 RESID 20 (L): CA 58.750 58.750 58.367 0.383 RESID 20 (L): CB 42.390 42.390 41.938 0.452 RESID 20 (L): H 8.290 8.290 8.134 0.156 RESID 21 (V): N 118.690 118.690 118.574 0.116 RESID 21 (V): HA 3.356 3.356 3.392 -0.036 RESID 21 (V): C 178.770 178.770 177.465 1.305 RESID 21 (V): CA 66.850 66.850 67.622 -0.772 RESID 21 (V): CB 31.450 31.450 31.767 -0.317 RESID 21 (V): H 8.532 8.532 8.941 -0.409 RESID 22 (H): N 116.230 116.230 119.593 -3.363 RESID 22 (H): HA 4.230 4.230 4.207 0.023 RESID 22 (H): C 178.420 178.420 176.817 1.603 RESID 22 (H): CA 59.980 59.980 60.043 -0.063 RESID 22 (H): CB 27.830 27.830 29.719 -1.889 RESID 22 (H): H 7.980 7.980 8.168 -0.188 RESID 23 (A): N 121.520 121.520 120.751 0.769 RESID 23 (A): HA 4.225 4.225 4.154 0.071 RESID 23 (A): C 179.540 179.540 178.155 1.385 RESID 23 (A): CA 55.250 55.250 54.494 0.756 RESID 23 (A): CB 19.550 19.550 18.600 0.950 RESID 23 (A): H 8.640 8.640 8.466 0.174 RESID 24 (A): N 116.860 116.860 119.698 -2.838 RESID 24 (A): HA 4.100 4.100 4.049 0.051 RESID 24 (A): C 178.130 178.130 179.000 -0.870 RESID 24 (A): CA 54.090 54.090 54.315 -0.225 RESID 24 (A): CB 18.750 18.750 18.616 0.134 RESID 24 (A): H 8.260 8.260 7.525 0.735 RESID 25 (Q): N 112.450 112.450 117.140 -4.690 RESID 25 (Q): HA 4.495 4.495 4.194 0.301 RESID 25 (Q): C 174.940 174.940 176.146 -1.206 RESID 25 (Q): CA 54.650 54.650 57.005 -2.355 RESID 25 (Q): CB 30.650 30.650 30.043 0.607 RESID 25 (Q): H 7.260 7.260 8.202 -0.942 RESID 26 (C): N 124.510 124.510 120.702 3.808 RESID 26 (C): HA 3.915 3.915 4.219 -0.304 RESID 26 (C): C 176.690 176.690 173.377 3.313 RESID 26 (C): CA 60.980 60.980 58.927 2.053 RESID 26 (C): CB 29.350 29.350 28.504 0.846 RESID 26 (C): H 7.365 7.365 8.379 -1.014 RESID 27 (R): N 129.870 129.870 127.001 2.869 RESID 27 (R): HA 4.635 4.635 4.539 0.096 RESID 27 (R): C 175.660 175.660 174.289 1.371 RESID 27 (R): CA 54.550 54.550 54.628 -0.078 RESID 27 (R): CB 30.350 30.350 29.344 1.006 RESID 27 (R): H 8.880 8.880 8.534 0.346 RESID 28 (N): N 120.810 120.810 121.662 -0.852 RESID 28 (N): HA 4.870 4.870 4.785 0.085 RESID 28 (N): C 176.120 176.120 175.116 1.004 RESID 28 (N): CA 51.930 51.930 52.998 -1.068 RESID 28 (N): CB 39.060 39.060 40.716 -1.656 RESID 28 (N): H 7.980 7.980 8.168 -0.188 RESID 29 (A): N 130.470 130.470 127.123 3.347 RESID 29 (A): HA 4.133 4.133 4.220 -0.087 RESID 29 (A): C 178.380 178.380 176.800 1.580 RESID 29 (A): CA 54.290 54.290 53.655 0.635 RESID 29 (A): CB 18.370 18.370 19.264 -0.894 RESID 29 (A): H 9.134 9.134 8.621 0.513 RESID 30 (N): N 114.590 114.590 114.870 -0.280 RESID 30 (N): HA 4.875 4.875 4.898 -0.023 RESID 30 (N): C 174.530 174.530 174.549 -0.019 RESID 30 (N): CA 51.930 51.930 52.401 -0.471 RESID 30 (N): CB 38.910 38.910 39.536 -0.626 RESID 30 (N): H 8.114 8.114 7.883 0.231 RESID 31 (C): N 123.270 123.270 121.121 2.149 RESID 31 (C): HA 4.050 4.050 4.366 -0.316 RESID 31 (C): C 177.170 177.170 175.391 1.779 RESID 31 (C): CA 61.880 61.880 60.236 1.644 RESID 31 (C): CB 30.010 30.010 28.645 1.365 RESID 31 (C): H 7.210 7.210 7.776 -0.566 RESID 32 (S): N 124.300 124.300 123.483 0.817 RESID 32 (S): HA 4.609 4.609 4.577 0.032 RESID 32 (S): C 175.020 175.020 173.127 1.893 RESID 32 (S): CA 58.010 58.010 57.217 0.793 RESID 32 (S): CB 64.120 64.120 62.586 1.534 RESID 32 (S): H 8.767 8.767 8.655 0.112 RESID 33 (L): N 128.860 128.860 129.404 -0.544 RESID 33 (L): HA 4.538 4.538 4.999 -0.461 RESID 33 (L): C 177.230 177.230 174.596 2.634 RESID 33 (L): CA 54.450 54.450 51.500 2.950 RESID 33 (L): CB 40.970 40.970 43.088 -2.118 RESID 33 (L): H 8.546 8.546 7.548 0.998 RESID 34 (P): HA 4.370 4.370 4.500 -0.130 RESID 34 (P): C 178.640 178.640 178.269 0.371 RESID 34 (P): CA 65.530 65.530 65.517 0.013 RESID 34 (P): CB 31.970 31.970 31.800 0.170 RESID 35 (S): N 111.940 111.940 112.511 -0.571 RESID 35 (S): HA 4.127 4.127 4.321 -0.194 RESID 35 (S): C 174.750 174.750 176.594 -1.844 RESID 35 (S): CA 60.100 60.100 60.527 -0.427 RESID 35 (S): CB 62.910 62.910 62.609 0.301 RESID 35 (S): H 8.350 8.350 8.755 -0.405 RESID 36 (C): N 125.790 125.790 123.585 2.205 RESID 36 (C): HA 4.215 4.215 4.108 0.107 RESID 36 (C): C 177.070 177.070 176.415 0.655 RESID 36 (C): CA 63.900 63.900 62.899 1.001 RESID 36 (C): CB 29.650 29.650 27.818 1.832 RESID 36 (C): H 7.490 7.490 8.127 -0.637 RESID 37 (Q): N 115.860 115.860 119.010 -3.150 RESID 37 (Q): HA 4.010 4.010 3.800 0.210 RESID 37 (Q): C 179.690 179.690 178.209 1.481 RESID 37 (Q): CA 59.980 59.980 59.108 0.872 RESID 37 (Q): CB 27.820 27.820 28.352 -0.532 RESID 37 (Q): H 8.170 8.170 8.625 -0.455 RESID 38 (K): N 117.470 117.470 119.485 -2.015 RESID 38 (K): HA 4.060 4.060 4.004 0.056 RESID 38 (K): C 179.230 179.230 179.287 -0.057 RESID 38 (K): CA 59.450 59.450 59.246 0.204 RESID 38 (K): CB 32.650 32.650 32.239 0.411 RESID 38 (K): H 7.920 7.920 8.101 -0.181 RESID 39 (M): N 118.050 118.050 118.221 -0.171 RESID 39 (M): HA 4.559 4.559 4.118 0.441 RESID 39 (M): C 179.720 179.720 178.450 1.270 RESID 39 (M): CA 57.250 57.250 58.287 -1.037 RESID 39 (M): CB 32.550 32.550 32.079 0.471 RESID 39 (M): H 8.370 8.370 7.731 0.639 RESID 40 (K): N 121.630 121.630 120.298 1.332 RESID 40 (K): HA 3.840 3.840 3.936 -0.096 RESID 40 (K): C 180.150 180.150 179.131 1.019 RESID 40 (K): CA 61.520 61.520 60.219 1.301 RESID 40 (K): CB 32.620 32.620 32.268 0.352 RESID 40 (K): H 9.490 9.490 8.629 0.861 RESID 41 (R): N 118.300 118.300 118.424 -0.124 RESID 41 (R): HA 4.180 4.180 4.153 0.027 RESID 41 (R): C 180.080 180.080 178.004 2.076 RESID 41 (R): CA 59.750 59.750 58.666 1.084 RESID 41 (R): CB 30.010 30.010 30.259 -0.249 RESID 41 (R): H 7.610 7.610 7.921 -0.311 RESID 42 (V): N 121.750 121.750 120.794 0.956 RESID 42 (V): HA 3.745 3.745 3.989 -0.244 RESID 42 (V): C 178.130 178.130 177.523 0.607 RESID 42 (V): CA 66.760 66.760 64.136 2.624 RESID 42 (V): CB 31.520 31.520 32.279 -0.759 RESID 42 (V): H 7.760 7.760 7.808 -0.048 RESID 43 (V): N 120.580 120.580 121.844 -1.264 RESID 43 (V): HA 3.531 3.531 3.517 0.014 RESID 43 (V): C 179.310 179.310 178.508 0.802 RESID 43 (V): CA 67.120 67.120 67.288 -0.168 RESID 43 (V): CB 31.510 31.510 30.801 0.709 RESID 43 (V): H 8.500 8.500 8.595 -0.095 RESID 44 (Q): N 119.280 119.280 116.463 2.817 RESID 44 (Q): HA 4.010 4.010 4.066 -0.056 RESID 44 (Q): C 179.330 179.330 178.505 0.825 RESID 44 (Q): CA 59.060 59.060 58.667 0.393 RESID 44 (Q): CB 28.030 28.030 28.141 -0.111 RESID 44 (Q): H 8.400 8.400 8.666 -0.266 RESID 45 (H): N 119.160 119.160 120.347 -1.187 RESID 45 (H): HA 4.283 4.283 4.321 -0.038 RESID 45 (H): C 178.250 178.250 177.282 0.968 RESID 45 (H): CA 59.950 59.950 60.047 -0.097 RESID 45 (H): CB 27.150 27.150 29.780 -2.630 RESID 45 (H): H 8.190 8.190 8.032 0.158 RESID 46 (T): N 111.110 111.110 115.202 -4.092 RESID 46 (T): HA 3.859 3.859 4.062 -0.203 RESID 46 (T): C 176.350 176.350 177.375 -1.025 RESID 46 (T): CA 65.670 65.670 66.441 -0.771 RESID 46 (T): CB 69.190 69.190 68.942 0.248 RESID 46 (T): H 7.980 7.980 8.458 -0.478 RESID 47 (K): N 120.510 120.510 119.164 1.346 RESID 47 (K): HA 4.090 4.090 4.154 -0.064 RESID 47 (K): C 178.150 178.150 178.884 -0.734 RESID 47 (K): CA 58.750 58.750 58.632 0.118 RESID 47 (K): CB 32.360 32.360 32.443 -0.083 RESID 47 (K): H 7.410 7.410 7.609 -0.199 RESID 48 (G): N 104.210 104.210 105.670 -1.460 RESID 48 (G): C 174.220 174.220 174.806 -0.586 RESID 48 (G): CA 44.753 44.753 45.418 -0.665 RESID 48 (G): H 7.180 7.180 7.874 -0.694 RESID 49 (C): N 123.560 123.560 121.283 2.277 RESID 49 (C): HA 4.010 4.010 4.530 -0.520 RESID 49 (C): C 177.230 177.230 174.344 2.886 RESID 49 (C): CA 61.230 61.230 56.965 4.265 RESID 49 (C): CB 29.850 29.850 26.122 3.728 RESID 49 (C): H 6.981 6.981 7.799 -0.818 RESID 50 (K): N 128.350 128.350 123.010 5.340 RESID 50 (K): HA 4.524 4.524 4.126 0.398 RESID 50 (K): C 178.040 178.040 177.428 0.612 RESID 50 (K): CA 56.750 56.750 57.279 -0.528 RESID 50 (K): CB 32.950 32.950 32.084 0.866 RESID 50 (K): H 8.999 8.999 7.978 1.021 RESID 51 (R): N 122.550 122.550 118.120 4.430 RESID 51 (R): HA 4.428 4.428 4.131 0.297 RESID 51 (R): C 177.410 177.410 178.352 -0.942 RESID 51 (R): CA 57.750 57.750 57.092 0.658 RESID 51 (R): CB 31.860 31.860 28.915 2.945 RESID 51 (R): H 8.558 8.558 8.427 0.131 RESID 52 (K): N 119.040 119.040 120.637 -1.597 RESID 52 (K): HA 4.534 4.534 4.060 0.474 RESID 52 (K): C 177.610 177.610 178.534 -0.924 RESID 52 (K): CA 57.970 57.970 60.123 -2.153 RESID 52 (K): CB 32.350 32.350 32.030 0.320 RESID 52 (K): H 8.490 8.490 8.250 0.240 RESID 53 (T): N 113.034 113.034 107.887 5.147 RESID 53 (T): HA 4.160 4.160 4.313 -0.153 RESID 53 (T): C 175.610 175.610 176.700 -1.090 RESID 53 (T): CA 64.050 64.050 64.023 0.027 RESID 53 (T): CB 69.120 69.120 68.852 0.268 RESID 53 (T): H 7.760 7.760 8.208 -0.448 RESID 54 (N): N 119.860 119.860 121.774 -1.914 RESID 54 (N): HA 4.920 4.920 4.542 0.378 RESID 54 (N): C 176.330 176.330 176.623 -0.293 RESID 54 (N): CA 53.720 53.720 55.725 -2.005 RESID 54 (N): CB 38.350 38.350 38.795 -0.445 RESID 54 (N): H 8.290 8.290 7.951 0.339 RESID 55 (G): N 107.570 107.570 104.551 3.019 RESID 55 (G): C 175.660 175.660 174.413 1.247 RESID 55 (G): CA 45.938 45.938 44.244 1.694 RESID 55 (G): H 8.006 8.006 7.885 0.121 RESID 56 (G): N 107.290 107.290 108.797 -1.507 RESID 56 (G): C 173.710 173.710 174.821 -1.111 RESID 56 (G): CA 45.570 45.570 45.511 0.059 RESID 56 (G): H 7.840 7.840 7.535 0.305 RESID 57 (C): N 122.730 122.730 120.687 2.043 RESID 57 (C): HA 4.505 4.505 4.864 -0.359 RESID 57 (C): C 175.090 175.090 173.326 1.764 RESID 57 (C): CA 55.950 55.950 55.527 0.423 RESID 57 (C): CB 30.760 30.760 28.783 1.977 RESID 57 (C): H 8.048 8.048 7.895 0.153 RESID 58 (P): HA 4.338 4.338 4.709 -0.371 RESID 58 (P): CA 65.050 65.050 62.763 2.287 RESID 58 (P): CB 32.620 32.620 30.574 2.046 RESID 59 (I): N 121.256 121.256 123.360 -2.104 RESID 59 (I): HA 3.818 3.818 4.183 -0.365 RESID 59 (I): C 178.820 178.820 176.125 2.695 RESID 59 (I): CA 64.590 64.590 62.894 1.696 RESID 59 (I): CB 38.890 38.890 39.238 -0.348 RESID 59 (I): H 7.900 7.900 8.813 -0.913 RESID 60 (C): N 123.970 123.970 119.886 4.084 RESID 60 (C): HA 4.117 4.117 4.061 0.056 RESID 60 (C): C 178.110 178.110 177.129 0.981 RESID 60 (C): CA 66.090 66.090 63.621 2.469 RESID 60 (C): CB 29.150 29.150 26.877 2.273 RESID 60 (C): H 8.914 8.914 8.360 0.554 RESID 61 (K): N 117.210 117.210 120.242 -3.032 RESID 61 (K): HA 3.910 3.910 4.110 -0.200 RESID 61 (K): C 179.460 179.460 178.226 1.234 RESID 61 (K): CA 59.970 59.970 59.660 0.310 RESID 61 (K): CB 32.650 32.650 32.479 0.171 RESID 61 (K): H 8.090 8.090 8.257 -0.167 RESID 62 (Q): N 117.780 117.780 118.827 -1.047 RESID 62 (Q): HA 4.203 4.203 4.196 0.007 RESID 62 (Q): C 178.564 178.564 178.791 -0.227 RESID 62 (Q): CA 58.450 58.450 58.178 0.272 RESID 62 (Q): CB 29.140 29.140 29.067 0.073 RESID 62 (Q): H 7.360 7.360 7.484 -0.124 RESID 63 (L): N 119.930 119.930 123.491 -3.561 RESID 63 (L): HA 4.218 4.218 4.055 0.163 RESID 63 (L): C 179.440 179.440 177.853 1.587 RESID 63 (L): CA 58.550 58.550 57.719 0.831 RESID 63 (L): CB 41.910 41.910 41.664 0.246 RESID 63 (L): H 8.075 8.075 8.998 -0.923 RESID 64 (I): N 120.280 120.280 119.864 0.416 RESID 64 (I): HA 3.600 3.600 3.548 0.052 RESID 64 (I): C 177.950 177.950 177.792 0.158 RESID 64 (I): CA 65.250 65.250 65.713 -0.463 RESID 64 (I): CB 37.320 37.320 37.416 -0.096 RESID 64 (I): H 8.466 8.466 8.621 -0.155 RESID 65 (A): N 122.590 122.590 122.241 0.349 RESID 65 (A): HA 4.185 4.185 4.084 0.101 RESID 65 (A): C 181.010 181.010 179.635 1.375 RESID 65 (A): CA 55.220 55.220 55.452 -0.232 RESID 65 (A): CB 18.450 18.450 18.114 0.336 RESID 65 (A): H 7.496 7.496 8.337 -0.841 RESID 66 (L): N 115.599 115.599 120.624 -5.025 RESID 66 (L): HA 4.100 4.100 4.299 -0.199 RESID 66 (L): C 179.380 179.380 178.776 0.604 RESID 66 (L): CA 57.930 57.930 57.772 0.158 RESID 66 (L): CB 41.410 41.410 41.527 -0.117 RESID 66 (L): H 8.139 8.139 8.029 0.110 RESID 67 (A): N 122.670 122.670 121.230 1.440 RESID 67 (A): HA 3.958 3.958 3.801 0.157 RESID 67 (A): C 180.060 180.060 179.449 0.611 RESID 67 (A): CA 55.750 55.750 55.358 0.392 RESID 67 (A): CB 19.220 19.220 18.180 1.040 RESID 67 (A): H 8.770 8.770 8.857 -0.087 RESID 68 (A): N 120.580 120.580 122.346 -1.766 RESID 68 (A): HA 4.142 4.142 4.713 -0.571 RESID 68 (A): C 179.540 179.540 179.624 -0.084 RESID 68 (A): CA 55.450 55.450 54.711 0.739 RESID 68 (A): CB 18.220 18.220 19.043 -0.823 RESID 68 (A): H 8.604 8.604 8.731 -0.127 RESID 69 (Y): HA 4.345 4.345 4.218 0.127 RESID 69 (Y): CA 57.750 57.750 60.575 -2.825 RESID 69 (Y): CB 38.580 38.580 37.376 1.204 RESID 71 (A): HA 4.000 4.000 3.940 0.060 RESID 71 (A): C 179.540 179.540 179.205 0.335 RESID 71 (A): CA 54.850 54.850 55.338 -0.488 RESID 71 (A): CB 19.650 19.650 18.452 1.198 RESID 72 (K): N 114.680 114.680 116.348 -1.668 RESID 72 (K): HA 3.904 3.904 4.012 -0.108 RESID 72 (K): C 177.120 177.120 178.666 -1.546 RESID 72 (K): CA 58.230 58.230 59.160 -0.930 RESID 72 (K): CB 32.340 32.340 32.564 -0.224 RESID 72 (K): H 7.080 7.080 8.149 -1.069 RESID 73 (H): N 113.498 113.498 115.858 -2.360 RESID 73 (H): HA 4.826 4.826 4.495 0.331 RESID 73 (H): C 173.660 173.660 175.748 -2.088 RESID 73 (H): CA 54.380 54.380 58.404 -4.024 RESID 73 (H): CB 30.350 30.350 31.369 -1.019 RESID 73 (H): H 7.250 7.250 7.725 -0.475 RESID 74 (C): N 123.830 123.830 120.741 3.089 RESID 74 (C): HA 4.150 4.150 4.332 -0.182 RESID 74 (C): C 176.480 176.480 174.056 2.424 RESID 74 (C): CA 60.250 60.250 58.697 1.554 RESID 74 (C): CB 29.930 29.930 26.484 3.446 RESID 74 (C): H 7.140 7.140 8.380 -1.240 RESID 75 (Q): N 128.740 128.740 126.156 2.584 RESID 75 (Q): HA 4.685 4.685 4.407 0.278 RESID 75 (Q): C 176.090 176.090 175.093 0.997 RESID 75 (Q): CA 54.900 54.900 55.527 -0.627 RESID 75 (Q): CB 29.840 29.840 27.995 1.845 RESID 75 (Q): H 9.088 9.088 8.682 0.406 RESID 76 (E): N 123.190 123.190 123.327 -0.137 RESID 76 (E): HA 4.480 4.480 4.462 0.018 RESID 76 (E): C 177.030 177.030 174.601 2.429 RESID 76 (E): CA 56.210 56.210 55.647 0.563 RESID 76 (E): CB 30.660 30.660 32.389 -1.729 RESID 76 (E): H 8.390 8.390 7.835 0.555 RESID 77 (N): N 124.760 124.760 118.653 6.107 RESID 77 (N): HA 4.549 4.549 4.788 -0.239 RESID 77 (N): C 176.070 176.070 174.799 1.271 RESID 77 (N): CA 55.100 55.100 52.778 2.322 RESID 77 (N): CB 38.650 38.650 39.028 -0.378 RESID 77 (N): H 8.848 8.848 8.711 0.137 RESID 78 (K): N 120.810 120.810 119.781 1.029 RESID 78 (K): HA 4.460 4.460 4.513 -0.053 RESID 78 (K): C 175.230 175.230 176.071 -0.841 RESID 78 (K): CA 54.920 54.920 54.736 0.184 RESID 78 (K): CB 31.020 31.020 32.930 -1.910 RESID 78 (K): H 8.636 8.636 7.786 0.850 RESID 80 (P): HA 4.710 4.710 4.295 0.415 RESID 80 (P): CA 62.850 62.850 63.357 -0.507 RESID 80 (P): CB 32.150 32.150 30.381 1.769 RESID 81 (V): HA 3.578 3.578 4.325 -0.747 RESID 81 (V): CA 62.350 62.350 58.069 4.281 RESID 81 (V): CB 31.616 31.616 33.378 -1.762 RESID 82 (P): HA 4.850 4.850 3.883 0.967 RESID 82 (P): CA 63.350 63.350 62.576 0.774 RESID 82 (P): CB 32.050 32.050 31.734 0.316 RESID 83 (F): HA 4.160 4.160 4.299 -0.139 RESID 83 (F): CA 58.950 58.950 59.001 -0.051 RESID 83 (F): CB 38.250 38.250 36.402 1.848 RESID 84 (C): HA 4.597 4.597 4.817 -0.220 RESID 84 (C): CA 56.750 56.750 56.348 0.402 RESID 84 (C): CB 30.150 30.150 30.626 -0.476 RESID 85 (L): N 119.930 119.930 120.885 -0.955 RESID 85 (L): HA 3.958 3.958 4.268 -0.310 RESID 85 (L): CA 59.350 59.350 57.029 2.321 RESID 85 (L): CB 38.180 38.180 39.287 -1.107 RESID 85 (L): H 8.220 8.220 8.511 -0.291 RESID 86 (N): N 115.750 115.750 116.827 -1.077 RESID 86 (N): HA 4.580 4.580 5.000 -0.420 RESID 86 (N): CA 51.860 51.860 54.181 -2.321 RESID 86 (N): CB 38.610 38.610 40.904 -2.294 RESID 86 (N): H 7.789 7.789 8.565 -0.776 RESID 87 (I): N 123.260 123.260 119.829 3.431 RESID 87 (I): HA 4.220 4.220 3.934 0.286 RESID 87 (I): CA 61.850 61.850 61.542 0.308 RESID 87 (I): CB 41.330 41.330 38.527 2.803 RESID 87 (I): H 7.160 7.160 8.388 -1.228 RESID 88 (K): HA 4.450 4.450 4.504 -0.054 RESID 88 (K): CA 54.530 54.530 55.515 -0.985 RESID 88 (K): CB 31.450 31.450 31.248 0.202 RESID 89 (Q): HA 4.450 4.450 4.449 0.001 RESID 89 (Q): CA 56.210 56.210 55.267 0.943 RESID 89 (Q): CB 29.250 29.250 29.474 -0.224 N HA C CA CB H RESID 3 (Q): 4.869 -0.054 0.963 0.151 0.547 0.506 RESID 4 (S): 4.107 0.162 -0.302 -3.650 1.676 -0.078 RESID 5 (P): ----- 0.039 2.371 0.422 0.078 ----- RESID 6 (G): 3.735 ----- 0.390 1.172 ----- 0.709 RESID 7 (D): -1.114 0.328 0.253 -2.212 0.164 0.441 RESID 8 (S): 2.695 0.079 -0.404 -1.738 0.258 -0.262 RESID 9 (R): 0.808 0.154 -0.575 -0.598 0.380 0.781 RESID 10 (R): 0.191 0.145 -0.716 -1.519 0.120 0.133 RESID 11 (L): 2.006 0.136 1.302 -1.161 0.601 -0.790 RESID 12 (S): 0.980 0.077 0.126 -1.113 0.487 0.521 RESID 13 (I): 3.460 -0.170 0.186 0.960 0.503 0.516 RESID 14 (Q): -2.764 0.098 1.010 -0.257 -0.932 -0.954 RESID 15 (R): 0.585 0.084 1.301 0.204 0.135 -0.013 RESID 16 (A): -0.020 -0.156 0.510 0.654 0.275 0.531 RESID 17 (I): -1.477 0.386 0.301 -1.112 0.007 -0.167 RESID 18 (Q): -0.053 0.289 1.147 -0.085 -0.348 -0.432 RESID 19 (S): -0.122 0.198 0.169 -0.242 0.225 -0.196 RESID 20 (L): 1.043 0.121 -0.878 0.383 0.452 0.156 RESID 21 (V): 0.116 -0.036 1.305 -0.772 -0.317 -0.409 RESID 22 (H): -3.363 0.023 1.603 -0.063 -1.889 -0.188 RESID 23 (A): 0.769 0.071 1.385 0.756 0.950 0.174 RESID 24 (A): -2.838 0.051 -0.870 -0.225 0.134 0.735 RESID 25 (Q): -4.690 0.301 -1.206 -2.355 0.607 -0.942 RESID 26 (C): 3.808 -0.304 3.313 2.053 0.846 -1.014 RESID 27 (R): 2.869 0.096 1.371 -0.078 1.006 0.346 RESID 28 (N): -0.852 0.085 1.004 -1.068 -1.656 -0.188 RESID 29 (A): 3.347 -0.087 1.580 0.635 -0.894 0.513 RESID 30 (N): -0.280 -0.023 -0.019 -0.471 -0.626 0.231 RESID 31 (C): 2.149 -0.316 1.779 1.644 1.365 -0.566 RESID 32 (S): 0.817 0.032 1.893 0.793 1.534 0.112 RESID 33 (L): -0.544 -0.461 2.634 2.950 -2.118 0.998 RESID 34 (P): ----- -0.130 0.371 0.013 0.170 ----- RESID 35 (S): -0.571 -0.194 -1.844 -0.427 0.301 -0.405 RESID 36 (C): 2.205 0.107 0.655 1.001 1.832 -0.637 RESID 37 (Q): -3.150 0.210 1.481 0.872 -0.532 -0.455 RESID 38 (K): -2.015 0.056 -0.057 0.204 0.411 -0.181 RESID 39 (M): -0.171 0.441 1.270 -1.037 0.471 0.639 RESID 40 (K): 1.332 -0.096 1.019 1.301 0.352 0.861 RESID 41 (R): -0.124 0.027 2.076 1.084 -0.249 -0.311 RESID 42 (V): 0.956 -0.244 0.607 2.624 -0.759 -0.048 RESID 43 (V): -1.264 0.014 0.802 -0.168 0.709 -0.095 RESID 44 (Q): 2.817 -0.056 0.825 0.393 -0.111 -0.266 RESID 45 (H): -1.187 -0.038 0.968 -0.097 -2.630 0.158 RESID 46 (T): -4.092 -0.203 -1.025 -0.771 0.248 -0.478 RESID 47 (K): 1.346 -0.064 -0.734 0.118 -0.083 -0.199 RESID 48 (G): -1.460 ----- -0.586 -0.665 ----- -0.694 RESID 49 (C): 2.277 -0.520 2.886 4.265 3.728 -0.818 RESID 50 (K): 5.340 0.398 0.612 -0.528 0.866 1.021 RESID 51 (R): 4.430 0.297 -0.942 0.658 2.945 0.131 RESID 52 (K): -1.597 0.474 -0.924 -2.153 0.320 0.240 RESID 53 (T): 5.147 -0.153 -1.090 0.027 0.268 -0.448 RESID 54 (N): -1.914 0.378 -0.293 -2.005 -0.445 0.339 RESID 55 (G): 3.019 ----- 1.247 1.694 ----- 0.121 RESID 56 (G): -1.507 ----- -1.111 0.059 ----- 0.305 RESID 57 (C): 2.043 -0.359 1.764 0.423 1.977 0.153 RESID 58 (P): ----- -0.371 ----- 2.287 2.046 ----- RESID 59 (I): -2.104 -0.365 2.695 1.696 -0.348 -0.913 RESID 60 (C): 4.084 0.056 0.981 2.469 2.273 0.554 RESID 61 (K): -3.032 -0.200 1.234 0.310 0.171 -0.167 RESID 62 (Q): -1.047 0.007 -0.227 0.272 0.073 -0.124 RESID 63 (L): -3.561 0.163 1.587 0.831 0.246 -0.923 RESID 64 (I): 0.416 0.052 0.158 -0.463 -0.096 -0.155 RESID 65 (A): 0.349 0.101 1.375 -0.232 0.336 -0.841 RESID 66 (L): -5.025 -0.199 0.604 0.158 -0.117 0.110 RESID 67 (A): 1.440 0.157 0.611 0.392 1.040 -0.087 RESID 68 (A): -1.766 -0.571 -0.084 0.739 -0.823 -0.127 RESID 69 (Y): ----- 0.127 ----- -2.825 1.204 ----- RESID 71 (A): ----- 0.060 0.335 -0.488 1.198 ----- RESID 72 (K): -1.668 -0.108 -1.546 -0.930 -0.224 -1.069 RESID 73 (H): -2.360 0.331 -2.088 -4.024 -1.019 -0.475 RESID 74 (C): 3.089 -0.182 2.424 1.554 3.446 -1.240 RESID 75 (Q): 2.584 0.278 0.997 -0.627 1.845 0.406 RESID 76 (E): -0.137 0.018 2.429 0.563 -1.729 0.555 RESID 77 (N): 6.107 -0.239 1.271 2.322 -0.378 0.137 RESID 78 (K): 1.029 -0.053 -0.841 0.184 -1.910 0.850 RESID 80 (P): ----- 0.415 ----- -0.507 1.769 ----- RESID 81 (V): ----- -0.747 ----- 4.281 -1.762 ----- RESID 82 (P): ----- 0.967 ----- 0.774 0.316 ----- RESID 83 (F): ----- -0.139 ----- -0.051 1.848 ----- RESID 84 (C): ----- -0.220 ----- 0.402 -0.476 ----- RESID 85 (L): -0.955 -0.310 ----- 2.321 -1.107 -0.291 RESID 86 (N): -1.077 -0.420 ----- -2.321 -2.294 -0.776 RESID 87 (I): 3.431 0.286 ----- 0.308 2.803 -1.228 RESID 88 (K): ----- -0.054 ----- -0.985 0.202 ----- RESID 89 (Q): ----- 0.001 ----- 0.943 -0.224 ----- DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 73 Average Difference: -0.437 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 90 Average Difference: -0.017 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 74 Average Difference: -0.578 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 86 Average Difference: -0.114 +/- 1.461 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 82 Average Difference: -0.260 +/- 1.224 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 73 Average Difference: 0.078 +/- 0.560 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.039 0.376 RESID 2 (T): C 174.580 174.580 174.721 -0.141 RESID 2 (T): CA 62.450 62.450 63.592 -1.142 RESID 2 (T): CB 70.050 70.050 69.243 0.807 RESID 3 (Q): N 123.423 123.423 117.715 5.708 RESID 3 (Q): HA 4.480 4.480 4.570 -0.090 RESID 3 (Q): C 176.040 176.040 174.540 1.500 RESID 3 (Q): CA 55.950 55.950 55.765 0.185 RESID 3 (Q): CB 30.550 30.550 30.251 0.299 RESID 3 (Q): H 8.536 8.536 8.062 0.474 RESID 4 (S): N 119.390 119.390 116.930 2.460 RESID 4 (S): HA 4.834 4.834 4.776 0.058 RESID 4 (S): C 173.640 173.640 173.569 0.071 RESID 4 (S): CA 56.250 56.250 59.058 -2.808 RESID 4 (S): CB 63.400 63.400 61.810 1.590 RESID 4 (S): H 8.150 8.150 8.549 -0.399 RESID 5 (P): HA 4.480 4.480 4.448 0.032 RESID 5 (P): C 178.180 178.180 176.316 1.864 RESID 5 (P): CA 64.040 64.040 63.543 0.497 RESID 5 (P): CB 32.120 32.120 31.998 0.122 RESID 6 (G): N 108.600 108.600 105.874 2.726 RESID 6 (G): C 174.930 174.930 174.383 0.547 RESID 6 (G): CA 45.750 45.750 44.562 1.188 RESID 6 (G): H 8.470 8.470 7.509 0.961 RESID 7 (D): N 121.260 121.260 122.911 -1.651 RESID 7 (D): HA 4.660 4.660 4.402 0.258 RESID 7 (D): C 177.580 177.580 177.456 0.124 RESID 7 (D): CA 55.200 55.200 57.289 -2.089 RESID 7 (D): CB 41.400 41.400 41.538 -0.138 RESID 7 (D): H 8.130 8.130 8.604 -0.474 RESID 8 (S): N 116.818 116.818 113.829 2.989 RESID 8 (S): HA 4.340 4.340 4.270 0.070 RESID 8 (S): C 176.310 176.310 176.729 -0.419 RESID 8 (S): CA 60.050 60.050 61.049 -0.999 RESID 8 (S): CB 63.190 63.190 63.043 0.147 RESID 8 (S): H 8.372 8.372 8.439 -0.067 RESID 9 (R): N 123.150 123.150 121.280 1.870 RESID 9 (R): HA 4.260 4.260 4.126 0.134 RESID 9 (R): C 177.710 177.710 178.184 -0.474 RESID 9 (R): CA 58.050 58.050 58.621 -0.571 RESID 9 (R): CB 30.350 30.350 29.976 0.374 RESID 9 (R): H 8.308 8.308 7.582 0.726 RESID 10 (R): N 119.940 119.940 120.327 -0.387 RESID 10 (R): HA 4.110 4.110 4.061 0.049 RESID 10 (R): C 178.180 178.180 178.658 -0.478 RESID 10 (R): CA 58.420 58.420 59.644 -1.224 RESID 10 (R): CB 30.260 30.260 30.052 0.208 RESID 10 (R): H 8.075 8.075 7.840 0.235 RESID 11 (L): N 121.060 121.060 118.311 2.749 RESID 11 (L): HA 4.225 4.225 4.044 0.181 RESID 11 (L): C 179.950 179.950 179.111 0.839 RESID 11 (L): CA 57.450 57.450 58.546 -1.096 RESID 11 (L): CB 41.910 41.910 41.706 0.204 RESID 11 (L): H 8.160 8.160 8.811 -0.651 RESID 12 (S): N 116.470 116.470 115.369 1.101 RESID 12 (S): HA 4.317 4.317 4.190 0.127 RESID 12 (S): C 176.960 176.960 176.690 0.270 RESID 12 (S): CA 60.760 60.760 61.709 -0.949 RESID 12 (S): CB 63.350 63.350 62.958 0.392 RESID 12 (S): H 8.179 8.179 7.822 0.357 RESID 13 (I): N 123.740 123.740 121.569 2.171 RESID 13 (I): HA 3.690 3.690 3.650 0.040 RESID 13 (I): C 177.660 177.660 177.550 0.110 RESID 13 (I): CA 64.930 64.930 64.743 0.187 RESID 13 (I): CB 37.650 37.650 37.105 0.546 RESID 13 (I): H 8.130 8.130 8.275 -0.145 RESID 14 (Q): N 119.220 119.220 121.256 -2.036 RESID 14 (Q): HA 4.040 4.040 3.808 0.232 RESID 14 (Q): C 179.490 179.490 178.293 1.197 RESID 14 (Q): CA 59.750 59.750 60.059 -0.309 RESID 14 (Q): CB 27.730 27.730 28.601 -0.871 RESID 14 (Q): H 8.113 8.113 9.063 -0.950 RESID 15 (R): N 119.160 119.160 118.339 0.821 RESID 15 (R): HA 4.150 4.150 4.295 -0.145 RESID 15 (R): C 179.460 179.460 178.371 1.089 RESID 15 (R): CA 59.150 59.150 59.157 -0.007 RESID 15 (R): CB 30.090 30.090 30.052 0.038 RESID 15 (R): H 8.200 8.200 8.155 0.045 RESID 16 (A): N 124.140 124.140 124.184 -0.044 RESID 16 (A): HA 3.990 3.990 4.115 -0.125 RESID 16 (A): C 180.230 180.230 179.742 0.488 RESID 16 (A): CA 55.550 55.550 54.955 0.595 RESID 16 (A): CB 18.750 18.750 18.442 0.308 RESID 16 (A): H 8.071 8.071 7.581 0.490 RESID 17 (I): N 118.180 118.180 119.728 -1.548 RESID 17 (I): HA 3.712 3.712 3.409 0.303 RESID 17 (I): C 178.210 178.210 177.938 0.272 RESID 17 (I): CA 64.870 64.870 66.027 -1.157 RESID 17 (I): CB 37.640 37.640 37.734 -0.094 RESID 17 (I): H 8.534 8.534 8.771 -0.237 RESID 18 (Q): N 118.960 118.960 119.135 -0.175 RESID 18 (Q): HA 4.134 4.134 3.886 0.248 RESID 18 (Q): C 180.050 180.050 178.950 1.100 RESID 18 (Q): CA 59.340 59.340 59.509 -0.169 RESID 18 (Q): CB 28.030 28.030 28.450 -0.420 RESID 18 (Q): H 8.200 8.200 8.764 -0.564 RESID 19 (S): N 116.320 116.320 116.367 -0.047 RESID 19 (S): HA 4.388 4.388 4.159 0.229 RESID 19 (S): C 176.460 176.460 176.300 0.160 RESID 19 (S): CA 62.250 62.250 62.408 -0.158 RESID 19 (S): CB 63.270 63.270 63.106 0.164 RESID 19 (S): H 8.190 8.190 8.362 -0.172 RESID 20 (L): N 125.540 125.540 124.150 1.390 RESID 20 (L): HA 4.075 4.075 3.988 0.087 RESID 20 (L): C 177.640 177.640 178.418 -0.778 RESID 20 (L): CA 58.750 58.750 58.470 0.280 RESID 20 (L): CB 42.390 42.390 41.915 0.475 RESID 20 (L): H 8.290 8.290 8.141 0.149 RESID 21 (V): N 118.690 118.690 118.545 0.145 RESID 21 (V): HA 3.356 3.356 3.517 -0.161 RESID 21 (V): C 178.770 178.770 177.650 1.120 RESID 21 (V): CA 66.850 66.850 67.430 -0.580 RESID 21 (V): CB 31.450 31.450 31.398 0.052 RESID 21 (V): H 8.532 8.532 8.950 -0.418 RESID 22 (H): N 116.230 116.230 119.715 -3.485 RESID 22 (H): HA 4.230 4.230 4.190 0.040 RESID 22 (H): C 178.420 178.420 176.983 1.437 RESID 22 (H): CA 59.980 59.980 60.033 -0.054 RESID 22 (H): CB 27.830 27.830 29.986 -2.156 RESID 22 (H): H 7.980 7.980 7.963 0.017 RESID 23 (A): N 121.520 121.520 120.417 1.103 RESID 23 (A): HA 4.225 4.225 4.222 0.003 RESID 23 (A): C 179.540 179.540 178.989 0.551 RESID 23 (A): CA 55.250 55.250 54.507 0.743 RESID 23 (A): CB 19.550 19.550 18.370 1.179 RESID 23 (A): H 8.640 8.640 8.568 0.072 RESID 24 (A): N 116.860 116.860 121.040 -4.180 RESID 24 (A): HA 4.100 4.100 4.075 0.025 RESID 24 (A): C 178.130 178.130 178.834 -0.704 RESID 24 (A): CA 54.090 54.090 54.299 -0.209 RESID 24 (A): CB 18.750 18.750 18.877 -0.127 RESID 24 (A): H 8.260 8.260 7.943 0.317 RESID 25 (Q): N 112.450 112.450 117.494 -5.044 RESID 25 (Q): HA 4.495 4.495 4.178 0.317 RESID 25 (Q): C 174.940 174.940 176.053 -1.113 RESID 25 (Q): CA 54.650 54.650 57.119 -2.469 RESID 25 (Q): CB 30.650 30.650 30.451 0.199 RESID 25 (Q): H 7.260 7.260 8.247 -0.987 RESID 26 (C): N 124.510 124.510 119.711 4.799 RESID 26 (C): HA 3.915 3.915 4.423 -0.508 RESID 26 (C): C 176.690 176.690 173.557 3.133 RESID 26 (C): CA 60.980 60.980 57.752 3.228 RESID 26 (C): CB 29.350 29.350 28.454 0.896 RESID 26 (C): H 7.365 7.365 8.383 -1.018 RESID 27 (R): N 129.870 129.870 127.923 1.947 RESID 27 (R): HA 4.635 4.635 4.496 0.139 RESID 27 (R): C 175.660 175.660 174.325 1.335 RESID 27 (R): CA 54.550 54.550 54.691 -0.141 RESID 27 (R): CB 30.350 30.350 28.738 1.612 RESID 27 (R): H 8.880 8.880 8.475 0.405 RESID 28 (N): N 120.810 120.810 122.422 -1.612 RESID 28 (N): HA 4.870 4.870 4.824 0.046 RESID 28 (N): C 176.120 176.120 175.148 0.972 RESID 28 (N): CA 51.930 51.930 53.293 -1.363 RESID 28 (N): CB 39.060 39.060 40.113 -1.053 RESID 28 (N): H 7.980 7.980 8.139 -0.159 RESID 29 (A): N 130.470 130.470 126.615 3.855 RESID 29 (A): HA 4.133 4.133 4.180 -0.047 RESID 29 (A): C 178.380 178.380 177.006 1.374 RESID 29 (A): CA 54.290 54.290 54.099 0.191 RESID 29 (A): CB 18.370 18.370 19.108 -0.738 RESID 29 (A): H 9.134 9.134 8.567 0.567 RESID 30 (N): N 114.590 114.590 113.922 0.668 RESID 30 (N): HA 4.875 4.875 4.899 -0.024 RESID 30 (N): C 174.530 174.530 174.786 -0.256 RESID 30 (N): CA 51.930 51.930 52.321 -0.391 RESID 30 (N): CB 38.910 38.910 39.548 -0.638 RESID 30 (N): H 8.114 8.114 7.868 0.246 RESID 31 (C): N 123.270 123.270 121.651 1.619 RESID 31 (C): HA 4.050 4.050 4.336 -0.286 RESID 31 (C): C 177.170 177.170 174.241 2.929 RESID 31 (C): CA 61.880 61.880 60.223 1.657 RESID 31 (C): CB 30.010 30.010 28.803 1.206 RESID 31 (C): H 7.210 7.210 7.601 -0.391 RESID 32 (S): N 124.300 124.300 120.767 3.533 RESID 32 (S): HA 4.609 4.609 4.654 -0.045 RESID 32 (S): C 175.020 175.020 173.332 1.688 RESID 32 (S): CA 58.010 58.010 57.125 0.885 RESID 32 (S): CB 64.120 64.120 62.664 1.456 RESID 32 (S): H 8.767 8.767 8.372 0.395 RESID 33 (L): N 128.860 128.860 129.343 -0.483 RESID 33 (L): HA 4.538 4.538 4.928 -0.390 RESID 33 (L): C 177.230 177.230 174.803 2.427 RESID 33 (L): CA 54.450 54.450 51.093 3.357 RESID 33 (L): CB 40.970 40.970 42.645 -1.675 RESID 33 (L): H 8.546 8.546 7.567 0.979 RESID 34 (P): HA 4.370 4.370 4.352 0.018 RESID 34 (P): C 178.640 178.640 178.616 0.024 RESID 34 (P): CA 65.530 65.530 65.554 -0.024 RESID 34 (P): CB 31.970 31.970 31.905 0.065 RESID 35 (S): N 111.940 111.940 113.892 -1.952 RESID 35 (S): HA 4.127 4.127 4.380 -0.253 RESID 35 (S): C 174.750 174.750 176.197 -1.447 RESID 35 (S): CA 60.100 60.100 61.236 -1.136 RESID 35 (S): CB 62.910 62.910 62.847 0.063 RESID 35 (S): H 8.350 8.350 8.576 -0.226 RESID 36 (C): N 125.790 125.790 122.481 3.309 RESID 36 (C): HA 4.215 4.215 4.043 0.172 RESID 36 (C): C 177.070 177.070 176.401 0.669 RESID 36 (C): CA 63.900 63.900 62.651 1.249 RESID 36 (C): CB 29.650 29.650 26.758 2.892 RESID 36 (C): H 7.490 7.490 8.082 -0.592 RESID 37 (Q): N 115.860 115.860 118.835 -2.975 RESID 37 (Q): HA 4.010 4.010 3.855 0.155 RESID 37 (Q): C 179.690 179.690 178.265 1.425 RESID 37 (Q): CA 59.980 59.980 59.191 0.789 RESID 37 (Q): CB 27.820 27.820 28.195 -0.375 RESID 37 (Q): H 8.170 8.170 8.658 -0.488 RESID 38 (K): N 117.470 117.470 119.896 -2.426 RESID 38 (K): HA 4.060 4.060 3.998 0.062 RESID 38 (K): C 179.230 179.230 179.364 -0.134 RESID 38 (K): CA 59.450 59.450 59.269 0.181 RESID 38 (K): CB 32.650 32.650 32.176 0.474 RESID 38 (K): H 7.920 7.920 7.887 0.033 RESID 39 (M): N 118.050 118.050 117.821 0.229 RESID 39 (M): HA 4.559 4.559 4.151 0.408 RESID 39 (M): C 179.720 179.720 178.444 1.276 RESID 39 (M): CA 57.250 57.250 58.162 -0.912 RESID 39 (M): CB 32.550 32.550 32.073 0.477 RESID 39 (M): H 8.370 8.370 7.709 0.661 RESID 40 (K): N 121.630 121.630 120.788 0.842 RESID 40 (K): HA 3.840 3.840 4.140 -0.300 RESID 40 (K): C 180.150 180.150 179.182 0.968 RESID 40 (K): CA 61.520 61.520 59.975 1.545 RESID 40 (K): CB 32.620 32.620 32.320 0.300 RESID 40 (K): H 9.490 9.490 8.131 1.359 RESID 41 (R): N 118.300 118.300 118.606 -0.306 RESID 41 (R): HA 4.180 4.180 4.131 0.049 RESID 41 (R): C 180.080 180.080 178.075 2.005 RESID 41 (R): CA 59.750 59.750 58.858 0.892 RESID 41 (R): CB 30.010 30.010 30.182 -0.172 RESID 41 (R): H 7.610 7.610 8.432 -0.822 RESID 42 (V): N 121.750 121.750 120.199 1.551 RESID 42 (V): HA 3.745 3.745 3.986 -0.241 RESID 42 (V): C 178.130 178.130 177.597 0.533 RESID 42 (V): CA 66.760 66.760 65.235 1.525 RESID 42 (V): CB 31.520 31.520 32.438 -0.918 RESID 42 (V): H 7.760 7.760 7.813 -0.053 RESID 43 (V): N 120.580 120.580 122.034 -1.454 RESID 43 (V): HA 3.531 3.531 3.490 0.041 RESID 43 (V): C 179.310 179.310 178.152 1.158 RESID 43 (V): CA 67.120 67.120 67.448 -0.328 RESID 43 (V): CB 31.510 31.510 31.481 0.029 RESID 43 (V): H 8.500 8.500 8.483 0.017 RESID 44 (Q): N 119.280 119.280 116.575 2.705 RESID 44 (Q): HA 4.010 4.010 4.086 -0.076 RESID 44 (Q): C 179.330 179.330 178.388 0.942 RESID 44 (Q): CA 59.060 59.060 58.539 0.520 RESID 44 (Q): CB 28.030 28.030 28.068 -0.038 RESID 44 (Q): H 8.400 8.400 8.672 -0.272 RESID 45 (H): N 119.160 119.160 120.136 -0.976 RESID 45 (H): HA 4.283 4.283 4.317 -0.034 RESID 45 (H): C 178.250 178.250 177.124 1.126 RESID 45 (H): CA 59.950 59.950 59.935 0.014 RESID 45 (H): CB 27.150 27.150 29.935 -2.785 RESID 45 (H): H 8.190 8.190 7.955 0.235 RESID 46 (T): N 111.110 111.110 114.576 -3.466 RESID 46 (T): HA 3.859 3.859 4.152 -0.293 RESID 46 (T): C 176.350 176.350 177.624 -1.274 RESID 46 (T): CA 65.670 65.670 66.115 -0.445 RESID 46 (T): CB 69.190 69.190 68.836 0.354 RESID 46 (T): H 7.980 7.980 8.270 -0.290 RESID 47 (K): N 120.510 120.510 120.000 0.510 RESID 47 (K): HA 4.090 4.090 4.130 -0.040 RESID 47 (K): C 178.150 178.150 179.167 -1.017 RESID 47 (K): CA 58.750 58.750 58.831 -0.081 RESID 47 (K): CB 32.360 32.360 32.460 -0.100 RESID 47 (K): H 7.410 7.410 7.902 -0.492 RESID 48 (G): N 104.210 104.210 105.124 -0.914 RESID 48 (G): C 174.220 174.220 174.817 -0.597 RESID 48 (G): CA 44.753 44.753 45.331 -0.578 RESID 48 (G): H 7.180 7.180 7.832 -0.652 RESID 49 (C): N 123.560 123.560 121.490 2.070 RESID 49 (C): HA 4.010 4.010 4.511 -0.501 RESID 49 (C): C 177.230 177.230 174.382 2.848 RESID 49 (C): CA 61.230 61.230 57.744 3.486 RESID 49 (C): CB 29.850 29.850 26.746 3.104 RESID 49 (C): H 6.981 6.981 7.937 -0.956 RESID 50 (K): N 128.350 128.350 123.027 5.323 RESID 50 (K): HA 4.524 4.524 4.084 0.440 RESID 50 (K): C 178.040 178.040 177.514 0.526 RESID 50 (K): CA 56.750 56.750 57.631 -0.881 RESID 50 (K): CB 32.950 32.950 32.115 0.835 RESID 50 (K): H 8.999 8.999 8.082 0.917 RESID 51 (R): N 122.550 122.550 118.061 4.489 RESID 51 (R): HA 4.428 4.428 4.086 0.342 RESID 51 (R): C 177.410 177.410 177.616 -0.206 RESID 51 (R): CA 57.750 57.750 57.314 0.436 RESID 51 (R): CB 31.860 31.860 29.105 2.755 RESID 51 (R): H 8.558 8.558 8.411 0.147 RESID 52 (K): N 119.040 119.040 119.767 -0.727 RESID 52 (K): HA 4.534 4.534 4.054 0.480 RESID 52 (K): C 177.610 177.610 178.808 -1.198 RESID 52 (K): CA 57.970 57.970 59.847 -1.877 RESID 52 (K): CB 32.350 32.350 32.019 0.331 RESID 52 (K): H 8.490 8.490 8.155 0.335 RESID 53 (T): N 113.034 113.034 109.018 4.016 RESID 53 (T): HA 4.160 4.160 4.252 -0.092 RESID 53 (T): C 175.610 175.610 175.621 -0.011 RESID 53 (T): CA 64.050 64.050 64.173 -0.123 RESID 53 (T): CB 69.120 69.120 68.307 0.813 RESID 53 (T): H 7.760 7.760 8.179 -0.419 RESID 54 (N): N 119.860 119.860 119.875 -0.015 RESID 54 (N): HA 4.920 4.920 4.527 0.393 RESID 54 (N): C 176.330 176.330 176.524 -0.194 RESID 54 (N): CA 53.720 53.720 55.533 -1.813 RESID 54 (N): CB 38.350 38.350 39.125 -0.775 RESID 54 (N): H 8.290 8.290 7.750 0.540 RESID 55 (G): N 107.570 107.570 105.906 1.664 RESID 55 (G): C 175.660 175.660 174.760 0.900 RESID 55 (G): CA 45.938 45.938 45.113 0.825 RESID 55 (G): H 8.006 8.006 7.799 0.207 RESID 56 (G): N 107.290 107.290 107.759 -0.469 RESID 56 (G): C 173.710 173.710 173.927 -0.217 RESID 56 (G): CA 45.570 45.570 45.338 0.232 RESID 56 (G): H 7.840 7.840 7.683 0.157 RESID 57 (C): N 122.730 122.730 121.692 1.038 RESID 57 (C): HA 4.505 4.505 4.831 -0.326 RESID 57 (C): C 175.090 175.090 173.854 1.236 RESID 57 (C): CA 55.950 55.950 55.716 0.234 RESID 57 (C): CB 30.760 30.760 27.266 3.494 RESID 57 (C): H 8.048 8.048 8.034 0.014 RESID 58 (P): HA 4.338 4.338 4.707 -0.369 RESID 58 (P): CA 65.050 65.050 63.019 2.031 RESID 58 (P): CB 32.620 32.620 30.313 2.307 RESID 59 (I): N 121.256 121.256 122.409 -1.153 RESID 59 (I): HA 3.818 3.818 4.102 -0.284 RESID 59 (I): C 178.820 178.820 176.662 2.158 RESID 59 (I): CA 64.590 64.590 63.254 1.336 RESID 59 (I): CB 38.890 38.890 39.216 -0.326 RESID 59 (I): H 7.900 7.900 8.634 -0.734 RESID 60 (C): N 123.970 123.970 119.496 4.474 RESID 60 (C): HA 4.117 4.117 4.043 0.074 RESID 60 (C): C 178.110 178.110 176.497 1.613 RESID 60 (C): CA 66.090 66.090 63.995 2.095 RESID 60 (C): CB 29.150 29.150 26.892 2.258 RESID 60 (C): H 8.914 8.914 8.577 0.337 RESID 61 (K): N 117.210 117.210 119.415 -2.205 RESID 61 (K): HA 3.910 3.910 4.063 -0.153 RESID 61 (K): C 179.460 179.460 178.180 1.280 RESID 61 (K): CA 59.970 59.970 59.413 0.557 RESID 61 (K): CB 32.650 32.650 32.354 0.296 RESID 61 (K): H 8.090 8.090 8.146 -0.056 RESID 62 (Q): N 117.780 117.780 118.914 -1.134 RESID 62 (Q): HA 4.203 4.203 4.054 0.149 RESID 62 (Q): C 178.564 178.564 178.683 -0.119 RESID 62 (Q): CA 58.450 58.450 58.081 0.369 RESID 62 (Q): CB 29.140 29.140 28.776 0.364 RESID 62 (Q): H 7.360 7.360 7.542 -0.182 RESID 63 (L): N 119.930 119.930 123.325 -3.395 RESID 63 (L): HA 4.218 4.218 4.038 0.180 RESID 63 (L): C 179.440 179.440 177.748 1.692 RESID 63 (L): CA 58.550 58.550 57.657 0.893 RESID 63 (L): CB 41.910 41.910 41.712 0.198 RESID 63 (L): H 8.075 8.075 8.607 -0.532 RESID 64 (I): N 120.280 120.280 120.015 0.265 RESID 64 (I): HA 3.600 3.600 3.683 -0.083 RESID 64 (I): C 177.950 177.950 178.216 -0.266 RESID 64 (I): CA 65.250 65.250 65.524 -0.274 RESID 64 (I): CB 37.320 37.320 37.589 -0.269 RESID 64 (I): H 8.466 8.466 8.644 -0.178 RESID 65 (A): N 122.590 122.590 121.442 1.148 RESID 65 (A): HA 4.185 4.185 2.852 1.333 RESID 65 (A): C 181.010 181.010 179.335 1.675 RESID 65 (A): CA 55.220 55.220 54.663 0.557 RESID 65 (A): CB 18.450 18.450 17.921 0.530 RESID 65 (A): H 7.496 7.496 8.094 -0.598 RESID 66 (L): N 115.599 115.599 120.528 -4.929 RESID 66 (L): HA 4.100 4.100 4.022 0.078 RESID 66 (L): C 179.380 179.380 178.833 0.547 RESID 66 (L): CA 57.930 57.930 57.602 0.328 RESID 66 (L): CB 41.410 41.410 41.634 -0.224 RESID 66 (L): H 8.139 8.139 7.669 0.470 RESID 67 (A): N 122.670 122.670 120.977 1.693 RESID 67 (A): HA 3.958 3.958 4.013 -0.055 RESID 67 (A): C 180.060 180.060 179.553 0.507 RESID 67 (A): CA 55.750 55.750 55.249 0.501 RESID 67 (A): CB 19.220 19.220 18.194 1.026 RESID 67 (A): H 8.770 8.770 8.940 -0.170 RESID 68 (A): N 120.580 120.580 120.691 -0.111 RESID 68 (A): HA 4.142 4.142 4.161 -0.019 RESID 68 (A): C 179.540 179.540 179.502 0.038 RESID 68 (A): CA 55.450 55.450 54.859 0.591 RESID 68 (A): CB 18.220 18.220 18.860 -0.640 RESID 68 (A): H 8.604 8.604 8.244 0.360 RESID 69 (Y): HA 4.345 4.345 4.355 -0.010 RESID 69 (Y): CA 57.750 57.750 58.247 -0.497 RESID 69 (Y): CB 38.580 38.580 37.254 1.326 RESID 71 (A): HA 4.000 4.000 3.933 0.067 RESID 71 (A): C 179.540 179.540 180.399 -0.859 RESID 71 (A): CA 54.850 54.850 54.980 -0.130 RESID 71 (A): CB 19.650 19.650 18.392 1.258 RESID 72 (K): N 114.680 114.680 117.304 -2.624 RESID 72 (K): HA 3.904 3.904 4.035 -0.131 RESID 72 (K): C 177.120 177.120 177.708 -0.588 RESID 72 (K): CA 58.230 58.230 59.106 -0.876 RESID 72 (K): CB 32.340 32.340 32.582 -0.242 RESID 72 (K): H 7.080 7.080 8.276 -1.196 RESID 73 (H): N 113.498 113.498 115.493 -1.995 RESID 73 (H): HA 4.826 4.826 4.772 0.054 RESID 73 (H): C 173.660 173.660 174.173 -0.513 RESID 73 (H): CA 54.380 54.380 54.956 -0.576 RESID 73 (H): CB 30.350 30.350 30.677 -0.327 RESID 73 (H): H 7.250 7.250 7.990 -0.740 RESID 74 (C): N 123.830 123.830 121.955 1.875 RESID 74 (C): HA 4.150 4.150 4.454 -0.304 RESID 74 (C): C 176.480 176.480 173.528 2.952 RESID 74 (C): CA 60.250 60.250 56.861 3.389 RESID 74 (C): CB 29.930 29.930 27.118 2.812 RESID 74 (C): H 7.140 7.140 8.023 -0.883 RESID 75 (Q): N 128.740 128.740 127.811 0.929 RESID 75 (Q): HA 4.685 4.685 4.338 0.346 RESID 75 (Q): C 176.090 176.090 174.589 1.501 RESID 75 (Q): CA 54.900 54.900 55.598 -0.698 RESID 75 (Q): CB 29.840 29.840 28.110 1.730 RESID 75 (Q): H 9.088 9.088 8.671 0.417 RESID 76 (E): N 123.190 123.190 124.467 -1.277 RESID 76 (E): HA 4.480 4.480 4.398 0.082 RESID 76 (E): C 177.030 177.030 174.866 2.164 RESID 76 (E): CA 56.210 56.210 55.651 0.559 RESID 76 (E): CB 30.660 30.660 32.322 -1.662 RESID 76 (E): H 8.390 8.390 7.716 0.674 RESID 77 (N): N 124.760 124.760 124.598 0.162 RESID 77 (N): HA 4.549 4.549 4.829 -0.280 RESID 77 (N): C 176.070 176.070 176.008 0.062 RESID 77 (N): CA 55.100 55.100 52.538 2.562 RESID 77 (N): CB 38.650 38.650 38.909 -0.259 RESID 77 (N): H 8.848 8.848 8.849 -0.001 RESID 78 (K): N 120.810 120.810 120.271 0.539 RESID 78 (K): HA 4.460 4.460 4.039 0.421 RESID 78 (K): C 175.230 175.230 176.422 -1.192 RESID 78 (K): CA 54.920 54.920 59.074 -4.154 RESID 78 (K): CB 31.020 31.020 32.587 -1.567 RESID 78 (K): H 8.636 8.636 8.241 0.395 RESID 80 (P): HA 4.710 4.710 4.403 0.307 RESID 80 (P): CA 62.850 62.850 63.781 -0.931 RESID 80 (P): CB 32.150 32.150 32.239 -0.089 RESID 81 (V): HA 3.578 3.578 4.213 -0.635 RESID 81 (V): CA 62.350 62.350 59.527 2.823 RESID 81 (V): CB 31.616 31.616 32.263 -0.647 RESID 82 (P): HA 4.850 4.850 3.874 0.976 RESID 82 (P): CA 63.350 63.350 62.500 0.850 RESID 82 (P): CB 32.050 32.050 32.085 -0.035 RESID 83 (F): HA 4.160 4.160 4.222 -0.062 RESID 83 (F): CA 58.950 58.950 59.244 -0.294 RESID 83 (F): CB 38.250 38.250 36.170 2.080 RESID 84 (C): HA 4.597 4.597 4.877 -0.280 RESID 84 (C): CA 56.750 56.750 56.402 0.348 RESID 84 (C): CB 30.150 30.150 29.866 0.284 RESID 85 (L): N 119.930 119.930 121.703 -1.773 RESID 85 (L): HA 3.958 3.958 4.211 -0.253 RESID 85 (L): CA 59.350 59.350 56.844 2.506 RESID 85 (L): CB 38.180 38.180 39.874 -1.694 RESID 85 (L): H 8.220 8.220 8.754 -0.534 RESID 86 (N): N 115.750 115.750 117.232 -1.482 RESID 86 (N): HA 4.580 4.580 4.638 -0.058 RESID 86 (N): CA 51.860 51.860 55.110 -3.250 RESID 86 (N): CB 38.610 38.610 39.526 -0.916 RESID 86 (N): H 7.789 7.789 8.165 -0.376 RESID 87 (I): N 123.260 123.260 119.133 4.127 RESID 87 (I): HA 4.220 4.220 3.932 0.288 RESID 87 (I): CA 61.850 61.850 63.423 -1.573 RESID 87 (I): CB 41.330 41.330 38.199 3.131 RESID 87 (I): H 7.160 7.160 8.317 -1.157 RESID 88 (K): HA 4.450 4.450 4.554 -0.104 RESID 88 (K): CA 54.530 54.530 54.842 -0.312 RESID 88 (K): CB 31.450 31.450 34.167 -2.717 RESID 89 (Q): HA 4.450 4.450 4.607 -0.157 RESID 89 (Q): CA 56.210 56.210 55.739 0.471 RESID 89 (Q): CB 29.250 29.250 28.593 0.657 N HA C CA CB H RESID 3 (Q): 5.708 -0.090 1.500 0.185 0.299 0.474 RESID 4 (S): 2.460 0.058 0.071 -2.808 1.590 -0.399 RESID 5 (P): ----- 0.032 1.864 0.497 0.122 ----- RESID 6 (G): 2.726 ----- 0.547 1.188 ----- 0.961 RESID 7 (D): -1.651 0.258 0.124 -2.089 -0.138 -0.474 RESID 8 (S): 2.989 0.070 -0.419 -0.999 0.147 -0.067 RESID 9 (R): 1.870 0.134 -0.474 -0.571 0.374 0.726 RESID 10 (R): -0.387 0.049 -0.478 -1.224 0.208 0.235 RESID 11 (L): 2.749 0.181 0.839 -1.096 0.204 -0.651 RESID 12 (S): 1.101 0.127 0.270 -0.949 0.392 0.357 RESID 13 (I): 2.171 0.040 0.110 0.187 0.546 -0.145 RESID 14 (Q): -2.036 0.232 1.197 -0.309 -0.871 -0.950 RESID 15 (R): 0.821 -0.145 1.089 -0.007 0.038 0.045 RESID 16 (A): -0.044 -0.125 0.488 0.595 0.308 0.490 RESID 17 (I): -1.548 0.303 0.272 -1.157 -0.094 -0.237 RESID 18 (Q): -0.175 0.248 1.100 -0.169 -0.420 -0.564 RESID 19 (S): -0.047 0.229 0.160 -0.158 0.164 -0.172 RESID 20 (L): 1.390 0.087 -0.778 0.280 0.475 0.149 RESID 21 (V): 0.145 -0.161 1.120 -0.580 0.052 -0.418 RESID 22 (H): -3.485 0.040 1.437 -0.054 -2.156 0.017 RESID 23 (A): 1.103 0.003 0.551 0.743 1.179 0.072 RESID 24 (A): -4.180 0.025 -0.704 -0.209 -0.127 0.317 RESID 25 (Q): -5.044 0.317 -1.113 -2.469 0.199 -0.987 RESID 26 (C): 4.799 -0.508 3.133 3.228 0.896 -1.018 RESID 27 (R): 1.947 0.139 1.335 -0.141 1.612 0.405 RESID 28 (N): -1.612 0.046 0.972 -1.363 -1.053 -0.159 RESID 29 (A): 3.855 -0.047 1.374 0.191 -0.738 0.567 RESID 30 (N): 0.668 -0.024 -0.256 -0.391 -0.638 0.246 RESID 31 (C): 1.619 -0.286 2.929 1.657 1.206 -0.391 RESID 32 (S): 3.533 -0.045 1.688 0.885 1.456 0.395 RESID 33 (L): -0.483 -0.390 2.427 3.357 -1.675 0.979 RESID 34 (P): ----- 0.018 0.024 -0.024 0.065 ----- RESID 35 (S): -1.952 -0.253 -1.447 -1.136 0.063 -0.226 RESID 36 (C): 3.309 0.172 0.669 1.249 2.892 -0.592 RESID 37 (Q): -2.975 0.155 1.425 0.789 -0.375 -0.488 RESID 38 (K): -2.426 0.062 -0.134 0.181 0.474 0.033 RESID 39 (M): 0.229 0.408 1.276 -0.912 0.477 0.661 RESID 40 (K): 0.842 -0.300 0.968 1.545 0.300 1.359 RESID 41 (R): -0.306 0.049 2.005 0.892 -0.172 -0.822 RESID 42 (V): 1.551 -0.241 0.533 1.525 -0.918 -0.053 RESID 43 (V): -1.454 0.041 1.158 -0.328 0.029 0.017 RESID 44 (Q): 2.705 -0.076 0.942 0.520 -0.038 -0.272 RESID 45 (H): -0.976 -0.034 1.126 0.014 -2.785 0.235 RESID 46 (T): -3.466 -0.293 -1.274 -0.445 0.354 -0.290 RESID 47 (K): 0.510 -0.040 -1.017 -0.081 -0.100 -0.492 RESID 48 (G): -0.914 ----- -0.597 -0.578 ----- -0.652 RESID 49 (C): 2.070 -0.501 2.848 3.486 3.104 -0.956 RESID 50 (K): 5.323 0.440 0.526 -0.881 0.835 0.917 RESID 51 (R): 4.489 0.342 -0.206 0.436 2.755 0.147 RESID 52 (K): -0.727 0.480 -1.198 -1.877 0.331 0.335 RESID 53 (T): 4.016 -0.092 -0.011 -0.123 0.813 -0.419 RESID 54 (N): -0.015 0.393 -0.194 -1.813 -0.775 0.540 RESID 55 (G): 1.664 ----- 0.900 0.825 ----- 0.207 RESID 56 (G): -0.469 ----- -0.217 0.232 ----- 0.157 RESID 57 (C): 1.038 -0.326 1.236 0.234 3.494 0.014 RESID 58 (P): ----- -0.369 ----- 2.031 2.307 ----- RESID 59 (I): -1.153 -0.284 2.158 1.336 -0.326 -0.734 RESID 60 (C): 4.474 0.074 1.613 2.095 2.258 0.337 RESID 61 (K): -2.205 -0.153 1.280 0.557 0.296 -0.056 RESID 62 (Q): -1.134 0.149 -0.119 0.369 0.364 -0.182 RESID 63 (L): -3.395 0.180 1.692 0.893 0.198 -0.532 RESID 64 (I): 0.265 -0.083 -0.266 -0.274 -0.269 -0.178 RESID 65 (A): 1.148 1.333 1.675 0.557 0.530 -0.598 RESID 66 (L): -4.929 0.078 0.547 0.328 -0.224 0.470 RESID 67 (A): 1.693 -0.055 0.507 0.501 1.026 -0.170 RESID 68 (A): -0.111 -0.019 0.038 0.591 -0.640 0.360 RESID 69 (Y): ----- -0.010 ----- -0.497 1.326 ----- RESID 71 (A): ----- 0.067 -0.859 -0.130 1.258 ----- RESID 72 (K): -2.624 -0.131 -0.588 -0.876 -0.242 -1.196 RESID 73 (H): -1.995 0.054 -0.513 -0.576 -0.327 -0.740 RESID 74 (C): 1.875 -0.304 2.952 3.389 2.812 -0.883 RESID 75 (Q): 0.929 0.346 1.501 -0.698 1.730 0.417 RESID 76 (E): -1.277 0.082 2.164 0.559 -1.662 0.674 RESID 77 (N): 0.162 -0.280 0.062 2.562 -0.259 -0.001 RESID 78 (K): 0.539 0.421 -1.192 -4.154 -1.567 0.395 RESID 80 (P): ----- 0.307 ----- -0.931 -0.089 ----- RESID 81 (V): ----- -0.635 ----- 2.823 -0.647 ----- RESID 82 (P): ----- 0.976 ----- 0.850 -0.035 ----- RESID 83 (F): ----- -0.062 ----- -0.294 2.080 ----- RESID 84 (C): ----- -0.280 ----- 0.348 0.284 ----- RESID 85 (L): -1.773 -0.253 ----- 2.506 -1.694 -0.534 RESID 86 (N): -1.482 -0.058 ----- -3.250 -0.916 -0.376 RESID 87 (I): 4.127 0.288 ----- -1.573 3.131 -1.157 RESID 88 (K): ----- -0.104 ----- -0.312 -2.717 ----- RESID 89 (Q): ----- -0.157 ----- 0.471 0.657 ----- DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 73 Average Difference: -0.358 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 90 Average Difference: -0.038 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 1.237 ppm Count: 74 Average Difference: -0.598 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 86 Average Difference: -0.093 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 82 Average Difference: -0.291 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 73 Average Difference: 0.076 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.280 0.135 RESID 2 (T): C 174.580 174.580 174.492 0.088 RESID 2 (T): CA 62.450 62.450 63.382 -0.932 RESID 2 (T): CB 70.050 70.050 69.497 0.553 RESID 3 (Q): N 123.423 123.423 117.342 6.081 RESID 3 (Q): HA 4.480 4.480 4.570 -0.090 RESID 3 (Q): C 176.040 176.040 175.646 0.394 RESID 3 (Q): CA 55.950 55.950 55.684 0.266 RESID 3 (Q): CB 30.550 30.550 30.029 0.521 RESID 3 (Q): H 8.536 8.536 8.080 0.456 RESID 4 (S): N 119.390 119.390 116.227 3.163 RESID 4 (S): HA 4.834 4.834 4.664 0.170 RESID 4 (S): C 173.640 173.640 173.966 -0.326 RESID 4 (S): CA 56.250 56.250 60.209 -3.958 RESID 4 (S): CB 63.400 63.400 61.847 1.553 RESID 4 (S): H 8.150 8.150 8.230 -0.080 RESID 5 (P): HA 4.480 4.480 4.468 0.012 RESID 5 (P): C 178.180 178.180 176.217 1.963 RESID 5 (P): CA 64.040 64.040 63.312 0.728 RESID 5 (P): CB 32.120 32.120 32.068 0.052 RESID 6 (G): N 108.600 108.600 106.328 2.272 RESID 6 (G): C 174.930 174.930 174.375 0.555 RESID 6 (G): CA 45.750 45.750 44.609 1.141 RESID 6 (G): H 8.470 8.470 7.756 0.714 RESID 7 (D): N 121.260 121.260 122.832 -1.572 RESID 7 (D): HA 4.660 4.660 4.337 0.323 RESID 7 (D): C 177.580 177.580 176.978 0.602 RESID 7 (D): CA 55.200 55.200 57.773 -2.573 RESID 7 (D): CB 41.400 41.400 41.146 0.254 RESID 7 (D): H 8.130 8.130 8.101 0.029 RESID 8 (S): N 116.818 116.818 114.410 2.408 RESID 8 (S): HA 4.340 4.340 4.308 0.032 RESID 8 (S): C 176.310 176.310 176.732 -0.422 RESID 8 (S): CA 60.050 60.050 61.642 -1.592 RESID 8 (S): CB 63.190 63.190 62.811 0.379 RESID 8 (S): H 8.372 8.372 8.644 -0.272 RESID 9 (R): N 123.150 123.150 122.569 0.581 RESID 9 (R): HA 4.260 4.260 4.085 0.175 RESID 9 (R): C 177.710 177.710 178.311 -0.601 RESID 9 (R): CA 58.050 58.050 58.840 -0.790 RESID 9 (R): CB 30.350 30.350 30.078 0.272 RESID 9 (R): H 8.308 8.308 7.556 0.752 RESID 10 (R): N 119.940 119.940 119.595 0.345 RESID 10 (R): HA 4.110 4.110 4.099 0.011 RESID 10 (R): C 178.180 178.180 178.909 -0.729 RESID 10 (R): CA 58.420 58.420 59.465 -1.045 RESID 10 (R): CB 30.260 30.260 30.262 -0.002 RESID 10 (R): H 8.075 8.075 8.089 -0.014 RESID 11 (L): N 121.060 121.060 119.598 1.462 RESID 11 (L): HA 4.225 4.225 4.102 0.123 RESID 11 (L): C 179.950 179.950 178.935 1.015 RESID 11 (L): CA 57.450 57.450 57.948 -0.498 RESID 11 (L): CB 41.910 41.910 41.375 0.535 RESID 11 (L): H 8.160 8.160 8.797 -0.637 RESID 12 (S): N 116.470 116.470 115.843 0.627 RESID 12 (S): HA 4.317 4.317 4.222 0.095 RESID 12 (S): C 176.960 176.960 176.543 0.417 RESID 12 (S): CA 60.760 60.760 61.523 -0.763 RESID 12 (S): CB 63.350 63.350 62.796 0.554 RESID 12 (S): H 8.179 8.179 7.657 0.522 RESID 13 (I): N 123.740 123.740 121.764 1.976 RESID 13 (I): HA 3.690 3.690 3.629 0.061 RESID 13 (I): C 177.660 177.660 177.508 0.152 RESID 13 (I): CA 64.930 64.930 64.655 0.275 RESID 13 (I): CB 37.650 37.650 37.056 0.595 RESID 13 (I): H 8.130 8.130 7.627 0.503 RESID 14 (Q): N 119.220 119.220 120.880 -1.660 RESID 14 (Q): HA 4.040 4.040 3.731 0.309 RESID 14 (Q): C 179.490 179.490 178.338 1.152 RESID 14 (Q): CA 59.750 59.750 60.061 -0.311 RESID 14 (Q): CB 27.730 27.730 28.512 -0.782 RESID 14 (Q): H 8.113 8.113 8.910 -0.797 RESID 15 (R): N 119.160 119.160 118.055 1.105 RESID 15 (R): HA 4.150 4.150 4.316 -0.166 RESID 15 (R): C 179.460 179.460 178.346 1.114 RESID 15 (R): CA 59.150 59.150 59.100 0.050 RESID 15 (R): CB 30.090 30.090 30.049 0.042 RESID 15 (R): H 8.200 8.200 7.897 0.303 RESID 16 (A): N 124.140 124.140 124.107 0.033 RESID 16 (A): HA 3.990 3.990 4.146 -0.156 RESID 16 (A): C 180.230 180.230 179.810 0.420 RESID 16 (A): CA 55.550 55.550 54.936 0.614 RESID 16 (A): CB 18.750 18.750 18.506 0.244 RESID 16 (A): H 8.071 8.071 7.516 0.555 RESID 17 (I): N 118.180 118.180 119.710 -1.530 RESID 17 (I): HA 3.712 3.712 3.471 0.241 RESID 17 (I): C 178.210 178.210 177.977 0.233 RESID 17 (I): CA 64.870 64.870 66.071 -1.201 RESID 17 (I): CB 37.640 37.640 37.712 -0.072 RESID 17 (I): H 8.534 8.534 8.803 -0.269 RESID 18 (Q): N 118.960 118.960 119.154 -0.194 RESID 18 (Q): HA 4.134 4.134 3.899 0.235 RESID 18 (Q): C 180.050 180.050 178.972 1.078 RESID 18 (Q): CA 59.340 59.340 59.475 -0.135 RESID 18 (Q): CB 28.030 28.030 28.425 -0.395 RESID 18 (Q): H 8.200 8.200 8.760 -0.560 RESID 19 (S): N 116.320 116.320 116.413 -0.093 RESID 19 (S): HA 4.388 4.388 4.192 0.196 RESID 19 (S): C 176.460 176.460 176.276 0.184 RESID 19 (S): CA 62.250 62.250 62.469 -0.219 RESID 19 (S): CB 63.270 63.270 63.087 0.183 RESID 19 (S): H 8.190 8.190 8.269 -0.079 RESID 20 (L): N 125.540 125.540 124.665 0.875 RESID 20 (L): HA 4.075 4.075 4.000 0.075 RESID 20 (L): C 177.640 177.640 178.492 -0.852 RESID 20 (L): CA 58.750 58.750 58.499 0.251 RESID 20 (L): CB 42.390 42.390 42.009 0.381 RESID 20 (L): H 8.290 8.290 8.136 0.154 RESID 21 (V): N 118.690 118.690 118.180 0.510 RESID 21 (V): HA 3.356 3.356 3.505 -0.149 RESID 21 (V): C 178.770 178.770 177.585 1.185 RESID 21 (V): CA 66.850 66.850 67.599 -0.749 RESID 21 (V): CB 31.450 31.450 31.823 -0.373 RESID 21 (V): H 8.532 8.532 9.003 -0.471 RESID 22 (H): N 116.230 116.230 119.312 -3.082 RESID 22 (H): HA 4.230 4.230 4.243 -0.013 RESID 22 (H): C 178.420 178.420 176.846 1.574 RESID 22 (H): CA 59.980 59.980 60.075 -0.095 RESID 22 (H): CB 27.830 27.830 29.836 -2.006 RESID 22 (H): H 7.980 7.980 7.974 0.006 RESID 23 (A): N 121.520 121.520 121.419 0.101 RESID 23 (A): HA 4.225 4.225 4.150 0.075 RESID 23 (A): C 179.540 179.540 178.758 0.782 RESID 23 (A): CA 55.250 55.250 54.903 0.347 RESID 23 (A): CB 19.550 19.550 18.555 0.995 RESID 23 (A): H 8.640 8.640 8.610 0.030 RESID 24 (A): N 116.860 116.860 119.453 -2.593 RESID 24 (A): HA 4.100 4.100 4.033 0.067 RESID 24 (A): C 178.130 178.130 179.628 -1.498 RESID 24 (A): CA 54.090 54.090 54.571 -0.480 RESID 24 (A): CB 18.750 18.750 18.604 0.146 RESID 24 (A): H 8.260 8.260 7.858 0.402 RESID 25 (Q): N 112.450 112.450 117.434 -4.984 RESID 25 (Q): HA 4.495 4.495 4.217 0.278 RESID 25 (Q): C 174.940 174.940 175.674 -0.734 RESID 25 (Q): CA 54.650 54.650 56.840 -2.190 RESID 25 (Q): CB 30.650 30.650 30.337 0.313 RESID 25 (Q): H 7.260 7.260 8.126 -0.866 RESID 26 (C): N 124.510 124.510 119.634 4.876 RESID 26 (C): HA 3.915 3.915 4.207 -0.292 RESID 26 (C): C 176.690 176.690 173.114 3.576 RESID 26 (C): CA 60.980 60.980 59.417 1.563 RESID 26 (C): CB 29.350 29.350 28.557 0.793 RESID 26 (C): H 7.365 7.365 8.557 -1.192 RESID 27 (R): N 129.870 129.870 127.183 2.687 RESID 27 (R): HA 4.635 4.635 4.485 0.150 RESID 27 (R): C 175.660 175.660 173.811 1.849 RESID 27 (R): CA 54.550 54.550 55.077 -0.527 RESID 27 (R): CB 30.350 30.350 29.016 1.334 RESID 27 (R): H 8.880 8.880 8.363 0.517 RESID 28 (N): N 120.810 120.810 121.826 -1.016 RESID 28 (N): HA 4.870 4.870 4.786 0.084 RESID 28 (N): C 176.120 176.120 175.029 1.091 RESID 28 (N): CA 51.930 51.930 53.264 -1.334 RESID 28 (N): CB 39.060 39.060 40.375 -1.315 RESID 28 (N): H 7.980 7.980 8.009 -0.029 RESID 29 (A): N 130.470 130.470 126.594 3.876 RESID 29 (A): HA 4.133 4.133 4.193 -0.060 RESID 29 (A): C 178.380 178.380 177.273 1.107 RESID 29 (A): CA 54.290 54.290 53.922 0.368 RESID 29 (A): CB 18.370 18.370 19.191 -0.821 RESID 29 (A): H 9.134 9.134 8.534 0.600 RESID 30 (N): N 114.590 114.590 114.486 0.104 RESID 30 (N): HA 4.875 4.875 4.971 -0.096 RESID 30 (N): C 174.530 174.530 174.303 0.227 RESID 30 (N): CA 51.930 51.930 51.288 0.642 RESID 30 (N): CB 38.910 38.910 38.623 0.287 RESID 30 (N): H 8.114 8.114 8.045 0.069 RESID 31 (C): N 123.270 123.270 121.696 1.574 RESID 31 (C): HA 4.050 4.050 4.310 -0.260 RESID 31 (C): C 177.170 177.170 174.294 2.876 RESID 31 (C): CA 61.880 61.880 60.702 1.178 RESID 31 (C): CB 30.010 30.010 28.280 1.730 RESID 31 (C): H 7.210 7.210 7.344 -0.134 RESID 32 (S): N 124.300 124.300 124.830 -0.530 RESID 32 (S): HA 4.609 4.609 4.616 -0.007 RESID 32 (S): C 175.020 175.020 173.302 1.718 RESID 32 (S): CA 58.010 58.010 57.859 0.151 RESID 32 (S): CB 64.120 64.120 62.592 1.528 RESID 32 (S): H 8.767 8.767 8.502 0.265 RESID 33 (L): N 128.860 128.860 128.200 0.660 RESID 33 (L): HA 4.538 4.538 4.991 -0.453 RESID 33 (L): C 177.230 177.230 174.705 2.525 RESID 33 (L): CA 54.450 54.450 51.522 2.928 RESID 33 (L): CB 40.970 40.970 43.596 -2.626 RESID 33 (L): H 8.546 8.546 7.505 1.041 RESID 34 (P): HA 4.370 4.370 4.533 -0.163 RESID 34 (P): C 178.640 178.640 178.243 0.397 RESID 34 (P): CA 65.530 65.530 65.584 -0.054 RESID 34 (P): CB 31.970 31.970 31.858 0.112 RESID 35 (S): N 111.940 111.940 112.072 -0.132 RESID 35 (S): HA 4.127 4.127 4.251 -0.124 RESID 35 (S): C 174.750 174.750 176.238 -1.488 RESID 35 (S): CA 60.100 60.100 60.919 -0.819 RESID 35 (S): CB 62.910 62.910 62.278 0.632 RESID 35 (S): H 8.350 8.350 8.529 -0.179 RESID 36 (C): N 125.790 125.790 123.788 2.002 RESID 36 (C): HA 4.215 4.215 4.202 0.013 RESID 36 (C): C 177.070 177.070 176.218 0.852 RESID 36 (C): CA 63.900 63.900 61.751 2.149 RESID 36 (C): CB 29.650 29.650 27.115 2.535 RESID 36 (C): H 7.490 7.490 8.117 -0.627 RESID 37 (Q): N 115.860 115.860 119.220 -3.360 RESID 37 (Q): HA 4.010 4.010 3.820 0.190 RESID 37 (Q): C 179.690 179.690 178.407 1.283 RESID 37 (Q): CA 59.980 59.980 59.279 0.701 RESID 37 (Q): CB 27.820 27.820 28.212 -0.392 RESID 37 (Q): H 8.170 8.170 8.660 -0.490 RESID 38 (K): N 117.470 117.470 119.579 -2.109 RESID 38 (K): HA 4.060 4.060 4.003 0.057 RESID 38 (K): C 179.230 179.230 179.314 -0.084 RESID 38 (K): CA 59.450 59.450 59.282 0.168 RESID 38 (K): CB 32.650 32.650 32.197 0.453 RESID 38 (K): H 7.920 7.920 8.006 -0.086 RESID 39 (M): N 118.050 118.050 118.152 -0.102 RESID 39 (M): HA 4.559 4.559 4.161 0.398 RESID 39 (M): C 179.720 179.720 178.459 1.261 RESID 39 (M): CA 57.250 57.250 58.302 -1.052 RESID 39 (M): CB 32.550 32.550 32.117 0.433 RESID 39 (M): H 8.370 8.370 7.622 0.748 RESID 40 (K): N 121.630 121.630 120.759 0.871 RESID 40 (K): HA 3.840 3.840 3.963 -0.123 RESID 40 (K): C 180.150 180.150 179.141 1.009 RESID 40 (K): CA 61.520 61.520 60.262 1.258 RESID 40 (K): CB 32.620 32.620 32.331 0.289 RESID 40 (K): H 9.490 9.490 8.588 0.902 RESID 41 (R): N 118.300 118.300 117.562 0.738 RESID 41 (R): HA 4.180 4.180 4.139 0.041 RESID 41 (R): C 180.080 180.080 178.136 1.944 RESID 41 (R): CA 59.750 59.750 58.707 1.043 RESID 41 (R): CB 30.010 30.010 30.153 -0.143 RESID 41 (R): H 7.610 7.610 8.179 -0.569 RESID 42 (V): N 121.750 121.750 118.748 3.002 RESID 42 (V): HA 3.745 3.745 3.925 -0.180 RESID 42 (V): C 178.130 178.130 177.495 0.635 RESID 42 (V): CA 66.760 66.760 65.468 1.292 RESID 42 (V): CB 31.520 31.520 32.708 -1.188 RESID 42 (V): H 7.760 7.760 7.689 0.071 RESID 43 (V): N 120.580 120.580 121.784 -1.204 RESID 43 (V): HA 3.531 3.531 3.529 0.002 RESID 43 (V): C 179.310 179.310 178.171 1.139 RESID 43 (V): CA 67.120 67.120 67.281 -0.161 RESID 43 (V): CB 31.510 31.510 31.592 -0.082 RESID 43 (V): H 8.500 8.500 8.512 -0.012 RESID 44 (Q): N 119.280 119.280 116.353 2.927 RESID 44 (Q): HA 4.010 4.010 4.066 -0.056 RESID 44 (Q): C 179.330 179.330 178.443 0.887 RESID 44 (Q): CA 59.060 59.060 58.667 0.393 RESID 44 (Q): CB 28.030 28.030 28.088 -0.058 RESID 44 (Q): H 8.400 8.400 8.683 -0.283 RESID 45 (H): N 119.160 119.160 120.216 -1.056 RESID 45 (H): HA 4.283 4.283 4.316 -0.033 RESID 45 (H): C 178.250 178.250 177.278 0.972 RESID 45 (H): CA 59.950 59.950 60.062 -0.112 RESID 45 (H): CB 27.150 27.150 29.970 -2.820 RESID 45 (H): H 8.190 8.190 8.075 0.115 RESID 46 (T): N 111.110 111.110 116.184 -5.074 RESID 46 (T): HA 3.859 3.859 3.993 -0.134 RESID 46 (T): C 176.350 176.350 177.233 -0.883 RESID 46 (T): CA 65.670 65.670 66.537 -0.867 RESID 46 (T): CB 69.190 69.190 68.631 0.559 RESID 46 (T): H 7.980 7.980 8.401 -0.421 RESID 47 (K): N 120.510 120.510 120.610 -0.100 RESID 47 (K): HA 4.090 4.090 4.219 -0.129 RESID 47 (K): C 178.150 178.150 179.325 -1.175 RESID 47 (K): CA 58.750 58.750 58.694 0.056 RESID 47 (K): CB 32.360 32.360 32.353 0.007 RESID 47 (K): H 7.410 7.410 7.811 -0.401 RESID 48 (G): N 104.210 104.210 106.389 -2.179 RESID 48 (G): C 174.220 174.220 174.452 -0.232 RESID 48 (G): CA 44.753 44.753 45.524 -0.771 RESID 48 (G): H 7.180 7.180 7.957 -0.777 RESID 49 (C): N 123.560 123.560 121.376 2.184 RESID 49 (C): HA 4.010 4.010 4.511 -0.501 RESID 49 (C): C 177.230 177.230 174.758 2.472 RESID 49 (C): CA 61.230 61.230 56.836 4.394 RESID 49 (C): CB 29.850 29.850 26.539 3.311 RESID 49 (C): H 6.981 6.981 7.565 -0.584 RESID 50 (K): N 128.350 128.350 122.226 6.124 RESID 50 (K): HA 4.524 4.524 4.084 0.440 RESID 50 (K): C 178.040 178.040 177.826 0.214 RESID 50 (K): CA 56.750 56.750 57.807 -1.057 RESID 50 (K): CB 32.950 32.950 31.816 1.135 RESID 50 (K): H 8.999 8.999 7.883 1.116 RESID 51 (R): N 122.550 122.550 118.457 4.093 RESID 51 (R): HA 4.428 4.428 4.157 0.271 RESID 51 (R): C 177.410 177.410 178.473 -1.063 RESID 51 (R): CA 57.750 57.750 57.056 0.694 RESID 51 (R): CB 31.860 31.860 29.007 2.853 RESID 51 (R): H 8.558 8.558 8.340 0.218 RESID 52 (K): N 119.040 119.040 120.439 -1.399 RESID 52 (K): HA 4.534 4.534 4.001 0.533 RESID 52 (K): C 177.610 177.610 178.416 -0.806 RESID 52 (K): CA 57.970 57.970 59.892 -1.922 RESID 52 (K): CB 32.350 32.350 31.900 0.450 RESID 52 (K): H 8.490 8.490 8.180 0.310 RESID 53 (T): N 113.034 113.034 108.964 4.070 RESID 53 (T): HA 4.160 4.160 4.254 -0.094 RESID 53 (T): C 175.610 175.610 176.780 -1.170 RESID 53 (T): CA 64.050 64.050 64.528 -0.478 RESID 53 (T): CB 69.120 69.120 68.343 0.777 RESID 53 (T): H 7.760 7.760 8.136 -0.376 RESID 54 (N): N 119.860 119.860 121.947 -2.087 RESID 54 (N): HA 4.920 4.920 4.542 0.378 RESID 54 (N): C 176.330 176.330 176.699 -0.369 RESID 54 (N): CA 53.720 53.720 55.276 -1.556 RESID 54 (N): CB 38.350 38.350 38.574 -0.224 RESID 54 (N): H 8.290 8.290 7.909 0.381 RESID 55 (G): N 107.570 107.570 103.201 4.369 RESID 55 (G): C 175.660 175.660 174.436 1.224 RESID 55 (G): CA 45.938 45.938 44.296 1.642 RESID 55 (G): H 8.006 8.006 7.799 0.207 RESID 56 (G): N 107.290 107.290 108.471 -1.181 RESID 56 (G): C 173.710 173.710 174.913 -1.203 RESID 56 (G): CA 45.570 45.570 45.269 0.301 RESID 56 (G): H 7.840 7.840 7.503 0.337 RESID 57 (C): N 122.730 122.730 120.785 1.945 RESID 57 (C): HA 4.505 4.505 4.888 -0.383 RESID 57 (C): C 175.090 175.090 173.217 1.873 RESID 57 (C): CA 55.950 55.950 55.190 0.760 RESID 57 (C): CB 30.760 30.760 27.538 3.222 RESID 57 (C): H 8.048 8.048 7.950 0.098 RESID 58 (P): HA 4.338 4.338 4.717 -0.379 RESID 58 (P): CA 65.050 65.050 63.005 2.045 RESID 58 (P): CB 32.620 32.620 30.357 2.263 RESID 59 (I): N 121.256 121.256 123.097 -1.841 RESID 59 (I): HA 3.818 3.818 4.212 -0.394 RESID 59 (I): C 178.820 178.820 176.772 2.048 RESID 59 (I): CA 64.590 64.590 63.334 1.256 RESID 59 (I): CB 38.890 38.890 39.647 -0.756 RESID 59 (I): H 7.900 7.900 8.907 -1.007 RESID 60 (C): N 123.970 123.970 118.948 5.022 RESID 60 (C): HA 4.117 4.117 4.239 -0.122 RESID 60 (C): C 178.110 178.110 177.026 1.084 RESID 60 (C): CA 66.090 66.090 61.700 4.390 RESID 60 (C): CB 29.150 29.150 25.715 3.435 RESID 60 (C): H 8.914 8.914 8.464 0.450 RESID 61 (K): N 117.210 117.210 120.349 -3.139 RESID 61 (K): HA 3.910 3.910 4.007 -0.097 RESID 61 (K): C 179.460 179.460 178.110 1.350 RESID 61 (K): CA 59.970 59.970 59.587 0.383 RESID 61 (K): CB 32.650 32.650 32.378 0.272 RESID 61 (K): H 8.090 8.090 8.155 -0.065 RESID 62 (Q): N 117.780 117.780 118.737 -0.957 RESID 62 (Q): HA 4.203 4.203 4.163 0.040 RESID 62 (Q): C 178.564 178.564 178.689 -0.125 RESID 62 (Q): CA 58.450 58.450 58.044 0.406 RESID 62 (Q): CB 29.140 29.140 28.895 0.245 RESID 62 (Q): H 7.360 7.360 7.517 -0.157 RESID 63 (L): N 119.930 119.930 123.541 -3.611 RESID 63 (L): HA 4.218 4.218 4.119 0.099 RESID 63 (L): C 179.440 179.440 177.762 1.678 RESID 63 (L): CA 58.550 58.550 57.690 0.860 RESID 63 (L): CB 41.910 41.910 41.772 0.138 RESID 63 (L): H 8.075 8.075 8.694 -0.619 RESID 64 (I): N 120.280 120.280 120.126 0.154 RESID 64 (I): HA 3.600 3.600 3.599 0.001 RESID 64 (I): C 177.950 177.950 177.954 -0.004 RESID 64 (I): CA 65.250 65.250 65.558 -0.308 RESID 64 (I): CB 37.320 37.320 37.288 0.032 RESID 64 (I): H 8.466 8.466 8.618 -0.152 RESID 65 (A): N 122.590 122.590 121.993 0.597 RESID 65 (A): HA 4.185 4.185 3.489 0.696 RESID 65 (A): C 181.010 181.010 179.257 1.753 RESID 65 (A): CA 55.220 55.220 55.210 0.010 RESID 65 (A): CB 18.450 18.450 18.093 0.357 RESID 65 (A): H 7.496 7.496 8.166 -0.670 RESID 66 (L): N 115.599 115.599 120.594 -4.995 RESID 66 (L): HA 4.100 4.100 4.014 0.086 RESID 66 (L): C 179.380 179.380 179.162 0.218 RESID 66 (L): CA 57.930 57.930 57.777 0.153 RESID 66 (L): CB 41.410 41.410 41.603 -0.193 RESID 66 (L): H 8.139 8.139 8.043 0.096 RESID 67 (A): N 122.670 122.670 120.808 1.862 RESID 67 (A): HA 3.958 3.958 3.995 -0.037 RESID 67 (A): C 180.060 180.060 179.571 0.489 RESID 67 (A): CA 55.750 55.750 55.225 0.525 RESID 67 (A): CB 19.220 19.220 18.299 0.921 RESID 67 (A): H 8.770 8.770 8.909 -0.139 RESID 68 (A): N 120.580 120.580 121.691 -1.111 RESID 68 (A): HA 4.142 4.142 4.015 0.127 RESID 68 (A): C 179.540 179.540 179.465 0.075 RESID 68 (A): CA 55.450 55.450 54.902 0.548 RESID 68 (A): CB 18.220 18.220 18.712 -0.492 RESID 68 (A): H 8.604 8.604 8.507 0.097 RESID 69 (Y): HA 4.345 4.345 4.418 -0.073 RESID 69 (Y): CA 57.750 57.750 59.185 -1.435 RESID 69 (Y): CB 38.580 38.580 37.451 1.129 RESID 71 (A): HA 4.000 4.000 3.840 0.160 RESID 71 (A): C 179.540 179.540 179.106 0.434 RESID 71 (A): CA 54.850 54.850 55.326 -0.476 RESID 71 (A): CB 19.650 19.650 18.182 1.468 RESID 72 (K): N 114.680 114.680 115.940 -1.260 RESID 72 (K): HA 3.904 3.904 3.986 -0.082 RESID 72 (K): C 177.120 177.120 178.309 -1.189 RESID 72 (K): CA 58.230 58.230 59.058 -0.828 RESID 72 (K): CB 32.340 32.340 32.617 -0.277 RESID 72 (K): H 7.080 7.080 8.259 -1.179 RESID 73 (H): N 113.498 113.498 115.467 -1.969 RESID 73 (H): HA 4.826 4.826 4.592 0.234 RESID 73 (H): C 173.660 173.660 175.437 -1.777 RESID 73 (H): CA 54.380 54.380 57.521 -3.141 RESID 73 (H): CB 30.350 30.350 31.841 -1.491 RESID 73 (H): H 7.250 7.250 7.978 -0.728 RESID 74 (C): N 123.830 123.830 121.476 2.354 RESID 74 (C): HA 4.150 4.150 4.120 0.030 RESID 74 (C): C 176.480 176.480 174.141 2.339 RESID 74 (C): CA 60.250 60.250 59.637 0.613 RESID 74 (C): CB 29.930 29.930 25.999 3.931 RESID 74 (C): H 7.140 7.140 8.243 -1.103 RESID 75 (Q): N 128.740 128.740 127.042 1.698 RESID 75 (Q): HA 4.685 4.685 4.331 0.354 RESID 75 (Q): C 176.090 176.090 175.157 0.933 RESID 75 (Q): CA 54.900 54.900 55.252 -0.352 RESID 75 (Q): CB 29.840 29.840 27.989 1.851 RESID 75 (Q): H 9.088 9.088 8.276 0.812 RESID 76 (E): N 123.190 123.190 124.074 -0.884 RESID 76 (E): HA 4.480 4.480 4.495 -0.015 RESID 76 (E): C 177.030 177.030 174.698 2.332 RESID 76 (E): CA 56.210 56.210 55.703 0.507 RESID 76 (E): CB 30.660 30.660 32.630 -1.970 RESID 76 (E): H 8.390 8.390 7.831 0.559 RESID 77 (N): N 124.760 124.760 119.695 5.065 RESID 77 (N): HA 4.549 4.549 4.805 -0.256 RESID 77 (N): C 176.070 176.070 175.564 0.506 RESID 77 (N): CA 55.100 55.100 52.510 2.590 RESID 77 (N): CB 38.650 38.650 39.418 -0.768 RESID 77 (N): H 8.848 8.848 8.664 0.184 RESID 78 (K): N 120.810 120.810 121.793 -0.983 RESID 78 (K): HA 4.460 4.460 4.135 0.325 RESID 78 (K): C 175.230 175.230 175.418 -0.188 RESID 78 (K): CA 54.920 54.920 57.329 -2.409 RESID 78 (K): CB 31.020 31.020 32.942 -1.922 RESID 78 (K): H 8.636 8.636 8.168 0.468 RESID 80 (P): HA 4.710 4.710 4.617 0.093 RESID 80 (P): CA 62.850 62.850 63.262 -0.412 RESID 80 (P): CB 32.150 32.150 32.845 -0.695 RESID 81 (V): HA 3.578 3.578 4.384 -0.806 RESID 81 (V): CA 62.350 62.350 57.892 4.457 RESID 81 (V): CB 31.616 31.616 32.523 -0.907 RESID 82 (P): HA 4.850 4.850 4.120 0.730 RESID 82 (P): CA 63.350 63.350 62.472 0.878 RESID 82 (P): CB 32.050 32.050 32.392 -0.341 RESID 83 (F): HA 4.160 4.160 4.492 -0.332 RESID 83 (F): CA 58.950 58.950 58.669 0.281 RESID 83 (F): CB 38.250 38.250 36.100 2.150 RESID 84 (C): HA 4.597 4.597 4.781 -0.184 RESID 84 (C): CA 56.750 56.750 55.815 0.935 RESID 84 (C): CB 30.150 30.150 30.382 -0.232 RESID 85 (L): N 119.930 119.930 122.314 -2.384 RESID 85 (L): HA 3.958 3.958 4.042 -0.084 RESID 85 (L): CA 59.350 59.350 57.881 1.469 RESID 85 (L): CB 38.180 38.180 40.286 -2.106 RESID 85 (L): H 8.220 8.220 8.430 -0.210 RESID 86 (N): N 115.750 115.750 114.911 0.839 RESID 86 (N): HA 4.580 4.580 4.517 0.063 RESID 86 (N): CA 51.860 51.860 54.380 -2.521 RESID 86 (N): CB 38.610 38.610 38.344 0.266 RESID 86 (N): H 7.789 7.789 7.519 0.270 RESID 87 (I): N 123.260 123.260 120.511 2.749 RESID 87 (I): HA 4.220 4.220 4.038 0.182 RESID 87 (I): CA 61.850 61.850 61.818 0.032 RESID 87 (I): CB 41.330 41.330 38.605 2.725 RESID 87 (I): H 7.160 7.160 8.565 -1.405 RESID 88 (K): HA 4.450 4.450 4.357 0.093 RESID 88 (K): CA 54.530 54.530 55.823 -1.293 RESID 88 (K): CB 31.450 31.450 30.871 0.579 RESID 89 (Q): HA 4.450 4.450 4.490 -0.040 RESID 89 (Q): CA 56.210 56.210 54.801 1.409 RESID 89 (Q): CB 29.250 29.250 29.167 0.083 N HA C CA CB H RESID 3 (Q): 6.081 -0.090 0.394 0.266 0.521 0.456 RESID 4 (S): 3.163 0.170 -0.326 -3.958 1.553 -0.080 RESID 5 (P): ----- 0.012 1.963 0.728 0.052 ----- RESID 6 (G): 2.272 ----- 0.555 1.141 ----- 0.714 RESID 7 (D): -1.572 0.323 0.602 -2.573 0.254 0.029 RESID 8 (S): 2.408 0.032 -0.422 -1.592 0.379 -0.272 RESID 9 (R): 0.581 0.175 -0.601 -0.790 0.272 0.752 RESID 10 (R): 0.345 0.011 -0.729 -1.045 -0.002 -0.014 RESID 11 (L): 1.462 0.123 1.015 -0.498 0.535 -0.637 RESID 12 (S): 0.627 0.095 0.417 -0.763 0.554 0.522 RESID 13 (I): 1.976 0.061 0.152 0.275 0.595 0.503 RESID 14 (Q): -1.660 0.309 1.152 -0.311 -0.782 -0.797 RESID 15 (R): 1.105 -0.166 1.114 0.050 0.042 0.303 RESID 16 (A): 0.033 -0.156 0.420 0.614 0.244 0.555 RESID 17 (I): -1.530 0.241 0.233 -1.201 -0.072 -0.269 RESID 18 (Q): -0.194 0.235 1.078 -0.135 -0.395 -0.560 RESID 19 (S): -0.093 0.196 0.184 -0.219 0.183 -0.079 RESID 20 (L): 0.875 0.075 -0.852 0.251 0.381 0.154 RESID 21 (V): 0.510 -0.149 1.185 -0.749 -0.373 -0.471 RESID 22 (H): -3.082 -0.013 1.574 -0.095 -2.006 0.006 RESID 23 (A): 0.101 0.075 0.782 0.347 0.995 0.030 RESID 24 (A): -2.593 0.067 -1.498 -0.480 0.146 0.402 RESID 25 (Q): -4.984 0.278 -0.734 -2.190 0.313 -0.866 RESID 26 (C): 4.876 -0.292 3.576 1.563 0.793 -1.192 RESID 27 (R): 2.687 0.150 1.849 -0.527 1.334 0.517 RESID 28 (N): -1.016 0.084 1.091 -1.334 -1.315 -0.029 RESID 29 (A): 3.876 -0.060 1.107 0.368 -0.821 0.600 RESID 30 (N): 0.104 -0.096 0.227 0.642 0.287 0.069 RESID 31 (C): 1.574 -0.260 2.876 1.178 1.730 -0.134 RESID 32 (S): -0.530 -0.007 1.718 0.151 1.528 0.265 RESID 33 (L): 0.660 -0.453 2.525 2.928 -2.626 1.041 RESID 34 (P): ----- -0.163 0.397 -0.054 0.112 ----- RESID 35 (S): -0.132 -0.124 -1.488 -0.819 0.632 -0.179 RESID 36 (C): 2.002 0.013 0.852 2.149 2.535 -0.627 RESID 37 (Q): -3.360 0.190 1.283 0.701 -0.392 -0.490 RESID 38 (K): -2.109 0.057 -0.084 0.168 0.453 -0.086 RESID 39 (M): -0.102 0.398 1.261 -1.052 0.433 0.748 RESID 40 (K): 0.871 -0.123 1.009 1.258 0.289 0.902 RESID 41 (R): 0.738 0.041 1.944 1.043 -0.143 -0.569 RESID 42 (V): 3.002 -0.180 0.635 1.292 -1.188 0.071 RESID 43 (V): -1.204 0.002 1.139 -0.161 -0.082 -0.012 RESID 44 (Q): 2.927 -0.056 0.887 0.393 -0.058 -0.283 RESID 45 (H): -1.056 -0.033 0.972 -0.112 -2.820 0.115 RESID 46 (T): -5.074 -0.134 -0.883 -0.867 0.559 -0.421 RESID 47 (K): -0.100 -0.129 -1.175 0.056 0.007 -0.401 RESID 48 (G): -2.179 ----- -0.232 -0.771 ----- -0.777 RESID 49 (C): 2.184 -0.501 2.472 4.394 3.311 -0.584 RESID 50 (K): 6.124 0.440 0.214 -1.057 1.135 1.116 RESID 51 (R): 4.093 0.271 -1.063 0.694 2.853 0.218 RESID 52 (K): -1.399 0.533 -0.806 -1.922 0.450 0.310 RESID 53 (T): 4.070 -0.094 -1.170 -0.478 0.777 -0.376 RESID 54 (N): -2.087 0.378 -0.369 -1.556 -0.224 0.381 RESID 55 (G): 4.369 ----- 1.224 1.642 ----- 0.207 RESID 56 (G): -1.181 ----- -1.203 0.301 ----- 0.337 RESID 57 (C): 1.945 -0.383 1.873 0.760 3.222 0.098 RESID 58 (P): ----- -0.379 ----- 2.045 2.263 ----- RESID 59 (I): -1.841 -0.394 2.048 1.256 -0.756 -1.007 RESID 60 (C): 5.022 -0.122 1.084 4.390 3.435 0.450 RESID 61 (K): -3.139 -0.097 1.350 0.383 0.272 -0.065 RESID 62 (Q): -0.957 0.040 -0.125 0.406 0.245 -0.157 RESID 63 (L): -3.611 0.099 1.678 0.860 0.138 -0.619 RESID 64 (I): 0.154 0.001 -0.004 -0.308 0.032 -0.152 RESID 65 (A): 0.597 0.696 1.753 0.010 0.357 -0.670 RESID 66 (L): -4.995 0.086 0.218 0.153 -0.193 0.096 RESID 67 (A): 1.862 -0.037 0.489 0.525 0.921 -0.139 RESID 68 (A): -1.111 0.127 0.075 0.548 -0.492 0.097 RESID 69 (Y): ----- -0.073 ----- -1.435 1.129 ----- RESID 71 (A): ----- 0.160 0.434 -0.476 1.468 ----- RESID 72 (K): -1.260 -0.082 -1.189 -0.828 -0.277 -1.179 RESID 73 (H): -1.969 0.234 -1.777 -3.141 -1.491 -0.728 RESID 74 (C): 2.354 0.030 2.339 0.613 3.931 -1.103 RESID 75 (Q): 1.698 0.354 0.933 -0.352 1.851 0.812 RESID 76 (E): -0.884 -0.015 2.332 0.507 -1.970 0.559 RESID 77 (N): 5.065 -0.256 0.506 2.590 -0.768 0.184 RESID 78 (K): -0.983 0.325 -0.188 -2.409 -1.922 0.468 RESID 80 (P): ----- 0.093 ----- -0.412 -0.695 ----- RESID 81 (V): ----- -0.806 ----- 4.457 -0.907 ----- RESID 82 (P): ----- 0.730 ----- 0.878 -0.341 ----- RESID 83 (F): ----- -0.332 ----- 0.281 2.150 ----- RESID 84 (C): ----- -0.184 ----- 0.935 -0.232 ----- RESID 85 (L): -2.384 -0.084 ----- 1.469 -2.106 -0.210 RESID 86 (N): 0.839 0.063 ----- -2.521 0.266 0.270 RESID 87 (I): 2.749 0.182 ----- 0.032 2.725 -1.405 RESID 88 (K): ----- 0.093 ----- -1.293 0.579 ----- RESID 89 (Q): ----- -0.040 ----- 1.409 0.083 ----- DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 73 Average Difference: -0.378 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 90 Average Difference: -0.032 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 74 Average Difference: -0.572 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.460 ppm Count: 86 Average Difference: -0.089 +/- 1.466 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 82 Average Difference: -0.322 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 73 Average Difference: 0.045 +/- 0.555 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.464 -0.049 RESID 2 (T): C 174.580 174.580 173.949 0.631 RESID 2 (T): CA 62.450 62.450 62.723 -0.273 RESID 2 (T): CB 70.050 70.050 69.561 0.489 RESID 3 (Q): N 123.423 123.423 119.303 4.120 RESID 3 (Q): HA 4.480 4.480 4.591 -0.111 RESID 3 (Q): C 176.040 176.040 175.266 0.774 RESID 3 (Q): CA 55.950 55.950 55.807 0.143 RESID 3 (Q): CB 30.550 30.550 30.129 0.421 RESID 3 (Q): H 8.536 8.536 8.287 0.249 RESID 4 (S): N 119.390 119.390 115.646 3.744 RESID 4 (S): HA 4.834 4.834 4.702 0.132 RESID 4 (S): C 173.640 173.640 173.882 -0.242 RESID 4 (S): CA 56.250 56.250 59.288 -3.038 RESID 4 (S): CB 63.400 63.400 62.487 0.913 RESID 4 (S): H 8.150 8.150 8.220 -0.070 RESID 5 (P): HA 4.480 4.480 4.438 0.042 RESID 5 (P): C 178.180 178.180 176.100 2.080 RESID 5 (P): CA 64.040 64.040 63.436 0.604 RESID 5 (P): CB 32.120 32.120 32.022 0.098 RESID 6 (G): N 108.600 108.600 106.558 2.042 RESID 6 (G): C 174.930 174.930 174.266 0.664 RESID 6 (G): CA 45.750 45.750 44.625 1.125 RESID 6 (G): H 8.470 8.470 7.767 0.703 RESID 7 (D): N 121.260 121.260 122.593 -1.333 RESID 7 (D): HA 4.660 4.660 4.326 0.334 RESID 7 (D): C 177.580 177.580 177.372 0.208 RESID 7 (D): CA 55.200 55.200 57.923 -2.723 RESID 7 (D): CB 41.400 41.400 41.254 0.146 RESID 7 (D): H 8.130 8.130 7.818 0.312 RESID 8 (S): N 116.818 116.818 113.788 3.030 RESID 8 (S): HA 4.340 4.340 4.218 0.122 RESID 8 (S): C 176.310 176.310 176.651 -0.341 RESID 8 (S): CA 60.050 60.050 62.029 -1.979 RESID 8 (S): CB 63.190 63.190 62.740 0.450 RESID 8 (S): H 8.372 8.372 8.704 -0.332 RESID 9 (R): N 123.150 123.150 121.682 1.468 RESID 9 (R): HA 4.260 4.260 4.085 0.175 RESID 9 (R): C 177.710 177.710 178.624 -0.914 RESID 9 (R): CA 58.050 58.050 59.269 -1.218 RESID 9 (R): CB 30.350 30.350 30.261 0.089 RESID 9 (R): H 8.308 8.308 7.509 0.799 RESID 10 (R): N 119.940 119.940 119.872 0.068 RESID 10 (R): HA 4.110 4.110 4.129 -0.019 RESID 10 (R): C 178.180 178.180 178.954 -0.774 RESID 10 (R): CA 58.420 58.420 58.861 -0.441 RESID 10 (R): CB 30.260 30.260 29.684 0.576 RESID 10 (R): H 8.075 8.075 8.268 -0.193 RESID 11 (L): N 121.060 121.060 120.458 0.602 RESID 11 (L): HA 4.225 4.225 4.366 -0.141 RESID 11 (L): C 179.950 179.950 179.007 0.943 RESID 11 (L): CA 57.450 57.450 58.304 -0.854 RESID 11 (L): CB 41.910 41.910 41.628 0.282 RESID 11 (L): H 8.160 8.160 8.891 -0.731 RESID 12 (S): N 116.470 116.470 115.297 1.173 RESID 12 (S): HA 4.317 4.317 4.249 0.068 RESID 12 (S): C 176.960 176.960 176.831 0.129 RESID 12 (S): CA 60.760 60.760 61.353 -0.593 RESID 12 (S): CB 63.350 63.350 62.678 0.672 RESID 12 (S): H 8.179 8.179 7.756 0.423 RESID 13 (I): N 123.740 123.740 122.785 0.955 RESID 13 (I): HA 3.690 3.690 3.700 -0.010 RESID 13 (I): C 177.660 177.660 177.394 0.266 RESID 13 (I): CA 64.930 64.930 64.842 0.088 RESID 13 (I): CB 37.650 37.650 37.655 -0.005 RESID 13 (I): H 8.130 8.130 7.965 0.165 RESID 14 (Q): N 119.220 119.220 120.290 -1.070 RESID 14 (Q): HA 4.040 4.040 3.882 0.158 RESID 14 (Q): C 179.490 179.490 178.742 0.748 RESID 14 (Q): CA 59.750 59.750 59.876 -0.126 RESID 14 (Q): CB 27.730 27.730 28.428 -0.698 RESID 14 (Q): H 8.113 8.113 8.826 -0.713 RESID 15 (R): N 119.160 119.160 118.359 0.801 RESID 15 (R): HA 4.150 4.150 4.086 0.064 RESID 15 (R): C 179.460 179.460 178.230 1.230 RESID 15 (R): CA 59.150 59.150 59.220 -0.070 RESID 15 (R): CB 30.090 30.090 30.005 0.085 RESID 15 (R): H 8.200 8.200 8.324 -0.124 RESID 16 (A): N 124.140 124.140 124.267 -0.127 RESID 16 (A): HA 3.990 3.990 4.166 -0.176 RESID 16 (A): C 180.230 180.230 179.778 0.452 RESID 16 (A): CA 55.550 55.550 54.901 0.648 RESID 16 (A): CB 18.750 18.750 18.523 0.227 RESID 16 (A): H 8.071 8.071 7.640 0.431 RESID 17 (I): N 118.180 118.180 119.669 -1.489 RESID 17 (I): HA 3.712 3.712 3.453 0.259 RESID 17 (I): C 178.210 178.210 178.008 0.202 RESID 17 (I): CA 64.870 64.870 66.135 -1.265 RESID 17 (I): CB 37.640 37.640 37.930 -0.290 RESID 17 (I): H 8.534 8.534 8.844 -0.310 RESID 18 (Q): N 118.960 118.960 119.165 -0.205 RESID 18 (Q): HA 4.134 4.134 3.907 0.227 RESID 18 (Q): C 180.050 180.050 178.913 1.137 RESID 18 (Q): CA 59.340 59.340 59.550 -0.210 RESID 18 (Q): CB 28.030 28.030 28.450 -0.419 RESID 18 (Q): H 8.200 8.200 8.681 -0.481 RESID 19 (S): N 116.320 116.320 116.603 -0.283 RESID 19 (S): HA 4.388 4.388 4.146 0.242 RESID 19 (S): C 176.460 176.460 176.368 0.092 RESID 19 (S): CA 62.250 62.250 62.546 -0.296 RESID 19 (S): CB 63.270 63.270 63.025 0.245 RESID 19 (S): H 8.190 8.190 8.485 -0.295 RESID 20 (L): N 125.540 125.540 124.248 1.292 RESID 20 (L): HA 4.075 4.075 3.963 0.112 RESID 20 (L): C 177.640 177.640 178.397 -0.757 RESID 20 (L): CA 58.750 58.750 58.357 0.393 RESID 20 (L): CB 42.390 42.390 41.856 0.534 RESID 20 (L): H 8.290 8.290 8.179 0.111 RESID 21 (V): N 118.690 118.690 118.190 0.500 RESID 21 (V): HA 3.356 3.356 3.462 -0.106 RESID 21 (V): C 178.770 178.770 178.086 0.684 RESID 21 (V): CA 66.850 66.850 67.288 -0.438 RESID 21 (V): CB 31.450 31.450 30.924 0.526 RESID 21 (V): H 8.532 8.532 8.909 -0.377 RESID 22 (H): N 116.230 116.230 119.926 -3.696 RESID 22 (H): HA 4.230 4.230 4.211 0.019 RESID 22 (H): C 178.420 178.420 177.070 1.350 RESID 22 (H): CA 59.980 59.980 60.241 -0.261 RESID 22 (H): CB 27.830 27.830 29.895 -2.065 RESID 22 (H): H 7.980 7.980 8.435 -0.455 RESID 23 (A): N 121.520 121.520 121.220 0.300 RESID 23 (A): HA 4.225 4.225 4.205 0.020 RESID 23 (A): C 179.540 179.540 178.478 1.062 RESID 23 (A): CA 55.250 55.250 54.833 0.417 RESID 23 (A): CB 19.550 19.550 18.628 0.922 RESID 23 (A): H 8.640 8.640 8.556 0.084 RESID 24 (A): N 116.860 116.860 119.247 -2.387 RESID 24 (A): HA 4.100 4.100 4.034 0.066 RESID 24 (A): C 178.130 178.130 179.491 -1.361 RESID 24 (A): CA 54.090 54.090 54.392 -0.303 RESID 24 (A): CB 18.750 18.750 18.683 0.067 RESID 24 (A): H 8.260 8.260 7.793 0.467 RESID 25 (Q): N 112.450 112.450 117.788 -5.338 RESID 25 (Q): HA 4.495 4.495 4.129 0.366 RESID 25 (Q): C 174.940 174.940 176.420 -1.480 RESID 25 (Q): CA 54.650 54.650 56.735 -2.085 RESID 25 (Q): CB 30.650 30.650 29.954 0.696 RESID 25 (Q): H 7.260 7.260 8.205 -0.945 RESID 26 (C): N 124.510 124.510 120.286 4.224 RESID 26 (C): HA 3.915 3.915 4.230 -0.315 RESID 26 (C): C 176.690 176.690 173.513 3.177 RESID 26 (C): CA 60.980 60.980 59.028 1.952 RESID 26 (C): CB 29.350 29.350 28.993 0.357 RESID 26 (C): H 7.365 7.365 8.335 -0.970 RESID 27 (R): N 129.870 129.870 127.251 2.619 RESID 27 (R): HA 4.635 4.635 4.501 0.134 RESID 27 (R): C 175.660 175.660 173.878 1.782 RESID 27 (R): CA 54.550 54.550 55.047 -0.498 RESID 27 (R): CB 30.350 30.350 29.011 1.339 RESID 27 (R): H 8.880 8.880 8.402 0.478 RESID 28 (N): N 120.810 120.810 121.533 -0.723 RESID 28 (N): HA 4.870 4.870 4.795 0.075 RESID 28 (N): C 176.120 176.120 174.895 1.225 RESID 28 (N): CA 51.930 51.930 53.130 -1.200 RESID 28 (N): CB 39.060 39.060 40.596 -1.536 RESID 28 (N): H 7.980 7.980 7.993 -0.013 RESID 29 (A): N 130.470 130.470 126.995 3.475 RESID 29 (A): HA 4.133 4.133 4.253 -0.120 RESID 29 (A): C 178.380 178.380 176.623 1.757 RESID 29 (A): CA 54.290 54.290 53.520 0.770 RESID 29 (A): CB 18.370 18.370 19.324 -0.954 RESID 29 (A): H 9.134 9.134 8.648 0.486 RESID 30 (N): N 114.590 114.590 114.096 0.494 RESID 30 (N): HA 4.875 4.875 5.230 -0.355 RESID 30 (N): C 174.530 174.530 174.302 0.228 RESID 30 (N): CA 51.930 51.930 52.039 -0.109 RESID 30 (N): CB 38.910 38.910 39.587 -0.678 RESID 30 (N): H 8.114 8.114 7.887 0.227 RESID 31 (C): N 123.270 123.270 121.556 1.714 RESID 31 (C): HA 4.050 4.050 4.282 -0.232 RESID 31 (C): C 177.170 177.170 174.644 2.526 RESID 31 (C): CA 61.880 61.880 60.218 1.663 RESID 31 (C): CB 30.010 30.010 28.689 1.321 RESID 31 (C): H 7.210 7.210 7.536 -0.326 RESID 32 (S): N 124.300 124.300 125.345 -1.045 RESID 32 (S): HA 4.609 4.609 4.597 0.012 RESID 32 (S): C 175.020 175.020 173.005 2.015 RESID 32 (S): CA 58.010 58.010 58.088 -0.078 RESID 32 (S): CB 64.120 64.120 63.066 1.054 RESID 32 (S): H 8.767 8.767 8.590 0.177 RESID 33 (L): N 128.860 128.860 127.569 1.291 RESID 33 (L): HA 4.538 4.538 4.979 -0.441 RESID 33 (L): C 177.230 177.230 174.695 2.535 RESID 33 (L): CA 54.450 54.450 51.304 3.146 RESID 33 (L): CB 40.970 40.970 42.914 -1.944 RESID 33 (L): H 8.546 8.546 7.550 0.996 RESID 34 (P): HA 4.370 4.370 4.374 -0.004 RESID 34 (P): C 178.640 178.640 178.575 0.065 RESID 34 (P): CA 65.530 65.530 65.595 -0.065 RESID 34 (P): CB 31.970 31.970 31.913 0.057 RESID 35 (S): N 111.940 111.940 113.988 -2.048 RESID 35 (S): HA 4.127 4.127 4.356 -0.229 RESID 35 (S): C 174.750 174.750 176.263 -1.513 RESID 35 (S): CA 60.100 60.100 61.102 -1.002 RESID 35 (S): CB 62.910 62.910 62.781 0.129 RESID 35 (S): H 8.350 8.350 8.626 -0.276 RESID 36 (C): N 125.790 125.790 123.171 2.619 RESID 36 (C): HA 4.215 4.215 4.114 0.101 RESID 36 (C): C 177.070 177.070 175.995 1.075 RESID 36 (C): CA 63.900 63.900 62.132 1.768 RESID 36 (C): CB 29.650 29.650 27.243 2.407 RESID 36 (C): H 7.490 7.490 8.062 -0.572 RESID 37 (Q): N 115.860 115.860 119.016 -3.156 RESID 37 (Q): HA 4.010 4.010 3.814 0.196 RESID 37 (Q): C 179.690 179.690 178.366 1.324 RESID 37 (Q): CA 59.980 59.980 59.208 0.772 RESID 37 (Q): CB 27.820 27.820 28.253 -0.433 RESID 37 (Q): H 8.170 8.170 8.623 -0.453 RESID 38 (K): N 117.470 117.470 119.425 -1.955 RESID 38 (K): HA 4.060 4.060 4.004 0.056 RESID 38 (K): C 179.230 179.230 179.316 -0.086 RESID 38 (K): CA 59.450 59.450 59.266 0.184 RESID 38 (K): CB 32.650 32.650 32.211 0.439 RESID 38 (K): H 7.920 7.920 8.070 -0.150 RESID 39 (M): N 118.050 118.050 118.238 -0.188 RESID 39 (M): HA 4.559 4.559 4.139 0.420 RESID 39 (M): C 179.720 179.720 178.453 1.267 RESID 39 (M): CA 57.250 57.250 58.305 -1.055 RESID 39 (M): CB 32.550 32.550 32.102 0.448 RESID 39 (M): H 8.370 8.370 7.631 0.739 RESID 40 (K): N 121.630 121.630 120.356 1.274 RESID 40 (K): HA 3.840 3.840 3.958 -0.118 RESID 40 (K): C 180.150 180.150 179.169 0.981 RESID 40 (K): CA 61.520 61.520 60.202 1.318 RESID 40 (K): CB 32.620 32.620 32.280 0.340 RESID 40 (K): H 9.490 9.490 8.614 0.876 RESID 41 (R): N 118.300 118.300 117.454 0.846 RESID 41 (R): HA 4.180 4.180 4.178 0.002 RESID 41 (R): C 180.080 180.080 177.839 2.241 RESID 41 (R): CA 59.750 59.750 58.616 1.134 RESID 41 (R): CB 30.010 30.010 30.133 -0.123 RESID 41 (R): H 7.610 7.610 7.995 -0.385 RESID 42 (V): N 121.750 121.750 119.097 2.653 RESID 42 (V): HA 3.745 3.745 4.014 -0.269 RESID 42 (V): C 178.130 178.130 177.461 0.669 RESID 42 (V): CA 66.760 66.760 64.654 2.106 RESID 42 (V): CB 31.520 31.520 32.772 -1.252 RESID 42 (V): H 7.760 7.760 7.736 0.024 RESID 43 (V): N 120.580 120.580 121.867 -1.287 RESID 43 (V): HA 3.531 3.531 3.592 -0.061 RESID 43 (V): C 179.310 179.310 178.600 0.710 RESID 43 (V): CA 67.120 67.120 67.200 -0.080 RESID 43 (V): CB 31.510 31.510 30.985 0.525 RESID 43 (V): H 8.500 8.500 8.504 -0.004 RESID 44 (Q): N 119.280 119.280 116.529 2.751 RESID 44 (Q): HA 4.010 4.010 4.064 -0.054 RESID 44 (Q): C 179.330 179.330 178.486 0.844 RESID 44 (Q): CA 59.060 59.060 58.693 0.367 RESID 44 (Q): CB 28.030 28.030 28.237 -0.207 RESID 44 (Q): H 8.400 8.400 8.692 -0.292 RESID 45 (H): N 119.160 119.160 119.314 -0.154 RESID 45 (H): HA 4.283 4.283 4.291 -0.008 RESID 45 (H): C 178.250 178.250 177.418 0.832 RESID 45 (H): CA 59.950 59.950 59.980 -0.030 RESID 45 (H): CB 27.150 27.150 29.730 -2.580 RESID 45 (H): H 8.190 8.190 8.073 0.117 RESID 46 (T): N 111.110 111.110 115.320 -4.210 RESID 46 (T): HA 3.859 3.859 3.991 -0.132 RESID 46 (T): C 176.350 176.350 177.076 -0.726 RESID 46 (T): CA 65.670 65.670 66.864 -1.194 RESID 46 (T): CB 69.190 69.190 68.627 0.563 RESID 46 (T): H 7.980 7.980 8.378 -0.398 RESID 47 (K): N 120.510 120.510 120.499 0.011 RESID 47 (K): HA 4.090 4.090 4.125 -0.035 RESID 47 (K): C 178.150 178.150 178.634 -0.484 RESID 47 (K): CA 58.750 58.750 59.295 -0.545 RESID 47 (K): CB 32.360 32.360 32.198 0.162 RESID 47 (K): H 7.410 7.410 7.687 -0.277 RESID 48 (G): N 104.210 104.210 105.677 -1.467 RESID 48 (G): C 174.220 174.220 174.517 -0.297 RESID 48 (G): CA 44.753 44.753 45.653 -0.900 RESID 48 (G): H 7.180 7.180 8.129 -0.949 RESID 49 (C): N 123.560 123.560 121.192 2.368 RESID 49 (C): HA 4.010 4.010 4.501 -0.491 RESID 49 (C): C 177.230 177.230 174.466 2.764 RESID 49 (C): CA 61.230 61.230 57.512 3.718 RESID 49 (C): CB 29.850 29.850 26.509 3.341 RESID 49 (C): H 6.981 6.981 7.642 -0.661 RESID 50 (K): N 128.350 128.350 122.528 5.822 RESID 50 (K): HA 4.524 4.524 4.078 0.446 RESID 50 (K): C 178.040 178.040 177.596 0.444 RESID 50 (K): CA 56.750 56.750 57.948 -1.198 RESID 50 (K): CB 32.950 32.950 31.947 1.003 RESID 50 (K): H 8.999 8.999 7.865 1.134 RESID 51 (R): N 122.550 122.550 118.150 4.400 RESID 51 (R): HA 4.428 4.428 4.127 0.301 RESID 51 (R): C 177.410 177.410 178.497 -1.087 RESID 51 (R): CA 57.750 57.750 57.266 0.484 RESID 51 (R): CB 31.860 31.860 28.926 2.934 RESID 51 (R): H 8.558 8.558 8.382 0.176 RESID 52 (K): N 119.040 119.040 119.148 -0.108 RESID 52 (K): HA 4.534 4.534 4.020 0.514 RESID 52 (K): C 177.610 177.610 178.308 -0.698 RESID 52 (K): CA 57.970 57.970 60.445 -2.475 RESID 52 (K): CB 32.350 32.350 31.902 0.448 RESID 52 (K): H 8.490 8.490 8.144 0.346 RESID 53 (T): N 113.034 113.034 108.716 4.318 RESID 53 (T): HA 4.160 4.160 4.301 -0.141 RESID 53 (T): C 175.610 175.610 176.573 -0.963 RESID 53 (T): CA 64.050 64.050 63.831 0.219 RESID 53 (T): CB 69.120 69.120 68.730 0.391 RESID 53 (T): H 7.760 7.760 8.282 -0.522 RESID 54 (N): N 119.860 119.860 121.239 -1.379 RESID 54 (N): HA 4.920 4.920 4.584 0.336 RESID 54 (N): C 176.330 176.330 176.447 -0.117 RESID 54 (N): CA 53.720 53.720 55.644 -1.924 RESID 54 (N): CB 38.350 38.350 38.648 -0.298 RESID 54 (N): H 8.290 8.290 8.035 0.255 RESID 55 (G): N 107.570 107.570 104.254 3.316 RESID 55 (G): C 175.660 175.660 174.490 1.170 RESID 55 (G): CA 45.938 45.938 44.227 1.711 RESID 55 (G): H 8.006 8.006 7.811 0.195 RESID 56 (G): N 107.290 107.290 108.756 -1.466 RESID 56 (G): C 173.710 173.710 174.838 -1.128 RESID 56 (G): CA 45.570 45.570 45.585 -0.015 RESID 56 (G): H 7.840 7.840 7.480 0.360 RESID 57 (C): N 122.730 122.730 120.600 2.130 RESID 57 (C): HA 4.505 4.505 4.883 -0.378 RESID 57 (C): C 175.090 175.090 173.174 1.916 RESID 57 (C): CA 55.950 55.950 55.206 0.744 RESID 57 (C): CB 30.760 30.760 28.314 2.446 RESID 57 (C): H 8.048 8.048 7.904 0.144 RESID 58 (P): HA 4.338 4.338 4.690 -0.352 RESID 58 (P): CA 65.050 65.050 62.836 2.214 RESID 58 (P): CB 32.620 32.620 30.441 2.179 RESID 59 (I): N 121.256 121.256 123.874 -2.618 RESID 59 (I): HA 3.818 3.818 4.239 -0.421 RESID 59 (I): C 178.820 178.820 176.272 2.548 RESID 59 (I): CA 64.590 64.590 63.214 1.376 RESID 59 (I): CB 38.890 38.890 39.192 -0.302 RESID 59 (I): H 7.900 7.900 8.968 -1.068 RESID 60 (C): N 123.970 123.970 119.842 4.128 RESID 60 (C): HA 4.117 4.117 4.311 -0.194 RESID 60 (C): C 178.110 178.110 176.785 1.325 RESID 60 (C): CA 66.090 66.090 59.977 6.113 RESID 60 (C): CB 29.150 29.150 26.398 2.752 RESID 60 (C): H 8.914 8.914 8.202 0.712 RESID 61 (K): N 117.210 117.210 120.617 -3.407 RESID 61 (K): HA 3.910 3.910 4.020 -0.110 RESID 61 (K): C 179.460 179.460 178.169 1.291 RESID 61 (K): CA 59.970 59.970 59.897 0.073 RESID 61 (K): CB 32.650 32.650 32.397 0.253 RESID 61 (K): H 8.090 8.090 8.008 0.082 RESID 62 (Q): N 117.780 117.780 118.703 -0.923 RESID 62 (Q): HA 4.203 4.203 4.151 0.052 RESID 62 (Q): C 178.564 178.564 178.594 -0.030 RESID 62 (Q): CA 58.450 58.450 58.174 0.276 RESID 62 (Q): CB 29.140 29.140 29.023 0.117 RESID 62 (Q): H 7.360 7.360 7.529 -0.169 RESID 63 (L): N 119.930 119.930 123.403 -3.473 RESID 63 (L): HA 4.218 4.218 4.108 0.110 RESID 63 (L): C 179.440 179.440 177.861 1.579 RESID 63 (L): CA 58.550 58.550 57.674 0.876 RESID 63 (L): CB 41.910 41.910 41.782 0.128 RESID 63 (L): H 8.075 8.075 8.887 -0.812 RESID 64 (I): N 120.280 120.280 120.026 0.254 RESID 64 (I): HA 3.600 3.600 3.547 0.053 RESID 64 (I): C 177.950 177.950 177.700 0.250 RESID 64 (I): CA 65.250 65.250 65.673 -0.423 RESID 64 (I): CB 37.320 37.320 37.194 0.126 RESID 64 (I): H 8.466 8.466 8.600 -0.134 RESID 65 (A): N 122.590 122.590 122.349 0.241 RESID 65 (A): HA 4.185 4.185 3.287 0.898 RESID 65 (A): C 181.010 181.010 178.966 2.044 RESID 65 (A): CA 55.220 55.220 55.014 0.206 RESID 65 (A): CB 18.450 18.450 17.953 0.497 RESID 65 (A): H 7.496 7.496 7.967 -0.471 RESID 66 (L): N 115.599 115.599 120.471 -4.872 RESID 66 (L): HA 4.100 4.100 3.983 0.117 RESID 66 (L): C 179.380 179.380 179.130 0.250 RESID 66 (L): CA 57.930 57.930 57.940 -0.010 RESID 66 (L): CB 41.410 41.410 41.632 -0.222 RESID 66 (L): H 8.139 8.139 8.202 -0.063 RESID 67 (A): N 122.670 122.670 120.716 1.954 RESID 67 (A): HA 3.958 3.958 3.982 -0.024 RESID 67 (A): C 180.060 180.060 179.392 0.668 RESID 67 (A): CA 55.750 55.750 55.257 0.493 RESID 67 (A): CB 19.220 19.220 18.282 0.938 RESID 67 (A): H 8.770 8.770 8.974 -0.204 RESID 68 (A): N 120.580 120.580 122.652 -2.072 RESID 68 (A): HA 4.142 4.142 4.351 -0.209 RESID 68 (A): C 179.540 179.540 179.991 -0.451 RESID 68 (A): CA 55.450 55.450 54.836 0.614 RESID 68 (A): CB 18.220 18.220 18.589 -0.369 RESID 68 (A): H 8.604 8.604 8.463 0.141 RESID 69 (Y): HA 4.345 4.345 4.316 0.029 RESID 69 (Y): CA 57.750 57.750 58.742 -0.992 RESID 69 (Y): CB 38.580 38.580 37.154 1.426 RESID 71 (A): HA 4.000 4.000 3.889 0.111 RESID 71 (A): C 179.540 179.540 179.880 -0.340 RESID 71 (A): CA 54.850 54.850 55.104 -0.254 RESID 71 (A): CB 19.650 19.650 18.088 1.562 RESID 72 (K): N 114.680 114.680 115.880 -1.200 RESID 72 (K): HA 3.904 3.904 4.028 -0.124 RESID 72 (K): C 177.120 177.120 177.591 -0.471 RESID 72 (K): CA 58.230 58.230 59.089 -0.859 RESID 72 (K): CB 32.340 32.340 32.695 -0.355 RESID 72 (K): H 7.080 7.080 8.282 -1.202 RESID 73 (H): N 113.498 113.498 114.456 -0.958 RESID 73 (H): HA 4.826 4.826 4.650 0.176 RESID 73 (H): C 173.660 173.660 174.758 -1.098 RESID 73 (H): CA 54.380 54.380 55.189 -0.809 RESID 73 (H): CB 30.350 30.350 31.289 -0.939 RESID 73 (H): H 7.250 7.250 7.658 -0.408 RESID 74 (C): N 123.830 123.830 119.310 4.520 RESID 74 (C): HA 4.150 4.150 4.625 -0.475 RESID 74 (C): C 176.480 176.480 174.227 2.253 RESID 74 (C): CA 60.250 60.250 57.767 2.482 RESID 74 (C): CB 29.930 29.930 29.406 0.524 RESID 74 (C): H 7.140 7.140 7.924 -0.784 RESID 75 (Q): N 128.740 128.740 123.804 4.936 RESID 75 (Q): HA 4.685 4.685 4.524 0.161 RESID 75 (Q): C 176.090 176.090 174.427 1.663 RESID 75 (Q): CA 54.900 54.900 55.331 -0.431 RESID 75 (Q): CB 29.840 29.840 28.319 1.521 RESID 75 (Q): H 9.088 9.088 8.410 0.678 RESID 76 (E): N 123.190 123.190 123.558 -0.368 RESID 76 (E): HA 4.480 4.480 4.543 -0.062 RESID 76 (E): C 177.030 177.030 174.309 2.721 RESID 76 (E): CA 56.210 56.210 56.388 -0.178 RESID 76 (E): CB 30.660 30.660 31.934 -1.274 RESID 76 (E): H 8.390 8.390 8.267 0.123 RESID 77 (N): N 124.760 124.760 121.954 2.806 RESID 77 (N): HA 4.549 4.549 4.812 -0.263 RESID 77 (N): C 176.070 176.070 175.321 0.749 RESID 77 (N): CA 55.100 55.100 53.594 1.506 RESID 77 (N): CB 38.650 38.650 39.010 -0.360 RESID 77 (N): H 8.848 8.848 8.734 0.114 RESID 78 (K): N 120.810 120.810 118.904 1.906 RESID 78 (K): HA 4.460 4.460 4.460 0.000 RESID 78 (K): C 175.230 175.230 176.371 -1.141 RESID 78 (K): CA 54.920 54.920 57.673 -2.753 RESID 78 (K): CB 31.020 31.020 34.423 -3.403 RESID 78 (K): H 8.636 8.636 8.521 0.115 RESID 80 (P): HA 4.710 4.710 4.503 0.207 RESID 80 (P): CA 62.850 62.850 63.525 -0.675 RESID 80 (P): CB 32.150 32.150 32.870 -0.720 RESID 81 (V): HA 3.578 3.578 4.318 -0.740 RESID 81 (V): CA 62.350 62.350 57.869 4.481 RESID 81 (V): CB 31.616 31.616 31.944 -0.328 RESID 82 (P): HA 4.850 4.850 4.053 0.797 RESID 82 (P): CA 63.350 63.350 62.631 0.719 RESID 82 (P): CB 32.050 32.050 32.166 -0.116 RESID 83 (F): HA 4.160 4.160 4.244 -0.084 RESID 83 (F): CA 58.950 58.950 59.458 -0.508 RESID 83 (F): CB 38.250 38.250 36.540 1.710 RESID 84 (C): HA 4.597 4.597 4.835 -0.238 RESID 84 (C): CA 56.750 56.750 56.346 0.404 RESID 84 (C): CB 30.150 30.150 30.347 -0.197 RESID 85 (L): N 119.930 119.930 120.347 -0.417 RESID 85 (L): HA 3.958 3.958 4.062 -0.104 RESID 85 (L): CA 59.350 59.350 57.126 2.224 RESID 85 (L): CB 38.180 38.180 39.094 -0.914 RESID 85 (L): H 8.220 8.220 8.524 -0.304 RESID 86 (N): N 115.750 115.750 116.174 -0.424 RESID 86 (N): HA 4.580 4.580 4.857 -0.277 RESID 86 (N): CA 51.860 51.860 54.244 -2.384 RESID 86 (N): CB 38.610 38.610 40.562 -1.952 RESID 86 (N): H 7.789 7.789 8.311 -0.522 RESID 87 (I): N 123.260 123.260 118.833 4.427 RESID 87 (I): HA 4.220 4.220 4.083 0.137 RESID 87 (I): CA 61.850 61.850 61.516 0.334 RESID 87 (I): CB 41.330 41.330 37.764 3.567 RESID 87 (I): H 7.160 7.160 8.347 -1.187 RESID 88 (K): HA 4.450 4.450 4.431 0.019 RESID 88 (K): CA 54.530 54.530 55.636 -1.106 RESID 88 (K): CB 31.450 31.450 30.895 0.555 RESID 89 (Q): HA 4.450 4.450 4.435 0.015 RESID 89 (Q): CA 56.210 56.210 55.287 0.923 RESID 89 (Q): CB 29.250 29.250 30.360 -1.110 N HA C CA CB H RESID 3 (Q): 4.120 -0.111 0.774 0.143 0.421 0.249 RESID 4 (S): 3.744 0.132 -0.242 -3.038 0.913 -0.070 RESID 5 (P): ----- 0.042 2.080 0.604 0.098 ----- RESID 6 (G): 2.042 ----- 0.664 1.125 ----- 0.703 RESID 7 (D): -1.333 0.334 0.208 -2.723 0.146 0.312 RESID 8 (S): 3.030 0.122 -0.341 -1.979 0.450 -0.332 RESID 9 (R): 1.468 0.175 -0.914 -1.218 0.089 0.799 RESID 10 (R): 0.068 -0.019 -0.774 -0.441 0.576 -0.193 RESID 11 (L): 0.602 -0.141 0.943 -0.854 0.282 -0.731 RESID 12 (S): 1.173 0.068 0.129 -0.593 0.672 0.423 RESID 13 (I): 0.955 -0.010 0.266 0.088 -0.005 0.165 RESID 14 (Q): -1.070 0.158 0.748 -0.126 -0.698 -0.713 RESID 15 (R): 0.801 0.064 1.230 -0.070 0.085 -0.124 RESID 16 (A): -0.127 -0.176 0.452 0.648 0.227 0.431 RESID 17 (I): -1.489 0.259 0.202 -1.265 -0.290 -0.310 RESID 18 (Q): -0.205 0.227 1.137 -0.210 -0.419 -0.481 RESID 19 (S): -0.283 0.242 0.092 -0.296 0.245 -0.295 RESID 20 (L): 1.292 0.112 -0.757 0.393 0.534 0.111 RESID 21 (V): 0.500 -0.106 0.684 -0.438 0.526 -0.377 RESID 22 (H): -3.696 0.019 1.350 -0.261 -2.065 -0.455 RESID 23 (A): 0.300 0.020 1.062 0.417 0.922 0.084 RESID 24 (A): -2.387 0.066 -1.361 -0.303 0.067 0.467 RESID 25 (Q): -5.338 0.366 -1.480 -2.085 0.696 -0.945 RESID 26 (C): 4.224 -0.315 3.177 1.952 0.357 -0.970 RESID 27 (R): 2.619 0.134 1.782 -0.498 1.339 0.478 RESID 28 (N): -0.723 0.075 1.225 -1.200 -1.536 -0.013 RESID 29 (A): 3.475 -0.120 1.757 0.770 -0.954 0.486 RESID 30 (N): 0.494 -0.355 0.228 -0.109 -0.678 0.227 RESID 31 (C): 1.714 -0.232 2.526 1.663 1.321 -0.326 RESID 32 (S): -1.045 0.012 2.015 -0.078 1.054 0.177 RESID 33 (L): 1.291 -0.441 2.535 3.146 -1.944 0.996 RESID 34 (P): ----- -0.004 0.065 -0.065 0.057 ----- RESID 35 (S): -2.048 -0.229 -1.513 -1.002 0.129 -0.276 RESID 36 (C): 2.619 0.101 1.075 1.768 2.407 -0.572 RESID 37 (Q): -3.156 0.196 1.324 0.772 -0.433 -0.453 RESID 38 (K): -1.955 0.056 -0.086 0.184 0.439 -0.150 RESID 39 (M): -0.188 0.420 1.267 -1.055 0.448 0.739 RESID 40 (K): 1.274 -0.118 0.981 1.318 0.340 0.876 RESID 41 (R): 0.846 0.002 2.241 1.134 -0.123 -0.385 RESID 42 (V): 2.653 -0.269 0.669 2.106 -1.252 0.024 RESID 43 (V): -1.287 -0.061 0.710 -0.080 0.525 -0.004 RESID 44 (Q): 2.751 -0.054 0.844 0.367 -0.207 -0.292 RESID 45 (H): -0.154 -0.008 0.832 -0.030 -2.580 0.117 RESID 46 (T): -4.210 -0.132 -0.726 -1.194 0.563 -0.398 RESID 47 (K): 0.011 -0.035 -0.484 -0.545 0.162 -0.277 RESID 48 (G): -1.467 ----- -0.297 -0.900 ----- -0.949 RESID 49 (C): 2.368 -0.491 2.764 3.718 3.341 -0.661 RESID 50 (K): 5.822 0.446 0.444 -1.198 1.003 1.134 RESID 51 (R): 4.400 0.301 -1.087 0.484 2.934 0.176 RESID 52 (K): -0.108 0.514 -0.698 -2.475 0.448 0.346 RESID 53 (T): 4.318 -0.141 -0.963 0.219 0.391 -0.522 RESID 54 (N): -1.379 0.336 -0.117 -1.924 -0.298 0.255 RESID 55 (G): 3.316 ----- 1.170 1.711 ----- 0.195 RESID 56 (G): -1.466 ----- -1.128 -0.015 ----- 0.360 RESID 57 (C): 2.130 -0.378 1.916 0.744 2.446 0.144 RESID 58 (P): ----- -0.352 ----- 2.214 2.179 ----- RESID 59 (I): -2.618 -0.421 2.548 1.376 -0.302 -1.068 RESID 60 (C): 4.128 -0.194 1.325 6.113 2.752 0.712 RESID 61 (K): -3.407 -0.110 1.291 0.073 0.253 0.082 RESID 62 (Q): -0.923 0.052 -0.030 0.276 0.117 -0.169 RESID 63 (L): -3.473 0.110 1.579 0.876 0.128 -0.812 RESID 64 (I): 0.254 0.053 0.250 -0.423 0.126 -0.134 RESID 65 (A): 0.241 0.898 2.044 0.206 0.497 -0.471 RESID 66 (L): -4.872 0.117 0.250 -0.010 -0.222 -0.063 RESID 67 (A): 1.954 -0.024 0.668 0.493 0.938 -0.204 RESID 68 (A): -2.072 -0.209 -0.451 0.614 -0.369 0.141 RESID 69 (Y): ----- 0.029 ----- -0.992 1.426 ----- RESID 71 (A): ----- 0.111 -0.340 -0.254 1.562 ----- RESID 72 (K): -1.200 -0.124 -0.471 -0.859 -0.355 -1.202 RESID 73 (H): -0.958 0.176 -1.098 -0.809 -0.939 -0.408 RESID 74 (C): 4.520 -0.475 2.253 2.482 0.524 -0.784 RESID 75 (Q): 4.936 0.161 1.663 -0.431 1.521 0.678 RESID 76 (E): -0.368 -0.062 2.721 -0.178 -1.274 0.123 RESID 77 (N): 2.806 -0.263 0.749 1.506 -0.360 0.114 RESID 78 (K): 1.906 0.000 -1.141 -2.753 -3.403 0.115 RESID 80 (P): ----- 0.207 ----- -0.675 -0.720 ----- RESID 81 (V): ----- -0.740 ----- 4.481 -0.328 ----- RESID 82 (P): ----- 0.797 ----- 0.719 -0.116 ----- RESID 83 (F): ----- -0.084 ----- -0.508 1.710 ----- RESID 84 (C): ----- -0.238 ----- 0.404 -0.197 ----- RESID 85 (L): -0.417 -0.104 ----- 2.224 -0.914 -0.304 RESID 86 (N): -0.424 -0.277 ----- -2.384 -1.952 -0.522 RESID 87 (I): 4.427 0.137 ----- 0.334 3.567 -1.187 RESID 88 (K): ----- 0.019 ----- -1.106 0.555 ----- RESID 89 (Q): ----- 0.015 ----- 0.923 -1.110 ----- DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 73 Average Difference: -0.490 +/- 2.501 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 90 Average Difference: -0.012 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 74 Average Difference: -0.609 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.505 ppm Count: 86 Average Difference: -0.126 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 82 Average Difference: -0.231 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 73 Average Difference: 0.084 +/- 0.523 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.244 0.171 RESID 2 (T): C 174.580 174.580 175.490 -0.910 RESID 2 (T): CA 62.450 62.450 63.617 -1.167 RESID 2 (T): CB 70.050 70.050 69.196 0.854 RESID 3 (Q): N 123.423 123.423 117.245 6.178 RESID 3 (Q): HA 4.480 4.480 4.486 -0.006 RESID 3 (Q): C 176.040 176.040 176.907 -0.867 RESID 3 (Q): CA 55.950 55.950 56.327 -0.377 RESID 3 (Q): CB 30.550 30.550 30.062 0.488 RESID 3 (Q): H 8.536 8.536 8.206 0.330 RESID 4 (S): N 119.390 119.390 117.323 2.067 RESID 4 (S): HA 4.834 4.834 4.531 0.303 RESID 4 (S): C 173.640 173.640 173.605 0.035 RESID 4 (S): CA 56.250 56.250 60.191 -3.941 RESID 4 (S): CB 63.400 63.400 62.013 1.387 RESID 4 (S): H 8.150 8.150 8.541 -0.391 RESID 5 (P): HA 4.480 4.480 4.511 -0.031 RESID 5 (P): C 178.180 178.180 176.366 1.814 RESID 5 (P): CA 64.040 64.040 63.510 0.530 RESID 5 (P): CB 32.120 32.120 32.168 -0.048 RESID 6 (G): N 108.600 108.600 106.235 2.365 RESID 6 (G): C 174.930 174.930 174.638 0.292 RESID 6 (G): CA 45.750 45.750 44.638 1.112 RESID 6 (G): H 8.470 8.470 7.626 0.844 RESID 7 (D): N 121.260 121.260 123.598 -2.338 RESID 7 (D): HA 4.660 4.660 4.328 0.332 RESID 7 (D): C 177.580 177.580 176.796 0.784 RESID 7 (D): CA 55.200 55.200 57.622 -2.422 RESID 7 (D): CB 41.400 41.400 41.354 0.046 RESID 7 (D): H 8.130 8.130 8.803 -0.673 RESID 8 (S): N 116.818 116.818 114.432 2.386 RESID 8 (S): HA 4.340 4.340 4.198 0.142 RESID 8 (S): C 176.310 176.310 176.645 -0.335 RESID 8 (S): CA 60.050 60.050 61.225 -1.175 RESID 8 (S): CB 63.190 63.190 63.162 0.028 RESID 8 (S): H 8.372 8.372 8.073 0.299 RESID 9 (R): N 123.150 123.150 121.473 1.677 RESID 9 (R): HA 4.260 4.260 4.087 0.173 RESID 9 (R): C 177.710 177.710 178.325 -0.615 RESID 9 (R): CA 58.050 58.050 58.752 -0.702 RESID 9 (R): CB 30.350 30.350 29.776 0.574 RESID 9 (R): H 8.308 8.308 7.597 0.711 RESID 10 (R): N 119.940 119.940 119.820 0.120 RESID 10 (R): HA 4.110 4.110 4.058 0.052 RESID 10 (R): C 178.180 178.180 178.875 -0.695 RESID 10 (R): CA 58.420 58.420 59.740 -1.320 RESID 10 (R): CB 30.260 30.260 30.163 0.097 RESID 10 (R): H 8.075 8.075 7.979 0.096 RESID 11 (L): N 121.060 121.060 119.680 1.380 RESID 11 (L): HA 4.225 4.225 4.127 0.098 RESID 11 (L): C 179.950 179.950 179.169 0.781 RESID 11 (L): CA 57.450 57.450 58.237 -0.787 RESID 11 (L): CB 41.910 41.910 41.526 0.384 RESID 11 (L): H 8.160 8.160 8.818 -0.658 RESID 12 (S): N 116.470 116.470 115.541 0.929 RESID 12 (S): HA 4.317 4.317 4.236 0.081 RESID 12 (S): C 176.960 176.960 176.712 0.248 RESID 12 (S): CA 60.760 60.760 61.707 -0.947 RESID 12 (S): CB 63.350 63.350 63.105 0.244 RESID 12 (S): H 8.179 8.179 8.015 0.164 RESID 13 (I): N 123.740 123.740 119.200 4.540 RESID 13 (I): HA 3.690 3.690 3.773 -0.083 RESID 13 (I): C 177.660 177.660 177.750 -0.090 RESID 13 (I): CA 64.930 64.930 64.422 0.508 RESID 13 (I): CB 37.650 37.650 37.315 0.335 RESID 13 (I): H 8.130 8.130 8.459 -0.329 RESID 14 (Q): N 119.220 119.220 120.984 -1.764 RESID 14 (Q): HA 4.040 4.040 3.818 0.222 RESID 14 (Q): C 179.490 179.490 178.465 1.025 RESID 14 (Q): CA 59.750 59.750 60.038 -0.287 RESID 14 (Q): CB 27.730 27.730 28.593 -0.863 RESID 14 (Q): H 8.113 8.113 8.985 -0.872 RESID 15 (R): N 119.160 119.160 118.623 0.537 RESID 15 (R): HA 4.150 4.150 4.232 -0.082 RESID 15 (R): C 179.460 179.460 178.472 0.988 RESID 15 (R): CA 59.150 59.150 59.262 -0.112 RESID 15 (R): CB 30.090 30.090 30.015 0.075 RESID 15 (R): H 8.200 8.200 8.146 0.054 RESID 16 (A): N 124.140 124.140 123.520 0.620 RESID 16 (A): HA 3.990 3.990 4.130 -0.140 RESID 16 (A): C 180.230 180.230 179.643 0.587 RESID 16 (A): CA 55.550 55.550 55.044 0.506 RESID 16 (A): CB 18.750 18.750 18.516 0.234 RESID 16 (A): H 8.071 8.071 7.676 0.395 RESID 17 (I): N 118.180 118.180 119.392 -1.212 RESID 17 (I): HA 3.712 3.712 3.466 0.246 RESID 17 (I): C 178.210 178.210 178.007 0.203 RESID 17 (I): CA 64.870 64.870 65.566 -0.696 RESID 17 (I): CB 37.640 37.640 37.912 -0.272 RESID 17 (I): H 8.534 8.534 8.369 0.165 RESID 18 (Q): N 118.960 118.960 119.432 -0.472 RESID 18 (Q): HA 4.134 4.134 3.916 0.218 RESID 18 (Q): C 180.050 180.050 178.971 1.079 RESID 18 (Q): CA 59.340 59.340 59.543 -0.203 RESID 18 (Q): CB 28.030 28.030 28.439 -0.409 RESID 18 (Q): H 8.200 8.200 8.963 -0.763 RESID 19 (S): N 116.320 116.320 116.290 0.030 RESID 19 (S): HA 4.388 4.388 4.191 0.197 RESID 19 (S): C 176.460 176.460 176.158 0.302 RESID 19 (S): CA 62.250 62.250 62.297 -0.047 RESID 19 (S): CB 63.270 63.270 63.127 0.143 RESID 19 (S): H 8.190 8.190 7.975 0.215 RESID 20 (L): N 125.540 125.540 124.286 1.254 RESID 20 (L): HA 4.075 4.075 3.973 0.102 RESID 20 (L): C 177.640 177.640 178.382 -0.742 RESID 20 (L): CA 58.750 58.750 58.451 0.299 RESID 20 (L): CB 42.390 42.390 41.870 0.520 RESID 20 (L): H 8.290 8.290 7.862 0.428 RESID 21 (V): N 118.690 118.690 117.938 0.752 RESID 21 (V): HA 3.356 3.356 3.483 -0.127 RESID 21 (V): C 178.770 178.770 177.946 0.824 RESID 21 (V): CA 66.850 66.850 66.993 -0.143 RESID 21 (V): CB 31.450 31.450 31.159 0.291 RESID 21 (V): H 8.532 8.532 8.860 -0.328 RESID 22 (H): N 116.230 116.230 119.625 -3.395 RESID 22 (H): HA 4.230 4.230 4.210 0.020 RESID 22 (H): C 178.420 178.420 176.915 1.505 RESID 22 (H): CA 59.980 59.980 60.072 -0.092 RESID 22 (H): CB 27.830 27.830 29.808 -1.978 RESID 22 (H): H 7.980 7.980 7.774 0.206 RESID 23 (A): N 121.520 121.520 121.026 0.494 RESID 23 (A): HA 4.225 4.225 4.098 0.127 RESID 23 (A): C 179.540 179.540 178.439 1.101 RESID 23 (A): CA 55.250 55.250 54.796 0.454 RESID 23 (A): CB 19.550 19.550 18.577 0.973 RESID 23 (A): H 8.640 8.640 8.488 0.152 RESID 24 (A): N 116.860 116.860 119.169 -2.309 RESID 24 (A): HA 4.100 4.100 4.022 0.078 RESID 24 (A): C 178.130 178.130 179.443 -1.313 RESID 24 (A): CA 54.090 54.090 54.434 -0.344 RESID 24 (A): CB 18.750 18.750 18.724 0.026 RESID 24 (A): H 8.260 8.260 7.722 0.538 RESID 25 (Q): N 112.450 112.450 117.187 -4.737 RESID 25 (Q): HA 4.495 4.495 4.193 0.302 RESID 25 (Q): C 174.940 174.940 175.763 -0.823 RESID 25 (Q): CA 54.650 54.650 56.845 -2.195 RESID 25 (Q): CB 30.650 30.650 30.206 0.444 RESID 25 (Q): H 7.260 7.260 8.037 -0.777 RESID 26 (C): N 124.510 124.510 119.992 4.518 RESID 26 (C): HA 3.915 3.915 4.222 -0.307 RESID 26 (C): C 176.690 176.690 173.098 3.592 RESID 26 (C): CA 60.980 60.980 58.703 2.277 RESID 26 (C): CB 29.350 29.350 28.467 0.883 RESID 26 (C): H 7.365 7.365 8.485 -1.120 RESID 27 (R): N 129.870 129.870 127.586 2.284 RESID 27 (R): HA 4.635 4.635 4.483 0.152 RESID 27 (R): C 175.660 175.660 173.967 1.693 RESID 27 (R): CA 54.550 54.550 54.867 -0.318 RESID 27 (R): CB 30.350 30.350 28.976 1.374 RESID 27 (R): H 8.880 8.880 8.393 0.487 RESID 28 (N): N 120.810 120.810 121.958 -1.148 RESID 28 (N): HA 4.870 4.870 4.778 0.092 RESID 28 (N): C 176.120 176.120 175.230 0.890 RESID 28 (N): CA 51.930 51.930 53.326 -1.396 RESID 28 (N): CB 39.060 39.060 40.086 -1.026 RESID 28 (N): H 7.980 7.980 8.130 -0.150 RESID 29 (A): N 130.470 130.470 126.757 3.713 RESID 29 (A): HA 4.133 4.133 4.194 -0.061 RESID 29 (A): C 178.380 178.380 176.951 1.429 RESID 29 (A): CA 54.290 54.290 53.809 0.481 RESID 29 (A): CB 18.370 18.370 19.203 -0.833 RESID 29 (A): H 9.134 9.134 8.531 0.603 RESID 30 (N): N 114.590 114.590 112.751 1.839 RESID 30 (N): HA 4.875 4.875 4.806 0.069 RESID 30 (N): C 174.530 174.530 174.557 -0.027 RESID 30 (N): CA 51.930 51.930 51.555 0.375 RESID 30 (N): CB 38.910 38.910 38.449 0.461 RESID 30 (N): H 8.114 8.114 7.933 0.181 RESID 31 (C): N 123.270 123.270 121.785 1.485 RESID 31 (C): HA 4.050 4.050 4.247 -0.197 RESID 31 (C): C 177.170 177.170 173.961 3.209 RESID 31 (C): CA 61.880 61.880 60.303 1.577 RESID 31 (C): CB 30.010 30.010 29.029 0.981 RESID 31 (C): H 7.210 7.210 7.477 -0.267 RESID 32 (S): N 124.300 124.300 122.001 2.299 RESID 32 (S): HA 4.609 4.609 4.555 0.054 RESID 32 (S): C 175.020 175.020 173.241 1.779 RESID 32 (S): CA 58.010 58.010 57.359 0.651 RESID 32 (S): CB 64.120 64.120 62.857 1.263 RESID 32 (S): H 8.767 8.767 8.270 0.497 RESID 33 (L): N 128.860 128.860 126.938 1.922 RESID 33 (L): HA 4.538 4.538 4.948 -0.410 RESID 33 (L): C 177.230 177.230 174.643 2.587 RESID 33 (L): CA 54.450 54.450 51.837 2.613 RESID 33 (L): CB 40.970 40.970 43.565 -2.595 RESID 33 (L): H 8.546 8.546 7.446 1.100 RESID 34 (P): HA 4.370 4.370 4.510 -0.140 RESID 34 (P): C 178.640 178.640 178.421 0.219 RESID 34 (P): CA 65.530 65.530 65.430 0.100 RESID 34 (P): CB 31.970 31.970 31.862 0.108 RESID 35 (S): N 111.940 111.940 113.631 -1.691 RESID 35 (S): HA 4.127 4.127 4.346 -0.219 RESID 35 (S): C 174.750 174.750 176.441 -1.691 RESID 35 (S): CA 60.100 60.100 60.993 -0.893 RESID 35 (S): CB 62.910 62.910 62.771 0.139 RESID 35 (S): H 8.350 8.350 8.729 -0.379 RESID 36 (C): N 125.790 125.790 123.313 2.477 RESID 36 (C): HA 4.215 4.215 4.063 0.152 RESID 36 (C): C 177.070 177.070 176.261 0.809 RESID 36 (C): CA 63.900 63.900 62.759 1.141 RESID 36 (C): CB 29.650 29.650 27.614 2.036 RESID 36 (C): H 7.490 7.490 8.213 -0.723 RESID 37 (Q): N 115.860 115.860 118.818 -2.958 RESID 37 (Q): HA 4.010 4.010 3.809 0.201 RESID 37 (Q): C 179.690 179.690 178.185 1.505 RESID 37 (Q): CA 59.980 59.980 59.128 0.852 RESID 37 (Q): CB 27.820 27.820 28.320 -0.500 RESID 37 (Q): H 8.170 8.170 8.602 -0.432 RESID 38 (K): N 117.470 117.470 119.511 -2.041 RESID 38 (K): HA 4.060 4.060 3.996 0.064 RESID 38 (K): C 179.230 179.230 179.231 -0.001 RESID 38 (K): CA 59.450 59.450 59.272 0.178 RESID 38 (K): CB 32.650 32.650 32.210 0.440 RESID 38 (K): H 7.920 7.920 8.059 -0.139 RESID 39 (M): N 118.050 118.050 118.430 -0.380 RESID 39 (M): HA 4.559 4.559 4.120 0.439 RESID 39 (M): C 179.720 179.720 178.398 1.322 RESID 39 (M): CA 57.250 57.250 58.240 -0.990 RESID 39 (M): CB 32.550 32.550 31.961 0.589 RESID 39 (M): H 8.370 8.370 7.621 0.749 RESID 40 (K): N 121.630 121.630 120.390 1.240 RESID 40 (K): HA 3.840 3.840 3.895 -0.055 RESID 40 (K): C 180.150 180.150 179.189 0.961 RESID 40 (K): CA 61.520 61.520 60.253 1.267 RESID 40 (K): CB 32.620 32.620 32.260 0.360 RESID 40 (K): H 9.490 9.490 8.413 1.077 RESID 41 (R): N 118.300 118.300 117.878 0.422 RESID 41 (R): HA 4.180 4.180 4.130 0.050 RESID 41 (R): C 180.080 180.080 178.403 1.677 RESID 41 (R): CA 59.750 59.750 58.763 0.987 RESID 41 (R): CB 30.010 30.010 30.069 -0.059 RESID 41 (R): H 7.610 7.610 8.092 -0.482 RESID 42 (V): N 121.750 121.750 119.909 1.841 RESID 42 (V): HA 3.745 3.745 3.957 -0.212 RESID 42 (V): C 178.130 178.130 177.523 0.607 RESID 42 (V): CA 66.760 66.760 65.302 1.458 RESID 42 (V): CB 31.520 31.520 32.478 -0.958 RESID 42 (V): H 7.760 7.760 7.840 -0.080 RESID 43 (V): N 120.580 120.580 121.851 -1.271 RESID 43 (V): HA 3.531 3.531 3.488 0.043 RESID 43 (V): C 179.310 179.310 178.311 0.999 RESID 43 (V): CA 67.120 67.120 67.406 -0.286 RESID 43 (V): CB 31.510 31.510 31.563 -0.053 RESID 43 (V): H 8.500 8.500 8.626 -0.126 RESID 44 (Q): N 119.280 119.280 116.078 3.202 RESID 44 (Q): HA 4.010 4.010 4.087 -0.077 RESID 44 (Q): C 179.330 179.330 178.411 0.919 RESID 44 (Q): CA 59.060 59.060 58.538 0.522 RESID 44 (Q): CB 28.030 28.030 28.194 -0.164 RESID 44 (Q): H 8.400 8.400 8.626 -0.226 RESID 45 (H): N 119.160 119.160 120.082 -0.922 RESID 45 (H): HA 4.283 4.283 4.283 0.000 RESID 45 (H): C 178.250 178.250 177.440 0.810 RESID 45 (H): CA 59.950 59.950 60.187 -0.237 RESID 45 (H): CB 27.150 27.150 30.128 -2.978 RESID 45 (H): H 8.190 8.190 7.391 0.799 RESID 46 (T): N 111.110 111.110 115.180 -4.070 RESID 46 (T): HA 3.859 3.859 3.968 -0.109 RESID 46 (T): C 176.350 176.350 176.502 -0.152 RESID 46 (T): CA 65.670 65.670 67.376 -1.706 RESID 46 (T): CB 69.190 69.190 68.674 0.516 RESID 46 (T): H 7.980 7.980 8.202 -0.222 RESID 47 (K): N 120.510 120.510 118.751 1.759 RESID 47 (K): HA 4.090 4.090 4.206 -0.116 RESID 47 (K): C 178.150 178.150 179.515 -1.365 RESID 47 (K): CA 58.750 58.750 58.581 0.169 RESID 47 (K): CB 32.360 32.360 32.354 0.006 RESID 47 (K): H 7.410 7.410 7.583 -0.173 RESID 48 (G): N 104.210 104.210 106.172 -1.962 RESID 48 (G): C 174.220 174.220 174.500 -0.280 RESID 48 (G): CA 44.753 44.753 45.353 -0.600 RESID 48 (G): H 7.180 7.180 7.914 -0.734 RESID 49 (C): N 123.560 123.560 121.310 2.250 RESID 49 (C): HA 4.010 4.010 4.495 -0.485 RESID 49 (C): C 177.230 177.230 174.404 2.826 RESID 49 (C): CA 61.230 61.230 57.143 4.087 RESID 49 (C): CB 29.850 29.850 26.292 3.558 RESID 49 (C): H 6.981 6.981 7.495 -0.514 RESID 50 (K): N 128.350 128.350 122.972 5.378 RESID 50 (K): HA 4.524 4.524 4.145 0.379 RESID 50 (K): C 178.040 178.040 177.033 1.007 RESID 50 (K): CA 56.750 56.750 57.495 -0.745 RESID 50 (K): CB 32.950 32.950 32.192 0.758 RESID 50 (K): H 8.999 8.999 8.038 0.961 RESID 51 (R): N 122.550 122.550 118.115 4.435 RESID 51 (R): HA 4.428 4.428 4.111 0.317 RESID 51 (R): C 177.410 177.410 178.280 -0.870 RESID 51 (R): CA 57.750 57.750 57.753 -0.003 RESID 51 (R): CB 31.860 31.860 29.166 2.694 RESID 51 (R): H 8.558 8.558 8.388 0.170 RESID 52 (K): N 119.040 119.040 119.099 -0.059 RESID 52 (K): HA 4.534 4.534 4.247 0.287 RESID 52 (K): C 177.610 177.610 178.629 -1.019 RESID 52 (K): CA 57.970 57.970 59.655 -1.685 RESID 52 (K): CB 32.350 32.350 31.430 0.920 RESID 52 (K): H 8.490 8.490 8.331 0.159 RESID 53 (T): N 113.034 113.034 109.049 3.985 RESID 53 (T): HA 4.160 4.160 4.142 0.018 RESID 53 (T): C 175.610 175.610 175.169 0.441 RESID 53 (T): CA 64.050 64.050 63.016 1.034 RESID 53 (T): CB 69.120 69.120 68.910 0.210 RESID 53 (T): H 7.760 7.760 8.041 -0.281 RESID 54 (N): N 119.860 119.860 119.850 0.010 RESID 54 (N): HA 4.920 4.920 4.553 0.367 RESID 54 (N): C 176.330 176.330 176.339 -0.009 RESID 54 (N): CA 53.720 53.720 54.957 -1.237 RESID 54 (N): CB 38.350 38.350 39.349 -0.999 RESID 54 (N): H 8.290 8.290 7.847 0.443 RESID 55 (G): N 107.570 107.570 105.310 2.260 RESID 55 (G): C 175.660 175.660 174.364 1.296 RESID 55 (G): CA 45.938 45.938 44.600 1.338 RESID 55 (G): H 8.006 8.006 7.803 0.203 RESID 56 (G): N 107.290 107.290 108.472 -1.182 RESID 56 (G): C 173.710 173.710 174.663 -0.953 RESID 56 (G): CA 45.570 45.570 45.091 0.479 RESID 56 (G): H 7.840 7.840 7.607 0.233 RESID 57 (C): N 122.730 122.730 121.010 1.720 RESID 57 (C): HA 4.505 4.505 4.855 -0.350 RESID 57 (C): C 175.090 175.090 173.346 1.744 RESID 57 (C): CA 55.950 55.950 55.400 0.550 RESID 57 (C): CB 30.760 30.760 28.505 2.255 RESID 57 (C): H 8.048 8.048 7.946 0.102 RESID 58 (P): HA 4.338 4.338 4.681 -0.343 RESID 58 (P): CA 65.050 65.050 62.934 2.116 RESID 58 (P): CB 32.620 32.620 30.395 2.225 RESID 59 (I): N 121.256 121.256 123.710 -2.454 RESID 59 (I): HA 3.818 3.818 4.204 -0.386 RESID 59 (I): C 178.820 178.820 176.827 1.993 RESID 59 (I): CA 64.590 64.590 63.287 1.303 RESID 59 (I): CB 38.890 38.890 39.825 -0.935 RESID 59 (I): H 7.900 7.900 8.931 -1.031 RESID 60 (C): N 123.970 123.970 119.883 4.087 RESID 60 (C): HA 4.117 4.117 4.056 0.061 RESID 60 (C): C 178.110 178.110 176.689 1.421 RESID 60 (C): CA 66.090 66.090 63.225 2.865 RESID 60 (C): CB 29.150 29.150 26.192 2.958 RESID 60 (C): H 8.914 8.914 8.358 0.556 RESID 61 (K): N 117.210 117.210 119.321 -2.111 RESID 61 (K): HA 3.910 3.910 4.065 -0.155 RESID 61 (K): C 179.460 179.460 178.328 1.132 RESID 61 (K): CA 59.970 59.970 59.575 0.395 RESID 61 (K): CB 32.650 32.650 32.484 0.166 RESID 61 (K): H 8.090 8.090 8.129 -0.039 RESID 62 (Q): N 117.780 117.780 118.966 -1.186 RESID 62 (Q): HA 4.203 4.203 4.118 0.085 RESID 62 (Q): C 178.564 178.564 178.679 -0.115 RESID 62 (Q): CA 58.450 58.450 58.056 0.394 RESID 62 (Q): CB 29.140 29.140 28.867 0.273 RESID 62 (Q): H 7.360 7.360 7.560 -0.200 RESID 63 (L): N 119.930 119.930 123.759 -3.829 RESID 63 (L): HA 4.218 4.218 4.065 0.153 RESID 63 (L): C 179.440 179.440 177.705 1.735 RESID 63 (L): CA 58.550 58.550 57.706 0.844 RESID 63 (L): CB 41.910 41.910 41.744 0.166 RESID 63 (L): H 8.075 8.075 8.695 -0.620 RESID 64 (I): N 120.280 120.280 119.878 0.402 RESID 64 (I): HA 3.600 3.600 3.672 -0.072 RESID 64 (I): C 177.950 177.950 177.975 -0.025 RESID 64 (I): CA 65.250 65.250 65.561 -0.311 RESID 64 (I): CB 37.320 37.320 37.396 -0.076 RESID 64 (I): H 8.466 8.466 8.771 -0.305 RESID 65 (A): N 122.590 122.590 122.075 0.515 RESID 65 (A): HA 4.185 4.185 2.982 1.203 RESID 65 (A): C 181.010 181.010 178.539 2.471 RESID 65 (A): CA 55.220 55.220 54.816 0.404 RESID 65 (A): CB 18.450 18.450 17.755 0.696 RESID 65 (A): H 7.496 7.496 8.106 -0.610 RESID 66 (L): N 115.599 115.599 120.489 -4.890 RESID 66 (L): HA 4.100 4.100 3.879 0.221 RESID 66 (L): C 179.380 179.380 178.944 0.436 RESID 66 (L): CA 57.930 57.930 57.733 0.196 RESID 66 (L): CB 41.410 41.410 41.474 -0.064 RESID 66 (L): H 8.139 8.139 7.772 0.367 RESID 67 (A): N 122.670 122.670 120.398 2.272 RESID 67 (A): HA 3.958 3.958 4.000 -0.042 RESID 67 (A): C 180.060 180.060 179.623 0.437 RESID 67 (A): CA 55.750 55.750 54.973 0.777 RESID 67 (A): CB 19.220 19.220 18.386 0.834 RESID 67 (A): H 8.770 8.770 8.816 -0.046 RESID 68 (A): N 120.580 120.580 121.780 -1.200 RESID 68 (A): HA 4.142 4.142 4.043 0.099 RESID 68 (A): C 179.540 179.540 179.418 0.122 RESID 68 (A): CA 55.450 55.450 54.909 0.541 RESID 68 (A): CB 18.220 18.220 18.872 -0.652 RESID 68 (A): H 8.604 8.604 8.527 0.077 RESID 69 (Y): HA 4.345 4.345 4.277 0.068 RESID 69 (Y): CA 57.750 57.750 58.553 -0.803 RESID 69 (Y): CB 38.580 38.580 37.030 1.550 RESID 71 (A): HA 4.000 4.000 3.854 0.146 RESID 71 (A): C 179.540 179.540 180.278 -0.738 RESID 71 (A): CA 54.850 54.850 54.970 -0.120 RESID 71 (A): CB 19.650 19.650 18.411 1.239 RESID 72 (K): N 114.680 114.680 117.371 -2.691 RESID 72 (K): HA 3.904 3.904 3.990 -0.086 RESID 72 (K): C 177.120 177.120 177.852 -0.732 RESID 72 (K): CA 58.230 58.230 59.339 -1.109 RESID 72 (K): CB 32.340 32.340 32.706 -0.366 RESID 72 (K): H 7.080 7.080 8.457 -1.377 RESID 73 (H): N 113.498 113.498 112.572 0.926 RESID 73 (H): HA 4.826 4.826 4.736 0.090 RESID 73 (H): C 173.660 173.660 174.842 -1.182 RESID 73 (H): CA 54.380 54.380 53.060 1.320 RESID 73 (H): CB 30.350 30.350 28.492 1.858 RESID 73 (H): H 7.250 7.250 7.553 -0.303 RESID 74 (C): N 123.830 123.830 120.346 3.484 RESID 74 (C): HA 4.150 4.150 4.596 -0.446 RESID 74 (C): C 176.480 176.480 173.706 2.774 RESID 74 (C): CA 60.250 60.250 58.619 1.631 RESID 74 (C): CB 29.930 29.930 29.634 0.296 RESID 74 (C): H 7.140 7.140 7.776 -0.636 RESID 75 (Q): N 128.740 128.740 126.206 2.534 RESID 75 (Q): HA 4.685 4.685 4.511 0.174 RESID 75 (Q): C 176.090 176.090 174.231 1.859 RESID 75 (Q): CA 54.900 54.900 54.840 0.060 RESID 75 (Q): CB 29.840 29.840 28.094 1.746 RESID 75 (Q): H 9.088 9.088 8.669 0.419 RESID 76 (E): N 123.190 123.190 122.150 1.040 RESID 76 (E): HA 4.480 4.480 4.465 0.015 RESID 76 (E): C 177.030 177.030 174.626 2.404 RESID 76 (E): CA 56.210 56.210 56.340 -0.130 RESID 76 (E): CB 30.660 30.660 31.651 -0.992 RESID 76 (E): H 8.390 8.390 8.154 0.236 RESID 77 (N): N 124.760 124.760 122.421 2.339 RESID 77 (N): HA 4.549 4.549 4.797 -0.248 RESID 77 (N): C 176.070 176.070 174.673 1.397 RESID 77 (N): CA 55.100 55.100 53.138 1.962 RESID 77 (N): CB 38.650 38.650 39.300 -0.650 RESID 77 (N): H 8.848 8.848 8.593 0.255 RESID 78 (K): N 120.810 120.810 121.466 -0.656 RESID 78 (K): HA 4.460 4.460 4.289 0.171 RESID 78 (K): C 175.230 175.230 175.446 -0.216 RESID 78 (K): CA 54.920 54.920 57.096 -2.176 RESID 78 (K): CB 31.020 31.020 33.003 -1.983 RESID 78 (K): H 8.636 8.636 7.849 0.787 RESID 80 (P): HA 4.710 4.710 4.526 0.184 RESID 80 (P): CA 62.850 62.850 63.068 -0.218 RESID 80 (P): CB 32.150 32.150 32.963 -0.813 RESID 81 (V): HA 3.578 3.578 4.312 -0.735 RESID 81 (V): CA 62.350 62.350 58.827 3.523 RESID 81 (V): CB 31.616 31.616 32.292 -0.676 RESID 82 (P): HA 4.850 4.850 3.847 1.003 RESID 82 (P): CA 63.350 63.350 62.522 0.828 RESID 82 (P): CB 32.050 32.050 32.096 -0.046 RESID 83 (F): HA 4.160 4.160 4.418 -0.258 RESID 83 (F): CA 58.950 58.950 59.061 -0.111 RESID 83 (F): CB 38.250 38.250 36.580 1.670 RESID 84 (C): HA 4.597 4.597 4.914 -0.317 RESID 84 (C): CA 56.750 56.750 56.006 0.744 RESID 84 (C): CB 30.150 30.150 30.179 -0.029 RESID 85 (L): N 119.930 119.930 122.196 -2.266 RESID 85 (L): HA 3.958 3.958 4.161 -0.203 RESID 85 (L): CA 59.350 59.350 57.097 2.252 RESID 85 (L): CB 38.180 38.180 39.629 -1.448 RESID 85 (L): H 8.220 8.220 8.493 -0.273 RESID 86 (N): N 115.750 115.750 115.479 0.271 RESID 86 (N): HA 4.580 4.580 4.697 -0.117 RESID 86 (N): CA 51.860 51.860 53.698 -1.838 RESID 86 (N): CB 38.610 38.610 38.557 0.053 RESID 86 (N): H 7.789 7.789 8.319 -0.530 RESID 87 (I): N 123.260 123.260 119.838 3.422 RESID 87 (I): HA 4.220 4.220 3.999 0.221 RESID 87 (I): CA 61.850 61.850 62.299 -0.449 RESID 87 (I): CB 41.330 41.330 38.471 2.859 RESID 87 (I): H 7.160 7.160 8.303 -1.143 RESID 88 (K): HA 4.450 4.450 4.242 0.208 RESID 88 (K): CA 54.530 54.530 56.198 -1.668 RESID 88 (K): CB 31.450 31.450 32.740 -1.290 RESID 89 (Q): HA 4.450 4.450 4.553 -0.103 RESID 89 (Q): CA 56.210 56.210 54.951 1.259 RESID 89 (Q): CB 29.250 29.250 29.405 -0.155 N HA C CA CB H RESID 3 (Q): 6.178 -0.006 -0.867 -0.377 0.488 0.330 RESID 4 (S): 2.067 0.303 0.035 -3.941 1.387 -0.391 RESID 5 (P): ----- -0.031 1.814 0.530 -0.048 ----- RESID 6 (G): 2.365 ----- 0.292 1.112 ----- 0.844 RESID 7 (D): -2.338 0.332 0.784 -2.422 0.046 -0.673 RESID 8 (S): 2.386 0.142 -0.335 -1.175 0.028 0.299 RESID 9 (R): 1.677 0.173 -0.615 -0.702 0.574 0.711 RESID 10 (R): 0.120 0.052 -0.695 -1.320 0.097 0.096 RESID 11 (L): 1.380 0.098 0.781 -0.787 0.384 -0.658 RESID 12 (S): 0.929 0.081 0.248 -0.947 0.244 0.164 RESID 13 (I): 4.540 -0.083 -0.090 0.508 0.335 -0.329 RESID 14 (Q): -1.764 0.222 1.025 -0.287 -0.863 -0.872 RESID 15 (R): 0.537 -0.082 0.988 -0.112 0.075 0.054 RESID 16 (A): 0.620 -0.140 0.587 0.506 0.234 0.395 RESID 17 (I): -1.212 0.246 0.203 -0.696 -0.272 0.165 RESID 18 (Q): -0.472 0.218 1.079 -0.203 -0.409 -0.763 RESID 19 (S): 0.030 0.197 0.302 -0.047 0.143 0.215 RESID 20 (L): 1.254 0.102 -0.742 0.299 0.520 0.428 RESID 21 (V): 0.752 -0.127 0.824 -0.143 0.291 -0.328 RESID 22 (H): -3.395 0.020 1.505 -0.092 -1.978 0.206 RESID 23 (A): 0.494 0.127 1.101 0.454 0.973 0.152 RESID 24 (A): -2.309 0.078 -1.313 -0.344 0.026 0.538 RESID 25 (Q): -4.737 0.302 -0.823 -2.195 0.444 -0.777 RESID 26 (C): 4.518 -0.307 3.592 2.277 0.883 -1.120 RESID 27 (R): 2.284 0.152 1.693 -0.318 1.374 0.487 RESID 28 (N): -1.148 0.092 0.890 -1.396 -1.026 -0.150 RESID 29 (A): 3.713 -0.061 1.429 0.481 -0.833 0.603 RESID 30 (N): 1.839 0.069 -0.027 0.375 0.461 0.181 RESID 31 (C): 1.485 -0.197 3.209 1.577 0.981 -0.267 RESID 32 (S): 2.299 0.054 1.779 0.651 1.263 0.497 RESID 33 (L): 1.922 -0.410 2.587 2.613 -2.595 1.100 RESID 34 (P): ----- -0.140 0.219 0.100 0.108 ----- RESID 35 (S): -1.691 -0.219 -1.691 -0.893 0.139 -0.379 RESID 36 (C): 2.477 0.152 0.809 1.141 2.036 -0.723 RESID 37 (Q): -2.958 0.201 1.505 0.852 -0.500 -0.432 RESID 38 (K): -2.041 0.064 -0.001 0.178 0.440 -0.139 RESID 39 (M): -0.380 0.439 1.322 -0.990 0.589 0.749 RESID 40 (K): 1.240 -0.055 0.961 1.267 0.360 1.077 RESID 41 (R): 0.422 0.050 1.677 0.987 -0.059 -0.482 RESID 42 (V): 1.841 -0.212 0.607 1.458 -0.958 -0.080 RESID 43 (V): -1.271 0.043 0.999 -0.286 -0.053 -0.126 RESID 44 (Q): 3.202 -0.077 0.919 0.522 -0.164 -0.226 RESID 45 (H): -0.922 0.000 0.810 -0.237 -2.978 0.799 RESID 46 (T): -4.070 -0.109 -0.152 -1.706 0.516 -0.222 RESID 47 (K): 1.759 -0.116 -1.365 0.169 0.006 -0.173 RESID 48 (G): -1.962 ----- -0.280 -0.600 ----- -0.734 RESID 49 (C): 2.250 -0.485 2.826 4.087 3.558 -0.514 RESID 50 (K): 5.378 0.379 1.007 -0.745 0.758 0.961 RESID 51 (R): 4.435 0.317 -0.870 -0.003 2.694 0.170 RESID 52 (K): -0.059 0.287 -1.019 -1.685 0.920 0.159 RESID 53 (T): 3.985 0.018 0.441 1.034 0.210 -0.281 RESID 54 (N): 0.010 0.367 -0.009 -1.237 -0.999 0.443 RESID 55 (G): 2.260 ----- 1.296 1.338 ----- 0.203 RESID 56 (G): -1.182 ----- -0.953 0.479 ----- 0.233 RESID 57 (C): 1.720 -0.350 1.744 0.550 2.255 0.102 RESID 58 (P): ----- -0.343 ----- 2.116 2.225 ----- RESID 59 (I): -2.454 -0.386 1.993 1.303 -0.935 -1.031 RESID 60 (C): 4.087 0.061 1.421 2.865 2.958 0.556 RESID 61 (K): -2.111 -0.155 1.132 0.395 0.166 -0.039 RESID 62 (Q): -1.186 0.085 -0.115 0.394 0.273 -0.200 RESID 63 (L): -3.829 0.153 1.735 0.844 0.166 -0.620 RESID 64 (I): 0.402 -0.072 -0.025 -0.311 -0.076 -0.305 RESID 65 (A): 0.515 1.203 2.471 0.404 0.696 -0.610 RESID 66 (L): -4.890 0.221 0.436 0.196 -0.064 0.367 RESID 67 (A): 2.272 -0.042 0.437 0.777 0.834 -0.046 RESID 68 (A): -1.200 0.099 0.122 0.541 -0.652 0.077 RESID 69 (Y): ----- 0.068 ----- -0.803 1.550 ----- RESID 71 (A): ----- 0.146 -0.738 -0.120 1.239 ----- RESID 72 (K): -2.691 -0.086 -0.732 -1.109 -0.366 -1.377 RESID 73 (H): 0.926 0.090 -1.182 1.320 1.858 -0.303 RESID 74 (C): 3.484 -0.446 2.774 1.631 0.296 -0.636 RESID 75 (Q): 2.534 0.174 1.859 0.060 1.746 0.419 RESID 76 (E): 1.040 0.015 2.404 -0.130 -0.992 0.236 RESID 77 (N): 2.339 -0.248 1.397 1.962 -0.650 0.255 RESID 78 (K): -0.656 0.171 -0.216 -2.176 -1.983 0.787 RESID 80 (P): ----- 0.184 ----- -0.218 -0.813 ----- RESID 81 (V): ----- -0.735 ----- 3.523 -0.676 ----- RESID 82 (P): ----- 1.003 ----- 0.828 -0.046 ----- RESID 83 (F): ----- -0.258 ----- -0.111 1.670 ----- RESID 84 (C): ----- -0.317 ----- 0.744 -0.029 ----- RESID 85 (L): -2.266 -0.203 ----- 2.252 -1.448 -0.273 RESID 86 (N): 0.271 -0.117 ----- -1.838 0.053 -0.530 RESID 87 (I): 3.422 0.221 ----- -0.449 2.859 -1.143 RESID 88 (K): ----- 0.208 ----- -1.668 -1.290 ----- RESID 89 (Q): ----- -0.103 ----- 1.259 -0.155 ----- DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 73 Average Difference: -0.554 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 90 Average Difference: -0.044 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.314 ppm Count: 74 Average Difference: -0.626 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 86 Average Difference: -0.151 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 82 Average Difference: -0.261 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 73 Average Difference: 0.040 +/- 0.552 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.184 0.231 RESID 2 (T): C 174.580 174.580 174.014 0.566 RESID 2 (T): CA 62.450 62.450 63.243 -0.793 RESID 2 (T): CB 70.050 70.050 68.169 1.881 RESID 3 (Q): N 123.423 123.423 117.995 5.428 RESID 3 (Q): HA 4.480 4.480 4.565 -0.085 RESID 3 (Q): C 176.040 176.040 174.899 1.141 RESID 3 (Q): CA 55.950 55.950 55.680 0.270 RESID 3 (Q): CB 30.550 30.550 30.027 0.523 RESID 3 (Q): H 8.536 8.536 7.616 0.920 RESID 4 (S): N 119.390 119.390 117.166 2.224 RESID 4 (S): HA 4.834 4.834 4.750 0.084 RESID 4 (S): C 173.640 173.640 174.028 -0.388 RESID 4 (S): CA 56.250 56.250 60.035 -3.785 RESID 4 (S): CB 63.400 63.400 61.752 1.648 RESID 4 (S): H 8.150 8.150 8.550 -0.400 RESID 5 (P): HA 4.480 4.480 4.437 0.043 RESID 5 (P): C 178.180 178.180 176.139 2.041 RESID 5 (P): CA 64.040 64.040 63.565 0.475 RESID 5 (P): CB 32.120 32.120 32.002 0.118 RESID 6 (G): N 108.600 108.600 105.018 3.582 RESID 6 (G): C 174.930 174.930 174.244 0.686 RESID 6 (G): CA 45.750 45.750 44.739 1.011 RESID 6 (G): H 8.470 8.470 7.537 0.932 RESID 7 (D): N 121.260 121.260 122.373 -1.113 RESID 7 (D): HA 4.660 4.660 4.372 0.288 RESID 7 (D): C 177.580 177.580 177.303 0.277 RESID 7 (D): CA 55.200 55.200 57.834 -2.634 RESID 7 (D): CB 41.400 41.400 41.065 0.335 RESID 7 (D): H 8.130 8.130 7.860 0.270 RESID 8 (S): N 116.818 116.818 114.391 2.427 RESID 8 (S): HA 4.340 4.340 4.256 0.084 RESID 8 (S): C 176.310 176.310 176.667 -0.357 RESID 8 (S): CA 60.050 60.050 61.333 -1.283 RESID 8 (S): CB 63.190 63.190 63.185 0.005 RESID 8 (S): H 8.372 8.372 8.521 -0.149 RESID 9 (R): N 123.150 123.150 121.574 1.576 RESID 9 (R): HA 4.260 4.260 4.120 0.140 RESID 9 (R): C 177.710 177.710 178.908 -1.198 RESID 9 (R): CA 58.050 58.050 58.382 -0.332 RESID 9 (R): CB 30.350 30.350 29.813 0.537 RESID 9 (R): H 8.308 8.308 7.567 0.741 RESID 10 (R): N 119.940 119.940 119.665 0.275 RESID 10 (R): HA 4.110 4.110 4.232 -0.122 RESID 10 (R): C 178.180 178.180 179.000 -0.820 RESID 10 (R): CA 58.420 58.420 58.462 -0.042 RESID 10 (R): CB 30.260 30.260 29.792 0.468 RESID 10 (R): H 8.075 8.075 8.414 -0.339 RESID 11 (L): N 121.060 121.060 120.134 0.926 RESID 11 (L): HA 4.225 4.225 4.193 0.032 RESID 11 (L): C 179.950 179.950 178.830 1.120 RESID 11 (L): CA 57.450 57.450 57.735 -0.285 RESID 11 (L): CB 41.910 41.910 41.434 0.476 RESID 11 (L): H 8.160 8.160 8.736 -0.576 RESID 12 (S): N 116.470 116.470 115.915 0.555 RESID 12 (S): HA 4.317 4.317 4.225 0.092 RESID 12 (S): C 176.960 176.960 176.577 0.383 RESID 12 (S): CA 60.760 60.760 61.594 -0.834 RESID 12 (S): CB 63.350 63.350 62.874 0.476 RESID 12 (S): H 8.179 8.179 7.780 0.399 RESID 13 (I): N 123.740 123.740 122.428 1.312 RESID 13 (I): HA 3.690 3.690 3.620 0.070 RESID 13 (I): C 177.660 177.660 177.375 0.285 RESID 13 (I): CA 64.930 64.930 65.099 -0.169 RESID 13 (I): CB 37.650 37.650 37.511 0.139 RESID 13 (I): H 8.130 8.130 7.991 0.139 RESID 14 (Q): N 119.220 119.220 120.656 -1.436 RESID 14 (Q): HA 4.040 4.040 3.752 0.288 RESID 14 (Q): C 179.490 179.490 178.310 1.180 RESID 14 (Q): CA 59.750 59.750 60.013 -0.263 RESID 14 (Q): CB 27.730 27.730 28.525 -0.795 RESID 14 (Q): H 8.113 8.113 8.834 -0.721 RESID 15 (R): N 119.160 119.160 118.010 1.150 RESID 15 (R): HA 4.150 4.150 4.340 -0.190 RESID 15 (R): C 179.460 179.460 178.648 0.812 RESID 15 (R): CA 59.150 59.150 59.048 0.102 RESID 15 (R): CB 30.090 30.090 30.053 0.037 RESID 15 (R): H 8.200 8.200 7.894 0.306 RESID 16 (A): N 124.140 124.140 124.207 -0.067 RESID 16 (A): HA 3.990 3.990 4.168 -0.178 RESID 16 (A): C 180.230 180.230 179.612 0.618 RESID 16 (A): CA 55.550 55.550 54.909 0.641 RESID 16 (A): CB 18.750 18.750 18.617 0.133 RESID 16 (A): H 8.071 8.071 7.541 0.530 RESID 17 (I): N 118.180 118.180 119.545 -1.365 RESID 17 (I): HA 3.712 3.712 3.489 0.223 RESID 17 (I): C 178.210 178.210 177.947 0.263 RESID 17 (I): CA 64.870 64.870 65.799 -0.929 RESID 17 (I): CB 37.640 37.640 37.753 -0.113 RESID 17 (I): H 8.534 8.534 8.818 -0.284 RESID 18 (Q): N 118.960 118.960 119.661 -0.701 RESID 18 (Q): HA 4.134 4.134 3.895 0.239 RESID 18 (Q): C 180.050 180.050 178.913 1.137 RESID 18 (Q): CA 59.340 59.340 59.615 -0.275 RESID 18 (Q): CB 28.030 28.030 28.459 -0.429 RESID 18 (Q): H 8.200 8.200 8.794 -0.594 RESID 19 (S): N 116.320 116.320 116.213 0.107 RESID 19 (S): HA 4.388 4.388 4.215 0.173 RESID 19 (S): C 176.460 176.460 176.283 0.177 RESID 19 (S): CA 62.250 62.250 62.354 -0.104 RESID 19 (S): CB 63.270 63.270 63.080 0.191 RESID 19 (S): H 8.190 8.190 8.242 -0.052 RESID 20 (L): N 125.540 125.540 124.468 1.072 RESID 20 (L): HA 4.075 4.075 4.006 0.069 RESID 20 (L): C 177.640 177.640 178.449 -0.809 RESID 20 (L): CA 58.750 58.750 58.490 0.260 RESID 20 (L): CB 42.390 42.390 41.900 0.490 RESID 20 (L): H 8.290 8.290 8.203 0.087 RESID 21 (V): N 118.690 118.690 118.112 0.578 RESID 21 (V): HA 3.356 3.356 3.587 -0.231 RESID 21 (V): C 178.770 178.770 177.757 1.013 RESID 21 (V): CA 66.850 66.850 67.239 -0.389 RESID 21 (V): CB 31.450 31.450 31.419 0.031 RESID 21 (V): H 8.532 8.532 8.965 -0.433 RESID 22 (H): N 116.230 116.230 119.713 -3.483 RESID 22 (H): HA 4.230 4.230 4.229 0.001 RESID 22 (H): C 178.420 178.420 176.979 1.441 RESID 22 (H): CA 59.980 59.980 60.207 -0.227 RESID 22 (H): CB 27.830 27.830 29.893 -2.063 RESID 22 (H): H 7.980 7.980 8.017 -0.037 RESID 23 (A): N 121.520 121.520 121.140 0.380 RESID 23 (A): HA 4.225 4.225 4.180 0.045 RESID 23 (A): C 179.540 179.540 178.604 0.936 RESID 23 (A): CA 55.250 55.250 54.849 0.401 RESID 23 (A): CB 19.550 19.550 18.565 0.985 RESID 23 (A): H 8.640 8.640 8.642 -0.002 RESID 24 (A): N 116.860 116.860 119.479 -2.619 RESID 24 (A): HA 4.100 4.100 4.039 0.061 RESID 24 (A): C 178.130 178.130 179.560 -1.430 RESID 24 (A): CA 54.090 54.090 54.409 -0.319 RESID 24 (A): CB 18.750 18.750 18.660 0.090 RESID 24 (A): H 8.260 8.260 7.813 0.447 RESID 25 (Q): N 112.450 112.450 117.396 -4.946 RESID 25 (Q): HA 4.495 4.495 4.161 0.334 RESID 25 (Q): C 174.940 174.940 176.163 -1.223 RESID 25 (Q): CA 54.650 54.650 56.675 -2.025 RESID 25 (Q): CB 30.650 30.650 29.950 0.700 RESID 25 (Q): H 7.260 7.260 8.161 -0.901 RESID 26 (C): N 124.510 124.510 120.728 3.782 RESID 26 (C): HA 3.915 3.915 4.235 -0.320 RESID 26 (C): C 176.690 176.690 173.405 3.285 RESID 26 (C): CA 60.980 60.980 58.847 2.133 RESID 26 (C): CB 29.350 29.350 28.558 0.792 RESID 26 (C): H 7.365 7.365 8.495 -1.130 RESID 27 (R): N 129.870 129.870 127.347 2.523 RESID 27 (R): HA 4.635 4.635 4.566 0.069 RESID 27 (R): C 175.660 175.660 174.262 1.398 RESID 27 (R): CA 54.550 54.550 54.631 -0.081 RESID 27 (R): CB 30.350 30.350 29.305 1.044 RESID 27 (R): H 8.880 8.880 8.579 0.301 RESID 28 (N): N 120.810 120.810 121.935 -1.125 RESID 28 (N): HA 4.870 4.870 4.786 0.084 RESID 28 (N): C 176.120 176.120 175.118 1.002 RESID 28 (N): CA 51.930 51.930 53.110 -1.180 RESID 28 (N): CB 39.060 39.060 40.305 -1.245 RESID 28 (N): H 7.980 7.980 8.207 -0.227 RESID 29 (A): N 130.470 130.470 125.737 4.733 RESID 29 (A): HA 4.133 4.133 4.214 -0.081 RESID 29 (A): C 178.380 178.380 177.011 1.369 RESID 29 (A): CA 54.290 54.290 53.623 0.667 RESID 29 (A): CB 18.370 18.370 19.359 -0.989 RESID 29 (A): H 9.134 9.134 8.446 0.688 RESID 30 (N): N 114.590 114.590 114.796 -0.206 RESID 30 (N): HA 4.875 4.875 4.902 -0.027 RESID 30 (N): C 174.530 174.530 174.701 -0.171 RESID 30 (N): CA 51.930 51.930 52.397 -0.467 RESID 30 (N): CB 38.910 38.910 39.378 -0.468 RESID 30 (N): H 8.114 8.114 7.988 0.126 RESID 31 (C): N 123.270 123.270 122.968 0.302 RESID 31 (C): HA 4.050 4.050 4.323 -0.273 RESID 31 (C): C 177.170 177.170 174.546 2.624 RESID 31 (C): CA 61.880 61.880 58.982 2.898 RESID 31 (C): CB 30.010 30.010 28.781 1.229 RESID 31 (C): H 7.210 7.210 7.491 -0.281 RESID 32 (S): N 124.300 124.300 122.259 2.041 RESID 32 (S): HA 4.609 4.609 4.582 0.027 RESID 32 (S): C 175.020 175.020 173.411 1.609 RESID 32 (S): CA 58.010 58.010 56.929 1.081 RESID 32 (S): CB 64.120 64.120 62.840 1.280 RESID 32 (S): H 8.767 8.767 8.309 0.458 RESID 33 (L): N 128.860 128.860 126.666 2.194 RESID 33 (L): HA 4.538 4.538 4.940 -0.402 RESID 33 (L): C 177.230 177.230 174.773 2.457 RESID 33 (L): CA 54.450 54.450 51.435 3.015 RESID 33 (L): CB 40.970 40.970 42.795 -1.825 RESID 33 (L): H 8.546 8.546 7.517 1.029 RESID 34 (P): HA 4.370 4.370 4.526 -0.156 RESID 34 (P): C 178.640 178.640 178.613 0.027 RESID 34 (P): CA 65.530 65.530 65.553 -0.023 RESID 34 (P): CB 31.970 31.970 31.910 0.060 RESID 35 (S): N 111.940 111.940 113.906 -1.966 RESID 35 (S): HA 4.127 4.127 4.356 -0.229 RESID 35 (S): C 174.750 174.750 176.230 -1.480 RESID 35 (S): CA 60.100 60.100 61.123 -1.022 RESID 35 (S): CB 62.910 62.910 62.826 0.084 RESID 35 (S): H 8.350 8.350 8.607 -0.257 RESID 36 (C): N 125.790 125.790 123.016 2.774 RESID 36 (C): HA 4.215 4.215 4.126 0.089 RESID 36 (C): C 177.070 177.070 176.019 1.051 RESID 36 (C): CA 63.900 63.900 62.134 1.766 RESID 36 (C): CB 29.650 29.650 27.275 2.375 RESID 36 (C): H 7.490 7.490 8.128 -0.638 RESID 37 (Q): N 115.860 115.860 118.970 -3.110 RESID 37 (Q): HA 4.010 4.010 3.811 0.199 RESID 37 (Q): C 179.690 179.690 178.357 1.333 RESID 37 (Q): CA 59.980 59.980 59.234 0.746 RESID 37 (Q): CB 27.820 27.820 28.223 -0.403 RESID 37 (Q): H 8.170 8.170 8.630 -0.460 RESID 38 (K): N 117.470 117.470 119.668 -2.198 RESID 38 (K): HA 4.060 4.060 4.008 0.052 RESID 38 (K): C 179.230 179.230 179.321 -0.091 RESID 38 (K): CA 59.450 59.450 59.270 0.180 RESID 38 (K): CB 32.650 32.650 32.191 0.459 RESID 38 (K): H 7.920 7.920 8.012 -0.092 RESID 39 (M): N 118.050 118.050 118.070 -0.020 RESID 39 (M): HA 4.559 4.559 4.161 0.398 RESID 39 (M): C 179.720 179.720 178.463 1.257 RESID 39 (M): CA 57.250 57.250 58.197 -0.947 RESID 39 (M): CB 32.550 32.550 32.138 0.412 RESID 39 (M): H 8.370 8.370 7.634 0.736 RESID 40 (K): N 121.630 121.630 120.671 0.959 RESID 40 (K): HA 3.840 3.840 3.953 -0.113 RESID 40 (K): C 180.150 180.150 179.173 0.977 RESID 40 (K): CA 61.520 61.520 60.187 1.333 RESID 40 (K): CB 32.620 32.620 32.303 0.316 RESID 40 (K): H 9.490 9.490 8.617 0.873 RESID 41 (R): N 118.300 118.300 118.245 0.055 RESID 41 (R): HA 4.180 4.180 4.146 0.034 RESID 41 (R): C 180.080 180.080 178.256 1.824 RESID 41 (R): CA 59.750 59.750 58.777 0.973 RESID 41 (R): CB 30.010 30.010 30.162 -0.152 RESID 41 (R): H 7.610 7.610 8.215 -0.605 RESID 42 (V): N 121.750 121.750 120.159 1.591 RESID 42 (V): HA 3.745 3.745 3.921 -0.176 RESID 42 (V): C 178.130 178.130 177.409 0.721 RESID 42 (V): CA 66.760 66.760 65.851 0.909 RESID 42 (V): CB 31.520 31.520 32.470 -0.950 RESID 42 (V): H 7.760 7.760 7.664 0.096 RESID 43 (V): N 120.580 120.580 121.739 -1.159 RESID 43 (V): HA 3.531 3.531 3.539 -0.008 RESID 43 (V): C 179.310 179.310 178.057 1.253 RESID 43 (V): CA 67.120 67.120 67.523 -0.403 RESID 43 (V): CB 31.510 31.510 31.412 0.098 RESID 43 (V): H 8.500 8.500 8.398 0.102 RESID 44 (Q): N 119.280 119.280 116.890 2.390 RESID 44 (Q): HA 4.010 4.010 4.041 -0.031 RESID 44 (Q): C 179.330 179.330 178.453 0.877 RESID 44 (Q): CA 59.060 59.060 58.835 0.225 RESID 44 (Q): CB 28.030 28.030 28.114 -0.084 RESID 44 (Q): H 8.400 8.400 8.643 -0.243 RESID 45 (H): N 119.160 119.160 120.602 -1.442 RESID 45 (H): HA 4.283 4.283 4.325 -0.042 RESID 45 (H): C 178.250 178.250 177.165 1.085 RESID 45 (H): CA 59.950 59.950 59.833 0.117 RESID 45 (H): CB 27.150 27.150 29.809 -2.659 RESID 45 (H): H 8.190 8.190 7.983 0.207 RESID 46 (T): N 111.110 111.110 114.792 -3.682 RESID 46 (T): HA 3.859 3.859 4.058 -0.199 RESID 46 (T): C 176.350 176.350 177.556 -1.206 RESID 46 (T): CA 65.670 65.670 66.265 -0.595 RESID 46 (T): CB 69.190 69.190 68.875 0.315 RESID 46 (T): H 7.980 7.980 8.411 -0.431 RESID 47 (K): N 120.510 120.510 119.706 0.804 RESID 47 (K): HA 4.090 4.090 4.111 -0.021 RESID 47 (K): C 178.150 178.150 179.097 -0.947 RESID 47 (K): CA 58.750 58.750 58.655 0.095 RESID 47 (K): CB 32.360 32.360 32.441 -0.081 RESID 47 (K): H 7.410 7.410 7.817 -0.407 RESID 48 (G): N 104.210 104.210 105.165 -0.955 RESID 48 (G): C 174.220 174.220 174.815 -0.595 RESID 48 (G): CA 44.753 44.753 45.215 -0.462 RESID 48 (G): H 7.180 7.180 7.814 -0.634 RESID 49 (C): N 123.560 123.560 121.364 2.196 RESID 49 (C): HA 4.010 4.010 4.485 -0.475 RESID 49 (C): C 177.230 177.230 174.316 2.914 RESID 49 (C): CA 61.230 61.230 57.717 3.513 RESID 49 (C): CB 29.850 29.850 26.666 3.184 RESID 49 (C): H 6.981 6.981 7.833 -0.852 RESID 50 (K): N 128.350 128.350 122.743 5.607 RESID 50 (K): HA 4.524 4.524 4.073 0.451 RESID 50 (K): C 178.040 178.040 177.499 0.541 RESID 50 (K): CA 56.750 56.750 57.587 -0.837 RESID 50 (K): CB 32.950 32.950 32.096 0.855 RESID 50 (K): H 8.999 8.999 8.320 0.679 RESID 51 (R): N 122.550 122.550 118.119 4.431 RESID 51 (R): HA 4.428 4.428 4.095 0.333 RESID 51 (R): C 177.410 177.410 178.437 -1.027 RESID 51 (R): CA 57.750 57.750 57.543 0.207 RESID 51 (R): CB 31.860 31.860 29.002 2.858 RESID 51 (R): H 8.558 8.558 8.421 0.137 RESID 52 (K): N 119.040 119.040 120.520 -1.480 RESID 52 (K): HA 4.534 4.534 4.049 0.485 RESID 52 (K): C 177.610 177.610 178.253 -0.643 RESID 52 (K): CA 57.970 57.970 59.948 -1.978 RESID 52 (K): CB 32.350 32.350 32.034 0.316 RESID 52 (K): H 8.490 8.490 8.178 0.312 RESID 53 (T): N 113.034 113.034 107.868 5.166 RESID 53 (T): HA 4.160 4.160 4.362 -0.202 RESID 53 (T): C 175.610 175.610 176.742 -1.132 RESID 53 (T): CA 64.050 64.050 63.746 0.304 RESID 53 (T): CB 69.120 69.120 68.627 0.492 RESID 53 (T): H 7.760 7.760 8.120 -0.360 RESID 54 (N): N 119.860 119.860 121.302 -1.442 RESID 54 (N): HA 4.920 4.920 4.568 0.352 RESID 54 (N): C 176.330 176.330 176.827 -0.497 RESID 54 (N): CA 53.720 53.720 55.186 -1.466 RESID 54 (N): CB 38.350 38.350 38.670 -0.320 RESID 54 (N): H 8.290 8.290 7.921 0.369 RESID 55 (G): N 107.570 107.570 103.737 3.833 RESID 55 (G): C 175.660 175.660 174.506 1.154 RESID 55 (G): CA 45.938 45.938 44.229 1.709 RESID 55 (G): H 8.006 8.006 7.922 0.084 RESID 56 (G): N 107.290 107.290 109.130 -1.840 RESID 56 (G): C 173.710 173.710 174.689 -0.979 RESID 56 (G): CA 45.570 45.570 45.033 0.536 RESID 56 (G): H 7.840 7.840 7.695 0.145 RESID 57 (C): N 122.730 122.730 119.343 3.387 RESID 57 (C): HA 4.505 4.505 4.690 -0.185 RESID 57 (C): C 175.090 175.090 173.536 1.554 RESID 57 (C): CA 55.950 55.950 56.400 -0.450 RESID 57 (C): CB 30.760 30.760 29.353 1.407 RESID 57 (C): H 8.048 8.048 7.725 0.323 RESID 58 (P): HA 4.338 4.338 4.523 -0.185 RESID 58 (P): CA 65.050 65.050 62.319 2.731 RESID 58 (P): CB 32.620 32.620 32.591 0.029 RESID 59 (I): N 121.256 121.256 117.297 3.959 RESID 59 (I): HA 3.818 3.818 3.725 0.093 RESID 59 (I): C 178.820 178.820 176.208 2.612 RESID 59 (I): CA 64.590 64.590 63.436 1.154 RESID 59 (I): CB 38.890 38.890 37.724 1.166 RESID 59 (I): H 7.900 7.900 8.482 -0.582 RESID 60 (C): N 123.970 123.970 116.384 7.586 RESID 60 (C): HA 4.117 4.117 4.209 -0.092 RESID 60 (C): C 178.110 178.110 176.373 1.737 RESID 60 (C): CA 66.090 66.090 61.986 4.104 RESID 60 (C): CB 29.150 29.150 28.714 0.436 RESID 60 (C): H 8.914 8.914 8.291 0.623 RESID 61 (K): N 117.210 117.210 120.972 -3.762 RESID 61 (K): HA 3.910 3.910 3.941 -0.031 RESID 61 (K): C 179.460 179.460 178.544 0.916 RESID 61 (K): CA 59.970 59.970 60.036 -0.066 RESID 61 (K): CB 32.650 32.650 32.454 0.196 RESID 61 (K): H 8.090 8.090 8.593 -0.503 RESID 62 (Q): N 117.780 117.780 116.538 1.242 RESID 62 (Q): HA 4.203 4.203 4.198 0.005 RESID 62 (Q): C 178.564 178.564 178.137 0.427 RESID 62 (Q): CA 58.450 58.450 58.388 0.062 RESID 62 (Q): CB 29.140 29.140 28.067 1.073 RESID 62 (Q): H 7.360 7.360 8.420 -1.060 RESID 63 (L): N 119.930 119.930 121.706 -1.776 RESID 63 (L): HA 4.218 4.218 4.255 -0.037 RESID 63 (L): C 179.440 179.440 177.748 1.692 RESID 63 (L): CA 58.550 58.550 57.242 1.308 RESID 63 (L): CB 41.910 41.910 41.814 0.096 RESID 63 (L): H 8.075 8.075 7.512 0.563 RESID 64 (I): N 120.280 120.280 120.882 -0.602 RESID 64 (I): HA 3.600 3.600 3.569 0.031 RESID 64 (I): C 177.950 177.950 177.809 0.141 RESID 64 (I): CA 65.250 65.250 65.932 -0.682 RESID 64 (I): CB 37.320 37.320 37.387 -0.067 RESID 64 (I): H 8.466 8.466 8.673 -0.207 RESID 65 (A): N 122.590 122.590 122.142 0.448 RESID 65 (A): HA 4.185 4.185 3.409 0.776 RESID 65 (A): C 181.010 181.010 179.085 1.925 RESID 65 (A): CA 55.220 55.220 55.179 0.041 RESID 65 (A): CB 18.450 18.450 18.086 0.364 RESID 65 (A): H 7.496 7.496 8.376 -0.880 RESID 66 (L): N 115.599 115.599 120.466 -4.867 RESID 66 (L): HA 4.100 4.100 3.997 0.103 RESID 66 (L): C 179.380 179.380 179.161 0.219 RESID 66 (L): CA 57.930 57.930 57.700 0.230 RESID 66 (L): CB 41.410 41.410 41.612 -0.202 RESID 66 (L): H 8.139 8.139 7.778 0.361 RESID 67 (A): N 122.670 122.670 121.172 1.498 RESID 67 (A): HA 3.958 3.958 4.009 -0.051 RESID 67 (A): C 180.060 180.060 179.367 0.693 RESID 67 (A): CA 55.750 55.750 55.417 0.333 RESID 67 (A): CB 19.220 19.220 18.284 0.936 RESID 67 (A): H 8.770 8.770 8.907 -0.137 RESID 68 (A): N 120.580 120.580 122.273 -1.693 RESID 68 (A): HA 4.142 4.142 4.351 -0.209 RESID 68 (A): C 179.540 179.540 180.030 -0.490 RESID 68 (A): CA 55.450 55.450 54.782 0.667 RESID 68 (A): CB 18.220 18.220 18.676 -0.456 RESID 68 (A): H 8.604 8.604 8.296 0.308 RESID 69 (Y): HA 4.345 4.345 4.393 -0.048 RESID 69 (Y): CA 57.750 57.750 59.167 -1.417 RESID 69 (Y): CB 38.580 38.580 37.483 1.097 RESID 71 (A): HA 4.000 4.000 3.946 0.054 RESID 71 (A): C 179.540 179.540 178.494 1.046 RESID 71 (A): CA 54.850 54.850 54.972 -0.122 RESID 71 (A): CB 19.650 19.650 18.377 1.273 RESID 72 (K): N 114.680 114.680 115.483 -0.803 RESID 72 (K): HA 3.904 3.904 4.019 -0.115 RESID 72 (K): C 177.120 177.120 178.052 -0.932 RESID 72 (K): CA 58.230 58.230 58.763 -0.533 RESID 72 (K): CB 32.340 32.340 32.633 -0.293 RESID 72 (K): H 7.080 7.080 8.165 -1.085 RESID 73 (H): N 113.498 113.498 114.625 -1.127 RESID 73 (H): HA 4.826 4.826 4.525 0.301 RESID 73 (H): C 173.660 173.660 175.216 -1.556 RESID 73 (H): CA 54.380 54.380 55.785 -1.405 RESID 73 (H): CB 30.350 30.350 32.483 -2.133 RESID 73 (H): H 7.250 7.250 7.930 -0.680 RESID 74 (C): N 123.830 123.830 122.009 1.821 RESID 74 (C): HA 4.150 4.150 4.092 0.058 RESID 74 (C): C 176.480 176.480 173.852 2.628 RESID 74 (C): CA 60.250 60.250 58.896 1.354 RESID 74 (C): CB 29.930 29.930 26.147 3.783 RESID 74 (C): H 7.140 7.140 8.475 -1.335 RESID 75 (Q): N 128.740 128.740 127.251 1.489 RESID 75 (Q): HA 4.685 4.685 4.397 0.288 RESID 75 (Q): C 176.090 176.090 174.953 1.137 RESID 75 (Q): CA 54.900 54.900 55.341 -0.441 RESID 75 (Q): CB 29.840 29.840 28.087 1.753 RESID 75 (Q): H 9.088 9.088 8.471 0.617 RESID 76 (E): N 123.190 123.190 124.263 -1.073 RESID 76 (E): HA 4.480 4.480 4.472 0.008 RESID 76 (E): C 177.030 177.030 174.600 2.430 RESID 76 (E): CA 56.210 56.210 55.892 0.317 RESID 76 (E): CB 30.660 30.660 32.827 -2.167 RESID 76 (E): H 8.390 8.390 7.877 0.513 RESID 77 (N): N 124.760 124.760 122.321 2.439 RESID 77 (N): HA 4.549 4.549 4.871 -0.322 RESID 77 (N): C 176.070 176.070 175.085 0.985 RESID 77 (N): CA 55.100 55.100 52.478 2.622 RESID 77 (N): CB 38.650 38.650 39.654 -1.004 RESID 77 (N): H 8.848 8.848 8.671 0.177 RESID 78 (K): N 120.810 120.810 122.566 -1.756 RESID 78 (K): HA 4.460 4.460 4.124 0.336 RESID 78 (K): C 175.230 175.230 175.511 -0.281 RESID 78 (K): CA 54.920 54.920 57.719 -2.799 RESID 78 (K): CB 31.020 31.020 32.902 -1.882 RESID 78 (K): H 8.636 8.636 8.187 0.449 RESID 80 (P): HA 4.710 4.710 4.516 0.194 RESID 80 (P): CA 62.850 62.850 63.146 -0.296 RESID 80 (P): CB 32.150 32.150 32.964 -0.814 RESID 81 (V): HA 3.578 3.578 4.251 -0.673 RESID 81 (V): CA 62.350 62.350 58.529 3.821 RESID 81 (V): CB 31.616 31.616 31.933 -0.317 RESID 82 (P): HA 4.850 4.850 3.863 0.987 RESID 82 (P): CA 63.350 63.350 62.320 1.030 RESID 82 (P): CB 32.050 32.050 32.008 0.042 RESID 83 (F): HA 4.160 4.160 4.186 -0.026 RESID 83 (F): CA 58.950 58.950 59.375 -0.425 RESID 83 (F): CB 38.250 38.250 36.344 1.906 RESID 84 (C): HA 4.597 4.597 4.721 -0.124 RESID 84 (C): CA 56.750 56.750 56.063 0.687 RESID 84 (C): CB 30.150 30.150 30.108 0.042 RESID 85 (L): N 119.930 119.930 121.523 -1.593 RESID 85 (L): HA 3.958 3.958 4.147 -0.189 RESID 85 (L): CA 59.350 59.350 56.495 2.855 RESID 85 (L): CB 38.180 38.180 38.839 -0.659 RESID 85 (L): H 8.220 8.220 8.766 -0.546 RESID 86 (N): N 115.750 115.750 117.598 -1.848 RESID 86 (N): HA 4.580 4.580 4.767 -0.187 RESID 86 (N): CA 51.860 51.860 53.785 -1.925 RESID 86 (N): CB 38.610 38.610 41.588 -2.978 RESID 86 (N): H 7.789 7.789 8.426 -0.637 RESID 87 (I): N 123.260 123.260 120.138 3.122 RESID 87 (I): HA 4.220 4.220 3.927 0.293 RESID 87 (I): CA 61.850 61.850 63.123 -1.272 RESID 87 (I): CB 41.330 41.330 38.298 3.032 RESID 87 (I): H 7.160 7.160 8.472 -1.312 RESID 88 (K): HA 4.450 4.450 4.582 -0.132 RESID 88 (K): CA 54.530 54.530 54.742 -0.212 RESID 88 (K): CB 31.450 31.450 33.130 -1.680 RESID 89 (Q): HA 4.450 4.450 4.507 -0.057 RESID 89 (Q): CA 56.210 56.210 56.041 0.169 RESID 89 (Q): CB 29.250 29.250 28.379 0.871 N HA C CA CB H RESID 3 (Q): 5.428 -0.085 1.141 0.270 0.523 0.920 RESID 4 (S): 2.224 0.084 -0.388 -3.785 1.648 -0.400 RESID 5 (P): ----- 0.043 2.041 0.475 0.118 ----- RESID 6 (G): 3.582 ----- 0.686 1.011 ----- 0.932 RESID 7 (D): -1.113 0.288 0.277 -2.634 0.335 0.270 RESID 8 (S): 2.427 0.084 -0.357 -1.283 0.005 -0.149 RESID 9 (R): 1.576 0.140 -1.198 -0.332 0.537 0.741 RESID 10 (R): 0.275 -0.122 -0.820 -0.042 0.468 -0.339 RESID 11 (L): 0.926 0.032 1.120 -0.285 0.476 -0.576 RESID 12 (S): 0.555 0.092 0.383 -0.834 0.476 0.399 RESID 13 (I): 1.312 0.070 0.285 -0.169 0.139 0.139 RESID 14 (Q): -1.436 0.288 1.180 -0.263 -0.795 -0.721 RESID 15 (R): 1.150 -0.190 0.812 0.102 0.037 0.306 RESID 16 (A): -0.067 -0.178 0.618 0.641 0.133 0.530 RESID 17 (I): -1.365 0.223 0.263 -0.929 -0.113 -0.284 RESID 18 (Q): -0.701 0.239 1.137 -0.275 -0.429 -0.594 RESID 19 (S): 0.107 0.173 0.177 -0.104 0.191 -0.052 RESID 20 (L): 1.072 0.069 -0.809 0.260 0.490 0.087 RESID 21 (V): 0.578 -0.231 1.013 -0.389 0.031 -0.433 RESID 22 (H): -3.483 0.001 1.441 -0.227 -2.063 -0.037 RESID 23 (A): 0.380 0.045 0.936 0.401 0.985 -0.002 RESID 24 (A): -2.619 0.061 -1.430 -0.319 0.090 0.447 RESID 25 (Q): -4.946 0.334 -1.223 -2.025 0.700 -0.901 RESID 26 (C): 3.782 -0.320 3.285 2.133 0.792 -1.130 RESID 27 (R): 2.523 0.069 1.398 -0.081 1.044 0.301 RESID 28 (N): -1.125 0.084 1.002 -1.180 -1.245 -0.227 RESID 29 (A): 4.733 -0.081 1.369 0.667 -0.989 0.688 RESID 30 (N): -0.206 -0.027 -0.171 -0.467 -0.468 0.126 RESID 31 (C): 0.302 -0.273 2.624 2.898 1.229 -0.281 RESID 32 (S): 2.041 0.027 1.609 1.081 1.280 0.458 RESID 33 (L): 2.194 -0.402 2.457 3.015 -1.825 1.029 RESID 34 (P): ----- -0.156 0.027 -0.023 0.060 ----- RESID 35 (S): -1.966 -0.229 -1.480 -1.022 0.084 -0.257 RESID 36 (C): 2.774 0.089 1.051 1.766 2.375 -0.638 RESID 37 (Q): -3.110 0.199 1.333 0.746 -0.403 -0.460 RESID 38 (K): -2.198 0.052 -0.091 0.180 0.459 -0.092 RESID 39 (M): -0.020 0.398 1.257 -0.947 0.412 0.736 RESID 40 (K): 0.959 -0.113 0.977 1.333 0.316 0.873 RESID 41 (R): 0.055 0.034 1.824 0.973 -0.152 -0.605 RESID 42 (V): 1.591 -0.176 0.721 0.909 -0.950 0.096 RESID 43 (V): -1.159 -0.008 1.253 -0.403 0.098 0.102 RESID 44 (Q): 2.390 -0.031 0.877 0.225 -0.084 -0.243 RESID 45 (H): -1.442 -0.042 1.085 0.117 -2.659 0.207 RESID 46 (T): -3.682 -0.199 -1.206 -0.595 0.315 -0.431 RESID 47 (K): 0.804 -0.021 -0.947 0.095 -0.081 -0.407 RESID 48 (G): -0.955 ----- -0.595 -0.462 ----- -0.634 RESID 49 (C): 2.196 -0.475 2.914 3.513 3.184 -0.852 RESID 50 (K): 5.607 0.451 0.541 -0.837 0.855 0.679 RESID 51 (R): 4.431 0.333 -1.027 0.207 2.858 0.137 RESID 52 (K): -1.480 0.485 -0.643 -1.978 0.316 0.312 RESID 53 (T): 5.166 -0.202 -1.132 0.304 0.492 -0.360 RESID 54 (N): -1.442 0.352 -0.497 -1.466 -0.320 0.369 RESID 55 (G): 3.833 ----- 1.154 1.709 ----- 0.084 RESID 56 (G): -1.840 ----- -0.979 0.536 ----- 0.145 RESID 57 (C): 3.387 -0.185 1.554 -0.450 1.407 0.323 RESID 58 (P): ----- -0.185 ----- 2.731 0.029 ----- RESID 59 (I): 3.959 0.093 2.612 1.154 1.166 -0.582 RESID 60 (C): 7.586 -0.092 1.737 4.104 0.436 0.623 RESID 61 (K): -3.762 -0.031 0.916 -0.066 0.196 -0.503 RESID 62 (Q): 1.242 0.005 0.427 0.062 1.073 -1.060 RESID 63 (L): -1.776 -0.037 1.692 1.308 0.096 0.563 RESID 64 (I): -0.602 0.031 0.141 -0.682 -0.067 -0.207 RESID 65 (A): 0.448 0.776 1.925 0.041 0.364 -0.880 RESID 66 (L): -4.867 0.103 0.219 0.230 -0.202 0.361 RESID 67 (A): 1.498 -0.051 0.693 0.333 0.936 -0.137 RESID 68 (A): -1.693 -0.209 -0.490 0.667 -0.456 0.308 RESID 69 (Y): ----- -0.048 ----- -1.417 1.097 ----- RESID 71 (A): ----- 0.054 1.046 -0.122 1.273 ----- RESID 72 (K): -0.803 -0.115 -0.932 -0.533 -0.293 -1.085 RESID 73 (H): -1.127 0.301 -1.556 -1.405 -2.133 -0.680 RESID 74 (C): 1.821 0.058 2.628 1.354 3.783 -1.335 RESID 75 (Q): 1.489 0.288 1.137 -0.441 1.753 0.617 RESID 76 (E): -1.073 0.008 2.430 0.317 -2.167 0.513 RESID 77 (N): 2.439 -0.322 0.985 2.622 -1.004 0.177 RESID 78 (K): -1.756 0.336 -0.281 -2.799 -1.882 0.449 RESID 80 (P): ----- 0.194 ----- -0.296 -0.814 ----- RESID 81 (V): ----- -0.673 ----- 3.821 -0.317 ----- RESID 82 (P): ----- 0.987 ----- 1.030 0.042 ----- RESID 83 (F): ----- -0.026 ----- -0.425 1.906 ----- RESID 84 (C): ----- -0.124 ----- 0.687 0.042 ----- RESID 85 (L): -1.593 -0.189 ----- 2.855 -0.659 -0.546 RESID 86 (N): -1.848 -0.187 ----- -1.925 -2.978 -0.637 RESID 87 (I): 3.122 0.293 ----- -1.272 3.032 -1.312 RESID 88 (K): ----- -0.132 ----- -0.212 -1.680 ----- RESID 89 (Q): ----- -0.057 ----- 0.169 0.871 ----- DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 73 Average Difference: -0.503 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 90 Average Difference: -0.038 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.301 ppm Count: 74 Average Difference: -0.604 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.403 ppm Count: 86 Average Difference: -0.149 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 82 Average Difference: -0.216 +/- 1.228 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 73 Average Difference: 0.069 +/- 0.574 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 3.926 0.489 RESID 2 (T): C 174.580 174.580 174.894 -0.314 RESID 2 (T): CA 62.450 62.450 65.262 -2.812 RESID 2 (T): CB 70.050 70.050 68.994 1.056 RESID 3 (Q): N 123.423 123.423 116.469 6.954 RESID 3 (Q): HA 4.480 4.480 4.542 -0.062 RESID 3 (Q): C 176.040 176.040 175.764 0.276 RESID 3 (Q): CA 55.950 55.950 55.403 0.547 RESID 3 (Q): CB 30.550 30.550 29.877 0.673 RESID 3 (Q): H 8.536 8.536 8.125 0.411 RESID 4 (S): N 119.390 119.390 118.117 1.273 RESID 4 (S): HA 4.834 4.834 4.686 0.148 RESID 4 (S): C 173.640 173.640 173.835 -0.195 RESID 4 (S): CA 56.250 56.250 60.611 -4.361 RESID 4 (S): CB 63.400 63.400 62.012 1.388 RESID 4 (S): H 8.150 8.150 8.194 -0.044 RESID 5 (P): HA 4.480 4.480 4.456 0.024 RESID 5 (P): C 178.180 178.180 176.240 1.940 RESID 5 (P): CA 64.040 64.040 63.436 0.604 RESID 5 (P): CB 32.120 32.120 32.014 0.105 RESID 6 (G): N 108.600 108.600 106.265 2.335 RESID 6 (G): C 174.930 174.930 174.372 0.558 RESID 6 (G): CA 45.750 45.750 44.634 1.116 RESID 6 (G): H 8.470 8.470 7.679 0.791 RESID 7 (D): N 121.260 121.260 122.730 -1.470 RESID 7 (D): HA 4.660 4.660 4.360 0.300 RESID 7 (D): C 177.580 177.580 177.220 0.360 RESID 7 (D): CA 55.200 55.200 57.786 -2.586 RESID 7 (D): CB 41.400 41.400 41.163 0.237 RESID 7 (D): H 8.130 8.130 8.095 0.035 RESID 8 (S): N 116.818 116.818 113.983 2.835 RESID 8 (S): HA 4.340 4.340 4.232 0.108 RESID 8 (S): C 176.310 176.310 176.659 -0.349 RESID 8 (S): CA 60.050 60.050 61.238 -1.188 RESID 8 (S): CB 63.190 63.190 63.024 0.166 RESID 8 (S): H 8.372 8.372 8.534 -0.162 RESID 9 (R): N 123.150 123.150 122.013 1.137 RESID 9 (R): HA 4.260 4.260 4.162 0.098 RESID 9 (R): C 177.710 177.710 178.692 -0.982 RESID 9 (R): CA 58.050 58.050 58.184 -0.134 RESID 9 (R): CB 30.350 30.350 29.901 0.449 RESID 9 (R): H 8.308 8.308 7.604 0.704 RESID 10 (R): N 119.940 119.940 119.737 0.203 RESID 10 (R): HA 4.110 4.110 4.155 -0.045 RESID 10 (R): C 178.180 178.180 178.892 -0.712 RESID 10 (R): CA 58.420 58.420 59.280 -0.860 RESID 10 (R): CB 30.260 30.260 30.170 0.090 RESID 10 (R): H 8.075 8.075 8.233 -0.158 RESID 11 (L): N 121.060 121.060 120.451 0.609 RESID 11 (L): HA 4.225 4.225 4.131 0.094 RESID 11 (L): C 179.950 179.950 178.946 1.004 RESID 11 (L): CA 57.450 57.450 58.206 -0.756 RESID 11 (L): CB 41.910 41.910 41.503 0.407 RESID 11 (L): H 8.160 8.160 8.702 -0.542 RESID 12 (S): N 116.470 116.470 115.716 0.754 RESID 12 (S): HA 4.317 4.317 4.295 0.022 RESID 12 (S): C 176.960 176.960 176.789 0.171 RESID 12 (S): CA 60.760 60.760 61.653 -0.893 RESID 12 (S): CB 63.350 63.350 62.749 0.601 RESID 12 (S): H 8.179 8.179 7.731 0.448 RESID 13 (I): N 123.740 123.740 122.914 0.826 RESID 13 (I): HA 3.690 3.690 3.694 -0.004 RESID 13 (I): C 177.660 177.660 177.257 0.403 RESID 13 (I): CA 64.930 64.930 64.861 0.069 RESID 13 (I): CB 37.650 37.650 37.436 0.214 RESID 13 (I): H 8.130 8.130 8.100 0.030 RESID 14 (Q): N 119.220 119.220 119.986 -0.766 RESID 14 (Q): HA 4.040 4.040 3.894 0.146 RESID 14 (Q): C 179.490 179.490 178.811 0.679 RESID 14 (Q): CA 59.750 59.750 59.837 -0.087 RESID 14 (Q): CB 27.730 27.730 28.271 -0.541 RESID 14 (Q): H 8.113 8.113 8.855 -0.742 RESID 15 (R): N 119.160 119.160 118.308 0.852 RESID 15 (R): HA 4.150 4.150 4.110 0.040 RESID 15 (R): C 179.460 179.460 178.479 0.981 RESID 15 (R): CA 59.150 59.150 59.209 -0.059 RESID 15 (R): CB 30.090 30.090 30.018 0.072 RESID 15 (R): H 8.200 8.200 8.075 0.125 RESID 16 (A): N 124.140 124.140 124.117 0.023 RESID 16 (A): HA 3.990 3.990 4.157 -0.167 RESID 16 (A): C 180.230 180.230 179.670 0.560 RESID 16 (A): CA 55.550 55.550 54.910 0.639 RESID 16 (A): CB 18.750 18.750 18.593 0.157 RESID 16 (A): H 8.071 8.071 7.534 0.537 RESID 17 (I): N 118.180 118.180 119.460 -1.280 RESID 17 (I): HA 3.712 3.712 3.449 0.263 RESID 17 (I): C 178.210 178.210 177.768 0.442 RESID 17 (I): CA 64.870 64.870 65.859 -0.989 RESID 17 (I): CB 37.640 37.640 37.859 -0.220 RESID 17 (I): H 8.534 8.534 8.835 -0.301 RESID 18 (Q): N 118.960 118.960 119.207 -0.247 RESID 18 (Q): HA 4.134 4.134 3.879 0.255 RESID 18 (Q): C 180.050 180.050 178.753 1.297 RESID 18 (Q): CA 59.340 59.340 59.563 -0.223 RESID 18 (Q): CB 28.030 28.030 28.543 -0.513 RESID 18 (Q): H 8.200 8.200 8.814 -0.614 RESID 19 (S): N 116.320 116.320 116.371 -0.051 RESID 19 (S): HA 4.388 4.388 4.230 0.158 RESID 19 (S): C 176.460 176.460 176.319 0.141 RESID 19 (S): CA 62.250 62.250 62.445 -0.195 RESID 19 (S): CB 63.270 63.270 63.039 0.231 RESID 19 (S): H 8.190 8.190 8.369 -0.179 RESID 20 (L): N 125.540 125.540 124.477 1.063 RESID 20 (L): HA 4.075 4.075 4.001 0.074 RESID 20 (L): C 177.640 177.640 178.399 -0.759 RESID 20 (L): CA 58.750 58.750 58.379 0.371 RESID 20 (L): CB 42.390 42.390 41.996 0.394 RESID 20 (L): H 8.290 8.290 7.997 0.293 RESID 21 (V): N 118.690 118.690 118.640 0.050 RESID 21 (V): HA 3.356 3.356 3.430 -0.074 RESID 21 (V): C 178.770 178.770 177.525 1.245 RESID 21 (V): CA 66.850 66.850 67.539 -0.689 RESID 21 (V): CB 31.450 31.450 31.593 -0.143 RESID 21 (V): H 8.532 8.532 8.977 -0.445 RESID 22 (H): N 116.230 116.230 119.303 -3.073 RESID 22 (H): HA 4.230 4.230 4.221 0.009 RESID 22 (H): C 178.420 178.420 176.855 1.565 RESID 22 (H): CA 59.980 59.980 59.924 0.056 RESID 22 (H): CB 27.830 27.830 29.609 -1.779 RESID 22 (H): H 7.980 7.980 8.088 -0.108 RESID 23 (A): N 121.520 121.520 121.298 0.222 RESID 23 (A): HA 4.225 4.225 4.061 0.164 RESID 23 (A): C 179.540 179.540 178.660 0.880 RESID 23 (A): CA 55.250 55.250 54.821 0.430 RESID 23 (A): CB 19.550 19.550 18.515 1.035 RESID 23 (A): H 8.640 8.640 8.401 0.239 RESID 24 (A): N 116.860 116.860 119.581 -2.721 RESID 24 (A): HA 4.100 4.100 4.021 0.079 RESID 24 (A): C 178.130 178.130 179.511 -1.381 RESID 24 (A): CA 54.090 54.090 54.432 -0.342 RESID 24 (A): CB 18.750 18.750 18.697 0.053 RESID 24 (A): H 8.260 8.260 7.828 0.432 RESID 25 (Q): N 112.450 112.450 117.141 -4.691 RESID 25 (Q): HA 4.495 4.495 4.169 0.326 RESID 25 (Q): C 174.940 174.940 175.808 -0.868 RESID 25 (Q): CA 54.650 54.650 56.765 -2.115 RESID 25 (Q): CB 30.650 30.650 30.050 0.600 RESID 25 (Q): H 7.260 7.260 8.423 -1.163 RESID 26 (C): N 124.510 124.510 119.855 4.655 RESID 26 (C): HA 3.915 3.915 4.251 -0.336 RESID 26 (C): C 176.690 176.690 173.264 3.426 RESID 26 (C): CA 60.980 60.980 58.397 2.583 RESID 26 (C): CB 29.350 29.350 28.395 0.955 RESID 26 (C): H 7.365 7.365 8.441 -1.076 RESID 27 (R): N 129.870 129.870 127.864 2.006 RESID 27 (R): HA 4.635 4.635 4.479 0.156 RESID 27 (R): C 175.660 175.660 173.953 1.707 RESID 27 (R): CA 54.550 54.550 54.755 -0.205 RESID 27 (R): CB 30.350 30.350 29.027 1.323 RESID 27 (R): H 8.880 8.880 8.484 0.396 RESID 28 (N): N 120.810 120.810 121.913 -1.103 RESID 28 (N): HA 4.870 4.870 4.776 0.094 RESID 28 (N): C 176.120 176.120 175.288 0.832 RESID 28 (N): CA 51.930 51.930 53.160 -1.230 RESID 28 (N): CB 39.060 39.060 40.263 -1.203 RESID 28 (N): H 7.980 7.980 8.023 -0.043 RESID 29 (A): N 130.470 130.470 127.042 3.428 RESID 29 (A): HA 4.133 4.133 4.145 -0.012 RESID 29 (A): C 178.380 178.380 177.154 1.226 RESID 29 (A): CA 54.290 54.290 54.159 0.131 RESID 29 (A): CB 18.370 18.370 19.202 -0.832 RESID 29 (A): H 9.134 9.134 8.524 0.610 RESID 30 (N): N 114.590 114.590 115.162 -0.572 RESID 30 (N): HA 4.875 4.875 4.878 -0.003 RESID 30 (N): C 174.530 174.530 174.494 0.036 RESID 30 (N): CA 51.930 51.930 51.916 0.014 RESID 30 (N): CB 38.910 38.910 37.743 1.167 RESID 30 (N): H 8.114 8.114 8.195 -0.081 RESID 31 (C): N 123.270 123.270 121.920 1.350 RESID 31 (C): HA 4.050 4.050 4.229 -0.179 RESID 31 (C): C 177.170 177.170 174.126 3.044 RESID 31 (C): CA 61.880 61.880 60.832 1.048 RESID 31 (C): CB 30.010 30.010 29.069 0.941 RESID 31 (C): H 7.210 7.210 7.437 -0.227 RESID 32 (S): N 124.300 124.300 121.705 2.595 RESID 32 (S): HA 4.609 4.609 4.584 0.025 RESID 32 (S): C 175.020 175.020 173.494 1.526 RESID 32 (S): CA 58.010 58.010 57.234 0.776 RESID 32 (S): CB 64.120 64.120 62.993 1.127 RESID 32 (S): H 8.767 8.767 8.317 0.450 RESID 33 (L): N 128.860 128.860 126.282 2.578 RESID 33 (L): HA 4.538 4.538 4.970 -0.432 RESID 33 (L): C 177.230 177.230 174.825 2.405 RESID 33 (L): CA 54.450 54.450 51.895 2.555 RESID 33 (L): CB 40.970 40.970 43.474 -2.504 RESID 33 (L): H 8.546 8.546 7.422 1.124 RESID 34 (P): HA 4.370 4.370 4.512 -0.142 RESID 34 (P): C 178.640 178.640 178.164 0.476 RESID 34 (P): CA 65.530 65.530 65.597 -0.066 RESID 34 (P): CB 31.970 31.970 31.831 0.139 RESID 35 (S): N 111.940 111.940 112.864 -0.924 RESID 35 (S): HA 4.127 4.127 4.384 -0.257 RESID 35 (S): C 174.750 174.750 176.259 -1.509 RESID 35 (S): CA 60.100 60.100 60.955 -0.855 RESID 35 (S): CB 62.910 62.910 62.598 0.312 RESID 35 (S): H 8.350 8.350 8.572 -0.222 RESID 36 (C): N 125.790 125.790 123.667 2.123 RESID 36 (C): HA 4.215 4.215 4.227 -0.012 RESID 36 (C): C 177.070 177.070 176.247 0.823 RESID 36 (C): CA 63.900 63.900 61.714 2.186 RESID 36 (C): CB 29.650 29.650 27.049 2.601 RESID 36 (C): H 7.490 7.490 8.062 -0.572 RESID 37 (Q): N 115.860 115.860 119.156 -3.296 RESID 37 (Q): HA 4.010 4.010 3.806 0.204 RESID 37 (Q): C 179.690 179.690 178.408 1.282 RESID 37 (Q): CA 59.980 59.980 59.203 0.777 RESID 37 (Q): CB 27.820 27.820 28.234 -0.414 RESID 37 (Q): H 8.170 8.170 8.673 -0.503 RESID 38 (K): N 117.470 117.470 119.480 -2.010 RESID 38 (K): HA 4.060 4.060 4.009 0.051 RESID 38 (K): C 179.230 179.230 179.280 -0.050 RESID 38 (K): CA 59.450 59.450 59.263 0.187 RESID 38 (K): CB 32.650 32.650 32.244 0.406 RESID 38 (K): H 7.920 7.920 8.022 -0.102 RESID 39 (M): N 118.050 118.050 118.176 -0.126 RESID 39 (M): HA 4.559 4.559 4.140 0.419 RESID 39 (M): C 179.720 179.720 178.484 1.236 RESID 39 (M): CA 57.250 57.250 58.386 -1.136 RESID 39 (M): CB 32.550 32.550 32.114 0.436 RESID 39 (M): H 8.370 8.370 7.670 0.700 RESID 40 (K): N 121.630 121.630 120.393 1.237 RESID 40 (K): HA 3.840 3.840 3.953 -0.113 RESID 40 (K): C 180.150 180.150 179.170 0.980 RESID 40 (K): CA 61.520 61.520 60.210 1.310 RESID 40 (K): CB 32.620 32.620 32.266 0.354 RESID 40 (K): H 9.490 9.490 8.616 0.874 RESID 41 (R): N 118.300 118.300 117.303 0.997 RESID 41 (R): HA 4.180 4.180 4.161 0.019 RESID 41 (R): C 180.080 180.080 177.437 2.643 RESID 41 (R): CA 59.750 59.750 58.463 1.287 RESID 41 (R): CB 30.010 30.010 30.251 -0.241 RESID 41 (R): H 7.610 7.610 7.894 -0.284 RESID 42 (V): N 121.750 121.750 118.252 3.498 RESID 42 (V): HA 3.745 3.745 3.978 -0.233 RESID 42 (V): C 178.130 178.130 177.483 0.647 RESID 42 (V): CA 66.760 66.760 64.649 2.111 RESID 42 (V): CB 31.520 31.520 32.754 -1.234 RESID 42 (V): H 7.760 7.760 7.734 0.026 RESID 43 (V): N 120.580 120.580 121.945 -1.365 RESID 43 (V): HA 3.531 3.531 3.505 0.026 RESID 43 (V): C 179.310 179.310 178.244 1.066 RESID 43 (V): CA 67.120 67.120 67.402 -0.282 RESID 43 (V): CB 31.510 31.510 31.576 -0.066 RESID 43 (V): H 8.500 8.500 8.556 -0.056 RESID 44 (Q): N 119.280 119.280 116.408 2.872 RESID 44 (Q): HA 4.010 4.010 4.072 -0.062 RESID 44 (Q): C 179.330 179.330 178.426 0.904 RESID 44 (Q): CA 59.060 59.060 58.630 0.430 RESID 44 (Q): CB 28.030 28.030 28.114 -0.084 RESID 44 (Q): H 8.400 8.400 8.606 -0.206 RESID 45 (H): N 119.160 119.160 120.246 -1.086 RESID 45 (H): HA 4.283 4.283 4.338 -0.055 RESID 45 (H): C 178.250 178.250 177.213 1.037 RESID 45 (H): CA 59.950 59.950 59.899 0.051 RESID 45 (H): CB 27.150 27.150 29.934 -2.784 RESID 45 (H): H 8.190 8.190 8.107 0.083 RESID 46 (T): N 111.110 111.110 116.217 -5.107 RESID 46 (T): HA 3.859 3.859 4.008 -0.149 RESID 46 (T): C 176.350 176.350 177.246 -0.896 RESID 46 (T): CA 65.670 65.670 66.501 -0.831 RESID 46 (T): CB 69.190 69.190 68.966 0.224 RESID 46 (T): H 7.980 7.980 8.490 -0.510 RESID 47 (K): N 120.510 120.510 119.965 0.545 RESID 47 (K): HA 4.090 4.090 4.280 -0.190 RESID 47 (K): C 178.150 178.150 179.242 -1.092 RESID 47 (K): CA 58.750 58.750 58.606 0.144 RESID 47 (K): CB 32.360 32.360 32.464 -0.104 RESID 47 (K): H 7.410 7.410 7.734 -0.324 RESID 48 (G): N 104.210 104.210 106.820 -2.610 RESID 48 (G): C 174.220 174.220 174.371 -0.151 RESID 48 (G): CA 44.753 44.753 44.974 -0.221 RESID 48 (G): H 7.180 7.180 7.917 -0.737 RESID 49 (C): N 123.560 123.560 119.961 3.599 RESID 49 (C): HA 4.010 4.010 4.378 -0.368 RESID 49 (C): C 177.230 177.230 173.652 3.578 RESID 49 (C): CA 61.230 61.230 59.202 2.028 RESID 49 (C): CB 29.850 29.850 30.056 -0.206 RESID 49 (C): H 6.981 6.981 7.618 -0.637 RESID 50 (K): N 128.350 128.350 121.209 7.141 RESID 50 (K): HA 4.524 4.524 4.410 0.114 RESID 50 (K): C 178.040 178.040 177.022 1.018 RESID 50 (K): CA 56.750 56.750 56.391 0.359 RESID 50 (K): CB 32.950 32.950 32.984 -0.035 RESID 50 (K): H 8.999 8.999 8.739 0.260 RESID 51 (R): N 122.550 122.550 119.509 3.041 RESID 51 (R): HA 4.428 4.428 4.178 0.250 RESID 51 (R): C 177.410 177.410 177.772 -0.362 RESID 51 (R): CA 57.750 57.750 57.230 0.520 RESID 51 (R): CB 31.860 31.860 28.831 3.029 RESID 51 (R): H 8.558 8.558 8.432 0.126 RESID 52 (K): N 119.040 119.040 120.065 -1.025 RESID 52 (K): HA 4.534 4.534 4.031 0.503 RESID 52 (K): C 177.610 177.610 178.723 -1.113 RESID 52 (K): CA 57.970 57.970 59.991 -2.021 RESID 52 (K): CB 32.350 32.350 31.841 0.508 RESID 52 (K): H 8.490 8.490 8.282 0.208 RESID 53 (T): N 113.034 113.034 107.570 5.464 RESID 53 (T): HA 4.160 4.160 4.257 -0.097 RESID 53 (T): C 175.610 175.610 175.915 -0.305 RESID 53 (T): CA 64.050 64.050 64.137 -0.087 RESID 53 (T): CB 69.120 69.120 68.572 0.548 RESID 53 (T): H 7.760 7.760 8.090 -0.330 RESID 54 (N): N 119.860 119.860 119.324 0.536 RESID 54 (N): HA 4.920 4.920 4.587 0.333 RESID 54 (N): C 176.330 176.330 176.271 0.059 RESID 54 (N): CA 53.720 53.720 54.807 -1.087 RESID 54 (N): CB 38.350 38.350 38.848 -0.498 RESID 54 (N): H 8.290 8.290 7.816 0.474 RESID 55 (G): N 107.570 107.570 105.164 2.406 RESID 55 (G): C 175.660 175.660 174.730 0.930 RESID 55 (G): CA 45.938 45.938 44.957 0.981 RESID 55 (G): H 8.006 8.006 7.600 0.406 RESID 56 (G): N 107.290 107.290 107.921 -0.631 RESID 56 (G): C 173.710 173.710 173.556 0.154 RESID 56 (G): CA 45.570 45.570 45.231 0.339 RESID 56 (G): H 7.840 7.840 8.014 -0.174 RESID 57 (C): N 122.730 122.730 122.204 0.526 RESID 57 (C): HA 4.505 4.505 4.915 -0.410 RESID 57 (C): C 175.090 175.090 173.580 1.510 RESID 57 (C): CA 55.950 55.950 55.692 0.258 RESID 57 (C): CB 30.760 30.760 28.019 2.741 RESID 57 (C): H 8.048 8.048 8.074 -0.026 RESID 58 (P): HA 4.338 4.338 4.727 -0.389 RESID 58 (P): CA 65.050 65.050 62.922 2.127 RESID 58 (P): CB 32.620 32.620 30.382 2.238 RESID 59 (I): N 121.256 121.256 123.069 -1.813 RESID 59 (I): HA 3.818 3.818 4.189 -0.371 RESID 59 (I): C 178.820 178.820 176.182 2.638 RESID 59 (I): CA 64.590 64.590 63.037 1.553 RESID 59 (I): CB 38.890 38.890 39.291 -0.401 RESID 59 (I): H 7.900 7.900 8.871 -0.971 RESID 60 (C): N 123.970 123.970 119.295 4.675 RESID 60 (C): HA 4.117 4.117 4.200 -0.083 RESID 60 (C): C 178.110 178.110 177.171 0.939 RESID 60 (C): CA 66.090 66.090 62.623 3.467 RESID 60 (C): CB 29.150 29.150 27.040 2.110 RESID 60 (C): H 8.914 8.914 8.312 0.602 RESID 61 (K): N 117.210 117.210 120.343 -3.133 RESID 61 (K): HA 3.910 3.910 4.050 -0.140 RESID 61 (K): C 179.460 179.460 178.135 1.325 RESID 61 (K): CA 59.970 59.970 59.545 0.425 RESID 61 (K): CB 32.650 32.650 32.432 0.218 RESID 61 (K): H 8.090 8.090 8.295 -0.205 RESID 62 (Q): N 117.780 117.780 119.114 -1.334 RESID 62 (Q): HA 4.203 4.203 4.164 0.039 RESID 62 (Q): C 178.564 178.564 178.661 -0.097 RESID 62 (Q): CA 58.450 58.450 58.155 0.295 RESID 62 (Q): CB 29.140 29.140 28.918 0.222 RESID 62 (Q): H 7.360 7.360 7.562 -0.202 RESID 63 (L): N 119.930 119.930 123.651 -3.721 RESID 63 (L): HA 4.218 4.218 4.101 0.117 RESID 63 (L): C 179.440 179.440 177.770 1.670 RESID 63 (L): CA 58.550 58.550 57.705 0.845 RESID 63 (L): CB 41.910 41.910 41.756 0.154 RESID 63 (L): H 8.075 8.075 8.787 -0.712 RESID 64 (I): N 120.280 120.280 119.929 0.351 RESID 64 (I): HA 3.600 3.600 3.794 -0.194 RESID 64 (I): C 177.950 177.950 177.960 -0.010 RESID 64 (I): CA 65.250 65.250 65.557 -0.307 RESID 64 (I): CB 37.320 37.320 37.423 -0.103 RESID 64 (I): H 8.466 8.466 8.650 -0.184 RESID 65 (A): N 122.590 122.590 122.224 0.366 RESID 65 (A): HA 4.185 4.185 3.312 0.873 RESID 65 (A): C 181.010 181.010 179.057 1.953 RESID 65 (A): CA 55.220 55.220 55.111 0.109 RESID 65 (A): CB 18.450 18.450 18.054 0.396 RESID 65 (A): H 7.496 7.496 8.139 -0.643 RESID 66 (L): N 115.599 115.599 120.540 -4.941 RESID 66 (L): HA 4.100 4.100 3.984 0.116 RESID 66 (L): C 179.380 179.380 179.138 0.242 RESID 66 (L): CA 57.930 57.930 57.853 0.077 RESID 66 (L): CB 41.410 41.410 41.578 -0.168 RESID 66 (L): H 8.139 8.139 8.135 0.004 RESID 67 (A): N 122.670 122.670 120.443 2.227 RESID 67 (A): HA 3.958 3.958 4.036 -0.078 RESID 67 (A): C 180.060 180.060 179.580 0.480 RESID 67 (A): CA 55.750 55.750 55.205 0.545 RESID 67 (A): CB 19.220 19.220 18.219 1.001 RESID 67 (A): H 8.770 8.770 8.964 -0.194 RESID 68 (A): N 120.580 120.580 121.804 -1.224 RESID 68 (A): HA 4.142 4.142 3.999 0.143 RESID 68 (A): C 179.540 179.540 179.571 -0.031 RESID 68 (A): CA 55.450 55.450 54.921 0.529 RESID 68 (A): CB 18.220 18.220 18.637 -0.417 RESID 68 (A): H 8.604 8.604 8.517 0.087 RESID 69 (Y): HA 4.345 4.345 4.399 -0.054 RESID 69 (Y): CA 57.750 57.750 58.644 -0.894 RESID 69 (Y): CB 38.580 38.580 37.275 1.305 RESID 71 (A): HA 4.000 4.000 3.914 0.086 RESID 71 (A): C 179.540 179.540 180.120 -0.580 RESID 71 (A): CA 54.850 54.850 55.129 -0.279 RESID 71 (A): CB 19.650 19.650 18.052 1.597 RESID 72 (K): N 114.680 114.680 115.768 -1.088 RESID 72 (K): HA 3.904 3.904 4.051 -0.147 RESID 72 (K): C 177.120 177.120 177.609 -0.489 RESID 72 (K): CA 58.230 58.230 58.964 -0.734 RESID 72 (K): CB 32.340 32.340 32.574 -0.234 RESID 72 (K): H 7.080 7.080 8.162 -1.082 RESID 73 (H): N 113.498 113.498 114.606 -1.108 RESID 73 (H): HA 4.826 4.826 4.724 0.102 RESID 73 (H): C 173.660 173.660 174.198 -0.538 RESID 73 (H): CA 54.380 54.380 55.095 -0.715 RESID 73 (H): CB 30.350 30.350 31.679 -1.329 RESID 73 (H): H 7.250 7.250 7.958 -0.708 RESID 74 (C): N 123.830 123.830 121.250 2.580 RESID 74 (C): HA 4.150 4.150 4.157 -0.007 RESID 74 (C): C 176.480 176.480 174.085 2.395 RESID 74 (C): CA 60.250 60.250 57.652 2.598 RESID 74 (C): CB 29.930 29.930 27.639 2.291 RESID 74 (C): H 7.140 7.140 7.381 -0.241 RESID 75 (Q): N 128.740 128.740 127.786 0.954 RESID 75 (Q): HA 4.685 4.685 4.351 0.334 RESID 75 (Q): C 176.090 176.090 175.049 1.041 RESID 75 (Q): CA 54.900 54.900 55.185 -0.285 RESID 75 (Q): CB 29.840 29.840 27.475 2.365 RESID 75 (Q): H 9.088 9.088 8.599 0.489 RESID 76 (E): N 123.190 123.190 123.047 0.143 RESID 76 (E): HA 4.480 4.480 4.464 0.016 RESID 76 (E): C 177.030 177.030 174.608 2.422 RESID 76 (E): CA 56.210 56.210 56.098 0.112 RESID 76 (E): CB 30.660 30.660 32.077 -1.417 RESID 76 (E): H 8.390 8.390 7.898 0.492 RESID 77 (N): N 124.760 124.760 120.503 4.257 RESID 77 (N): HA 4.549 4.549 4.782 -0.233 RESID 77 (N): C 176.070 176.070 174.916 1.154 RESID 77 (N): CA 55.100 55.100 53.096 2.004 RESID 77 (N): CB 38.650 38.650 39.512 -0.862 RESID 77 (N): H 8.848 8.848 8.581 0.267 RESID 78 (K): N 120.810 120.810 121.460 -0.650 RESID 78 (K): HA 4.460 4.460 4.233 0.227 RESID 78 (K): C 175.230 175.230 175.988 -0.758 RESID 78 (K): CA 54.920 54.920 56.392 -1.472 RESID 78 (K): CB 31.020 31.020 33.477 -2.457 RESID 78 (K): H 8.636 8.636 7.823 0.813 RESID 80 (P): HA 4.710 4.710 4.531 0.179 RESID 80 (P): CA 62.850 62.850 63.204 -0.354 RESID 80 (P): CB 32.150 32.150 32.997 -0.847 RESID 81 (V): HA 3.578 3.578 4.392 -0.814 RESID 81 (V): CA 62.350 62.350 57.986 4.364 RESID 81 (V): CB 31.616 31.616 32.246 -0.630 RESID 82 (P): HA 4.850 4.850 3.958 0.892 RESID 82 (P): CA 63.350 63.350 62.421 0.929 RESID 82 (P): CB 32.050 32.050 32.160 -0.110 RESID 83 (F): HA 4.160 4.160 4.178 -0.018 RESID 83 (F): CA 58.950 58.950 59.079 -0.129 RESID 83 (F): CB 38.250 38.250 36.085 2.165 RESID 84 (C): HA 4.597 4.597 4.855 -0.258 RESID 84 (C): CA 56.750 56.750 55.779 0.971 RESID 84 (C): CB 30.150 30.150 30.198 -0.048 RESID 85 (L): N 119.930 119.930 120.541 -0.611 RESID 85 (L): HA 3.958 3.958 4.005 -0.047 RESID 85 (L): CA 59.350 59.350 57.494 1.856 RESID 85 (L): CB 38.180 38.180 39.794 -1.614 RESID 85 (L): H 8.220 8.220 8.347 -0.127 RESID 86 (N): N 115.750 115.750 116.110 -0.360 RESID 86 (N): HA 4.580 4.580 4.592 -0.012 RESID 86 (N): CA 51.860 51.860 54.821 -2.961 RESID 86 (N): CB 38.610 38.610 39.178 -0.568 RESID 86 (N): H 7.789 7.789 7.989 -0.200 RESID 87 (I): N 123.260 123.260 119.368 3.892 RESID 87 (I): HA 4.220 4.220 3.961 0.259 RESID 87 (I): CA 61.850 61.850 62.297 -0.447 RESID 87 (I): CB 41.330 41.330 38.411 2.919 RESID 87 (I): H 7.160 7.160 8.304 -1.144 RESID 88 (K): HA 4.450 4.450 4.384 0.066 RESID 88 (K): CA 54.530 54.530 55.728 -1.198 RESID 88 (K): CB 31.450 31.450 30.956 0.494 RESID 89 (Q): HA 4.450 4.450 4.514 -0.064 RESID 89 (Q): CA 56.210 56.210 54.711 1.499 RESID 89 (Q): CB 29.250 29.250 28.886 0.364 N HA C CA CB H RESID 3 (Q): 6.954 -0.062 0.276 0.547 0.673 0.411 RESID 4 (S): 1.273 0.148 -0.195 -4.361 1.388 -0.044 RESID 5 (P): ----- 0.024 1.940 0.604 0.105 ----- RESID 6 (G): 2.335 ----- 0.558 1.116 ----- 0.791 RESID 7 (D): -1.470 0.300 0.360 -2.586 0.237 0.035 RESID 8 (S): 2.835 0.108 -0.349 -1.188 0.166 -0.162 RESID 9 (R): 1.137 0.098 -0.982 -0.134 0.449 0.704 RESID 10 (R): 0.203 -0.045 -0.712 -0.860 0.090 -0.158 RESID 11 (L): 0.609 0.094 1.004 -0.756 0.407 -0.542 RESID 12 (S): 0.754 0.022 0.171 -0.893 0.601 0.448 RESID 13 (I): 0.826 -0.004 0.403 0.069 0.214 0.030 RESID 14 (Q): -0.766 0.146 0.679 -0.087 -0.541 -0.742 RESID 15 (R): 0.852 0.040 0.981 -0.059 0.072 0.125 RESID 16 (A): 0.023 -0.167 0.560 0.639 0.157 0.537 RESID 17 (I): -1.280 0.263 0.442 -0.989 -0.220 -0.301 RESID 18 (Q): -0.247 0.255 1.297 -0.223 -0.513 -0.614 RESID 19 (S): -0.051 0.158 0.141 -0.195 0.231 -0.179 RESID 20 (L): 1.063 0.074 -0.759 0.371 0.394 0.293 RESID 21 (V): 0.050 -0.074 1.245 -0.689 -0.143 -0.445 RESID 22 (H): -3.073 0.009 1.565 0.056 -1.779 -0.108 RESID 23 (A): 0.222 0.164 0.880 0.430 1.035 0.239 RESID 24 (A): -2.721 0.079 -1.381 -0.342 0.053 0.432 RESID 25 (Q): -4.691 0.326 -0.868 -2.115 0.600 -1.163 RESID 26 (C): 4.655 -0.336 3.426 2.583 0.955 -1.076 RESID 27 (R): 2.006 0.156 1.707 -0.205 1.323 0.396 RESID 28 (N): -1.103 0.094 0.832 -1.230 -1.203 -0.043 RESID 29 (A): 3.428 -0.012 1.226 0.131 -0.832 0.610 RESID 30 (N): -0.572 -0.003 0.036 0.014 1.167 -0.081 RESID 31 (C): 1.350 -0.179 3.044 1.048 0.941 -0.227 RESID 32 (S): 2.595 0.025 1.526 0.776 1.127 0.450 RESID 33 (L): 2.578 -0.432 2.405 2.555 -2.504 1.124 RESID 34 (P): ----- -0.142 0.476 -0.066 0.139 ----- RESID 35 (S): -0.924 -0.257 -1.509 -0.855 0.312 -0.222 RESID 36 (C): 2.123 -0.012 0.823 2.186 2.601 -0.572 RESID 37 (Q): -3.296 0.204 1.282 0.777 -0.414 -0.503 RESID 38 (K): -2.010 0.051 -0.050 0.187 0.406 -0.102 RESID 39 (M): -0.126 0.419 1.236 -1.136 0.436 0.700 RESID 40 (K): 1.237 -0.113 0.980 1.310 0.354 0.874 RESID 41 (R): 0.997 0.019 2.643 1.287 -0.241 -0.284 RESID 42 (V): 3.498 -0.233 0.647 2.111 -1.234 0.026 RESID 43 (V): -1.365 0.026 1.066 -0.282 -0.066 -0.056 RESID 44 (Q): 2.872 -0.062 0.904 0.430 -0.084 -0.206 RESID 45 (H): -1.086 -0.055 1.037 0.051 -2.784 0.083 RESID 46 (T): -5.107 -0.149 -0.896 -0.831 0.224 -0.510 RESID 47 (K): 0.545 -0.190 -1.092 0.144 -0.104 -0.324 RESID 48 (G): -2.610 ----- -0.151 -0.221 ----- -0.737 RESID 49 (C): 3.599 -0.368 3.578 2.028 -0.206 -0.637 RESID 50 (K): 7.141 0.114 1.018 0.359 -0.035 0.260 RESID 51 (R): 3.041 0.250 -0.362 0.520 3.029 0.126 RESID 52 (K): -1.025 0.503 -1.113 -2.021 0.508 0.208 RESID 53 (T): 5.464 -0.097 -0.305 -0.087 0.548 -0.330 RESID 54 (N): 0.536 0.333 0.059 -1.087 -0.498 0.474 RESID 55 (G): 2.406 ----- 0.930 0.981 ----- 0.406 RESID 56 (G): -0.631 ----- 0.154 0.339 ----- -0.174 RESID 57 (C): 0.526 -0.410 1.510 0.258 2.741 -0.026 RESID 58 (P): ----- -0.389 ----- 2.127 2.238 ----- RESID 59 (I): -1.813 -0.371 2.638 1.553 -0.401 -0.971 RESID 60 (C): 4.675 -0.083 0.939 3.467 2.110 0.602 RESID 61 (K): -3.133 -0.140 1.325 0.425 0.218 -0.205 RESID 62 (Q): -1.334 0.039 -0.097 0.295 0.222 -0.202 RESID 63 (L): -3.721 0.117 1.670 0.845 0.154 -0.712 RESID 64 (I): 0.351 -0.194 -0.010 -0.307 -0.103 -0.184 RESID 65 (A): 0.366 0.873 1.953 0.109 0.396 -0.643 RESID 66 (L): -4.941 0.116 0.242 0.077 -0.168 0.004 RESID 67 (A): 2.227 -0.078 0.480 0.545 1.001 -0.194 RESID 68 (A): -1.224 0.143 -0.031 0.529 -0.417 0.087 RESID 69 (Y): ----- -0.054 ----- -0.894 1.305 ----- RESID 71 (A): ----- 0.086 -0.580 -0.279 1.597 ----- RESID 72 (K): -1.088 -0.147 -0.489 -0.734 -0.234 -1.082 RESID 73 (H): -1.108 0.102 -0.538 -0.715 -1.329 -0.708 RESID 74 (C): 2.580 -0.007 2.395 2.598 2.291 -0.241 RESID 75 (Q): 0.954 0.334 1.041 -0.285 2.365 0.489 RESID 76 (E): 0.143 0.016 2.422 0.112 -1.417 0.492 RESID 77 (N): 4.257 -0.233 1.154 2.004 -0.862 0.267 RESID 78 (K): -0.650 0.227 -0.758 -1.472 -2.457 0.813 RESID 80 (P): ----- 0.179 ----- -0.354 -0.847 ----- RESID 81 (V): ----- -0.814 ----- 4.364 -0.630 ----- RESID 82 (P): ----- 0.892 ----- 0.929 -0.110 ----- RESID 83 (F): ----- -0.018 ----- -0.129 2.165 ----- RESID 84 (C): ----- -0.258 ----- 0.971 -0.048 ----- RESID 85 (L): -0.611 -0.047 ----- 1.856 -1.614 -0.127 RESID 86 (N): -0.360 -0.012 ----- -2.961 -0.568 -0.200 RESID 87 (I): 3.892 0.259 ----- -0.447 2.919 -1.144 RESID 88 (K): ----- 0.066 ----- -1.198 0.494 ----- RESID 89 (Q): ----- -0.064 ----- 1.499 0.364 ----- DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 73 Average Difference: -0.480 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 90 Average Difference: -0.030 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 74 Average Difference: -0.645 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 86 Average Difference: -0.141 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 82 Average Difference: -0.244 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 73 Average Difference: 0.064 +/- 0.510 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.301 0.114 RESID 2 (T): C 174.580 174.580 174.683 -0.103 RESID 2 (T): CA 62.450 62.450 62.916 -0.466 RESID 2 (T): CB 70.050 70.050 69.278 0.772 RESID 3 (Q): N 123.423 123.423 118.295 5.128 RESID 3 (Q): HA 4.480 4.480 4.571 -0.091 RESID 3 (Q): C 176.040 176.040 173.934 2.106 RESID 3 (Q): CA 55.950 55.950 54.659 1.291 RESID 3 (Q): CB 30.550 30.550 32.824 -2.274 RESID 3 (Q): H 8.536 8.536 7.788 0.748 RESID 4 (S): N 119.390 119.390 115.837 3.553 RESID 4 (S): HA 4.834 4.834 4.959 -0.125 RESID 4 (S): C 173.640 173.640 173.016 0.624 RESID 4 (S): CA 56.250 56.250 56.306 -0.056 RESID 4 (S): CB 63.400 63.400 63.515 -0.115 RESID 4 (S): H 8.150 8.150 8.425 -0.275 RESID 5 (P): HA 4.480 4.480 4.355 0.125 RESID 5 (P): C 178.180 178.180 176.172 2.008 RESID 5 (P): CA 64.040 64.040 64.026 0.014 RESID 5 (P): CB 32.120 32.120 32.065 0.055 RESID 6 (G): N 108.600 108.600 105.892 2.708 RESID 6 (G): C 174.930 174.930 174.284 0.646 RESID 6 (G): CA 45.750 45.750 44.586 1.164 RESID 6 (G): H 8.470 8.470 7.572 0.898 RESID 7 (D): N 121.260 121.260 122.752 -1.492 RESID 7 (D): HA 4.660 4.660 4.381 0.279 RESID 7 (D): C 177.580 177.580 177.636 -0.056 RESID 7 (D): CA 55.200 55.200 57.300 -2.100 RESID 7 (D): CB 41.400 41.400 40.777 0.623 RESID 7 (D): H 8.130 8.130 8.768 -0.638 RESID 8 (S): N 116.818 116.818 113.598 3.220 RESID 8 (S): HA 4.340 4.340 4.110 0.230 RESID 8 (S): C 176.310 176.310 176.506 -0.196 RESID 8 (S): CA 60.050 60.050 61.561 -1.511 RESID 8 (S): CB 63.190 63.190 62.708 0.482 RESID 8 (S): H 8.372 8.372 8.488 -0.116 RESID 9 (R): N 123.150 123.150 122.196 0.954 RESID 9 (R): HA 4.260 4.260 4.042 0.218 RESID 9 (R): C 177.710 177.710 178.239 -0.529 RESID 9 (R): CA 58.050 58.050 58.601 -0.551 RESID 9 (R): CB 30.350 30.350 29.764 0.586 RESID 9 (R): H 8.308 8.308 7.633 0.675 RESID 10 (R): N 119.940 119.940 119.619 0.321 RESID 10 (R): HA 4.110 4.110 3.983 0.127 RESID 10 (R): C 178.180 178.180 178.789 -0.609 RESID 10 (R): CA 58.420 58.420 59.513 -1.093 RESID 10 (R): CB 30.260 30.260 30.050 0.209 RESID 10 (R): H 8.075 8.075 7.693 0.382 RESID 11 (L): N 121.060 121.060 120.040 1.020 RESID 11 (L): HA 4.225 4.225 3.881 0.344 RESID 11 (L): C 179.950 179.950 179.074 0.876 RESID 11 (L): CA 57.450 57.450 58.296 -0.846 RESID 11 (L): CB 41.910 41.910 41.518 0.392 RESID 11 (L): H 8.160 8.160 8.723 -0.563 RESID 12 (S): N 116.470 116.470 114.306 2.164 RESID 12 (S): HA 4.317 4.317 4.194 0.123 RESID 12 (S): C 176.960 176.960 176.522 0.438 RESID 12 (S): CA 60.760 60.760 61.866 -1.106 RESID 12 (S): CB 63.350 63.350 62.921 0.429 RESID 12 (S): H 8.179 8.179 8.299 -0.120 RESID 13 (I): N 123.740 123.740 120.274 3.466 RESID 13 (I): HA 3.690 3.690 3.741 -0.051 RESID 13 (I): C 177.660 177.660 177.583 0.077 RESID 13 (I): CA 64.930 64.930 63.924 1.006 RESID 13 (I): CB 37.650 37.650 37.139 0.511 RESID 13 (I): H 8.130 8.130 7.548 0.582 RESID 14 (Q): N 119.220 119.220 121.105 -1.885 RESID 14 (Q): HA 4.040 4.040 3.832 0.208 RESID 14 (Q): C 179.490 179.490 178.764 0.726 RESID 14 (Q): CA 59.750 59.750 59.946 -0.196 RESID 14 (Q): CB 27.730 27.730 28.383 -0.653 RESID 14 (Q): H 8.113 8.113 8.945 -0.832 RESID 15 (R): N 119.160 119.160 118.139 1.021 RESID 15 (R): HA 4.150 4.150 4.059 0.091 RESID 15 (R): C 179.460 179.460 178.281 1.179 RESID 15 (R): CA 59.150 59.150 59.204 -0.054 RESID 15 (R): CB 30.090 30.090 29.968 0.122 RESID 15 (R): H 8.200 8.200 8.485 -0.285 RESID 16 (A): N 124.140 124.140 124.239 -0.099 RESID 16 (A): HA 3.990 3.990 4.149 -0.159 RESID 16 (A): C 180.230 180.230 179.827 0.403 RESID 16 (A): CA 55.550 55.550 54.910 0.640 RESID 16 (A): CB 18.750 18.750 18.491 0.259 RESID 16 (A): H 8.071 8.071 7.509 0.562 RESID 17 (I): N 118.180 118.180 119.875 -1.695 RESID 17 (I): HA 3.712 3.712 3.401 0.311 RESID 17 (I): C 178.210 178.210 177.841 0.369 RESID 17 (I): CA 64.870 64.870 66.088 -1.218 RESID 17 (I): CB 37.640 37.640 37.735 -0.095 RESID 17 (I): H 8.534 8.534 8.778 -0.244 RESID 18 (Q): N 118.960 118.960 118.931 0.029 RESID 18 (Q): HA 4.134 4.134 3.854 0.280 RESID 18 (Q): C 180.050 180.050 178.750 1.300 RESID 18 (Q): CA 59.340 59.340 59.564 -0.224 RESID 18 (Q): CB 28.030 28.030 28.500 -0.470 RESID 18 (Q): H 8.200 8.200 8.805 -0.605 RESID 19 (S): N 116.320 116.320 116.484 -0.164 RESID 19 (S): HA 4.388 4.388 4.167 0.221 RESID 19 (S): C 176.460 176.460 176.305 0.155 RESID 19 (S): CA 62.250 62.250 62.556 -0.306 RESID 19 (S): CB 63.270 63.270 63.067 0.203 RESID 19 (S): H 8.190 8.190 8.359 -0.169 RESID 20 (L): N 125.540 125.540 124.238 1.302 RESID 20 (L): HA 4.075 4.075 3.999 0.076 RESID 20 (L): C 177.640 177.640 178.483 -0.843 RESID 20 (L): CA 58.750 58.750 58.488 0.262 RESID 20 (L): CB 42.390 42.390 41.925 0.465 RESID 20 (L): H 8.290 8.290 8.257 0.033 RESID 21 (V): N 118.690 118.690 118.303 0.387 RESID 21 (V): HA 3.356 3.356 3.542 -0.186 RESID 21 (V): C 178.770 178.770 178.011 0.759 RESID 21 (V): CA 66.850 66.850 67.161 -0.311 RESID 21 (V): CB 31.450 31.450 31.285 0.165 RESID 21 (V): H 8.532 8.532 8.937 -0.405 RESID 22 (H): N 116.230 116.230 119.771 -3.541 RESID 22 (H): HA 4.230 4.230 4.253 -0.023 RESID 22 (H): C 178.420 178.420 176.910 1.510 RESID 22 (H): CA 59.980 59.980 60.180 -0.200 RESID 22 (H): CB 27.830 27.830 29.940 -2.110 RESID 22 (H): H 7.980 7.980 8.087 -0.107 RESID 23 (A): N 121.520 121.520 120.690 0.830 RESID 23 (A): HA 4.225 4.225 4.256 -0.031 RESID 23 (A): C 179.540 179.540 179.361 0.179 RESID 23 (A): CA 55.250 55.250 54.465 0.785 RESID 23 (A): CB 19.550 19.550 18.341 1.209 RESID 23 (A): H 8.640 8.640 8.668 -0.028 RESID 24 (A): N 116.860 116.860 121.404 -4.544 RESID 24 (A): HA 4.100 4.100 4.064 0.036 RESID 24 (A): C 178.130 178.130 179.027 -0.897 RESID 24 (A): CA 54.090 54.090 54.430 -0.340 RESID 24 (A): CB 18.750 18.750 18.751 -0.001 RESID 24 (A): H 8.260 8.260 8.112 0.148 RESID 25 (Q): N 112.450 112.450 117.698 -5.248 RESID 25 (Q): HA 4.495 4.495 4.201 0.294 RESID 25 (Q): C 174.940 174.940 176.097 -1.157 RESID 25 (Q): CA 54.650 54.650 57.016 -2.366 RESID 25 (Q): CB 30.650 30.650 30.531 0.119 RESID 25 (Q): H 7.260 7.260 8.007 -0.747 RESID 26 (C): N 124.510 124.510 119.838 4.672 RESID 26 (C): HA 3.915 3.915 4.302 -0.387 RESID 26 (C): C 176.690 176.690 173.477 3.213 RESID 26 (C): CA 60.980 60.980 58.453 2.527 RESID 26 (C): CB 29.350 29.350 28.353 0.997 RESID 26 (C): H 7.365 7.365 8.357 -0.992 RESID 27 (R): N 129.870 129.870 127.154 2.716 RESID 27 (R): HA 4.635 4.635 4.474 0.161 RESID 27 (R): C 175.660 175.660 173.986 1.674 RESID 27 (R): CA 54.550 54.550 55.129 -0.579 RESID 27 (R): CB 30.350 30.350 28.896 1.454 RESID 27 (R): H 8.880 8.880 8.331 0.549 RESID 28 (N): N 120.810 120.810 122.332 -1.522 RESID 28 (N): HA 4.870 4.870 4.819 0.051 RESID 28 (N): C 176.120 176.120 174.912 1.208 RESID 28 (N): CA 51.930 51.930 53.267 -1.337 RESID 28 (N): CB 39.060 39.060 40.248 -1.188 RESID 28 (N): H 7.980 7.980 8.174 -0.194 RESID 29 (A): N 130.470 130.470 126.928 3.542 RESID 29 (A): HA 4.133 4.133 4.228 -0.095 RESID 29 (A): C 178.380 178.380 176.926 1.454 RESID 29 (A): CA 54.290 54.290 53.886 0.404 RESID 29 (A): CB 18.370 18.370 19.145 -0.775 RESID 29 (A): H 9.134 9.134 8.603 0.531 RESID 30 (N): N 114.590 114.590 114.231 0.359 RESID 30 (N): HA 4.875 4.875 4.940 -0.065 RESID 30 (N): C 174.530 174.530 174.418 0.112 RESID 30 (N): CA 51.930 51.930 51.867 0.063 RESID 30 (N): CB 38.910 38.910 39.087 -0.177 RESID 30 (N): H 8.114 8.114 7.983 0.131 RESID 31 (C): N 123.270 123.270 122.155 1.115 RESID 31 (C): HA 4.050 4.050 4.280 -0.230 RESID 31 (C): C 177.170 177.170 174.488 2.682 RESID 31 (C): CA 61.880 61.880 60.297 1.583 RESID 31 (C): CB 30.010 30.010 28.826 1.184 RESID 31 (C): H 7.210 7.210 7.389 -0.179 RESID 32 (S): N 124.300 124.300 122.621 1.679 RESID 32 (S): HA 4.609 4.609 4.613 -0.004 RESID 32 (S): C 175.020 175.020 173.132 1.888 RESID 32 (S): CA 58.010 58.010 57.603 0.407 RESID 32 (S): CB 64.120 64.120 62.507 1.613 RESID 32 (S): H 8.767 8.767 8.492 0.275 RESID 33 (L): N 128.860 128.860 128.916 -0.056 RESID 33 (L): HA 4.538 4.538 4.847 -0.309 RESID 33 (L): C 177.230 177.230 175.232 1.998 RESID 33 (L): CA 54.450 54.450 52.301 2.149 RESID 33 (L): CB 40.970 40.970 42.727 -1.757 RESID 33 (L): H 8.546 8.546 7.842 0.704 RESID 34 (P): HA 4.370 4.370 4.187 0.183 RESID 34 (P): C 178.640 178.640 178.135 0.505 RESID 34 (P): CA 65.530 65.530 65.556 -0.026 RESID 34 (P): CB 31.970 31.970 31.899 0.070 RESID 35 (S): N 111.940 111.940 114.374 -2.434 RESID 35 (S): HA 4.127 4.127 4.254 -0.127 RESID 35 (S): C 174.750 174.750 176.164 -1.414 RESID 35 (S): CA 60.100 60.100 62.207 -2.107 RESID 35 (S): CB 62.910 62.910 62.589 0.321 RESID 35 (S): H 8.350 8.350 8.352 -0.002 RESID 36 (C): N 125.790 125.790 122.183 3.607 RESID 36 (C): HA 4.215 4.215 4.155 0.060 RESID 36 (C): C 177.070 177.070 176.208 0.862 RESID 36 (C): CA 63.900 63.900 62.165 1.735 RESID 36 (C): CB 29.650 29.650 27.486 2.164 RESID 36 (C): H 7.490 7.490 8.300 -0.810 RESID 37 (Q): N 115.860 115.860 118.912 -3.052 RESID 37 (Q): HA 4.010 4.010 3.821 0.189 RESID 37 (Q): C 179.690 179.690 178.289 1.401 RESID 37 (Q): CA 59.980 59.980 59.146 0.834 RESID 37 (Q): CB 27.820 27.820 28.260 -0.440 RESID 37 (Q): H 8.170 8.170 8.469 -0.299 RESID 38 (K): N 117.470 117.470 119.754 -2.284 RESID 38 (K): HA 4.060 4.060 3.995 0.065 RESID 38 (K): C 179.230 179.230 179.337 -0.107 RESID 38 (K): CA 59.450 59.450 59.271 0.179 RESID 38 (K): CB 32.650 32.650 32.190 0.460 RESID 38 (K): H 7.920 7.920 7.993 -0.073 RESID 39 (M): N 118.050 118.050 117.838 0.212 RESID 39 (M): HA 4.559 4.559 4.171 0.388 RESID 39 (M): C 179.720 179.720 178.511 1.209 RESID 39 (M): CA 57.250 57.250 58.209 -0.959 RESID 39 (M): CB 32.550 32.550 32.178 0.372 RESID 39 (M): H 8.370 8.370 7.684 0.686 RESID 40 (K): N 121.630 121.630 120.693 0.937 RESID 40 (K): HA 3.840 3.840 4.080 -0.240 RESID 40 (K): C 180.150 180.150 179.243 0.907 RESID 40 (K): CA 61.520 61.520 60.003 1.517 RESID 40 (K): CB 32.620 32.620 32.281 0.339 RESID 40 (K): H 9.490 9.490 8.571 0.919 RESID 41 (R): N 118.300 118.300 118.303 -0.003 RESID 41 (R): HA 4.180 4.180 4.166 0.014 RESID 41 (R): C 180.080 180.080 178.221 1.859 RESID 41 (R): CA 59.750 59.750 58.772 0.978 RESID 41 (R): CB 30.010 30.010 30.188 -0.178 RESID 41 (R): H 7.610 7.610 8.157 -0.547 RESID 42 (V): N 121.750 121.750 120.317 1.433 RESID 42 (V): HA 3.745 3.745 3.915 -0.170 RESID 42 (V): C 178.130 178.130 177.396 0.734 RESID 42 (V): CA 66.760 66.760 65.532 1.228 RESID 42 (V): CB 31.520 31.520 32.562 -1.042 RESID 42 (V): H 7.760 7.760 7.684 0.076 RESID 43 (V): N 120.580 120.580 121.803 -1.223 RESID 43 (V): HA 3.531 3.531 3.499 0.032 RESID 43 (V): C 179.310 179.310 178.121 1.189 RESID 43 (V): CA 67.120 67.120 67.215 -0.094 RESID 43 (V): CB 31.510 31.510 31.481 0.029 RESID 43 (V): H 8.500 8.500 8.422 0.078 RESID 44 (Q): N 119.280 119.280 116.379 2.901 RESID 44 (Q): HA 4.010 4.010 4.042 -0.032 RESID 44 (Q): C 179.330 179.330 178.409 0.921 RESID 44 (Q): CA 59.060 59.060 58.618 0.442 RESID 44 (Q): CB 28.030 28.030 27.996 0.034 RESID 44 (Q): H 8.400 8.400 8.588 -0.188 RESID 45 (H): N 119.160 119.160 119.379 -0.219 RESID 45 (H): HA 4.283 4.283 4.354 -0.071 RESID 45 (H): C 178.250 178.250 177.073 1.177 RESID 45 (H): CA 59.950 59.950 59.786 0.164 RESID 45 (H): CB 27.150 27.150 30.049 -2.899 RESID 45 (H): H 8.190 8.190 7.936 0.254 RESID 46 (T): N 111.110 111.110 114.324 -3.214 RESID 46 (T): HA 3.859 3.859 4.087 -0.228 RESID 46 (T): C 176.350 176.350 177.379 -1.029 RESID 46 (T): CA 65.670 65.670 66.275 -0.605 RESID 46 (T): CB 69.190 69.190 68.889 0.300 RESID 46 (T): H 7.980 7.980 8.311 -0.331 RESID 47 (K): N 120.510 120.510 119.517 0.993 RESID 47 (K): HA 4.090 4.090 4.131 -0.041 RESID 47 (K): C 178.150 178.150 178.824 -0.674 RESID 47 (K): CA 58.750 58.750 58.754 -0.004 RESID 47 (K): CB 32.360 32.360 32.393 -0.033 RESID 47 (K): H 7.410 7.410 7.657 -0.247 RESID 48 (G): N 104.210 104.210 105.148 -0.938 RESID 48 (G): C 174.220 174.220 174.638 -0.418 RESID 48 (G): CA 44.753 44.753 44.880 -0.128 RESID 48 (G): H 7.180 7.180 7.775 -0.595 RESID 49 (C): N 123.560 123.560 119.757 3.803 RESID 49 (C): HA 4.010 4.010 4.411 -0.401 RESID 49 (C): C 177.230 177.230 174.225 3.005 RESID 49 (C): CA 61.230 61.230 58.523 2.707 RESID 49 (C): CB 29.850 29.850 28.903 0.947 RESID 49 (C): H 6.981 6.981 7.914 -0.933 RESID 50 (K): N 128.350 128.350 122.558 5.792 RESID 50 (K): HA 4.524 4.524 4.292 0.232 RESID 50 (K): C 178.040 178.040 177.424 0.616 RESID 50 (K): CA 56.750 56.750 57.966 -1.216 RESID 50 (K): CB 32.950 32.950 32.766 0.184 RESID 50 (K): H 8.999 8.999 8.756 0.243 RESID 51 (R): N 122.550 122.550 118.858 3.692 RESID 51 (R): HA 4.428 4.428 4.207 0.221 RESID 51 (R): C 177.410 177.410 178.381 -0.971 RESID 51 (R): CA 57.750 57.750 57.282 0.468 RESID 51 (R): CB 31.860 31.860 28.773 3.087 RESID 51 (R): H 8.558 8.558 8.389 0.169 RESID 52 (K): N 119.040 119.040 120.575 -1.535 RESID 52 (K): HA 4.534 4.534 4.041 0.493 RESID 52 (K): C 177.610 177.610 178.241 -0.631 RESID 52 (K): CA 57.970 57.970 60.085 -2.115 RESID 52 (K): CB 32.350 32.350 31.879 0.471 RESID 52 (K): H 8.490 8.490 8.327 0.163 RESID 53 (T): N 113.034 113.034 106.900 6.134 RESID 53 (T): HA 4.160 4.160 4.366 -0.206 RESID 53 (T): C 175.610 175.610 176.750 -1.140 RESID 53 (T): CA 64.050 64.050 63.306 0.744 RESID 53 (T): CB 69.120 69.120 68.989 0.131 RESID 53 (T): H 7.760 7.760 8.130 -0.370 RESID 54 (N): N 119.860 119.860 122.056 -2.196 RESID 54 (N): HA 4.920 4.920 4.599 0.321 RESID 54 (N): C 176.330 176.330 176.586 -0.256 RESID 54 (N): CA 53.720 53.720 54.941 -1.221 RESID 54 (N): CB 38.350 38.350 38.556 -0.206 RESID 54 (N): H 8.290 8.290 7.978 0.312 RESID 55 (G): N 107.570 107.570 103.853 3.717 RESID 55 (G): C 175.660 175.660 174.579 1.081 RESID 55 (G): CA 45.938 45.938 44.281 1.657 RESID 55 (G): H 8.006 8.006 7.782 0.224 RESID 56 (G): N 107.290 107.290 109.264 -1.974 RESID 56 (G): C 173.710 173.710 174.813 -1.103 RESID 56 (G): CA 45.570 45.570 44.996 0.574 RESID 56 (G): H 7.840 7.840 7.533 0.307 RESID 57 (C): N 122.730 122.730 119.909 2.821 RESID 57 (C): HA 4.505 4.505 4.720 -0.215 RESID 57 (C): C 175.090 175.090 173.704 1.386 RESID 57 (C): CA 55.950 55.950 56.169 -0.219 RESID 57 (C): CB 30.760 30.760 29.149 1.611 RESID 57 (C): H 8.048 8.048 7.767 0.281 RESID 58 (P): HA 4.338 4.338 4.513 -0.175 RESID 58 (P): CA 65.050 65.050 62.116 2.934 RESID 58 (P): CB 32.620 32.620 32.869 -0.249 RESID 59 (I): N 121.256 121.256 117.562 3.694 RESID 59 (I): HA 3.818 3.818 3.779 0.039 RESID 59 (I): C 178.820 178.820 176.344 2.476 RESID 59 (I): CA 64.590 64.590 63.157 1.433 RESID 59 (I): CB 38.890 38.890 37.648 1.242 RESID 59 (I): H 7.900 7.900 8.612 -0.712 RESID 60 (C): N 123.970 123.970 116.485 7.485 RESID 60 (C): HA 4.117 4.117 4.214 -0.097 RESID 60 (C): C 178.110 178.110 176.343 1.767 RESID 60 (C): CA 66.090 66.090 61.975 4.115 RESID 60 (C): CB 29.150 29.150 28.669 0.481 RESID 60 (C): H 8.914 8.914 8.267 0.647 RESID 61 (K): N 117.210 117.210 120.788 -3.578 RESID 61 (K): HA 3.910 3.910 3.992 -0.082 RESID 61 (K): C 179.460 179.460 178.410 1.050 RESID 61 (K): CA 59.970 59.970 59.928 0.042 RESID 61 (K): CB 32.650 32.650 32.346 0.304 RESID 61 (K): H 8.090 8.090 8.538 -0.448 RESID 62 (Q): N 117.780 117.780 116.585 1.195 RESID 62 (Q): HA 4.203 4.203 4.202 0.001 RESID 62 (Q): C 178.564 178.564 178.152 0.412 RESID 62 (Q): CA 58.450 58.450 58.528 -0.078 RESID 62 (Q): CB 29.140 29.140 28.011 1.129 RESID 62 (Q): H 7.360 7.360 8.393 -1.033 RESID 63 (L): N 119.930 119.930 121.958 -2.028 RESID 63 (L): HA 4.218 4.218 4.240 -0.022 RESID 63 (L): C 179.440 179.440 177.799 1.641 RESID 63 (L): CA 58.550 58.550 57.310 1.240 RESID 63 (L): CB 41.910 41.910 41.782 0.128 RESID 63 (L): H 8.075 8.075 7.551 0.524 RESID 64 (I): N 120.280 120.280 120.626 -0.346 RESID 64 (I): HA 3.600 3.600 3.617 -0.017 RESID 64 (I): C 177.950 177.950 178.102 -0.152 RESID 64 (I): CA 65.250 65.250 65.840 -0.590 RESID 64 (I): CB 37.320 37.320 37.416 -0.097 RESID 64 (I): H 8.466 8.466 8.630 -0.164 RESID 65 (A): N 122.590 122.590 121.951 0.639 RESID 65 (A): HA 4.185 4.185 3.762 0.423 RESID 65 (A): C 181.010 181.010 179.369 1.641 RESID 65 (A): CA 55.220 55.220 55.274 -0.054 RESID 65 (A): CB 18.450 18.450 18.202 0.248 RESID 65 (A): H 7.496 7.496 8.428 -0.932 RESID 66 (L): N 115.599 115.599 120.631 -5.032 RESID 66 (L): HA 4.100 4.100 4.062 0.038 RESID 66 (L): C 179.380 179.380 179.022 0.358 RESID 66 (L): CA 57.930 57.930 57.673 0.257 RESID 66 (L): CB 41.410 41.410 41.619 -0.209 RESID 66 (L): H 8.139 8.139 7.719 0.420 RESID 67 (A): N 122.670 122.670 120.671 1.999 RESID 67 (A): HA 3.958 3.958 3.925 0.033 RESID 67 (A): C 180.060 180.060 179.337 0.723 RESID 67 (A): CA 55.750 55.750 55.369 0.381 RESID 67 (A): CB 19.220 19.220 18.162 1.058 RESID 67 (A): H 8.770 8.770 8.965 -0.195 RESID 68 (A): N 120.580 120.580 121.454 -0.874 RESID 68 (A): HA 4.142 4.142 4.238 -0.096 RESID 68 (A): C 179.540 179.540 179.788 -0.248 RESID 68 (A): CA 55.450 55.450 54.752 0.698 RESID 68 (A): CB 18.220 18.220 18.636 -0.416 RESID 68 (A): H 8.604 8.604 8.249 0.355 RESID 69 (Y): HA 4.345 4.345 4.404 -0.059 RESID 69 (Y): CA 57.750 57.750 59.193 -1.443 RESID 69 (Y): CB 38.580 38.580 37.688 0.893 RESID 71 (A): HA 4.000 4.000 3.827 0.173 RESID 71 (A): C 179.540 179.540 179.250 0.290 RESID 71 (A): CA 54.850 54.850 55.444 -0.594 RESID 71 (A): CB 19.650 19.650 18.084 1.566 RESID 72 (K): N 114.680 114.680 115.015 -0.335 RESID 72 (K): HA 3.904 3.904 4.005 -0.101 RESID 72 (K): C 177.120 177.120 178.688 -1.568 RESID 72 (K): CA 58.230 58.230 59.375 -1.145 RESID 72 (K): CB 32.340 32.340 32.594 -0.254 RESID 72 (K): H 7.080 7.080 8.099 -1.019 RESID 73 (H): N 113.498 113.498 115.839 -2.341 RESID 73 (H): HA 4.826 4.826 4.600 0.226 RESID 73 (H): C 173.660 173.660 175.118 -1.458 RESID 73 (H): CA 54.380 54.380 57.169 -2.789 RESID 73 (H): CB 30.350 30.350 32.388 -2.038 RESID 73 (H): H 7.250 7.250 7.984 -0.734 RESID 74 (C): N 123.830 123.830 122.060 1.770 RESID 74 (C): HA 4.150 4.150 4.049 0.101 RESID 74 (C): C 176.480 176.480 174.298 2.182 RESID 74 (C): CA 60.250 60.250 60.073 0.177 RESID 74 (C): CB 29.930 29.930 27.353 2.577 RESID 74 (C): H 7.140 7.140 7.982 -0.842 RESID 75 (Q): N 128.740 128.740 127.160 1.580 RESID 75 (Q): HA 4.685 4.685 4.311 0.374 RESID 75 (Q): C 176.090 176.090 175.132 0.958 RESID 75 (Q): CA 54.900 54.900 55.077 -0.177 RESID 75 (Q): CB 29.840 29.840 27.244 2.596 RESID 75 (Q): H 9.088 9.088 8.480 0.608 RESID 76 (E): N 123.190 123.190 123.975 -0.785 RESID 76 (E): HA 4.480 4.480 4.463 0.017 RESID 76 (E): C 177.030 177.030 174.678 2.352 RESID 76 (E): CA 56.210 56.210 55.900 0.310 RESID 76 (E): CB 30.660 30.660 32.642 -1.982 RESID 76 (E): H 8.390 8.390 7.905 0.485 RESID 77 (N): N 124.760 124.760 121.386 3.374 RESID 77 (N): HA 4.549 4.549 4.827 -0.278 RESID 77 (N): C 176.070 176.070 175.697 0.373 RESID 77 (N): CA 55.100 55.100 52.979 2.121 RESID 77 (N): CB 38.650 38.650 39.176 -0.526 RESID 77 (N): H 8.848 8.848 8.671 0.177 RESID 78 (K): N 120.810 120.810 120.427 0.383 RESID 78 (K): HA 4.460 4.460 4.188 0.272 RESID 78 (K): C 175.230 175.230 176.357 -1.127 RESID 78 (K): CA 54.920 54.920 58.646 -3.726 RESID 78 (K): CB 31.020 31.020 32.789 -1.769 RESID 78 (K): H 8.636 8.636 7.816 0.820 RESID 80 (P): HA 4.710 4.710 4.319 0.391 RESID 80 (P): CA 62.850 62.850 64.031 -1.181 RESID 80 (P): CB 32.150 32.150 32.124 0.026 RESID 81 (V): HA 3.578 3.578 4.269 -0.691 RESID 81 (V): CA 62.350 62.350 58.246 4.104 RESID 81 (V): CB 31.616 31.616 32.121 -0.505 RESID 82 (P): HA 4.850 4.850 3.964 0.886 RESID 82 (P): CA 63.350 63.350 62.258 1.092 RESID 82 (P): CB 32.050 32.050 32.210 -0.160 RESID 83 (F): HA 4.160 4.160 4.274 -0.115 RESID 83 (F): CA 58.950 58.950 58.900 0.050 RESID 83 (F): CB 38.250 38.250 36.816 1.435 RESID 84 (C): HA 4.597 4.597 4.833 -0.236 RESID 84 (C): CA 56.750 56.750 55.787 0.963 RESID 84 (C): CB 30.150 30.150 30.201 -0.051 RESID 85 (L): N 119.930 119.930 119.437 0.493 RESID 85 (L): HA 3.958 3.958 4.112 -0.154 RESID 85 (L): CA 59.350 59.350 57.075 2.276 RESID 85 (L): CB 38.180 38.180 38.956 -0.776 RESID 85 (L): H 8.220 8.220 8.398 -0.178 RESID 86 (N): N 115.750 115.750 116.379 -0.629 RESID 86 (N): HA 4.580 4.580 4.789 -0.209 RESID 86 (N): CA 51.860 51.860 54.162 -2.302 RESID 86 (N): CB 38.610 38.610 40.526 -1.916 RESID 86 (N): H 7.789 7.789 8.258 -0.469 RESID 87 (I): N 123.260 123.260 118.169 5.091 RESID 87 (I): HA 4.220 4.220 4.021 0.199 RESID 87 (I): CA 61.850 61.850 61.780 0.070 RESID 87 (I): CB 41.330 41.330 37.618 3.712 RESID 87 (I): H 7.160 7.160 8.619 -1.459 RESID 88 (K): HA 4.450 4.450 4.375 0.075 RESID 88 (K): CA 54.530 54.530 55.353 -0.823 RESID 88 (K): CB 31.450 31.450 30.585 0.865 RESID 89 (Q): HA 4.450 4.450 4.509 -0.059 RESID 89 (Q): CA 56.210 56.210 54.812 1.398 RESID 89 (Q): CB 29.250 29.250 30.231 -0.981 N HA C CA CB H RESID 3 (Q): 5.128 -0.091 2.106 1.291 -2.274 0.748 RESID 4 (S): 3.553 -0.125 0.624 -0.056 -0.115 -0.275 RESID 5 (P): ----- 0.125 2.008 0.014 0.055 ----- RESID 6 (G): 2.708 ----- 0.646 1.164 ----- 0.898 RESID 7 (D): -1.492 0.279 -0.056 -2.100 0.623 -0.638 RESID 8 (S): 3.220 0.230 -0.196 -1.511 0.482 -0.116 RESID 9 (R): 0.954 0.218 -0.529 -0.551 0.586 0.675 RESID 10 (R): 0.321 0.127 -0.609 -1.093 0.209 0.382 RESID 11 (L): 1.020 0.344 0.876 -0.846 0.392 -0.563 RESID 12 (S): 2.164 0.123 0.438 -1.106 0.429 -0.120 RESID 13 (I): 3.466 -0.051 0.077 1.006 0.511 0.582 RESID 14 (Q): -1.885 0.208 0.726 -0.196 -0.653 -0.832 RESID 15 (R): 1.021 0.091 1.179 -0.054 0.122 -0.285 RESID 16 (A): -0.099 -0.159 0.403 0.640 0.259 0.562 RESID 17 (I): -1.695 0.311 0.369 -1.218 -0.095 -0.244 RESID 18 (Q): 0.029 0.280 1.300 -0.224 -0.470 -0.605 RESID 19 (S): -0.164 0.221 0.155 -0.306 0.203 -0.169 RESID 20 (L): 1.302 0.076 -0.843 0.262 0.465 0.033 RESID 21 (V): 0.387 -0.186 0.759 -0.311 0.165 -0.405 RESID 22 (H): -3.541 -0.023 1.510 -0.200 -2.110 -0.107 RESID 23 (A): 0.830 -0.031 0.179 0.785 1.209 -0.028 RESID 24 (A): -4.544 0.036 -0.897 -0.340 -0.001 0.148 RESID 25 (Q): -5.248 0.294 -1.157 -2.366 0.119 -0.747 RESID 26 (C): 4.672 -0.387 3.213 2.527 0.997 -0.992 RESID 27 (R): 2.716 0.161 1.674 -0.579 1.454 0.549 RESID 28 (N): -1.522 0.051 1.208 -1.337 -1.188 -0.194 RESID 29 (A): 3.542 -0.095 1.454 0.404 -0.775 0.531 RESID 30 (N): 0.359 -0.065 0.112 0.063 -0.177 0.131 RESID 31 (C): 1.115 -0.230 2.682 1.583 1.184 -0.179 RESID 32 (S): 1.679 -0.004 1.888 0.407 1.613 0.275 RESID 33 (L): -0.056 -0.309 1.998 2.149 -1.757 0.704 RESID 34 (P): ----- 0.183 0.505 -0.026 0.070 ----- RESID 35 (S): -2.434 -0.127 -1.414 -2.107 0.321 -0.002 RESID 36 (C): 3.607 0.060 0.862 1.735 2.164 -0.810 RESID 37 (Q): -3.052 0.189 1.401 0.834 -0.440 -0.299 RESID 38 (K): -2.284 0.065 -0.107 0.179 0.460 -0.073 RESID 39 (M): 0.212 0.388 1.209 -0.959 0.372 0.686 RESID 40 (K): 0.937 -0.240 0.907 1.517 0.339 0.919 RESID 41 (R): -0.003 0.014 1.859 0.978 -0.178 -0.547 RESID 42 (V): 1.433 -0.170 0.734 1.228 -1.042 0.076 RESID 43 (V): -1.223 0.032 1.189 -0.094 0.029 0.078 RESID 44 (Q): 2.901 -0.032 0.921 0.442 0.034 -0.188 RESID 45 (H): -0.219 -0.071 1.177 0.164 -2.899 0.254 RESID 46 (T): -3.214 -0.228 -1.029 -0.605 0.300 -0.331 RESID 47 (K): 0.993 -0.041 -0.674 -0.004 -0.033 -0.247 RESID 48 (G): -0.938 ----- -0.418 -0.128 ----- -0.595 RESID 49 (C): 3.803 -0.401 3.005 2.707 0.947 -0.933 RESID 50 (K): 5.792 0.232 0.616 -1.216 0.184 0.243 RESID 51 (R): 3.692 0.221 -0.971 0.468 3.087 0.169 RESID 52 (K): -1.535 0.493 -0.631 -2.115 0.471 0.163 RESID 53 (T): 6.134 -0.206 -1.140 0.744 0.131 -0.370 RESID 54 (N): -2.196 0.321 -0.256 -1.221 -0.206 0.312 RESID 55 (G): 3.717 ----- 1.081 1.657 ----- 0.224 RESID 56 (G): -1.974 ----- -1.103 0.574 ----- 0.307 RESID 57 (C): 2.821 -0.215 1.386 -0.219 1.611 0.281 RESID 58 (P): ----- -0.175 ----- 2.934 -0.249 ----- RESID 59 (I): 3.694 0.039 2.476 1.433 1.242 -0.712 RESID 60 (C): 7.485 -0.097 1.767 4.115 0.481 0.647 RESID 61 (K): -3.578 -0.082 1.050 0.042 0.304 -0.448 RESID 62 (Q): 1.195 0.001 0.412 -0.078 1.129 -1.033 RESID 63 (L): -2.028 -0.022 1.641 1.240 0.128 0.524 RESID 64 (I): -0.346 -0.017 -0.152 -0.590 -0.097 -0.164 RESID 65 (A): 0.639 0.423 1.641 -0.054 0.248 -0.932 RESID 66 (L): -5.032 0.038 0.358 0.257 -0.209 0.420 RESID 67 (A): 1.999 0.033 0.723 0.381 1.058 -0.195 RESID 68 (A): -0.874 -0.096 -0.248 0.698 -0.416 0.355 RESID 69 (Y): ----- -0.059 ----- -1.443 0.893 ----- RESID 71 (A): ----- 0.173 0.290 -0.594 1.566 ----- RESID 72 (K): -0.335 -0.101 -1.568 -1.145 -0.254 -1.019 RESID 73 (H): -2.341 0.226 -1.458 -2.789 -2.038 -0.734 RESID 74 (C): 1.770 0.101 2.182 0.177 2.577 -0.842 RESID 75 (Q): 1.580 0.374 0.958 -0.177 2.596 0.608 RESID 76 (E): -0.785 0.017 2.352 0.310 -1.982 0.485 RESID 77 (N): 3.374 -0.278 0.373 2.121 -0.526 0.177 RESID 78 (K): 0.383 0.272 -1.127 -3.726 -1.769 0.820 RESID 80 (P): ----- 0.391 ----- -1.181 0.026 ----- RESID 81 (V): ----- -0.691 ----- 4.104 -0.505 ----- RESID 82 (P): ----- 0.886 ----- 1.092 -0.160 ----- RESID 83 (F): ----- -0.115 ----- 0.050 1.435 ----- RESID 84 (C): ----- -0.236 ----- 0.963 -0.051 ----- RESID 85 (L): 0.493 -0.154 ----- 2.276 -0.776 -0.178 RESID 86 (N): -0.629 -0.209 ----- -2.302 -1.916 -0.469 RESID 87 (I): 5.091 0.199 ----- 0.070 3.712 -1.459 RESID 88 (K): ----- 0.075 ----- -0.823 0.865 ----- RESID 89 (Q): ----- -0.059 ----- 1.398 -0.981 ----- DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 73 Average Difference: -0.667 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 90 Average Difference: -0.043 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 74 Average Difference: -0.594 +/- 1.128 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 86 Average Difference: -0.125 +/- 1.391 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 82 Average Difference: -0.174 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 73 Average Difference: 0.070 +/- 0.545 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.298 0.117 RESID 2 (T): C 174.580 174.580 174.216 0.364 RESID 2 (T): CA 62.450 62.450 64.095 -1.645 RESID 2 (T): CB 70.050 70.050 68.968 1.082 RESID 3 (Q): N 123.423 123.423 118.014 5.409 RESID 3 (Q): HA 4.480 4.480 4.585 -0.105 RESID 3 (Q): C 176.040 176.040 175.585 0.455 RESID 3 (Q): CA 55.950 55.950 55.554 0.396 RESID 3 (Q): CB 30.550 30.550 30.061 0.489 RESID 3 (Q): H 8.536 8.536 8.129 0.407 RESID 4 (S): N 119.390 119.390 117.103 2.287 RESID 4 (S): HA 4.834 4.834 4.730 0.104 RESID 4 (S): C 173.640 173.640 173.987 -0.347 RESID 4 (S): CA 56.250 56.250 60.090 -3.840 RESID 4 (S): CB 63.400 63.400 62.011 1.389 RESID 4 (S): H 8.150 8.150 7.913 0.237 RESID 5 (P): HA 4.480 4.480 4.433 0.047 RESID 5 (P): C 178.180 178.180 176.150 2.030 RESID 5 (P): CA 64.040 64.040 63.461 0.579 RESID 5 (P): CB 32.120 32.120 31.959 0.161 RESID 6 (G): N 108.600 108.600 105.160 3.440 RESID 6 (G): C 174.930 174.930 174.199 0.731 RESID 6 (G): CA 45.750 45.750 44.744 1.006 RESID 6 (G): H 8.470 8.470 7.525 0.945 RESID 7 (D): N 121.260 121.260 122.734 -1.474 RESID 7 (D): HA 4.660 4.660 4.356 0.304 RESID 7 (D): C 177.580 177.580 177.072 0.508 RESID 7 (D): CA 55.200 55.200 57.853 -2.654 RESID 7 (D): CB 41.400 41.400 41.114 0.286 RESID 7 (D): H 8.130 8.130 7.837 0.293 RESID 8 (S): N 116.818 116.818 114.640 2.178 RESID 8 (S): HA 4.340 4.340 4.275 0.065 RESID 8 (S): C 176.310 176.310 176.789 -0.479 RESID 8 (S): CA 60.050 60.050 61.710 -1.660 RESID 8 (S): CB 63.190 63.190 62.704 0.486 RESID 8 (S): H 8.372 8.372 8.629 -0.257 RESID 9 (R): N 123.150 123.150 122.639 0.511 RESID 9 (R): HA 4.260 4.260 4.065 0.195 RESID 9 (R): C 177.710 177.710 178.418 -0.708 RESID 9 (R): CA 58.050 58.050 58.733 -0.682 RESID 9 (R): CB 30.350 30.350 30.022 0.328 RESID 9 (R): H 8.308 8.308 7.473 0.835 RESID 10 (R): N 119.940 119.940 119.631 0.309 RESID 10 (R): HA 4.110 4.110 4.069 0.041 RESID 10 (R): C 178.180 178.180 179.009 -0.829 RESID 10 (R): CA 58.420 58.420 59.454 -1.034 RESID 10 (R): CB 30.260 30.260 29.783 0.477 RESID 10 (R): H 8.075 8.075 8.273 -0.198 RESID 11 (L): N 121.060 121.060 119.034 2.026 RESID 11 (L): HA 4.225 4.225 4.135 0.090 RESID 11 (L): C 179.950 179.950 179.081 0.869 RESID 11 (L): CA 57.450 57.450 58.375 -0.925 RESID 11 (L): CB 41.910 41.910 41.375 0.535 RESID 11 (L): H 8.160 8.160 8.866 -0.706 RESID 12 (S): N 116.470 116.470 115.439 1.031 RESID 12 (S): HA 4.317 4.317 4.237 0.080 RESID 12 (S): C 176.960 176.960 176.412 0.548 RESID 12 (S): CA 60.760 60.760 61.869 -1.109 RESID 12 (S): CB 63.350 63.350 62.959 0.391 RESID 12 (S): H 8.179 8.179 7.910 0.269 RESID 13 (I): N 123.740 123.740 118.595 5.145 RESID 13 (I): HA 3.690 3.690 4.086 -0.396 RESID 13 (I): C 177.660 177.660 177.648 0.012 RESID 13 (I): CA 64.930 64.930 63.254 1.676 RESID 13 (I): CB 37.650 37.650 37.483 0.167 RESID 13 (I): H 8.130 8.130 7.312 0.818 RESID 14 (Q): N 119.220 119.220 122.628 -3.408 RESID 14 (Q): HA 4.040 4.040 4.006 0.034 RESID 14 (Q): C 179.490 179.490 178.210 1.280 RESID 14 (Q): CA 59.750 59.750 60.150 -0.400 RESID 14 (Q): CB 27.730 27.730 28.806 -1.076 RESID 14 (Q): H 8.113 8.113 9.104 -0.991 RESID 15 (R): N 119.160 119.160 118.531 0.629 RESID 15 (R): HA 4.150 4.150 4.218 -0.068 RESID 15 (R): C 179.460 179.460 178.710 0.750 RESID 15 (R): CA 59.150 59.150 59.260 -0.110 RESID 15 (R): CB 30.090 30.090 30.002 0.088 RESID 15 (R): H 8.200 8.200 8.124 0.076 RESID 16 (A): N 124.140 124.140 124.070 0.070 RESID 16 (A): HA 3.990 3.990 4.141 -0.151 RESID 16 (A): C 180.230 180.230 179.574 0.656 RESID 16 (A): CA 55.550 55.550 55.049 0.501 RESID 16 (A): CB 18.750 18.750 18.484 0.266 RESID 16 (A): H 8.071 8.071 7.586 0.485 RESID 17 (I): N 118.180 118.180 119.593 -1.413 RESID 17 (I): HA 3.712 3.712 3.437 0.275 RESID 17 (I): C 178.210 178.210 178.040 0.170 RESID 17 (I): CA 64.870 64.870 65.926 -1.056 RESID 17 (I): CB 37.640 37.640 37.863 -0.223 RESID 17 (I): H 8.534 8.534 8.597 -0.063 RESID 18 (Q): N 118.960 118.960 119.223 -0.263 RESID 18 (Q): HA 4.134 4.134 3.877 0.257 RESID 18 (Q): C 180.050 180.050 178.954 1.096 RESID 18 (Q): CA 59.340 59.340 59.563 -0.223 RESID 18 (Q): CB 28.030 28.030 28.457 -0.427 RESID 18 (Q): H 8.200 8.200 8.866 -0.666 RESID 19 (S): N 116.320 116.320 116.382 -0.062 RESID 19 (S): HA 4.388 4.388 4.202 0.186 RESID 19 (S): C 176.460 176.460 176.347 0.113 RESID 19 (S): CA 62.250 62.250 62.501 -0.251 RESID 19 (S): CB 63.270 63.270 63.095 0.175 RESID 19 (S): H 8.190 8.190 8.474 -0.284 RESID 20 (L): N 125.540 125.540 124.362 1.178 RESID 20 (L): HA 4.075 4.075 3.972 0.103 RESID 20 (L): C 177.640 177.640 178.354 -0.714 RESID 20 (L): CA 58.750 58.750 58.394 0.356 RESID 20 (L): CB 42.390 42.390 41.887 0.503 RESID 20 (L): H 8.290 8.290 7.982 0.308 RESID 21 (V): N 118.690 118.690 118.139 0.551 RESID 21 (V): HA 3.356 3.356 3.486 -0.130 RESID 21 (V): C 178.770 178.770 178.029 0.741 RESID 21 (V): CA 66.850 66.850 67.218 -0.368 RESID 21 (V): CB 31.450 31.450 30.927 0.523 RESID 21 (V): H 8.532 8.532 8.936 -0.404 RESID 22 (H): N 116.230 116.230 120.028 -3.798 RESID 22 (H): HA 4.230 4.230 4.232 -0.002 RESID 22 (H): C 178.420 178.420 177.045 1.375 RESID 22 (H): CA 59.980 59.980 60.161 -0.181 RESID 22 (H): CB 27.830 27.830 29.760 -1.930 RESID 22 (H): H 7.980 7.980 8.268 -0.288 RESID 23 (A): N 121.520 121.520 121.372 0.148 RESID 23 (A): HA 4.225 4.225 4.133 0.092 RESID 23 (A): C 179.540 179.540 178.448 1.092 RESID 23 (A): CA 55.250 55.250 54.771 0.479 RESID 23 (A): CB 19.550 19.550 18.589 0.961 RESID 23 (A): H 8.640 8.640 8.485 0.155 RESID 24 (A): N 116.860 116.860 119.279 -2.419 RESID 24 (A): HA 4.100 4.100 4.016 0.084 RESID 24 (A): C 178.130 178.130 179.575 -1.445 RESID 24 (A): CA 54.090 54.090 54.455 -0.365 RESID 24 (A): CB 18.750 18.750 18.678 0.072 RESID 24 (A): H 8.260 8.260 7.724 0.536 RESID 25 (Q): N 112.450 112.450 116.810 -4.360 RESID 25 (Q): HA 4.495 4.495 4.172 0.323 RESID 25 (Q): C 174.940 174.940 176.102 -1.162 RESID 25 (Q): CA 54.650 54.650 56.629 -1.979 RESID 25 (Q): CB 30.650 30.650 29.980 0.670 RESID 25 (Q): H 7.260 7.260 8.283 -1.023 RESID 26 (C): N 124.510 124.510 120.867 3.643 RESID 26 (C): HA 3.915 3.915 4.256 -0.341 RESID 26 (C): C 176.690 176.690 173.330 3.360 RESID 26 (C): CA 60.980 60.980 58.662 2.318 RESID 26 (C): CB 29.350 29.350 28.384 0.966 RESID 26 (C): H 7.365 7.365 8.407 -1.042 RESID 27 (R): N 129.870 129.870 126.739 3.131 RESID 27 (R): HA 4.635 4.635 4.531 0.104 RESID 27 (R): C 175.660 175.660 174.245 1.415 RESID 27 (R): CA 54.550 54.550 54.428 0.122 RESID 27 (R): CB 30.350 30.350 29.234 1.116 RESID 27 (R): H 8.880 8.880 8.418 0.462 RESID 28 (N): N 120.810 120.810 121.649 -0.839 RESID 28 (N): HA 4.870 4.870 4.779 0.091 RESID 28 (N): C 176.120 176.120 175.137 0.983 RESID 28 (N): CA 51.930 51.930 53.045 -1.115 RESID 28 (N): CB 39.060 39.060 40.516 -1.456 RESID 28 (N): H 7.980 7.980 8.104 -0.124 RESID 29 (A): N 130.470 130.470 126.398 4.072 RESID 29 (A): HA 4.133 4.133 4.202 -0.069 RESID 29 (A): C 178.380 178.380 177.111 1.269 RESID 29 (A): CA 54.290 54.290 53.694 0.596 RESID 29 (A): CB 18.370 18.370 19.239 -0.869 RESID 29 (A): H 9.134 9.134 8.533 0.601 RESID 30 (N): N 114.590 114.590 115.439 -0.849 RESID 30 (N): HA 4.875 4.875 4.922 -0.047 RESID 30 (N): C 174.530 174.530 174.695 -0.165 RESID 30 (N): CA 51.930 51.930 52.417 -0.487 RESID 30 (N): CB 38.910 38.910 39.336 -0.426 RESID 30 (N): H 8.114 8.114 7.987 0.127 RESID 31 (C): N 123.270 123.270 121.537 1.733 RESID 31 (C): HA 4.050 4.050 4.260 -0.210 RESID 31 (C): C 177.170 177.170 174.364 2.806 RESID 31 (C): CA 61.880 61.880 60.323 1.557 RESID 31 (C): CB 30.010 30.010 28.886 1.124 RESID 31 (C): H 7.210 7.210 7.562 -0.352 RESID 32 (S): N 124.300 124.300 121.127 3.173 RESID 32 (S): HA 4.609 4.609 4.609 -0.000 RESID 32 (S): C 175.020 175.020 173.432 1.588 RESID 32 (S): CA 58.010 58.010 57.584 0.426 RESID 32 (S): CB 64.120 64.120 62.778 1.342 RESID 32 (S): H 8.767 8.767 8.360 0.407 RESID 33 (L): N 128.860 128.860 129.513 -0.653 RESID 33 (L): HA 4.538 4.538 4.994 -0.456 RESID 33 (L): C 177.230 177.230 174.829 2.401 RESID 33 (L): CA 54.450 54.450 51.216 3.234 RESID 33 (L): CB 40.970 40.970 42.786 -1.817 RESID 33 (L): H 8.546 8.546 7.521 1.025 RESID 34 (P): HA 4.370 4.370 4.491 -0.121 RESID 34 (P): C 178.640 178.640 178.648 -0.008 RESID 34 (P): CA 65.530 65.530 65.507 0.022 RESID 34 (P): CB 31.970 31.970 31.857 0.113 RESID 35 (S): N 111.940 111.940 113.323 -1.383 RESID 35 (S): HA 4.127 4.127 4.387 -0.260 RESID 35 (S): C 174.750 174.750 176.271 -1.521 RESID 35 (S): CA 60.100 60.100 60.981 -0.881 RESID 35 (S): CB 62.910 62.910 62.850 0.060 RESID 35 (S): H 8.350 8.350 8.536 -0.186 RESID 36 (C): N 125.790 125.790 122.446 3.344 RESID 36 (C): HA 4.215 4.215 4.209 0.006 RESID 36 (C): C 177.070 177.070 176.504 0.566 RESID 36 (C): CA 63.900 63.900 61.558 2.342 RESID 36 (C): CB 29.650 29.650 26.829 2.821 RESID 36 (C): H 7.490 7.490 8.071 -0.581 RESID 37 (Q): N 115.860 115.860 118.954 -3.094 RESID 37 (Q): HA 4.010 4.010 3.832 0.178 RESID 37 (Q): C 179.690 179.690 178.429 1.261 RESID 37 (Q): CA 59.980 59.980 59.285 0.695 RESID 37 (Q): CB 27.820 27.820 28.244 -0.424 RESID 37 (Q): H 8.170 8.170 8.693 -0.523 RESID 38 (K): N 117.470 117.470 119.836 -2.366 RESID 38 (K): HA 4.060 4.060 4.020 0.040 RESID 38 (K): C 179.230 179.230 179.283 -0.053 RESID 38 (K): CA 59.450 59.450 59.268 0.182 RESID 38 (K): CB 32.650 32.650 32.224 0.426 RESID 38 (K): H 7.920 7.920 8.065 -0.145 RESID 39 (M): N 118.050 118.050 118.193 -0.143 RESID 39 (M): HA 4.559 4.559 4.142 0.417 RESID 39 (M): C 179.720 179.720 178.469 1.251 RESID 39 (M): CA 57.250 57.250 58.339 -1.089 RESID 39 (M): CB 32.550 32.550 32.056 0.494 RESID 39 (M): H 8.370 8.370 7.757 0.613 RESID 40 (K): N 121.630 121.630 120.599 1.031 RESID 40 (K): HA 3.840 3.840 3.951 -0.111 RESID 40 (K): C 180.150 180.150 179.153 0.997 RESID 40 (K): CA 61.520 61.520 60.201 1.319 RESID 40 (K): CB 32.620 32.620 32.295 0.325 RESID 40 (K): H 9.490 9.490 8.478 1.012 RESID 41 (R): N 118.300 118.300 117.790 0.510 RESID 41 (R): HA 4.180 4.180 4.146 0.034 RESID 41 (R): C 180.080 180.080 177.997 2.083 RESID 41 (R): CA 59.750 59.750 58.734 1.016 RESID 41 (R): CB 30.010 30.010 30.094 -0.084 RESID 41 (R): H 7.610 7.610 8.111 -0.501 RESID 42 (V): N 121.750 121.750 118.774 2.976 RESID 42 (V): HA 3.745 3.745 4.013 -0.268 RESID 42 (V): C 178.130 178.130 177.578 0.552 RESID 42 (V): CA 66.760 66.760 65.082 1.678 RESID 42 (V): CB 31.520 31.520 32.514 -0.994 RESID 42 (V): H 7.760 7.760 7.834 -0.074 RESID 43 (V): N 120.580 120.580 121.922 -1.342 RESID 43 (V): HA 3.531 3.531 3.586 -0.055 RESID 43 (V): C 179.310 179.310 178.444 0.866 RESID 43 (V): CA 67.120 67.120 67.351 -0.231 RESID 43 (V): CB 31.510 31.510 31.343 0.167 RESID 43 (V): H 8.500 8.500 8.627 -0.127 RESID 44 (Q): N 119.280 119.280 116.619 2.661 RESID 44 (Q): HA 4.010 4.010 4.083 -0.073 RESID 44 (Q): C 179.330 179.330 178.547 0.783 RESID 44 (Q): CA 59.060 59.060 58.618 0.442 RESID 44 (Q): CB 28.030 28.030 28.328 -0.298 RESID 44 (Q): H 8.400 8.400 8.685 -0.285 RESID 45 (H): N 119.160 119.160 119.884 -0.724 RESID 45 (H): HA 4.283 4.283 4.310 -0.027 RESID 45 (H): C 178.250 178.250 177.542 0.708 RESID 45 (H): CA 59.950 59.950 60.022 -0.072 RESID 45 (H): CB 27.150 27.150 29.861 -2.711 RESID 45 (H): H 8.190 8.190 7.386 0.804 RESID 46 (T): N 111.110 111.110 116.006 -4.896 RESID 46 (T): HA 3.859 3.859 3.966 -0.107 RESID 46 (T): C 176.350 176.350 176.951 -0.601 RESID 46 (T): CA 65.670 65.670 66.924 -1.254 RESID 46 (T): CB 69.190 69.190 68.897 0.293 RESID 46 (T): H 7.980 7.980 8.389 -0.409 RESID 47 (K): N 120.510 120.510 119.919 0.591 RESID 47 (K): HA 4.090 4.090 4.181 -0.091 RESID 47 (K): C 178.150 178.150 179.262 -1.112 RESID 47 (K): CA 58.750 58.750 58.769 -0.019 RESID 47 (K): CB 32.360 32.360 32.291 0.069 RESID 47 (K): H 7.410 7.410 7.643 -0.233 RESID 48 (G): N 104.210 104.210 105.919 -1.709 RESID 48 (G): C 174.220 174.220 174.551 -0.331 RESID 48 (G): CA 44.753 44.753 45.462 -0.709 RESID 48 (G): H 7.180 7.180 7.913 -0.733 RESID 49 (C): N 123.560 123.560 121.674 1.886 RESID 49 (C): HA 4.010 4.010 4.469 -0.459 RESID 49 (C): C 177.230 177.230 174.452 2.778 RESID 49 (C): CA 61.230 61.230 58.499 2.731 RESID 49 (C): CB 29.850 29.850 26.532 3.318 RESID 49 (C): H 6.981 6.981 7.731 -0.750 RESID 50 (K): N 128.350 128.350 122.963 5.387 RESID 50 (K): HA 4.524 4.524 4.107 0.416 RESID 50 (K): C 178.040 178.040 177.531 0.509 RESID 50 (K): CA 56.750 56.750 57.460 -0.710 RESID 50 (K): CB 32.950 32.950 32.084 0.866 RESID 50 (K): H 8.999 8.999 7.968 1.031 RESID 51 (R): N 122.550 122.550 117.942 4.608 RESID 51 (R): HA 4.428 4.428 4.129 0.299 RESID 51 (R): C 177.410 177.410 178.486 -1.076 RESID 51 (R): CA 57.750 57.750 57.407 0.343 RESID 51 (R): CB 31.860 31.860 29.020 2.840 RESID 51 (R): H 8.558 8.558 8.429 0.129 RESID 52 (K): N 119.040 119.040 119.241 -0.201 RESID 52 (K): HA 4.534 4.534 4.040 0.494 RESID 52 (K): C 177.610 177.610 178.376 -0.766 RESID 52 (K): CA 57.970 57.970 60.392 -2.422 RESID 52 (K): CB 32.350 32.350 31.940 0.410 RESID 52 (K): H 8.490 8.490 8.077 0.413 RESID 53 (T): N 113.034 113.034 108.898 4.136 RESID 53 (T): HA 4.160 4.160 4.348 -0.188 RESID 53 (T): C 175.610 175.610 176.620 -1.010 RESID 53 (T): CA 64.050 64.050 63.795 0.255 RESID 53 (T): CB 69.120 69.120 68.773 0.347 RESID 53 (T): H 7.760 7.760 8.316 -0.556 RESID 54 (N): N 119.860 119.860 122.270 -2.410 RESID 54 (N): HA 4.920 4.920 4.616 0.304 RESID 54 (N): C 176.330 176.330 176.463 -0.133 RESID 54 (N): CA 53.720 53.720 55.457 -1.737 RESID 54 (N): CB 38.350 38.350 38.379 -0.029 RESID 54 (N): H 8.290 8.290 8.067 0.223 RESID 55 (G): N 107.570 107.570 103.383 4.187 RESID 55 (G): C 175.660 175.660 174.335 1.325 RESID 55 (G): CA 45.938 45.938 44.184 1.754 RESID 55 (G): H 8.006 8.006 7.898 0.108 RESID 56 (G): N 107.290 107.290 108.665 -1.375 RESID 56 (G): C 173.710 173.710 174.885 -1.175 RESID 56 (G): CA 45.570 45.570 45.597 -0.027 RESID 56 (G): H 7.840 7.840 7.439 0.402 RESID 57 (C): N 122.730 122.730 120.459 2.271 RESID 57 (C): HA 4.505 4.505 4.858 -0.353 RESID 57 (C): C 175.090 175.090 173.253 1.837 RESID 57 (C): CA 55.950 55.950 55.360 0.590 RESID 57 (C): CB 30.760 30.760 28.550 2.210 RESID 57 (C): H 8.048 8.048 7.915 0.133 RESID 58 (P): HA 4.338 4.338 4.690 -0.352 RESID 58 (P): CA 65.050 65.050 62.822 2.228 RESID 58 (P): CB 32.620 32.620 30.488 2.132 RESID 59 (I): N 121.256 121.256 123.865 -2.609 RESID 59 (I): HA 3.818 3.818 4.224 -0.406 RESID 59 (I): C 178.820 178.820 176.183 2.637 RESID 59 (I): CA 64.590 64.590 63.133 1.457 RESID 59 (I): CB 38.890 38.890 39.509 -0.619 RESID 59 (I): H 7.900 7.900 8.990 -1.090 RESID 60 (C): N 123.970 123.970 119.609 4.361 RESID 60 (C): HA 4.117 4.117 4.258 -0.141 RESID 60 (C): C 178.110 178.110 177.116 0.994 RESID 60 (C): CA 66.090 66.090 61.610 4.480 RESID 60 (C): CB 29.150 29.150 26.336 2.814 RESID 60 (C): H 8.914 8.914 8.344 0.570 RESID 61 (K): N 117.210 117.210 120.846 -3.636 RESID 61 (K): HA 3.910 3.910 4.082 -0.172 RESID 61 (K): C 179.460 179.460 178.126 1.334 RESID 61 (K): CA 59.970 59.970 59.819 0.151 RESID 61 (K): CB 32.650 32.650 32.517 0.133 RESID 61 (K): H 8.090 8.090 8.149 -0.059 RESID 62 (Q): N 117.780 117.780 118.522 -0.742 RESID 62 (Q): HA 4.203 4.203 4.182 0.021 RESID 62 (Q): C 178.564 178.564 178.728 -0.164 RESID 62 (Q): CA 58.450 58.450 58.080 0.370 RESID 62 (Q): CB 29.140 29.140 29.031 0.109 RESID 62 (Q): H 7.360 7.360 7.560 -0.200 RESID 63 (L): N 119.930 119.930 123.269 -3.339 RESID 63 (L): HA 4.218 4.218 4.167 0.051 RESID 63 (L): C 179.440 179.440 177.867 1.573 RESID 63 (L): CA 58.550 58.550 57.622 0.928 RESID 63 (L): CB 41.910 41.910 41.830 0.080 RESID 63 (L): H 8.075 8.075 8.860 -0.785 RESID 64 (I): N 120.280 120.280 120.328 -0.048 RESID 64 (I): HA 3.600 3.600 3.707 -0.107 RESID 64 (I): C 177.950 177.950 177.838 0.112 RESID 64 (I): CA 65.250 65.250 65.825 -0.575 RESID 64 (I): CB 37.320 37.320 37.405 -0.085 RESID 64 (I): H 8.466 8.466 8.716 -0.250 RESID 65 (A): N 122.590 122.590 122.106 0.484 RESID 65 (A): HA 4.185 4.185 4.069 0.116 RESID 65 (A): C 181.010 181.010 179.652 1.358 RESID 65 (A): CA 55.220 55.220 55.381 -0.161 RESID 65 (A): CB 18.450 18.450 18.105 0.345 RESID 65 (A): H 7.496 7.496 8.155 -0.659 RESID 66 (L): N 115.599 115.599 120.649 -5.050 RESID 66 (L): HA 4.100 4.100 4.348 -0.248 RESID 66 (L): C 179.380 179.380 178.892 0.488 RESID 66 (L): CA 57.930 57.930 57.839 0.091 RESID 66 (L): CB 41.410 41.410 41.646 -0.236 RESID 66 (L): H 8.139 8.139 7.883 0.256 RESID 67 (A): N 122.670 122.670 121.516 1.154 RESID 67 (A): HA 3.958 3.958 3.925 0.033 RESID 67 (A): C 180.060 180.060 179.498 0.562 RESID 67 (A): CA 55.750 55.750 55.571 0.179 RESID 67 (A): CB 19.220 19.220 18.296 0.924 RESID 67 (A): H 8.770 8.770 9.068 -0.298 RESID 68 (A): N 120.580 120.580 122.129 -1.549 RESID 68 (A): HA 4.142 4.142 4.558 -0.416 RESID 68 (A): C 179.540 179.540 179.455 0.085 RESID 68 (A): CA 55.450 55.450 54.815 0.635 RESID 68 (A): CB 18.220 18.220 18.974 -0.753 RESID 68 (A): H 8.604 8.604 8.765 -0.161 RESID 69 (Y): HA 4.345 4.345 4.204 0.141 RESID 69 (Y): CA 57.750 57.750 60.801 -3.051 RESID 69 (Y): CB 38.580 38.580 37.809 0.771 RESID 71 (A): HA 4.000 4.000 3.902 0.098 RESID 71 (A): C 179.540 179.540 179.058 0.482 RESID 71 (A): CA 54.850 54.850 55.160 -0.310 RESID 71 (A): CB 19.650 19.650 18.380 1.270 RESID 72 (K): N 114.680 114.680 115.888 -1.208 RESID 72 (K): HA 3.904 3.904 3.991 -0.087 RESID 72 (K): C 177.120 177.120 178.168 -1.048 RESID 72 (K): CA 58.230 58.230 59.038 -0.808 RESID 72 (K): CB 32.340 32.340 32.580 -0.240 RESID 72 (K): H 7.080 7.080 8.219 -1.139 RESID 73 (H): N 113.498 113.498 115.245 -1.747 RESID 73 (H): HA 4.826 4.826 4.588 0.238 RESID 73 (H): C 173.660 173.660 175.289 -1.629 RESID 73 (H): CA 54.380 54.380 57.318 -2.938 RESID 73 (H): CB 30.350 30.350 31.592 -1.242 RESID 73 (H): H 7.250 7.250 7.385 -0.135 RESID 74 (C): N 123.830 123.830 121.266 2.564 RESID 74 (C): HA 4.150 4.150 4.120 0.030 RESID 74 (C): C 176.480 176.480 174.314 2.166 RESID 74 (C): CA 60.250 60.250 59.556 0.694 RESID 74 (C): CB 29.930 29.930 27.003 2.926 RESID 74 (C): H 7.140 7.140 8.422 -1.282 RESID 75 (Q): N 128.740 128.740 127.781 0.959 RESID 75 (Q): HA 4.685 4.685 4.212 0.473 RESID 75 (Q): C 176.090 176.090 175.060 1.030 RESID 75 (Q): CA 54.900 54.900 55.574 -0.674 RESID 75 (Q): CB 29.840 29.840 27.375 2.465 RESID 75 (Q): H 9.088 9.088 8.405 0.683 RESID 76 (E): N 123.190 123.190 123.519 -0.329 RESID 76 (E): HA 4.480 4.480 4.496 -0.016 RESID 76 (E): C 177.030 177.030 174.540 2.490 RESID 76 (E): CA 56.210 56.210 55.718 0.492 RESID 76 (E): CB 30.660 30.660 32.750 -2.090 RESID 76 (E): H 8.390 8.390 7.910 0.480 RESID 77 (N): N 124.760 124.760 122.116 2.644 RESID 77 (N): HA 4.549 4.549 4.749 -0.200 RESID 77 (N): C 176.070 176.070 175.213 0.857 RESID 77 (N): CA 55.100 55.100 52.528 2.572 RESID 77 (N): CB 38.650 38.650 38.868 -0.218 RESID 77 (N): H 8.848 8.848 8.660 0.188 RESID 78 (K): N 120.810 120.810 120.406 0.404 RESID 78 (K): HA 4.460 4.460 4.078 0.382 RESID 78 (K): C 175.230 175.230 176.806 -1.576 RESID 78 (K): CA 54.920 54.920 58.561 -3.641 RESID 78 (K): CB 31.020 31.020 32.911 -1.891 RESID 78 (K): H 8.636 8.636 7.590 1.046 RESID 80 (P): HA 4.710 4.710 4.417 0.293 RESID 80 (P): CA 62.850 62.850 64.023 -1.173 RESID 80 (P): CB 32.150 32.150 32.156 -0.006 RESID 81 (V): HA 3.578 3.578 4.276 -0.698 RESID 81 (V): CA 62.350 62.350 58.401 3.949 RESID 81 (V): CB 31.616 31.616 32.161 -0.545 RESID 82 (P): HA 4.850 4.850 3.986 0.864 RESID 82 (P): CA 63.350 63.350 62.428 0.922 RESID 82 (P): CB 32.050 32.050 31.994 0.056 RESID 83 (F): HA 4.160 4.160 4.252 -0.092 RESID 83 (F): CA 58.950 58.950 59.413 -0.463 RESID 83 (F): CB 38.250 38.250 36.601 1.649 RESID 84 (C): HA 4.597 4.597 4.757 -0.160 RESID 84 (C): CA 56.750 56.750 55.995 0.755 RESID 84 (C): CB 30.150 30.150 30.394 -0.244 RESID 85 (L): N 119.930 119.930 120.825 -0.895 RESID 85 (L): HA 3.958 3.958 4.177 -0.219 RESID 85 (L): CA 59.350 59.350 56.652 2.698 RESID 85 (L): CB 38.180 38.180 38.721 -0.541 RESID 85 (L): H 8.220 8.220 8.443 -0.223 RESID 86 (N): N 115.750 115.750 117.491 -1.741 RESID 86 (N): HA 4.580 4.580 4.770 -0.190 RESID 86 (N): CA 51.860 51.860 54.188 -2.328 RESID 86 (N): CB 38.610 38.610 41.000 -2.390 RESID 86 (N): H 7.789 7.789 8.347 -0.558 RESID 87 (I): N 123.260 123.260 121.030 2.230 RESID 87 (I): HA 4.220 4.220 4.002 0.218 RESID 87 (I): CA 61.850 61.850 61.991 -0.141 RESID 87 (I): CB 41.330 41.330 38.786 2.544 RESID 87 (I): H 7.160 7.160 8.584 -1.424 RESID 88 (K): HA 4.450 4.450 4.402 0.048 RESID 88 (K): CA 54.530 54.530 55.449 -0.919 RESID 88 (K): CB 31.450 31.450 30.859 0.591 RESID 89 (Q): HA 4.450 4.450 4.483 -0.033 RESID 89 (Q): CA 56.210 56.210 54.804 1.406 RESID 89 (Q): CB 29.250 29.250 29.752 -0.502 N HA C CA CB H RESID 3 (Q): 5.409 -0.105 0.455 0.396 0.489 0.407 RESID 4 (S): 2.287 0.104 -0.347 -3.840 1.389 0.237 RESID 5 (P): ----- 0.047 2.030 0.579 0.161 ----- RESID 6 (G): 3.440 ----- 0.731 1.006 ----- 0.945 RESID 7 (D): -1.474 0.304 0.508 -2.654 0.286 0.293 RESID 8 (S): 2.178 0.065 -0.479 -1.660 0.486 -0.257 RESID 9 (R): 0.511 0.195 -0.708 -0.682 0.328 0.835 RESID 10 (R): 0.309 0.041 -0.829 -1.034 0.477 -0.198 RESID 11 (L): 2.026 0.090 0.869 -0.925 0.535 -0.706 RESID 12 (S): 1.031 0.080 0.548 -1.109 0.391 0.269 RESID 13 (I): 5.145 -0.396 0.012 1.676 0.167 0.818 RESID 14 (Q): -3.408 0.034 1.280 -0.400 -1.076 -0.991 RESID 15 (R): 0.629 -0.068 0.750 -0.110 0.088 0.076 RESID 16 (A): 0.070 -0.151 0.656 0.501 0.266 0.485 RESID 17 (I): -1.413 0.275 0.170 -1.056 -0.223 -0.063 RESID 18 (Q): -0.263 0.257 1.096 -0.223 -0.427 -0.666 RESID 19 (S): -0.062 0.186 0.113 -0.251 0.175 -0.284 RESID 20 (L): 1.178 0.103 -0.714 0.356 0.503 0.308 RESID 21 (V): 0.551 -0.130 0.741 -0.368 0.523 -0.404 RESID 22 (H): -3.798 -0.002 1.375 -0.181 -1.930 -0.288 RESID 23 (A): 0.148 0.092 1.092 0.479 0.961 0.155 RESID 24 (A): -2.419 0.084 -1.445 -0.365 0.072 0.536 RESID 25 (Q): -4.360 0.323 -1.162 -1.979 0.670 -1.023 RESID 26 (C): 3.643 -0.341 3.360 2.318 0.966 -1.042 RESID 27 (R): 3.131 0.104 1.415 0.122 1.116 0.462 RESID 28 (N): -0.839 0.091 0.983 -1.115 -1.456 -0.124 RESID 29 (A): 4.072 -0.069 1.269 0.596 -0.869 0.601 RESID 30 (N): -0.849 -0.047 -0.165 -0.487 -0.426 0.127 RESID 31 (C): 1.733 -0.210 2.806 1.557 1.124 -0.352 RESID 32 (S): 3.173 -0.000 1.588 0.426 1.342 0.407 RESID 33 (L): -0.653 -0.456 2.401 3.234 -1.817 1.025 RESID 34 (P): ----- -0.121 -0.008 0.022 0.113 ----- RESID 35 (S): -1.383 -0.260 -1.521 -0.881 0.060 -0.186 RESID 36 (C): 3.344 0.006 0.566 2.342 2.821 -0.581 RESID 37 (Q): -3.094 0.178 1.261 0.695 -0.424 -0.523 RESID 38 (K): -2.366 0.040 -0.053 0.182 0.426 -0.145 RESID 39 (M): -0.143 0.417 1.251 -1.089 0.494 0.613 RESID 40 (K): 1.031 -0.111 0.997 1.319 0.325 1.012 RESID 41 (R): 0.510 0.034 2.083 1.016 -0.084 -0.501 RESID 42 (V): 2.976 -0.268 0.552 1.678 -0.994 -0.074 RESID 43 (V): -1.342 -0.055 0.866 -0.231 0.167 -0.127 RESID 44 (Q): 2.661 -0.073 0.783 0.442 -0.298 -0.285 RESID 45 (H): -0.724 -0.027 0.708 -0.072 -2.711 0.804 RESID 46 (T): -4.896 -0.107 -0.601 -1.254 0.293 -0.409 RESID 47 (K): 0.591 -0.091 -1.112 -0.019 0.069 -0.233 RESID 48 (G): -1.709 ----- -0.331 -0.709 ----- -0.733 RESID 49 (C): 1.886 -0.459 2.778 2.731 3.318 -0.750 RESID 50 (K): 5.387 0.416 0.509 -0.710 0.866 1.031 RESID 51 (R): 4.608 0.299 -1.076 0.343 2.840 0.129 RESID 52 (K): -0.201 0.494 -0.766 -2.422 0.410 0.413 RESID 53 (T): 4.136 -0.188 -1.010 0.255 0.347 -0.556 RESID 54 (N): -2.410 0.304 -0.133 -1.737 -0.029 0.223 RESID 55 (G): 4.187 ----- 1.325 1.754 ----- 0.108 RESID 56 (G): -1.375 ----- -1.175 -0.027 ----- 0.402 RESID 57 (C): 2.271 -0.353 1.837 0.590 2.210 0.133 RESID 58 (P): ----- -0.352 ----- 2.228 2.132 ----- RESID 59 (I): -2.609 -0.406 2.637 1.457 -0.619 -1.090 RESID 60 (C): 4.361 -0.141 0.994 4.480 2.814 0.570 RESID 61 (K): -3.636 -0.172 1.334 0.151 0.133 -0.059 RESID 62 (Q): -0.742 0.021 -0.164 0.370 0.109 -0.200 RESID 63 (L): -3.339 0.051 1.573 0.928 0.080 -0.785 RESID 64 (I): -0.048 -0.107 0.112 -0.575 -0.085 -0.250 RESID 65 (A): 0.484 0.116 1.358 -0.161 0.345 -0.659 RESID 66 (L): -5.050 -0.248 0.488 0.091 -0.236 0.256 RESID 67 (A): 1.154 0.033 0.562 0.179 0.924 -0.298 RESID 68 (A): -1.549 -0.416 0.085 0.635 -0.753 -0.161 RESID 69 (Y): ----- 0.141 ----- -3.051 0.771 ----- RESID 71 (A): ----- 0.098 0.482 -0.310 1.270 ----- RESID 72 (K): -1.208 -0.087 -1.048 -0.808 -0.240 -1.139 RESID 73 (H): -1.747 0.238 -1.629 -2.938 -1.242 -0.135 RESID 74 (C): 2.564 0.030 2.166 0.694 2.926 -1.282 RESID 75 (Q): 0.959 0.473 1.030 -0.674 2.465 0.683 RESID 76 (E): -0.329 -0.016 2.490 0.492 -2.090 0.480 RESID 77 (N): 2.644 -0.200 0.857 2.572 -0.218 0.188 RESID 78 (K): 0.404 0.382 -1.576 -3.641 -1.891 1.046 RESID 80 (P): ----- 0.293 ----- -1.173 -0.006 ----- RESID 81 (V): ----- -0.698 ----- 3.949 -0.545 ----- RESID 82 (P): ----- 0.864 ----- 0.922 0.056 ----- RESID 83 (F): ----- -0.092 ----- -0.463 1.649 ----- RESID 84 (C): ----- -0.160 ----- 0.755 -0.244 ----- RESID 85 (L): -0.895 -0.219 ----- 2.698 -0.541 -0.223 RESID 86 (N): -1.741 -0.190 ----- -2.328 -2.390 -0.558 RESID 87 (I): 2.230 0.218 ----- -0.141 2.544 -1.424 RESID 88 (K): ----- 0.048 ----- -0.919 0.591 ----- RESID 89 (Q): ----- -0.033 ----- 1.406 -0.502 ----- DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 73 Average Difference: -0.370 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 90 Average Difference: -0.010 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 74 Average Difference: -0.544 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.528 ppm Count: 86 Average Difference: -0.049 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 82 Average Difference: -0.278 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 73 Average Difference: 0.050 +/- 0.598 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.376 0.039 RESID 2 (T): C 174.580 174.580 174.669 -0.089 RESID 2 (T): CA 62.450 62.450 63.331 -0.881 RESID 2 (T): CB 70.050 70.050 69.609 0.441 RESID 3 (Q): N 123.423 123.423 119.639 3.784 RESID 3 (Q): HA 4.480 4.480 4.625 -0.145 RESID 3 (Q): C 176.040 176.040 175.218 0.822 RESID 3 (Q): CA 55.950 55.950 55.740 0.210 RESID 3 (Q): CB 30.550 30.550 29.660 0.890 RESID 3 (Q): H 8.536 8.536 8.307 0.229 RESID 4 (S): N 119.390 119.390 118.400 0.990 RESID 4 (S): HA 4.834 4.834 4.696 0.138 RESID 4 (S): C 173.640 173.640 173.828 -0.188 RESID 4 (S): CA 56.250 56.250 60.419 -4.169 RESID 4 (S): CB 63.400 63.400 62.040 1.360 RESID 4 (S): H 8.150 8.150 8.582 -0.432 RESID 5 (P): HA 4.480 4.480 4.430 0.050 RESID 5 (P): C 178.180 178.180 176.160 2.020 RESID 5 (P): CA 64.040 64.040 63.403 0.637 RESID 5 (P): CB 32.120 32.120 31.977 0.143 RESID 6 (G): N 108.600 108.600 106.123 2.477 RESID 6 (G): C 174.930 174.930 174.404 0.526 RESID 6 (G): CA 45.750 45.750 44.604 1.146 RESID 6 (G): H 8.470 8.470 7.620 0.850 RESID 7 (D): N 121.260 121.260 123.255 -1.995 RESID 7 (D): HA 4.660 4.660 4.322 0.338 RESID 7 (D): C 177.580 177.580 177.036 0.544 RESID 7 (D): CA 55.200 55.200 57.535 -2.335 RESID 7 (D): CB 41.400 41.400 40.971 0.429 RESID 7 (D): H 8.130 8.130 8.456 -0.326 RESID 8 (S): N 116.818 116.818 114.774 2.044 RESID 8 (S): HA 4.340 4.340 4.273 0.067 RESID 8 (S): C 176.310 176.310 176.851 -0.541 RESID 8 (S): CA 60.050 60.050 61.297 -1.247 RESID 8 (S): CB 63.190 63.190 62.928 0.262 RESID 8 (S): H 8.372 8.372 8.588 -0.216 RESID 9 (R): N 123.150 123.150 122.417 0.733 RESID 9 (R): HA 4.260 4.260 4.176 0.084 RESID 9 (R): C 177.710 177.710 178.642 -0.932 RESID 9 (R): CA 58.050 58.050 58.271 -0.221 RESID 9 (R): CB 30.350 30.350 29.853 0.497 RESID 9 (R): H 8.308 8.308 7.525 0.783 RESID 10 (R): N 119.940 119.940 119.953 -0.013 RESID 10 (R): HA 4.110 4.110 4.093 0.017 RESID 10 (R): C 178.180 178.180 178.778 -0.598 RESID 10 (R): CA 58.420 58.420 58.583 -0.163 RESID 10 (R): CB 30.260 30.260 29.781 0.479 RESID 10 (R): H 8.075 8.075 8.371 -0.296 RESID 11 (L): N 121.060 121.060 120.288 0.772 RESID 11 (L): HA 4.225 4.225 4.091 0.134 RESID 11 (L): C 179.950 179.950 178.808 1.142 RESID 11 (L): CA 57.450 57.450 57.934 -0.484 RESID 11 (L): CB 41.910 41.910 41.342 0.568 RESID 11 (L): H 8.160 8.160 8.599 -0.439 RESID 12 (S): N 116.470 116.470 115.316 1.154 RESID 12 (S): HA 4.317 4.317 4.196 0.121 RESID 12 (S): C 176.960 176.960 176.542 0.418 RESID 12 (S): CA 60.760 60.760 61.659 -0.899 RESID 12 (S): CB 63.350 63.350 62.874 0.476 RESID 12 (S): H 8.179 8.179 7.710 0.469 RESID 13 (I): N 123.740 123.740 122.251 1.489 RESID 13 (I): HA 3.690 3.690 3.777 -0.087 RESID 13 (I): C 177.660 177.660 177.710 -0.050 RESID 13 (I): CA 64.930 64.930 64.658 0.272 RESID 13 (I): CB 37.650 37.650 37.570 0.080 RESID 13 (I): H 8.130 8.130 7.429 0.701 RESID 14 (Q): N 119.220 119.220 119.978 -0.758 RESID 14 (Q): HA 4.040 4.040 3.831 0.209 RESID 14 (Q): C 179.490 179.490 178.654 0.836 RESID 14 (Q): CA 59.750 59.750 59.922 -0.172 RESID 14 (Q): CB 27.730 27.730 28.357 -0.627 RESID 14 (Q): H 8.113 8.113 8.835 -0.722 RESID 15 (R): N 119.160 119.160 118.345 0.815 RESID 15 (R): HA 4.150 4.150 4.080 0.070 RESID 15 (R): C 179.460 179.460 178.264 1.196 RESID 15 (R): CA 59.150 59.150 59.381 -0.231 RESID 15 (R): CB 30.090 30.090 30.014 0.076 RESID 15 (R): H 8.200 8.200 7.995 0.205 RESID 16 (A): N 124.140 124.140 123.828 0.312 RESID 16 (A): HA 3.990 3.990 4.171 -0.181 RESID 16 (A): C 180.230 180.230 179.878 0.352 RESID 16 (A): CA 55.550 55.550 54.979 0.571 RESID 16 (A): CB 18.750 18.750 18.618 0.132 RESID 16 (A): H 8.071 8.071 7.511 0.560 RESID 17 (I): N 118.180 118.180 119.558 -1.378 RESID 17 (I): HA 3.712 3.712 3.510 0.202 RESID 17 (I): C 178.210 178.210 177.988 0.222 RESID 17 (I): CA 64.870 64.870 65.932 -1.062 RESID 17 (I): CB 37.640 37.640 38.021 -0.381 RESID 17 (I): H 8.534 8.534 8.858 -0.324 RESID 18 (Q): N 118.960 118.960 119.318 -0.358 RESID 18 (Q): HA 4.134 4.134 3.932 0.202 RESID 18 (Q): C 180.050 180.050 178.960 1.090 RESID 18 (Q): CA 59.340 59.340 59.450 -0.110 RESID 18 (Q): CB 28.030 28.030 28.453 -0.423 RESID 18 (Q): H 8.200 8.200 8.831 -0.631 RESID 19 (S): N 116.320 116.320 116.396 -0.076 RESID 19 (S): HA 4.388 4.388 4.212 0.176 RESID 19 (S): C 176.460 176.460 176.132 0.328 RESID 19 (S): CA 62.250 62.250 62.354 -0.104 RESID 19 (S): CB 63.270 63.270 63.133 0.137 RESID 19 (S): H 8.190 8.190 8.073 0.117 RESID 20 (L): N 125.540 125.540 124.444 1.096 RESID 20 (L): HA 4.075 4.075 3.984 0.091 RESID 20 (L): C 177.640 177.640 178.414 -0.774 RESID 20 (L): CA 58.750 58.750 58.433 0.317 RESID 20 (L): CB 42.390 42.390 41.925 0.465 RESID 20 (L): H 8.290 8.290 8.140 0.150 RESID 21 (V): N 118.690 118.690 117.695 0.995 RESID 21 (V): HA 3.356 3.356 3.530 -0.174 RESID 21 (V): C 178.770 178.770 178.072 0.698 RESID 21 (V): CA 66.850 66.850 67.355 -0.505 RESID 21 (V): CB 31.450 31.450 31.009 0.441 RESID 21 (V): H 8.532 8.532 8.977 -0.445 RESID 22 (H): N 116.230 116.230 119.988 -3.758 RESID 22 (H): HA 4.230 4.230 4.280 -0.050 RESID 22 (H): C 178.420 178.420 176.966 1.454 RESID 22 (H): CA 59.980 59.980 60.159 -0.179 RESID 22 (H): CB 27.830 27.830 29.837 -2.007 RESID 22 (H): H 7.980 7.980 7.840 0.140 RESID 23 (A): N 121.520 121.520 120.768 0.752 RESID 23 (A): HA 4.225 4.225 4.253 -0.028 RESID 23 (A): C 179.540 179.540 178.232 1.308 RESID 23 (A): CA 55.250 55.250 54.475 0.775 RESID 23 (A): CB 19.550 19.550 18.645 0.905 RESID 23 (A): H 8.640 8.640 8.455 0.185 RESID 24 (A): N 116.860 116.860 119.793 -2.933 RESID 24 (A): HA 4.100 4.100 4.095 0.005 RESID 24 (A): C 178.130 178.130 179.287 -1.157 RESID 24 (A): CA 54.090 54.090 54.285 -0.195 RESID 24 (A): CB 18.750 18.750 18.985 -0.235 RESID 24 (A): H 8.260 8.260 7.758 0.502 RESID 25 (Q): N 112.450 112.450 117.433 -4.983 RESID 25 (Q): HA 4.495 4.495 4.172 0.323 RESID 25 (Q): C 174.940 174.940 176.180 -1.240 RESID 25 (Q): CA 54.650 54.650 56.622 -1.972 RESID 25 (Q): CB 30.650 30.650 30.029 0.621 RESID 25 (Q): H 7.260 7.260 8.120 -0.860 RESID 26 (C): N 124.510 124.510 120.289 4.221 RESID 26 (C): HA 3.915 3.915 4.196 -0.281 RESID 26 (C): C 176.690 176.690 173.770 2.920 RESID 26 (C): CA 60.980 60.980 59.081 1.899 RESID 26 (C): CB 29.350 29.350 28.327 1.023 RESID 26 (C): H 7.365 7.365 8.295 -0.930 RESID 27 (R): N 129.870 129.870 127.069 2.801 RESID 27 (R): HA 4.635 4.635 4.516 0.119 RESID 27 (R): C 175.660 175.660 174.507 1.153 RESID 27 (R): CA 54.550 54.550 54.923 -0.373 RESID 27 (R): CB 30.350 30.350 29.146 1.204 RESID 27 (R): H 8.880 8.880 8.471 0.409 RESID 28 (N): N 120.810 120.810 122.365 -1.555 RESID 28 (N): HA 4.870 4.870 4.828 0.042 RESID 28 (N): C 176.120 176.120 175.189 0.931 RESID 28 (N): CA 51.930 51.930 53.111 -1.181 RESID 28 (N): CB 39.060 39.060 40.105 -1.045 RESID 28 (N): H 7.980 7.980 8.296 -0.316 RESID 29 (A): N 130.470 130.470 126.806 3.664 RESID 29 (A): HA 4.133 4.133 4.206 -0.073 RESID 29 (A): C 178.380 178.380 177.091 1.289 RESID 29 (A): CA 54.290 54.290 54.097 0.193 RESID 29 (A): CB 18.370 18.370 19.202 -0.832 RESID 29 (A): H 9.134 9.134 8.554 0.580 RESID 30 (N): N 114.590 114.590 114.207 0.383 RESID 30 (N): HA 4.875 4.875 4.900 -0.025 RESID 30 (N): C 174.530 174.530 174.542 -0.012 RESID 30 (N): CA 51.930 51.930 52.022 -0.092 RESID 30 (N): CB 38.910 38.910 38.865 0.045 RESID 30 (N): H 8.114 8.114 8.044 0.070 RESID 31 (C): N 123.270 123.270 122.897 0.373 RESID 31 (C): HA 4.050 4.050 4.238 -0.188 RESID 31 (C): C 177.170 177.170 174.298 2.872 RESID 31 (C): CA 61.880 61.880 60.578 1.302 RESID 31 (C): CB 30.010 30.010 28.720 1.290 RESID 31 (C): H 7.210 7.210 7.543 -0.333 RESID 32 (S): N 124.300 124.300 123.091 1.209 RESID 32 (S): HA 4.609 4.609 4.622 -0.013 RESID 32 (S): C 175.020 175.020 173.350 1.670 RESID 32 (S): CA 58.010 58.010 56.853 1.157 RESID 32 (S): CB 64.120 64.120 62.574 1.546 RESID 32 (S): H 8.767 8.767 8.318 0.449 RESID 33 (L): N 128.860 128.860 126.754 2.106 RESID 33 (L): HA 4.538 4.538 4.840 -0.302 RESID 33 (L): C 177.230 177.230 175.559 1.671 RESID 33 (L): CA 54.450 54.450 52.153 2.297 RESID 33 (L): CB 40.970 40.970 42.733 -1.763 RESID 33 (L): H 8.546 8.546 7.700 0.846 RESID 34 (P): HA 4.370 4.370 4.387 -0.017 RESID 34 (P): C 178.640 178.640 178.578 0.062 RESID 34 (P): CA 65.530 65.530 65.473 0.057 RESID 34 (P): CB 31.970 31.970 31.921 0.049 RESID 35 (S): N 111.940 111.940 113.959 -2.019 RESID 35 (S): HA 4.127 4.127 4.277 -0.150 RESID 35 (S): C 174.750 174.750 176.504 -1.754 RESID 35 (S): CA 60.100 60.100 61.268 -1.168 RESID 35 (S): CB 62.910 62.910 62.743 0.167 RESID 35 (S): H 8.350 8.350 8.616 -0.266 RESID 36 (C): N 125.790 125.790 122.351 3.439 RESID 36 (C): HA 4.215 4.215 4.046 0.169 RESID 36 (C): C 177.070 177.070 176.201 0.869 RESID 36 (C): CA 63.900 63.900 62.431 1.469 RESID 36 (C): CB 29.650 29.650 27.317 2.333 RESID 36 (C): H 7.490 7.490 8.399 -0.909 RESID 37 (Q): N 115.860 115.860 119.019 -3.159 RESID 37 (Q): HA 4.010 4.010 3.805 0.205 RESID 37 (Q): C 179.690 179.690 178.282 1.408 RESID 37 (Q): CA 59.980 59.980 59.264 0.716 RESID 37 (Q): CB 27.820 27.820 28.194 -0.374 RESID 37 (Q): H 8.170 8.170 8.548 -0.378 RESID 38 (K): N 117.470 117.470 119.690 -2.220 RESID 38 (K): HA 4.060 4.060 3.994 0.066 RESID 38 (K): C 179.230 179.230 179.380 -0.150 RESID 38 (K): CA 59.450 59.450 59.265 0.185 RESID 38 (K): CB 32.650 32.650 32.207 0.443 RESID 38 (K): H 7.920 7.920 7.971 -0.051 RESID 39 (M): N 118.050 118.050 118.152 -0.102 RESID 39 (M): HA 4.559 4.559 4.151 0.408 RESID 39 (M): C 179.720 179.720 178.386 1.334 RESID 39 (M): CA 57.250 57.250 58.223 -0.973 RESID 39 (M): CB 32.550 32.550 32.087 0.463 RESID 39 (M): H 8.370 8.370 7.761 0.609 RESID 40 (K): N 121.630 121.630 120.751 0.879 RESID 40 (K): HA 3.840 3.840 4.081 -0.241 RESID 40 (K): C 180.150 180.150 179.154 0.996 RESID 40 (K): CA 61.520 61.520 60.230 1.290 RESID 40 (K): CB 32.620 32.620 32.346 0.274 RESID 40 (K): H 9.490 9.490 8.650 0.840 RESID 41 (R): N 118.300 118.300 118.173 0.127 RESID 41 (R): HA 4.180 4.180 4.152 0.028 RESID 41 (R): C 180.080 180.080 178.089 1.991 RESID 41 (R): CA 59.750 59.750 58.754 0.996 RESID 41 (R): CB 30.010 30.010 30.208 -0.198 RESID 41 (R): H 7.610 7.610 8.374 -0.764 RESID 42 (V): N 121.750 121.750 120.534 1.216 RESID 42 (V): HA 3.745 3.745 3.982 -0.237 RESID 42 (V): C 178.130 178.130 177.615 0.515 RESID 42 (V): CA 66.760 66.760 65.507 1.253 RESID 42 (V): CB 31.520 31.520 32.554 -1.034 RESID 42 (V): H 7.760 7.760 7.822 -0.062 RESID 43 (V): N 120.580 120.580 121.959 -1.379 RESID 43 (V): HA 3.531 3.531 3.521 0.010 RESID 43 (V): C 179.310 179.310 178.242 1.068 RESID 43 (V): CA 67.120 67.120 67.461 -0.341 RESID 43 (V): CB 31.510 31.510 31.561 -0.051 RESID 43 (V): H 8.500 8.500 8.677 -0.177 RESID 44 (Q): N 119.280 119.280 116.473 2.807 RESID 44 (Q): HA 4.010 4.010 4.079 -0.069 RESID 44 (Q): C 179.330 179.330 178.396 0.934 RESID 44 (Q): CA 59.060 59.060 58.520 0.540 RESID 44 (Q): CB 28.030 28.030 28.069 -0.039 RESID 44 (Q): H 8.400 8.400 8.652 -0.252 RESID 45 (H): N 119.160 119.160 120.186 -1.026 RESID 45 (H): HA 4.283 4.283 4.337 -0.054 RESID 45 (H): C 178.250 178.250 177.156 1.094 RESID 45 (H): CA 59.950 59.950 59.659 0.291 RESID 45 (H): CB 27.150 27.150 29.952 -2.802 RESID 45 (H): H 8.190 8.190 8.008 0.182 RESID 46 (T): N 111.110 111.110 114.805 -3.695 RESID 46 (T): HA 3.859 3.859 4.022 -0.163 RESID 46 (T): C 176.350 176.350 177.466 -1.116 RESID 46 (T): CA 65.670 65.670 66.358 -0.688 RESID 46 (T): CB 69.190 69.190 68.877 0.313 RESID 46 (T): H 7.980 7.980 8.399 -0.419 RESID 47 (K): N 120.510 120.510 120.583 -0.073 RESID 47 (K): HA 4.090 4.090 4.167 -0.077 RESID 47 (K): C 178.150 178.150 178.662 -0.512 RESID 47 (K): CA 58.750 58.750 58.464 0.286 RESID 47 (K): CB 32.360 32.360 32.331 0.029 RESID 47 (K): H 7.410 7.410 7.650 -0.240 RESID 48 (G): N 104.210 104.210 105.657 -1.447 RESID 48 (G): C 174.220 174.220 174.518 -0.298 RESID 48 (G): CA 44.753 44.753 45.238 -0.485 RESID 48 (G): H 7.180 7.180 7.997 -0.817 RESID 49 (C): N 123.560 123.560 121.760 1.800 RESID 49 (C): HA 4.010 4.010 4.404 -0.394 RESID 49 (C): C 177.230 177.230 175.051 2.179 RESID 49 (C): CA 61.230 61.230 58.405 2.825 RESID 49 (C): CB 29.850 29.850 26.854 2.996 RESID 49 (C): H 6.981 6.981 8.014 -1.033 RESID 50 (K): N 128.350 128.350 123.825 4.525 RESID 50 (K): HA 4.524 4.524 4.036 0.488 RESID 50 (K): C 178.040 178.040 177.773 0.267 RESID 50 (K): CA 56.750 56.750 59.578 -2.828 RESID 50 (K): CB 32.950 32.950 32.170 0.780 RESID 50 (K): H 8.999 8.999 8.389 0.610 RESID 51 (R): N 122.550 122.550 117.876 4.674 RESID 51 (R): HA 4.428 4.428 4.142 0.286 RESID 51 (R): C 177.410 177.410 177.577 -0.167 RESID 51 (R): CA 57.750 57.750 56.906 0.844 RESID 51 (R): CB 31.860 31.860 29.000 2.861 RESID 51 (R): H 8.558 8.558 8.261 0.297 RESID 52 (K): N 119.040 119.040 119.788 -0.748 RESID 52 (K): HA 4.534 4.534 4.016 0.518 RESID 52 (K): C 177.610 177.610 178.606 -0.996 RESID 52 (K): CA 57.970 57.970 59.816 -1.846 RESID 52 (K): CB 32.350 32.350 32.073 0.277 RESID 52 (K): H 8.490 8.490 8.243 0.247 RESID 53 (T): N 113.034 113.034 108.499 4.535 RESID 53 (T): HA 4.160 4.160 4.229 -0.069 RESID 53 (T): C 175.610 175.610 176.613 -1.003 RESID 53 (T): CA 64.050 64.050 64.487 -0.437 RESID 53 (T): CB 69.120 69.120 68.367 0.753 RESID 53 (T): H 7.760 7.760 8.130 -0.370 RESID 54 (N): N 119.860 119.860 121.748 -1.888 RESID 54 (N): HA 4.920 4.920 4.501 0.419 RESID 54 (N): C 176.330 176.330 176.521 -0.191 RESID 54 (N): CA 53.720 53.720 55.870 -2.150 RESID 54 (N): CB 38.350 38.350 38.782 -0.432 RESID 54 (N): H 8.290 8.290 7.892 0.398 RESID 55 (G): N 107.570 107.570 104.287 3.283 RESID 55 (G): C 175.660 175.660 174.289 1.371 RESID 55 (G): CA 45.938 45.938 44.217 1.721 RESID 55 (G): H 8.006 8.006 7.568 0.438 RESID 56 (G): N 107.290 107.290 108.691 -1.401 RESID 56 (G): C 173.710 173.710 174.938 -1.228 RESID 56 (G): CA 45.570 45.570 45.471 0.099 RESID 56 (G): H 7.840 7.840 7.477 0.363 RESID 57 (C): N 122.730 122.730 120.916 1.814 RESID 57 (C): HA 4.505 4.505 4.865 -0.360 RESID 57 (C): C 175.090 175.090 173.280 1.810 RESID 57 (C): CA 55.950 55.950 55.164 0.786 RESID 57 (C): CB 30.760 30.760 27.829 2.931 RESID 57 (C): H 8.048 8.048 7.920 0.128 RESID 58 (P): HA 4.338 4.338 4.683 -0.345 RESID 58 (P): CA 65.050 65.050 62.732 2.318 RESID 58 (P): CB 32.620 32.620 30.507 2.113 RESID 59 (I): N 121.256 121.256 123.573 -2.317 RESID 59 (I): HA 3.818 3.818 4.223 -0.405 RESID 59 (I): C 178.820 178.820 176.173 2.647 RESID 59 (I): CA 64.590 64.590 62.686 1.904 RESID 59 (I): CB 38.890 38.890 39.057 -0.167 RESID 59 (I): H 7.900 7.900 8.734 -0.834 RESID 60 (C): N 123.970 123.970 119.459 4.511 RESID 60 (C): HA 4.117 4.117 4.123 -0.006 RESID 60 (C): C 178.110 178.110 176.716 1.394 RESID 60 (C): CA 66.090 66.090 63.765 2.325 RESID 60 (C): CB 29.150 29.150 27.087 2.063 RESID 60 (C): H 8.914 8.914 8.377 0.537 RESID 61 (K): N 117.210 117.210 120.014 -2.804 RESID 61 (K): HA 3.910 3.910 4.024 -0.114 RESID 61 (K): C 179.460 179.460 178.110 1.350 RESID 61 (K): CA 59.970 59.970 59.487 0.483 RESID 61 (K): CB 32.650 32.650 32.334 0.316 RESID 61 (K): H 8.090 8.090 8.238 -0.148 RESID 62 (Q): N 117.780 117.780 119.099 -1.319 RESID 62 (Q): HA 4.203 4.203 4.062 0.141 RESID 62 (Q): C 178.564 178.564 178.733 -0.169 RESID 62 (Q): CA 58.450 58.450 58.249 0.201 RESID 62 (Q): CB 29.140 29.140 28.867 0.272 RESID 62 (Q): H 7.360 7.360 7.550 -0.190 RESID 63 (L): N 119.930 119.930 122.984 -3.054 RESID 63 (L): HA 4.218 4.218 4.137 0.081 RESID 63 (L): C 179.440 179.440 177.826 1.614 RESID 63 (L): CA 58.550 58.550 57.559 0.991 RESID 63 (L): CB 41.910 41.910 41.895 0.015 RESID 63 (L): H 8.075 8.075 8.777 -0.702 RESID 64 (I): N 120.280 120.280 120.327 -0.047 RESID 64 (I): HA 3.600 3.600 3.598 0.002 RESID 64 (I): C 177.950 177.950 177.876 0.074 RESID 64 (I): CA 65.250 65.250 65.757 -0.507 RESID 64 (I): CB 37.320 37.320 37.261 0.059 RESID 64 (I): H 8.466 8.466 8.600 -0.134 RESID 65 (A): N 122.590 122.590 122.221 0.369 RESID 65 (A): HA 4.185 4.185 3.772 0.413 RESID 65 (A): C 181.010 181.010 178.757 2.253 RESID 65 (A): CA 55.220 55.220 55.124 0.096 RESID 65 (A): CB 18.450 18.450 17.820 0.630 RESID 65 (A): H 7.496 7.496 8.244 -0.748 RESID 66 (L): N 115.599 115.599 120.303 -4.704 RESID 66 (L): HA 4.100 4.100 3.818 0.282 RESID 66 (L): C 179.380 179.380 178.884 0.496 RESID 66 (L): CA 57.930 57.930 57.614 0.316 RESID 66 (L): CB 41.410 41.410 41.521 -0.111 RESID 66 (L): H 8.139 8.139 7.807 0.332 RESID 67 (A): N 122.670 122.670 120.806 1.864 RESID 67 (A): HA 3.958 3.958 4.011 -0.053 RESID 67 (A): C 180.060 180.060 179.492 0.568 RESID 67 (A): CA 55.750 55.750 55.365 0.385 RESID 67 (A): CB 19.220 19.220 18.278 0.942 RESID 67 (A): H 8.770 8.770 8.983 -0.213 RESID 68 (A): N 120.580 120.580 122.159 -1.579 RESID 68 (A): HA 4.142 4.142 4.445 -0.303 RESID 68 (A): C 179.540 179.540 179.546 -0.006 RESID 68 (A): CA 55.450 55.450 54.765 0.685 RESID 68 (A): CB 18.220 18.220 19.108 -0.888 RESID 68 (A): H 8.604 8.604 8.461 0.143 RESID 69 (Y): HA 4.345 4.345 4.341 0.004 RESID 69 (Y): CA 57.750 57.750 57.612 0.138 RESID 69 (Y): CB 38.580 38.580 36.205 2.375 RESID 71 (A): HA 4.000 4.000 3.809 0.191 RESID 71 (A): C 179.540 179.540 179.590 -0.050 RESID 71 (A): CA 54.850 54.850 55.474 -0.624 RESID 71 (A): CB 19.650 19.650 18.273 1.377 RESID 72 (K): N 114.680 114.680 116.257 -1.577 RESID 72 (K): HA 3.904 3.904 3.949 -0.045 RESID 72 (K): C 177.120 177.120 179.019 -1.899 RESID 72 (K): CA 58.230 58.230 59.794 -1.564 RESID 72 (K): CB 32.340 32.340 32.561 -0.221 RESID 72 (K): H 7.080 7.080 8.204 -1.124 RESID 73 (H): N 113.498 113.498 116.495 -2.997 RESID 73 (H): HA 4.826 4.826 4.565 0.261 RESID 73 (H): C 173.660 173.660 175.665 -2.005 RESID 73 (H): CA 54.380 54.380 57.344 -2.964 RESID 73 (H): CB 30.350 30.350 31.591 -1.241 RESID 73 (H): H 7.250 7.250 7.537 -0.287 RESID 74 (C): N 123.830 123.830 121.928 1.902 RESID 74 (C): HA 4.150 4.150 4.124 0.026 RESID 74 (C): C 176.480 176.480 174.066 2.414 RESID 74 (C): CA 60.250 60.250 59.826 0.424 RESID 74 (C): CB 29.930 29.930 26.978 2.952 RESID 74 (C): H 7.140 7.140 8.585 -1.445 RESID 75 (Q): N 128.740 128.740 127.394 1.346 RESID 75 (Q): HA 4.685 4.685 4.329 0.356 RESID 75 (Q): C 176.090 176.090 175.145 0.945 RESID 75 (Q): CA 54.900 54.900 55.020 -0.120 RESID 75 (Q): CB 29.840 29.840 27.553 2.287 RESID 75 (Q): H 9.088 9.088 8.355 0.733 RESID 76 (E): N 123.190 123.190 123.365 -0.175 RESID 76 (E): HA 4.480 4.480 4.471 0.009 RESID 76 (E): C 177.030 177.030 174.202 2.828 RESID 76 (E): CA 56.210 56.210 55.949 0.261 RESID 76 (E): CB 30.660 30.660 32.061 -1.401 RESID 76 (E): H 8.390 8.390 7.824 0.566 RESID 77 (N): N 124.760 124.760 119.748 5.012 RESID 77 (N): HA 4.549 4.549 4.771 -0.222 RESID 77 (N): C 176.070 176.070 175.246 0.824 RESID 77 (N): CA 55.100 55.100 52.784 2.316 RESID 77 (N): CB 38.650 38.650 39.654 -1.004 RESID 77 (N): H 8.848 8.848 8.688 0.160 RESID 78 (K): N 120.810 120.810 121.853 -1.043 RESID 78 (K): HA 4.460 4.460 4.212 0.248 RESID 78 (K): C 175.230 175.230 175.613 -0.383 RESID 78 (K): CA 54.920 54.920 57.018 -2.098 RESID 78 (K): CB 31.020 31.020 33.128 -2.108 RESID 78 (K): H 8.636 8.636 7.992 0.644 RESID 80 (P): HA 4.710 4.710 4.538 0.172 RESID 80 (P): CA 62.850 62.850 63.195 -0.345 RESID 80 (P): CB 32.150 32.150 33.061 -0.911 RESID 81 (V): HA 3.578 3.578 4.356 -0.778 RESID 81 (V): CA 62.350 62.350 58.190 4.160 RESID 81 (V): CB 31.616 31.616 32.043 -0.427 RESID 82 (P): HA 4.850 4.850 4.072 0.778 RESID 82 (P): CA 63.350 63.350 62.348 1.002 RESID 82 (P): CB 32.050 32.050 32.330 -0.280 RESID 83 (F): HA 4.160 4.160 4.235 -0.075 RESID 83 (F): CA 58.950 58.950 59.315 -0.365 RESID 83 (F): CB 38.250 38.250 36.323 1.927 RESID 84 (C): HA 4.597 4.597 4.890 -0.293 RESID 84 (C): CA 56.750 56.750 55.858 0.893 RESID 84 (C): CB 30.150 30.150 30.476 -0.326 RESID 85 (L): N 119.930 119.930 121.769 -1.839 RESID 85 (L): HA 3.958 3.958 4.073 -0.115 RESID 85 (L): CA 59.350 59.350 57.624 1.726 RESID 85 (L): CB 38.180 38.180 39.668 -1.488 RESID 85 (L): H 8.220 8.220 8.542 -0.322 RESID 86 (N): N 115.750 115.750 117.764 -2.014 RESID 86 (N): HA 4.580 4.580 4.560 0.020 RESID 86 (N): CA 51.860 51.860 55.551 -3.691 RESID 86 (N): CB 38.610 38.610 38.696 -0.086 RESID 86 (N): H 7.789 7.789 8.162 -0.373 RESID 87 (I): N 123.260 123.260 118.072 5.188 RESID 87 (I): HA 4.220 4.220 4.049 0.171 RESID 87 (I): CA 61.850 61.850 61.734 0.116 RESID 87 (I): CB 41.330 41.330 37.940 3.390 RESID 87 (I): H 7.160 7.160 8.625 -1.465 RESID 88 (K): HA 4.450 4.450 4.284 0.166 RESID 88 (K): CA 54.530 54.530 56.091 -1.561 RESID 88 (K): CB 31.450 31.450 30.354 1.096 RESID 89 (Q): HA 4.450 4.450 4.572 -0.122 RESID 89 (Q): CA 56.210 56.210 54.862 1.348 RESID 89 (Q): CB 29.250 29.250 30.216 -0.966 N HA C CA CB H RESID 3 (Q): 3.784 -0.145 0.822 0.210 0.890 0.229 RESID 4 (S): 0.990 0.138 -0.188 -4.169 1.360 -0.432 RESID 5 (P): ----- 0.050 2.020 0.637 0.143 ----- RESID 6 (G): 2.477 ----- 0.526 1.146 ----- 0.850 RESID 7 (D): -1.995 0.338 0.544 -2.335 0.429 -0.326 RESID 8 (S): 2.044 0.067 -0.541 -1.247 0.262 -0.216 RESID 9 (R): 0.733 0.084 -0.932 -0.221 0.497 0.783 RESID 10 (R): -0.013 0.017 -0.598 -0.163 0.479 -0.296 RESID 11 (L): 0.772 0.134 1.142 -0.484 0.568 -0.439 RESID 12 (S): 1.154 0.121 0.418 -0.899 0.476 0.469 RESID 13 (I): 1.489 -0.087 -0.050 0.272 0.080 0.701 RESID 14 (Q): -0.758 0.209 0.836 -0.172 -0.627 -0.722 RESID 15 (R): 0.815 0.070 1.196 -0.231 0.076 0.205 RESID 16 (A): 0.312 -0.181 0.352 0.571 0.132 0.560 RESID 17 (I): -1.378 0.202 0.222 -1.062 -0.381 -0.324 RESID 18 (Q): -0.358 0.202 1.090 -0.110 -0.423 -0.631 RESID 19 (S): -0.076 0.176 0.328 -0.104 0.137 0.117 RESID 20 (L): 1.096 0.091 -0.774 0.317 0.465 0.150 RESID 21 (V): 0.995 -0.174 0.698 -0.505 0.441 -0.445 RESID 22 (H): -3.758 -0.050 1.454 -0.179 -2.007 0.140 RESID 23 (A): 0.752 -0.028 1.308 0.775 0.905 0.185 RESID 24 (A): -2.933 0.005 -1.157 -0.195 -0.235 0.502 RESID 25 (Q): -4.983 0.323 -1.240 -1.972 0.621 -0.860 RESID 26 (C): 4.221 -0.281 2.920 1.899 1.023 -0.930 RESID 27 (R): 2.801 0.119 1.153 -0.373 1.204 0.409 RESID 28 (N): -1.555 0.042 0.931 -1.181 -1.045 -0.316 RESID 29 (A): 3.664 -0.073 1.289 0.193 -0.832 0.580 RESID 30 (N): 0.383 -0.025 -0.012 -0.092 0.045 0.070 RESID 31 (C): 0.373 -0.188 2.872 1.302 1.290 -0.333 RESID 32 (S): 1.209 -0.013 1.670 1.157 1.546 0.449 RESID 33 (L): 2.106 -0.302 1.671 2.297 -1.763 0.846 RESID 34 (P): ----- -0.017 0.062 0.057 0.049 ----- RESID 35 (S): -2.019 -0.150 -1.754 -1.168 0.167 -0.266 RESID 36 (C): 3.439 0.169 0.869 1.469 2.333 -0.909 RESID 37 (Q): -3.159 0.205 1.408 0.716 -0.374 -0.378 RESID 38 (K): -2.220 0.066 -0.150 0.185 0.443 -0.051 RESID 39 (M): -0.102 0.408 1.334 -0.973 0.463 0.609 RESID 40 (K): 0.879 -0.241 0.996 1.290 0.274 0.840 RESID 41 (R): 0.127 0.028 1.991 0.996 -0.198 -0.764 RESID 42 (V): 1.216 -0.237 0.515 1.253 -1.034 -0.062 RESID 43 (V): -1.379 0.010 1.068 -0.341 -0.051 -0.177 RESID 44 (Q): 2.807 -0.069 0.934 0.540 -0.039 -0.252 RESID 45 (H): -1.026 -0.054 1.094 0.291 -2.802 0.182 RESID 46 (T): -3.695 -0.163 -1.116 -0.688 0.313 -0.419 RESID 47 (K): -0.073 -0.077 -0.512 0.286 0.029 -0.240 RESID 48 (G): -1.447 ----- -0.298 -0.485 ----- -0.817 RESID 49 (C): 1.800 -0.394 2.179 2.825 2.996 -1.033 RESID 50 (K): 4.525 0.488 0.267 -2.828 0.780 0.610 RESID 51 (R): 4.674 0.286 -0.167 0.844 2.861 0.297 RESID 52 (K): -0.748 0.518 -0.996 -1.846 0.277 0.247 RESID 53 (T): 4.535 -0.069 -1.003 -0.437 0.753 -0.370 RESID 54 (N): -1.888 0.419 -0.191 -2.150 -0.432 0.398 RESID 55 (G): 3.283 ----- 1.371 1.721 ----- 0.438 RESID 56 (G): -1.401 ----- -1.228 0.099 ----- 0.363 RESID 57 (C): 1.814 -0.360 1.810 0.786 2.931 0.128 RESID 58 (P): ----- -0.345 ----- 2.318 2.113 ----- RESID 59 (I): -2.317 -0.405 2.647 1.904 -0.167 -0.834 RESID 60 (C): 4.511 -0.006 1.394 2.325 2.063 0.537 RESID 61 (K): -2.804 -0.114 1.350 0.483 0.316 -0.148 RESID 62 (Q): -1.319 0.141 -0.169 0.201 0.272 -0.190 RESID 63 (L): -3.054 0.081 1.614 0.991 0.015 -0.702 RESID 64 (I): -0.047 0.002 0.074 -0.507 0.059 -0.134 RESID 65 (A): 0.369 0.413 2.253 0.096 0.630 -0.748 RESID 66 (L): -4.704 0.282 0.496 0.316 -0.111 0.332 RESID 67 (A): 1.864 -0.053 0.568 0.385 0.942 -0.213 RESID 68 (A): -1.579 -0.303 -0.006 0.685 -0.888 0.143 RESID 69 (Y): ----- 0.004 ----- 0.138 2.375 ----- RESID 71 (A): ----- 0.191 -0.050 -0.624 1.377 ----- RESID 72 (K): -1.577 -0.045 -1.899 -1.564 -0.221 -1.124 RESID 73 (H): -2.997 0.261 -2.005 -2.964 -1.241 -0.287 RESID 74 (C): 1.902 0.026 2.414 0.424 2.952 -1.445 RESID 75 (Q): 1.346 0.356 0.945 -0.120 2.287 0.733 RESID 76 (E): -0.175 0.009 2.828 0.261 -1.401 0.566 RESID 77 (N): 5.012 -0.222 0.824 2.316 -1.004 0.160 RESID 78 (K): -1.043 0.248 -0.383 -2.098 -2.108 0.644 RESID 80 (P): ----- 0.172 ----- -0.345 -0.911 ----- RESID 81 (V): ----- -0.778 ----- 4.160 -0.427 ----- RESID 82 (P): ----- 0.778 ----- 1.002 -0.280 ----- RESID 83 (F): ----- -0.075 ----- -0.365 1.927 ----- RESID 84 (C): ----- -0.293 ----- 0.893 -0.326 ----- RESID 85 (L): -1.839 -0.115 ----- 1.726 -1.488 -0.322 RESID 86 (N): -2.014 0.020 ----- -3.691 -0.086 -0.373 RESID 87 (I): 5.188 0.171 ----- 0.116 3.390 -1.465 RESID 88 (K): ----- 0.166 ----- -1.561 1.096 ----- RESID 89 (Q): ----- -0.122 ----- 1.348 -0.966 ----- DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 73 Average Difference: -0.261 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 90 Average Difference: -0.036 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.270 ppm Count: 74 Average Difference: -0.558 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 86 Average Difference: -0.057 +/- 1.395 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 82 Average Difference: -0.319 +/- 1.209 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 73 Average Difference: 0.076 +/- 0.563 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.146 0.269 RESID 2 (T): C 174.580 174.580 174.899 -0.319 RESID 2 (T): CA 62.450 62.450 64.673 -2.223 RESID 2 (T): CB 70.050 70.050 69.033 1.017 RESID 3 (Q): N 123.423 123.423 117.483 5.940 RESID 3 (Q): HA 4.480 4.480 4.579 -0.098 RESID 3 (Q): C 176.040 176.040 175.682 0.358 RESID 3 (Q): CA 55.950 55.950 55.592 0.358 RESID 3 (Q): CB 30.550 30.550 29.436 1.114 RESID 3 (Q): H 8.536 8.536 8.267 0.269 RESID 4 (S): N 119.390 119.390 118.402 0.988 RESID 4 (S): HA 4.834 4.834 4.672 0.162 RESID 4 (S): C 173.640 173.640 173.972 -0.332 RESID 4 (S): CA 56.250 56.250 60.819 -4.569 RESID 4 (S): CB 63.400 63.400 61.778 1.622 RESID 4 (S): H 8.150 8.150 8.026 0.124 RESID 5 (P): HA 4.480 4.480 4.479 0.001 RESID 5 (P): C 178.180 178.180 176.188 1.992 RESID 5 (P): CA 64.040 64.040 63.308 0.732 RESID 5 (P): CB 32.120 32.120 32.030 0.090 RESID 6 (G): N 108.600 108.600 105.695 2.905 RESID 6 (G): C 174.930 174.930 174.242 0.688 RESID 6 (G): CA 45.750 45.750 44.860 0.890 RESID 6 (G): H 8.470 8.470 7.549 0.921 RESID 7 (D): N 121.260 121.260 122.922 -1.662 RESID 7 (D): HA 4.660 4.660 4.353 0.307 RESID 7 (D): C 177.580 177.580 176.995 0.585 RESID 7 (D): CA 55.200 55.200 57.890 -2.690 RESID 7 (D): CB 41.400 41.400 41.129 0.271 RESID 7 (D): H 8.130 8.130 8.172 -0.042 RESID 8 (S): N 116.818 116.818 114.359 2.459 RESID 8 (S): HA 4.340 4.340 4.267 0.073 RESID 8 (S): C 176.310 176.310 176.653 -0.343 RESID 8 (S): CA 60.050 60.050 60.883 -0.834 RESID 8 (S): CB 63.190 63.190 63.108 0.082 RESID 8 (S): H 8.372 8.372 8.488 -0.116 RESID 9 (R): N 123.150 123.150 122.275 0.875 RESID 9 (R): HA 4.260 4.260 4.051 0.209 RESID 9 (R): C 177.710 177.710 178.518 -0.808 RESID 9 (R): CA 58.050 58.050 58.852 -0.802 RESID 9 (R): CB 30.350 30.350 30.073 0.277 RESID 9 (R): H 8.308 8.308 7.533 0.775 RESID 10 (R): N 119.940 119.940 119.049 0.891 RESID 10 (R): HA 4.110 4.110 4.161 -0.051 RESID 10 (R): C 178.180 178.180 179.107 -0.927 RESID 10 (R): CA 58.420 58.420 59.360 -0.940 RESID 10 (R): CB 30.260 30.260 30.142 0.118 RESID 10 (R): H 8.075 8.075 8.343 -0.268 RESID 11 (L): N 121.060 121.060 119.462 1.598 RESID 11 (L): HA 4.225 4.225 4.245 -0.020 RESID 11 (L): C 179.950 179.950 178.843 1.107 RESID 11 (L): CA 57.450 57.450 57.407 0.042 RESID 11 (L): CB 41.910 41.910 41.418 0.492 RESID 11 (L): H 8.160 8.160 8.630 -0.470 RESID 12 (S): N 116.470 116.470 116.504 -0.034 RESID 12 (S): HA 4.317 4.317 4.241 0.076 RESID 12 (S): C 176.960 176.960 176.453 0.507 RESID 12 (S): CA 60.760 60.760 61.669 -0.909 RESID 12 (S): CB 63.350 63.350 62.911 0.439 RESID 12 (S): H 8.179 8.179 7.713 0.466 RESID 13 (I): N 123.740 123.740 120.447 3.293 RESID 13 (I): HA 3.690 3.690 3.727 -0.037 RESID 13 (I): C 177.660 177.660 177.455 0.205 RESID 13 (I): CA 64.930 64.930 64.170 0.760 RESID 13 (I): CB 37.650 37.650 37.011 0.639 RESID 13 (I): H 8.130 8.130 7.530 0.600 RESID 14 (Q): N 119.220 119.220 121.432 -2.212 RESID 14 (Q): HA 4.040 4.040 3.857 0.183 RESID 14 (Q): C 179.490 179.490 178.231 1.259 RESID 14 (Q): CA 59.750 59.750 60.144 -0.394 RESID 14 (Q): CB 27.730 27.730 28.457 -0.727 RESID 14 (Q): H 8.113 8.113 8.892 -0.779 RESID 15 (R): N 119.160 119.160 118.111 1.049 RESID 15 (R): HA 4.150 4.150 4.335 -0.185 RESID 15 (R): C 179.460 179.460 178.381 1.079 RESID 15 (R): CA 59.150 59.150 59.106 0.044 RESID 15 (R): CB 30.090 30.090 30.018 0.072 RESID 15 (R): H 8.200 8.200 7.913 0.287 RESID 16 (A): N 124.140 124.140 124.007 0.133 RESID 16 (A): HA 3.990 3.990 4.149 -0.159 RESID 16 (A): C 180.230 180.230 179.809 0.421 RESID 16 (A): CA 55.550 55.550 54.956 0.593 RESID 16 (A): CB 18.750 18.750 18.517 0.233 RESID 16 (A): H 8.071 8.071 7.520 0.551 RESID 17 (I): N 118.180 118.180 119.673 -1.493 RESID 17 (I): HA 3.712 3.712 3.456 0.256 RESID 17 (I): C 178.210 178.210 178.012 0.198 RESID 17 (I): CA 64.870 64.870 65.986 -1.116 RESID 17 (I): CB 37.640 37.640 37.774 -0.134 RESID 17 (I): H 8.534 8.534 8.704 -0.170 RESID 18 (Q): N 118.960 118.960 119.317 -0.357 RESID 18 (Q): HA 4.134 4.134 3.873 0.261 RESID 18 (Q): C 180.050 180.050 178.944 1.106 RESID 18 (Q): CA 59.340 59.340 59.623 -0.283 RESID 18 (Q): CB 28.030 28.030 28.418 -0.388 RESID 18 (Q): H 8.200 8.200 8.875 -0.675 RESID 19 (S): N 116.320 116.320 116.181 0.139 RESID 19 (S): HA 4.388 4.388 4.230 0.158 RESID 19 (S): C 176.460 176.460 176.332 0.128 RESID 19 (S): CA 62.250 62.250 62.451 -0.201 RESID 19 (S): CB 63.270 63.270 63.086 0.184 RESID 19 (S): H 8.190 8.190 8.279 -0.089 RESID 20 (L): N 125.540 125.540 124.688 0.852 RESID 20 (L): HA 4.075 4.075 4.015 0.060 RESID 20 (L): C 177.640 177.640 178.482 -0.842 RESID 20 (L): CA 58.750 58.750 58.432 0.318 RESID 20 (L): CB 42.390 42.390 42.013 0.377 RESID 20 (L): H 8.290 8.290 7.991 0.299 RESID 21 (V): N 118.690 118.690 118.734 -0.044 RESID 21 (V): HA 3.356 3.356 3.437 -0.081 RESID 21 (V): C 178.770 178.770 177.582 1.188 RESID 21 (V): CA 66.850 66.850 67.606 -0.756 RESID 21 (V): CB 31.450 31.450 31.646 -0.196 RESID 21 (V): H 8.532 8.532 8.970 -0.438 RESID 22 (H): N 116.230 116.230 119.429 -3.199 RESID 22 (H): HA 4.230 4.230 4.203 0.027 RESID 22 (H): C 178.420 178.420 176.885 1.535 RESID 22 (H): CA 59.980 59.980 60.138 -0.158 RESID 22 (H): CB 27.830 27.830 29.811 -1.981 RESID 22 (H): H 7.980 7.980 8.261 -0.281 RESID 23 (A): N 121.520 121.520 120.979 0.541 RESID 23 (A): HA 4.225 4.225 4.160 0.065 RESID 23 (A): C 179.540 179.540 178.440 1.100 RESID 23 (A): CA 55.250 55.250 54.782 0.468 RESID 23 (A): CB 19.550 19.550 18.619 0.931 RESID 23 (A): H 8.640 8.640 8.497 0.143 RESID 24 (A): N 116.860 116.860 119.360 -2.500 RESID 24 (A): HA 4.100 4.100 4.094 0.006 RESID 24 (A): C 178.130 178.130 178.898 -0.768 RESID 24 (A): CA 54.090 54.090 54.277 -0.187 RESID 24 (A): CB 18.750 18.750 18.646 0.104 RESID 24 (A): H 8.260 8.260 7.600 0.660 RESID 25 (Q): N 112.450 112.450 117.216 -4.766 RESID 25 (Q): HA 4.495 4.495 4.193 0.302 RESID 25 (Q): C 174.940 174.940 176.059 -1.119 RESID 25 (Q): CA 54.650 54.650 57.098 -2.448 RESID 25 (Q): CB 30.650 30.650 30.020 0.630 RESID 25 (Q): H 7.260 7.260 8.195 -0.935 RESID 26 (C): N 124.510 124.510 120.490 4.020 RESID 26 (C): HA 3.915 3.915 4.240 -0.325 RESID 26 (C): C 176.690 176.690 173.422 3.268 RESID 26 (C): CA 60.980 60.980 58.784 2.196 RESID 26 (C): CB 29.350 29.350 28.624 0.726 RESID 26 (C): H 7.365 7.365 8.317 -0.952 RESID 27 (R): N 129.870 129.870 127.390 2.480 RESID 27 (R): HA 4.635 4.635 4.559 0.076 RESID 27 (R): C 175.660 175.660 174.404 1.256 RESID 27 (R): CA 54.550 54.550 54.499 0.051 RESID 27 (R): CB 30.350 30.350 29.222 1.128 RESID 27 (R): H 8.880 8.880 8.578 0.302 RESID 28 (N): N 120.810 120.810 121.839 -1.029 RESID 28 (N): HA 4.870 4.870 4.784 0.086 RESID 28 (N): C 176.120 176.120 175.386 0.734 RESID 28 (N): CA 51.930 51.930 53.130 -1.200 RESID 28 (N): CB 39.060 39.060 40.227 -1.167 RESID 28 (N): H 7.980 7.980 8.237 -0.257 RESID 29 (A): N 130.470 130.470 126.785 3.685 RESID 29 (A): HA 4.133 4.133 4.197 -0.064 RESID 29 (A): C 178.380 178.380 177.077 1.303 RESID 29 (A): CA 54.290 54.290 54.095 0.195 RESID 29 (A): CB 18.370 18.370 19.201 -0.831 RESID 29 (A): H 9.134 9.134 8.548 0.586 RESID 30 (N): N 114.590 114.590 114.537 0.053 RESID 30 (N): HA 4.875 4.875 4.927 -0.052 RESID 30 (N): C 174.530 174.530 174.674 -0.144 RESID 30 (N): CA 51.930 51.930 51.621 0.309 RESID 30 (N): CB 38.910 38.910 38.745 0.165 RESID 30 (N): H 8.114 8.114 8.106 0.008 RESID 31 (C): N 123.270 123.270 122.681 0.589 RESID 31 (C): HA 4.050 4.050 4.297 -0.247 RESID 31 (C): C 177.170 177.170 174.404 2.766 RESID 31 (C): CA 61.880 61.880 59.299 2.581 RESID 31 (C): CB 30.010 30.010 29.091 0.919 RESID 31 (C): H 7.210 7.210 7.514 -0.304 RESID 32 (S): N 124.300 124.300 121.820 2.480 RESID 32 (S): HA 4.609 4.609 4.615 -0.006 RESID 32 (S): C 175.020 175.020 173.398 1.622 RESID 32 (S): CA 58.010 58.010 57.197 0.812 RESID 32 (S): CB 64.120 64.120 63.129 0.991 RESID 32 (S): H 8.767 8.767 8.283 0.484 RESID 33 (L): N 128.860 128.860 126.542 2.318 RESID 33 (L): HA 4.538 4.538 4.924 -0.386 RESID 33 (L): C 177.230 177.230 174.852 2.378 RESID 33 (L): CA 54.450 54.450 51.284 3.166 RESID 33 (L): CB 40.970 40.970 42.678 -1.708 RESID 33 (L): H 8.546 8.546 7.520 1.026 RESID 34 (P): HA 4.370 4.370 4.369 0.001 RESID 34 (P): C 178.640 178.640 178.433 0.207 RESID 34 (P): CA 65.530 65.530 65.569 -0.039 RESID 34 (P): CB 31.970 31.970 31.914 0.056 RESID 35 (S): N 111.940 111.940 113.890 -1.950 RESID 35 (S): HA 4.127 4.127 4.425 -0.298 RESID 35 (S): C 174.750 174.750 176.084 -1.334 RESID 35 (S): CA 60.100 60.100 61.694 -1.593 RESID 35 (S): CB 62.910 62.910 62.837 0.074 RESID 35 (S): H 8.350 8.350 8.665 -0.315 RESID 36 (C): N 125.790 125.790 123.320 2.470 RESID 36 (C): HA 4.215 4.215 4.169 0.046 RESID 36 (C): C 177.070 177.070 176.095 0.975 RESID 36 (C): CA 63.900 63.900 61.742 2.158 RESID 36 (C): CB 29.650 29.650 26.753 2.897 RESID 36 (C): H 7.490 7.490 8.133 -0.643 RESID 37 (Q): N 115.860 115.860 119.078 -3.218 RESID 37 (Q): HA 4.010 4.010 3.835 0.175 RESID 37 (Q): C 179.690 179.690 178.336 1.354 RESID 37 (Q): CA 59.980 59.980 59.218 0.762 RESID 37 (Q): CB 27.820 27.820 28.217 -0.397 RESID 37 (Q): H 8.170 8.170 8.714 -0.544 RESID 38 (K): N 117.470 117.470 119.623 -2.153 RESID 38 (K): HA 4.060 4.060 3.999 0.061 RESID 38 (K): C 179.230 179.230 179.221 0.009 RESID 38 (K): CA 59.450 59.450 59.292 0.158 RESID 38 (K): CB 32.650 32.650 32.216 0.434 RESID 38 (K): H 7.920 7.920 7.976 -0.056 RESID 39 (M): N 118.050 118.050 118.111 -0.061 RESID 39 (M): HA 4.559 4.559 4.132 0.427 RESID 39 (M): C 179.720 179.720 178.529 1.191 RESID 39 (M): CA 57.250 57.250 58.401 -1.151 RESID 39 (M): CB 32.550 32.550 32.040 0.510 RESID 39 (M): H 8.370 8.370 7.692 0.678 RESID 40 (K): N 121.630 121.630 120.444 1.186 RESID 40 (K): HA 3.840 3.840 3.971 -0.131 RESID 40 (K): C 180.150 180.150 179.158 0.992 RESID 40 (K): CA 61.520 61.520 60.258 1.262 RESID 40 (K): CB 32.620 32.620 32.324 0.296 RESID 40 (K): H 9.490 9.490 8.593 0.897 RESID 41 (R): N 118.300 118.300 118.446 -0.146 RESID 41 (R): HA 4.180 4.180 4.162 0.018 RESID 41 (R): C 180.080 180.080 178.332 1.748 RESID 41 (R): CA 59.750 59.750 58.727 1.023 RESID 41 (R): CB 30.010 30.010 30.242 -0.232 RESID 41 (R): H 7.610 7.610 8.044 -0.434 RESID 42 (V): N 121.750 121.750 120.465 1.285 RESID 42 (V): HA 3.745 3.745 3.941 -0.196 RESID 42 (V): C 178.130 178.130 177.363 0.767 RESID 42 (V): CA 66.760 66.760 65.893 0.867 RESID 42 (V): CB 31.520 31.520 32.611 -1.091 RESID 42 (V): H 7.760 7.760 7.929 -0.169 RESID 43 (V): N 120.580 120.580 121.792 -1.212 RESID 43 (V): HA 3.531 3.531 3.544 -0.013 RESID 43 (V): C 179.310 179.310 178.075 1.235 RESID 43 (V): CA 67.120 67.120 67.386 -0.266 RESID 43 (V): CB 31.510 31.510 31.535 -0.025 RESID 43 (V): H 8.500 8.500 8.617 -0.117 RESID 44 (Q): N 119.280 119.280 116.412 2.868 RESID 44 (Q): HA 4.010 4.010 4.051 -0.041 RESID 44 (Q): C 179.330 179.330 178.414 0.916 RESID 44 (Q): CA 59.060 59.060 58.691 0.369 RESID 44 (Q): CB 28.030 28.030 28.108 -0.078 RESID 44 (Q): H 8.400 8.400 8.670 -0.270 RESID 45 (H): N 119.160 119.160 119.997 -0.837 RESID 45 (H): HA 4.283 4.283 4.308 -0.025 RESID 45 (H): C 178.250 178.250 177.307 0.943 RESID 45 (H): CA 59.950 59.950 60.012 -0.062 RESID 45 (H): CB 27.150 27.150 30.002 -2.852 RESID 45 (H): H 8.190 8.190 7.999 0.191 RESID 46 (T): N 111.110 111.110 114.476 -3.366 RESID 46 (T): HA 3.859 3.859 4.089 -0.230 RESID 46 (T): C 176.350 176.350 177.580 -1.230 RESID 46 (T): CA 65.670 65.670 66.076 -0.406 RESID 46 (T): CB 69.190 69.190 68.717 0.473 RESID 46 (T): H 7.980 7.980 8.444 -0.464 RESID 47 (K): N 120.510 120.510 119.634 0.876 RESID 47 (K): HA 4.090 4.090 4.170 -0.080 RESID 47 (K): C 178.150 178.150 178.392 -0.242 RESID 47 (K): CA 58.750 58.750 58.388 0.362 RESID 47 (K): CB 32.360 32.360 32.347 0.013 RESID 47 (K): H 7.410 7.410 7.694 -0.284 RESID 48 (G): N 104.210 104.210 104.809 -0.599 RESID 48 (G): C 174.220 174.220 174.856 -0.636 RESID 48 (G): CA 44.753 44.753 45.270 -0.517 RESID 48 (G): H 7.180 7.180 7.819 -0.639 RESID 49 (C): N 123.560 123.560 121.530 2.030 RESID 49 (C): HA 4.010 4.010 4.521 -0.511 RESID 49 (C): C 177.230 177.230 174.776 2.454 RESID 49 (C): CA 61.230 61.230 57.200 4.030 RESID 49 (C): CB 29.850 29.850 26.311 3.539 RESID 49 (C): H 6.981 6.981 7.763 -0.782 RESID 50 (K): N 128.350 128.350 122.550 5.800 RESID 50 (K): HA 4.524 4.524 4.118 0.406 RESID 50 (K): C 178.040 178.040 177.722 0.318 RESID 50 (K): CA 56.750 56.750 57.644 -0.894 RESID 50 (K): CB 32.950 32.950 31.842 1.108 RESID 50 (K): H 8.999 8.999 7.870 1.129 RESID 51 (R): N 122.550 122.550 118.479 4.071 RESID 51 (R): HA 4.428 4.428 4.165 0.263 RESID 51 (R): C 177.410 177.410 178.423 -1.013 RESID 51 (R): CA 57.750 57.750 57.005 0.744 RESID 51 (R): CB 31.860 31.860 28.965 2.895 RESID 51 (R): H 8.558 8.558 8.325 0.234 RESID 52 (K): N 119.040 119.040 120.659 -1.619 RESID 52 (K): HA 4.534 4.534 4.032 0.502 RESID 52 (K): C 177.610 177.610 178.491 -0.881 RESID 52 (K): CA 57.970 57.970 60.013 -2.043 RESID 52 (K): CB 32.350 32.350 31.952 0.398 RESID 52 (K): H 8.490 8.490 8.205 0.285 RESID 53 (T): N 113.034 113.034 107.869 5.165 RESID 53 (T): HA 4.160 4.160 4.302 -0.142 RESID 53 (T): C 175.610 175.610 176.871 -1.261 RESID 53 (T): CA 64.050 64.050 64.013 0.038 RESID 53 (T): CB 69.120 69.120 68.753 0.367 RESID 53 (T): H 7.760 7.760 8.179 -0.419 RESID 54 (N): N 119.860 119.860 120.600 -0.740 RESID 54 (N): HA 4.920 4.920 4.517 0.403 RESID 54 (N): C 176.330 176.330 176.927 -0.597 RESID 54 (N): CA 53.720 53.720 56.174 -2.454 RESID 54 (N): CB 38.350 38.350 38.570 -0.220 RESID 54 (N): H 8.290 8.290 7.975 0.315 RESID 55 (G): N 107.570 107.570 103.068 4.502 RESID 55 (G): C 175.660 175.660 174.570 1.090 RESID 55 (G): CA 45.938 45.938 44.228 1.710 RESID 55 (G): H 8.006 8.006 7.862 0.144 RESID 56 (G): N 107.290 107.290 108.618 -1.328 RESID 56 (G): C 173.710 173.710 174.825 -1.115 RESID 56 (G): CA 45.570 45.570 45.455 0.115 RESID 56 (G): H 7.840 7.840 7.512 0.328 RESID 57 (C): N 122.730 122.730 120.295 2.435 RESID 57 (C): HA 4.505 4.505 4.843 -0.338 RESID 57 (C): C 175.090 175.090 173.354 1.736 RESID 57 (C): CA 55.950 55.950 55.695 0.255 RESID 57 (C): CB 30.760 30.760 28.824 1.936 RESID 57 (C): H 8.048 8.048 7.842 0.206 RESID 58 (P): HA 4.338 4.338 4.685 -0.347 RESID 58 (P): CA 65.050 65.050 62.743 2.307 RESID 58 (P): CB 32.620 32.620 30.598 2.022 RESID 59 (I): N 121.256 121.256 123.200 -1.944 RESID 59 (I): HA 3.818 3.818 4.199 -0.381 RESID 59 (I): C 178.820 178.820 176.245 2.575 RESID 59 (I): CA 64.590 64.590 62.986 1.604 RESID 59 (I): CB 38.890 38.890 38.921 -0.031 RESID 59 (I): H 7.900 7.900 8.791 -0.891 RESID 60 (C): N 123.970 123.970 119.437 4.533 RESID 60 (C): HA 4.117 4.117 4.088 0.029 RESID 60 (C): C 178.110 178.110 176.695 1.415 RESID 60 (C): CA 66.090 66.090 63.828 2.262 RESID 60 (C): CB 29.150 29.150 27.015 2.135 RESID 60 (C): H 8.914 8.914 8.429 0.485 RESID 61 (K): N 117.210 117.210 119.965 -2.755 RESID 61 (K): HA 3.910 3.910 4.014 -0.104 RESID 61 (K): C 179.460 179.460 178.108 1.352 RESID 61 (K): CA 59.970 59.970 59.480 0.490 RESID 61 (K): CB 32.650 32.650 32.369 0.281 RESID 61 (K): H 8.090 8.090 8.235 -0.145 RESID 62 (Q): N 117.780 117.780 118.893 -1.113 RESID 62 (Q): HA 4.203 4.203 4.173 0.030 RESID 62 (Q): C 178.564 178.564 178.794 -0.230 RESID 62 (Q): CA 58.450 58.450 58.130 0.320 RESID 62 (Q): CB 29.140 29.140 28.982 0.158 RESID 62 (Q): H 7.360 7.360 7.562 -0.202 RESID 63 (L): N 119.930 119.930 123.483 -3.553 RESID 63 (L): HA 4.218 4.218 4.154 0.064 RESID 63 (L): C 179.440 179.440 177.766 1.674 RESID 63 (L): CA 58.550 58.550 57.558 0.992 RESID 63 (L): CB 41.910 41.910 41.867 0.043 RESID 63 (L): H 8.075 8.075 8.872 -0.797 RESID 64 (I): N 120.280 120.280 120.009 0.271 RESID 64 (I): HA 3.600 3.600 3.394 0.206 RESID 64 (I): C 177.950 177.950 177.607 0.343 RESID 64 (I): CA 65.250 65.250 65.491 -0.241 RESID 64 (I): CB 37.320 37.320 37.011 0.309 RESID 64 (I): H 8.466 8.466 8.569 -0.103 RESID 65 (A): N 122.590 122.590 121.859 0.731 RESID 65 (A): HA 4.185 4.185 3.708 0.477 RESID 65 (A): C 181.010 181.010 179.454 1.556 RESID 65 (A): CA 55.220 55.220 55.264 -0.044 RESID 65 (A): CB 18.450 18.450 18.164 0.286 RESID 65 (A): H 7.496 7.496 8.168 -0.672 RESID 66 (L): N 115.599 115.599 120.641 -5.042 RESID 66 (L): HA 4.100 4.100 4.036 0.064 RESID 66 (L): C 179.380 179.380 179.020 0.360 RESID 66 (L): CA 57.930 57.930 57.740 0.190 RESID 66 (L): CB 41.410 41.410 41.611 -0.201 RESID 66 (L): H 8.139 8.139 7.974 0.165 RESID 67 (A): N 122.670 122.670 121.084 1.586 RESID 67 (A): HA 3.958 3.958 4.029 -0.071 RESID 67 (A): C 180.060 180.060 179.585 0.475 RESID 67 (A): CA 55.750 55.750 55.259 0.491 RESID 67 (A): CB 19.220 19.220 18.288 0.932 RESID 67 (A): H 8.770 8.770 8.860 -0.090 RESID 68 (A): N 120.580 120.580 122.132 -1.552 RESID 68 (A): HA 4.142 4.142 4.618 -0.476 RESID 68 (A): C 179.540 179.540 180.044 -0.504 RESID 68 (A): CA 55.450 55.450 54.681 0.769 RESID 68 (A): CB 18.220 18.220 18.669 -0.449 RESID 68 (A): H 8.604 8.604 8.436 0.168 RESID 69 (Y): HA 4.345 4.345 4.376 -0.031 RESID 69 (Y): CA 57.750 57.750 59.698 -1.948 RESID 69 (Y): CB 38.580 38.580 37.749 0.831 RESID 71 (A): HA 4.000 4.000 3.869 0.131 RESID 71 (A): C 179.540 179.540 179.055 0.485 RESID 71 (A): CA 54.850 54.850 55.560 -0.711 RESID 71 (A): CB 19.650 19.650 18.076 1.574 RESID 72 (K): N 114.680 114.680 115.589 -0.909 RESID 72 (K): HA 3.904 3.904 4.002 -0.098 RESID 72 (K): C 177.120 177.120 177.840 -0.720 RESID 72 (K): CA 58.230 58.230 59.139 -0.909 RESID 72 (K): CB 32.340 32.340 32.661 -0.321 RESID 72 (K): H 7.080 7.080 8.103 -1.023 RESID 73 (H): N 113.498 113.498 115.305 -1.807 RESID 73 (H): HA 4.826 4.826 4.745 0.081 RESID 73 (H): C 173.660 173.660 173.996 -0.336 RESID 73 (H): CA 54.380 54.380 55.010 -0.630 RESID 73 (H): CB 30.350 30.350 31.105 -0.755 RESID 73 (H): H 7.250 7.250 8.054 -0.804 RESID 74 (C): N 123.830 123.830 121.539 2.291 RESID 74 (C): HA 4.150 4.150 4.244 -0.094 RESID 74 (C): C 176.480 176.480 173.954 2.526 RESID 74 (C): CA 60.250 60.250 58.092 2.158 RESID 74 (C): CB 29.930 29.930 28.168 1.762 RESID 74 (C): H 7.140 7.140 7.761 -0.621 RESID 75 (Q): N 128.740 128.740 126.499 2.241 RESID 75 (Q): HA 4.685 4.685 4.372 0.313 RESID 75 (Q): C 176.090 176.090 175.102 0.988 RESID 75 (Q): CA 54.900 54.900 54.833 0.068 RESID 75 (Q): CB 29.840 29.840 27.491 2.349 RESID 75 (Q): H 9.088 9.088 8.549 0.539 RESID 76 (E): N 123.190 123.190 123.683 -0.493 RESID 76 (E): HA 4.480 4.480 4.442 0.038 RESID 76 (E): C 177.030 177.030 174.880 2.150 RESID 76 (E): CA 56.210 56.210 55.769 0.441 RESID 76 (E): CB 30.660 30.660 32.090 -1.431 RESID 76 (E): H 8.390 8.390 7.900 0.490 RESID 77 (N): N 124.760 124.760 120.155 4.605 RESID 77 (N): HA 4.549 4.549 4.841 -0.292 RESID 77 (N): C 176.070 176.070 174.940 1.130 RESID 77 (N): CA 55.100 55.100 53.157 1.943 RESID 77 (N): CB 38.650 38.650 38.987 -0.337 RESID 77 (N): H 8.848 8.848 8.669 0.179 RESID 78 (K): N 120.810 120.810 120.007 0.803 RESID 78 (K): HA 4.460 4.460 4.437 0.023 RESID 78 (K): C 175.230 175.230 175.029 0.201 RESID 78 (K): CA 54.920 54.920 55.185 -0.265 RESID 78 (K): CB 31.020 31.020 32.753 -1.733 RESID 78 (K): H 8.636 8.636 7.859 0.777 RESID 80 (P): HA 4.710 4.710 4.355 0.355 RESID 80 (P): CA 62.850 62.850 63.691 -0.841 RESID 80 (P): CB 32.150 32.150 31.998 0.152 RESID 81 (V): HA 3.578 3.578 4.371 -0.793 RESID 81 (V): CA 62.350 62.350 58.840 3.510 RESID 81 (V): CB 31.616 31.616 33.557 -1.941 RESID 82 (P): HA 4.850 4.850 4.081 0.769 RESID 82 (P): CA 63.350 63.350 62.688 0.662 RESID 82 (P): CB 32.050 32.050 32.323 -0.273 RESID 83 (F): HA 4.160 4.160 4.436 -0.276 RESID 83 (F): CA 58.950 58.950 59.940 -0.990 RESID 83 (F): CB 38.250 38.250 36.326 1.924 RESID 84 (C): HA 4.597 4.597 4.720 -0.123 RESID 84 (C): CA 56.750 56.750 57.138 -0.388 RESID 84 (C): CB 30.150 30.150 30.630 -0.480 RESID 85 (L): N 119.930 119.930 121.006 -1.076 RESID 85 (L): HA 3.958 3.958 4.016 -0.058 RESID 85 (L): CA 59.350 59.350 57.042 2.308 RESID 85 (L): CB 38.180 38.180 39.804 -1.624 RESID 85 (L): H 8.220 8.220 8.495 -0.275 RESID 86 (N): N 115.750 115.750 114.357 1.393 RESID 86 (N): HA 4.580 4.580 4.805 -0.225 RESID 86 (N): CA 51.860 51.860 53.516 -1.656 RESID 86 (N): CB 38.610 38.610 40.025 -1.415 RESID 86 (N): H 7.789 7.789 8.193 -0.404 RESID 87 (I): N 123.260 123.260 118.477 4.783 RESID 87 (I): HA 4.220 4.220 4.087 0.133 RESID 87 (I): CA 61.850 61.850 61.712 0.138 RESID 87 (I): CB 41.330 41.330 38.055 3.275 RESID 87 (I): H 7.160 7.160 8.492 -1.332 RESID 88 (K): HA 4.450 4.450 4.361 0.089 RESID 88 (K): CA 54.530 54.530 55.484 -0.954 RESID 88 (K): CB 31.450 31.450 30.441 1.009 RESID 89 (Q): HA 4.450 4.450 4.526 -0.076 RESID 89 (Q): CA 56.210 56.210 54.765 1.445 RESID 89 (Q): CB 29.250 29.250 30.884 -1.634 N HA C CA CB H RESID 3 (Q): 5.940 -0.098 0.358 0.358 1.114 0.269 RESID 4 (S): 0.988 0.162 -0.332 -4.569 1.622 0.124 RESID 5 (P): ----- 0.001 1.992 0.732 0.090 ----- RESID 6 (G): 2.905 ----- 0.688 0.890 ----- 0.921 RESID 7 (D): -1.662 0.307 0.585 -2.690 0.271 -0.042 RESID 8 (S): 2.459 0.073 -0.343 -0.834 0.082 -0.116 RESID 9 (R): 0.875 0.209 -0.808 -0.802 0.277 0.775 RESID 10 (R): 0.891 -0.051 -0.927 -0.940 0.118 -0.268 RESID 11 (L): 1.598 -0.020 1.107 0.042 0.492 -0.470 RESID 12 (S): -0.034 0.076 0.507 -0.909 0.439 0.466 RESID 13 (I): 3.293 -0.037 0.205 0.760 0.639 0.600 RESID 14 (Q): -2.212 0.183 1.259 -0.394 -0.727 -0.779 RESID 15 (R): 1.049 -0.185 1.079 0.044 0.072 0.287 RESID 16 (A): 0.133 -0.159 0.421 0.593 0.233 0.551 RESID 17 (I): -1.493 0.256 0.198 -1.116 -0.134 -0.170 RESID 18 (Q): -0.357 0.261 1.106 -0.283 -0.388 -0.675 RESID 19 (S): 0.139 0.158 0.128 -0.201 0.184 -0.089 RESID 20 (L): 0.852 0.060 -0.842 0.318 0.377 0.299 RESID 21 (V): -0.044 -0.081 1.188 -0.756 -0.196 -0.438 RESID 22 (H): -3.199 0.027 1.535 -0.158 -1.981 -0.281 RESID 23 (A): 0.541 0.065 1.100 0.468 0.931 0.143 RESID 24 (A): -2.500 0.006 -0.768 -0.187 0.104 0.660 RESID 25 (Q): -4.766 0.302 -1.119 -2.448 0.630 -0.935 RESID 26 (C): 4.020 -0.325 3.268 2.196 0.726 -0.952 RESID 27 (R): 2.480 0.076 1.256 0.051 1.128 0.302 RESID 28 (N): -1.029 0.086 0.734 -1.200 -1.167 -0.257 RESID 29 (A): 3.685 -0.064 1.303 0.195 -0.831 0.586 RESID 30 (N): 0.053 -0.052 -0.144 0.309 0.165 0.008 RESID 31 (C): 0.589 -0.247 2.766 2.581 0.919 -0.304 RESID 32 (S): 2.480 -0.006 1.622 0.812 0.991 0.484 RESID 33 (L): 2.318 -0.386 2.378 3.166 -1.708 1.026 RESID 34 (P): ----- 0.001 0.207 -0.039 0.056 ----- RESID 35 (S): -1.950 -0.298 -1.334 -1.593 0.074 -0.315 RESID 36 (C): 2.470 0.046 0.975 2.158 2.897 -0.643 RESID 37 (Q): -3.218 0.175 1.354 0.762 -0.397 -0.544 RESID 38 (K): -2.153 0.061 0.009 0.158 0.434 -0.056 RESID 39 (M): -0.061 0.427 1.191 -1.151 0.510 0.678 RESID 40 (K): 1.186 -0.131 0.992 1.262 0.296 0.897 RESID 41 (R): -0.146 0.018 1.748 1.023 -0.232 -0.434 RESID 42 (V): 1.285 -0.196 0.767 0.867 -1.091 -0.169 RESID 43 (V): -1.212 -0.013 1.235 -0.266 -0.025 -0.117 RESID 44 (Q): 2.868 -0.041 0.916 0.369 -0.078 -0.270 RESID 45 (H): -0.837 -0.025 0.943 -0.062 -2.852 0.191 RESID 46 (T): -3.366 -0.230 -1.230 -0.406 0.473 -0.464 RESID 47 (K): 0.876 -0.080 -0.242 0.362 0.013 -0.284 RESID 48 (G): -0.599 ----- -0.636 -0.517 ----- -0.639 RESID 49 (C): 2.030 -0.511 2.454 4.030 3.539 -0.782 RESID 50 (K): 5.800 0.406 0.318 -0.894 1.108 1.129 RESID 51 (R): 4.071 0.263 -1.013 0.744 2.895 0.234 RESID 52 (K): -1.619 0.502 -0.881 -2.043 0.398 0.285 RESID 53 (T): 5.165 -0.142 -1.261 0.038 0.367 -0.419 RESID 54 (N): -0.740 0.403 -0.597 -2.454 -0.220 0.315 RESID 55 (G): 4.502 ----- 1.090 1.710 ----- 0.144 RESID 56 (G): -1.328 ----- -1.115 0.115 ----- 0.328 RESID 57 (C): 2.435 -0.338 1.736 0.255 1.936 0.206 RESID 58 (P): ----- -0.347 ----- 2.307 2.022 ----- RESID 59 (I): -1.944 -0.381 2.575 1.604 -0.031 -0.891 RESID 60 (C): 4.533 0.029 1.415 2.262 2.135 0.485 RESID 61 (K): -2.755 -0.104 1.352 0.490 0.281 -0.145 RESID 62 (Q): -1.113 0.030 -0.230 0.320 0.158 -0.202 RESID 63 (L): -3.553 0.064 1.674 0.992 0.043 -0.797 RESID 64 (I): 0.271 0.206 0.343 -0.241 0.309 -0.103 RESID 65 (A): 0.731 0.477 1.556 -0.044 0.286 -0.672 RESID 66 (L): -5.042 0.064 0.360 0.190 -0.201 0.165 RESID 67 (A): 1.586 -0.071 0.475 0.491 0.932 -0.090 RESID 68 (A): -1.552 -0.476 -0.504 0.769 -0.449 0.168 RESID 69 (Y): ----- -0.031 ----- -1.948 0.831 ----- RESID 71 (A): ----- 0.131 0.485 -0.711 1.574 ----- RESID 72 (K): -0.909 -0.098 -0.720 -0.909 -0.321 -1.023 RESID 73 (H): -1.807 0.081 -0.336 -0.630 -0.755 -0.804 RESID 74 (C): 2.291 -0.094 2.526 2.158 1.762 -0.621 RESID 75 (Q): 2.241 0.313 0.988 0.068 2.349 0.539 RESID 76 (E): -0.493 0.038 2.150 0.441 -1.431 0.490 RESID 77 (N): 4.605 -0.292 1.130 1.943 -0.337 0.179 RESID 78 (K): 0.803 0.023 0.201 -0.265 -1.733 0.777 RESID 80 (P): ----- 0.355 ----- -0.841 0.152 ----- RESID 81 (V): ----- -0.793 ----- 3.510 -1.941 ----- RESID 82 (P): ----- 0.769 ----- 0.662 -0.273 ----- RESID 83 (F): ----- -0.276 ----- -0.990 1.924 ----- RESID 84 (C): ----- -0.123 ----- -0.388 -0.480 ----- RESID 85 (L): -1.076 -0.058 ----- 2.308 -1.624 -0.275 RESID 86 (N): 1.393 -0.225 ----- -1.656 -1.415 -0.404 RESID 87 (I): 4.783 0.133 ----- 0.138 3.275 -1.332 RESID 88 (K): ----- 0.089 ----- -0.954 1.009 ----- RESID 89 (Q): ----- -0.076 ----- 1.445 -1.634 ----- DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 73 Average Difference: -0.527 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 90 Average Difference: -0.018 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.232 ppm Count: 74 Average Difference: -0.598 +/- 1.084 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 86 Average Difference: -0.125 +/- 1.408 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 82 Average Difference: -0.268 +/- 1.188 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 73 Average Difference: 0.049 +/- 0.544 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.454 -0.039 RESID 2 (T): C 174.580 174.580 173.732 0.848 RESID 2 (T): CA 62.450 62.450 61.921 0.529 RESID 2 (T): CB 70.050 70.050 69.669 0.381 RESID 3 (Q): N 123.423 123.423 120.825 2.598 RESID 3 (Q): HA 4.480 4.480 4.164 0.316 RESID 3 (Q): C 176.040 176.040 174.690 1.350 RESID 3 (Q): CA 55.950 55.950 56.131 -0.181 RESID 3 (Q): CB 30.550 30.550 27.406 3.144 RESID 3 (Q): H 8.536 8.536 8.868 -0.332 RESID 4 (S): N 119.390 119.390 115.826 3.564 RESID 4 (S): HA 4.834 4.834 4.589 0.245 RESID 4 (S): C 173.640 173.640 173.622 0.018 RESID 4 (S): CA 56.250 56.250 58.959 -2.709 RESID 4 (S): CB 63.400 63.400 62.708 0.692 RESID 4 (S): H 8.150 8.150 8.332 -0.182 RESID 5 (P): HA 4.480 4.480 4.444 0.036 RESID 5 (P): C 178.180 178.180 176.177 2.003 RESID 5 (P): CA 64.040 64.040 63.382 0.658 RESID 5 (P): CB 32.120 32.120 32.030 0.090 RESID 6 (G): N 108.600 108.600 106.591 2.009 RESID 6 (G): C 174.930 174.930 174.226 0.704 RESID 6 (G): CA 45.750 45.750 44.549 1.201 RESID 6 (G): H 8.470 8.470 7.777 0.693 RESID 7 (D): N 121.260 121.260 122.535 -1.275 RESID 7 (D): HA 4.660 4.660 4.335 0.325 RESID 7 (D): C 177.580 177.580 177.250 0.330 RESID 7 (D): CA 55.200 55.200 57.704 -2.504 RESID 7 (D): CB 41.400 41.400 41.103 0.297 RESID 7 (D): H 8.130 8.130 7.754 0.376 RESID 8 (S): N 116.818 116.818 114.262 2.556 RESID 8 (S): HA 4.340 4.340 4.292 0.048 RESID 8 (S): C 176.310 176.310 176.715 -0.405 RESID 8 (S): CA 60.050 60.050 61.620 -1.570 RESID 8 (S): CB 63.190 63.190 62.701 0.489 RESID 8 (S): H 8.372 8.372 8.661 -0.289 RESID 9 (R): N 123.150 123.150 122.628 0.522 RESID 9 (R): HA 4.260 4.260 4.141 0.119 RESID 9 (R): C 177.710 177.710 178.335 -0.625 RESID 9 (R): CA 58.050 58.050 58.493 -0.443 RESID 9 (R): CB 30.350 30.350 30.023 0.328 RESID 9 (R): H 8.308 8.308 7.479 0.829 RESID 10 (R): N 119.940 119.940 120.072 -0.132 RESID 10 (R): HA 4.110 4.110 4.137 -0.027 RESID 10 (R): C 178.180 178.180 179.017 -0.837 RESID 10 (R): CA 58.420 58.420 59.135 -0.715 RESID 10 (R): CB 30.260 30.260 29.812 0.448 RESID 10 (R): H 8.075 8.075 8.409 -0.334 RESID 11 (L): N 121.060 121.060 119.433 1.627 RESID 11 (L): HA 4.225 4.225 4.121 0.104 RESID 11 (L): C 179.950 179.950 178.698 1.252 RESID 11 (L): CA 57.450 57.450 58.328 -0.878 RESID 11 (L): CB 41.910 41.910 41.341 0.569 RESID 11 (L): H 8.160 8.160 8.826 -0.666 RESID 12 (S): N 116.470 116.470 115.936 0.534 RESID 12 (S): HA 4.317 4.317 4.170 0.147 RESID 12 (S): C 176.960 176.960 176.644 0.316 RESID 12 (S): CA 60.760 60.760 61.674 -0.914 RESID 12 (S): CB 63.350 63.350 62.714 0.636 RESID 12 (S): H 8.179 8.179 7.678 0.501 RESID 13 (I): N 123.740 123.740 121.297 2.443 RESID 13 (I): HA 3.690 3.690 3.584 0.106 RESID 13 (I): C 177.660 177.660 177.649 0.011 RESID 13 (I): CA 64.930 64.930 64.899 0.031 RESID 13 (I): CB 37.650 37.650 36.980 0.670 RESID 13 (I): H 8.130 8.130 7.771 0.359 RESID 14 (Q): N 119.220 119.220 120.935 -1.715 RESID 14 (Q): HA 4.040 4.040 3.822 0.218 RESID 14 (Q): C 179.490 179.490 178.491 0.999 RESID 14 (Q): CA 59.750 59.750 59.903 -0.153 RESID 14 (Q): CB 27.730 27.730 28.561 -0.831 RESID 14 (Q): H 8.113 8.113 8.849 -0.736 RESID 15 (R): N 119.160 119.160 117.994 1.166 RESID 15 (R): HA 4.150 4.150 4.087 0.063 RESID 15 (R): C 179.460 179.460 178.347 1.113 RESID 15 (R): CA 59.150 59.150 59.128 0.022 RESID 15 (R): CB 30.090 30.090 30.055 0.035 RESID 15 (R): H 8.200 8.200 8.320 -0.120 RESID 16 (A): N 124.140 124.140 124.132 0.008 RESID 16 (A): HA 3.990 3.990 4.161 -0.171 RESID 16 (A): C 180.230 180.230 179.789 0.441 RESID 16 (A): CA 55.550 55.550 54.935 0.615 RESID 16 (A): CB 18.750 18.750 18.542 0.208 RESID 16 (A): H 8.071 8.071 7.714 0.357 RESID 17 (I): N 118.180 118.180 119.961 -1.781 RESID 17 (I): HA 3.712 3.712 3.427 0.285 RESID 17 (I): C 178.210 178.210 177.779 0.431 RESID 17 (I): CA 64.870 64.870 66.054 -1.184 RESID 17 (I): CB 37.640 37.640 37.814 -0.174 RESID 17 (I): H 8.534 8.534 8.808 -0.274 RESID 18 (Q): N 118.960 118.960 118.868 0.092 RESID 18 (Q): HA 4.134 4.134 3.855 0.279 RESID 18 (Q): C 180.050 180.050 178.752 1.298 RESID 18 (Q): CA 59.340 59.340 59.506 -0.166 RESID 18 (Q): CB 28.030 28.030 28.510 -0.480 RESID 18 (Q): H 8.200 8.200 8.819 -0.619 RESID 19 (S): N 116.320 116.320 116.598 -0.278 RESID 19 (S): HA 4.388 4.388 4.130 0.258 RESID 19 (S): C 176.460 176.460 176.263 0.197 RESID 19 (S): CA 62.250 62.250 62.493 -0.243 RESID 19 (S): CB 63.270 63.270 63.044 0.227 RESID 19 (S): H 8.190 8.190 8.204 -0.014 RESID 20 (L): N 125.540 125.540 124.460 1.080 RESID 20 (L): HA 4.075 4.075 3.979 0.096 RESID 20 (L): C 177.640 177.640 178.519 -0.879 RESID 20 (L): CA 58.750 58.750 58.431 0.319 RESID 20 (L): CB 42.390 42.390 42.001 0.389 RESID 20 (L): H 8.290 8.290 8.020 0.270 RESID 21 (V): N 118.690 118.690 118.320 0.370 RESID 21 (V): HA 3.356 3.356 3.430 -0.074 RESID 21 (V): C 178.770 178.770 177.566 1.204 RESID 21 (V): CA 66.850 66.850 67.477 -0.627 RESID 21 (V): CB 31.450 31.450 31.587 -0.137 RESID 21 (V): H 8.532 8.532 8.960 -0.428 RESID 22 (H): N 116.230 116.230 119.404 -3.174 RESID 22 (H): HA 4.230 4.230 4.207 0.023 RESID 22 (H): C 178.420 178.420 176.875 1.545 RESID 22 (H): CA 59.980 59.980 60.198 -0.218 RESID 22 (H): CB 27.830 27.830 29.852 -2.022 RESID 22 (H): H 7.980 7.980 8.135 -0.155 RESID 23 (A): N 121.520 121.520 121.335 0.185 RESID 23 (A): HA 4.225 4.225 4.180 0.045 RESID 23 (A): C 179.540 179.540 178.603 0.937 RESID 23 (A): CA 55.250 55.250 54.920 0.330 RESID 23 (A): CB 19.550 19.550 18.578 0.972 RESID 23 (A): H 8.640 8.640 8.596 0.044 RESID 24 (A): N 116.860 116.860 119.434 -2.574 RESID 24 (A): HA 4.100 4.100 4.037 0.063 RESID 24 (A): C 178.130 178.130 179.536 -1.406 RESID 24 (A): CA 54.090 54.090 54.441 -0.351 RESID 24 (A): CB 18.750 18.750 18.644 0.106 RESID 24 (A): H 8.260 8.260 7.766 0.494 RESID 25 (Q): N 112.450 112.450 117.339 -4.889 RESID 25 (Q): HA 4.495 4.495 4.173 0.322 RESID 25 (Q): C 174.940 174.940 176.235 -1.295 RESID 25 (Q): CA 54.650 54.650 56.593 -1.943 RESID 25 (Q): CB 30.650 30.650 30.013 0.637 RESID 25 (Q): H 7.260 7.260 8.293 -1.033 RESID 26 (C): N 124.510 124.510 120.765 3.745 RESID 26 (C): HA 3.915 3.915 4.215 -0.300 RESID 26 (C): C 176.690 176.690 173.440 3.250 RESID 26 (C): CA 60.980 60.980 59.411 1.569 RESID 26 (C): CB 29.350 29.350 28.728 0.622 RESID 26 (C): H 7.365 7.365 8.442 -1.077 RESID 27 (R): N 129.870 129.870 126.937 2.933 RESID 27 (R): HA 4.635 4.635 4.555 0.080 RESID 27 (R): C 175.660 175.660 174.306 1.354 RESID 27 (R): CA 54.550 54.550 54.709 -0.159 RESID 27 (R): CB 30.350 30.350 29.374 0.976 RESID 27 (R): H 8.880 8.880 8.507 0.373 RESID 28 (N): N 120.810 120.810 121.972 -1.162 RESID 28 (N): HA 4.870 4.870 4.790 0.080 RESID 28 (N): C 176.120 176.120 175.182 0.938 RESID 28 (N): CA 51.930 51.930 53.120 -1.190 RESID 28 (N): CB 39.060 39.060 40.524 -1.464 RESID 28 (N): H 7.980 7.980 8.174 -0.194 RESID 29 (A): N 130.470 130.470 126.594 3.876 RESID 29 (A): HA 4.133 4.133 4.154 -0.021 RESID 29 (A): C 178.380 178.380 176.832 1.548 RESID 29 (A): CA 54.290 54.290 53.887 0.403 RESID 29 (A): CB 18.370 18.370 19.337 -0.967 RESID 29 (A): H 9.134 9.134 8.566 0.568 RESID 30 (N): N 114.590 114.590 114.534 0.056 RESID 30 (N): HA 4.875 4.875 4.916 -0.041 RESID 30 (N): C 174.530 174.530 173.789 0.741 RESID 30 (N): CA 51.930 51.930 52.023 -0.093 RESID 30 (N): CB 38.910 38.910 39.068 -0.158 RESID 30 (N): H 8.114 8.114 7.869 0.245 RESID 31 (C): N 123.270 123.270 121.373 1.897 RESID 31 (C): HA 4.050 4.050 4.256 -0.206 RESID 31 (C): C 177.170 177.170 173.922 3.248 RESID 31 (C): CA 61.880 61.880 59.048 2.832 RESID 31 (C): CB 30.010 30.010 28.816 1.194 RESID 31 (C): H 7.210 7.210 7.522 -0.312 RESID 32 (S): N 124.300 124.300 122.894 1.406 RESID 32 (S): HA 4.609 4.609 4.642 -0.033 RESID 32 (S): C 175.020 175.020 173.297 1.723 RESID 32 (S): CA 58.010 58.010 57.227 0.783 RESID 32 (S): CB 64.120 64.120 63.170 0.950 RESID 32 (S): H 8.767 8.767 8.319 0.448 RESID 33 (L): N 128.860 128.860 126.717 2.143 RESID 33 (L): HA 4.538 4.538 4.884 -0.346 RESID 33 (L): C 177.230 177.230 174.819 2.411 RESID 33 (L): CA 54.450 54.450 51.354 3.096 RESID 33 (L): CB 40.970 40.970 42.687 -1.717 RESID 33 (L): H 8.546 8.546 7.564 0.982 RESID 34 (P): HA 4.370 4.370 4.488 -0.118 RESID 34 (P): C 178.640 178.640 178.541 0.099 RESID 34 (P): CA 65.530 65.530 65.542 -0.012 RESID 34 (P): CB 31.970 31.970 31.650 0.320 RESID 35 (S): N 111.940 111.940 113.515 -1.575 RESID 35 (S): HA 4.127 4.127 4.380 -0.253 RESID 35 (S): C 174.750 174.750 176.371 -1.621 RESID 35 (S): CA 60.100 60.100 60.922 -0.822 RESID 35 (S): CB 62.910 62.910 62.768 0.142 RESID 35 (S): H 8.350 8.350 8.665 -0.315 RESID 36 (C): N 125.790 125.790 123.233 2.557 RESID 36 (C): HA 4.215 4.215 4.150 0.065 RESID 36 (C): C 177.070 177.070 176.185 0.885 RESID 36 (C): CA 63.900 63.900 61.643 2.257 RESID 36 (C): CB 29.650 29.650 26.735 2.915 RESID 36 (C): H 7.490 7.490 8.208 -0.718 RESID 37 (Q): N 115.860 115.860 119.121 -3.261 RESID 37 (Q): HA 4.010 4.010 3.816 0.194 RESID 37 (Q): C 179.690 179.690 178.353 1.337 RESID 37 (Q): CA 59.980 59.980 59.286 0.694 RESID 37 (Q): CB 27.820 27.820 28.255 -0.435 RESID 37 (Q): H 8.170 8.170 8.649 -0.479 RESID 38 (K): N 117.470 117.470 119.474 -2.004 RESID 38 (K): HA 4.060 4.060 3.991 0.069 RESID 38 (K): C 179.230 179.230 179.301 -0.071 RESID 38 (K): CA 59.450 59.450 59.276 0.174 RESID 38 (K): CB 32.650 32.650 32.198 0.452 RESID 38 (K): H 7.920 7.920 8.017 -0.097 RESID 39 (M): N 118.050 118.050 118.042 0.008 RESID 39 (M): HA 4.559 4.559 4.147 0.412 RESID 39 (M): C 179.720 179.720 178.490 1.230 RESID 39 (M): CA 57.250 57.250 58.295 -1.045 RESID 39 (M): CB 32.550 32.550 32.106 0.444 RESID 39 (M): H 8.370 8.370 7.657 0.713 RESID 40 (K): N 121.630 121.630 120.471 1.159 RESID 40 (K): HA 3.840 3.840 3.978 -0.138 RESID 40 (K): C 180.150 180.150 179.224 0.926 RESID 40 (K): CA 61.520 61.520 60.197 1.323 RESID 40 (K): CB 32.620 32.620 32.297 0.323 RESID 40 (K): H 9.490 9.490 8.588 0.902 RESID 41 (R): N 118.300 118.300 117.210 1.090 RESID 41 (R): HA 4.180 4.180 4.134 0.046 RESID 41 (R): C 180.080 180.080 177.452 2.628 RESID 41 (R): CA 59.750 59.750 58.518 1.232 RESID 41 (R): CB 30.010 30.010 30.209 -0.199 RESID 41 (R): H 7.610 7.610 7.926 -0.316 RESID 42 (V): N 121.750 121.750 118.108 3.642 RESID 42 (V): HA 3.745 3.745 4.058 -0.313 RESID 42 (V): C 178.130 178.130 177.540 0.590 RESID 42 (V): CA 66.760 66.760 63.716 3.044 RESID 42 (V): CB 31.520 31.520 32.435 -0.915 RESID 42 (V): H 7.760 7.760 7.693 0.067 RESID 43 (V): N 120.580 120.580 121.699 -1.119 RESID 43 (V): HA 3.531 3.531 3.587 -0.056 RESID 43 (V): C 179.310 179.310 178.440 0.870 RESID 43 (V): CA 67.120 67.120 67.319 -0.199 RESID 43 (V): CB 31.510 31.510 30.896 0.614 RESID 43 (V): H 8.500 8.500 8.552 -0.052 RESID 44 (Q): N 119.280 119.280 116.594 2.686 RESID 44 (Q): HA 4.010 4.010 4.053 -0.043 RESID 44 (Q): C 179.330 179.330 178.456 0.874 RESID 44 (Q): CA 59.060 59.060 58.886 0.174 RESID 44 (Q): CB 28.030 28.030 28.222 -0.192 RESID 44 (Q): H 8.400 8.400 8.596 -0.196 RESID 45 (H): N 119.160 119.160 120.020 -0.860 RESID 45 (H): HA 4.283 4.283 4.318 -0.035 RESID 45 (H): C 178.250 178.250 177.277 0.973 RESID 45 (H): CA 59.950 59.950 59.748 0.202 RESID 45 (H): CB 27.150 27.150 29.866 -2.716 RESID 45 (H): H 8.190 8.190 7.968 0.222 RESID 46 (T): N 111.110 111.110 114.733 -3.623 RESID 46 (T): HA 3.859 3.859 4.017 -0.158 RESID 46 (T): C 176.350 176.350 177.455 -1.105 RESID 46 (T): CA 65.670 65.670 66.341 -0.671 RESID 46 (T): CB 69.190 69.190 68.853 0.337 RESID 46 (T): H 7.980 7.980 8.428 -0.448 RESID 47 (K): N 120.510 120.510 120.804 -0.294 RESID 47 (K): HA 4.090 4.090 4.128 -0.038 RESID 47 (K): C 178.150 178.150 178.757 -0.607 RESID 47 (K): CA 58.750 58.750 59.331 -0.581 RESID 47 (K): CB 32.360 32.360 32.375 -0.015 RESID 47 (K): H 7.410 7.410 7.636 -0.226 RESID 48 (G): N 104.210 104.210 105.385 -1.175 RESID 48 (G): C 174.220 174.220 174.566 -0.346 RESID 48 (G): CA 44.753 44.753 45.581 -0.828 RESID 48 (G): H 7.180 7.180 8.053 -0.873 RESID 49 (C): N 123.560 123.560 121.250 2.310 RESID 49 (C): HA 4.010 4.010 4.465 -0.455 RESID 49 (C): C 177.230 177.230 174.426 2.804 RESID 49 (C): CA 61.230 61.230 57.753 3.477 RESID 49 (C): CB 29.850 29.850 26.588 3.261 RESID 49 (C): H 6.981 6.981 7.841 -0.860 RESID 50 (K): N 128.350 128.350 122.512 5.838 RESID 50 (K): HA 4.524 4.524 4.069 0.455 RESID 50 (K): C 178.040 178.040 177.589 0.451 RESID 50 (K): CA 56.750 56.750 57.931 -1.181 RESID 50 (K): CB 32.950 32.950 31.856 1.094 RESID 50 (K): H 8.999 8.999 8.046 0.953 RESID 51 (R): N 122.550 122.550 118.299 4.251 RESID 51 (R): HA 4.428 4.428 4.131 0.297 RESID 51 (R): C 177.410 177.410 178.384 -0.974 RESID 51 (R): CA 57.750 57.750 57.054 0.696 RESID 51 (R): CB 31.860 31.860 28.890 2.970 RESID 51 (R): H 8.558 8.558 8.368 0.190 RESID 52 (K): N 119.040 119.040 120.650 -1.610 RESID 52 (K): HA 4.534 4.534 4.026 0.508 RESID 52 (K): C 177.610 177.610 178.531 -0.921 RESID 52 (K): CA 57.970 57.970 60.085 -2.115 RESID 52 (K): CB 32.350 32.350 31.950 0.400 RESID 52 (K): H 8.490 8.490 8.192 0.298 RESID 53 (T): N 113.034 113.034 108.166 4.868 RESID 53 (T): HA 4.160 4.160 4.298 -0.138 RESID 53 (T): C 175.610 175.610 176.831 -1.221 RESID 53 (T): CA 64.050 64.050 64.208 -0.158 RESID 53 (T): CB 69.120 69.120 68.848 0.272 RESID 53 (T): H 7.760 7.760 8.141 -0.381 RESID 54 (N): N 119.860 119.860 121.995 -2.135 RESID 54 (N): HA 4.920 4.920 4.561 0.359 RESID 54 (N): C 176.330 176.330 176.687 -0.357 RESID 54 (N): CA 53.720 53.720 55.244 -1.524 RESID 54 (N): CB 38.350 38.350 38.550 -0.200 RESID 54 (N): H 8.290 8.290 7.985 0.305 RESID 55 (G): N 107.570 107.570 103.295 4.275 RESID 55 (G): C 175.660 175.660 174.504 1.156 RESID 55 (G): CA 45.938 45.938 44.279 1.659 RESID 55 (G): H 8.006 8.006 7.847 0.159 RESID 56 (G): N 107.290 107.290 108.733 -1.443 RESID 56 (G): C 173.710 173.710 174.738 -1.028 RESID 56 (G): CA 45.570 45.570 45.450 0.120 RESID 56 (G): H 7.840 7.840 7.635 0.205 RESID 57 (C): N 122.730 122.730 120.412 2.318 RESID 57 (C): HA 4.505 4.505 4.845 -0.340 RESID 57 (C): C 175.090 175.090 173.398 1.692 RESID 57 (C): CA 55.950 55.950 55.629 0.321 RESID 57 (C): CB 30.760 30.760 28.873 1.887 RESID 57 (C): H 8.048 8.048 7.855 0.193 RESID 58 (P): HA 4.338 4.338 4.702 -0.364 RESID 58 (P): CA 65.050 65.050 62.794 2.256 RESID 58 (P): CB 32.620 32.620 30.552 2.068 RESID 59 (I): N 121.256 121.256 123.045 -1.789 RESID 59 (I): HA 3.818 3.818 4.212 -0.394 RESID 59 (I): C 178.820 178.820 176.323 2.497 RESID 59 (I): CA 64.590 64.590 63.050 1.540 RESID 59 (I): CB 38.890 38.890 38.963 -0.073 RESID 59 (I): H 7.900 7.900 8.808 -0.908 RESID 60 (C): N 123.970 123.970 119.808 4.162 RESID 60 (C): HA 4.117 4.117 4.109 0.008 RESID 60 (C): C 178.110 178.110 176.755 1.355 RESID 60 (C): CA 66.090 66.090 63.871 2.219 RESID 60 (C): CB 29.150 29.150 27.131 2.019 RESID 60 (C): H 8.914 8.914 8.366 0.548 RESID 61 (K): N 117.210 117.210 119.960 -2.750 RESID 61 (K): HA 3.910 3.910 4.107 -0.197 RESID 61 (K): C 179.460 179.460 178.296 1.164 RESID 61 (K): CA 59.970 59.970 59.548 0.422 RESID 61 (K): CB 32.650 32.650 32.369 0.281 RESID 61 (K): H 8.090 8.090 8.249 -0.159 RESID 62 (Q): N 117.780 117.780 119.248 -1.468 RESID 62 (Q): HA 4.203 4.203 4.181 0.022 RESID 62 (Q): C 178.564 178.564 178.704 -0.140 RESID 62 (Q): CA 58.450 58.450 58.346 0.104 RESID 62 (Q): CB 29.140 29.140 28.936 0.204 RESID 62 (Q): H 7.360 7.360 7.582 -0.222 RESID 63 (L): N 119.930 119.930 123.340 -3.410 RESID 63 (L): HA 4.218 4.218 4.142 0.076 RESID 63 (L): C 179.440 179.440 177.890 1.550 RESID 63 (L): CA 58.550 58.550 57.752 0.798 RESID 63 (L): CB 41.910 41.910 41.831 0.079 RESID 63 (L): H 8.075 8.075 8.828 -0.753 RESID 64 (I): N 120.280 120.280 120.048 0.232 RESID 64 (I): HA 3.600 3.600 3.687 -0.087 RESID 64 (I): C 177.950 177.950 178.094 -0.144 RESID 64 (I): CA 65.250 65.250 65.686 -0.436 RESID 64 (I): CB 37.320 37.320 37.503 -0.183 RESID 64 (I): H 8.466 8.466 8.695 -0.229 RESID 65 (A): N 122.590 122.590 122.444 0.146 RESID 65 (A): HA 4.185 4.185 3.941 0.244 RESID 65 (A): C 181.010 181.010 179.370 1.640 RESID 65 (A): CA 55.220 55.220 55.400 -0.180 RESID 65 (A): CB 18.450 18.450 18.206 0.244 RESID 65 (A): H 7.496 7.496 8.156 -0.660 RESID 66 (L): N 115.599 115.599 120.638 -5.039 RESID 66 (L): HA 4.100 4.100 4.032 0.068 RESID 66 (L): C 179.380 179.380 179.183 0.197 RESID 66 (L): CA 57.930 57.930 57.858 0.072 RESID 66 (L): CB 41.410 41.410 41.588 -0.178 RESID 66 (L): H 8.139 8.139 8.206 -0.067 RESID 67 (A): N 122.670 122.670 120.587 2.083 RESID 67 (A): HA 3.958 3.958 4.018 -0.060 RESID 67 (A): C 180.060 180.060 179.585 0.475 RESID 67 (A): CA 55.750 55.750 55.312 0.438 RESID 67 (A): CB 19.220 19.220 18.155 1.065 RESID 67 (A): H 8.770 8.770 9.007 -0.237 RESID 68 (A): N 120.580 120.580 121.585 -1.005 RESID 68 (A): HA 4.142 4.142 4.171 -0.029 RESID 68 (A): C 179.540 179.540 179.736 -0.196 RESID 68 (A): CA 55.450 55.450 54.891 0.559 RESID 68 (A): CB 18.220 18.220 18.428 -0.208 RESID 68 (A): H 8.604 8.604 8.293 0.311 RESID 69 (Y): HA 4.345 4.345 4.409 -0.064 RESID 69 (Y): CA 57.750 57.750 60.121 -2.371 RESID 69 (Y): CB 38.580 38.580 37.308 1.272 RESID 71 (A): HA 4.000 4.000 3.937 0.063 RESID 71 (A): C 179.540 179.540 180.156 -0.616 RESID 71 (A): CA 54.850 54.850 55.138 -0.288 RESID 71 (A): CB 19.650 19.650 18.072 1.578 RESID 72 (K): N 114.680 114.680 117.329 -2.649 RESID 72 (K): HA 3.904 3.904 3.948 -0.044 RESID 72 (K): C 177.120 177.120 177.890 -0.770 RESID 72 (K): CA 58.230 58.230 58.748 -0.518 RESID 72 (K): CB 32.340 32.340 32.489 -0.148 RESID 72 (K): H 7.080 7.080 8.238 -1.158 RESID 73 (H): N 113.498 113.498 112.547 0.951 RESID 73 (H): HA 4.826 4.826 4.723 0.103 RESID 73 (H): C 173.660 173.660 174.600 -0.940 RESID 73 (H): CA 54.380 54.380 55.931 -1.550 RESID 73 (H): CB 30.350 30.350 30.618 -0.268 RESID 73 (H): H 7.250 7.250 7.841 -0.591 RESID 74 (C): N 123.830 123.830 121.615 2.215 RESID 74 (C): HA 4.150 4.150 4.326 -0.176 RESID 74 (C): C 176.480 176.480 173.771 2.709 RESID 74 (C): CA 60.250 60.250 57.251 2.999 RESID 74 (C): CB 29.930 29.930 27.192 2.738 RESID 74 (C): H 7.140 7.140 7.571 -0.431 RESID 75 (Q): N 128.740 128.740 127.257 1.483 RESID 75 (Q): HA 4.685 4.685 4.410 0.275 RESID 75 (Q): C 176.090 176.090 175.224 0.866 RESID 75 (Q): CA 54.900 54.900 54.979 -0.079 RESID 75 (Q): CB 29.840 29.840 27.611 2.229 RESID 75 (Q): H 9.088 9.088 8.647 0.441 RESID 76 (E): N 123.190 123.190 124.015 -0.825 RESID 76 (E): HA 4.480 4.480 4.547 -0.067 RESID 76 (E): C 177.030 177.030 174.885 2.145 RESID 76 (E): CA 56.210 56.210 55.525 0.685 RESID 76 (E): CB 30.660 30.660 32.778 -2.118 RESID 76 (E): H 8.390 8.390 7.914 0.476 RESID 77 (N): N 124.760 124.760 121.377 3.383 RESID 77 (N): HA 4.549 4.549 4.823 -0.274 RESID 77 (N): C 176.070 176.070 174.985 1.085 RESID 77 (N): CA 55.100 55.100 52.189 2.911 RESID 77 (N): CB 38.650 38.650 39.513 -0.863 RESID 77 (N): H 8.848 8.848 8.697 0.151 RESID 78 (K): N 120.810 120.810 121.211 -0.401 RESID 78 (K): HA 4.460 4.460 4.320 0.140 RESID 78 (K): C 175.230 175.230 175.816 -0.586 RESID 78 (K): CA 54.920 54.920 56.457 -1.537 RESID 78 (K): CB 31.020 31.020 33.406 -2.386 RESID 78 (K): H 8.636 8.636 8.344 0.292 RESID 80 (P): HA 4.710 4.710 4.497 0.213 RESID 80 (P): CA 62.850 62.850 63.233 -0.383 RESID 80 (P): CB 32.150 32.150 32.660 -0.510 RESID 81 (V): HA 3.578 3.578 4.234 -0.656 RESID 81 (V): CA 62.350 62.350 58.583 3.767 RESID 81 (V): CB 31.616 31.616 32.281 -0.665 RESID 82 (P): HA 4.850 4.850 3.869 0.981 RESID 82 (P): CA 63.350 63.350 62.228 1.122 RESID 82 (P): CB 32.050 32.050 32.205 -0.155 RESID 83 (F): HA 4.160 4.160 4.282 -0.122 RESID 83 (F): CA 58.950 58.950 59.344 -0.394 RESID 83 (F): CB 38.250 38.250 36.502 1.748 RESID 84 (C): HA 4.597 4.597 4.976 -0.379 RESID 84 (C): CA 56.750 56.750 55.590 1.159 RESID 84 (C): CB 30.150 30.150 29.938 0.212 RESID 85 (L): N 119.930 119.930 120.544 -0.614 RESID 85 (L): HA 3.958 3.958 3.988 -0.030 RESID 85 (L): CA 59.350 59.350 57.092 2.258 RESID 85 (L): CB 38.180 38.180 39.889 -1.710 RESID 85 (L): H 8.220 8.220 8.793 -0.573 RESID 86 (N): N 115.750 115.750 116.807 -1.057 RESID 86 (N): HA 4.580 4.580 4.613 -0.033 RESID 86 (N): CA 51.860 51.860 54.405 -2.545 RESID 86 (N): CB 38.610 38.610 39.426 -0.816 RESID 86 (N): H 7.789 7.789 8.106 -0.317 RESID 87 (I): N 123.260 123.260 119.128 4.132 RESID 87 (I): HA 4.220 4.220 3.912 0.308 RESID 87 (I): CA 61.850 61.850 62.339 -0.489 RESID 87 (I): CB 41.330 41.330 38.410 2.921 RESID 87 (I): H 7.160 7.160 8.237 -1.077 RESID 88 (K): HA 4.450 4.450 4.507 -0.057 RESID 88 (K): CA 54.530 54.530 54.816 -0.286 RESID 88 (K): CB 31.450 31.450 32.340 -0.890 RESID 89 (Q): HA 4.450 4.450 4.503 -0.053 RESID 89 (Q): CA 56.210 56.210 56.148 0.062 RESID 89 (Q): CB 29.250 29.250 28.553 0.697 N HA C CA CB H RESID 3 (Q): 2.598 0.316 1.350 -0.181 3.144 -0.332 RESID 4 (S): 3.564 0.245 0.018 -2.709 0.692 -0.182 RESID 5 (P): ----- 0.036 2.003 0.658 0.090 ----- RESID 6 (G): 2.009 ----- 0.704 1.201 ----- 0.693 RESID 7 (D): -1.275 0.325 0.330 -2.504 0.297 0.376 RESID 8 (S): 2.556 0.048 -0.405 -1.570 0.489 -0.289 RESID 9 (R): 0.522 0.119 -0.625 -0.443 0.328 0.829 RESID 10 (R): -0.132 -0.027 -0.837 -0.715 0.448 -0.334 RESID 11 (L): 1.627 0.104 1.252 -0.878 0.569 -0.666 RESID 12 (S): 0.534 0.147 0.316 -0.914 0.636 0.501 RESID 13 (I): 2.443 0.106 0.011 0.031 0.670 0.359 RESID 14 (Q): -1.715 0.218 0.999 -0.153 -0.831 -0.736 RESID 15 (R): 1.166 0.063 1.113 0.022 0.035 -0.120 RESID 16 (A): 0.008 -0.171 0.441 0.615 0.208 0.357 RESID 17 (I): -1.781 0.285 0.431 -1.184 -0.174 -0.274 RESID 18 (Q): 0.092 0.279 1.298 -0.166 -0.480 -0.619 RESID 19 (S): -0.278 0.258 0.197 -0.243 0.227 -0.014 RESID 20 (L): 1.080 0.096 -0.879 0.319 0.389 0.270 RESID 21 (V): 0.370 -0.074 1.204 -0.627 -0.137 -0.428 RESID 22 (H): -3.174 0.023 1.545 -0.218 -2.022 -0.155 RESID 23 (A): 0.185 0.045 0.937 0.330 0.972 0.044 RESID 24 (A): -2.574 0.063 -1.406 -0.351 0.106 0.494 RESID 25 (Q): -4.889 0.322 -1.295 -1.943 0.637 -1.033 RESID 26 (C): 3.745 -0.300 3.250 1.569 0.622 -1.077 RESID 27 (R): 2.933 0.080 1.354 -0.159 0.976 0.373 RESID 28 (N): -1.162 0.080 0.938 -1.190 -1.464 -0.194 RESID 29 (A): 3.876 -0.021 1.548 0.403 -0.967 0.568 RESID 30 (N): 0.056 -0.041 0.741 -0.093 -0.158 0.245 RESID 31 (C): 1.897 -0.206 3.248 2.832 1.194 -0.312 RESID 32 (S): 1.406 -0.033 1.723 0.783 0.950 0.448 RESID 33 (L): 2.143 -0.346 2.411 3.096 -1.717 0.982 RESID 34 (P): ----- -0.118 0.099 -0.012 0.320 ----- RESID 35 (S): -1.575 -0.253 -1.621 -0.822 0.142 -0.315 RESID 36 (C): 2.557 0.065 0.885 2.257 2.915 -0.718 RESID 37 (Q): -3.261 0.194 1.337 0.694 -0.435 -0.479 RESID 38 (K): -2.004 0.069 -0.071 0.174 0.452 -0.097 RESID 39 (M): 0.008 0.412 1.230 -1.045 0.444 0.713 RESID 40 (K): 1.159 -0.138 0.926 1.323 0.323 0.902 RESID 41 (R): 1.090 0.046 2.628 1.232 -0.199 -0.316 RESID 42 (V): 3.642 -0.313 0.590 3.044 -0.915 0.067 RESID 43 (V): -1.119 -0.056 0.870 -0.199 0.614 -0.052 RESID 44 (Q): 2.686 -0.043 0.874 0.174 -0.192 -0.196 RESID 45 (H): -0.860 -0.035 0.973 0.202 -2.716 0.222 RESID 46 (T): -3.623 -0.158 -1.105 -0.671 0.337 -0.448 RESID 47 (K): -0.294 -0.038 -0.607 -0.581 -0.015 -0.226 RESID 48 (G): -1.175 ----- -0.346 -0.828 ----- -0.873 RESID 49 (C): 2.310 -0.455 2.804 3.477 3.261 -0.860 RESID 50 (K): 5.838 0.455 0.451 -1.181 1.094 0.953 RESID 51 (R): 4.251 0.297 -0.974 0.696 2.970 0.190 RESID 52 (K): -1.610 0.508 -0.921 -2.115 0.400 0.298 RESID 53 (T): 4.868 -0.138 -1.221 -0.158 0.272 -0.381 RESID 54 (N): -2.135 0.359 -0.357 -1.524 -0.200 0.305 RESID 55 (G): 4.275 ----- 1.156 1.659 ----- 0.159 RESID 56 (G): -1.443 ----- -1.028 0.120 ----- 0.205 RESID 57 (C): 2.318 -0.340 1.692 0.321 1.887 0.193 RESID 58 (P): ----- -0.364 ----- 2.256 2.068 ----- RESID 59 (I): -1.789 -0.394 2.497 1.540 -0.073 -0.908 RESID 60 (C): 4.162 0.008 1.355 2.219 2.019 0.548 RESID 61 (K): -2.750 -0.197 1.164 0.422 0.281 -0.159 RESID 62 (Q): -1.468 0.022 -0.140 0.104 0.204 -0.222 RESID 63 (L): -3.410 0.076 1.550 0.798 0.079 -0.753 RESID 64 (I): 0.232 -0.087 -0.144 -0.436 -0.183 -0.229 RESID 65 (A): 0.146 0.244 1.640 -0.180 0.244 -0.660 RESID 66 (L): -5.039 0.068 0.197 0.072 -0.178 -0.067 RESID 67 (A): 2.083 -0.060 0.475 0.438 1.065 -0.237 RESID 68 (A): -1.005 -0.029 -0.196 0.559 -0.208 0.311 RESID 69 (Y): ----- -0.064 ----- -2.371 1.272 ----- RESID 71 (A): ----- 0.063 -0.616 -0.288 1.578 ----- RESID 72 (K): -2.649 -0.044 -0.770 -0.518 -0.148 -1.158 RESID 73 (H): 0.951 0.103 -0.940 -1.550 -0.268 -0.591 RESID 74 (C): 2.215 -0.176 2.709 2.999 2.738 -0.431 RESID 75 (Q): 1.483 0.275 0.866 -0.079 2.229 0.441 RESID 76 (E): -0.825 -0.067 2.145 0.685 -2.118 0.476 RESID 77 (N): 3.383 -0.274 1.085 2.911 -0.863 0.151 RESID 78 (K): -0.401 0.140 -0.586 -1.537 -2.386 0.292 RESID 80 (P): ----- 0.213 ----- -0.383 -0.510 ----- RESID 81 (V): ----- -0.656 ----- 3.767 -0.665 ----- RESID 82 (P): ----- 0.981 ----- 1.122 -0.155 ----- RESID 83 (F): ----- -0.122 ----- -0.394 1.748 ----- RESID 84 (C): ----- -0.379 ----- 1.159 0.212 ----- RESID 85 (L): -0.614 -0.030 ----- 2.258 -1.710 -0.573 RESID 86 (N): -1.057 -0.033 ----- -2.545 -0.816 -0.317 RESID 87 (I): 4.132 0.308 ----- -0.489 2.921 -1.077 RESID 88 (K): ----- -0.057 ----- -0.286 -0.890 ----- RESID 89 (Q): ----- -0.053 ----- 0.062 0.697 ----- DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 73 Average Difference: -0.432 +/- 2.420 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 90 Average Difference: -0.030 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.304 ppm Count: 74 Average Difference: -0.612 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 86 Average Difference: -0.171 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 82 Average Difference: -0.306 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 73 Average Difference: 0.084 +/- 0.521 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.346 0.069 RESID 2 (T): C 174.580 174.580 174.713 -0.133 RESID 2 (T): CA 62.450 62.450 62.670 -0.220 RESID 2 (T): CB 70.050 70.050 69.545 0.505 RESID 3 (Q): N 123.423 123.423 121.082 2.341 RESID 3 (Q): HA 4.480 4.480 4.531 -0.051 RESID 3 (Q): C 176.040 176.040 174.732 1.308 RESID 3 (Q): CA 55.950 55.950 54.914 1.036 RESID 3 (Q): CB 30.550 30.550 30.157 0.393 RESID 3 (Q): H 8.536 8.536 8.008 0.528 RESID 4 (S): N 119.390 119.390 117.978 1.412 RESID 4 (S): HA 4.834 4.834 4.232 0.602 RESID 4 (S): C 173.640 173.640 173.964 -0.324 RESID 4 (S): CA 56.250 56.250 58.630 -2.380 RESID 4 (S): CB 63.400 63.400 62.799 0.601 RESID 4 (S): H 8.150 8.150 8.250 -0.100 RESID 5 (P): HA 4.480 4.480 4.376 0.104 RESID 5 (P): C 178.180 178.180 176.195 1.985 RESID 5 (P): CA 64.040 64.040 63.476 0.564 RESID 5 (P): CB 32.120 32.120 32.049 0.071 RESID 6 (G): N 108.600 108.600 105.828 2.772 RESID 6 (G): C 174.930 174.930 174.309 0.621 RESID 6 (G): CA 45.750 45.750 44.633 1.117 RESID 6 (G): H 8.470 8.470 7.582 0.888 RESID 7 (D): N 121.260 121.260 122.755 -1.495 RESID 7 (D): HA 4.660 4.660 4.434 0.226 RESID 7 (D): C 177.580 177.580 177.719 -0.139 RESID 7 (D): CA 55.200 55.200 57.040 -1.840 RESID 7 (D): CB 41.400 41.400 40.682 0.718 RESID 7 (D): H 8.130 8.130 8.747 -0.617 RESID 8 (S): N 116.818 116.818 114.163 2.655 RESID 8 (S): HA 4.340 4.340 4.089 0.251 RESID 8 (S): C 176.310 176.310 176.454 -0.144 RESID 8 (S): CA 60.050 60.050 61.323 -1.273 RESID 8 (S): CB 63.190 63.190 62.760 0.430 RESID 8 (S): H 8.372 8.372 8.416 -0.044 RESID 9 (R): N 123.150 123.150 121.914 1.236 RESID 9 (R): HA 4.260 4.260 4.046 0.214 RESID 9 (R): C 177.710 177.710 178.472 -0.762 RESID 9 (R): CA 58.050 58.050 59.065 -1.015 RESID 9 (R): CB 30.350 30.350 30.145 0.205 RESID 9 (R): H 8.308 8.308 7.561 0.747 RESID 10 (R): N 119.940 119.940 119.379 0.561 RESID 10 (R): HA 4.110 4.110 4.062 0.048 RESID 10 (R): C 178.180 178.180 178.777 -0.597 RESID 10 (R): CA 58.420 58.420 59.333 -0.913 RESID 10 (R): CB 30.260 30.260 30.146 0.114 RESID 10 (R): H 8.075 8.075 7.556 0.519 RESID 11 (L): N 121.060 121.060 120.607 0.453 RESID 11 (L): HA 4.225 4.225 3.924 0.301 RESID 11 (L): C 179.950 179.950 178.964 0.986 RESID 11 (L): CA 57.450 57.450 58.468 -1.018 RESID 11 (L): CB 41.910 41.910 41.590 0.320 RESID 11 (L): H 8.160 8.160 8.765 -0.605 RESID 12 (S): N 116.470 116.470 112.762 3.708 RESID 12 (S): HA 4.317 4.317 4.187 0.130 RESID 12 (S): C 176.960 176.960 176.389 0.571 RESID 12 (S): CA 60.760 60.760 60.649 0.111 RESID 12 (S): CB 63.350 63.350 63.011 0.339 RESID 12 (S): H 8.179 8.179 8.330 -0.151 RESID 13 (I): N 123.740 123.740 122.280 1.460 RESID 13 (I): HA 3.690 3.690 3.750 -0.060 RESID 13 (I): C 177.660 177.660 177.388 0.272 RESID 13 (I): CA 64.930 64.930 64.316 0.614 RESID 13 (I): CB 37.650 37.650 37.722 -0.072 RESID 13 (I): H 8.130 8.130 7.792 0.338 RESID 14 (Q): N 119.220 119.220 120.898 -1.678 RESID 14 (Q): HA 4.040 4.040 3.802 0.238 RESID 14 (Q): C 179.490 179.490 178.594 0.896 RESID 14 (Q): CA 59.750 59.750 60.015 -0.265 RESID 14 (Q): CB 27.730 27.730 28.434 -0.704 RESID 14 (Q): H 8.113 8.113 8.952 -0.839 RESID 15 (R): N 119.160 119.160 117.903 1.257 RESID 15 (R): HA 4.150 4.150 4.318 -0.168 RESID 15 (R): C 179.460 179.460 178.255 1.205 RESID 15 (R): CA 59.150 59.150 59.057 0.093 RESID 15 (R): CB 30.090 30.090 30.073 0.017 RESID 15 (R): H 8.200 8.200 8.678 -0.478 RESID 16 (A): N 124.140 124.140 124.175 -0.035 RESID 16 (A): HA 3.990 3.990 4.164 -0.174 RESID 16 (A): C 180.230 180.230 179.784 0.446 RESID 16 (A): CA 55.550 55.550 54.827 0.723 RESID 16 (A): CB 18.750 18.750 18.529 0.221 RESID 16 (A): H 8.071 8.071 7.515 0.556 RESID 17 (I): N 118.180 118.180 119.960 -1.780 RESID 17 (I): HA 3.712 3.712 3.433 0.279 RESID 17 (I): C 178.210 178.210 177.911 0.299 RESID 17 (I): CA 64.870 64.870 66.029 -1.159 RESID 17 (I): CB 37.640 37.640 37.814 -0.174 RESID 17 (I): H 8.534 8.534 8.769 -0.235 RESID 18 (Q): N 118.960 118.960 118.851 0.109 RESID 18 (Q): HA 4.134 4.134 3.802 0.332 RESID 18 (Q): C 180.050 180.050 178.694 1.356 RESID 18 (Q): CA 59.340 59.340 59.625 -0.285 RESID 18 (Q): CB 28.030 28.030 28.514 -0.484 RESID 18 (Q): H 8.200 8.200 8.980 -0.780 RESID 19 (S): N 116.320 116.320 116.411 -0.091 RESID 19 (S): HA 4.388 4.388 4.156 0.232 RESID 19 (S): C 176.460 176.460 176.365 0.095 RESID 19 (S): CA 62.250 62.250 62.462 -0.212 RESID 19 (S): CB 63.270 63.270 63.015 0.255 RESID 19 (S): H 8.190 8.190 8.255 -0.065 RESID 20 (L): N 125.540 125.540 123.983 1.557 RESID 20 (L): HA 4.075 4.075 4.009 0.066 RESID 20 (L): C 177.640 177.640 178.370 -0.730 RESID 20 (L): CA 58.750 58.750 58.465 0.285 RESID 20 (L): CB 42.390 42.390 41.914 0.476 RESID 20 (L): H 8.290 8.290 7.948 0.342 RESID 21 (V): N 118.690 118.690 118.650 0.040 RESID 21 (V): HA 3.356 3.356 3.557 -0.201 RESID 21 (V): C 178.770 178.770 177.644 1.126 RESID 21 (V): CA 66.850 66.850 67.442 -0.591 RESID 21 (V): CB 31.450 31.450 31.337 0.113 RESID 21 (V): H 8.532 8.532 8.951 -0.419 RESID 22 (H): N 116.230 116.230 119.488 -3.258 RESID 22 (H): HA 4.230 4.230 4.211 0.019 RESID 22 (H): C 178.420 178.420 177.143 1.277 RESID 22 (H): CA 59.980 59.980 60.181 -0.202 RESID 22 (H): CB 27.830 27.830 29.789 -1.959 RESID 22 (H): H 7.980 7.980 8.381 -0.401 RESID 23 (A): N 121.520 121.520 121.505 0.015 RESID 23 (A): HA 4.225 4.225 4.208 0.017 RESID 23 (A): C 179.540 179.540 178.564 0.976 RESID 23 (A): CA 55.250 55.250 54.833 0.417 RESID 23 (A): CB 19.550 19.550 18.612 0.938 RESID 23 (A): H 8.640 8.640 8.507 0.133 RESID 24 (A): N 116.860 116.860 119.611 -2.751 RESID 24 (A): HA 4.100 4.100 4.030 0.070 RESID 24 (A): C 178.130 178.130 179.361 -1.231 RESID 24 (A): CA 54.090 54.090 54.464 -0.374 RESID 24 (A): CB 18.750 18.750 18.740 0.010 RESID 24 (A): H 8.260 8.260 7.833 0.427 RESID 25 (Q): N 112.450 112.450 116.471 -4.021 RESID 25 (Q): HA 4.495 4.495 4.184 0.311 RESID 25 (Q): C 174.940 174.940 175.348 -0.408 RESID 25 (Q): CA 54.650 54.650 56.474 -1.824 RESID 25 (Q): CB 30.650 30.650 30.184 0.466 RESID 25 (Q): H 7.260 7.260 8.452 -1.192 RESID 26 (C): N 124.510 124.510 119.755 4.755 RESID 26 (C): HA 3.915 3.915 4.215 -0.300 RESID 26 (C): C 176.690 176.690 173.390 3.300 RESID 26 (C): CA 60.980 60.980 58.332 2.648 RESID 26 (C): CB 29.350 29.350 28.588 0.762 RESID 26 (C): H 7.365 7.365 8.396 -1.031 RESID 27 (R): N 129.870 129.870 127.595 2.275 RESID 27 (R): HA 4.635 4.635 4.473 0.162 RESID 27 (R): C 175.660 175.660 173.923 1.737 RESID 27 (R): CA 54.550 54.550 54.772 -0.222 RESID 27 (R): CB 30.350 30.350 28.954 1.396 RESID 27 (R): H 8.880 8.880 8.410 0.470 RESID 28 (N): N 120.810 120.810 121.826 -1.016 RESID 28 (N): HA 4.870 4.870 4.781 0.089 RESID 28 (N): C 176.120 176.120 175.134 0.986 RESID 28 (N): CA 51.930 51.930 53.255 -1.325 RESID 28 (N): CB 39.060 39.060 40.501 -1.441 RESID 28 (N): H 7.980 7.980 8.024 -0.044 RESID 29 (A): N 130.470 130.470 126.979 3.491 RESID 29 (A): HA 4.133 4.133 4.162 -0.029 RESID 29 (A): C 178.380 178.380 177.159 1.221 RESID 29 (A): CA 54.290 54.290 54.041 0.249 RESID 29 (A): CB 18.370 18.370 19.177 -0.807 RESID 29 (A): H 9.134 9.134 8.550 0.584 RESID 30 (N): N 114.590 114.590 114.624 -0.034 RESID 30 (N): HA 4.875 4.875 4.984 -0.109 RESID 30 (N): C 174.530 174.530 174.384 0.146 RESID 30 (N): CA 51.930 51.930 51.203 0.727 RESID 30 (N): CB 38.910 38.910 38.329 0.581 RESID 30 (N): H 8.114 8.114 8.081 0.033 RESID 31 (C): N 123.270 123.270 121.829 1.441 RESID 31 (C): HA 4.050 4.050 4.199 -0.149 RESID 31 (C): C 177.170 177.170 173.458 3.712 RESID 31 (C): CA 61.880 61.880 61.119 0.761 RESID 31 (C): CB 30.010 30.010 28.484 1.526 RESID 31 (C): H 7.210 7.210 7.352 -0.142 RESID 32 (S): N 124.300 124.300 122.007 2.293 RESID 32 (S): HA 4.609 4.609 4.650 -0.041 RESID 32 (S): C 175.020 175.020 173.330 1.690 RESID 32 (S): CA 58.010 58.010 57.925 0.085 RESID 32 (S): CB 64.120 64.120 63.152 0.968 RESID 32 (S): H 8.767 8.767 8.375 0.392 RESID 33 (L): N 128.860 128.860 127.847 1.013 RESID 33 (L): HA 4.538 4.538 4.970 -0.432 RESID 33 (L): C 177.230 177.230 174.834 2.396 RESID 33 (L): CA 54.450 54.450 51.553 2.897 RESID 33 (L): CB 40.970 40.970 43.551 -2.581 RESID 33 (L): H 8.546 8.546 7.442 1.104 RESID 34 (P): HA 4.370 4.370 4.540 -0.170 RESID 34 (P): C 178.640 178.640 178.182 0.458 RESID 34 (P): CA 65.530 65.530 65.423 0.107 RESID 34 (P): CB 31.970 31.970 31.818 0.152 RESID 35 (S): N 111.940 111.940 112.380 -0.440 RESID 35 (S): HA 4.127 4.127 4.378 -0.251 RESID 35 (S): C 174.750 174.750 176.417 -1.667 RESID 35 (S): CA 60.100 60.100 60.413 -0.313 RESID 35 (S): CB 62.910 62.910 62.637 0.273 RESID 35 (S): H 8.350 8.350 8.615 -0.265 RESID 36 (C): N 125.790 125.790 123.916 1.874 RESID 36 (C): HA 4.215 4.215 4.213 0.002 RESID 36 (C): C 177.070 177.070 176.367 0.703 RESID 36 (C): CA 63.900 63.900 61.686 2.214 RESID 36 (C): CB 29.650 29.650 27.053 2.597 RESID 36 (C): H 7.490 7.490 8.187 -0.697 RESID 37 (Q): N 115.860 115.860 119.029 -3.169 RESID 37 (Q): HA 4.010 4.010 3.821 0.189 RESID 37 (Q): C 179.690 179.690 178.360 1.330 RESID 37 (Q): CA 59.980 59.980 59.320 0.660 RESID 37 (Q): CB 27.820 27.820 28.233 -0.413 RESID 37 (Q): H 8.170 8.170 8.697 -0.527 RESID 38 (K): N 117.470 117.470 119.603 -2.133 RESID 38 (K): HA 4.060 4.060 4.001 0.059 RESID 38 (K): C 179.230 179.230 179.250 -0.020 RESID 38 (K): CA 59.450 59.450 59.216 0.234 RESID 38 (K): CB 32.650 32.650 32.178 0.472 RESID 38 (K): H 7.920 7.920 7.834 0.086 RESID 39 (M): N 118.050 118.050 117.780 0.270 RESID 39 (M): HA 4.559 4.559 4.161 0.398 RESID 39 (M): C 179.720 179.720 178.486 1.234 RESID 39 (M): CA 57.250 57.250 58.251 -1.001 RESID 39 (M): CB 32.550 32.550 32.185 0.365 RESID 39 (M): H 8.370 8.370 7.653 0.717 RESID 40 (K): N 121.630 121.630 120.877 0.753 RESID 40 (K): HA 3.840 3.840 3.986 -0.146 RESID 40 (K): C 180.150 180.150 179.115 1.035 RESID 40 (K): CA 61.520 61.520 60.180 1.340 RESID 40 (K): CB 32.620 32.620 32.343 0.277 RESID 40 (K): H 9.490 9.490 8.628 0.862 RESID 41 (R): N 118.300 118.300 118.326 -0.026 RESID 41 (R): HA 4.180 4.180 4.135 0.045 RESID 41 (R): C 180.080 180.080 178.674 1.406 RESID 41 (R): CA 59.750 59.750 58.826 0.924 RESID 41 (R): CB 30.010 30.010 30.108 -0.098 RESID 41 (R): H 7.610 7.610 8.281 -0.671 RESID 42 (V): N 121.750 121.750 119.947 1.803 RESID 42 (V): HA 3.745 3.745 3.921 -0.176 RESID 42 (V): C 178.130 178.130 177.503 0.627 RESID 42 (V): CA 66.760 66.760 65.752 1.008 RESID 42 (V): CB 31.520 31.520 32.375 -0.855 RESID 42 (V): H 7.760 7.760 7.625 0.135 RESID 43 (V): N 120.580 120.580 121.399 -0.819 RESID 43 (V): HA 3.531 3.531 3.548 -0.017 RESID 43 (V): C 179.310 179.310 178.211 1.099 RESID 43 (V): CA 67.120 67.120 67.179 -0.059 RESID 43 (V): CB 31.510 31.510 31.435 0.075 RESID 43 (V): H 8.500 8.500 8.330 0.170 RESID 44 (Q): N 119.280 119.280 116.206 3.074 RESID 44 (Q): HA 4.010 4.010 4.056 -0.046 RESID 44 (Q): C 179.330 179.330 178.534 0.796 RESID 44 (Q): CA 59.060 59.060 58.721 0.339 RESID 44 (Q): CB 28.030 28.030 28.287 -0.257 RESID 44 (Q): H 8.400 8.400 8.638 -0.238 RESID 45 (H): N 119.160 119.160 119.954 -0.794 RESID 45 (H): HA 4.283 4.283 4.282 0.001 RESID 45 (H): C 178.250 178.250 177.495 0.755 RESID 45 (H): CA 59.950 59.950 59.798 0.152 RESID 45 (H): CB 27.150 27.150 30.148 -2.998 RESID 45 (H): H 8.190 8.190 7.464 0.726 RESID 46 (T): N 111.110 111.110 114.974 -3.864 RESID 46 (T): HA 3.859 3.859 3.908 -0.049 RESID 46 (T): C 176.350 176.350 176.399 -0.049 RESID 46 (T): CA 65.670 65.670 67.183 -1.513 RESID 46 (T): CB 69.190 69.190 68.713 0.477 RESID 46 (T): H 7.980 7.980 8.261 -0.281 RESID 47 (K): N 120.510 120.510 118.844 1.666 RESID 47 (K): HA 4.090 4.090 4.173 -0.083 RESID 47 (K): C 178.150 178.150 179.624 -1.474 RESID 47 (K): CA 58.750 58.750 58.697 0.053 RESID 47 (K): CB 32.360 32.360 32.330 0.030 RESID 47 (K): H 7.410 7.410 7.524 -0.114 RESID 48 (G): N 104.210 104.210 106.197 -1.987 RESID 48 (G): C 174.220 174.220 174.371 -0.151 RESID 48 (G): CA 44.753 44.753 45.347 -0.594 RESID 48 (G): H 7.180 7.180 7.926 -0.746 RESID 49 (C): N 123.560 123.560 121.261 2.299 RESID 49 (C): HA 4.010 4.010 4.471 -0.461 RESID 49 (C): C 177.230 177.230 174.343 2.887 RESID 49 (C): CA 61.230 61.230 57.607 3.623 RESID 49 (C): CB 29.850 29.850 26.740 3.110 RESID 49 (C): H 6.981 6.981 7.483 -0.502 RESID 50 (K): N 128.350 128.350 123.103 5.247 RESID 50 (K): HA 4.524 4.524 4.181 0.343 RESID 50 (K): C 178.040 178.040 177.023 1.017 RESID 50 (K): CA 56.750 56.750 57.274 -0.524 RESID 50 (K): CB 32.950 32.950 32.219 0.731 RESID 50 (K): H 8.999 8.999 8.100 0.899 RESID 51 (R): N 122.550 122.550 118.363 4.187 RESID 51 (R): HA 4.428 4.428 4.096 0.332 RESID 51 (R): C 177.410 177.410 177.894 -0.484 RESID 51 (R): CA 57.750 57.750 57.750 -0.000 RESID 51 (R): CB 31.860 31.860 29.099 2.760 RESID 51 (R): H 8.558 8.558 8.228 0.330 RESID 52 (K): N 119.040 119.040 119.192 -0.152 RESID 52 (K): HA 4.534 4.534 4.156 0.378 RESID 52 (K): C 177.610 177.610 178.995 -1.385 RESID 52 (K): CA 57.970 57.970 59.402 -1.432 RESID 52 (K): CB 32.350 32.350 31.613 0.737 RESID 52 (K): H 8.490 8.490 8.162 0.328 RESID 53 (T): N 113.034 113.034 107.836 5.198 RESID 53 (T): HA 4.160 4.160 4.168 -0.008 RESID 53 (T): C 175.610 175.610 175.259 0.351 RESID 53 (T): CA 64.050 64.050 63.603 0.447 RESID 53 (T): CB 69.120 69.120 68.749 0.371 RESID 53 (T): H 7.760 7.760 7.967 -0.207 RESID 54 (N): N 119.860 119.860 119.232 0.628 RESID 54 (N): HA 4.920 4.920 4.546 0.374 RESID 54 (N): C 176.330 176.330 176.469 -0.139 RESID 54 (N): CA 53.720 53.720 54.918 -1.198 RESID 54 (N): CB 38.350 38.350 39.339 -0.989 RESID 54 (N): H 8.290 8.290 7.796 0.494 RESID 55 (G): N 107.570 107.570 104.664 2.906 RESID 55 (G): C 175.660 175.660 174.487 1.173 RESID 55 (G): CA 45.938 45.938 44.554 1.384 RESID 55 (G): H 8.006 8.006 7.699 0.307 RESID 56 (G): N 107.290 107.290 109.370 -2.080 RESID 56 (G): C 173.710 173.710 174.618 -0.908 RESID 56 (G): CA 45.570 45.570 44.933 0.637 RESID 56 (G): H 7.840 7.840 7.602 0.238 RESID 57 (C): N 122.730 122.730 120.913 1.817 RESID 57 (C): HA 4.505 4.505 4.832 -0.327 RESID 57 (C): C 175.090 175.090 173.543 1.547 RESID 57 (C): CA 55.950 55.950 55.474 0.476 RESID 57 (C): CB 30.760 30.760 28.317 2.443 RESID 57 (C): H 8.048 8.048 7.997 0.051 RESID 58 (P): HA 4.338 4.338 4.647 -0.309 RESID 58 (P): CA 65.050 65.050 62.769 2.281 RESID 58 (P): CB 32.620 32.620 30.608 2.012 RESID 59 (I): N 121.256 121.256 125.378 -4.122 RESID 59 (I): HA 3.818 3.818 4.239 -0.421 RESID 59 (I): C 178.820 178.820 176.205 2.615 RESID 59 (I): CA 64.590 64.590 62.860 1.730 RESID 59 (I): CB 38.890 38.890 39.376 -0.486 RESID 59 (I): H 7.900 7.900 8.933 -1.033 RESID 60 (C): N 123.970 123.970 119.440 4.530 RESID 60 (C): HA 4.117 4.117 4.225 -0.108 RESID 60 (C): C 178.110 178.110 176.695 1.415 RESID 60 (C): CA 66.090 66.090 60.592 5.498 RESID 60 (C): CB 29.150 29.150 26.266 2.884 RESID 60 (C): H 8.914 8.914 8.298 0.616 RESID 61 (K): N 117.210 117.210 120.122 -2.912 RESID 61 (K): HA 3.910 3.910 4.065 -0.155 RESID 61 (K): C 179.460 179.460 178.240 1.220 RESID 61 (K): CA 59.970 59.970 59.645 0.325 RESID 61 (K): CB 32.650 32.650 32.389 0.262 RESID 61 (K): H 8.090 8.090 8.209 -0.119 RESID 62 (Q): N 117.780 117.780 119.010 -1.230 RESID 62 (Q): HA 4.203 4.203 4.068 0.135 RESID 62 (Q): C 178.564 178.564 178.671 -0.107 RESID 62 (Q): CA 58.450 58.450 58.170 0.279 RESID 62 (Q): CB 29.140 29.140 28.967 0.173 RESID 62 (Q): H 7.360 7.360 7.471 -0.111 RESID 63 (L): N 119.930 119.930 123.031 -3.101 RESID 63 (L): HA 4.218 4.218 4.088 0.130 RESID 63 (L): C 179.440 179.440 177.802 1.638 RESID 63 (L): CA 58.550 58.550 57.682 0.868 RESID 63 (L): CB 41.910 41.910 41.779 0.131 RESID 63 (L): H 8.075 8.075 8.824 -0.749 RESID 64 (I): N 120.280 120.280 120.227 0.053 RESID 64 (I): HA 3.600 3.600 3.682 -0.082 RESID 64 (I): C 177.950 177.950 177.995 -0.045 RESID 64 (I): CA 65.250 65.250 65.685 -0.435 RESID 64 (I): CB 37.320 37.320 37.488 -0.168 RESID 64 (I): H 8.466 8.466 8.708 -0.242 RESID 65 (A): N 122.590 122.590 121.579 1.011 RESID 65 (A): HA 4.185 4.185 3.112 1.073 RESID 65 (A): C 181.010 181.010 179.422 1.588 RESID 65 (A): CA 55.220 55.220 54.741 0.479 RESID 65 (A): CB 18.450 18.450 17.830 0.620 RESID 65 (A): H 7.496 7.496 7.839 -0.343 RESID 66 (L): N 115.599 115.599 120.397 -4.798 RESID 66 (L): HA 4.100 4.100 4.017 0.083 RESID 66 (L): C 179.380 179.380 178.892 0.488 RESID 66 (L): CA 57.930 57.930 57.623 0.307 RESID 66 (L): CB 41.410 41.410 41.691 -0.281 RESID 66 (L): H 8.139 8.139 7.728 0.411 RESID 67 (A): N 122.670 122.670 121.249 1.421 RESID 67 (A): HA 3.958 3.958 4.048 -0.090 RESID 67 (A): C 180.060 180.060 179.595 0.465 RESID 67 (A): CA 55.750 55.750 55.247 0.503 RESID 67 (A): CB 19.220 19.220 18.245 0.975 RESID 67 (A): H 8.770 8.770 8.947 -0.177 RESID 68 (A): N 120.580 120.580 121.251 -0.671 RESID 68 (A): HA 4.142 4.142 4.296 -0.154 RESID 68 (A): C 179.540 179.540 179.892 -0.352 RESID 68 (A): CA 55.450 55.450 55.163 0.287 RESID 68 (A): CB 18.220 18.220 18.595 -0.375 RESID 68 (A): H 8.604 8.604 8.538 0.066 RESID 69 (Y): HA 4.345 4.345 4.371 -0.026 RESID 69 (Y): CA 57.750 57.750 58.301 -0.551 RESID 69 (Y): CB 38.580 38.580 37.349 1.231 RESID 71 (A): HA 4.000 4.000 3.902 0.098 RESID 71 (A): C 179.540 179.540 180.207 -0.667 RESID 71 (A): CA 54.850 54.850 55.078 -0.228 RESID 71 (A): CB 19.650 19.650 18.197 1.453 RESID 72 (K): N 114.680 114.680 118.147 -3.467 RESID 72 (K): HA 3.904 3.904 4.030 -0.126 RESID 72 (K): C 177.120 177.120 177.917 -0.797 RESID 72 (K): CA 58.230 58.230 59.159 -0.929 RESID 72 (K): CB 32.340 32.340 32.665 -0.325 RESID 72 (K): H 7.080 7.080 8.389 -1.309 RESID 73 (H): N 113.498 113.498 115.581 -2.083 RESID 73 (H): HA 4.826 4.826 4.656 0.170 RESID 73 (H): C 173.660 173.660 174.619 -0.959 RESID 73 (H): CA 54.380 54.380 55.692 -1.312 RESID 73 (H): CB 30.350 30.350 30.192 0.158 RESID 73 (H): H 7.250 7.250 7.945 -0.695 RESID 74 (C): N 123.830 123.830 119.550 4.280 RESID 74 (C): HA 4.150 4.150 4.438 -0.288 RESID 74 (C): C 176.480 176.480 173.533 2.947 RESID 74 (C): CA 60.250 60.250 57.832 2.418 RESID 74 (C): CB 29.930 29.930 29.040 0.890 RESID 74 (C): H 7.140 7.140 8.155 -1.015 RESID 75 (Q): N 128.740 128.740 123.439 5.301 RESID 75 (Q): HA 4.685 4.685 4.397 0.287 RESID 75 (Q): C 176.090 176.090 173.864 2.226 RESID 75 (Q): CA 54.900 54.900 55.158 -0.258 RESID 75 (Q): CB 29.840 29.840 29.261 0.579 RESID 75 (Q): H 9.088 9.088 8.530 0.558 RESID 76 (E): N 123.190 123.190 122.827 0.363 RESID 76 (E): HA 4.480 4.480 4.418 0.062 RESID 76 (E): C 177.030 177.030 174.351 2.679 RESID 76 (E): CA 56.210 56.210 56.366 -0.156 RESID 76 (E): CB 30.660 30.660 32.410 -1.750 RESID 76 (E): H 8.390 8.390 8.323 0.067 RESID 77 (N): N 124.760 124.760 123.018 1.742 RESID 77 (N): HA 4.549 4.549 4.832 -0.283 RESID 77 (N): C 176.070 176.070 175.716 0.354 RESID 77 (N): CA 55.100 55.100 53.298 1.802 RESID 77 (N): CB 38.650 38.650 38.589 0.061 RESID 77 (N): H 8.848 8.848 8.707 0.141 RESID 78 (K): N 120.810 120.810 119.072 1.738 RESID 78 (K): HA 4.460 4.460 4.090 0.370 RESID 78 (K): C 175.230 175.230 176.082 -0.852 RESID 78 (K): CA 54.920 54.920 57.848 -2.928 RESID 78 (K): CB 31.020 31.020 31.951 -0.931 RESID 78 (K): H 8.636 8.636 8.090 0.546 RESID 80 (P): HA 4.710 4.710 4.419 0.291 RESID 80 (P): CA 62.850 62.850 64.411 -1.561 RESID 80 (P): CB 32.150 32.150 32.682 -0.532 RESID 81 (V): HA 3.578 3.578 4.217 -0.639 RESID 81 (V): CA 62.350 62.350 60.214 2.136 RESID 81 (V): CB 31.616 31.616 32.209 -0.593 RESID 82 (P): HA 4.850 4.850 3.918 0.932 RESID 82 (P): CA 63.350 63.350 62.532 0.818 RESID 82 (P): CB 32.050 32.050 32.179 -0.129 RESID 83 (F): HA 4.160 4.160 4.379 -0.219 RESID 83 (F): CA 58.950 58.950 59.208 -0.258 RESID 83 (F): CB 38.250 38.250 36.944 1.306 RESID 84 (C): HA 4.597 4.597 4.823 -0.226 RESID 84 (C): CA 56.750 56.750 55.527 1.223 RESID 84 (C): CB 30.150 30.150 29.668 0.482 RESID 85 (L): N 119.930 119.930 121.723 -1.793 RESID 85 (L): HA 3.958 3.958 4.185 -0.227 RESID 85 (L): CA 59.350 59.350 56.388 2.962 RESID 85 (L): CB 38.180 38.180 38.835 -0.655 RESID 85 (L): H 8.220 8.220 8.905 -0.685 RESID 86 (N): N 115.750 115.750 118.196 -2.446 RESID 86 (N): HA 4.580 4.580 4.773 -0.193 RESID 86 (N): CA 51.860 51.860 54.027 -2.167 RESID 86 (N): CB 38.610 38.610 39.385 -0.775 RESID 86 (N): H 7.789 7.789 8.488 -0.699 RESID 87 (I): N 123.260 123.260 121.298 1.962 RESID 87 (I): HA 4.220 4.220 3.959 0.261 RESID 87 (I): CA 61.850 61.850 63.213 -1.363 RESID 87 (I): CB 41.330 41.330 37.998 3.332 RESID 87 (I): H 7.160 7.160 8.505 -1.345 RESID 88 (K): HA 4.450 4.450 4.581 -0.131 RESID 88 (K): CA 54.530 54.530 54.730 -0.200 RESID 88 (K): CB 31.450 31.450 33.211 -1.761 RESID 89 (Q): HA 4.450 4.450 4.487 -0.037 RESID 89 (Q): CA 56.210 56.210 56.242 -0.032 RESID 89 (Q): CB 29.250 29.250 28.253 0.997 N HA C CA CB H RESID 3 (Q): 2.341 -0.051 1.308 1.036 0.393 0.528 RESID 4 (S): 1.412 0.602 -0.324 -2.380 0.601 -0.100 RESID 5 (P): ----- 0.104 1.985 0.564 0.071 ----- RESID 6 (G): 2.772 ----- 0.621 1.117 ----- 0.888 RESID 7 (D): -1.495 0.226 -0.139 -1.840 0.718 -0.617 RESID 8 (S): 2.655 0.251 -0.144 -1.273 0.430 -0.044 RESID 9 (R): 1.236 0.214 -0.762 -1.015 0.205 0.747 RESID 10 (R): 0.561 0.048 -0.597 -0.913 0.114 0.519 RESID 11 (L): 0.453 0.301 0.986 -1.018 0.320 -0.605 RESID 12 (S): 3.708 0.130 0.571 0.111 0.339 -0.151 RESID 13 (I): 1.460 -0.060 0.272 0.614 -0.072 0.338 RESID 14 (Q): -1.678 0.238 0.896 -0.265 -0.704 -0.839 RESID 15 (R): 1.257 -0.168 1.205 0.093 0.017 -0.478 RESID 16 (A): -0.035 -0.174 0.446 0.723 0.221 0.556 RESID 17 (I): -1.780 0.279 0.299 -1.159 -0.174 -0.235 RESID 18 (Q): 0.109 0.332 1.356 -0.285 -0.484 -0.780 RESID 19 (S): -0.091 0.232 0.095 -0.212 0.255 -0.065 RESID 20 (L): 1.557 0.066 -0.730 0.285 0.476 0.342 RESID 21 (V): 0.040 -0.201 1.126 -0.591 0.113 -0.419 RESID 22 (H): -3.258 0.019 1.277 -0.202 -1.959 -0.401 RESID 23 (A): 0.015 0.017 0.976 0.417 0.938 0.133 RESID 24 (A): -2.751 0.070 -1.231 -0.374 0.010 0.427 RESID 25 (Q): -4.021 0.311 -0.408 -1.824 0.466 -1.192 RESID 26 (C): 4.755 -0.300 3.300 2.648 0.762 -1.031 RESID 27 (R): 2.275 0.162 1.737 -0.222 1.396 0.470 RESID 28 (N): -1.016 0.089 0.986 -1.325 -1.441 -0.044 RESID 29 (A): 3.491 -0.029 1.221 0.249 -0.807 0.584 RESID 30 (N): -0.034 -0.109 0.146 0.727 0.581 0.033 RESID 31 (C): 1.441 -0.149 3.712 0.761 1.526 -0.142 RESID 32 (S): 2.293 -0.041 1.690 0.085 0.968 0.392 RESID 33 (L): 1.013 -0.432 2.396 2.897 -2.581 1.104 RESID 34 (P): ----- -0.170 0.458 0.107 0.152 ----- RESID 35 (S): -0.440 -0.251 -1.667 -0.313 0.273 -0.265 RESID 36 (C): 1.874 0.002 0.703 2.214 2.597 -0.697 RESID 37 (Q): -3.169 0.189 1.330 0.660 -0.413 -0.527 RESID 38 (K): -2.133 0.059 -0.020 0.234 0.472 0.086 RESID 39 (M): 0.270 0.398 1.234 -1.001 0.365 0.717 RESID 40 (K): 0.753 -0.146 1.035 1.340 0.277 0.862 RESID 41 (R): -0.026 0.045 1.406 0.924 -0.098 -0.671 RESID 42 (V): 1.803 -0.176 0.627 1.008 -0.855 0.135 RESID 43 (V): -0.819 -0.017 1.099 -0.059 0.075 0.170 RESID 44 (Q): 3.074 -0.046 0.796 0.339 -0.257 -0.238 RESID 45 (H): -0.794 0.001 0.755 0.152 -2.998 0.726 RESID 46 (T): -3.864 -0.049 -0.049 -1.513 0.477 -0.281 RESID 47 (K): 1.666 -0.083 -1.474 0.053 0.030 -0.114 RESID 48 (G): -1.987 ----- -0.151 -0.594 ----- -0.746 RESID 49 (C): 2.299 -0.461 2.887 3.623 3.110 -0.502 RESID 50 (K): 5.247 0.343 1.017 -0.524 0.731 0.899 RESID 51 (R): 4.187 0.332 -0.484 -0.000 2.760 0.330 RESID 52 (K): -0.152 0.378 -1.385 -1.432 0.737 0.328 RESID 53 (T): 5.198 -0.008 0.351 0.447 0.371 -0.207 RESID 54 (N): 0.628 0.374 -0.139 -1.198 -0.989 0.494 RESID 55 (G): 2.906 ----- 1.173 1.384 ----- 0.307 RESID 56 (G): -2.080 ----- -0.908 0.637 ----- 0.238 RESID 57 (C): 1.817 -0.327 1.547 0.476 2.443 0.051 RESID 58 (P): ----- -0.309 ----- 2.281 2.012 ----- RESID 59 (I): -4.122 -0.421 2.615 1.730 -0.486 -1.033 RESID 60 (C): 4.530 -0.108 1.415 5.498 2.884 0.616 RESID 61 (K): -2.912 -0.155 1.220 0.325 0.262 -0.119 RESID 62 (Q): -1.230 0.135 -0.107 0.279 0.173 -0.111 RESID 63 (L): -3.101 0.130 1.638 0.868 0.131 -0.749 RESID 64 (I): 0.053 -0.082 -0.045 -0.435 -0.168 -0.242 RESID 65 (A): 1.011 1.073 1.588 0.479 0.620 -0.343 RESID 66 (L): -4.798 0.083 0.488 0.307 -0.281 0.411 RESID 67 (A): 1.421 -0.090 0.465 0.503 0.975 -0.177 RESID 68 (A): -0.671 -0.154 -0.352 0.287 -0.375 0.066 RESID 69 (Y): ----- -0.026 ----- -0.551 1.231 ----- RESID 71 (A): ----- 0.098 -0.667 -0.228 1.453 ----- RESID 72 (K): -3.467 -0.126 -0.797 -0.929 -0.325 -1.309 RESID 73 (H): -2.083 0.170 -0.959 -1.312 0.158 -0.695 RESID 74 (C): 4.280 -0.288 2.947 2.418 0.890 -1.015 RESID 75 (Q): 5.301 0.287 2.226 -0.258 0.579 0.558 RESID 76 (E): 0.363 0.062 2.679 -0.156 -1.750 0.067 RESID 77 (N): 1.742 -0.283 0.354 1.802 0.061 0.141 RESID 78 (K): 1.738 0.370 -0.852 -2.928 -0.931 0.546 RESID 80 (P): ----- 0.291 ----- -1.561 -0.532 ----- RESID 81 (V): ----- -0.639 ----- 2.136 -0.593 ----- RESID 82 (P): ----- 0.932 ----- 0.818 -0.129 ----- RESID 83 (F): ----- -0.219 ----- -0.258 1.306 ----- RESID 84 (C): ----- -0.226 ----- 1.223 0.482 ----- RESID 85 (L): -1.793 -0.227 ----- 2.962 -0.655 -0.685 RESID 86 (N): -2.446 -0.193 ----- -2.167 -0.775 -0.699 RESID 87 (I): 1.962 0.261 ----- -1.363 3.332 -1.345 RESID 88 (K): ----- -0.131 ----- -0.200 -1.761 ----- RESID 89 (Q): ----- -0.037 ----- -0.032 0.997 ----- DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 73 Average Difference: -0.421 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 90 Average Difference: -0.041 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.318 ppm Count: 74 Average Difference: -0.650 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 86 Average Difference: -0.183 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 82 Average Difference: -0.259 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 73 Average Difference: 0.070 +/- 0.578 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.409 0.006 RESID 2 (T): C 174.580 174.580 174.428 0.152 RESID 2 (T): CA 62.450 62.450 62.777 -0.327 RESID 2 (T): CB 70.050 70.050 70.092 -0.042 RESID 3 (Q): N 123.423 123.423 119.577 3.846 RESID 3 (Q): HA 4.480 4.480 4.628 -0.148 RESID 3 (Q): C 176.040 176.040 175.163 0.877 RESID 3 (Q): CA 55.950 55.950 55.953 -0.003 RESID 3 (Q): CB 30.550 30.550 30.127 0.423 RESID 3 (Q): H 8.536 8.536 8.372 0.164 RESID 4 (S): N 119.390 119.390 115.999 3.391 RESID 4 (S): HA 4.834 4.834 4.694 0.140 RESID 4 (S): C 173.640 173.640 173.953 -0.313 RESID 4 (S): CA 56.250 56.250 59.680 -3.430 RESID 4 (S): CB 63.400 63.400 62.313 1.087 RESID 4 (S): H 8.150 8.150 8.256 -0.106 RESID 5 (P): HA 4.480 4.480 4.447 0.033 RESID 5 (P): C 178.180 178.180 176.138 2.042 RESID 5 (P): CA 64.040 64.040 63.389 0.651 RESID 5 (P): CB 32.120 32.120 32.013 0.107 RESID 6 (G): N 108.600 108.600 106.638 1.962 RESID 6 (G): C 174.930 174.930 174.311 0.619 RESID 6 (G): CA 45.750 45.750 44.588 1.162 RESID 6 (G): H 8.470 8.470 7.736 0.734 RESID 7 (D): N 121.260 121.260 122.701 -1.441 RESID 7 (D): HA 4.660 4.660 4.357 0.303 RESID 7 (D): C 177.580 177.580 177.303 0.277 RESID 7 (D): CA 55.200 55.200 57.816 -2.616 RESID 7 (D): CB 41.400 41.400 41.089 0.311 RESID 7 (D): H 8.130 8.130 7.898 0.232 RESID 8 (S): N 116.818 116.818 114.151 2.667 RESID 8 (S): HA 4.340 4.340 4.262 0.078 RESID 8 (S): C 176.310 176.310 176.681 -0.371 RESID 8 (S): CA 60.050 60.050 60.883 -0.833 RESID 8 (S): CB 63.190 63.190 63.067 0.123 RESID 8 (S): H 8.372 8.372 8.466 -0.094 RESID 9 (R): N 123.150 123.150 121.709 1.441 RESID 9 (R): HA 4.260 4.260 4.140 0.120 RESID 9 (R): C 177.710 177.710 178.615 -0.905 RESID 9 (R): CA 58.050 58.050 58.510 -0.460 RESID 9 (R): CB 30.350 30.350 29.945 0.405 RESID 9 (R): H 8.308 8.308 7.531 0.777 RESID 10 (R): N 119.940 119.940 120.229 -0.289 RESID 10 (R): HA 4.110 4.110 4.058 0.052 RESID 10 (R): C 178.180 178.180 178.818 -0.638 RESID 10 (R): CA 58.420 58.420 59.927 -1.507 RESID 10 (R): CB 30.260 30.260 29.895 0.365 RESID 10 (R): H 8.075 8.075 8.373 -0.298 RESID 11 (L): N 121.060 121.060 119.740 1.320 RESID 11 (L): HA 4.225 4.225 4.089 0.136 RESID 11 (L): C 179.950 179.950 178.838 1.112 RESID 11 (L): CA 57.450 57.450 58.374 -0.924 RESID 11 (L): CB 41.910 41.910 41.284 0.626 RESID 11 (L): H 8.160 8.160 8.651 -0.491 RESID 12 (S): N 116.470 116.470 114.998 1.472 RESID 12 (S): HA 4.317 4.317 4.172 0.145 RESID 12 (S): C 176.960 176.960 176.757 0.203 RESID 12 (S): CA 60.760 60.760 61.639 -0.879 RESID 12 (S): CB 63.350 63.350 62.851 0.499 RESID 12 (S): H 8.179 8.179 7.724 0.455 RESID 13 (I): N 123.740 123.740 119.799 3.941 RESID 13 (I): HA 3.690 3.690 3.865 -0.175 RESID 13 (I): C 177.660 177.660 177.607 0.053 RESID 13 (I): CA 64.930 64.930 64.146 0.784 RESID 13 (I): CB 37.650 37.650 37.240 0.409 RESID 13 (I): H 8.130 8.130 7.762 0.368 RESID 14 (Q): N 119.220 119.220 121.875 -2.655 RESID 14 (Q): HA 4.040 4.040 3.950 0.090 RESID 14 (Q): C 179.490 179.490 178.175 1.315 RESID 14 (Q): CA 59.750 59.750 59.715 0.035 RESID 14 (Q): CB 27.730 27.730 28.364 -0.634 RESID 14 (Q): H 8.113 8.113 9.035 -0.922 RESID 15 (R): N 119.160 119.160 118.903 0.257 RESID 15 (R): HA 4.150 4.150 4.026 0.124 RESID 15 (R): C 179.460 179.460 178.534 0.926 RESID 15 (R): CA 59.150 59.150 59.295 -0.145 RESID 15 (R): CB 30.090 30.090 30.028 0.062 RESID 15 (R): H 8.200 8.200 8.424 -0.224 RESID 16 (A): N 124.140 124.140 124.060 0.080 RESID 16 (A): HA 3.990 3.990 4.156 -0.166 RESID 16 (A): C 180.230 180.230 179.729 0.501 RESID 16 (A): CA 55.550 55.550 54.944 0.606 RESID 16 (A): CB 18.750 18.750 18.486 0.264 RESID 16 (A): H 8.071 8.071 7.771 0.300 RESID 17 (I): N 118.180 118.180 119.721 -1.541 RESID 17 (I): HA 3.712 3.712 3.402 0.310 RESID 17 (I): C 178.210 178.210 177.833 0.377 RESID 17 (I): CA 64.870 64.870 65.876 -1.006 RESID 17 (I): CB 37.640 37.640 37.739 -0.099 RESID 17 (I): H 8.534 8.534 8.647 -0.113 RESID 18 (Q): N 118.960 118.960 118.988 -0.028 RESID 18 (Q): HA 4.134 4.134 3.857 0.277 RESID 18 (Q): C 180.050 180.050 179.136 0.914 RESID 18 (Q): CA 59.340 59.340 59.266 0.074 RESID 18 (Q): CB 28.030 28.030 28.446 -0.416 RESID 18 (Q): H 8.200 8.200 8.723 -0.523 RESID 19 (S): N 116.320 116.320 116.077 0.243 RESID 19 (S): HA 4.388 4.388 4.151 0.237 RESID 19 (S): C 176.460 176.460 176.351 0.109 RESID 19 (S): CA 62.250 62.250 62.393 -0.143 RESID 19 (S): CB 63.270 63.270 63.217 0.053 RESID 19 (S): H 8.190 8.190 8.697 -0.507 RESID 20 (L): N 125.540 125.540 124.633 0.907 RESID 20 (L): HA 4.075 4.075 4.013 0.062 RESID 20 (L): C 177.640 177.640 178.651 -1.011 RESID 20 (L): CA 58.750 58.750 58.170 0.580 RESID 20 (L): CB 42.390 42.390 42.012 0.378 RESID 20 (L): H 8.290 8.290 7.962 0.328 RESID 21 (V): N 118.690 118.690 118.845 -0.155 RESID 21 (V): HA 3.356 3.356 3.356 0.000 RESID 21 (V): C 178.770 178.770 177.511 1.259 RESID 21 (V): CA 66.850 66.850 67.640 -0.790 RESID 21 (V): CB 31.450 31.450 31.643 -0.193 RESID 21 (V): H 8.532 8.532 8.899 -0.367 RESID 22 (H): N 116.230 116.230 119.405 -3.175 RESID 22 (H): HA 4.230 4.230 4.204 0.026 RESID 22 (H): C 178.420 178.420 176.868 1.552 RESID 22 (H): CA 59.980 59.980 60.188 -0.208 RESID 22 (H): CB 27.830 27.830 29.873 -2.043 RESID 22 (H): H 7.980 7.980 8.227 -0.247 RESID 23 (A): N 121.520 121.520 121.164 0.356 RESID 23 (A): HA 4.225 4.225 4.177 0.048 RESID 23 (A): C 179.540 179.540 178.602 0.938 RESID 23 (A): CA 55.250 55.250 54.897 0.353 RESID 23 (A): CB 19.550 19.550 18.549 1.000 RESID 23 (A): H 8.640 8.640 8.597 0.043 RESID 24 (A): N 116.860 116.860 119.655 -2.795 RESID 24 (A): HA 4.100 4.100 4.026 0.074 RESID 24 (A): C 178.130 178.130 179.554 -1.424 RESID 24 (A): CA 54.090 54.090 54.428 -0.338 RESID 24 (A): CB 18.750 18.750 18.608 0.142 RESID 24 (A): H 8.260 8.260 7.729 0.531 RESID 25 (Q): N 112.450 112.450 117.384 -4.934 RESID 25 (Q): HA 4.495 4.495 4.160 0.335 RESID 25 (Q): C 174.940 174.940 176.206 -1.266 RESID 25 (Q): CA 54.650 54.650 56.772 -2.122 RESID 25 (Q): CB 30.650 30.650 29.868 0.782 RESID 25 (Q): H 7.260 7.260 8.227 -0.967 RESID 26 (C): N 124.510 124.510 120.323 4.187 RESID 26 (C): HA 3.915 3.915 4.255 -0.340 RESID 26 (C): C 176.690 176.690 173.544 3.146 RESID 26 (C): CA 60.980 60.980 59.109 1.871 RESID 26 (C): CB 29.350 29.350 28.735 0.615 RESID 26 (C): H 7.365 7.365 8.416 -1.051 RESID 27 (R): N 129.870 129.870 126.845 3.025 RESID 27 (R): HA 4.635 4.635 4.541 0.094 RESID 27 (R): C 175.660 175.660 174.197 1.463 RESID 27 (R): CA 54.550 54.550 54.952 -0.402 RESID 27 (R): CB 30.350 30.350 29.387 0.963 RESID 27 (R): H 8.880 8.880 8.501 0.379 RESID 28 (N): N 120.810 120.810 121.748 -0.938 RESID 28 (N): HA 4.870 4.870 4.791 0.079 RESID 28 (N): C 176.120 176.120 175.195 0.925 RESID 28 (N): CA 51.930 51.930 52.935 -1.005 RESID 28 (N): CB 39.060 39.060 40.480 -1.419 RESID 28 (N): H 7.980 7.980 8.169 -0.189 RESID 29 (A): N 130.470 130.470 126.983 3.487 RESID 29 (A): HA 4.133 4.133 4.183 -0.050 RESID 29 (A): C 178.380 178.380 176.666 1.714 RESID 29 (A): CA 54.290 54.290 53.724 0.566 RESID 29 (A): CB 18.370 18.370 19.303 -0.933 RESID 29 (A): H 9.134 9.134 8.609 0.525 RESID 30 (N): N 114.590 114.590 114.757 -0.167 RESID 30 (N): HA 4.875 4.875 4.907 -0.032 RESID 30 (N): C 174.530 174.530 174.643 -0.113 RESID 30 (N): CA 51.930 51.930 52.321 -0.391 RESID 30 (N): CB 38.910 38.910 39.222 -0.312 RESID 30 (N): H 8.114 8.114 7.859 0.255 RESID 31 (C): N 123.270 123.270 121.446 1.824 RESID 31 (C): HA 4.050 4.050 4.294 -0.244 RESID 31 (C): C 177.170 177.170 174.282 2.888 RESID 31 (C): CA 61.880 61.880 60.307 1.573 RESID 31 (C): CB 30.010 30.010 28.911 1.099 RESID 31 (C): H 7.210 7.210 7.547 -0.337 RESID 32 (S): N 124.300 124.300 120.687 3.613 RESID 32 (S): HA 4.609 4.609 4.661 -0.052 RESID 32 (S): C 175.020 175.020 173.504 1.516 RESID 32 (S): CA 58.010 58.010 57.591 0.419 RESID 32 (S): CB 64.120 64.120 62.739 1.381 RESID 32 (S): H 8.767 8.767 8.377 0.390 RESID 33 (L): N 128.860 128.860 128.871 -0.011 RESID 33 (L): HA 4.538 4.538 4.945 -0.407 RESID 33 (L): C 177.230 177.230 174.797 2.433 RESID 33 (L): CA 54.450 54.450 51.588 2.862 RESID 33 (L): CB 40.970 40.970 42.946 -1.976 RESID 33 (L): H 8.546 8.546 7.492 1.054 RESID 34 (P): HA 4.370 4.370 4.510 -0.140 RESID 34 (P): C 178.640 178.640 178.129 0.511 RESID 34 (P): CA 65.530 65.530 65.527 0.003 RESID 34 (P): CB 31.970 31.970 31.820 0.150 RESID 35 (S): N 111.940 111.940 112.964 -1.024 RESID 35 (S): HA 4.127 4.127 4.346 -0.219 RESID 35 (S): C 174.750 174.750 176.320 -1.570 RESID 35 (S): CA 60.100 60.100 60.823 -0.723 RESID 35 (S): CB 62.910 62.910 62.697 0.214 RESID 35 (S): H 8.350 8.350 8.641 -0.291 RESID 36 (C): N 125.790 125.790 123.301 2.489 RESID 36 (C): HA 4.215 4.215 4.044 0.171 RESID 36 (C): C 177.070 177.070 176.354 0.716 RESID 36 (C): CA 63.900 63.900 62.746 1.154 RESID 36 (C): CB 29.650 29.650 27.714 1.936 RESID 36 (C): H 7.490 7.490 7.999 -0.509 RESID 37 (Q): N 115.860 115.860 118.877 -3.017 RESID 37 (Q): HA 4.010 4.010 3.811 0.199 RESID 37 (Q): C 179.690 179.690 178.148 1.542 RESID 37 (Q): CA 59.980 59.980 59.126 0.854 RESID 37 (Q): CB 27.820 27.820 28.333 -0.513 RESID 37 (Q): H 8.170 8.170 8.689 -0.519 RESID 38 (K): N 117.470 117.470 119.587 -2.117 RESID 38 (K): HA 4.060 4.060 4.005 0.055 RESID 38 (K): C 179.230 179.230 179.216 0.014 RESID 38 (K): CA 59.450 59.450 59.286 0.164 RESID 38 (K): CB 32.650 32.650 32.229 0.421 RESID 38 (K): H 7.920 7.920 7.953 -0.033 RESID 39 (M): N 118.050 118.050 118.059 -0.009 RESID 39 (M): HA 4.559 4.559 4.111 0.448 RESID 39 (M): C 179.720 179.720 178.540 1.180 RESID 39 (M): CA 57.250 57.250 58.440 -1.190 RESID 39 (M): CB 32.550 32.550 32.006 0.544 RESID 39 (M): H 8.370 8.370 7.748 0.622 RESID 40 (K): N 121.630 121.630 120.515 1.115 RESID 40 (K): HA 3.840 3.840 3.957 -0.117 RESID 40 (K): C 180.150 180.150 179.144 1.006 RESID 40 (K): CA 61.520 61.520 60.233 1.287 RESID 40 (K): CB 32.620 32.620 32.329 0.291 RESID 40 (K): H 9.490 9.490 8.534 0.956 RESID 41 (R): N 118.300 118.300 117.749 0.551 RESID 41 (R): HA 4.180 4.180 4.103 0.077 RESID 41 (R): C 180.080 180.080 178.094 1.986 RESID 41 (R): CA 59.750 59.750 58.784 0.966 RESID 41 (R): CB 30.010 30.010 30.218 -0.207 RESID 41 (R): H 7.610 7.610 7.960 -0.350 RESID 42 (V): N 121.750 121.750 119.007 2.743 RESID 42 (V): HA 3.745 3.745 3.925 -0.180 RESID 42 (V): C 178.130 178.130 177.578 0.552 RESID 42 (V): CA 66.760 66.760 66.121 0.639 RESID 42 (V): CB 31.520 31.520 32.554 -1.034 RESID 42 (V): H 7.760 7.760 7.851 -0.091 RESID 43 (V): N 120.580 120.580 121.489 -0.909 RESID 43 (V): HA 3.531 3.531 3.575 -0.044 RESID 43 (V): C 179.310 179.310 178.358 0.952 RESID 43 (V): CA 67.120 67.120 67.109 0.011 RESID 43 (V): CB 31.510 31.510 30.871 0.639 RESID 43 (V): H 8.500 8.500 8.634 -0.134 RESID 44 (Q): N 119.280 119.280 116.679 2.601 RESID 44 (Q): HA 4.010 4.010 4.078 -0.068 RESID 44 (Q): C 179.330 179.330 178.553 0.777 RESID 44 (Q): CA 59.060 59.060 58.569 0.491 RESID 44 (Q): CB 28.030 28.030 28.137 -0.107 RESID 44 (Q): H 8.400 8.400 8.679 -0.279 RESID 45 (H): N 119.160 119.160 119.782 -0.622 RESID 45 (H): HA 4.283 4.283 4.344 -0.061 RESID 45 (H): C 178.250 178.250 177.272 0.978 RESID 45 (H): CA 59.950 59.950 60.020 -0.070 RESID 45 (H): CB 27.150 27.150 29.845 -2.695 RESID 45 (H): H 8.190 8.190 8.047 0.143 RESID 46 (T): N 111.110 111.110 115.318 -4.208 RESID 46 (T): HA 3.859 3.859 4.069 -0.210 RESID 46 (T): C 176.350 176.350 177.363 -1.013 RESID 46 (T): CA 65.670 65.670 66.214 -0.544 RESID 46 (T): CB 69.190 69.190 69.013 0.177 RESID 46 (T): H 7.980 7.980 8.450 -0.470 RESID 47 (K): N 120.510 120.510 120.657 -0.147 RESID 47 (K): HA 4.090 4.090 4.156 -0.066 RESID 47 (K): C 178.150 178.150 178.696 -0.546 RESID 47 (K): CA 58.750 58.750 58.785 -0.035 RESID 47 (K): CB 32.360 32.360 32.388 -0.028 RESID 47 (K): H 7.410 7.410 7.901 -0.491 RESID 48 (G): N 104.210 104.210 105.436 -1.226 RESID 48 (G): C 174.220 174.220 174.413 -0.193 RESID 48 (G): CA 44.753 44.753 45.157 -0.404 RESID 48 (G): H 7.180 7.180 7.940 -0.760 RESID 49 (C): N 123.560 123.560 121.774 1.786 RESID 49 (C): HA 4.010 4.010 4.492 -0.482 RESID 49 (C): C 177.230 177.230 174.868 2.362 RESID 49 (C): CA 61.230 61.230 58.168 3.062 RESID 49 (C): CB 29.850 29.850 27.124 2.726 RESID 49 (C): H 6.981 6.981 8.043 -1.062 RESID 50 (K): N 128.350 128.350 123.470 4.880 RESID 50 (K): HA 4.524 4.524 4.050 0.474 RESID 50 (K): C 178.040 178.040 177.575 0.465 RESID 50 (K): CA 56.750 56.750 59.480 -2.729 RESID 50 (K): CB 32.950 32.950 32.224 0.726 RESID 50 (K): H 8.999 8.999 8.090 0.909 RESID 51 (R): N 122.550 122.550 117.933 4.617 RESID 51 (R): HA 4.428 4.428 4.210 0.218 RESID 51 (R): C 177.410 177.410 178.397 -0.987 RESID 51 (R): CA 57.750 57.750 57.208 0.542 RESID 51 (R): CB 31.860 31.860 28.780 3.080 RESID 51 (R): H 8.558 8.558 8.288 0.270 RESID 52 (K): N 119.040 119.040 120.788 -1.748 RESID 52 (K): HA 4.534 4.534 4.065 0.469 RESID 52 (K): C 177.610 177.610 178.395 -0.785 RESID 52 (K): CA 57.970 57.970 60.058 -2.088 RESID 52 (K): CB 32.350 32.350 32.116 0.234 RESID 52 (K): H 8.490 8.490 8.411 0.079 RESID 53 (T): N 113.034 113.034 107.953 5.081 RESID 53 (T): HA 4.160 4.160 4.249 -0.089 RESID 53 (T): C 175.610 175.610 175.353 0.257 RESID 53 (T): CA 64.050 64.050 63.868 0.182 RESID 53 (T): CB 69.120 69.120 68.782 0.338 RESID 53 (T): H 7.760 7.760 8.238 -0.478 RESID 54 (N): N 119.860 119.860 120.074 -0.214 RESID 54 (N): HA 4.920 4.920 4.607 0.313 RESID 54 (N): C 176.330 176.330 176.838 -0.508 RESID 54 (N): CA 53.720 53.720 54.851 -1.131 RESID 54 (N): CB 38.350 38.350 39.030 -0.680 RESID 54 (N): H 8.290 8.290 7.701 0.589 RESID 55 (G): N 107.570 107.570 103.677 3.893 RESID 55 (G): C 175.660 175.660 174.867 0.793 RESID 55 (G): CA 45.938 45.938 44.690 1.248 RESID 55 (G): H 8.006 8.006 7.831 0.175 RESID 56 (G): N 107.290 107.290 108.683 -1.393 RESID 56 (G): C 173.710 173.710 174.776 -1.066 RESID 56 (G): CA 45.570 45.570 45.094 0.476 RESID 56 (G): H 7.840 7.840 7.568 0.272 RESID 57 (C): N 122.730 122.730 120.509 2.221 RESID 57 (C): HA 4.505 4.505 4.878 -0.373 RESID 57 (C): C 175.090 175.090 173.039 2.051 RESID 57 (C): CA 55.950 55.950 55.330 0.620 RESID 57 (C): CB 30.760 30.760 28.168 2.592 RESID 57 (C): H 8.048 8.048 8.006 0.042 RESID 58 (P): HA 4.338 4.338 4.828 -0.490 RESID 58 (P): CA 65.050 65.050 62.554 2.496 RESID 58 (P): CB 32.620 32.620 31.299 1.321 RESID 59 (I): N 121.256 121.256 124.237 -2.981 RESID 59 (I): HA 3.818 3.818 4.080 -0.262 RESID 59 (I): C 178.820 178.820 176.393 2.427 RESID 59 (I): CA 64.590 64.590 62.802 1.788 RESID 59 (I): CB 38.890 38.890 38.445 0.445 RESID 59 (I): H 7.900 7.900 8.127 -0.227 RESID 60 (C): N 123.970 123.970 119.957 4.013 RESID 60 (C): HA 4.117 4.117 4.013 0.104 RESID 60 (C): C 178.110 178.110 176.756 1.354 RESID 60 (C): CA 66.090 66.090 63.752 2.338 RESID 60 (C): CB 29.150 29.150 26.852 2.298 RESID 60 (C): H 8.914 8.914 8.221 0.693 RESID 61 (K): N 117.210 117.210 119.063 -1.853 RESID 61 (K): HA 3.910 3.910 3.850 0.060 RESID 61 (K): C 179.460 179.460 178.805 0.655 RESID 61 (K): CA 59.970 59.970 59.869 0.101 RESID 61 (K): CB 32.650 32.650 32.349 0.301 RESID 61 (K): H 8.090 8.090 8.148 -0.058 RESID 62 (Q): N 117.780 117.780 117.896 -0.116 RESID 62 (Q): HA 4.203 4.203 4.157 0.046 RESID 62 (Q): C 178.564 178.564 178.953 -0.389 RESID 62 (Q): CA 58.450 58.450 58.365 0.085 RESID 62 (Q): CB 29.140 29.140 28.914 0.226 RESID 62 (Q): H 7.360 7.360 7.484 -0.124 RESID 63 (L): N 119.930 119.930 123.591 -3.661 RESID 63 (L): HA 4.218 4.218 4.109 0.109 RESID 63 (L): C 179.440 179.440 178.034 1.406 RESID 63 (L): CA 58.550 58.550 57.792 0.758 RESID 63 (L): CB 41.910 41.910 41.717 0.193 RESID 63 (L): H 8.075 8.075 8.975 -0.900 RESID 64 (I): N 120.280 120.280 120.339 -0.059 RESID 64 (I): HA 3.600 3.600 3.718 -0.118 RESID 64 (I): C 177.950 177.950 177.928 0.022 RESID 64 (I): CA 65.250 65.250 66.001 -0.751 RESID 64 (I): CB 37.320 37.320 37.333 -0.013 RESID 64 (I): H 8.466 8.466 8.911 -0.445 RESID 65 (A): N 122.590 122.590 122.284 0.306 RESID 65 (A): HA 4.185 4.185 4.086 0.099 RESID 65 (A): C 181.010 181.010 179.658 1.352 RESID 65 (A): CA 55.220 55.220 55.468 -0.248 RESID 65 (A): CB 18.450 18.450 18.158 0.292 RESID 65 (A): H 7.496 7.496 8.627 -1.131 RESID 66 (L): N 115.599 115.599 120.659 -5.060 RESID 66 (L): HA 4.100 4.100 4.402 -0.302 RESID 66 (L): C 179.380 179.380 178.879 0.501 RESID 66 (L): CA 57.930 57.930 57.892 0.038 RESID 66 (L): CB 41.410 41.410 41.602 -0.192 RESID 66 (L): H 8.139 8.139 8.026 0.113 RESID 67 (A): N 122.670 122.670 121.526 1.144 RESID 67 (A): HA 3.958 3.958 3.879 0.079 RESID 67 (A): C 180.060 180.060 179.511 0.549 RESID 67 (A): CA 55.750 55.750 55.520 0.230 RESID 67 (A): CB 19.220 19.220 18.254 0.966 RESID 67 (A): H 8.770 8.770 8.995 -0.225 RESID 68 (A): N 120.580 120.580 121.904 -1.324 RESID 68 (A): HA 4.142 4.142 4.680 -0.538 RESID 68 (A): C 179.540 179.540 179.588 -0.048 RESID 68 (A): CA 55.450 55.450 54.679 0.771 RESID 68 (A): CB 18.220 18.220 19.142 -0.922 RESID 68 (A): H 8.604 8.604 8.761 -0.157 RESID 69 (Y): HA 4.345 4.345 4.251 0.094 RESID 69 (Y): CA 57.750 57.750 60.436 -2.686 RESID 69 (Y): CB 38.580 38.580 37.641 0.939 RESID 71 (A): HA 4.000 4.000 3.854 0.146 RESID 71 (A): C 179.540 179.540 178.816 0.724 RESID 71 (A): CA 54.850 54.850 55.071 -0.221 RESID 71 (A): CB 19.650 19.650 18.333 1.317 RESID 72 (K): N 114.680 114.680 116.903 -2.223 RESID 72 (K): HA 3.904 3.904 4.008 -0.104 RESID 72 (K): C 177.120 177.120 178.879 -1.759 RESID 72 (K): CA 58.230 58.230 59.046 -0.816 RESID 72 (K): CB 32.340 32.340 32.589 -0.249 RESID 72 (K): H 7.080 7.080 7.965 -0.885 RESID 73 (H): N 113.498 113.498 115.872 -2.374 RESID 73 (H): HA 4.826 4.826 4.575 0.251 RESID 73 (H): C 173.660 173.660 175.343 -1.683 RESID 73 (H): CA 54.380 54.380 57.140 -2.760 RESID 73 (H): CB 30.350 30.350 31.744 -1.394 RESID 73 (H): H 7.250 7.250 7.747 -0.497 RESID 74 (C): N 123.830 123.830 120.641 3.189 RESID 74 (C): HA 4.150 4.150 4.366 -0.216 RESID 74 (C): C 176.480 176.480 173.829 2.651 RESID 74 (C): CA 60.250 60.250 58.054 2.196 RESID 74 (C): CB 29.930 29.930 26.170 3.760 RESID 74 (C): H 7.140 7.140 8.432 -1.292 RESID 75 (Q): N 128.740 128.740 127.925 0.815 RESID 75 (Q): HA 4.685 4.685 4.185 0.500 RESID 75 (Q): C 176.090 176.090 174.956 1.134 RESID 75 (Q): CA 54.900 54.900 56.199 -1.299 RESID 75 (Q): CB 29.840 29.840 27.647 2.193 RESID 75 (Q): H 9.088 9.088 8.337 0.751 RESID 76 (E): N 123.190 123.190 123.226 -0.036 RESID 76 (E): HA 4.480 4.480 4.523 -0.043 RESID 76 (E): C 177.030 177.030 174.788 2.242 RESID 76 (E): CA 56.210 56.210 55.628 0.582 RESID 76 (E): CB 30.660 30.660 32.447 -1.787 RESID 76 (E): H 8.390 8.390 7.911 0.479 RESID 77 (N): N 124.760 124.760 123.570 1.190 RESID 77 (N): HA 4.549 4.549 4.777 -0.228 RESID 77 (N): C 176.070 176.070 176.191 -0.121 RESID 77 (N): CA 55.100 55.100 52.302 2.798 RESID 77 (N): CB 38.650 38.650 38.686 -0.036 RESID 77 (N): H 8.848 8.848 8.697 0.151 RESID 78 (K): N 120.810 120.810 120.733 0.077 RESID 78 (K): HA 4.460 4.460 4.102 0.358 RESID 78 (K): C 175.230 175.230 175.362 -0.132 RESID 78 (K): CA 54.920 54.920 58.399 -3.479 RESID 78 (K): CB 31.020 31.020 31.834 -0.814 RESID 78 (K): H 8.636 8.636 7.589 1.047 RESID 80 (P): HA 4.710 4.710 4.425 0.285 RESID 80 (P): CA 62.850 62.850 63.928 -1.078 RESID 80 (P): CB 32.150 32.150 32.704 -0.554 RESID 81 (V): HA 3.578 3.578 4.207 -0.629 RESID 81 (V): CA 62.350 62.350 58.716 3.634 RESID 81 (V): CB 31.616 31.616 31.909 -0.293 RESID 82 (P): HA 4.850 4.850 3.800 1.050 RESID 82 (P): CA 63.350 63.350 62.116 1.234 RESID 82 (P): CB 32.050 32.050 32.059 -0.009 RESID 83 (F): HA 4.160 4.160 4.260 -0.100 RESID 83 (F): CA 58.950 58.950 59.197 -0.247 RESID 83 (F): CB 38.250 38.250 36.168 2.082 RESID 84 (C): HA 4.597 4.597 4.919 -0.322 RESID 84 (C): CA 56.750 56.750 55.702 1.048 RESID 84 (C): CB 30.150 30.150 30.460 -0.310 RESID 85 (L): N 119.930 119.930 120.354 -0.424 RESID 85 (L): HA 3.958 3.958 4.313 -0.355 RESID 85 (L): CA 59.350 59.350 56.477 2.873 RESID 85 (L): CB 38.180 38.180 39.005 -0.825 RESID 85 (L): H 8.220 8.220 8.783 -0.563 RESID 86 (N): N 115.750 115.750 117.388 -1.638 RESID 86 (N): HA 4.580 4.580 4.793 -0.213 RESID 86 (N): CA 51.860 51.860 54.178 -2.318 RESID 86 (N): CB 38.610 38.610 40.323 -1.713 RESID 86 (N): H 7.789 7.789 8.416 -0.627 RESID 87 (I): N 123.260 123.260 120.836 2.424 RESID 87 (I): HA 4.220 4.220 4.054 0.166 RESID 87 (I): CA 61.850 61.850 62.769 -0.919 RESID 87 (I): CB 41.330 41.330 39.108 2.222 RESID 87 (I): H 7.160 7.160 8.433 -1.273 RESID 88 (K): HA 4.450 4.450 4.673 -0.223 RESID 88 (K): CA 54.530 54.530 54.650 -0.120 RESID 88 (K): CB 31.450 31.450 34.062 -2.612 RESID 89 (Q): HA 4.450 4.450 4.613 -0.163 RESID 89 (Q): CA 56.210 56.210 55.929 0.281 RESID 89 (Q): CB 29.250 29.250 28.546 0.704 N HA C CA CB H RESID 3 (Q): 3.846 -0.148 0.877 -0.003 0.423 0.164 RESID 4 (S): 3.391 0.140 -0.313 -3.430 1.087 -0.106 RESID 5 (P): ----- 0.033 2.042 0.651 0.107 ----- RESID 6 (G): 1.962 ----- 0.619 1.162 ----- 0.734 RESID 7 (D): -1.441 0.303 0.277 -2.616 0.311 0.232 RESID 8 (S): 2.667 0.078 -0.371 -0.833 0.123 -0.094 RESID 9 (R): 1.441 0.120 -0.905 -0.460 0.405 0.777 RESID 10 (R): -0.289 0.052 -0.638 -1.507 0.365 -0.298 RESID 11 (L): 1.320 0.136 1.112 -0.924 0.626 -0.491 RESID 12 (S): 1.472 0.145 0.203 -0.879 0.499 0.455 RESID 13 (I): 3.941 -0.175 0.053 0.784 0.409 0.368 RESID 14 (Q): -2.655 0.090 1.315 0.035 -0.634 -0.922 RESID 15 (R): 0.257 0.124 0.926 -0.145 0.062 -0.224 RESID 16 (A): 0.080 -0.166 0.501 0.606 0.264 0.300 RESID 17 (I): -1.541 0.310 0.377 -1.006 -0.099 -0.113 RESID 18 (Q): -0.028 0.277 0.914 0.074 -0.416 -0.523 RESID 19 (S): 0.243 0.237 0.109 -0.143 0.053 -0.507 RESID 20 (L): 0.907 0.062 -1.011 0.580 0.378 0.328 RESID 21 (V): -0.155 0.000 1.259 -0.790 -0.193 -0.367 RESID 22 (H): -3.175 0.026 1.552 -0.208 -2.043 -0.247 RESID 23 (A): 0.356 0.048 0.938 0.353 1.000 0.043 RESID 24 (A): -2.795 0.074 -1.424 -0.338 0.142 0.531 RESID 25 (Q): -4.934 0.335 -1.266 -2.122 0.782 -0.967 RESID 26 (C): 4.187 -0.340 3.146 1.871 0.615 -1.051 RESID 27 (R): 3.025 0.094 1.463 -0.402 0.963 0.379 RESID 28 (N): -0.938 0.079 0.925 -1.005 -1.419 -0.189 RESID 29 (A): 3.487 -0.050 1.714 0.566 -0.933 0.525 RESID 30 (N): -0.167 -0.032 -0.113 -0.391 -0.312 0.255 RESID 31 (C): 1.824 -0.244 2.888 1.573 1.099 -0.337 RESID 32 (S): 3.613 -0.052 1.516 0.419 1.381 0.390 RESID 33 (L): -0.011 -0.407 2.433 2.862 -1.976 1.054 RESID 34 (P): ----- -0.140 0.511 0.003 0.150 ----- RESID 35 (S): -1.024 -0.219 -1.570 -0.723 0.214 -0.291 RESID 36 (C): 2.489 0.171 0.716 1.154 1.936 -0.509 RESID 37 (Q): -3.017 0.199 1.542 0.854 -0.513 -0.519 RESID 38 (K): -2.117 0.055 0.014 0.164 0.421 -0.033 RESID 39 (M): -0.009 0.448 1.180 -1.190 0.544 0.622 RESID 40 (K): 1.115 -0.117 1.006 1.287 0.291 0.956 RESID 41 (R): 0.551 0.077 1.986 0.966 -0.207 -0.350 RESID 42 (V): 2.743 -0.180 0.552 0.639 -1.034 -0.091 RESID 43 (V): -0.909 -0.044 0.952 0.011 0.639 -0.134 RESID 44 (Q): 2.601 -0.068 0.777 0.491 -0.107 -0.279 RESID 45 (H): -0.622 -0.061 0.978 -0.070 -2.695 0.143 RESID 46 (T): -4.208 -0.210 -1.013 -0.544 0.177 -0.470 RESID 47 (K): -0.147 -0.066 -0.546 -0.035 -0.028 -0.491 RESID 48 (G): -1.226 ----- -0.193 -0.404 ----- -0.760 RESID 49 (C): 1.786 -0.482 2.362 3.062 2.726 -1.062 RESID 50 (K): 4.880 0.474 0.465 -2.729 0.726 0.909 RESID 51 (R): 4.617 0.218 -0.987 0.542 3.080 0.270 RESID 52 (K): -1.748 0.469 -0.785 -2.088 0.234 0.079 RESID 53 (T): 5.081 -0.089 0.257 0.182 0.338 -0.478 RESID 54 (N): -0.214 0.313 -0.508 -1.131 -0.680 0.589 RESID 55 (G): 3.893 ----- 0.793 1.248 ----- 0.175 RESID 56 (G): -1.393 ----- -1.066 0.476 ----- 0.272 RESID 57 (C): 2.221 -0.373 2.051 0.620 2.592 0.042 RESID 58 (P): ----- -0.490 ----- 2.496 1.321 ----- RESID 59 (I): -2.981 -0.262 2.427 1.788 0.445 -0.227 RESID 60 (C): 4.013 0.104 1.354 2.338 2.298 0.693 RESID 61 (K): -1.853 0.060 0.655 0.101 0.301 -0.058 RESID 62 (Q): -0.116 0.046 -0.389 0.085 0.226 -0.124 RESID 63 (L): -3.661 0.109 1.406 0.758 0.193 -0.900 RESID 64 (I): -0.059 -0.118 0.022 -0.751 -0.013 -0.445 RESID 65 (A): 0.306 0.099 1.352 -0.248 0.292 -1.131 RESID 66 (L): -5.060 -0.302 0.501 0.038 -0.192 0.113 RESID 67 (A): 1.144 0.079 0.549 0.230 0.966 -0.225 RESID 68 (A): -1.324 -0.538 -0.048 0.771 -0.922 -0.157 RESID 69 (Y): ----- 0.094 ----- -2.686 0.939 ----- RESID 71 (A): ----- 0.146 0.724 -0.221 1.317 ----- RESID 72 (K): -2.223 -0.104 -1.759 -0.816 -0.249 -0.885 RESID 73 (H): -2.374 0.251 -1.683 -2.760 -1.394 -0.497 RESID 74 (C): 3.189 -0.216 2.651 2.196 3.760 -1.292 RESID 75 (Q): 0.815 0.500 1.134 -1.299 2.193 0.751 RESID 76 (E): -0.036 -0.043 2.242 0.582 -1.787 0.479 RESID 77 (N): 1.190 -0.228 -0.121 2.798 -0.036 0.151 RESID 78 (K): 0.077 0.358 -0.132 -3.479 -0.814 1.047 RESID 80 (P): ----- 0.285 ----- -1.078 -0.554 ----- RESID 81 (V): ----- -0.629 ----- 3.634 -0.293 ----- RESID 82 (P): ----- 1.050 ----- 1.234 -0.009 ----- RESID 83 (F): ----- -0.100 ----- -0.247 2.082 ----- RESID 84 (C): ----- -0.322 ----- 1.048 -0.310 ----- RESID 85 (L): -0.424 -0.355 ----- 2.873 -0.825 -0.563 RESID 86 (N): -1.638 -0.213 ----- -2.318 -1.713 -0.627 RESID 87 (I): 2.424 0.166 ----- -0.919 2.222 -1.273 RESID 88 (K): ----- -0.223 ----- -0.120 -2.612 ----- RESID 89 (Q): ----- -0.163 ----- 0.281 0.704 ----- DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 73 Average Difference: -0.365 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 90 Average Difference: -0.018 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 74 Average Difference: -0.563 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.416 ppm Count: 86 Average Difference: -0.036 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 82 Average Difference: -0.236 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 73 Average Difference: 0.089 +/- 0.567 ppm