For BMRB entry 19750: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 112.492 -1.602 RESID 2 (G): C 174.890 174.890 174.421 0.469 RESID 2 (G): CA 45.550 45.550 44.821 0.729 RESID 2 (G): H 8.294 8.294 8.103 0.191 RESID 3 (I): N 120.800 120.800 120.932 -0.132 RESID 3 (I): HA 4.032 4.032 3.771 0.261 RESID 3 (I): C 176.740 176.740 177.355 -0.615 RESID 3 (I): CA 62.240 62.240 63.714 -1.474 RESID 3 (I): CB 37.460 37.460 38.161 -0.701 RESID 3 (I): H 7.861 7.861 8.101 -0.240 RESID 4 (V): N 121.090 121.090 117.009 4.081 RESID 4 (V): HA 3.883 3.883 3.724 0.159 RESID 4 (V): C 176.990 176.990 177.681 -0.691 RESID 4 (V): CA 63.620 63.620 65.477 -1.857 RESID 4 (V): CB 31.170 31.170 31.977 -0.806 RESID 4 (V): H 7.857 7.857 7.878 -0.021 RESID 5 (Q): N 121.380 121.380 119.947 1.433 RESID 5 (Q): HA 4.235 4.235 3.835 0.400 RESID 5 (Q): C 176.960 176.960 178.159 -1.199 RESID 5 (Q): CA 56.750 56.750 59.276 -2.526 RESID 5 (Q): CB 28.250 28.250 28.148 0.102 RESID 5 (Q): H 8.051 8.051 8.343 -0.292 RESID 6 (Q): N 119.480 119.480 118.117 1.363 RESID 6 (Q): HA 4.368 4.368 3.915 0.453 RESID 6 (Q): C 176.720 176.720 178.714 -1.994 RESID 6 (Q): CA 56.120 56.120 58.994 -2.874 RESID 6 (Q): CB 28.220 28.220 28.321 -0.101 RESID 6 (Q): H 8.018 8.018 7.813 0.205 RESID 7 (Q): N 120.360 120.360 118.730 1.630 RESID 7 (Q): HA 4.189 4.189 4.002 0.187 RESID 7 (Q): C 176.180 176.180 178.789 -2.609 RESID 7 (Q): CA 56.850 56.850 58.761 -1.911 RESID 7 (Q): CB 28.080 28.080 28.325 -0.245 RESID 7 (Q): H 8.151 8.151 7.817 0.334 RESID 8 (N): N 119.230 119.230 118.261 0.969 RESID 8 (N): HA 4.452 4.452 4.588 -0.136 RESID 8 (N): C 176.300 176.300 177.692 -1.392 RESID 8 (N): CA 54.800 54.800 55.394 -0.594 RESID 8 (N): CB 38.200 38.200 38.236 -0.036 RESID 8 (N): H 8.256 8.256 8.583 -0.327 RESID 9 (N): N 119.840 119.840 120.385 -0.545 RESID 9 (N): C 177.150 177.150 177.507 -0.357 RESID 9 (N): CA 54.940 54.940 55.461 -0.521 RESID 9 (N): CB 37.680 37.680 38.375 -0.695 RESID 9 (N): H 8.319 8.319 8.602 -0.283 RESID 10 (L): N 122.900 122.900 121.958 0.942 RESID 10 (L): HA 4.134 4.134 4.040 0.094 RESID 10 (L): C 178.050 178.050 178.163 -0.113 RESID 10 (L): CA 57.690 57.690 58.381 -0.691 RESID 10 (L): CB 40.760 40.760 42.006 -1.246 RESID 10 (L): H 8.194 8.194 8.541 -0.347 RESID 11 (L): N 118.800 118.800 117.361 1.439 RESID 11 (L): HA 4.008 4.008 4.084 -0.076 RESID 11 (L): C 178.830 178.830 178.706 0.124 RESID 11 (L): CA 57.670 57.670 56.822 0.848 RESID 11 (L): CB 40.230 40.230 41.928 -1.698 RESID 11 (L): H 8.030 8.030 7.503 0.527 RESID 12 (R): N 117.710 117.710 118.754 -1.044 RESID 12 (R): HA 4.013 4.013 4.103 -0.090 RESID 12 (R): C 178.840 178.840 178.510 0.330 RESID 12 (R): CA 58.620 58.620 58.835 -0.215 RESID 12 (R): CB 29.050 29.050 30.281 -1.231 RESID 12 (R): H 7.845 7.845 7.476 0.369 RESID 13 (A): N 121.870 121.870 122.926 -1.056 RESID 13 (A): HA 4.194 4.194 4.077 0.117 RESID 13 (A): C 180.040 180.040 179.141 0.899 RESID 13 (A): CA 54.480 54.480 54.987 -0.507 RESID 13 (A): CB 17.500 17.500 18.328 -0.829 RESID 13 (A): H 7.681 7.681 8.552 -0.871 RESID 14 (I): N 118.010 118.010 119.009 -0.999 RESID 14 (I): HA 3.733 3.733 3.680 0.053 RESID 14 (I): C 177.760 177.760 178.245 -0.485 RESID 14 (I): CA 64.340 64.340 64.784 -0.445 RESID 14 (I): CB 37.200 37.200 38.027 -0.827 RESID 14 (I): H 7.975 7.975 7.652 0.323 RESID 15 (E): N 117.430 117.430 118.500 -1.070 RESID 15 (E): HA 3.952 3.952 4.359 -0.407 RESID 15 (E): C 177.030 177.030 178.265 -1.235 RESID 15 (E): CA 57.920 57.920 59.019 -1.099 RESID 15 (E): CB 27.420 27.420 29.606 -2.186 RESID 15 (E): H 8.110 8.110 8.060 0.050 RESID 16 (A): N 119.580 119.580 121.188 -1.608 RESID 16 (A): HA 4.343 4.343 4.276 0.067 RESID 16 (A): C 178.570 178.570 176.847 1.723 RESID 16 (A): CA 52.650 52.650 52.908 -0.258 RESID 16 (A): CB 18.080 18.080 16.976 1.104 RESID 16 (A): H 7.457 7.457 7.980 -0.523 RESID 17 (Q): N 118.840 118.840 113.563 5.277 RESID 17 (Q): HA 4.431 4.431 4.435 -0.004 RESID 17 (Q): C 176.160 176.160 176.946 -0.786 RESID 17 (Q): CA 54.630 54.630 55.579 -0.949 RESID 17 (Q): CB 26.380 26.380 28.675 -2.295 RESID 17 (Q): H 7.642 7.642 8.167 -0.525 RESID 18 (Q): N 120.730 120.730 121.058 -0.328 RESID 18 (Q): HA 4.017 4.017 3.974 0.043 RESID 18 (Q): C 177.480 177.480 177.384 0.096 RESID 18 (Q): CA 58.290 58.290 59.499 -1.209 RESID 18 (Q): CB 28.120 28.120 28.785 -0.665 RESID 18 (Q): H 7.975 7.975 7.714 0.261 RESID 19 (H): N 117.470 117.470 117.471 -0.001 RESID 19 (H): HA 4.674 4.674 4.393 0.281 RESID 19 (H): C 176.330 176.330 177.201 -0.871 RESID 19 (H): CA 56.960 56.960 59.329 -2.369 RESID 19 (H): CB 27.420 27.420 29.327 -1.907 RESID 19 (H): H 8.697 8.697 8.609 0.088 RESID 20 (L): N 120.410 120.410 121.045 -0.635 RESID 20 (L): HA 4.050 4.050 4.173 -0.123 RESID 20 (L): C 179.680 179.680 178.307 1.373 RESID 20 (L): CA 57.740 57.740 57.352 0.388 RESID 20 (L): CB 40.830 40.830 41.784 -0.954 RESID 20 (L): H 8.026 8.026 7.965 0.061 RESID 21 (L): N 121.930 121.930 119.106 2.824 RESID 21 (L): HA 4.059 4.059 3.995 0.064 RESID 21 (L): C 178.540 178.540 179.387 -0.847 RESID 21 (L): CA 58.130 58.130 58.398 -0.267 RESID 21 (L): CB 40.130 40.130 40.840 -0.710 RESID 21 (L): H 8.433 8.433 7.631 0.802 RESID 22 (Q): N 118.540 118.540 118.087 0.453 RESID 22 (Q): HA 4.013 4.013 4.199 -0.186 RESID 22 (Q): C 179.430 179.430 178.627 0.803 RESID 22 (Q): CA 58.900 58.900 58.419 0.481 RESID 22 (Q): CB 27.470 27.470 28.583 -1.113 RESID 22 (Q): H 8.087 8.087 7.572 0.515 RESID 23 (L): N 120.750 120.750 121.105 -0.355 RESID 23 (L): HA 4.231 4.231 4.080 0.151 RESID 23 (L): C 178.420 178.420 178.824 -0.404 RESID 23 (L): CA 57.630 57.630 57.889 -0.259 RESID 23 (L): CB 41.290 41.290 42.169 -0.879 RESID 23 (L): H 8.013 8.013 8.206 -0.193 RESID 24 (T): N 116.790 116.790 115.894 0.896 RESID 24 (T): C 176.180 176.180 176.572 -0.392 RESID 24 (T): H 8.024 8.024 8.499 -0.475 RESID 25 (V): N 121.130 121.130 121.060 0.070 RESID 25 (V): HA 3.575 3.575 3.924 -0.349 RESID 25 (V): C 177.600 177.600 177.731 -0.131 RESID 25 (V): CA 66.820 66.820 66.103 0.717 RESID 25 (V): CB 30.830 30.830 31.565 -0.735 RESID 25 (V): H 8.068 8.068 7.465 0.603 RESID 26 (W): N 120.520 120.520 120.489 0.031 RESID 26 (W): HA 4.180 4.180 4.753 -0.573 RESID 26 (W): C 178.700 178.700 178.498 0.202 RESID 26 (W): CA 61.430 61.430 60.430 1.000 RESID 26 (W): CB 27.740 27.740 29.011 -1.271 RESID 26 (W): H 7.983 7.983 8.726 -0.743 RESID 27 (G): N 107.880 107.880 108.303 -0.423 RESID 27 (G): C 174.990 174.990 175.880 -0.890 RESID 27 (G): CA 47.240 47.240 47.059 0.181 RESID 27 (G): H 8.846 8.846 8.680 0.166 RESID 28 (I): N 122.330 122.330 117.548 4.782 RESID 28 (I): HA 3.612 3.612 3.945 -0.333 RESID 28 (I): C 178.030 178.030 177.263 0.767 RESID 28 (I): CA 64.860 64.860 64.028 0.832 RESID 28 (I): CB 36.510 36.510 37.521 -1.011 RESID 28 (I): H 8.427 8.427 7.532 0.895 RESID 29 (K): N 119.850 119.850 121.366 -1.516 RESID 29 (K): HA 4.022 4.022 3.961 0.061 RESID 29 (K): C 180.050 180.050 178.735 1.315 RESID 29 (K): CA 59.270 59.270 59.138 0.132 RESID 29 (K): CB 30.680 30.680 31.931 -1.251 RESID 29 (K): H 7.993 7.993 7.453 0.540 RESID 30 (Q): N 118.870 118.870 118.247 0.623 RESID 30 (Q): HA 3.840 3.840 4.055 -0.215 RESID 30 (Q): C 178.750 178.750 178.544 0.206 RESID 30 (Q): CA 57.160 57.160 58.504 -1.344 RESID 30 (Q): CB 26.860 26.860 28.390 -1.530 RESID 30 (Q): H 7.800 7.800 7.875 -0.075 RESID 31 (L): N 120.220 120.220 120.160 0.060 RESID 31 (L): HA 3.966 3.966 4.246 -0.280 RESID 31 (L): C 179.300 179.300 178.935 0.365 RESID 31 (L): CA 57.210 57.210 57.770 -0.560 RESID 31 (L): CB 40.660 40.660 41.828 -1.168 RESID 31 (L): H 7.873 7.873 7.419 0.454 RESID 32 (Q): N 118.830 118.830 119.943 -1.113 RESID 32 (Q): HA 3.943 3.943 3.923 0.020 RESID 32 (Q): C 177.910 177.910 178.336 -0.426 RESID 32 (Q): CA 58.220 58.220 58.812 -0.592 RESID 32 (Q): CB 28.020 28.020 28.574 -0.554 RESID 32 (Q): H 8.216 8.216 8.102 0.114 RESID 33 (A): N 121.340 121.340 119.225 2.115 RESID 33 (A): HA 4.185 4.185 4.180 0.005 RESID 33 (A): C 179.050 179.050 177.638 1.412 RESID 33 (A): CA 53.460 53.460 53.040 0.420 RESID 33 (A): CB 17.720 17.720 18.408 -0.688 RESID 33 (A): H 7.647 7.647 7.748 -0.101 RESID 34 (R): N 117.580 117.580 118.912 -1.332 RESID 34 (R): HA 4.306 4.306 4.147 0.159 RESID 34 (R): C 176.800 176.800 176.937 -0.137 RESID 34 (R): CA 56.230 56.230 57.176 -0.946 RESID 34 (R): CB 29.650 29.650 30.543 -0.893 RESID 34 (R): H 7.612 7.612 7.902 -0.290 RESID 35 (S): N 114.960 114.960 114.297 0.663 RESID 35 (S): HA 4.343 4.343 4.488 -0.145 RESID 35 (S): C 175.290 175.290 175.502 -0.212 RESID 35 (S): CA 58.930 58.930 58.003 0.927 RESID 35 (S): CB 63.370 63.370 64.372 -1.002 RESID 35 (S): H 7.827 7.827 7.596 0.231 RESID 36 (G): N 110.340 110.340 109.653 0.687 RESID 36 (G): C 174.840 174.840 173.924 0.916 RESID 36 (G): CA 45.340 45.340 44.452 0.888 RESID 36 (G): H 8.132 8.132 8.538 -0.406 RESID 37 (G): N 108.880 108.880 107.358 1.522 RESID 37 (G): C 174.400 174.400 174.606 -0.206 RESID 37 (G): CA 44.970 44.970 44.465 0.505 RESID 37 (G): H 8.190 8.190 7.402 0.788 RESID 38 (R): N 120.630 120.630 121.590 -0.960 RESID 38 (R): HA 4.315 4.315 4.588 -0.273 RESID 38 (R): C 176.900 176.900 175.668 1.232 RESID 38 (R): CA 56.050 56.050 56.014 0.036 RESID 38 (R): CB 29.750 29.750 30.688 -0.938 RESID 38 (R): H 8.118 8.118 8.536 -0.418 RESID 39 (G): N 109.360 109.360 108.906 0.454 RESID 39 (G): C 174.690 174.690 173.896 0.794 RESID 39 (G): CA 45.120 45.120 44.780 0.340 RESID 39 (G): H 8.374 8.374 8.202 0.172 RESID 40 (G): N 109.060 109.060 107.915 1.145 RESID 40 (G): C 174.680 174.680 174.074 0.606 RESID 40 (G): CA 45.080 45.080 44.749 0.331 RESID 40 (G): H 7.995 7.995 8.441 -0.446 RESID 41 (W): N 121.260 121.260 127.229 -5.969 RESID 41 (W): HA 4.399 4.399 4.764 -0.365 RESID 41 (W): C 177.300 177.300 176.234 1.066 RESID 41 (W): CA 58.580 58.580 57.285 1.295 RESID 41 (W): CB 28.690 28.690 30.821 -2.131 RESID 41 (W): H 8.176 8.176 8.969 -0.793 RESID 42 (M): N 118.570 118.570 120.475 -1.905 RESID 42 (M): HA 4.185 4.185 4.242 -0.057 RESID 42 (M): C 177.930 177.930 178.335 -0.405 RESID 42 (M): CA 57.460 57.460 58.672 -1.212 RESID 42 (M): CB 30.920 30.920 32.287 -1.367 RESID 42 (M): H 8.120 8.120 8.291 -0.171 RESID 43 (E): N 119.600 119.600 118.878 0.722 RESID 43 (E): HA 4.199 4.199 3.934 0.265 RESID 43 (E): C 177.980 177.980 178.714 -0.734 RESID 43 (E): CA 57.520 57.520 60.064 -2.544 RESID 43 (E): CB 27.560 27.560 28.898 -1.338 RESID 43 (E): H 7.834 7.834 8.762 -0.928 RESID 44 (W): N 120.890 120.890 117.350 3.540 RESID 44 (W): HA 4.492 4.492 4.373 0.119 RESID 44 (W): C 177.480 177.480 177.800 -0.320 RESID 44 (W): CA 58.960 58.960 59.080 -0.119 RESID 44 (W): CB 28.420 28.420 28.527 -0.107 RESID 44 (W): H 7.824 7.824 8.482 -0.658 RESID 45 (D): N 118.210 118.210 117.723 0.487 RESID 45 (D): HA 4.352 4.352 4.636 -0.284 RESID 45 (D): C 177.070 177.070 177.037 0.033 RESID 45 (D): CA 55.950 55.950 56.066 -0.116 RESID 45 (D): CB 38.260 38.260 40.562 -2.302 RESID 45 (D): H 8.325 8.325 7.956 0.369 RESID 46 (R): N 119.510 119.510 119.772 -0.262 RESID 46 (R): HA 4.101 4.101 4.368 -0.267 RESID 46 (R): C 178.410 178.410 178.016 0.394 RESID 46 (R): CA 58.440 58.440 58.217 0.223 RESID 46 (R): CB 29.190 29.190 31.300 -2.110 RESID 46 (R): H 7.860 7.860 8.282 -0.422 RESID 47 (E): N 118.470 118.470 120.960 -2.490 RESID 47 (E): HA 4.287 4.287 4.167 0.120 RESID 47 (E): C 178.170 178.170 178.645 -0.475 RESID 47 (E): CA 57.810 57.810 59.149 -1.339 RESID 47 (E): CB 27.720 27.720 29.503 -1.783 RESID 47 (E): H 7.874 7.874 7.581 0.293 RESID 48 (I): N 118.800 118.800 115.187 3.613 RESID 48 (I): HA 3.929 3.929 3.803 0.126 RESID 48 (I): C 178.060 178.060 177.325 0.735 RESID 48 (I): CA 64.030 64.030 64.056 -0.026 RESID 48 (I): CB 36.990 36.990 37.433 -0.443 RESID 48 (I): H 8.199 8.199 7.620 0.579 RESID 49 (N): N 119.580 119.580 119.045 0.535 RESID 49 (N): HA 4.599 4.599 4.708 -0.109 RESID 49 (N): C 177.110 177.110 177.750 -0.640 RESID 49 (N): CA 55.700 55.700 55.181 0.519 RESID 49 (N): CB 38.080 38.080 38.208 -0.128 RESID 49 (N): H 8.085 8.085 8.052 0.033 RESID 50 (N): N 118.690 118.690 120.982 -2.292 RESID 50 (N): HA 4.534 4.534 4.457 0.077 RESID 50 (N): C 177.120 177.120 176.979 0.141 RESID 50 (N): CA 55.060 55.060 56.468 -1.408 RESID 50 (N): CB 37.680 37.680 38.532 -0.852 RESID 50 (N): H 8.020 8.020 8.146 -0.126 RESID 51 (Y): N 118.430 118.430 117.922 0.508 RESID 51 (Y): HA 4.534 4.534 4.500 0.034 RESID 51 (Y): C 177.480 177.480 176.187 1.293 RESID 51 (Y): CA 60.430 60.430 59.913 0.517 RESID 51 (Y): CB 37.710 37.710 38.788 -1.078 RESID 51 (Y): H 8.106 8.106 7.735 0.371 RESID 52 (T): N 114.470 114.470 115.329 -0.859 RESID 52 (T): HA 3.943 3.943 4.271 -0.328 RESID 52 (T): C 176.970 176.970 176.057 0.913 RESID 52 (T): CA 66.220 66.220 65.418 0.802 RESID 52 (T): CB 67.580 67.580 69.087 -1.507 RESID 52 (T): H 8.247 8.247 8.018 0.229 RESID 53 (S): N 118.260 118.260 118.389 -0.129 RESID 53 (S): HA 4.338 4.338 4.476 -0.138 RESID 53 (S): C 176.990 176.990 175.842 1.148 RESID 53 (S): CA 61.300 61.300 60.927 0.373 RESID 53 (S): CB 62.020 62.020 63.071 -1.051 RESID 53 (S): H 8.064 8.064 7.766 0.298 RESID 54 (L): N 123.950 123.950 122.762 1.188 RESID 54 (L): HA 4.250 4.250 4.077 0.172 RESID 54 (L): C 179.060 179.060 177.466 1.594 RESID 54 (L): CA 57.690 57.690 57.810 -0.120 RESID 54 (L): CB 40.990 40.990 42.127 -1.137 RESID 54 (L): H 7.631 7.631 7.373 0.258 RESID 55 (I): N 118.770 118.770 116.091 2.679 RESID 55 (I): HA 3.719 3.719 3.875 -0.156 RESID 55 (I): C 177.570 177.570 176.814 0.756 RESID 55 (I): CA 64.520 64.520 62.086 2.434 RESID 55 (I): CB 36.460 36.460 37.821 -1.361 RESID 55 (I): H 8.051 8.051 7.521 0.530 RESID 56 (H): N 117.770 117.770 120.385 -2.615 RESID 56 (H): HA 4.255 4.255 4.455 -0.200 RESID 56 (H): C 176.790 176.790 177.162 -0.372 RESID 56 (H): CA 59.090 59.090 59.131 -0.041 RESID 56 (H): CB 27.600 27.600 29.814 -2.214 RESID 56 (H): H 8.339 8.339 7.770 0.569 RESID 57 (S): N 115.350 115.350 115.108 0.242 RESID 57 (S): HA 4.245 4.245 4.290 -0.045 RESID 57 (S): C 175.990 175.990 175.976 0.014 RESID 57 (S): CA 61.580 61.580 61.246 0.334 RESID 57 (S): CB 62.280 62.280 63.019 -0.739 RESID 57 (S): H 8.137 8.137 7.885 0.252 RESID 58 (L): N 122.540 122.540 123.102 -0.562 RESID 58 (L): HA 4.162 4.162 4.161 0.001 RESID 58 (L): C 178.930 178.930 178.029 0.901 RESID 58 (L): CA 57.290 57.290 57.165 0.125 RESID 58 (L): CB 41.190 41.190 42.119 -0.929 RESID 58 (L): H 7.914 7.914 7.525 0.389 RESID 59 (I): N 118.010 118.010 118.918 -0.908 RESID 59 (I): HA 3.789 3.789 3.639 0.150 RESID 59 (I): C 178.120 178.120 177.249 0.871 RESID 59 (I): CA 63.830 63.830 65.394 -1.564 RESID 59 (I): CB 37.150 37.150 37.947 -0.797 RESID 59 (I): H 7.921 7.921 7.433 0.488 RESID 60 (E): N 119.640 119.640 119.829 -0.189 RESID 60 (E): HA 4.134 4.134 3.768 0.366 RESID 60 (E): C 177.950 177.950 178.023 -0.073 RESID 60 (E): CA 57.560 57.560 59.538 -1.978 RESID 60 (E): CB 27.710 27.710 29.447 -1.737 RESID 60 (E): H 7.925 7.925 7.637 0.288 RESID 61 (E): N 118.990 118.990 116.520 2.470 RESID 61 (E): HA 4.245 4.245 4.141 0.104 RESID 61 (E): C 177.450 177.450 178.135 -0.685 RESID 61 (E): CA 57.100 57.100 58.414 -1.314 RESID 61 (E): CB 27.620 27.620 29.603 -1.983 RESID 61 (E): H 8.048 8.048 7.619 0.429 RESID 62 (S): N 115.260 115.260 114.200 1.060 RESID 62 (S): HA 4.324 4.324 4.381 -0.057 RESID 62 (S): C 174.940 174.940 174.834 0.106 RESID 62 (S): CA 59.620 59.620 60.398 -0.778 RESID 62 (S): CB 63.130 63.130 63.626 -0.496 RESID 62 (S): H 7.893 7.893 7.354 0.539 RESID 63 (Q): N 120.400 120.400 121.056 -0.656 RESID 63 (Q): C 176.070 176.070 174.947 1.123 RESID 63 (Q): CA 55.790 55.790 55.251 0.539 RESID 63 (Q): CB 28.700 28.700 27.852 0.848 RESID 63 (Q): H 7.824 7.824 8.211 -0.387 RESID 64 (N): N 119.180 119.180 123.157 -3.977 RESID 64 (N): HA 4.695 4.695 4.845 -0.150 RESID 64 (N): C 175.300 175.300 175.031 0.269 RESID 64 (N): CA 53.280 53.280 52.794 0.486 RESID 64 (N): CB 38.340 38.340 39.998 -1.658 RESID 64 (N): H 8.059 8.059 8.143 -0.084 RESID 65 (Q): N 120.740 120.740 122.106 -1.366 RESID 65 (Q): HA 4.320 4.320 4.646 -0.326 RESID 65 (Q): C 175.890 175.890 174.761 1.129 RESID 65 (Q): CA 55.700 55.700 55.340 0.360 RESID 65 (Q): CB 28.530 28.530 30.651 -2.121 RESID 65 (Q): H 8.144 8.144 8.535 -0.391 RESID 66 (Q): N 121.070 121.070 121.123 -0.053 RESID 66 (Q): HA 4.320 4.320 4.364 -0.044 RESID 66 (Q): C 175.840 175.840 175.172 0.668 RESID 66 (Q): CA 55.610 55.610 56.187 -0.577 RESID 66 (Q): CB 28.670 28.670 30.224 -1.554 RESID 66 (Q): H 8.199 8.199 8.694 -0.495 RESID 67 (E): N 122.320 122.320 121.462 0.858 RESID 67 (E): C 175.200 175.200 175.428 -0.228 RESID 67 (E): CA 55.650 55.650 56.489 -0.839 RESID 67 (E): CB 28.410 28.410 30.151 -1.741 RESID 67 (E): H 8.194 8.194 8.504 -0.310 N HA C CA CB H RESID 3 (I): -0.132 0.261 -0.615 -1.474 -0.701 -0.240 RESID 4 (V): 4.081 0.159 -0.691 -1.857 -0.806 -0.021 RESID 5 (Q): 1.433 0.400 -1.199 -2.526 0.102 -0.292 RESID 6 (Q): 1.363 0.453 -1.994 -2.874 -0.101 0.205 RESID 7 (Q): 1.630 0.187 -2.609 -1.911 -0.245 0.334 RESID 8 (N): 0.969 -0.136 -1.392 -0.594 -0.036 -0.327 RESID 9 (N): -0.545 ----- -0.357 -0.521 -0.695 -0.283 RESID 10 (L): 0.942 0.094 -0.113 -0.691 -1.246 -0.347 RESID 11 (L): 1.439 -0.076 0.124 0.848 -1.698 0.527 RESID 12 (R): -1.044 -0.090 0.330 -0.215 -1.231 0.369 RESID 13 (A): -1.056 0.117 0.899 -0.507 -0.829 -0.871 RESID 14 (I): -0.999 0.053 -0.485 -0.445 -0.827 0.323 RESID 15 (E): -1.070 -0.407 -1.235 -1.099 -2.186 0.050 RESID 16 (A): -1.608 0.067 1.723 -0.258 1.104 -0.523 RESID 17 (Q): 5.277 -0.004 -0.786 -0.949 -2.295 -0.525 RESID 18 (Q): -0.328 0.043 0.096 -1.209 -0.665 0.261 RESID 19 (H): -0.001 0.281 -0.871 -2.369 -1.907 0.088 RESID 20 (L): -0.635 -0.123 1.373 0.388 -0.954 0.061 RESID 21 (L): 2.824 0.064 -0.847 -0.267 -0.710 0.802 RESID 22 (Q): 0.453 -0.186 0.803 0.481 -1.113 0.515 RESID 23 (L): -0.355 0.151 -0.404 -0.259 -0.879 -0.193 RESID 24 (T): 0.896 ----- -0.392 ----- ----- -0.475 RESID 25 (V): 0.070 -0.349 -0.131 0.717 -0.735 0.603 RESID 26 (W): 0.031 -0.573 0.202 1.000 -1.271 -0.743 RESID 27 (G): -0.423 ----- -0.890 0.181 ----- 0.166 RESID 28 (I): 4.782 -0.333 0.767 0.832 -1.011 0.895 RESID 29 (K): -1.516 0.061 1.315 0.132 -1.251 0.540 RESID 30 (Q): 0.623 -0.215 0.206 -1.344 -1.530 -0.075 RESID 31 (L): 0.060 -0.280 0.365 -0.560 -1.168 0.454 RESID 32 (Q): -1.113 0.020 -0.426 -0.592 -0.554 0.114 RESID 33 (A): 2.115 0.005 1.412 0.420 -0.688 -0.101 RESID 34 (R): -1.332 0.159 -0.137 -0.946 -0.893 -0.290 RESID 35 (S): 0.663 -0.145 -0.212 0.927 -1.002 0.231 RESID 36 (G): 0.687 ----- 0.916 0.888 ----- -0.406 RESID 37 (G): 1.522 ----- -0.206 0.505 ----- 0.788 RESID 38 (R): -0.960 -0.273 1.232 0.036 -0.938 -0.418 RESID 39 (G): 0.454 ----- 0.794 0.340 ----- 0.172 RESID 40 (G): 1.145 ----- 0.606 0.331 ----- -0.446 RESID 41 (W): -5.969 -0.365 1.066 1.295 -2.131 -0.793 RESID 42 (M): -1.905 -0.057 -0.405 -1.212 -1.367 -0.171 RESID 43 (E): 0.722 0.265 -0.734 -2.544 -1.338 -0.928 RESID 44 (W): 3.540 0.119 -0.320 -0.119 -0.107 -0.658 RESID 45 (D): 0.487 -0.284 0.033 -0.116 -2.302 0.369 RESID 46 (R): -0.262 -0.267 0.394 0.223 -2.110 -0.422 RESID 47 (E): -2.490 0.120 -0.475 -1.339 -1.783 0.293 RESID 48 (I): 3.613 0.126 0.735 -0.026 -0.443 0.579 RESID 49 (N): 0.535 -0.109 -0.640 0.519 -0.128 0.033 RESID 50 (N): -2.292 0.077 0.141 -1.408 -0.852 -0.126 RESID 51 (Y): 0.508 0.034 1.293 0.517 -1.078 0.371 RESID 52 (T): -0.859 -0.328 0.913 0.802 -1.507 0.229 RESID 53 (S): -0.129 -0.138 1.148 0.373 -1.051 0.298 RESID 54 (L): 1.188 0.172 1.594 -0.120 -1.137 0.258 RESID 55 (I): 2.679 -0.156 0.756 2.434 -1.361 0.530 RESID 56 (H): -2.615 -0.200 -0.372 -0.041 -2.214 0.569 RESID 57 (S): 0.242 -0.045 0.014 0.334 -0.739 0.252 RESID 58 (L): -0.562 0.001 0.901 0.125 -0.929 0.389 RESID 59 (I): -0.908 0.150 0.871 -1.564 -0.797 0.488 RESID 60 (E): -0.189 0.366 -0.073 -1.978 -1.737 0.288 RESID 61 (E): 2.470 0.104 -0.685 -1.314 -1.983 0.429 RESID 62 (S): 1.060 -0.057 0.106 -0.778 -0.496 0.539 RESID 63 (Q): -0.656 ----- 1.123 0.539 0.848 -0.387 RESID 64 (N): -3.977 -0.150 0.269 0.486 -1.658 -0.084 RESID 65 (Q): -1.366 -0.326 1.129 0.360 -2.121 -0.391 RESID 66 (Q): -0.053 -0.044 0.668 -0.577 -1.554 -0.495 RESID 67 (E): 0.858 ----- -0.228 -0.839 -1.741 -0.310 DATA CS_STAT_INFO N RMS: 1.885 ppm Count: 66 Average Difference: -0.188 +/- 1.890 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 56 Average Difference: 0.029 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 66 Average Difference: -0.104 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 65 Average Difference: 0.318 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 59 Average Difference: 1.064 +/- 0.722 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 66 Average Difference: -0.034 +/- 0.439 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.528 -0.638 RESID 2 (G): C 174.890 174.890 174.565 0.325 RESID 2 (G): CA 45.550 45.550 45.017 0.532 RESID 2 (G): H 8.294 8.294 7.918 0.376 RESID 3 (I): N 120.800 120.800 120.911 -0.111 RESID 3 (I): HA 4.032 4.032 3.841 0.191 RESID 3 (I): C 176.740 176.740 177.544 -0.804 RESID 3 (I): CA 62.240 62.240 62.995 -0.755 RESID 3 (I): CB 37.460 37.460 38.475 -1.015 RESID 3 (I): H 7.861 7.861 8.163 -0.302 RESID 4 (V): N 121.090 121.090 119.709 1.381 RESID 4 (V): HA 3.883 3.883 3.811 0.072 RESID 4 (V): C 176.990 176.990 177.656 -0.666 RESID 4 (V): CA 63.620 63.620 65.671 -2.051 RESID 4 (V): CB 31.170 31.170 31.681 -0.511 RESID 4 (V): H 7.857 7.857 7.810 0.047 RESID 5 (Q): N 121.380 121.380 119.710 1.670 RESID 5 (Q): HA 4.235 4.235 3.902 0.333 RESID 5 (Q): C 176.960 176.960 178.073 -1.113 RESID 5 (Q): CA 56.750 56.750 59.582 -2.832 RESID 5 (Q): CB 28.250 28.250 28.134 0.116 RESID 5 (Q): H 8.051 8.051 8.641 -0.590 RESID 6 (Q): N 119.480 119.480 118.034 1.446 RESID 6 (Q): HA 4.368 4.368 3.939 0.429 RESID 6 (Q): C 176.720 176.720 178.643 -1.923 RESID 6 (Q): CA 56.120 56.120 58.954 -2.834 RESID 6 (Q): CB 28.220 28.220 28.373 -0.153 RESID 6 (Q): H 8.018 8.018 7.704 0.314 RESID 7 (Q): N 120.360 120.360 118.336 2.024 RESID 7 (Q): HA 4.189 4.189 4.035 0.154 RESID 7 (Q): C 176.180 176.180 178.730 -2.550 RESID 7 (Q): CA 56.850 56.850 58.674 -1.824 RESID 7 (Q): CB 28.080 28.080 28.374 -0.294 RESID 7 (Q): H 8.151 8.151 7.778 0.373 RESID 8 (N): N 119.230 119.230 118.569 0.661 RESID 8 (N): HA 4.452 4.452 4.622 -0.170 RESID 8 (N): C 176.300 176.300 177.554 -1.254 RESID 8 (N): CA 54.800 54.800 55.407 -0.607 RESID 8 (N): CB 38.200 38.200 38.323 -0.123 RESID 8 (N): H 8.256 8.256 8.553 -0.297 RESID 9 (N): N 119.840 119.840 120.317 -0.477 RESID 9 (N): C 177.150 177.150 177.406 -0.256 RESID 9 (N): CA 54.940 54.940 55.285 -0.345 RESID 9 (N): CB 37.680 37.680 38.464 -0.784 RESID 9 (N): H 8.319 8.319 8.620 -0.301 RESID 10 (L): N 122.900 122.900 122.058 0.842 RESID 10 (L): HA 4.134 4.134 4.037 0.097 RESID 10 (L): C 178.050 178.050 178.200 -0.150 RESID 10 (L): CA 57.690 57.690 58.346 -0.656 RESID 10 (L): CB 40.760 40.760 42.031 -1.271 RESID 10 (L): H 8.194 8.194 8.506 -0.312 RESID 11 (L): N 118.800 118.800 117.661 1.139 RESID 11 (L): HA 4.008 4.008 4.028 -0.020 RESID 11 (L): C 178.830 178.830 178.769 0.061 RESID 11 (L): CA 57.670 57.670 57.142 0.528 RESID 11 (L): CB 40.230 40.230 41.980 -1.750 RESID 11 (L): H 8.030 8.030 7.512 0.518 RESID 12 (R): N 117.710 117.710 118.553 -0.843 RESID 12 (R): HA 4.013 4.013 4.059 -0.046 RESID 12 (R): C 178.840 178.840 178.576 0.264 RESID 12 (R): CA 58.620 58.620 58.968 -0.348 RESID 12 (R): CB 29.050 29.050 30.202 -1.152 RESID 12 (R): H 7.845 7.845 7.426 0.419 RESID 13 (A): N 121.870 121.870 122.622 -0.752 RESID 13 (A): HA 4.194 4.194 4.105 0.089 RESID 13 (A): C 180.040 180.040 179.127 0.913 RESID 13 (A): CA 54.480 54.480 54.901 -0.421 RESID 13 (A): CB 17.500 17.500 18.240 -0.740 RESID 13 (A): H 7.681 7.681 8.572 -0.891 RESID 14 (I): N 118.010 118.010 117.887 0.123 RESID 14 (I): HA 3.733 3.733 3.717 0.016 RESID 14 (I): C 177.760 177.760 178.275 -0.515 RESID 14 (I): CA 64.340 64.340 64.968 -0.628 RESID 14 (I): CB 37.200 37.200 38.226 -1.026 RESID 14 (I): H 7.975 7.975 7.480 0.495 RESID 15 (E): N 117.430 117.430 118.097 -0.667 RESID 15 (E): HA 3.952 3.952 4.425 -0.473 RESID 15 (E): C 177.030 177.030 178.068 -1.038 RESID 15 (E): CA 57.920 57.920 58.840 -0.920 RESID 15 (E): CB 27.420 27.420 29.798 -2.378 RESID 15 (E): H 8.110 8.110 8.174 -0.064 RESID 16 (A): N 119.580 119.580 119.617 -0.037 RESID 16 (A): HA 4.343 4.343 4.313 0.030 RESID 16 (A): C 178.570 178.570 176.985 1.585 RESID 16 (A): CA 52.650 52.650 52.761 -0.111 RESID 16 (A): CB 18.080 18.080 17.196 0.884 RESID 16 (A): H 7.457 7.457 8.040 -0.583 RESID 17 (Q): N 118.840 118.840 113.945 4.895 RESID 17 (Q): HA 4.431 4.431 4.470 -0.039 RESID 17 (Q): C 176.160 176.160 176.345 -0.185 RESID 17 (Q): CA 54.630 54.630 55.564 -0.934 RESID 17 (Q): CB 26.380 26.380 29.363 -2.983 RESID 17 (Q): H 7.642 7.642 8.056 -0.414 RESID 18 (Q): N 120.730 120.730 120.974 -0.244 RESID 18 (Q): HA 4.017 4.017 3.955 0.062 RESID 18 (Q): C 177.480 177.480 177.501 -0.021 RESID 18 (Q): CA 58.290 58.290 59.464 -1.174 RESID 18 (Q): CB 28.120 28.120 28.721 -0.601 RESID 18 (Q): H 7.975 7.975 7.614 0.361 RESID 19 (H): N 117.470 117.470 118.705 -1.235 RESID 19 (H): HA 4.674 4.674 4.386 0.288 RESID 19 (H): C 176.330 176.330 177.511 -1.181 RESID 19 (H): CA 56.960 56.960 59.572 -2.612 RESID 19 (H): CB 27.420 27.420 29.511 -2.091 RESID 19 (H): H 8.697 8.697 8.454 0.243 RESID 20 (L): N 120.410 120.410 122.035 -1.625 RESID 20 (L): HA 4.050 4.050 4.154 -0.104 RESID 20 (L): C 179.680 179.680 178.340 1.340 RESID 20 (L): CA 57.740 57.740 57.574 0.166 RESID 20 (L): CB 40.830 40.830 41.211 -0.381 RESID 20 (L): H 8.026 8.026 8.383 -0.357 RESID 21 (L): N 121.930 121.930 119.203 2.727 RESID 21 (L): HA 4.059 4.059 3.968 0.091 RESID 21 (L): C 178.540 178.540 179.403 -0.863 RESID 21 (L): CA 58.130 58.130 58.542 -0.412 RESID 21 (L): CB 40.130 40.130 40.803 -0.673 RESID 21 (L): H 8.433 8.433 7.624 0.809 RESID 22 (Q): N 118.540 118.540 117.985 0.555 RESID 22 (Q): HA 4.013 4.013 4.195 -0.182 RESID 22 (Q): C 179.430 179.430 178.629 0.801 RESID 22 (Q): CA 58.900 58.900 58.570 0.330 RESID 22 (Q): CB 27.470 27.470 28.612 -1.142 RESID 22 (Q): H 8.087 8.087 7.556 0.531 RESID 23 (L): N 120.750 120.750 121.194 -0.444 RESID 23 (L): HA 4.231 4.231 4.016 0.215 RESID 23 (L): C 178.420 178.420 178.856 -0.436 RESID 23 (L): CA 57.630 57.630 58.137 -0.507 RESID 23 (L): CB 41.290 41.290 42.147 -0.857 RESID 23 (L): H 8.013 8.013 8.600 -0.587 RESID 24 (T): N 116.790 116.790 115.604 1.186 RESID 24 (T): C 176.180 176.180 176.676 -0.496 RESID 24 (T): H 8.024 8.024 8.482 -0.458 RESID 25 (V): N 121.130 121.130 121.225 -0.095 RESID 25 (V): HA 3.575 3.575 3.881 -0.306 RESID 25 (V): C 177.600 177.600 177.957 -0.357 RESID 25 (V): CA 66.820 66.820 66.338 0.481 RESID 25 (V): CB 30.830 30.830 31.581 -0.751 RESID 25 (V): H 8.068 8.068 7.455 0.613 RESID 26 (W): N 120.520 120.520 120.259 0.261 RESID 26 (W): HA 4.180 4.180 4.711 -0.531 RESID 26 (W): C 178.700 178.700 178.651 0.049 RESID 26 (W): CA 61.430 61.430 60.498 0.932 RESID 26 (W): CB 27.740 27.740 28.925 -1.185 RESID 26 (W): H 7.983 7.983 8.902 -0.919 RESID 27 (G): N 107.880 107.880 108.669 -0.789 RESID 27 (G): C 174.990 174.990 175.808 -0.818 RESID 27 (G): CA 47.240 47.240 47.065 0.175 RESID 27 (G): H 8.846 8.846 8.669 0.177 RESID 28 (I): N 122.330 122.330 117.676 4.654 RESID 28 (I): HA 3.612 3.612 3.923 -0.311 RESID 28 (I): C 178.030 178.030 177.267 0.763 RESID 28 (I): CA 64.860 64.860 64.056 0.804 RESID 28 (I): CB 36.510 36.510 37.498 -0.988 RESID 28 (I): H 8.427 8.427 7.752 0.675 RESID 29 (K): N 119.850 119.850 121.186 -1.336 RESID 29 (K): HA 4.022 4.022 3.969 0.053 RESID 29 (K): C 180.050 180.050 178.810 1.240 RESID 29 (K): CA 59.270 59.270 59.179 0.091 RESID 29 (K): CB 30.680 30.680 31.980 -1.300 RESID 29 (K): H 7.993 7.993 7.481 0.512 RESID 30 (Q): N 118.870 118.870 118.390 0.480 RESID 30 (Q): HA 3.840 3.840 4.080 -0.240 RESID 30 (Q): C 178.750 178.750 178.583 0.167 RESID 30 (Q): CA 57.160 57.160 58.333 -1.173 RESID 30 (Q): CB 26.860 26.860 28.471 -1.611 RESID 30 (Q): H 7.800 7.800 7.743 0.057 RESID 31 (L): N 120.220 120.220 120.799 -0.579 RESID 31 (L): HA 3.966 3.966 4.165 -0.199 RESID 31 (L): C 179.300 179.300 178.789 0.511 RESID 31 (L): CA 57.210 57.210 57.891 -0.681 RESID 31 (L): CB 40.660 40.660 41.741 -1.081 RESID 31 (L): H 7.873 7.873 7.554 0.319 RESID 32 (Q): N 118.830 118.830 119.737 -0.907 RESID 32 (Q): HA 3.943 3.943 3.847 0.096 RESID 32 (Q): C 177.910 177.910 177.979 -0.069 RESID 32 (Q): CA 58.220 58.220 58.957 -0.737 RESID 32 (Q): CB 28.020 28.020 28.618 -0.598 RESID 32 (Q): H 8.216 8.216 7.867 0.349 RESID 33 (A): N 121.340 121.340 118.346 2.994 RESID 33 (A): HA 4.185 4.185 4.125 0.060 RESID 33 (A): C 179.050 179.050 178.133 0.917 RESID 33 (A): CA 53.460 53.460 53.292 0.168 RESID 33 (A): CB 17.720 17.720 18.392 -0.672 RESID 33 (A): H 7.647 7.647 7.505 0.142 RESID 34 (R): N 117.580 117.580 118.053 -0.473 RESID 34 (R): HA 4.306 4.306 4.150 0.156 RESID 34 (R): C 176.800 176.800 176.551 0.249 RESID 34 (R): CA 56.230 56.230 57.121 -0.891 RESID 34 (R): CB 29.650 29.650 30.685 -1.035 RESID 34 (R): H 7.612 7.612 8.151 -0.539 RESID 35 (S): N 114.960 114.960 113.776 1.184 RESID 35 (S): HA 4.343 4.343 4.507 -0.164 RESID 35 (S): C 175.290 175.290 175.879 -0.589 RESID 35 (S): CA 58.930 58.930 58.042 0.888 RESID 35 (S): CB 63.370 63.370 64.629 -1.259 RESID 35 (S): H 7.827 7.827 7.589 0.238 RESID 36 (G): N 110.340 110.340 110.841 -0.501 RESID 36 (G): C 174.840 174.840 173.993 0.847 RESID 36 (G): CA 45.340 45.340 44.235 1.105 RESID 36 (G): H 8.132 8.132 8.687 -0.555 RESID 37 (G): N 108.880 108.880 106.900 1.980 RESID 37 (G): C 174.400 174.400 174.579 -0.179 RESID 37 (G): CA 44.970 44.970 44.439 0.531 RESID 37 (G): H 8.190 8.190 7.499 0.691 RESID 38 (R): N 120.630 120.630 121.869 -1.239 RESID 38 (R): HA 4.315 4.315 4.526 -0.211 RESID 38 (R): C 176.900 176.900 175.951 0.949 RESID 38 (R): CA 56.050 56.050 55.692 0.358 RESID 38 (R): CB 29.750 29.750 29.703 0.048 RESID 38 (R): H 8.118 8.118 8.446 -0.328 RESID 39 (G): N 109.360 109.360 108.594 0.766 RESID 39 (G): C 174.690 174.690 173.952 0.738 RESID 39 (G): CA 45.120 45.120 44.536 0.584 RESID 39 (G): H 8.374 8.374 8.125 0.249 RESID 40 (G): N 109.060 109.060 107.523 1.537 RESID 40 (G): C 174.680 174.680 174.031 0.649 RESID 40 (G): CA 45.080 45.080 44.843 0.237 RESID 40 (G): H 7.995 7.995 8.394 -0.399 RESID 41 (W): N 121.260 121.260 127.098 -5.838 RESID 41 (W): HA 4.399 4.399 4.785 -0.386 RESID 41 (W): C 177.300 177.300 175.826 1.474 RESID 41 (W): CA 58.580 58.580 56.994 1.586 RESID 41 (W): CB 28.690 28.690 30.627 -1.937 RESID 41 (W): H 8.176 8.176 8.942 -0.766 RESID 42 (M): N 118.570 118.570 120.007 -1.437 RESID 42 (M): HA 4.185 4.185 4.458 -0.273 RESID 42 (M): C 177.930 177.930 178.080 -0.150 RESID 42 (M): CA 57.460 57.460 58.399 -0.939 RESID 42 (M): CB 30.920 30.920 32.357 -1.437 RESID 42 (M): H 8.120 8.120 8.102 0.018 RESID 43 (E): N 119.600 119.600 119.141 0.459 RESID 43 (E): HA 4.199 4.199 3.952 0.247 RESID 43 (E): C 177.980 177.980 178.983 -1.003 RESID 43 (E): CA 57.520 57.520 60.265 -2.745 RESID 43 (E): CB 27.560 27.560 28.938 -1.378 RESID 43 (E): H 7.834 7.834 8.974 -1.140 RESID 44 (W): N 120.890 120.890 116.825 4.065 RESID 44 (W): HA 4.492 4.492 4.582 -0.090 RESID 44 (W): C 177.480 177.480 177.545 -0.065 RESID 44 (W): CA 58.960 58.960 57.377 1.583 RESID 44 (W): CB 28.420 28.420 28.379 0.041 RESID 44 (W): H 7.824 7.824 8.057 -0.233 RESID 45 (D): N 118.210 118.210 119.381 -1.171 RESID 45 (D): HA 4.352 4.352 4.675 -0.323 RESID 45 (D): C 177.070 177.070 176.973 0.097 RESID 45 (D): CA 55.950 55.950 56.474 -0.524 RESID 45 (D): CB 38.260 38.260 40.765 -2.505 RESID 45 (D): H 8.325 8.325 8.901 -0.576 RESID 46 (R): N 119.510 119.510 119.544 -0.034 RESID 46 (R): HA 4.101 4.101 4.363 -0.262 RESID 46 (R): C 178.410 178.410 177.925 0.485 RESID 46 (R): CA 58.440 58.440 58.218 0.222 RESID 46 (R): CB 29.190 29.190 31.250 -2.060 RESID 46 (R): H 7.860 7.860 7.552 0.308 RESID 47 (E): N 118.470 118.470 120.801 -2.331 RESID 47 (E): HA 4.287 4.287 4.174 0.113 RESID 47 (E): C 178.170 178.170 178.608 -0.438 RESID 47 (E): CA 57.810 57.810 59.087 -1.277 RESID 47 (E): CB 27.720 27.720 29.479 -1.759 RESID 47 (E): H 7.874 7.874 7.861 0.013 RESID 48 (I): N 118.800 118.800 115.159 3.641 RESID 48 (I): HA 3.929 3.929 3.809 0.120 RESID 48 (I): C 178.060 178.060 177.307 0.753 RESID 48 (I): CA 64.030 64.030 63.976 0.054 RESID 48 (I): CB 36.990 36.990 37.434 -0.444 RESID 48 (I): H 8.199 8.199 7.600 0.599 RESID 49 (N): N 119.580 119.580 118.965 0.615 RESID 49 (N): HA 4.599 4.599 4.680 -0.081 RESID 49 (N): C 177.110 177.110 177.068 0.042 RESID 49 (N): CA 55.700 55.700 55.530 0.170 RESID 49 (N): CB 38.080 38.080 38.184 -0.104 RESID 49 (N): H 8.085 8.085 8.002 0.083 RESID 50 (N): N 118.690 118.690 120.102 -1.412 RESID 50 (N): HA 4.534 4.534 4.427 0.107 RESID 50 (N): C 177.120 177.120 177.340 -0.220 RESID 50 (N): CA 55.060 55.060 56.486 -1.427 RESID 50 (N): CB 37.680 37.680 38.563 -0.883 RESID 50 (N): H 8.020 8.020 8.060 -0.040 RESID 51 (Y): N 118.430 118.430 117.972 0.458 RESID 51 (Y): HA 4.534 4.534 4.461 0.073 RESID 51 (Y): C 177.480 177.480 176.225 1.255 RESID 51 (Y): CA 60.430 60.430 60.084 0.346 RESID 51 (Y): CB 37.710 37.710 38.729 -1.019 RESID 51 (Y): H 8.106 8.106 7.737 0.369 RESID 52 (T): N 114.470 114.470 115.110 -0.640 RESID 52 (T): HA 3.943 3.943 4.284 -0.341 RESID 52 (T): C 176.970 176.970 176.066 0.904 RESID 52 (T): CA 66.220 66.220 65.402 0.818 RESID 52 (T): CB 67.580 67.580 69.106 -1.526 RESID 52 (T): H 8.247 8.247 7.969 0.278 RESID 53 (S): N 118.260 118.260 118.511 -0.251 RESID 53 (S): HA 4.338 4.338 4.470 -0.132 RESID 53 (S): C 176.990 176.990 175.882 1.108 RESID 53 (S): CA 61.300 61.300 61.036 0.264 RESID 53 (S): CB 62.020 62.020 63.062 -1.042 RESID 53 (S): H 8.064 8.064 7.760 0.304 RESID 54 (L): N 123.950 123.950 123.083 0.867 RESID 54 (L): HA 4.250 4.250 4.078 0.172 RESID 54 (L): C 179.060 179.060 177.785 1.275 RESID 54 (L): CA 57.690 57.690 57.745 -0.055 RESID 54 (L): CB 40.990 40.990 42.153 -1.163 RESID 54 (L): H 7.631 7.631 7.373 0.258 RESID 55 (I): N 118.770 118.770 116.237 2.533 RESID 55 (I): HA 3.719 3.719 3.852 -0.133 RESID 55 (I): C 177.570 177.570 176.761 0.809 RESID 55 (I): CA 64.520 64.520 62.122 2.398 RESID 55 (I): CB 36.460 36.460 37.775 -1.315 RESID 55 (I): H 8.051 8.051 7.527 0.524 RESID 56 (H): N 117.770 117.770 120.310 -2.540 RESID 56 (H): HA 4.255 4.255 4.442 -0.187 RESID 56 (H): C 176.790 176.790 177.157 -0.367 RESID 56 (H): CA 59.090 59.090 59.118 -0.028 RESID 56 (H): CB 27.600 27.600 29.857 -2.257 RESID 56 (H): H 8.339 8.339 7.745 0.594 RESID 57 (S): N 115.350 115.350 115.299 0.051 RESID 57 (S): HA 4.245 4.245 4.244 0.001 RESID 57 (S): C 175.990 175.990 176.037 -0.047 RESID 57 (S): CA 61.580 61.580 61.737 -0.157 RESID 57 (S): CB 62.280 62.280 63.031 -0.751 RESID 57 (S): H 8.137 8.137 7.928 0.209 RESID 58 (L): N 122.540 122.540 123.179 -0.639 RESID 58 (L): HA 4.162 4.162 4.144 0.018 RESID 58 (L): C 178.930 178.930 178.368 0.562 RESID 58 (L): CA 57.290 57.290 57.336 -0.046 RESID 58 (L): CB 41.190 41.190 42.075 -0.885 RESID 58 (L): H 7.914 7.914 7.519 0.395 RESID 59 (I): N 118.010 118.010 119.150 -1.140 RESID 59 (I): HA 3.789 3.789 3.691 0.098 RESID 59 (I): C 178.120 178.120 177.323 0.797 RESID 59 (I): CA 63.830 63.830 65.183 -1.353 RESID 59 (I): CB 37.150 37.150 38.013 -0.862 RESID 59 (I): H 7.921 7.921 7.334 0.587 RESID 60 (E): N 119.640 119.640 119.600 0.040 RESID 60 (E): HA 4.134 4.134 3.789 0.345 RESID 60 (E): C 177.950 177.950 178.018 -0.068 RESID 60 (E): CA 57.560 57.560 59.402 -1.842 RESID 60 (E): CB 27.710 27.710 29.466 -1.756 RESID 60 (E): H 7.925 7.925 7.821 0.104 RESID 61 (E): N 118.990 118.990 117.249 1.741 RESID 61 (E): HA 4.245 4.245 4.171 0.074 RESID 61 (E): C 177.450 177.450 178.366 -0.916 RESID 61 (E): CA 57.100 57.100 58.472 -1.372 RESID 61 (E): CB 27.620 27.620 29.762 -2.142 RESID 61 (E): H 8.048 8.048 7.579 0.469 RESID 62 (S): N 115.260 115.260 114.995 0.265 RESID 62 (S): HA 4.324 4.324 4.283 0.041 RESID 62 (S): C 174.940 174.940 175.045 -0.105 RESID 62 (S): CA 59.620 59.620 60.742 -1.122 RESID 62 (S): CB 63.130 63.130 63.539 -0.409 RESID 62 (S): H 7.893 7.893 7.723 0.170 RESID 63 (Q): N 120.400 120.400 120.448 -0.048 RESID 63 (Q): C 176.070 176.070 175.043 1.027 RESID 63 (Q): CA 55.790 55.790 55.254 0.536 RESID 63 (Q): CB 28.700 28.700 27.699 1.001 RESID 63 (Q): H 7.824 7.824 7.902 -0.078 RESID 64 (N): N 119.180 119.180 123.063 -3.883 RESID 64 (N): HA 4.695 4.695 4.803 -0.108 RESID 64 (N): C 175.300 175.300 174.959 0.341 RESID 64 (N): CA 53.280 53.280 52.810 0.469 RESID 64 (N): CB 38.340 38.340 39.964 -1.624 RESID 64 (N): H 8.059 8.059 8.103 -0.044 RESID 65 (Q): N 120.740 120.740 122.185 -1.445 RESID 65 (Q): HA 4.320 4.320 4.643 -0.323 RESID 65 (Q): C 175.890 175.890 174.754 1.136 RESID 65 (Q): CA 55.700 55.700 55.351 0.349 RESID 65 (Q): CB 28.530 28.530 30.629 -2.099 RESID 65 (Q): H 8.144 8.144 8.536 -0.392 RESID 66 (Q): N 121.070 121.070 121.526 -0.456 RESID 66 (Q): HA 4.320 4.320 4.373 -0.053 RESID 66 (Q): C 175.840 175.840 175.181 0.659 RESID 66 (Q): CA 55.610 55.610 56.196 -0.586 RESID 66 (Q): CB 28.670 28.670 30.250 -1.580 RESID 66 (Q): H 8.199 8.199 8.706 -0.506 RESID 67 (E): N 122.320 122.320 121.432 0.888 RESID 67 (E): C 175.200 175.200 175.400 -0.200 RESID 67 (E): CA 55.650 55.650 56.471 -0.820 RESID 67 (E): CB 28.410 28.410 30.173 -1.763 RESID 67 (E): H 8.194 8.194 8.502 -0.308 N HA C CA CB H RESID 3 (I): -0.111 0.191 -0.804 -0.755 -1.015 -0.302 RESID 4 (V): 1.381 0.072 -0.666 -2.051 -0.511 0.047 RESID 5 (Q): 1.670 0.333 -1.113 -2.832 0.116 -0.590 RESID 6 (Q): 1.446 0.429 -1.923 -2.834 -0.153 0.314 RESID 7 (Q): 2.024 0.154 -2.550 -1.824 -0.294 0.373 RESID 8 (N): 0.661 -0.170 -1.254 -0.607 -0.123 -0.297 RESID 9 (N): -0.477 ----- -0.256 -0.345 -0.784 -0.301 RESID 10 (L): 0.842 0.097 -0.150 -0.656 -1.271 -0.312 RESID 11 (L): 1.139 -0.020 0.061 0.528 -1.750 0.518 RESID 12 (R): -0.843 -0.046 0.264 -0.348 -1.152 0.419 RESID 13 (A): -0.752 0.089 0.913 -0.421 -0.740 -0.891 RESID 14 (I): 0.123 0.016 -0.515 -0.628 -1.026 0.495 RESID 15 (E): -0.667 -0.473 -1.038 -0.920 -2.378 -0.064 RESID 16 (A): -0.037 0.030 1.585 -0.111 0.884 -0.583 RESID 17 (Q): 4.895 -0.039 -0.185 -0.934 -2.983 -0.414 RESID 18 (Q): -0.244 0.062 -0.021 -1.174 -0.601 0.361 RESID 19 (H): -1.235 0.288 -1.181 -2.612 -2.091 0.243 RESID 20 (L): -1.625 -0.104 1.340 0.166 -0.381 -0.357 RESID 21 (L): 2.727 0.091 -0.863 -0.412 -0.673 0.809 RESID 22 (Q): 0.555 -0.182 0.801 0.330 -1.142 0.531 RESID 23 (L): -0.444 0.215 -0.436 -0.507 -0.857 -0.587 RESID 24 (T): 1.186 ----- -0.496 ----- ----- -0.458 RESID 25 (V): -0.095 -0.306 -0.357 0.481 -0.751 0.613 RESID 26 (W): 0.261 -0.531 0.049 0.932 -1.185 -0.919 RESID 27 (G): -0.789 ----- -0.818 0.175 ----- 0.177 RESID 28 (I): 4.654 -0.311 0.763 0.804 -0.988 0.675 RESID 29 (K): -1.336 0.053 1.240 0.091 -1.300 0.512 RESID 30 (Q): 0.480 -0.240 0.167 -1.173 -1.611 0.057 RESID 31 (L): -0.579 -0.199 0.511 -0.681 -1.081 0.319 RESID 32 (Q): -0.907 0.096 -0.069 -0.737 -0.598 0.349 RESID 33 (A): 2.994 0.060 0.917 0.168 -0.672 0.142 RESID 34 (R): -0.473 0.156 0.249 -0.891 -1.035 -0.539 RESID 35 (S): 1.184 -0.164 -0.589 0.888 -1.259 0.238 RESID 36 (G): -0.501 ----- 0.847 1.105 ----- -0.555 RESID 37 (G): 1.980 ----- -0.179 0.531 ----- 0.691 RESID 38 (R): -1.239 -0.211 0.949 0.358 0.048 -0.328 RESID 39 (G): 0.766 ----- 0.738 0.584 ----- 0.249 RESID 40 (G): 1.537 ----- 0.649 0.237 ----- -0.399 RESID 41 (W): -5.838 -0.386 1.474 1.586 -1.937 -0.766 RESID 42 (M): -1.437 -0.273 -0.150 -0.939 -1.437 0.018 RESID 43 (E): 0.459 0.247 -1.003 -2.745 -1.378 -1.140 RESID 44 (W): 4.065 -0.090 -0.065 1.583 0.041 -0.233 RESID 45 (D): -1.171 -0.323 0.097 -0.524 -2.505 -0.576 RESID 46 (R): -0.034 -0.262 0.485 0.222 -2.060 0.308 RESID 47 (E): -2.331 0.113 -0.438 -1.277 -1.759 0.013 RESID 48 (I): 3.641 0.120 0.753 0.054 -0.444 0.599 RESID 49 (N): 0.615 -0.081 0.042 0.170 -0.104 0.083 RESID 50 (N): -1.412 0.107 -0.220 -1.427 -0.883 -0.040 RESID 51 (Y): 0.458 0.073 1.255 0.346 -1.019 0.369 RESID 52 (T): -0.640 -0.341 0.904 0.818 -1.526 0.278 RESID 53 (S): -0.251 -0.132 1.108 0.264 -1.042 0.304 RESID 54 (L): 0.867 0.172 1.275 -0.055 -1.163 0.258 RESID 55 (I): 2.533 -0.133 0.809 2.398 -1.315 0.524 RESID 56 (H): -2.540 -0.187 -0.367 -0.028 -2.257 0.594 RESID 57 (S): 0.051 0.001 -0.047 -0.157 -0.751 0.209 RESID 58 (L): -0.639 0.018 0.562 -0.046 -0.885 0.395 RESID 59 (I): -1.140 0.098 0.797 -1.353 -0.862 0.587 RESID 60 (E): 0.040 0.345 -0.068 -1.842 -1.756 0.104 RESID 61 (E): 1.741 0.074 -0.916 -1.372 -2.142 0.469 RESID 62 (S): 0.265 0.041 -0.105 -1.122 -0.409 0.170 RESID 63 (Q): -0.048 ----- 1.027 0.536 1.001 -0.078 RESID 64 (N): -3.883 -0.108 0.341 0.469 -1.624 -0.044 RESID 65 (Q): -1.445 -0.323 1.136 0.349 -2.099 -0.392 RESID 66 (Q): -0.456 -0.053 0.659 -0.586 -1.580 -0.506 RESID 67 (E): 0.888 ----- -0.200 -0.820 -1.763 -0.308 DATA CS_STAT_INFO N RMS: 1.786 ppm Count: 66 Average Difference: -0.180 +/- 1.791 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 56 Average Difference: 0.033 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 66 Average Difference: -0.092 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 65 Average Difference: 0.324 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 59 Average Difference: 1.068 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 66 Average Difference: -0.027 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.574 -0.684 RESID 2 (G): C 174.890 174.890 174.533 0.357 RESID 2 (G): CA 45.550 45.550 45.011 0.539 RESID 2 (G): H 8.294 8.294 7.916 0.378 RESID 3 (I): N 120.800 120.800 121.000 -0.200 RESID 3 (I): HA 4.032 4.032 3.839 0.193 RESID 3 (I): C 176.740 176.740 177.546 -0.806 RESID 3 (I): CA 62.240 62.240 63.011 -0.771 RESID 3 (I): CB 37.460 37.460 38.484 -1.024 RESID 3 (I): H 7.861 7.861 8.162 -0.301 RESID 4 (V): N 121.090 121.090 119.576 1.514 RESID 4 (V): HA 3.883 3.883 3.819 0.064 RESID 4 (V): C 176.990 176.990 177.643 -0.653 RESID 4 (V): CA 63.620 63.620 65.556 -1.936 RESID 4 (V): CB 31.170 31.170 31.703 -0.533 RESID 4 (V): H 7.857 7.857 7.830 0.027 RESID 5 (Q): N 121.380 121.380 119.889 1.491 RESID 5 (Q): HA 4.235 4.235 3.906 0.329 RESID 5 (Q): C 176.960 176.960 178.042 -1.082 RESID 5 (Q): CA 56.750 56.750 59.520 -2.769 RESID 5 (Q): CB 28.250 28.250 28.136 0.114 RESID 5 (Q): H 8.051 8.051 8.661 -0.610 RESID 6 (Q): N 119.480 119.480 118.023 1.457 RESID 6 (Q): HA 4.368 4.368 3.943 0.425 RESID 6 (Q): C 176.720 176.720 178.628 -1.908 RESID 6 (Q): CA 56.120 56.120 58.935 -2.815 RESID 6 (Q): CB 28.220 28.220 28.395 -0.175 RESID 6 (Q): H 8.018 8.018 7.688 0.330 RESID 7 (Q): N 120.360 120.360 118.606 1.754 RESID 7 (Q): HA 4.189 4.189 4.015 0.174 RESID 7 (Q): C 176.180 176.180 178.742 -2.562 RESID 7 (Q): CA 56.850 56.850 58.760 -1.910 RESID 7 (Q): CB 28.080 28.080 28.369 -0.289 RESID 7 (Q): H 8.151 8.151 7.781 0.370 RESID 8 (N): N 119.230 119.230 118.342 0.888 RESID 8 (N): HA 4.452 4.452 4.578 -0.126 RESID 8 (N): C 176.300 176.300 177.647 -1.347 RESID 8 (N): CA 54.800 54.800 55.522 -0.722 RESID 8 (N): CB 38.200 38.200 38.198 0.002 RESID 8 (N): H 8.256 8.256 8.637 -0.381 RESID 9 (N): N 119.840 119.840 120.016 -0.176 RESID 9 (N): C 177.150 177.150 177.328 -0.178 RESID 9 (N): CA 54.940 54.940 55.207 -0.267 RESID 9 (N): CB 37.680 37.680 38.541 -0.861 RESID 9 (N): H 8.319 8.319 8.485 -0.166 RESID 10 (L): N 122.900 122.900 122.369 0.531 RESID 10 (L): HA 4.134 4.134 4.046 0.088 RESID 10 (L): C 178.050 178.050 178.154 -0.104 RESID 10 (L): CA 57.690 57.690 58.369 -0.679 RESID 10 (L): CB 40.760 40.760 42.032 -1.272 RESID 10 (L): H 8.194 8.194 8.564 -0.370 RESID 11 (L): N 118.800 118.800 117.474 1.326 RESID 11 (L): HA 4.008 4.008 4.038 -0.030 RESID 11 (L): C 178.830 178.830 178.740 0.090 RESID 11 (L): CA 57.670 57.670 57.113 0.557 RESID 11 (L): CB 40.230 40.230 41.969 -1.739 RESID 11 (L): H 8.030 8.030 7.410 0.620 RESID 12 (R): N 117.710 117.710 118.261 -0.551 RESID 12 (R): HA 4.013 4.013 4.116 -0.103 RESID 12 (R): C 178.840 178.840 178.482 0.358 RESID 12 (R): CA 58.620 58.620 58.734 -0.115 RESID 12 (R): CB 29.050 29.050 30.236 -1.186 RESID 12 (R): H 7.845 7.845 7.428 0.417 RESID 13 (A): N 121.870 121.870 122.617 -0.747 RESID 13 (A): HA 4.194 4.194 4.107 0.087 RESID 13 (A): C 180.040 180.040 179.045 0.995 RESID 13 (A): CA 54.480 54.480 54.769 -0.289 RESID 13 (A): CB 17.500 17.500 18.291 -0.791 RESID 13 (A): H 7.681 7.681 8.519 -0.838 RESID 14 (I): N 118.010 118.010 118.199 -0.189 RESID 14 (I): HA 3.733 3.733 3.695 0.038 RESID 14 (I): C 177.760 177.760 178.263 -0.503 RESID 14 (I): CA 64.340 64.340 65.128 -0.788 RESID 14 (I): CB 37.200 37.200 38.294 -1.094 RESID 14 (I): H 7.975 7.975 7.575 0.400 RESID 15 (E): N 117.430 117.430 117.968 -0.538 RESID 15 (E): HA 3.952 3.952 4.403 -0.451 RESID 15 (E): C 177.030 177.030 177.986 -0.956 RESID 15 (E): CA 57.920 57.920 58.859 -0.939 RESID 15 (E): CB 27.420 27.420 29.768 -2.348 RESID 15 (E): H 8.110 8.110 8.245 -0.135 RESID 16 (A): N 119.580 119.580 119.597 -0.017 RESID 16 (A): HA 4.343 4.343 4.312 0.031 RESID 16 (A): C 178.570 178.570 177.029 1.541 RESID 16 (A): CA 52.650 52.650 52.760 -0.109 RESID 16 (A): CB 18.080 18.080 17.169 0.911 RESID 16 (A): H 7.457 7.457 7.804 -0.347 RESID 17 (Q): N 118.840 118.840 113.969 4.871 RESID 17 (Q): HA 4.431 4.431 4.470 -0.039 RESID 17 (Q): C 176.160 176.160 176.367 -0.207 RESID 17 (Q): CA 54.630 54.630 55.560 -0.930 RESID 17 (Q): CB 26.380 26.380 29.370 -2.990 RESID 17 (Q): H 7.642 7.642 8.072 -0.430 RESID 18 (Q): N 120.730 120.730 120.944 -0.214 RESID 18 (Q): HA 4.017 4.017 3.956 0.061 RESID 18 (Q): C 177.480 177.480 177.501 -0.021 RESID 18 (Q): CA 58.290 58.290 59.426 -1.137 RESID 18 (Q): CB 28.120 28.120 28.730 -0.610 RESID 18 (Q): H 7.975 7.975 7.610 0.365 RESID 19 (H): N 117.470 117.470 118.711 -1.241 RESID 19 (H): HA 4.674 4.674 4.389 0.285 RESID 19 (H): C 176.330 176.330 177.501 -1.171 RESID 19 (H): CA 56.960 56.960 59.550 -2.590 RESID 19 (H): CB 27.420 27.420 29.507 -2.087 RESID 19 (H): H 8.697 8.697 8.454 0.243 RESID 20 (L): N 120.410 120.410 122.010 -1.600 RESID 20 (L): HA 4.050 4.050 4.143 -0.093 RESID 20 (L): C 179.680 179.680 178.352 1.328 RESID 20 (L): CA 57.740 57.740 57.585 0.155 RESID 20 (L): CB 40.830 40.830 41.189 -0.359 RESID 20 (L): H 8.026 8.026 8.396 -0.370 RESID 21 (L): N 121.930 121.930 119.293 2.637 RESID 21 (L): HA 4.059 4.059 3.963 0.096 RESID 21 (L): C 178.540 178.540 179.403 -0.863 RESID 21 (L): CA 58.130 58.130 58.591 -0.461 RESID 21 (L): CB 40.130 40.130 40.752 -0.622 RESID 21 (L): H 8.433 8.433 7.628 0.805 RESID 22 (Q): N 118.540 118.540 118.004 0.536 RESID 22 (Q): HA 4.013 4.013 4.184 -0.171 RESID 22 (Q): C 179.430 179.430 178.670 0.760 RESID 22 (Q): CA 58.900 58.900 58.636 0.264 RESID 22 (Q): CB 27.470 27.470 28.532 -1.062 RESID 22 (Q): H 8.087 8.087 7.579 0.508 RESID 23 (L): N 120.750 120.750 121.044 -0.294 RESID 23 (L): HA 4.231 4.231 4.018 0.213 RESID 23 (L): C 178.420 178.420 178.874 -0.454 RESID 23 (L): CA 57.630 57.630 58.150 -0.520 RESID 23 (L): CB 41.290 41.290 42.143 -0.853 RESID 23 (L): H 8.013 8.013 8.612 -0.599 RESID 24 (T): N 116.790 116.790 115.623 1.167 RESID 24 (T): C 176.180 176.180 176.701 -0.521 RESID 24 (T): H 8.024 8.024 8.461 -0.437 RESID 25 (V): N 121.130 121.130 121.227 -0.097 RESID 25 (V): HA 3.575 3.575 3.888 -0.313 RESID 25 (V): C 177.600 177.600 177.939 -0.339 RESID 25 (V): CA 66.820 66.820 66.234 0.586 RESID 25 (V): CB 30.830 30.830 31.570 -0.740 RESID 25 (V): H 8.068 8.068 7.472 0.596 RESID 26 (W): N 120.520 120.520 120.259 0.261 RESID 26 (W): HA 4.180 4.180 4.712 -0.532 RESID 26 (W): C 178.700 178.700 178.618 0.082 RESID 26 (W): CA 61.430 61.430 60.547 0.883 RESID 26 (W): CB 27.740 27.740 28.959 -1.218 RESID 26 (W): H 7.983 7.983 8.868 -0.885 RESID 27 (G): N 107.880 107.880 108.617 -0.737 RESID 27 (G): C 174.990 174.990 175.799 -0.809 RESID 27 (G): CA 47.240 47.240 47.071 0.169 RESID 27 (G): H 8.846 8.846 8.662 0.184 RESID 28 (I): N 122.330 122.330 117.542 4.788 RESID 28 (I): HA 3.612 3.612 3.939 -0.327 RESID 28 (I): C 178.030 178.030 177.279 0.751 RESID 28 (I): CA 64.860 64.860 64.000 0.860 RESID 28 (I): CB 36.510 36.510 37.522 -1.012 RESID 28 (I): H 8.427 8.427 7.683 0.744 RESID 29 (K): N 119.850 119.850 121.289 -1.439 RESID 29 (K): HA 4.022 4.022 3.996 0.026 RESID 29 (K): C 180.050 180.050 178.774 1.276 RESID 29 (K): CA 59.270 59.270 59.058 0.212 RESID 29 (K): CB 30.680 30.680 31.992 -1.312 RESID 29 (K): H 7.993 7.993 7.508 0.485 RESID 30 (Q): N 118.870 118.870 118.521 0.349 RESID 30 (Q): HA 3.840 3.840 4.070 -0.230 RESID 30 (Q): C 178.750 178.750 178.546 0.204 RESID 30 (Q): CA 57.160 57.160 58.410 -1.250 RESID 30 (Q): CB 26.860 26.860 28.462 -1.603 RESID 30 (Q): H 7.800 7.800 7.786 0.014 RESID 31 (L): N 120.220 120.220 120.461 -0.241 RESID 31 (L): HA 3.966 3.966 4.217 -0.251 RESID 31 (L): C 179.300 179.300 178.811 0.489 RESID 31 (L): CA 57.210 57.210 57.874 -0.664 RESID 31 (L): CB 40.660 40.660 41.824 -1.164 RESID 31 (L): H 7.873 7.873 7.625 0.248 RESID 32 (Q): N 118.830 118.830 119.865 -1.035 RESID 32 (Q): HA 3.943 3.943 3.873 0.070 RESID 32 (Q): C 177.910 177.910 177.914 -0.004 RESID 32 (Q): CA 58.220 58.220 58.835 -0.615 RESID 32 (Q): CB 28.020 28.020 28.623 -0.603 RESID 32 (Q): H 8.216 8.216 7.927 0.289 RESID 33 (A): N 121.340 121.340 118.167 3.173 RESID 33 (A): HA 4.185 4.185 4.165 0.020 RESID 33 (A): C 179.050 179.050 178.058 0.992 RESID 33 (A): CA 53.460 53.460 52.950 0.510 RESID 33 (A): CB 17.720 17.720 18.432 -0.712 RESID 33 (A): H 7.647 7.647 7.560 0.087 RESID 34 (R): N 117.580 117.580 118.322 -0.742 RESID 34 (R): HA 4.306 4.306 4.138 0.168 RESID 34 (R): C 176.800 176.800 176.757 0.043 RESID 34 (R): CA 56.230 56.230 57.176 -0.946 RESID 34 (R): CB 29.650 29.650 30.539 -0.889 RESID 34 (R): H 7.612 7.612 8.039 -0.427 RESID 35 (S): N 114.960 114.960 113.515 1.445 RESID 35 (S): HA 4.343 4.343 4.475 -0.132 RESID 35 (S): C 175.290 175.290 175.829 -0.539 RESID 35 (S): CA 58.930 58.930 58.036 0.894 RESID 35 (S): CB 63.370 63.370 64.537 -1.167 RESID 35 (S): H 7.827 7.827 7.497 0.330 RESID 36 (G): N 110.340 110.340 109.968 0.372 RESID 36 (G): C 174.840 174.840 174.113 0.727 RESID 36 (G): CA 45.340 45.340 44.162 1.178 RESID 36 (G): H 8.132 8.132 8.625 -0.493 RESID 37 (G): N 108.880 108.880 106.973 1.907 RESID 37 (G): C 174.400 174.400 174.639 -0.239 RESID 37 (G): CA 44.970 44.970 44.527 0.443 RESID 37 (G): H 8.190 8.190 7.369 0.821 RESID 38 (R): N 120.630 120.630 121.630 -1.000 RESID 38 (R): HA 4.315 4.315 4.506 -0.191 RESID 38 (R): C 176.900 176.900 175.895 1.005 RESID 38 (R): CA 56.050 56.050 55.720 0.330 RESID 38 (R): CB 29.750 29.750 29.668 0.082 RESID 38 (R): H 8.118 8.118 8.415 -0.297 RESID 39 (G): N 109.360 109.360 108.729 0.631 RESID 39 (G): C 174.690 174.690 173.936 0.754 RESID 39 (G): CA 45.120 45.120 44.626 0.494 RESID 39 (G): H 8.374 8.374 8.170 0.204 RESID 40 (G): N 109.060 109.060 107.814 1.246 RESID 40 (G): C 174.680 174.680 174.063 0.617 RESID 40 (G): CA 45.080 45.080 44.787 0.293 RESID 40 (G): H 7.995 7.995 8.434 -0.439 RESID 41 (W): N 121.260 121.260 127.386 -6.126 RESID 41 (W): HA 4.399 4.399 4.751 -0.352 RESID 41 (W): C 177.300 177.300 176.237 1.063 RESID 41 (W): CA 58.580 58.580 57.221 1.359 RESID 41 (W): CB 28.690 28.690 30.843 -2.153 RESID 41 (W): H 8.176 8.176 8.947 -0.771 RESID 42 (M): N 118.570 118.570 119.803 -1.233 RESID 42 (M): HA 4.185 4.185 4.138 0.047 RESID 42 (M): C 177.930 177.930 178.221 -0.291 RESID 42 (M): CA 57.460 57.460 58.898 -1.438 RESID 42 (M): CB 30.920 30.920 32.311 -1.391 RESID 42 (M): H 8.120 8.120 8.211 -0.091 RESID 43 (E): N 119.600 119.600 119.067 0.533 RESID 43 (E): HA 4.199 4.199 3.975 0.224 RESID 43 (E): C 177.980 177.980 178.792 -0.812 RESID 43 (E): CA 57.520 57.520 60.014 -2.494 RESID 43 (E): CB 27.560 27.560 28.993 -1.433 RESID 43 (E): H 7.834 7.834 8.761 -0.927 RESID 44 (W): N 120.890 120.890 117.292 3.598 RESID 44 (W): HA 4.492 4.492 4.430 0.062 RESID 44 (W): C 177.480 177.480 177.749 -0.269 RESID 44 (W): CA 58.960 58.960 58.958 0.002 RESID 44 (W): CB 28.420 28.420 28.604 -0.184 RESID 44 (W): H 7.824 7.824 8.587 -0.763 RESID 45 (D): N 118.210 118.210 117.945 0.265 RESID 45 (D): HA 4.352 4.352 4.614 -0.262 RESID 45 (D): C 177.070 177.070 176.963 0.107 RESID 45 (D): CA 55.950 55.950 56.179 -0.229 RESID 45 (D): CB 38.260 38.260 40.778 -2.518 RESID 45 (D): H 8.325 8.325 7.808 0.517 RESID 46 (R): N 119.510 119.510 119.659 -0.149 RESID 46 (R): HA 4.101 4.101 4.358 -0.257 RESID 46 (R): C 178.410 178.410 177.986 0.424 RESID 46 (R): CA 58.440 58.440 58.320 0.120 RESID 46 (R): CB 29.190 29.190 31.222 -2.032 RESID 46 (R): H 7.860 7.860 8.118 -0.258 RESID 47 (E): N 118.470 118.470 120.893 -2.423 RESID 47 (E): HA 4.287 4.287 4.162 0.125 RESID 47 (E): C 178.170 178.170 178.618 -0.448 RESID 47 (E): CA 57.810 57.810 59.117 -1.307 RESID 47 (E): CB 27.720 27.720 29.468 -1.748 RESID 47 (E): H 7.874 7.874 7.619 0.255 RESID 48 (I): N 118.800 118.800 115.121 3.679 RESID 48 (I): HA 3.929 3.929 3.789 0.140 RESID 48 (I): C 178.060 178.060 177.301 0.759 RESID 48 (I): CA 64.030 64.030 63.986 0.044 RESID 48 (I): CB 36.990 36.990 37.422 -0.431 RESID 48 (I): H 8.199 8.199 7.576 0.623 RESID 49 (N): N 119.580 119.580 118.956 0.624 RESID 49 (N): HA 4.599 4.599 4.675 -0.076 RESID 49 (N): C 177.110 177.110 177.061 0.049 RESID 49 (N): CA 55.700 55.700 55.522 0.178 RESID 49 (N): CB 38.080 38.080 38.180 -0.100 RESID 49 (N): H 8.085 8.085 7.991 0.094 RESID 50 (N): N 118.690 118.690 120.096 -1.406 RESID 50 (N): HA 4.534 4.534 4.420 0.114 RESID 50 (N): C 177.120 177.120 177.332 -0.212 RESID 50 (N): CA 55.060 55.060 56.480 -1.420 RESID 50 (N): CB 37.680 37.680 38.555 -0.875 RESID 50 (N): H 8.020 8.020 8.053 -0.033 RESID 51 (Y): N 118.430 118.430 117.958 0.472 RESID 51 (Y): HA 4.534 4.534 4.455 0.079 RESID 51 (Y): C 177.480 177.480 176.214 1.266 RESID 51 (Y): CA 60.430 60.430 60.072 0.358 RESID 51 (Y): CB 37.710 37.710 38.720 -1.010 RESID 51 (Y): H 8.106 8.106 7.726 0.380 RESID 52 (T): N 114.470 114.470 115.104 -0.634 RESID 52 (T): HA 3.943 3.943 4.283 -0.340 RESID 52 (T): C 176.970 176.970 176.067 0.903 RESID 52 (T): CA 66.220 66.220 65.396 0.824 RESID 52 (T): CB 67.580 67.580 69.104 -1.524 RESID 52 (T): H 8.247 8.247 7.963 0.284 RESID 53 (S): N 118.260 118.260 118.496 -0.236 RESID 53 (S): HA 4.338 4.338 4.461 -0.123 RESID 53 (S): C 176.990 176.990 175.874 1.116 RESID 53 (S): CA 61.300 61.300 60.999 0.301 RESID 53 (S): CB 62.020 62.020 63.072 -1.052 RESID 53 (S): H 8.064 8.064 7.753 0.311 RESID 54 (L): N 123.950 123.950 122.701 1.249 RESID 54 (L): HA 4.250 4.250 4.089 0.161 RESID 54 (L): C 179.060 179.060 177.607 1.453 RESID 54 (L): CA 57.690 57.690 57.596 0.094 RESID 54 (L): CB 40.990 40.990 42.166 -1.175 RESID 54 (L): H 7.631 7.631 7.329 0.302 RESID 55 (I): N 118.770 118.770 116.067 2.703 RESID 55 (I): HA 3.719 3.719 3.913 -0.194 RESID 55 (I): C 177.570 177.570 176.842 0.728 RESID 55 (I): CA 64.520 64.520 62.027 2.493 RESID 55 (I): CB 36.460 36.460 38.007 -1.547 RESID 55 (I): H 8.051 8.051 7.510 0.541 RESID 56 (H): N 117.770 117.770 120.545 -2.775 RESID 56 (H): HA 4.255 4.255 4.433 -0.178 RESID 56 (H): C 176.790 176.790 177.109 -0.319 RESID 56 (H): CA 59.090 59.090 59.297 -0.207 RESID 56 (H): CB 27.600 27.600 29.767 -2.167 RESID 56 (H): H 8.339 8.339 7.778 0.561 RESID 57 (S): N 115.350 115.350 115.110 0.240 RESID 57 (S): HA 4.245 4.245 4.281 -0.036 RESID 57 (S): C 175.990 175.990 175.974 0.016 RESID 57 (S): CA 61.580 61.580 60.952 0.628 RESID 57 (S): CB 62.280 62.280 62.876 -0.596 RESID 57 (S): H 8.137 8.137 7.823 0.314 RESID 58 (L): N 122.540 122.540 123.596 -1.056 RESID 58 (L): HA 4.162 4.162 4.179 -0.017 RESID 58 (L): C 178.930 178.930 178.179 0.751 RESID 58 (L): CA 57.290 57.290 57.388 -0.098 RESID 58 (L): CB 41.190 41.190 42.191 -1.001 RESID 58 (L): H 7.914 7.914 7.552 0.362 RESID 59 (I): N 118.010 118.010 119.961 -1.951 RESID 59 (I): HA 3.789 3.789 3.644 0.145 RESID 59 (I): C 178.120 178.120 177.768 0.352 RESID 59 (I): CA 63.830 63.830 65.491 -1.661 RESID 59 (I): CB 37.150 37.150 38.057 -0.907 RESID 59 (I): H 7.921 7.921 7.552 0.369 RESID 60 (E): N 119.640 119.640 119.309 0.331 RESID 60 (E): HA 4.134 4.134 3.748 0.386 RESID 60 (E): C 177.950 177.950 177.796 0.154 RESID 60 (E): CA 57.560 57.560 59.555 -1.995 RESID 60 (E): CB 27.710 27.710 29.317 -1.607 RESID 60 (E): H 7.925 7.925 7.630 0.295 RESID 61 (E): N 118.990 118.990 116.946 2.044 RESID 61 (E): HA 4.245 4.245 4.104 0.141 RESID 61 (E): C 177.450 177.450 178.593 -1.143 RESID 61 (E): CA 57.100 57.100 58.732 -1.632 RESID 61 (E): CB 27.620 27.620 29.766 -2.146 RESID 61 (E): H 8.048 8.048 7.624 0.424 RESID 62 (S): N 115.260 115.260 115.076 0.184 RESID 62 (S): HA 4.324 4.324 4.276 0.048 RESID 62 (S): C 174.940 174.940 177.045 -2.105 RESID 62 (S): CA 59.620 59.620 60.710 -1.090 RESID 62 (S): CB 63.130 63.130 63.038 0.092 RESID 62 (S): H 7.893 7.893 7.618 0.275 RESID 63 (Q): N 120.400 120.400 120.863 -0.463 RESID 63 (Q): C 176.070 176.070 175.200 0.870 RESID 63 (Q): CA 55.790 55.790 55.754 0.036 RESID 63 (Q): CB 28.700 28.700 27.140 1.560 RESID 63 (Q): H 7.824 7.824 8.090 -0.266 RESID 64 (N): N 119.180 119.180 118.493 0.687 RESID 64 (N): HA 4.695 4.695 4.433 0.262 RESID 64 (N): C 175.300 175.300 174.551 0.749 RESID 64 (N): CA 53.280 53.280 54.681 -1.401 RESID 64 (N): CB 38.340 38.340 38.837 -0.497 RESID 64 (N): H 8.059 8.059 8.533 -0.474 RESID 65 (Q): N 120.740 120.740 122.989 -2.249 RESID 65 (Q): HA 4.320 4.320 4.555 -0.235 RESID 65 (Q): C 175.890 175.890 175.155 0.735 RESID 65 (Q): CA 55.700 55.700 55.167 0.533 RESID 65 (Q): CB 28.530 28.530 32.247 -3.717 RESID 65 (Q): H 8.144 8.144 8.711 -0.567 RESID 66 (Q): N 121.070 121.070 119.654 1.416 RESID 66 (Q): HA 4.320 4.320 4.381 -0.061 RESID 66 (Q): C 175.840 175.840 174.832 1.008 RESID 66 (Q): CA 55.610 55.610 56.297 -0.688 RESID 66 (Q): CB 28.670 28.670 29.846 -1.176 RESID 66 (Q): H 8.199 8.199 8.663 -0.464 RESID 67 (E): N 122.320 122.320 121.368 0.952 RESID 67 (E): C 175.200 175.200 175.288 -0.088 RESID 67 (E): CA 55.650 55.650 56.510 -0.859 RESID 67 (E): CB 28.410 28.410 30.285 -1.875 RESID 67 (E): H 8.194 8.194 8.491 -0.297 N HA C CA CB H RESID 3 (I): -0.200 0.193 -0.806 -0.771 -1.024 -0.301 RESID 4 (V): 1.514 0.064 -0.653 -1.936 -0.533 0.027 RESID 5 (Q): 1.491 0.329 -1.082 -2.769 0.114 -0.610 RESID 6 (Q): 1.457 0.425 -1.908 -2.815 -0.175 0.330 RESID 7 (Q): 1.754 0.174 -2.562 -1.910 -0.289 0.370 RESID 8 (N): 0.888 -0.126 -1.347 -0.722 0.002 -0.381 RESID 9 (N): -0.176 ----- -0.178 -0.267 -0.861 -0.166 RESID 10 (L): 0.531 0.088 -0.104 -0.679 -1.272 -0.370 RESID 11 (L): 1.326 -0.030 0.090 0.557 -1.739 0.620 RESID 12 (R): -0.551 -0.103 0.358 -0.115 -1.186 0.417 RESID 13 (A): -0.747 0.087 0.995 -0.289 -0.791 -0.838 RESID 14 (I): -0.189 0.038 -0.503 -0.788 -1.094 0.400 RESID 15 (E): -0.538 -0.451 -0.956 -0.939 -2.348 -0.135 RESID 16 (A): -0.017 0.031 1.541 -0.109 0.911 -0.347 RESID 17 (Q): 4.871 -0.039 -0.207 -0.930 -2.990 -0.430 RESID 18 (Q): -0.214 0.061 -0.021 -1.137 -0.610 0.365 RESID 19 (H): -1.241 0.285 -1.171 -2.590 -2.087 0.243 RESID 20 (L): -1.600 -0.093 1.328 0.155 -0.359 -0.370 RESID 21 (L): 2.637 0.096 -0.863 -0.461 -0.622 0.805 RESID 22 (Q): 0.536 -0.171 0.760 0.264 -1.062 0.508 RESID 23 (L): -0.294 0.213 -0.454 -0.520 -0.853 -0.599 RESID 24 (T): 1.167 ----- -0.521 ----- ----- -0.437 RESID 25 (V): -0.097 -0.313 -0.339 0.586 -0.740 0.596 RESID 26 (W): 0.261 -0.532 0.082 0.883 -1.218 -0.885 RESID 27 (G): -0.737 ----- -0.809 0.169 ----- 0.184 RESID 28 (I): 4.788 -0.327 0.751 0.860 -1.012 0.744 RESID 29 (K): -1.439 0.026 1.276 0.212 -1.312 0.485 RESID 30 (Q): 0.349 -0.230 0.204 -1.250 -1.603 0.014 RESID 31 (L): -0.241 -0.251 0.489 -0.664 -1.164 0.248 RESID 32 (Q): -1.035 0.070 -0.004 -0.615 -0.603 0.289 RESID 33 (A): 3.173 0.020 0.992 0.510 -0.712 0.087 RESID 34 (R): -0.742 0.168 0.043 -0.946 -0.889 -0.427 RESID 35 (S): 1.445 -0.132 -0.539 0.894 -1.167 0.330 RESID 36 (G): 0.372 ----- 0.727 1.178 ----- -0.493 RESID 37 (G): 1.907 ----- -0.239 0.443 ----- 0.821 RESID 38 (R): -1.000 -0.191 1.005 0.330 0.082 -0.297 RESID 39 (G): 0.631 ----- 0.754 0.494 ----- 0.204 RESID 40 (G): 1.246 ----- 0.617 0.293 ----- -0.439 RESID 41 (W): -6.126 -0.352 1.063 1.359 -2.153 -0.771 RESID 42 (M): -1.233 0.047 -0.291 -1.438 -1.391 -0.091 RESID 43 (E): 0.533 0.224 -0.812 -2.494 -1.433 -0.927 RESID 44 (W): 3.598 0.062 -0.269 0.002 -0.184 -0.763 RESID 45 (D): 0.265 -0.262 0.107 -0.229 -2.518 0.517 RESID 46 (R): -0.149 -0.257 0.424 0.120 -2.032 -0.258 RESID 47 (E): -2.423 0.125 -0.448 -1.307 -1.748 0.255 RESID 48 (I): 3.679 0.140 0.759 0.044 -0.431 0.623 RESID 49 (N): 0.624 -0.076 0.049 0.178 -0.100 0.094 RESID 50 (N): -1.406 0.114 -0.212 -1.420 -0.875 -0.033 RESID 51 (Y): 0.472 0.079 1.266 0.358 -1.010 0.380 RESID 52 (T): -0.634 -0.340 0.903 0.824 -1.524 0.284 RESID 53 (S): -0.236 -0.123 1.116 0.301 -1.052 0.311 RESID 54 (L): 1.249 0.161 1.453 0.094 -1.175 0.302 RESID 55 (I): 2.703 -0.194 0.728 2.493 -1.547 0.541 RESID 56 (H): -2.775 -0.178 -0.319 -0.207 -2.167 0.561 RESID 57 (S): 0.240 -0.036 0.016 0.628 -0.596 0.314 RESID 58 (L): -1.056 -0.017 0.751 -0.098 -1.001 0.362 RESID 59 (I): -1.951 0.145 0.352 -1.661 -0.907 0.369 RESID 60 (E): 0.331 0.386 0.154 -1.995 -1.607 0.295 RESID 61 (E): 2.044 0.141 -1.143 -1.632 -2.146 0.424 RESID 62 (S): 0.184 0.048 -2.105 -1.090 0.092 0.275 RESID 63 (Q): -0.463 ----- 0.870 0.036 1.560 -0.266 RESID 64 (N): 0.687 0.262 0.749 -1.401 -0.497 -0.474 RESID 65 (Q): -2.249 -0.235 0.735 0.533 -3.717 -0.567 RESID 66 (Q): 1.416 -0.061 1.008 -0.688 -1.176 -0.464 RESID 67 (E): 0.952 ----- -0.088 -0.859 -1.875 -0.297 DATA CS_STAT_INFO N RMS: 1.769 ppm Count: 66 Average Difference: -0.286 +/- 1.759 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 56 Average Difference: 0.015 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 66 Average Difference: -0.059 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 65 Average Difference: 0.375 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 59 Average Difference: 1.058 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 66 Average Difference: -0.029 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.192 -0.302 RESID 2 (G): C 174.890 174.890 174.000 0.890 RESID 2 (G): CA 45.550 45.550 45.412 0.138 RESID 2 (G): H 8.294 8.294 7.914 0.380 RESID 3 (I): N 120.800 120.800 123.121 -2.321 RESID 3 (I): HA 4.032 4.032 4.173 -0.141 RESID 3 (I): C 176.740 176.740 176.907 -0.167 RESID 3 (I): CA 62.240 62.240 61.544 0.696 RESID 3 (I): CB 37.460 37.460 38.971 -1.512 RESID 3 (I): H 7.861 7.861 8.403 -0.542 RESID 4 (V): N 121.090 121.090 120.634 0.456 RESID 4 (V): HA 3.883 3.883 3.894 -0.011 RESID 4 (V): C 176.990 176.990 177.390 -0.400 RESID 4 (V): CA 63.620 63.620 64.853 -1.233 RESID 4 (V): CB 31.170 31.170 31.790 -0.620 RESID 4 (V): H 7.857 7.857 7.866 -0.009 RESID 5 (Q): N 121.380 121.380 119.940 1.440 RESID 5 (Q): HA 4.235 4.235 3.896 0.339 RESID 5 (Q): C 176.960 176.960 177.766 -0.806 RESID 5 (Q): CA 56.750 56.750 59.697 -2.947 RESID 5 (Q): CB 28.250 28.250 28.152 0.098 RESID 5 (Q): H 8.051 8.051 8.595 -0.544 RESID 6 (Q): N 119.480 119.480 117.743 1.737 RESID 6 (Q): HA 4.368 4.368 3.942 0.426 RESID 6 (Q): C 176.720 176.720 178.587 -1.867 RESID 6 (Q): CA 56.120 56.120 58.951 -2.831 RESID 6 (Q): CB 28.220 28.220 28.098 0.122 RESID 6 (Q): H 8.018 8.018 8.563 -0.545 RESID 7 (Q): N 120.360 120.360 118.770 1.590 RESID 7 (Q): HA 4.189 4.189 4.006 0.183 RESID 7 (Q): C 176.180 176.180 178.754 -2.574 RESID 7 (Q): CA 56.850 56.850 58.742 -1.892 RESID 7 (Q): CB 28.080 28.080 28.295 -0.215 RESID 7 (Q): H 8.151 8.151 7.925 0.226 RESID 8 (N): N 119.230 119.230 118.406 0.824 RESID 8 (N): HA 4.452 4.452 4.584 -0.132 RESID 8 (N): C 176.300 176.300 177.789 -1.489 RESID 8 (N): CA 54.800 54.800 55.353 -0.554 RESID 8 (N): CB 38.200 38.200 38.146 0.054 RESID 8 (N): H 8.256 8.256 8.563 -0.307 RESID 9 (N): N 119.840 119.840 120.309 -0.469 RESID 9 (N): C 177.150 177.150 177.646 -0.496 RESID 9 (N): CA 54.940 54.940 55.560 -0.620 RESID 9 (N): CB 37.680 37.680 38.419 -0.739 RESID 9 (N): H 8.319 8.319 8.559 -0.240 RESID 10 (L): N 122.900 122.900 122.188 0.712 RESID 10 (L): HA 4.134 4.134 4.060 0.074 RESID 10 (L): C 178.050 178.050 178.084 -0.034 RESID 10 (L): CA 57.690 57.690 58.343 -0.653 RESID 10 (L): CB 40.760 40.760 42.021 -1.261 RESID 10 (L): H 8.194 8.194 8.523 -0.329 RESID 11 (L): N 118.800 118.800 117.862 0.938 RESID 11 (L): HA 4.008 4.008 4.006 0.002 RESID 11 (L): C 178.830 178.830 178.934 -0.104 RESID 11 (L): CA 57.670 57.670 57.371 0.299 RESID 11 (L): CB 40.230 40.230 41.951 -1.721 RESID 11 (L): H 8.030 8.030 7.391 0.639 RESID 12 (R): N 117.710 117.710 117.937 -0.227 RESID 12 (R): HA 4.013 4.013 4.151 -0.138 RESID 12 (R): C 178.840 178.840 178.411 0.429 RESID 12 (R): CA 58.620 58.620 58.580 0.041 RESID 12 (R): CB 29.050 29.050 30.290 -1.240 RESID 12 (R): H 7.845 7.845 7.575 0.270 RESID 13 (A): N 121.870 121.870 123.338 -1.468 RESID 13 (A): HA 4.194 4.194 4.086 0.108 RESID 13 (A): C 180.040 180.040 179.174 0.866 RESID 13 (A): CA 54.480 54.480 54.863 -0.383 RESID 13 (A): CB 17.500 17.500 18.311 -0.811 RESID 13 (A): H 7.681 7.681 8.399 -0.718 RESID 14 (I): N 118.010 118.010 118.075 -0.065 RESID 14 (I): HA 3.733 3.733 3.677 0.056 RESID 14 (I): C 177.760 177.760 178.302 -0.542 RESID 14 (I): CA 64.340 64.340 65.184 -0.844 RESID 14 (I): CB 37.200 37.200 38.226 -1.026 RESID 14 (I): H 7.975 7.975 7.487 0.488 RESID 15 (E): N 117.430 117.430 118.174 -0.744 RESID 15 (E): HA 3.952 3.952 4.394 -0.442 RESID 15 (E): C 177.030 177.030 178.571 -1.541 RESID 15 (E): CA 57.920 57.920 58.950 -1.030 RESID 15 (E): CB 27.420 27.420 29.864 -2.444 RESID 15 (E): H 8.110 8.110 8.274 -0.164 RESID 16 (A): N 119.580 119.580 121.024 -1.444 RESID 16 (A): HA 4.343 4.343 4.274 0.069 RESID 16 (A): C 178.570 178.570 176.904 1.666 RESID 16 (A): CA 52.650 52.650 52.909 -0.259 RESID 16 (A): CB 18.080 18.080 17.010 1.070 RESID 16 (A): H 7.457 7.457 7.913 -0.456 RESID 17 (Q): N 118.840 118.840 113.784 5.056 RESID 17 (Q): HA 4.431 4.431 4.451 -0.020 RESID 17 (Q): C 176.160 176.160 176.260 -0.100 RESID 17 (Q): CA 54.630 54.630 55.600 -0.970 RESID 17 (Q): CB 26.380 26.380 29.260 -2.880 RESID 17 (Q): H 7.642 7.642 8.155 -0.513 RESID 18 (Q): N 120.730 120.730 121.010 -0.280 RESID 18 (Q): HA 4.017 4.017 3.965 0.052 RESID 18 (Q): C 177.480 177.480 177.425 0.055 RESID 18 (Q): CA 58.290 58.290 59.508 -1.218 RESID 18 (Q): CB 28.120 28.120 28.791 -0.671 RESID 18 (Q): H 7.975 7.975 7.706 0.269 RESID 19 (H): N 117.470 117.470 117.577 -0.107 RESID 19 (H): HA 4.674 4.674 4.392 0.282 RESID 19 (H): C 176.330 176.330 177.247 -0.917 RESID 19 (H): CA 56.960 56.960 59.329 -2.369 RESID 19 (H): CB 27.420 27.420 29.279 -1.859 RESID 19 (H): H 8.697 8.697 8.610 0.087 RESID 20 (L): N 120.410 120.410 121.109 -0.699 RESID 20 (L): HA 4.050 4.050 4.149 -0.099 RESID 20 (L): C 179.680 179.680 178.381 1.299 RESID 20 (L): CA 57.740 57.740 57.442 0.298 RESID 20 (L): CB 40.830 40.830 41.744 -0.914 RESID 20 (L): H 8.026 8.026 7.988 0.038 RESID 21 (L): N 121.930 121.930 119.316 2.614 RESID 21 (L): HA 4.059 4.059 3.972 0.087 RESID 21 (L): C 178.540 178.540 179.377 -0.837 RESID 21 (L): CA 58.130 58.130 58.551 -0.421 RESID 21 (L): CB 40.130 40.130 40.817 -0.687 RESID 21 (L): H 8.433 8.433 7.636 0.797 RESID 22 (Q): N 118.540 118.540 117.890 0.650 RESID 22 (Q): HA 4.013 4.013 4.186 -0.173 RESID 22 (Q): C 179.430 179.430 178.687 0.743 RESID 22 (Q): CA 58.900 58.900 58.470 0.430 RESID 22 (Q): CB 27.470 27.470 28.524 -1.054 RESID 22 (Q): H 8.087 8.087 7.594 0.493 RESID 23 (L): N 120.750 120.750 121.177 -0.427 RESID 23 (L): HA 4.231 4.231 4.068 0.163 RESID 23 (L): C 178.420 178.420 178.817 -0.397 RESID 23 (L): CA 57.630 57.630 57.990 -0.360 RESID 23 (L): CB 41.290 41.290 42.190 -0.900 RESID 23 (L): H 8.013 8.013 8.379 -0.366 RESID 24 (T): N 116.790 116.790 115.882 0.908 RESID 24 (T): C 176.180 176.180 176.596 -0.416 RESID 24 (T): H 8.024 8.024 8.507 -0.483 RESID 25 (V): N 121.130 121.130 121.244 -0.114 RESID 25 (V): HA 3.575 3.575 3.915 -0.340 RESID 25 (V): C 177.600 177.600 177.761 -0.161 RESID 25 (V): CA 66.820 66.820 66.295 0.525 RESID 25 (V): CB 30.830 30.830 31.615 -0.785 RESID 25 (V): H 8.068 8.068 7.477 0.591 RESID 26 (W): N 120.520 120.520 120.375 0.145 RESID 26 (W): HA 4.180 4.180 4.755 -0.575 RESID 26 (W): C 178.700 178.700 178.525 0.175 RESID 26 (W): CA 61.430 61.430 60.382 1.048 RESID 26 (W): CB 27.740 27.740 29.024 -1.284 RESID 26 (W): H 7.983 7.983 8.738 -0.755 RESID 27 (G): N 107.880 107.880 108.560 -0.680 RESID 27 (G): C 174.990 174.990 175.828 -0.838 RESID 27 (G): CA 47.240 47.240 47.039 0.201 RESID 27 (G): H 8.846 8.846 8.590 0.256 RESID 28 (I): N 122.330 122.330 117.496 4.834 RESID 28 (I): HA 3.612 3.612 3.952 -0.340 RESID 28 (I): C 178.030 178.030 177.264 0.766 RESID 28 (I): CA 64.860 64.860 63.999 0.861 RESID 28 (I): CB 36.510 36.510 37.530 -1.020 RESID 28 (I): H 8.427 8.427 7.699 0.728 RESID 29 (K): N 119.850 119.850 121.355 -1.505 RESID 29 (K): HA 4.022 4.022 4.000 0.022 RESID 29 (K): C 180.050 180.050 178.691 1.359 RESID 29 (K): CA 59.270 59.270 59.134 0.136 RESID 29 (K): CB 30.680 30.680 32.028 -1.347 RESID 29 (K): H 7.993 7.993 7.492 0.501 RESID 30 (Q): N 118.870 118.870 118.505 0.365 RESID 30 (Q): HA 3.840 3.840 4.056 -0.216 RESID 30 (Q): C 178.750 178.750 178.488 0.262 RESID 30 (Q): CA 57.160 57.160 58.464 -1.304 RESID 30 (Q): CB 26.860 26.860 28.414 -1.554 RESID 30 (Q): H 7.800 7.800 7.865 -0.065 RESID 31 (L): N 120.220 120.220 119.993 0.227 RESID 31 (L): HA 3.966 3.966 4.232 -0.266 RESID 31 (L): C 179.300 179.300 178.939 0.361 RESID 31 (L): CA 57.210 57.210 57.831 -0.621 RESID 31 (L): CB 40.660 40.660 41.854 -1.194 RESID 31 (L): H 7.873 7.873 7.576 0.297 RESID 32 (Q): N 118.830 118.830 119.927 -1.097 RESID 32 (Q): HA 3.943 3.943 3.919 0.024 RESID 32 (Q): C 177.910 177.910 178.333 -0.423 RESID 32 (Q): CA 58.220 58.220 58.776 -0.556 RESID 32 (Q): CB 28.020 28.020 28.525 -0.505 RESID 32 (Q): H 8.216 8.216 7.979 0.237 RESID 33 (A): N 121.340 121.340 119.276 2.064 RESID 33 (A): HA 4.185 4.185 4.156 0.029 RESID 33 (A): C 179.050 179.050 177.736 1.314 RESID 33 (A): CA 53.460 53.460 53.234 0.226 RESID 33 (A): CB 17.720 17.720 18.373 -0.653 RESID 33 (A): H 7.647 7.647 7.791 -0.144 RESID 34 (R): N 117.580 117.580 118.901 -1.321 RESID 34 (R): HA 4.306 4.306 4.153 0.153 RESID 34 (R): C 176.800 176.800 177.035 -0.235 RESID 34 (R): CA 56.230 56.230 57.204 -0.974 RESID 34 (R): CB 29.650 29.650 30.622 -0.972 RESID 34 (R): H 7.612 7.612 7.951 -0.339 RESID 35 (S): N 114.960 114.960 114.289 0.671 RESID 35 (S): HA 4.343 4.343 4.444 -0.101 RESID 35 (S): C 175.290 175.290 175.322 -0.032 RESID 35 (S): CA 58.930 58.930 57.926 1.004 RESID 35 (S): CB 63.370 63.370 64.274 -0.904 RESID 35 (S): H 7.827 7.827 7.588 0.239 RESID 36 (G): N 110.340 110.340 108.838 1.502 RESID 36 (G): C 174.840 174.840 174.157 0.683 RESID 36 (G): CA 45.340 45.340 44.498 0.842 RESID 36 (G): H 8.132 8.132 8.400 -0.268 RESID 37 (G): N 108.880 108.880 107.170 1.710 RESID 37 (G): C 174.400 174.400 174.732 -0.332 RESID 37 (G): CA 44.970 44.970 44.479 0.491 RESID 37 (G): H 8.190 8.190 7.418 0.772 RESID 38 (R): N 120.630 120.630 121.582 -0.952 RESID 38 (R): HA 4.315 4.315 4.568 -0.253 RESID 38 (R): C 176.900 176.900 175.992 0.908 RESID 38 (R): CA 56.050 56.050 55.745 0.305 RESID 38 (R): CB 29.750 29.750 30.219 -0.469 RESID 38 (R): H 8.118 8.118 8.537 -0.419 RESID 39 (G): N 109.360 109.360 108.684 0.676 RESID 39 (G): C 174.690 174.690 173.891 0.799 RESID 39 (G): CA 45.120 45.120 44.765 0.355 RESID 39 (G): H 8.374 8.374 8.155 0.219 RESID 40 (G): N 109.060 109.060 108.044 1.016 RESID 40 (G): C 174.680 174.680 174.041 0.639 RESID 40 (G): CA 45.080 45.080 44.717 0.363 RESID 40 (G): H 7.995 7.995 8.446 -0.451 RESID 41 (W): N 121.260 121.260 126.943 -5.683 RESID 41 (W): HA 4.399 4.399 4.818 -0.419 RESID 41 (W): C 177.300 177.300 176.620 0.680 RESID 41 (W): CA 58.580 58.580 57.080 1.500 RESID 41 (W): CB 28.690 28.690 30.642 -1.952 RESID 41 (W): H 8.176 8.176 8.851 -0.675 RESID 42 (M): N 118.570 118.570 120.104 -1.534 RESID 42 (M): HA 4.185 4.185 4.246 -0.061 RESID 42 (M): C 177.930 177.930 178.409 -0.479 RESID 42 (M): CA 57.460 57.460 58.868 -1.408 RESID 42 (M): CB 30.920 30.920 32.254 -1.333 RESID 42 (M): H 8.120 8.120 8.308 -0.188 RESID 43 (E): N 119.600 119.600 118.795 0.805 RESID 43 (E): HA 4.199 4.199 3.954 0.245 RESID 43 (E): C 177.980 177.980 178.721 -0.741 RESID 43 (E): CA 57.520 57.520 60.015 -2.495 RESID 43 (E): CB 27.560 27.560 28.899 -1.339 RESID 43 (E): H 7.834 7.834 8.741 -0.907 RESID 44 (W): N 120.890 120.890 117.091 3.799 RESID 44 (W): HA 4.492 4.492 4.414 0.078 RESID 44 (W): C 177.480 177.480 177.580 -0.100 RESID 44 (W): CA 58.960 58.960 58.914 0.046 RESID 44 (W): CB 28.420 28.420 28.479 -0.059 RESID 44 (W): H 7.824 7.824 8.517 -0.693 RESID 45 (D): N 118.210 118.210 117.956 0.254 RESID 45 (D): HA 4.352 4.352 4.626 -0.274 RESID 45 (D): C 177.070 177.070 176.945 0.125 RESID 45 (D): CA 55.950 55.950 55.966 -0.016 RESID 45 (D): CB 38.260 38.260 40.501 -2.241 RESID 45 (D): H 8.325 8.325 7.957 0.368 RESID 46 (R): N 119.510 119.510 119.844 -0.334 RESID 46 (R): HA 4.101 4.101 4.361 -0.260 RESID 46 (R): C 178.410 178.410 177.982 0.428 RESID 46 (R): CA 58.440 58.440 58.163 0.277 RESID 46 (R): CB 29.190 29.190 31.323 -2.133 RESID 46 (R): H 7.860 7.860 8.092 -0.232 RESID 47 (E): N 118.470 118.470 120.929 -2.459 RESID 47 (E): HA 4.287 4.287 4.160 0.127 RESID 47 (E): C 178.170 178.170 178.632 -0.462 RESID 47 (E): CA 57.810 57.810 59.134 -1.324 RESID 47 (E): CB 27.720 27.720 29.483 -1.763 RESID 47 (E): H 7.874 7.874 7.623 0.251 RESID 48 (I): N 118.800 118.800 115.170 3.630 RESID 48 (I): HA 3.929 3.929 3.794 0.135 RESID 48 (I): C 178.060 178.060 177.318 0.742 RESID 48 (I): CA 64.030 64.030 64.044 -0.014 RESID 48 (I): CB 36.990 36.990 37.425 -0.435 RESID 48 (I): H 8.199 8.199 7.601 0.598 RESID 49 (N): N 119.580 119.580 119.038 0.542 RESID 49 (N): HA 4.599 4.599 4.703 -0.104 RESID 49 (N): C 177.110 177.110 177.745 -0.635 RESID 49 (N): CA 55.700 55.700 55.176 0.524 RESID 49 (N): CB 38.080 38.080 38.205 -0.125 RESID 49 (N): H 8.085 8.085 8.046 0.039 RESID 50 (N): N 118.690 118.690 120.977 -2.287 RESID 50 (N): HA 4.534 4.534 4.454 0.080 RESID 50 (N): C 177.120 177.120 176.974 0.146 RESID 50 (N): CA 55.060 55.060 56.463 -1.403 RESID 50 (N): CB 37.680 37.680 38.529 -0.848 RESID 50 (N): H 8.020 8.020 8.142 -0.122 RESID 51 (Y): N 118.430 118.430 117.923 0.507 RESID 51 (Y): HA 4.534 4.534 4.496 0.038 RESID 51 (Y): C 177.480 177.480 176.184 1.296 RESID 51 (Y): CA 60.430 60.430 59.909 0.521 RESID 51 (Y): CB 37.710 37.710 38.782 -1.072 RESID 51 (Y): H 8.106 8.106 7.729 0.377 RESID 52 (T): N 114.470 114.470 115.331 -0.861 RESID 52 (T): HA 3.943 3.943 4.263 -0.320 RESID 52 (T): C 176.970 176.970 176.054 0.916 RESID 52 (T): CA 66.220 66.220 65.413 0.807 RESID 52 (T): CB 67.580 67.580 69.079 -1.499 RESID 52 (T): H 8.247 8.247 8.014 0.233 RESID 53 (S): N 118.260 118.260 118.385 -0.125 RESID 53 (S): HA 4.338 4.338 4.475 -0.137 RESID 53 (S): C 176.990 176.990 175.844 1.146 RESID 53 (S): CA 61.300 61.300 60.924 0.376 RESID 53 (S): CB 62.020 62.020 63.071 -1.051 RESID 53 (S): H 8.064 8.064 7.762 0.302 RESID 54 (L): N 123.950 123.950 122.644 1.306 RESID 54 (L): HA 4.250 4.250 4.078 0.172 RESID 54 (L): C 179.060 179.060 177.380 1.680 RESID 54 (L): CA 57.690 57.690 57.754 -0.064 RESID 54 (L): CB 40.990 40.990 42.123 -1.133 RESID 54 (L): H 7.631 7.631 7.361 0.270 RESID 55 (I): N 118.770 118.770 116.048 2.722 RESID 55 (I): HA 3.719 3.719 3.898 -0.179 RESID 55 (I): C 177.570 177.570 176.855 0.715 RESID 55 (I): CA 64.520 64.520 62.075 2.445 RESID 55 (I): CB 36.460 36.460 37.898 -1.438 RESID 55 (I): H 8.051 8.051 7.510 0.541 RESID 56 (H): N 117.770 117.770 120.479 -2.709 RESID 56 (H): HA 4.255 4.255 4.457 -0.202 RESID 56 (H): C 176.790 176.790 177.215 -0.425 RESID 56 (H): CA 59.090 59.090 58.973 0.117 RESID 56 (H): CB 27.600 27.600 29.712 -2.112 RESID 56 (H): H 8.339 8.339 7.772 0.567 RESID 57 (S): N 115.350 115.350 114.935 0.415 RESID 57 (S): HA 4.245 4.245 4.291 -0.046 RESID 57 (S): C 175.990 175.990 175.934 0.056 RESID 57 (S): CA 61.580 61.580 60.996 0.584 RESID 57 (S): CB 62.280 62.280 62.973 -0.693 RESID 57 (S): H 8.137 8.137 7.830 0.307 RESID 58 (L): N 122.540 122.540 123.227 -0.687 RESID 58 (L): HA 4.162 4.162 4.140 0.022 RESID 58 (L): C 178.930 178.930 177.749 1.181 RESID 58 (L): CA 57.290 57.290 57.218 0.072 RESID 58 (L): CB 41.190 41.190 42.171 -0.981 RESID 58 (L): H 7.914 7.914 7.486 0.428 RESID 59 (I): N 118.010 118.010 118.627 -0.617 RESID 59 (I): HA 3.789 3.789 3.591 0.198 RESID 59 (I): C 178.120 178.120 177.610 0.510 RESID 59 (I): CA 63.830 63.830 65.869 -2.039 RESID 59 (I): CB 37.150 37.150 37.902 -0.752 RESID 59 (I): H 7.921 7.921 7.564 0.357 RESID 60 (E): N 119.640 119.640 118.925 0.715 RESID 60 (E): HA 4.134 4.134 3.811 0.323 RESID 60 (E): C 177.950 177.950 177.717 0.233 RESID 60 (E): CA 57.560 57.560 59.214 -1.654 RESID 60 (E): CB 27.710 27.710 29.393 -1.683 RESID 60 (E): H 7.925 7.925 7.699 0.226 RESID 61 (E): N 118.990 118.990 116.521 2.469 RESID 61 (E): HA 4.245 4.245 4.240 0.005 RESID 61 (E): C 177.450 177.450 177.726 -0.276 RESID 61 (E): CA 57.100 57.100 58.061 -0.961 RESID 61 (E): CB 27.620 27.620 29.732 -2.112 RESID 61 (E): H 8.048 8.048 7.611 0.437 RESID 62 (S): N 115.260 115.260 114.815 0.445 RESID 62 (S): HA 4.324 4.324 4.397 -0.073 RESID 62 (S): C 174.940 174.940 174.774 0.166 RESID 62 (S): CA 59.620 59.620 60.444 -0.824 RESID 62 (S): CB 63.130 63.130 63.739 -0.609 RESID 62 (S): H 7.893 7.893 7.424 0.469 RESID 63 (Q): N 120.400 120.400 120.772 -0.372 RESID 63 (Q): C 176.070 176.070 175.075 0.995 RESID 63 (Q): CA 55.790 55.790 55.443 0.347 RESID 63 (Q): CB 28.700 28.700 28.072 0.628 RESID 63 (Q): H 7.824 7.824 8.148 -0.324 RESID 64 (N): N 119.180 119.180 123.302 -4.122 RESID 64 (N): HA 4.695 4.695 4.821 -0.126 RESID 64 (N): C 175.300 175.300 174.968 0.332 RESID 64 (N): CA 53.280 53.280 52.766 0.514 RESID 64 (N): CB 38.340 38.340 40.000 -1.660 RESID 64 (N): H 8.059 8.059 8.253 -0.194 RESID 65 (Q): N 120.740 120.740 122.255 -1.515 RESID 65 (Q): HA 4.320 4.320 4.638 -0.318 RESID 65 (Q): C 175.890 175.890 174.798 1.092 RESID 65 (Q): CA 55.700 55.700 55.367 0.333 RESID 65 (Q): CB 28.530 28.530 30.432 -1.902 RESID 65 (Q): H 8.144 8.144 8.545 -0.401 RESID 66 (Q): N 121.070 121.070 122.079 -1.009 RESID 66 (Q): HA 4.320 4.320 4.381 -0.061 RESID 66 (Q): C 175.840 175.840 175.248 0.592 RESID 66 (Q): CA 55.610 55.610 56.173 -0.563 RESID 66 (Q): CB 28.670 28.670 30.316 -1.646 RESID 66 (Q): H 8.199 8.199 8.712 -0.513 RESID 67 (E): N 122.320 122.320 121.376 0.944 RESID 67 (E): C 175.200 175.200 175.394 -0.194 RESID 67 (E): CA 55.650 55.650 56.467 -0.817 RESID 67 (E): CB 28.410 28.410 30.191 -1.781 RESID 67 (E): H 8.194 8.194 8.491 -0.297 N HA C CA CB H RESID 3 (I): -2.321 -0.141 -0.167 0.696 -1.512 -0.542 RESID 4 (V): 0.456 -0.011 -0.400 -1.233 -0.620 -0.009 RESID 5 (Q): 1.440 0.339 -0.806 -2.947 0.098 -0.544 RESID 6 (Q): 1.737 0.426 -1.867 -2.831 0.122 -0.545 RESID 7 (Q): 1.590 0.183 -2.574 -1.892 -0.215 0.226 RESID 8 (N): 0.824 -0.132 -1.489 -0.554 0.054 -0.307 RESID 9 (N): -0.469 ----- -0.496 -0.620 -0.739 -0.240 RESID 10 (L): 0.712 0.074 -0.034 -0.653 -1.261 -0.329 RESID 11 (L): 0.938 0.002 -0.104 0.299 -1.721 0.639 RESID 12 (R): -0.227 -0.138 0.429 0.041 -1.240 0.270 RESID 13 (A): -1.468 0.108 0.866 -0.383 -0.811 -0.718 RESID 14 (I): -0.065 0.056 -0.542 -0.844 -1.026 0.488 RESID 15 (E): -0.744 -0.442 -1.541 -1.030 -2.444 -0.164 RESID 16 (A): -1.444 0.069 1.666 -0.259 1.070 -0.456 RESID 17 (Q): 5.056 -0.020 -0.100 -0.970 -2.880 -0.513 RESID 18 (Q): -0.280 0.052 0.055 -1.218 -0.671 0.269 RESID 19 (H): -0.107 0.282 -0.917 -2.369 -1.859 0.087 RESID 20 (L): -0.699 -0.099 1.299 0.298 -0.914 0.038 RESID 21 (L): 2.614 0.087 -0.837 -0.421 -0.687 0.797 RESID 22 (Q): 0.650 -0.173 0.743 0.430 -1.054 0.493 RESID 23 (L): -0.427 0.163 -0.397 -0.360 -0.900 -0.366 RESID 24 (T): 0.908 ----- -0.416 ----- ----- -0.483 RESID 25 (V): -0.114 -0.340 -0.161 0.525 -0.785 0.591 RESID 26 (W): 0.145 -0.575 0.175 1.048 -1.284 -0.755 RESID 27 (G): -0.680 ----- -0.838 0.201 ----- 0.256 RESID 28 (I): 4.834 -0.340 0.766 0.861 -1.020 0.728 RESID 29 (K): -1.505 0.022 1.359 0.136 -1.347 0.501 RESID 30 (Q): 0.365 -0.216 0.262 -1.304 -1.554 -0.065 RESID 31 (L): 0.227 -0.266 0.361 -0.621 -1.194 0.297 RESID 32 (Q): -1.097 0.024 -0.423 -0.556 -0.505 0.237 RESID 33 (A): 2.064 0.029 1.314 0.226 -0.653 -0.144 RESID 34 (R): -1.321 0.153 -0.235 -0.974 -0.972 -0.339 RESID 35 (S): 0.671 -0.101 -0.032 1.004 -0.904 0.239 RESID 36 (G): 1.502 ----- 0.683 0.842 ----- -0.268 RESID 37 (G): 1.710 ----- -0.332 0.491 ----- 0.772 RESID 38 (R): -0.952 -0.253 0.908 0.305 -0.469 -0.419 RESID 39 (G): 0.676 ----- 0.799 0.355 ----- 0.219 RESID 40 (G): 1.016 ----- 0.639 0.363 ----- -0.451 RESID 41 (W): -5.683 -0.419 0.680 1.500 -1.952 -0.675 RESID 42 (M): -1.534 -0.061 -0.479 -1.408 -1.333 -0.188 RESID 43 (E): 0.805 0.245 -0.741 -2.495 -1.339 -0.907 RESID 44 (W): 3.799 0.078 -0.100 0.046 -0.059 -0.693 RESID 45 (D): 0.254 -0.274 0.125 -0.016 -2.241 0.368 RESID 46 (R): -0.334 -0.260 0.428 0.277 -2.133 -0.232 RESID 47 (E): -2.459 0.127 -0.462 -1.324 -1.763 0.251 RESID 48 (I): 3.630 0.135 0.742 -0.014 -0.435 0.598 RESID 49 (N): 0.542 -0.104 -0.635 0.524 -0.125 0.039 RESID 50 (N): -2.287 0.080 0.146 -1.403 -0.848 -0.122 RESID 51 (Y): 0.507 0.038 1.296 0.521 -1.072 0.377 RESID 52 (T): -0.861 -0.320 0.916 0.807 -1.499 0.233 RESID 53 (S): -0.125 -0.137 1.146 0.376 -1.051 0.302 RESID 54 (L): 1.306 0.172 1.680 -0.064 -1.133 0.270 RESID 55 (I): 2.722 -0.179 0.715 2.445 -1.438 0.541 RESID 56 (H): -2.709 -0.202 -0.425 0.117 -2.112 0.567 RESID 57 (S): 0.415 -0.046 0.056 0.584 -0.693 0.307 RESID 58 (L): -0.687 0.022 1.181 0.072 -0.981 0.428 RESID 59 (I): -0.617 0.198 0.510 -2.039 -0.752 0.357 RESID 60 (E): 0.715 0.323 0.233 -1.654 -1.683 0.226 RESID 61 (E): 2.469 0.005 -0.276 -0.961 -2.112 0.437 RESID 62 (S): 0.445 -0.073 0.166 -0.824 -0.609 0.469 RESID 63 (Q): -0.372 ----- 0.995 0.347 0.628 -0.324 RESID 64 (N): -4.122 -0.126 0.332 0.514 -1.660 -0.194 RESID 65 (Q): -1.515 -0.318 1.092 0.333 -1.902 -0.401 RESID 66 (Q): -1.009 -0.061 0.592 -0.563 -1.646 -0.513 RESID 67 (E): 0.944 ----- -0.194 -0.817 -1.781 -0.297 DATA CS_STAT_INFO N RMS: 1.816 ppm Count: 66 Average Difference: -0.154 +/- 1.823 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 56 Average Difference: 0.042 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 66 Average Difference: -0.125 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 65 Average Difference: 0.291 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 59 Average Difference: 1.078 +/- 0.746 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 66 Average Difference: -0.017 +/- 0.439 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.718 -0.828 RESID 2 (G): C 174.890 174.890 174.126 0.764 RESID 2 (G): CA 45.550 45.550 45.385 0.165 RESID 2 (G): H 8.294 8.294 7.946 0.348 RESID 3 (I): N 120.800 120.800 122.698 -1.898 RESID 3 (I): HA 4.032 4.032 4.036 -0.004 RESID 3 (I): C 176.740 176.740 176.872 -0.132 RESID 3 (I): CA 62.240 62.240 61.699 0.541 RESID 3 (I): CB 37.460 37.460 38.628 -1.168 RESID 3 (I): H 7.861 7.861 8.332 -0.471 RESID 4 (V): N 121.090 121.090 120.374 0.716 RESID 4 (V): HA 3.883 3.883 3.871 0.012 RESID 4 (V): C 176.990 176.990 177.484 -0.494 RESID 4 (V): CA 63.620 63.620 65.046 -1.426 RESID 4 (V): CB 31.170 31.170 31.756 -0.586 RESID 4 (V): H 7.857 7.857 7.792 0.065 RESID 5 (Q): N 121.380 121.380 119.954 1.426 RESID 5 (Q): HA 4.235 4.235 3.898 0.337 RESID 5 (Q): C 176.960 176.960 177.894 -0.934 RESID 5 (Q): CA 56.750 56.750 59.630 -2.880 RESID 5 (Q): CB 28.250 28.250 28.092 0.158 RESID 5 (Q): H 8.051 8.051 8.674 -0.623 RESID 6 (Q): N 119.480 119.480 117.948 1.532 RESID 6 (Q): HA 4.368 4.368 3.955 0.413 RESID 6 (Q): C 176.720 176.720 178.650 -1.930 RESID 6 (Q): CA 56.120 56.120 58.889 -2.769 RESID 6 (Q): CB 28.220 28.220 28.303 -0.083 RESID 6 (Q): H 8.018 8.018 8.282 -0.264 RESID 7 (Q): N 120.360 120.360 118.746 1.614 RESID 7 (Q): HA 4.189 4.189 4.024 0.165 RESID 7 (Q): C 176.180 176.180 178.753 -2.573 RESID 7 (Q): CA 56.850 56.850 58.700 -1.850 RESID 7 (Q): CB 28.080 28.080 28.325 -0.245 RESID 7 (Q): H 8.151 8.151 7.888 0.263 RESID 8 (N): N 119.230 119.230 118.539 0.691 RESID 8 (N): HA 4.452 4.452 4.599 -0.147 RESID 8 (N): C 176.300 176.300 177.712 -1.412 RESID 8 (N): CA 54.800 54.800 55.343 -0.543 RESID 8 (N): CB 38.200 38.200 38.228 -0.028 RESID 8 (N): H 8.256 8.256 8.650 -0.394 RESID 9 (N): N 119.840 119.840 120.274 -0.434 RESID 9 (N): C 177.150 177.150 177.630 -0.480 RESID 9 (N): CA 54.940 54.940 55.490 -0.550 RESID 9 (N): CB 37.680 37.680 38.403 -0.723 RESID 9 (N): H 8.319 8.319 8.629 -0.310 RESID 10 (L): N 122.900 122.900 121.887 1.013 RESID 10 (L): HA 4.134 4.134 4.053 0.081 RESID 10 (L): C 178.050 178.050 178.167 -0.117 RESID 10 (L): CA 57.690 57.690 58.177 -0.487 RESID 10 (L): CB 40.760 40.760 42.013 -1.253 RESID 10 (L): H 8.194 8.194 8.383 -0.189 RESID 11 (L): N 118.800 118.800 118.058 0.742 RESID 11 (L): HA 4.008 4.008 4.020 -0.012 RESID 11 (L): C 178.830 178.830 178.872 -0.042 RESID 11 (L): CA 57.670 57.670 57.265 0.405 RESID 11 (L): CB 40.230 40.230 41.993 -1.764 RESID 11 (L): H 8.030 8.030 7.440 0.590 RESID 12 (R): N 117.710 117.710 118.052 -0.342 RESID 12 (R): HA 4.013 4.013 4.106 -0.093 RESID 12 (R): C 178.840 178.840 178.433 0.407 RESID 12 (R): CA 58.620 58.620 58.767 -0.148 RESID 12 (R): CB 29.050 29.050 30.203 -1.153 RESID 12 (R): H 7.845 7.845 7.670 0.175 RESID 13 (A): N 121.870 121.870 122.666 -0.796 RESID 13 (A): HA 4.194 4.194 4.110 0.084 RESID 13 (A): C 180.040 180.040 179.045 0.995 RESID 13 (A): CA 54.480 54.480 54.758 -0.278 RESID 13 (A): CB 17.500 17.500 18.270 -0.770 RESID 13 (A): H 7.681 7.681 8.472 -0.791 RESID 14 (I): N 118.010 118.010 118.105 -0.095 RESID 14 (I): HA 3.733 3.733 3.707 0.026 RESID 14 (I): C 177.760 177.760 178.164 -0.404 RESID 14 (I): CA 64.340 64.340 65.026 -0.686 RESID 14 (I): CB 37.200 37.200 38.301 -1.101 RESID 14 (I): H 7.975 7.975 7.556 0.419 RESID 15 (E): N 117.430 117.430 118.260 -0.830 RESID 15 (E): HA 3.952 3.952 4.409 -0.457 RESID 15 (E): C 177.030 177.030 178.629 -1.599 RESID 15 (E): CA 57.920 57.920 58.938 -1.018 RESID 15 (E): CB 27.420 27.420 29.896 -2.476 RESID 15 (E): H 8.110 8.110 8.205 -0.095 RESID 16 (A): N 119.580 119.580 121.076 -1.496 RESID 16 (A): HA 4.343 4.343 4.260 0.083 RESID 16 (A): C 178.570 178.570 176.875 1.695 RESID 16 (A): CA 52.650 52.650 52.940 -0.289 RESID 16 (A): CB 18.080 18.080 16.962 1.118 RESID 16 (A): H 7.457 7.457 8.056 -0.599 RESID 17 (Q): N 118.840 118.840 113.792 5.048 RESID 17 (Q): HA 4.431 4.431 4.448 -0.017 RESID 17 (Q): C 176.160 176.160 176.267 -0.107 RESID 17 (Q): CA 54.630 54.630 55.604 -0.974 RESID 17 (Q): CB 26.380 26.380 29.261 -2.881 RESID 17 (Q): H 7.642 7.642 8.194 -0.552 RESID 18 (Q): N 120.730 120.730 121.026 -0.296 RESID 18 (Q): HA 4.017 4.017 3.954 0.063 RESID 18 (Q): C 177.480 177.480 177.479 0.001 RESID 18 (Q): CA 58.290 58.290 59.534 -1.244 RESID 18 (Q): CB 28.120 28.120 28.789 -0.669 RESID 18 (Q): H 7.975 7.975 7.720 0.255 RESID 19 (H): N 117.470 117.470 117.686 -0.216 RESID 19 (H): HA 4.674 4.674 4.386 0.288 RESID 19 (H): C 176.330 176.330 177.266 -0.936 RESID 19 (H): CA 56.960 56.960 59.338 -2.378 RESID 19 (H): CB 27.420 27.420 29.238 -1.818 RESID 19 (H): H 8.697 8.697 8.611 0.086 RESID 20 (L): N 120.410 120.410 121.087 -0.677 RESID 20 (L): HA 4.050 4.050 4.137 -0.087 RESID 20 (L): C 179.680 179.680 178.384 1.296 RESID 20 (L): CA 57.740 57.740 57.468 0.273 RESID 20 (L): CB 40.830 40.830 41.747 -0.917 RESID 20 (L): H 8.026 8.026 7.993 0.033 RESID 21 (L): N 121.930 121.930 119.339 2.591 RESID 21 (L): HA 4.059 4.059 3.967 0.092 RESID 21 (L): C 178.540 178.540 179.345 -0.805 RESID 21 (L): CA 58.130 58.130 58.581 -0.451 RESID 21 (L): CB 40.130 40.130 40.778 -0.648 RESID 21 (L): H 8.433 8.433 7.629 0.804 RESID 22 (Q): N 118.540 118.540 117.918 0.622 RESID 22 (Q): HA 4.013 4.013 4.167 -0.154 RESID 22 (Q): C 179.430 179.430 178.665 0.765 RESID 22 (Q): CA 58.900 58.900 58.592 0.308 RESID 22 (Q): CB 27.470 27.470 28.448 -0.978 RESID 22 (Q): H 8.087 8.087 7.590 0.497 RESID 23 (L): N 120.750 120.750 120.960 -0.210 RESID 23 (L): HA 4.231 4.231 4.044 0.187 RESID 23 (L): C 178.420 178.420 178.890 -0.470 RESID 23 (L): CA 57.630 57.630 58.031 -0.401 RESID 23 (L): CB 41.290 41.290 42.151 -0.861 RESID 23 (L): H 8.013 8.013 8.513 -0.500 RESID 24 (T): N 116.790 116.790 115.674 1.116 RESID 24 (T): C 176.180 176.180 176.589 -0.409 RESID 24 (T): H 8.024 8.024 8.353 -0.329 RESID 25 (V): N 121.130 121.130 121.538 -0.408 RESID 25 (V): HA 3.575 3.575 3.926 -0.351 RESID 25 (V): C 177.600 177.600 177.682 -0.082 RESID 25 (V): CA 66.820 66.820 66.273 0.547 RESID 25 (V): CB 30.830 30.830 31.629 -0.799 RESID 25 (V): H 8.068 8.068 7.407 0.661 RESID 26 (W): N 120.520 120.520 120.410 0.110 RESID 26 (W): HA 4.180 4.180 4.755 -0.575 RESID 26 (W): C 178.700 178.700 178.536 0.164 RESID 26 (W): CA 61.430 61.430 60.465 0.965 RESID 26 (W): CB 27.740 27.740 29.030 -1.290 RESID 26 (W): H 7.983 7.983 8.989 -1.006 RESID 27 (G): N 107.880 107.880 108.280 -0.400 RESID 27 (G): C 174.990 174.990 175.827 -0.837 RESID 27 (G): CA 47.240 47.240 47.014 0.226 RESID 27 (G): H 8.846 8.846 8.490 0.356 RESID 28 (I): N 122.330 122.330 117.541 4.789 RESID 28 (I): HA 3.612 3.612 3.951 -0.339 RESID 28 (I): C 178.030 178.030 177.251 0.779 RESID 28 (I): CA 64.860 64.860 63.976 0.884 RESID 28 (I): CB 36.510 36.510 37.535 -1.025 RESID 28 (I): H 8.427 8.427 7.566 0.861 RESID 29 (K): N 119.850 119.850 121.362 -1.512 RESID 29 (K): HA 4.022 4.022 3.975 0.047 RESID 29 (K): C 180.050 180.050 178.694 1.356 RESID 29 (K): CA 59.270 59.270 59.208 0.062 RESID 29 (K): CB 30.680 30.680 31.992 -1.312 RESID 29 (K): H 7.993 7.993 7.459 0.534 RESID 30 (Q): N 118.870 118.870 118.332 0.538 RESID 30 (Q): HA 3.840 3.840 4.049 -0.209 RESID 30 (Q): C 178.750 178.750 178.527 0.223 RESID 30 (Q): CA 57.160 57.160 58.489 -1.329 RESID 30 (Q): CB 26.860 26.860 28.409 -1.549 RESID 30 (Q): H 7.800 7.800 7.800 0.000 RESID 31 (L): N 120.220 120.220 120.003 0.217 RESID 31 (L): HA 3.966 3.966 4.225 -0.259 RESID 31 (L): C 179.300 179.300 178.933 0.367 RESID 31 (L): CA 57.210 57.210 57.810 -0.600 RESID 31 (L): CB 40.660 40.660 41.849 -1.190 RESID 31 (L): H 7.873 7.873 7.535 0.338 RESID 32 (Q): N 118.830 118.830 119.900 -1.070 RESID 32 (Q): HA 3.943 3.943 3.915 0.028 RESID 32 (Q): C 177.910 177.910 178.345 -0.435 RESID 32 (Q): CA 58.220 58.220 58.790 -0.570 RESID 32 (Q): CB 28.020 28.020 28.531 -0.511 RESID 32 (Q): H 8.216 8.216 7.985 0.231 RESID 33 (A): N 121.340 121.340 119.224 2.116 RESID 33 (A): HA 4.185 4.185 4.169 0.016 RESID 33 (A): C 179.050 179.050 177.662 1.388 RESID 33 (A): CA 53.460 53.460 53.100 0.360 RESID 33 (A): CB 17.720 17.720 18.393 -0.673 RESID 33 (A): H 7.647 7.647 7.747 -0.100 RESID 34 (R): N 117.580 117.580 118.926 -1.346 RESID 34 (R): HA 4.306 4.306 4.143 0.163 RESID 34 (R): C 176.800 176.800 176.961 -0.161 RESID 34 (R): CA 56.230 56.230 57.200 -0.970 RESID 34 (R): CB 29.650 29.650 30.562 -0.912 RESID 34 (R): H 7.612 7.612 7.965 -0.353 RESID 35 (S): N 114.960 114.960 114.329 0.631 RESID 35 (S): HA 4.343 4.343 4.480 -0.137 RESID 35 (S): C 175.290 175.290 175.474 -0.184 RESID 35 (S): CA 58.930 58.930 57.913 1.017 RESID 35 (S): CB 63.370 63.370 64.189 -0.819 RESID 35 (S): H 7.827 7.827 7.603 0.224 RESID 36 (G): N 110.340 110.340 109.537 0.803 RESID 36 (G): C 174.840 174.840 173.921 0.919 RESID 36 (G): CA 45.340 45.340 44.451 0.889 RESID 36 (G): H 8.132 8.132 8.504 -0.372 RESID 37 (G): N 108.880 108.880 107.151 1.729 RESID 37 (G): C 174.400 174.400 174.706 -0.306 RESID 37 (G): CA 44.970 44.970 44.470 0.500 RESID 37 (G): H 8.190 8.190 7.440 0.750 RESID 38 (R): N 120.630 120.630 121.563 -0.933 RESID 38 (R): HA 4.315 4.315 4.570 -0.255 RESID 38 (R): C 176.900 176.900 175.991 0.909 RESID 38 (R): CA 56.050 56.050 55.748 0.302 RESID 38 (R): CB 29.750 29.750 30.224 -0.474 RESID 38 (R): H 8.118 8.118 8.543 -0.425 RESID 39 (G): N 109.360 109.360 108.735 0.625 RESID 39 (G): C 174.690 174.690 173.870 0.820 RESID 39 (G): CA 45.120 45.120 44.774 0.346 RESID 39 (G): H 8.374 8.374 8.173 0.201 RESID 40 (G): N 109.060 109.060 107.950 1.110 RESID 40 (G): C 174.680 174.680 174.032 0.648 RESID 40 (G): CA 45.080 45.080 44.746 0.334 RESID 40 (G): H 7.995 7.995 8.439 -0.444 RESID 41 (W): N 121.260 121.260 127.367 -6.107 RESID 41 (W): HA 4.399 4.399 4.723 -0.324 RESID 41 (W): C 177.300 177.300 176.392 0.908 RESID 41 (W): CA 58.580 58.580 57.449 1.131 RESID 41 (W): CB 28.690 28.690 30.732 -2.042 RESID 41 (W): H 8.176 8.176 8.964 -0.788 RESID 42 (M): N 118.570 118.570 120.141 -1.571 RESID 42 (M): HA 4.185 4.185 4.263 -0.078 RESID 42 (M): C 177.930 177.930 178.419 -0.489 RESID 42 (M): CA 57.460 57.460 58.873 -1.413 RESID 42 (M): CB 30.920 30.920 32.255 -1.335 RESID 42 (M): H 8.120 8.120 8.311 -0.191 RESID 43 (E): N 119.600 119.600 118.755 0.845 RESID 43 (E): HA 4.199 4.199 3.947 0.252 RESID 43 (E): C 177.980 177.980 178.705 -0.725 RESID 43 (E): CA 57.520 57.520 60.025 -2.505 RESID 43 (E): CB 27.560 27.560 28.889 -1.329 RESID 43 (E): H 7.834 7.834 8.750 -0.916 RESID 44 (W): N 120.890 120.890 117.124 3.766 RESID 44 (W): HA 4.492 4.492 4.404 0.088 RESID 44 (W): C 177.480 177.480 177.607 -0.127 RESID 44 (W): CA 58.960 58.960 58.913 0.046 RESID 44 (W): CB 28.420 28.420 28.471 -0.051 RESID 44 (W): H 7.824 7.824 8.502 -0.678 RESID 45 (D): N 118.210 118.210 117.916 0.294 RESID 45 (D): HA 4.352 4.352 4.633 -0.281 RESID 45 (D): C 177.070 177.070 176.966 0.104 RESID 45 (D): CA 55.950 55.950 55.973 -0.023 RESID 45 (D): CB 38.260 38.260 40.501 -2.241 RESID 45 (D): H 8.325 8.325 7.989 0.336 RESID 46 (R): N 119.510 119.510 119.840 -0.330 RESID 46 (R): HA 4.101 4.101 4.362 -0.261 RESID 46 (R): C 178.410 178.410 177.982 0.428 RESID 46 (R): CA 58.440 58.440 58.164 0.276 RESID 46 (R): CB 29.190 29.190 31.313 -2.123 RESID 46 (R): H 7.860 7.860 8.133 -0.273 RESID 47 (E): N 118.470 118.470 120.933 -2.463 RESID 47 (E): HA 4.287 4.287 4.164 0.123 RESID 47 (E): C 178.170 178.170 178.637 -0.467 RESID 47 (E): CA 57.810 57.810 59.138 -1.328 RESID 47 (E): CB 27.720 27.720 29.487 -1.767 RESID 47 (E): H 7.874 7.874 7.653 0.221 RESID 48 (I): N 118.800 118.800 115.165 3.635 RESID 48 (I): HA 3.929 3.929 3.799 0.130 RESID 48 (I): C 178.060 178.060 177.322 0.738 RESID 48 (I): CA 64.030 64.030 64.046 -0.016 RESID 48 (I): CB 36.990 36.990 37.429 -0.439 RESID 48 (I): H 8.199 8.199 7.604 0.595 RESID 49 (N): N 119.580 119.580 119.041 0.539 RESID 49 (N): HA 4.599 4.599 4.706 -0.107 RESID 49 (N): C 177.110 177.110 177.746 -0.636 RESID 49 (N): CA 55.700 55.700 55.176 0.524 RESID 49 (N): CB 38.080 38.080 38.208 -0.128 RESID 49 (N): H 8.085 8.085 8.050 0.035 RESID 50 (N): N 118.690 118.690 120.984 -2.294 RESID 50 (N): HA 4.534 4.534 4.455 0.079 RESID 50 (N): C 177.120 177.120 176.978 0.142 RESID 50 (N): CA 55.060 55.060 56.467 -1.407 RESID 50 (N): CB 37.680 37.680 38.530 -0.850 RESID 50 (N): H 8.020 8.020 8.145 -0.125 RESID 51 (Y): N 118.430 118.430 117.923 0.507 RESID 51 (Y): HA 4.534 4.534 4.497 0.037 RESID 51 (Y): C 177.480 177.480 176.187 1.293 RESID 51 (Y): CA 60.430 60.430 59.916 0.514 RESID 51 (Y): CB 37.710 37.710 38.784 -1.074 RESID 51 (Y): H 8.106 8.106 7.732 0.374 RESID 52 (T): N 114.470 114.470 115.327 -0.857 RESID 52 (T): HA 3.943 3.943 4.264 -0.321 RESID 52 (T): C 176.970 176.970 176.055 0.915 RESID 52 (T): CA 66.220 66.220 65.415 0.805 RESID 52 (T): CB 67.580 67.580 69.081 -1.501 RESID 52 (T): H 8.247 8.247 8.014 0.234 RESID 53 (S): N 118.260 118.260 118.386 -0.126 RESID 53 (S): HA 4.338 4.338 4.476 -0.138 RESID 53 (S): C 176.990 176.990 175.846 1.144 RESID 53 (S): CA 61.300 61.300 60.927 0.373 RESID 53 (S): CB 62.020 62.020 63.070 -1.050 RESID 53 (S): H 8.064 8.064 7.763 0.301 RESID 54 (L): N 123.950 123.950 122.670 1.280 RESID 54 (L): HA 4.250 4.250 4.078 0.172 RESID 54 (L): C 179.060 179.060 177.399 1.661 RESID 54 (L): CA 57.690 57.690 57.766 -0.076 RESID 54 (L): CB 40.990 40.990 42.124 -1.134 RESID 54 (L): H 7.631 7.631 7.363 0.268 RESID 55 (I): N 118.770 118.770 116.037 2.733 RESID 55 (I): HA 3.719 3.719 3.893 -0.174 RESID 55 (I): C 177.570 177.570 176.852 0.718 RESID 55 (I): CA 64.520 64.520 62.069 2.451 RESID 55 (I): CB 36.460 36.460 37.889 -1.429 RESID 55 (I): H 8.051 8.051 7.512 0.539 RESID 56 (H): N 117.770 117.770 120.418 -2.648 RESID 56 (H): HA 4.255 4.255 4.457 -0.202 RESID 56 (H): C 176.790 176.790 177.199 -0.409 RESID 56 (H): CA 59.090 59.090 58.938 0.152 RESID 56 (H): CB 27.600 27.600 29.725 -2.125 RESID 56 (H): H 8.339 8.339 7.764 0.575 RESID 57 (S): N 115.350 115.350 114.983 0.367 RESID 57 (S): HA 4.245 4.245 4.287 -0.042 RESID 57 (S): C 175.990 175.990 175.930 0.060 RESID 57 (S): CA 61.580 61.580 61.080 0.500 RESID 57 (S): CB 62.280 62.280 62.984 -0.704 RESID 57 (S): H 8.137 8.137 7.838 0.299 RESID 58 (L): N 122.540 122.540 123.072 -0.532 RESID 58 (L): HA 4.162 4.162 4.134 0.028 RESID 58 (L): C 178.930 178.930 177.742 1.188 RESID 58 (L): CA 57.290 57.290 57.159 0.131 RESID 58 (L): CB 41.190 41.190 42.128 -0.938 RESID 58 (L): H 7.914 7.914 7.495 0.419 RESID 59 (I): N 118.010 118.010 118.604 -0.594 RESID 59 (I): HA 3.789 3.789 3.595 0.194 RESID 59 (I): C 178.120 178.120 177.602 0.518 RESID 59 (I): CA 63.830 63.830 65.804 -1.974 RESID 59 (I): CB 37.150 37.150 37.895 -0.745 RESID 59 (I): H 7.921 7.921 7.501 0.420 RESID 60 (E): N 119.640 119.640 119.048 0.592 RESID 60 (E): HA 4.134 4.134 3.822 0.312 RESID 60 (E): C 177.950 177.950 177.740 0.210 RESID 60 (E): CA 57.560 57.560 59.204 -1.644 RESID 60 (E): CB 27.710 27.710 29.426 -1.716 RESID 60 (E): H 7.925 7.925 7.681 0.244 RESID 61 (E): N 118.990 118.990 116.480 2.510 RESID 61 (E): HA 4.245 4.245 4.246 -0.001 RESID 61 (E): C 177.450 177.450 177.697 -0.247 RESID 61 (E): CA 57.100 57.100 58.026 -0.926 RESID 61 (E): CB 27.620 27.620 29.751 -2.131 RESID 61 (E): H 8.048 8.048 7.597 0.451 RESID 62 (S): N 115.260 115.260 114.791 0.469 RESID 62 (S): HA 4.324 4.324 4.414 -0.090 RESID 62 (S): C 174.940 174.940 174.729 0.211 RESID 62 (S): CA 59.620 59.620 60.380 -0.760 RESID 62 (S): CB 63.130 63.130 63.809 -0.679 RESID 62 (S): H 7.893 7.893 7.418 0.475 RESID 63 (Q): N 120.400 120.400 120.774 -0.374 RESID 63 (Q): C 176.070 176.070 175.067 1.003 RESID 63 (Q): CA 55.790 55.790 55.393 0.397 RESID 63 (Q): CB 28.700 28.700 28.119 0.581 RESID 63 (Q): H 7.824 7.824 8.059 -0.235 RESID 64 (N): N 119.180 119.180 123.311 -4.131 RESID 64 (N): HA 4.695 4.695 4.816 -0.121 RESID 64 (N): C 175.300 175.300 174.977 0.323 RESID 64 (N): CA 53.280 53.280 52.799 0.481 RESID 64 (N): CB 38.340 38.340 39.951 -1.611 RESID 64 (N): H 8.059 8.059 8.270 -0.211 RESID 65 (Q): N 120.740 120.740 122.240 -1.500 RESID 65 (Q): HA 4.320 4.320 4.636 -0.316 RESID 65 (Q): C 175.890 175.890 174.795 1.095 RESID 65 (Q): CA 55.700 55.700 55.368 0.332 RESID 65 (Q): CB 28.530 28.530 30.430 -1.900 RESID 65 (Q): H 8.144 8.144 8.544 -0.400 RESID 66 (Q): N 121.070 121.070 122.179 -1.109 RESID 66 (Q): HA 4.320 4.320 4.384 -0.064 RESID 66 (Q): C 175.840 175.840 175.255 0.585 RESID 66 (Q): CA 55.610 55.610 56.168 -0.558 RESID 66 (Q): CB 28.670 28.670 30.318 -1.648 RESID 66 (Q): H 8.199 8.199 8.712 -0.513 RESID 67 (E): N 122.320 122.320 121.388 0.932 RESID 67 (E): C 175.200 175.200 175.401 -0.201 RESID 67 (E): CA 55.650 55.650 56.459 -0.809 RESID 67 (E): CB 28.410 28.410 30.191 -1.781 RESID 67 (E): H 8.194 8.194 8.494 -0.300 N HA C CA CB H RESID 3 (I): -1.898 -0.004 -0.132 0.541 -1.168 -0.471 RESID 4 (V): 0.716 0.012 -0.494 -1.426 -0.586 0.065 RESID 5 (Q): 1.426 0.337 -0.934 -2.880 0.158 -0.623 RESID 6 (Q): 1.532 0.413 -1.930 -2.769 -0.083 -0.264 RESID 7 (Q): 1.614 0.165 -2.573 -1.850 -0.245 0.263 RESID 8 (N): 0.691 -0.147 -1.412 -0.543 -0.028 -0.394 RESID 9 (N): -0.434 ----- -0.480 -0.550 -0.723 -0.310 RESID 10 (L): 1.013 0.081 -0.117 -0.487 -1.253 -0.189 RESID 11 (L): 0.742 -0.012 -0.042 0.405 -1.764 0.590 RESID 12 (R): -0.342 -0.093 0.407 -0.148 -1.153 0.175 RESID 13 (A): -0.796 0.084 0.995 -0.278 -0.770 -0.791 RESID 14 (I): -0.095 0.026 -0.404 -0.686 -1.101 0.419 RESID 15 (E): -0.830 -0.457 -1.599 -1.018 -2.476 -0.095 RESID 16 (A): -1.496 0.083 1.695 -0.289 1.118 -0.599 RESID 17 (Q): 5.048 -0.017 -0.107 -0.974 -2.881 -0.552 RESID 18 (Q): -0.296 0.063 0.001 -1.244 -0.669 0.255 RESID 19 (H): -0.216 0.288 -0.936 -2.378 -1.818 0.086 RESID 20 (L): -0.677 -0.087 1.296 0.273 -0.917 0.033 RESID 21 (L): 2.591 0.092 -0.805 -0.451 -0.648 0.804 RESID 22 (Q): 0.622 -0.154 0.765 0.308 -0.978 0.497 RESID 23 (L): -0.210 0.187 -0.470 -0.401 -0.861 -0.500 RESID 24 (T): 1.116 ----- -0.409 ----- ----- -0.329 RESID 25 (V): -0.408 -0.351 -0.082 0.547 -0.799 0.661 RESID 26 (W): 0.110 -0.575 0.164 0.965 -1.290 -1.006 RESID 27 (G): -0.400 ----- -0.837 0.226 ----- 0.356 RESID 28 (I): 4.789 -0.339 0.779 0.884 -1.025 0.861 RESID 29 (K): -1.512 0.047 1.356 0.062 -1.312 0.534 RESID 30 (Q): 0.538 -0.209 0.223 -1.329 -1.549 0.000 RESID 31 (L): 0.217 -0.259 0.367 -0.600 -1.190 0.338 RESID 32 (Q): -1.070 0.028 -0.435 -0.570 -0.511 0.231 RESID 33 (A): 2.116 0.016 1.388 0.360 -0.673 -0.100 RESID 34 (R): -1.346 0.163 -0.161 -0.970 -0.912 -0.353 RESID 35 (S): 0.631 -0.137 -0.184 1.017 -0.819 0.224 RESID 36 (G): 0.803 ----- 0.919 0.889 ----- -0.372 RESID 37 (G): 1.729 ----- -0.306 0.500 ----- 0.750 RESID 38 (R): -0.933 -0.255 0.909 0.302 -0.474 -0.425 RESID 39 (G): 0.625 ----- 0.820 0.346 ----- 0.201 RESID 40 (G): 1.110 ----- 0.648 0.334 ----- -0.444 RESID 41 (W): -6.107 -0.324 0.908 1.131 -2.042 -0.788 RESID 42 (M): -1.571 -0.078 -0.489 -1.413 -1.335 -0.191 RESID 43 (E): 0.845 0.252 -0.725 -2.505 -1.329 -0.916 RESID 44 (W): 3.766 0.088 -0.127 0.046 -0.051 -0.678 RESID 45 (D): 0.294 -0.281 0.104 -0.023 -2.241 0.336 RESID 46 (R): -0.330 -0.261 0.428 0.276 -2.123 -0.273 RESID 47 (E): -2.463 0.123 -0.467 -1.328 -1.767 0.221 RESID 48 (I): 3.635 0.130 0.738 -0.016 -0.439 0.595 RESID 49 (N): 0.539 -0.107 -0.636 0.524 -0.128 0.035 RESID 50 (N): -2.294 0.079 0.142 -1.407 -0.850 -0.125 RESID 51 (Y): 0.507 0.037 1.293 0.514 -1.074 0.374 RESID 52 (T): -0.857 -0.321 0.915 0.805 -1.501 0.234 RESID 53 (S): -0.126 -0.138 1.144 0.373 -1.050 0.301 RESID 54 (L): 1.280 0.172 1.661 -0.076 -1.134 0.268 RESID 55 (I): 2.733 -0.174 0.718 2.451 -1.429 0.539 RESID 56 (H): -2.648 -0.202 -0.409 0.152 -2.125 0.575 RESID 57 (S): 0.367 -0.042 0.060 0.500 -0.704 0.299 RESID 58 (L): -0.532 0.028 1.188 0.131 -0.938 0.419 RESID 59 (I): -0.594 0.194 0.518 -1.974 -0.745 0.420 RESID 60 (E): 0.592 0.312 0.210 -1.644 -1.716 0.244 RESID 61 (E): 2.510 -0.001 -0.247 -0.926 -2.131 0.451 RESID 62 (S): 0.469 -0.090 0.211 -0.760 -0.679 0.475 RESID 63 (Q): -0.374 ----- 1.003 0.397 0.581 -0.235 RESID 64 (N): -4.131 -0.121 0.323 0.481 -1.611 -0.211 RESID 65 (Q): -1.500 -0.316 1.095 0.332 -1.900 -0.400 RESID 66 (Q): -1.109 -0.064 0.585 -0.558 -1.648 -0.513 RESID 67 (E): 0.932 ----- -0.201 -0.809 -1.781 -0.300 DATA CS_STAT_INFO N RMS: 1.818 ppm Count: 66 Average Difference: -0.149 +/- 1.825 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 56 Average Difference: 0.038 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 66 Average Difference: -0.130 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 65 Average Difference: 0.293 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 59 Average Difference: 1.073 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 66 Average Difference: -0.016 +/- 0.455 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.961 -1.071 RESID 2 (G): C 174.890 174.890 174.173 0.717 RESID 2 (G): CA 45.550 45.550 44.950 0.600 RESID 2 (G): H 8.294 8.294 7.897 0.397 RESID 3 (I): N 120.800 120.800 121.058 -0.258 RESID 3 (I): HA 4.032 4.032 3.898 0.134 RESID 3 (I): C 176.740 176.740 177.422 -0.682 RESID 3 (I): CA 62.240 62.240 62.577 -0.337 RESID 3 (I): CB 37.460 37.460 38.615 -1.155 RESID 3 (I): H 7.861 7.861 8.270 -0.409 RESID 4 (V): N 121.090 121.090 119.684 1.406 RESID 4 (V): HA 3.883 3.883 3.846 0.037 RESID 4 (V): C 176.990 176.990 177.414 -0.424 RESID 4 (V): CA 63.620 63.620 65.135 -1.515 RESID 4 (V): CB 31.170 31.170 31.617 -0.447 RESID 4 (V): H 7.857 7.857 7.807 0.050 RESID 5 (Q): N 121.380 121.380 120.139 1.241 RESID 5 (Q): HA 4.235 4.235 3.891 0.344 RESID 5 (Q): C 176.960 176.960 177.916 -0.956 RESID 5 (Q): CA 56.750 56.750 59.492 -2.742 RESID 5 (Q): CB 28.250 28.250 28.094 0.156 RESID 5 (Q): H 8.051 8.051 8.622 -0.571 RESID 6 (Q): N 119.480 119.480 118.095 1.385 RESID 6 (Q): HA 4.368 4.368 3.943 0.425 RESID 6 (Q): C 176.720 176.720 178.633 -1.913 RESID 6 (Q): CA 56.120 56.120 58.947 -2.827 RESID 6 (Q): CB 28.220 28.220 28.357 -0.137 RESID 6 (Q): H 8.018 8.018 7.781 0.237 RESID 7 (Q): N 120.360 120.360 118.983 1.377 RESID 7 (Q): HA 4.189 4.189 3.976 0.213 RESID 7 (Q): C 176.180 176.180 178.791 -2.611 RESID 7 (Q): CA 56.850 56.850 58.766 -1.916 RESID 7 (Q): CB 28.080 28.080 28.295 -0.215 RESID 7 (Q): H 8.151 8.151 7.930 0.221 RESID 8 (N): N 119.230 119.230 118.331 0.899 RESID 8 (N): HA 4.452 4.452 4.540 -0.088 RESID 8 (N): C 176.300 176.300 177.757 -1.457 RESID 8 (N): CA 54.800 54.800 55.499 -0.699 RESID 8 (N): CB 38.200 38.200 38.166 0.034 RESID 8 (N): H 8.256 8.256 8.638 -0.382 RESID 9 (N): N 119.840 119.840 120.220 -0.380 RESID 9 (N): C 177.150 177.150 177.655 -0.505 RESID 9 (N): CA 54.940 54.940 55.498 -0.558 RESID 9 (N): CB 37.680 37.680 38.230 -0.550 RESID 9 (N): H 8.319 8.319 8.557 -0.238 RESID 10 (L): N 122.900 122.900 121.138 1.762 RESID 10 (L): HA 4.134 4.134 4.021 0.113 RESID 10 (L): C 178.050 178.050 178.279 -0.229 RESID 10 (L): CA 57.690 57.690 58.154 -0.465 RESID 10 (L): CB 40.760 40.760 42.044 -1.284 RESID 10 (L): H 8.194 8.194 8.498 -0.304 RESID 11 (L): N 118.800 118.800 117.972 0.828 RESID 11 (L): HA 4.008 4.008 4.099 -0.091 RESID 11 (L): C 178.830 178.830 178.590 0.240 RESID 11 (L): CA 57.670 57.670 56.740 0.930 RESID 11 (L): CB 40.230 40.230 42.067 -1.837 RESID 11 (L): H 8.030 8.030 7.389 0.641 RESID 12 (R): N 117.710 117.710 118.869 -1.159 RESID 12 (R): HA 4.013 4.013 4.025 -0.012 RESID 12 (R): C 178.840 178.840 178.679 0.161 RESID 12 (R): CA 58.620 58.620 59.067 -0.447 RESID 12 (R): CB 29.050 29.050 30.193 -1.143 RESID 12 (R): H 7.845 7.845 7.592 0.253 RESID 13 (A): N 121.870 121.870 122.983 -1.113 RESID 13 (A): HA 4.194 4.194 4.101 0.093 RESID 13 (A): C 180.040 180.040 179.241 0.799 RESID 13 (A): CA 54.480 54.480 54.958 -0.478 RESID 13 (A): CB 17.500 17.500 18.216 -0.716 RESID 13 (A): H 7.681 7.681 8.518 -0.837 RESID 14 (I): N 118.010 118.010 118.544 -0.534 RESID 14 (I): HA 3.733 3.733 3.688 0.045 RESID 14 (I): C 177.760 177.760 178.311 -0.551 RESID 14 (I): CA 64.340 64.340 64.903 -0.562 RESID 14 (I): CB 37.200 37.200 38.088 -0.888 RESID 14 (I): H 7.975 7.975 7.606 0.369 RESID 15 (E): N 117.430 117.430 117.757 -0.327 RESID 15 (E): HA 3.952 3.952 4.383 -0.431 RESID 15 (E): C 177.030 177.030 177.940 -0.910 RESID 15 (E): CA 57.920 57.920 58.949 -1.029 RESID 15 (E): CB 27.420 27.420 29.866 -2.446 RESID 15 (E): H 8.110 8.110 8.110 -0.000 RESID 16 (A): N 119.580 119.580 119.555 0.025 RESID 16 (A): HA 4.343 4.343 4.308 0.035 RESID 16 (A): C 178.570 178.570 176.984 1.586 RESID 16 (A): CA 52.650 52.650 52.756 -0.106 RESID 16 (A): CB 18.080 18.080 17.122 0.958 RESID 16 (A): H 7.457 7.457 7.777 -0.320 RESID 17 (Q): N 118.840 118.840 113.870 4.970 RESID 17 (Q): HA 4.431 4.431 4.453 -0.022 RESID 17 (Q): C 176.160 176.160 176.328 -0.168 RESID 17 (Q): CA 54.630 54.630 55.623 -0.993 RESID 17 (Q): CB 26.380 26.380 29.335 -2.955 RESID 17 (Q): H 7.642 7.642 8.125 -0.483 RESID 18 (Q): N 120.730 120.730 120.843 -0.113 RESID 18 (Q): HA 4.017 4.017 3.972 0.045 RESID 18 (Q): C 177.480 177.480 177.352 0.128 RESID 18 (Q): CA 58.290 58.290 59.332 -1.042 RESID 18 (Q): CB 28.120 28.120 28.757 -0.637 RESID 18 (Q): H 7.975 7.975 7.607 0.368 RESID 19 (H): N 117.470 117.470 118.447 -0.977 RESID 19 (H): HA 4.674 4.674 4.402 0.272 RESID 19 (H): C 176.330 176.330 177.500 -1.170 RESID 19 (H): CA 56.960 56.960 59.374 -2.414 RESID 19 (H): CB 27.420 27.420 29.575 -2.155 RESID 19 (H): H 8.697 8.697 8.452 0.245 RESID 20 (L): N 120.410 120.410 122.028 -1.618 RESID 20 (L): HA 4.050 4.050 4.149 -0.099 RESID 20 (L): C 179.680 179.680 178.175 1.505 RESID 20 (L): CA 57.740 57.740 57.478 0.262 RESID 20 (L): CB 40.830 40.830 41.221 -0.391 RESID 20 (L): H 8.026 8.026 8.306 -0.280 RESID 21 (L): N 121.930 121.930 119.296 2.634 RESID 21 (L): HA 4.059 4.059 3.970 0.089 RESID 21 (L): C 178.540 178.540 179.419 -0.879 RESID 21 (L): CA 58.130 58.130 58.491 -0.361 RESID 21 (L): CB 40.130 40.130 40.851 -0.721 RESID 21 (L): H 8.433 8.433 7.647 0.786 RESID 22 (Q): N 118.540 118.540 117.741 0.799 RESID 22 (Q): HA 4.013 4.013 4.205 -0.192 RESID 22 (Q): C 179.430 179.430 178.684 0.746 RESID 22 (Q): CA 58.900 58.900 58.369 0.531 RESID 22 (Q): CB 27.470 27.470 28.594 -1.124 RESID 22 (Q): H 8.087 8.087 7.620 0.467 RESID 23 (L): N 120.750 120.750 121.363 -0.613 RESID 23 (L): HA 4.231 4.231 4.086 0.145 RESID 23 (L): C 178.420 178.420 178.730 -0.310 RESID 23 (L): CA 57.630 57.630 57.947 -0.317 RESID 23 (L): CB 41.290 41.290 42.209 -0.918 RESID 23 (L): H 8.013 8.013 8.331 -0.318 RESID 24 (T): N 116.790 116.790 115.816 0.974 RESID 24 (T): C 176.180 176.180 176.633 -0.453 RESID 24 (T): H 8.024 8.024 8.570 -0.546 RESID 25 (V): N 121.130 121.130 121.256 -0.126 RESID 25 (V): HA 3.575 3.575 3.892 -0.317 RESID 25 (V): C 177.600 177.600 177.747 -0.147 RESID 25 (V): CA 66.820 66.820 66.523 0.297 RESID 25 (V): CB 30.830 30.830 31.616 -0.786 RESID 25 (V): H 8.068 8.068 7.444 0.624 RESID 26 (W): N 120.520 120.520 120.275 0.245 RESID 26 (W): HA 4.180 4.180 4.689 -0.509 RESID 26 (W): C 178.700 178.700 178.700 0.000 RESID 26 (W): CA 61.430 61.430 60.633 0.797 RESID 26 (W): CB 27.740 27.740 28.817 -1.077 RESID 26 (W): H 7.983 7.983 8.677 -0.694 RESID 27 (G): N 107.880 107.880 108.363 -0.483 RESID 27 (G): C 174.990 174.990 175.796 -0.806 RESID 27 (G): CA 47.240 47.240 47.007 0.233 RESID 27 (G): H 8.846 8.846 8.586 0.260 RESID 28 (I): N 122.330 122.330 117.771 4.559 RESID 28 (I): HA 3.612 3.612 3.948 -0.336 RESID 28 (I): C 178.030 178.030 177.271 0.759 RESID 28 (I): CA 64.860 64.860 64.001 0.859 RESID 28 (I): CB 36.510 36.510 37.512 -1.002 RESID 28 (I): H 8.427 8.427 7.616 0.811 RESID 29 (K): N 119.850 119.850 121.332 -1.482 RESID 29 (K): HA 4.022 4.022 3.935 0.087 RESID 29 (K): C 180.050 180.050 178.780 1.270 RESID 29 (K): CA 59.270 59.270 59.375 -0.105 RESID 29 (K): CB 30.680 30.680 31.953 -1.273 RESID 29 (K): H 7.993 7.993 7.514 0.479 RESID 30 (Q): N 118.870 118.870 118.163 0.707 RESID 30 (Q): HA 3.840 3.840 4.057 -0.217 RESID 30 (Q): C 178.750 178.750 178.554 0.196 RESID 30 (Q): CA 57.160 57.160 58.387 -1.227 RESID 30 (Q): CB 26.860 26.860 28.405 -1.545 RESID 30 (Q): H 7.800 7.800 7.730 0.070 RESID 31 (L): N 120.220 120.220 120.361 -0.141 RESID 31 (L): HA 3.966 3.966 4.188 -0.222 RESID 31 (L): C 179.300 179.300 178.927 0.373 RESID 31 (L): CA 57.210 57.210 57.801 -0.591 RESID 31 (L): CB 40.660 40.660 41.819 -1.159 RESID 31 (L): H 7.873 7.873 7.426 0.447 RESID 32 (Q): N 118.830 118.830 119.707 -0.877 RESID 32 (Q): HA 3.943 3.943 3.896 0.047 RESID 32 (Q): C 177.910 177.910 178.349 -0.439 RESID 32 (Q): CA 58.220 58.220 58.955 -0.735 RESID 32 (Q): CB 28.020 28.020 28.593 -0.573 RESID 32 (Q): H 8.216 8.216 8.170 0.046 RESID 33 (A): N 121.340 121.340 119.239 2.101 RESID 33 (A): HA 4.185 4.185 4.143 0.042 RESID 33 (A): C 179.050 179.050 177.801 1.249 RESID 33 (A): CA 53.460 53.460 53.310 0.150 RESID 33 (A): CB 17.720 17.720 18.384 -0.664 RESID 33 (A): H 7.647 7.647 7.662 -0.015 RESID 34 (R): N 117.580 117.580 118.834 -1.254 RESID 34 (R): HA 4.306 4.306 4.152 0.154 RESID 34 (R): C 176.800 176.800 176.900 -0.100 RESID 34 (R): CA 56.230 56.230 57.213 -0.983 RESID 34 (R): CB 29.650 29.650 30.613 -0.963 RESID 34 (R): H 7.612 7.612 8.027 -0.415 RESID 35 (S): N 114.960 114.960 113.818 1.142 RESID 35 (S): HA 4.343 4.343 4.528 -0.185 RESID 35 (S): C 175.290 175.290 175.610 -0.320 RESID 35 (S): CA 58.930 58.930 57.582 1.348 RESID 35 (S): CB 63.370 63.370 64.428 -1.058 RESID 35 (S): H 7.827 7.827 7.647 0.180 RESID 36 (G): N 110.340 110.340 109.718 0.622 RESID 36 (G): C 174.840 174.840 174.007 0.833 RESID 36 (G): CA 45.340 45.340 44.307 1.033 RESID 36 (G): H 8.132 8.132 8.591 -0.459 RESID 37 (G): N 108.880 108.880 107.138 1.742 RESID 37 (G): C 174.400 174.400 174.706 -0.306 RESID 37 (G): CA 44.970 44.970 44.511 0.459 RESID 37 (G): H 8.190 8.190 7.497 0.693 RESID 38 (R): N 120.630 120.630 121.876 -1.246 RESID 38 (R): HA 4.315 4.315 4.513 -0.198 RESID 38 (R): C 176.900 176.900 175.800 1.100 RESID 38 (R): CA 56.050 56.050 55.739 0.311 RESID 38 (R): CB 29.750 29.750 29.589 0.161 RESID 38 (R): H 8.118 8.118 8.503 -0.385 RESID 39 (G): N 109.360 109.360 109.016 0.344 RESID 39 (G): C 174.690 174.690 173.818 0.872 RESID 39 (G): CA 45.120 45.120 44.784 0.336 RESID 39 (G): H 8.374 8.374 8.260 0.114 RESID 40 (G): N 109.060 109.060 107.736 1.324 RESID 40 (G): C 174.680 174.680 174.026 0.654 RESID 40 (G): CA 45.080 45.080 44.837 0.243 RESID 40 (G): H 7.995 7.995 8.430 -0.435 RESID 41 (W): N 121.260 121.260 127.298 -6.038 RESID 41 (W): HA 4.399 4.399 4.762 -0.363 RESID 41 (W): C 177.300 177.300 176.322 0.978 RESID 41 (W): CA 58.580 58.580 57.380 1.200 RESID 41 (W): CB 28.690 28.690 30.860 -2.170 RESID 41 (W): H 8.176 8.176 8.957 -0.781 RESID 42 (M): N 118.570 118.570 120.443 -1.873 RESID 42 (M): HA 4.185 4.185 4.248 -0.063 RESID 42 (M): C 177.930 177.930 178.369 -0.439 RESID 42 (M): CA 57.460 57.460 58.655 -1.195 RESID 42 (M): CB 30.920 30.920 32.254 -1.334 RESID 42 (M): H 8.120 8.120 8.324 -0.204 RESID 43 (E): N 119.600 119.600 118.783 0.817 RESID 43 (E): HA 4.199 4.199 3.944 0.255 RESID 43 (E): C 177.980 177.980 178.711 -0.731 RESID 43 (E): CA 57.520 57.520 60.023 -2.503 RESID 43 (E): CB 27.560 27.560 28.864 -1.304 RESID 43 (E): H 7.834 7.834 8.789 -0.955 RESID 44 (W): N 120.890 120.890 117.300 3.590 RESID 44 (W): HA 4.492 4.492 4.387 0.105 RESID 44 (W): C 177.480 177.480 177.725 -0.245 RESID 44 (W): CA 58.960 58.960 58.985 -0.025 RESID 44 (W): CB 28.420 28.420 28.520 -0.100 RESID 44 (W): H 7.824 7.824 8.492 -0.668 RESID 45 (D): N 118.210 118.210 117.765 0.445 RESID 45 (D): HA 4.352 4.352 4.642 -0.290 RESID 45 (D): C 177.070 177.070 176.984 0.086 RESID 45 (D): CA 55.950 55.950 56.046 -0.096 RESID 45 (D): CB 38.260 38.260 40.580 -2.320 RESID 45 (D): H 8.325 8.325 7.939 0.386 RESID 46 (R): N 119.510 119.510 119.848 -0.338 RESID 46 (R): HA 4.101 4.101 4.369 -0.268 RESID 46 (R): C 178.410 178.410 178.003 0.407 RESID 46 (R): CA 58.440 58.440 58.211 0.229 RESID 46 (R): CB 29.190 29.190 31.316 -2.126 RESID 46 (R): H 7.860 7.860 8.235 -0.375 RESID 47 (E): N 118.470 118.470 120.908 -2.438 RESID 47 (E): HA 4.287 4.287 4.175 0.112 RESID 47 (E): C 178.170 178.170 178.638 -0.468 RESID 47 (E): CA 57.810 57.810 59.137 -1.327 RESID 47 (E): CB 27.720 27.720 29.498 -1.778 RESID 47 (E): H 7.874 7.874 7.611 0.263 RESID 48 (I): N 118.800 118.800 115.143 3.657 RESID 48 (I): HA 3.929 3.929 3.808 0.121 RESID 48 (I): C 178.060 178.060 177.311 0.749 RESID 48 (I): CA 64.030 64.030 64.000 0.030 RESID 48 (I): CB 36.990 36.990 37.433 -0.443 RESID 48 (I): H 8.199 8.199 7.599 0.600 RESID 49 (N): N 119.580 119.580 118.965 0.615 RESID 49 (N): HA 4.599 4.599 4.681 -0.083 RESID 49 (N): C 177.110 177.110 177.068 0.042 RESID 49 (N): CA 55.700 55.700 55.531 0.169 RESID 49 (N): CB 38.080 38.080 38.186 -0.106 RESID 49 (N): H 8.085 8.085 8.001 0.084 RESID 50 (N): N 118.690 118.690 120.102 -1.412 RESID 50 (N): HA 4.534 4.534 4.428 0.106 RESID 50 (N): C 177.120 177.120 177.339 -0.219 RESID 50 (N): CA 55.060 55.060 56.488 -1.428 RESID 50 (N): CB 37.680 37.680 38.565 -0.885 RESID 50 (N): H 8.020 8.020 8.062 -0.042 RESID 51 (Y): N 118.430 118.430 117.966 0.464 RESID 51 (Y): HA 4.534 4.534 4.463 0.071 RESID 51 (Y): C 177.480 177.480 176.218 1.262 RESID 51 (Y): CA 60.430 60.430 60.076 0.354 RESID 51 (Y): CB 37.710 37.710 38.730 -1.020 RESID 51 (Y): H 8.106 8.106 7.737 0.369 RESID 52 (T): N 114.470 114.470 115.114 -0.644 RESID 52 (T): HA 3.943 3.943 4.282 -0.339 RESID 52 (T): C 176.970 176.970 176.072 0.898 RESID 52 (T): CA 66.220 66.220 65.400 0.820 RESID 52 (T): CB 67.580 67.580 69.107 -1.527 RESID 52 (T): H 8.247 8.247 7.969 0.278 RESID 53 (S): N 118.260 118.260 118.519 -0.259 RESID 53 (S): HA 4.338 4.338 4.476 -0.138 RESID 53 (S): C 176.990 176.990 175.890 1.100 RESID 53 (S): CA 61.300 61.300 61.045 0.255 RESID 53 (S): CB 62.020 62.020 63.056 -1.036 RESID 53 (S): H 8.064 8.064 7.764 0.300 RESID 54 (L): N 123.950 123.950 122.812 1.138 RESID 54 (L): HA 4.250 4.250 4.076 0.174 RESID 54 (L): C 179.060 179.060 177.560 1.500 RESID 54 (L): CA 57.690 57.690 57.858 -0.168 RESID 54 (L): CB 40.990 40.990 42.129 -1.139 RESID 54 (L): H 7.631 7.631 7.405 0.226 RESID 55 (I): N 118.770 118.770 116.249 2.521 RESID 55 (I): HA 3.719 3.719 3.852 -0.133 RESID 55 (I): C 177.570 177.570 176.771 0.799 RESID 55 (I): CA 64.520 64.520 62.125 2.395 RESID 55 (I): CB 36.460 36.460 37.776 -1.317 RESID 55 (I): H 8.051 8.051 7.520 0.531 RESID 56 (H): N 117.770 117.770 120.315 -2.545 RESID 56 (H): HA 4.255 4.255 4.441 -0.186 RESID 56 (H): C 176.790 176.790 177.140 -0.350 RESID 56 (H): CA 59.090 59.090 58.867 0.223 RESID 56 (H): CB 27.600 27.600 29.779 -2.179 RESID 56 (H): H 8.339 8.339 7.720 0.619 RESID 57 (S): N 115.350 115.350 115.208 0.142 RESID 57 (S): HA 4.245 4.245 4.223 0.022 RESID 57 (S): C 175.990 175.990 175.999 -0.009 RESID 57 (S): CA 61.580 61.580 61.799 -0.219 RESID 57 (S): CB 62.280 62.280 63.055 -0.775 RESID 57 (S): H 8.137 8.137 7.913 0.224 RESID 58 (L): N 122.540 122.540 123.084 -0.544 RESID 58 (L): HA 4.162 4.162 4.132 0.030 RESID 58 (L): C 178.930 178.930 177.985 0.945 RESID 58 (L): CA 57.290 57.290 57.204 0.086 RESID 58 (L): CB 41.190 41.190 41.987 -0.797 RESID 58 (L): H 7.914 7.914 7.534 0.380 RESID 59 (I): N 118.010 118.010 119.057 -1.047 RESID 59 (I): HA 3.789 3.789 3.614 0.175 RESID 59 (I): C 178.120 178.120 177.462 0.658 RESID 59 (I): CA 63.830 63.830 65.647 -1.817 RESID 59 (I): CB 37.150 37.150 37.856 -0.706 RESID 59 (I): H 7.921 7.921 7.250 0.671 RESID 60 (E): N 119.640 119.640 120.083 -0.443 RESID 60 (E): HA 4.134 4.134 3.810 0.324 RESID 60 (E): C 177.950 177.950 178.065 -0.115 RESID 60 (E): CA 57.560 57.560 59.392 -1.832 RESID 60 (E): CB 27.710 27.710 29.508 -1.798 RESID 60 (E): H 7.925 7.925 7.744 0.181 RESID 61 (E): N 118.990 118.990 116.880 2.110 RESID 61 (E): HA 4.245 4.245 4.188 0.057 RESID 61 (E): C 177.450 177.450 177.991 -0.541 RESID 61 (E): CA 57.100 57.100 58.354 -1.254 RESID 61 (E): CB 27.620 27.620 29.744 -2.124 RESID 61 (E): H 8.048 8.048 7.676 0.372 RESID 62 (S): N 115.260 115.260 114.766 0.494 RESID 62 (S): HA 4.324 4.324 4.412 -0.088 RESID 62 (S): C 174.940 174.940 174.754 0.186 RESID 62 (S): CA 59.620 59.620 60.604 -0.984 RESID 62 (S): CB 63.130 63.130 63.861 -0.731 RESID 62 (S): H 7.893 7.893 7.551 0.342 RESID 63 (Q): N 120.400 120.400 121.390 -0.990 RESID 63 (Q): C 176.070 176.070 174.906 1.164 RESID 63 (Q): CA 55.790 55.790 55.171 0.619 RESID 63 (Q): CB 28.700 28.700 27.752 0.948 RESID 63 (Q): H 7.824 7.824 8.305 -0.481 RESID 64 (N): N 119.180 119.180 122.785 -3.605 RESID 64 (N): HA 4.695 4.695 4.861 -0.166 RESID 64 (N): C 175.300 175.300 175.028 0.272 RESID 64 (N): CA 53.280 53.280 52.746 0.534 RESID 64 (N): CB 38.340 38.340 40.104 -1.764 RESID 64 (N): H 8.059 8.059 8.111 -0.052 RESID 65 (Q): N 120.740 120.740 122.387 -1.647 RESID 65 (Q): HA 4.320 4.320 4.624 -0.304 RESID 65 (Q): C 175.890 175.890 174.813 1.077 RESID 65 (Q): CA 55.700 55.700 55.403 0.297 RESID 65 (Q): CB 28.530 28.530 30.234 -1.704 RESID 65 (Q): H 8.144 8.144 8.551 -0.407 RESID 66 (Q): N 121.070 121.070 123.089 -2.019 RESID 66 (Q): HA 4.320 4.320 4.406 -0.086 RESID 66 (Q): C 175.840 175.840 175.400 0.440 RESID 66 (Q): CA 55.610 55.610 56.158 -0.548 RESID 66 (Q): CB 28.670 28.670 30.341 -1.671 RESID 66 (Q): H 8.199 8.199 8.733 -0.534 RESID 67 (E): N 122.320 122.320 121.335 0.985 RESID 67 (E): C 175.200 175.200 175.367 -0.167 RESID 67 (E): CA 55.650 55.650 56.428 -0.778 RESID 67 (E): CB 28.410 28.410 30.177 -1.767 RESID 67 (E): H 8.194 8.194 8.481 -0.287 N HA C CA CB H RESID 3 (I): -0.258 0.134 -0.682 -0.337 -1.155 -0.409 RESID 4 (V): 1.406 0.037 -0.424 -1.515 -0.447 0.050 RESID 5 (Q): 1.241 0.344 -0.956 -2.742 0.156 -0.571 RESID 6 (Q): 1.385 0.425 -1.913 -2.827 -0.137 0.237 RESID 7 (Q): 1.377 0.213 -2.611 -1.916 -0.215 0.221 RESID 8 (N): 0.899 -0.088 -1.457 -0.699 0.034 -0.382 RESID 9 (N): -0.380 ----- -0.505 -0.558 -0.550 -0.238 RESID 10 (L): 1.762 0.113 -0.229 -0.465 -1.284 -0.304 RESID 11 (L): 0.828 -0.091 0.240 0.930 -1.837 0.641 RESID 12 (R): -1.159 -0.012 0.161 -0.447 -1.143 0.253 RESID 13 (A): -1.113 0.093 0.799 -0.478 -0.716 -0.837 RESID 14 (I): -0.534 0.045 -0.551 -0.562 -0.888 0.369 RESID 15 (E): -0.327 -0.431 -0.910 -1.029 -2.446 -0.000 RESID 16 (A): 0.025 0.035 1.586 -0.106 0.958 -0.320 RESID 17 (Q): 4.970 -0.022 -0.168 -0.993 -2.955 -0.483 RESID 18 (Q): -0.113 0.045 0.128 -1.042 -0.637 0.368 RESID 19 (H): -0.977 0.272 -1.170 -2.414 -2.155 0.245 RESID 20 (L): -1.618 -0.099 1.505 0.262 -0.391 -0.280 RESID 21 (L): 2.634 0.089 -0.879 -0.361 -0.721 0.786 RESID 22 (Q): 0.799 -0.192 0.746 0.531 -1.124 0.467 RESID 23 (L): -0.613 0.145 -0.310 -0.317 -0.918 -0.318 RESID 24 (T): 0.974 ----- -0.453 ----- ----- -0.546 RESID 25 (V): -0.126 -0.317 -0.147 0.297 -0.786 0.624 RESID 26 (W): 0.245 -0.509 0.000 0.797 -1.077 -0.694 RESID 27 (G): -0.483 ----- -0.806 0.233 ----- 0.260 RESID 28 (I): 4.559 -0.336 0.759 0.859 -1.002 0.811 RESID 29 (K): -1.482 0.087 1.270 -0.105 -1.273 0.479 RESID 30 (Q): 0.707 -0.217 0.196 -1.227 -1.545 0.070 RESID 31 (L): -0.141 -0.222 0.373 -0.591 -1.159 0.447 RESID 32 (Q): -0.877 0.047 -0.439 -0.735 -0.573 0.046 RESID 33 (A): 2.101 0.042 1.249 0.150 -0.664 -0.015 RESID 34 (R): -1.254 0.154 -0.100 -0.983 -0.963 -0.415 RESID 35 (S): 1.142 -0.185 -0.320 1.348 -1.058 0.180 RESID 36 (G): 0.622 ----- 0.833 1.033 ----- -0.459 RESID 37 (G): 1.742 ----- -0.306 0.459 ----- 0.693 RESID 38 (R): -1.246 -0.198 1.100 0.311 0.161 -0.385 RESID 39 (G): 0.344 ----- 0.872 0.336 ----- 0.114 RESID 40 (G): 1.324 ----- 0.654 0.243 ----- -0.435 RESID 41 (W): -6.038 -0.363 0.978 1.200 -2.170 -0.781 RESID 42 (M): -1.873 -0.063 -0.439 -1.195 -1.334 -0.204 RESID 43 (E): 0.817 0.255 -0.731 -2.503 -1.304 -0.955 RESID 44 (W): 3.590 0.105 -0.245 -0.025 -0.100 -0.668 RESID 45 (D): 0.445 -0.290 0.086 -0.096 -2.320 0.386 RESID 46 (R): -0.338 -0.268 0.407 0.229 -2.126 -0.375 RESID 47 (E): -2.438 0.112 -0.468 -1.327 -1.778 0.263 RESID 48 (I): 3.657 0.121 0.749 0.030 -0.443 0.600 RESID 49 (N): 0.615 -0.083 0.042 0.169 -0.106 0.084 RESID 50 (N): -1.412 0.106 -0.219 -1.428 -0.885 -0.042 RESID 51 (Y): 0.464 0.071 1.262 0.354 -1.020 0.369 RESID 52 (T): -0.644 -0.339 0.898 0.820 -1.527 0.278 RESID 53 (S): -0.259 -0.138 1.100 0.255 -1.036 0.300 RESID 54 (L): 1.138 0.174 1.500 -0.168 -1.139 0.226 RESID 55 (I): 2.521 -0.133 0.799 2.395 -1.317 0.531 RESID 56 (H): -2.545 -0.186 -0.350 0.223 -2.179 0.619 RESID 57 (S): 0.142 0.022 -0.009 -0.219 -0.775 0.224 RESID 58 (L): -0.544 0.030 0.945 0.086 -0.797 0.380 RESID 59 (I): -1.047 0.175 0.658 -1.817 -0.706 0.671 RESID 60 (E): -0.443 0.324 -0.115 -1.832 -1.798 0.181 RESID 61 (E): 2.110 0.057 -0.541 -1.254 -2.124 0.372 RESID 62 (S): 0.494 -0.088 0.186 -0.984 -0.731 0.342 RESID 63 (Q): -0.990 ----- 1.164 0.619 0.948 -0.481 RESID 64 (N): -3.605 -0.166 0.272 0.534 -1.764 -0.052 RESID 65 (Q): -1.647 -0.304 1.077 0.297 -1.704 -0.407 RESID 66 (Q): -2.019 -0.086 0.440 -0.548 -1.671 -0.534 RESID 67 (E): 0.985 ----- -0.167 -0.778 -1.767 -0.287 DATA CS_STAT_INFO N RMS: 1.786 ppm Count: 66 Average Difference: -0.128 +/- 1.795 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 56 Average Difference: 0.028 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 66 Average Difference: -0.108 +/- 0.840 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 65 Average Difference: 0.323 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.310 ppm Count: 59 Average Difference: 1.054 +/- 0.785 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 66 Average Difference: -0.026 +/- 0.446 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.446 -0.556 RESID 2 (G): C 174.890 174.890 173.799 1.091 RESID 2 (G): CA 45.550 45.550 44.885 0.665 RESID 2 (G): H 8.294 8.294 7.871 0.423 RESID 3 (I): N 120.800 120.800 121.682 -0.882 RESID 3 (I): HA 4.032 4.032 4.094 -0.062 RESID 3 (I): C 176.740 176.740 177.286 -0.546 RESID 3 (I): CA 62.240 62.240 61.768 0.472 RESID 3 (I): CB 37.460 37.460 39.036 -1.576 RESID 3 (I): H 7.861 7.861 8.275 -0.414 RESID 4 (V): N 121.090 121.090 120.748 0.342 RESID 4 (V): HA 3.883 3.883 3.808 0.075 RESID 4 (V): C 176.990 176.990 177.600 -0.610 RESID 4 (V): CA 63.620 63.620 65.738 -2.118 RESID 4 (V): CB 31.170 31.170 31.706 -0.536 RESID 4 (V): H 7.857 7.857 7.869 -0.012 RESID 5 (Q): N 121.380 121.380 119.619 1.761 RESID 5 (Q): HA 4.235 4.235 3.893 0.342 RESID 5 (Q): C 176.960 176.960 177.875 -0.915 RESID 5 (Q): CA 56.750 56.750 59.856 -3.107 RESID 5 (Q): CB 28.250 28.250 28.121 0.129 RESID 5 (Q): H 8.051 8.051 8.697 -0.646 RESID 6 (Q): N 119.480 119.480 117.883 1.597 RESID 6 (Q): HA 4.368 4.368 3.917 0.451 RESID 6 (Q): C 176.720 176.720 178.732 -2.012 RESID 6 (Q): CA 56.120 56.120 58.880 -2.760 RESID 6 (Q): CB 28.220 28.220 28.322 -0.102 RESID 6 (Q): H 8.018 8.018 8.280 -0.262 RESID 7 (Q): N 120.360 120.360 118.539 1.821 RESID 7 (Q): HA 4.189 4.189 4.029 0.160 RESID 7 (Q): C 176.180 176.180 178.689 -2.509 RESID 7 (Q): CA 56.850 56.850 58.690 -1.840 RESID 7 (Q): CB 28.080 28.080 28.429 -0.349 RESID 7 (Q): H 8.151 8.151 7.640 0.511 RESID 8 (N): N 119.230 119.230 118.804 0.426 RESID 8 (N): HA 4.452 4.452 4.502 -0.050 RESID 8 (N): C 176.300 176.300 177.742 -1.442 RESID 8 (N): CA 54.800 54.800 55.647 -0.847 RESID 8 (N): CB 38.200 38.200 38.113 0.087 RESID 8 (N): H 8.256 8.256 8.762 -0.506 RESID 9 (N): N 119.840 119.840 119.349 0.491 RESID 9 (N): C 177.150 177.150 177.633 -0.483 RESID 9 (N): CA 54.940 54.940 55.193 -0.253 RESID 9 (N): CB 37.680 37.680 38.348 -0.668 RESID 9 (N): H 8.319 8.319 8.809 -0.490 RESID 10 (L): N 122.900 122.900 121.290 1.610 RESID 10 (L): HA 4.134 4.134 4.042 0.092 RESID 10 (L): C 178.050 178.050 178.024 0.026 RESID 10 (L): CA 57.690 57.690 58.027 -0.337 RESID 10 (L): CB 40.760 40.760 42.083 -1.323 RESID 10 (L): H 8.194 8.194 7.641 0.553 RESID 11 (L): N 118.800 118.800 117.839 0.961 RESID 11 (L): HA 4.008 4.008 3.979 0.029 RESID 11 (L): C 178.830 178.830 179.355 -0.525 RESID 11 (L): CA 57.670 57.670 57.645 0.025 RESID 11 (L): CB 40.230 40.230 41.963 -1.733 RESID 11 (L): H 8.030 8.030 7.536 0.494 RESID 12 (R): N 117.710 117.710 118.391 -0.681 RESID 12 (R): HA 4.013 4.013 4.032 -0.019 RESID 12 (R): C 178.840 178.840 178.263 0.577 RESID 12 (R): CA 58.620 58.620 59.121 -0.501 RESID 12 (R): CB 29.050 29.050 29.941 -0.891 RESID 12 (R): H 7.845 7.845 7.677 0.168 RESID 13 (A): N 121.870 121.870 121.144 0.726 RESID 13 (A): HA 4.194 4.194 4.139 0.055 RESID 13 (A): C 180.040 180.040 178.734 1.306 RESID 13 (A): CA 54.480 54.480 54.422 0.058 RESID 13 (A): CB 17.500 17.500 18.305 -0.805 RESID 13 (A): H 7.681 7.681 7.989 -0.308 RESID 14 (I): N 118.010 118.010 117.868 0.142 RESID 14 (I): HA 3.733 3.733 3.799 -0.066 RESID 14 (I): C 177.760 177.760 177.850 -0.090 RESID 14 (I): CA 64.340 64.340 64.554 -0.214 RESID 14 (I): CB 37.200 37.200 38.443 -1.243 RESID 14 (I): H 7.975 7.975 7.518 0.457 RESID 15 (E): N 117.430 117.430 118.150 -0.720 RESID 15 (E): HA 3.952 3.952 4.454 -0.502 RESID 15 (E): C 177.030 177.030 178.564 -1.534 RESID 15 (E): CA 57.920 57.920 58.637 -0.717 RESID 15 (E): CB 27.420 27.420 30.023 -2.603 RESID 15 (E): H 8.110 8.110 8.086 0.024 RESID 16 (A): N 119.580 119.580 121.561 -1.981 RESID 16 (A): HA 4.343 4.343 4.228 0.115 RESID 16 (A): C 178.570 178.570 176.826 1.744 RESID 16 (A): CA 52.650 52.650 53.045 -0.395 RESID 16 (A): CB 18.080 18.080 16.870 1.210 RESID 16 (A): H 7.457 7.457 8.077 -0.620 RESID 17 (Q): N 118.840 118.840 113.956 4.884 RESID 17 (Q): HA 4.431 4.431 4.465 -0.034 RESID 17 (Q): C 176.160 176.160 176.175 -0.015 RESID 17 (Q): CA 54.630 54.630 55.552 -0.922 RESID 17 (Q): CB 26.380 26.380 29.140 -2.760 RESID 17 (Q): H 7.642 7.642 8.286 -0.644 RESID 18 (Q): N 120.730 120.730 120.874 -0.144 RESID 18 (Q): HA 4.017 4.017 3.938 0.079 RESID 18 (Q): C 177.480 177.480 177.286 0.194 RESID 18 (Q): CA 58.290 58.290 59.395 -1.105 RESID 18 (Q): CB 28.120 28.120 28.721 -0.601 RESID 18 (Q): H 7.975 7.975 7.623 0.352 RESID 19 (H): N 117.470 117.470 118.696 -1.226 RESID 19 (H): HA 4.674 4.674 4.384 0.290 RESID 19 (H): C 176.330 176.330 177.456 -1.126 RESID 19 (H): CA 56.960 56.960 59.503 -2.543 RESID 19 (H): CB 27.420 27.420 29.435 -2.015 RESID 19 (H): H 8.697 8.697 8.418 0.279 RESID 20 (L): N 120.410 120.410 121.538 -1.128 RESID 20 (L): HA 4.050 4.050 4.102 -0.052 RESID 20 (L): C 179.680 179.680 178.271 1.409 RESID 20 (L): CA 57.740 57.740 57.609 0.131 RESID 20 (L): CB 40.830 40.830 40.998 -0.168 RESID 20 (L): H 8.026 8.026 8.396 -0.370 RESID 21 (L): N 121.930 121.930 119.842 2.088 RESID 21 (L): HA 4.059 4.059 3.939 0.120 RESID 21 (L): C 178.540 178.540 179.165 -0.625 RESID 21 (L): CA 58.130 58.130 58.746 -0.616 RESID 21 (L): CB 40.130 40.130 40.656 -0.526 RESID 21 (L): H 8.433 8.433 7.550 0.883 RESID 22 (Q): N 118.540 118.540 117.773 0.767 RESID 22 (Q): HA 4.013 4.013 4.105 -0.092 RESID 22 (Q): C 179.430 179.430 178.734 0.696 RESID 22 (Q): CA 58.900 58.900 59.027 -0.127 RESID 22 (Q): CB 27.470 27.470 28.186 -0.716 RESID 22 (Q): H 8.087 8.087 7.801 0.286 RESID 23 (L): N 120.750 120.750 120.509 0.241 RESID 23 (L): HA 4.231 4.231 4.049 0.182 RESID 23 (L): C 178.420 178.420 179.014 -0.594 RESID 23 (L): CA 57.630 57.630 58.119 -0.489 RESID 23 (L): CB 41.290 41.290 42.107 -0.817 RESID 23 (L): H 8.013 8.013 8.844 -0.831 RESID 24 (T): N 116.790 116.790 115.492 1.298 RESID 24 (T): C 176.180 176.180 176.632 -0.452 RESID 24 (T): H 8.024 8.024 8.000 0.024 RESID 25 (V): N 121.130 121.130 121.763 -0.633 RESID 25 (V): HA 3.575 3.575 3.971 -0.396 RESID 25 (V): C 177.600 177.600 177.611 -0.011 RESID 25 (V): CA 66.820 66.820 66.197 0.623 RESID 25 (V): CB 30.830 30.830 31.720 -0.890 RESID 25 (V): H 8.068 8.068 7.519 0.549 RESID 26 (W): N 120.520 120.520 120.579 -0.059 RESID 26 (W): HA 4.180 4.180 4.754 -0.574 RESID 26 (W): C 178.700 178.700 178.483 0.217 RESID 26 (W): CA 61.430 61.430 60.605 0.826 RESID 26 (W): CB 27.740 27.740 29.179 -1.439 RESID 26 (W): H 7.983 7.983 9.258 -1.274 RESID 27 (G): N 107.880 107.880 107.685 0.195 RESID 27 (G): C 174.990 174.990 175.844 -0.854 RESID 27 (G): CA 47.240 47.240 47.123 0.117 RESID 27 (G): H 8.846 8.846 8.681 0.165 RESID 28 (I): N 122.330 122.330 117.197 5.133 RESID 28 (I): HA 3.612 3.612 3.979 -0.367 RESID 28 (I): C 178.030 178.030 177.179 0.851 RESID 28 (I): CA 64.860 64.860 63.799 1.061 RESID 28 (I): CB 36.510 36.510 37.551 -1.041 RESID 28 (I): H 8.427 8.427 7.406 1.021 RESID 29 (K): N 119.850 119.850 121.486 -1.636 RESID 29 (K): HA 4.022 4.022 3.973 0.049 RESID 29 (K): C 180.050 180.050 178.683 1.367 RESID 29 (K): CA 59.270 59.270 59.246 0.024 RESID 29 (K): CB 30.680 30.680 31.979 -1.299 RESID 29 (K): H 7.993 7.993 7.523 0.470 RESID 30 (Q): N 118.870 118.870 118.216 0.654 RESID 30 (Q): HA 3.840 3.840 4.054 -0.214 RESID 30 (Q): C 178.750 178.750 178.740 0.010 RESID 30 (Q): CA 57.160 57.160 58.522 -1.361 RESID 30 (Q): CB 26.860 26.860 28.453 -1.593 RESID 30 (Q): H 7.800 7.800 7.776 0.024 RESID 31 (L): N 120.220 120.220 120.170 0.050 RESID 31 (L): HA 3.966 3.966 4.169 -0.203 RESID 31 (L): C 179.300 179.300 178.811 0.489 RESID 31 (L): CA 57.210 57.210 57.807 -0.597 RESID 31 (L): CB 40.660 40.660 41.802 -1.142 RESID 31 (L): H 7.873 7.873 7.574 0.299 RESID 32 (Q): N 118.830 118.830 119.727 -0.897 RESID 32 (Q): HA 3.943 3.943 3.872 0.071 RESID 32 (Q): C 177.910 177.910 178.330 -0.420 RESID 32 (Q): CA 58.220 58.220 58.932 -0.712 RESID 32 (Q): CB 28.020 28.020 28.512 -0.491 RESID 32 (Q): H 8.216 8.216 7.942 0.274 RESID 33 (A): N 121.340 121.340 118.821 2.519 RESID 33 (A): HA 4.185 4.185 4.173 0.012 RESID 33 (A): C 179.050 179.050 178.055 0.995 RESID 33 (A): CA 53.460 53.460 53.416 0.044 RESID 33 (A): CB 17.720 17.720 18.343 -0.623 RESID 33 (A): H 7.647 7.647 7.618 0.029 RESID 34 (R): N 117.580 117.580 118.227 -0.647 RESID 34 (R): HA 4.306 4.306 4.135 0.171 RESID 34 (R): C 176.800 176.800 176.748 0.052 RESID 34 (R): CA 56.230 56.230 57.316 -1.086 RESID 34 (R): CB 29.650 29.650 30.499 -0.849 RESID 34 (R): H 7.612 7.612 8.038 -0.426 RESID 35 (S): N 114.960 114.960 113.387 1.573 RESID 35 (S): HA 4.343 4.343 4.516 -0.173 RESID 35 (S): C 175.290 175.290 175.759 -0.469 RESID 35 (S): CA 58.930 58.930 57.772 1.159 RESID 35 (S): CB 63.370 63.370 64.624 -1.254 RESID 35 (S): H 7.827 7.827 7.566 0.261 RESID 36 (G): N 110.340 110.340 110.410 -0.070 RESID 36 (G): C 174.840 174.840 174.044 0.796 RESID 36 (G): CA 45.340 45.340 44.230 1.109 RESID 36 (G): H 8.132 8.132 8.667 -0.535 RESID 37 (G): N 108.880 108.880 106.961 1.919 RESID 37 (G): C 174.400 174.400 174.508 -0.108 RESID 37 (G): CA 44.970 44.970 44.425 0.546 RESID 37 (G): H 8.190 8.190 7.475 0.715 RESID 38 (R): N 120.630 120.630 121.804 -1.174 RESID 38 (R): HA 4.315 4.315 4.534 -0.219 RESID 38 (R): C 176.900 176.900 175.887 1.013 RESID 38 (R): CA 56.050 56.050 55.714 0.336 RESID 38 (R): CB 29.750 29.750 29.736 0.014 RESID 38 (R): H 8.118 8.118 8.460 -0.342 RESID 39 (G): N 109.360 109.360 108.680 0.680 RESID 39 (G): C 174.690 174.690 173.881 0.809 RESID 39 (G): CA 45.120 45.120 44.571 0.549 RESID 39 (G): H 8.374 8.374 8.174 0.200 RESID 40 (G): N 109.060 109.060 107.627 1.433 RESID 40 (G): C 174.680 174.680 174.085 0.595 RESID 40 (G): CA 45.080 45.080 44.953 0.127 RESID 40 (G): H 7.995 7.995 8.369 -0.374 RESID 41 (W): N 121.260 121.260 126.704 -5.444 RESID 41 (W): HA 4.399 4.399 4.781 -0.382 RESID 41 (W): C 177.300 177.300 175.662 1.638 RESID 41 (W): CA 58.580 58.580 57.409 1.171 RESID 41 (W): CB 28.690 28.690 30.502 -1.812 RESID 41 (W): H 8.176 8.176 8.974 -0.798 RESID 42 (M): N 118.570 118.570 120.747 -2.177 RESID 42 (M): HA 4.185 4.185 4.559 -0.374 RESID 42 (M): C 177.930 177.930 178.323 -0.393 RESID 42 (M): CA 57.460 57.460 58.339 -0.879 RESID 42 (M): CB 30.920 30.920 32.426 -1.506 RESID 42 (M): H 8.120 8.120 7.965 0.155 RESID 43 (E): N 119.600 119.600 119.224 0.376 RESID 43 (E): HA 4.199 4.199 3.969 0.230 RESID 43 (E): C 177.980 177.980 178.979 -0.999 RESID 43 (E): CA 57.520 57.520 60.339 -2.819 RESID 43 (E): CB 27.560 27.560 28.981 -1.421 RESID 43 (E): H 7.834 7.834 8.927 -1.093 RESID 44 (W): N 120.890 120.890 116.699 4.191 RESID 44 (W): HA 4.492 4.492 4.531 -0.039 RESID 44 (W): C 177.480 177.480 177.526 -0.046 RESID 44 (W): CA 58.960 58.960 58.000 0.960 RESID 44 (W): CB 28.420 28.420 28.414 0.006 RESID 44 (W): H 7.824 7.824 8.391 -0.567 RESID 45 (D): N 118.210 118.210 118.884 -0.674 RESID 45 (D): HA 4.352 4.352 4.662 -0.310 RESID 45 (D): C 177.070 177.070 176.971 0.099 RESID 45 (D): CA 55.950 55.950 56.285 -0.335 RESID 45 (D): CB 38.260 38.260 40.639 -2.379 RESID 45 (D): H 8.325 8.325 8.711 -0.386 RESID 46 (R): N 119.510 119.510 119.710 -0.200 RESID 46 (R): HA 4.101 4.101 4.364 -0.263 RESID 46 (R): C 178.410 178.410 177.956 0.454 RESID 46 (R): CA 58.440 58.440 58.178 0.262 RESID 46 (R): CB 29.190 29.190 31.305 -2.115 RESID 46 (R): H 7.860 7.860 7.704 0.156 RESID 47 (E): N 118.470 118.470 120.836 -2.366 RESID 47 (E): HA 4.287 4.287 4.170 0.117 RESID 47 (E): C 178.170 178.170 178.611 -0.441 RESID 47 (E): CA 57.810 57.810 59.104 -1.294 RESID 47 (E): CB 27.720 27.720 29.481 -1.761 RESID 47 (E): H 7.874 7.874 7.746 0.128 RESID 48 (I): N 118.800 118.800 115.134 3.666 RESID 48 (I): HA 3.929 3.929 3.797 0.132 RESID 48 (I): C 178.060 178.060 177.301 0.759 RESID 48 (I): CA 64.030 64.030 63.975 0.055 RESID 48 (I): CB 36.990 36.990 37.426 -0.436 RESID 48 (I): H 8.199 8.199 7.587 0.612 RESID 49 (N): N 119.580 119.580 118.963 0.617 RESID 49 (N): HA 4.599 4.599 4.677 -0.078 RESID 49 (N): C 177.110 177.110 177.065 0.045 RESID 49 (N): CA 55.700 55.700 55.525 0.175 RESID 49 (N): CB 38.080 38.080 38.182 -0.102 RESID 49 (N): H 8.085 8.085 7.996 0.089 RESID 50 (N): N 118.690 118.690 120.099 -1.409 RESID 50 (N): HA 4.534 4.534 4.424 0.110 RESID 50 (N): C 177.120 177.120 177.335 -0.215 RESID 50 (N): CA 55.060 55.060 56.483 -1.423 RESID 50 (N): CB 37.680 37.680 38.560 -0.880 RESID 50 (N): H 8.020 8.020 8.058 -0.038 RESID 51 (Y): N 118.430 118.430 117.965 0.465 RESID 51 (Y): HA 4.534 4.534 4.457 0.077 RESID 51 (Y): C 177.480 177.480 176.217 1.263 RESID 51 (Y): CA 60.430 60.430 60.074 0.356 RESID 51 (Y): CB 37.710 37.710 38.722 -1.012 RESID 51 (Y): H 8.106 8.106 7.731 0.375 RESID 52 (T): N 114.470 114.470 115.113 -0.643 RESID 52 (T): HA 3.943 3.943 4.282 -0.339 RESID 52 (T): C 176.970 176.970 176.069 0.901 RESID 52 (T): CA 66.220 66.220 65.399 0.821 RESID 52 (T): CB 67.580 67.580 69.105 -1.525 RESID 52 (T): H 8.247 8.247 7.966 0.281 RESID 53 (S): N 118.260 118.260 118.515 -0.255 RESID 53 (S): HA 4.338 4.338 4.473 -0.135 RESID 53 (S): C 176.990 176.990 175.888 1.102 RESID 53 (S): CA 61.300 61.300 61.034 0.266 RESID 53 (S): CB 62.020 62.020 63.056 -1.036 RESID 53 (S): H 8.064 8.064 7.759 0.305 RESID 54 (L): N 123.950 123.950 123.022 0.928 RESID 54 (L): HA 4.250 4.250 4.075 0.175 RESID 54 (L): C 179.060 179.060 177.752 1.308 RESID 54 (L): CA 57.690 57.690 57.715 -0.025 RESID 54 (L): CB 40.990 40.990 42.148 -1.158 RESID 54 (L): H 7.631 7.631 7.369 0.262 RESID 55 (I): N 118.770 118.770 116.217 2.553 RESID 55 (I): HA 3.719 3.719 3.858 -0.139 RESID 55 (I): C 177.570 177.570 176.720 0.850 RESID 55 (I): CA 64.520 64.520 62.090 2.430 RESID 55 (I): CB 36.460 36.460 37.789 -1.329 RESID 55 (I): H 8.051 8.051 7.519 0.532 RESID 56 (H): N 117.770 117.770 120.351 -2.581 RESID 56 (H): HA 4.255 4.255 4.438 -0.183 RESID 56 (H): C 176.790 176.790 177.146 -0.356 RESID 56 (H): CA 59.090 59.090 58.946 0.144 RESID 56 (H): CB 27.600 27.600 29.796 -2.196 RESID 56 (H): H 8.339 8.339 7.735 0.604 RESID 57 (S): N 115.350 115.350 115.354 -0.004 RESID 57 (S): HA 4.245 4.245 4.202 0.043 RESID 57 (S): C 175.990 175.990 175.985 0.005 RESID 57 (S): CA 61.580 61.580 62.031 -0.451 RESID 57 (S): CB 62.280 62.280 63.132 -0.852 RESID 57 (S): H 8.137 8.137 7.885 0.252 RESID 58 (L): N 122.540 122.540 123.092 -0.552 RESID 58 (L): HA 4.162 4.162 4.110 0.052 RESID 58 (L): C 178.930 178.930 178.226 0.704 RESID 58 (L): CA 57.290 57.290 57.422 -0.132 RESID 58 (L): CB 41.190 41.190 42.029 -0.839 RESID 58 (L): H 7.914 7.914 7.561 0.353 RESID 59 (I): N 118.010 118.010 118.589 -0.579 RESID 59 (I): HA 3.789 3.789 3.655 0.134 RESID 59 (I): C 178.120 178.120 177.497 0.623 RESID 59 (I): CA 63.830 63.830 65.401 -1.571 RESID 59 (I): CB 37.150 37.150 38.028 -0.878 RESID 59 (I): H 7.921 7.921 7.298 0.623 RESID 60 (E): N 119.640 119.640 120.078 -0.438 RESID 60 (E): HA 4.134 4.134 3.841 0.293 RESID 60 (E): C 177.950 177.950 178.004 -0.054 RESID 60 (E): CA 57.560 57.560 59.321 -1.761 RESID 60 (E): CB 27.710 27.710 29.572 -1.862 RESID 60 (E): H 7.925 7.925 7.796 0.129 RESID 61 (E): N 118.990 118.990 116.442 2.548 RESID 61 (E): HA 4.245 4.245 4.215 0.030 RESID 61 (E): C 177.450 177.450 177.837 -0.387 RESID 61 (E): CA 57.100 57.100 58.163 -1.063 RESID 61 (E): CB 27.620 27.620 29.804 -2.184 RESID 61 (E): H 8.048 8.048 7.842 0.206 RESID 62 (S): N 115.260 115.260 114.721 0.539 RESID 62 (S): HA 4.324 4.324 4.486 -0.162 RESID 62 (S): C 174.940 174.940 174.651 0.289 RESID 62 (S): CA 59.620 59.620 60.111 -0.491 RESID 62 (S): CB 63.130 63.130 63.945 -0.815 RESID 62 (S): H 7.893 7.893 7.491 0.402 RESID 63 (Q): N 120.400 120.400 121.592 -1.192 RESID 63 (Q): C 176.070 176.070 175.017 1.053 RESID 63 (Q): CA 55.790 55.790 55.066 0.724 RESID 63 (Q): CB 28.700 28.700 27.697 1.003 RESID 63 (Q): H 7.824 7.824 8.235 -0.411 RESID 64 (N): N 119.180 119.180 122.816 -3.636 RESID 64 (N): HA 4.695 4.695 4.836 -0.141 RESID 64 (N): C 175.300 175.300 175.041 0.259 RESID 64 (N): CA 53.280 53.280 52.828 0.452 RESID 64 (N): CB 38.340 38.340 39.974 -1.634 RESID 64 (N): H 8.059 8.059 8.103 -0.044 RESID 65 (Q): N 120.740 120.740 122.091 -1.351 RESID 65 (Q): HA 4.320 4.320 4.626 -0.306 RESID 65 (Q): C 175.890 175.890 174.768 1.122 RESID 65 (Q): CA 55.700 55.700 55.380 0.320 RESID 65 (Q): CB 28.530 28.530 30.386 -1.856 RESID 65 (Q): H 8.144 8.144 8.532 -0.388 RESID 66 (Q): N 121.070 121.070 122.637 -1.567 RESID 66 (Q): HA 4.320 4.320 4.396 -0.076 RESID 66 (Q): C 175.840 175.840 175.315 0.525 RESID 66 (Q): CA 55.610 55.610 56.174 -0.564 RESID 66 (Q): CB 28.670 28.670 30.324 -1.654 RESID 66 (Q): H 8.199 8.199 8.725 -0.526 RESID 67 (E): N 122.320 122.320 121.363 0.957 RESID 67 (E): C 175.200 175.200 175.361 -0.161 RESID 67 (E): CA 55.650 55.650 56.439 -0.789 RESID 67 (E): CB 28.410 28.410 30.172 -1.762 RESID 67 (E): H 8.194 8.194 8.488 -0.294 N HA C CA CB H RESID 3 (I): -0.882 -0.062 -0.546 0.472 -1.576 -0.414 RESID 4 (V): 0.342 0.075 -0.610 -2.118 -0.536 -0.012 RESID 5 (Q): 1.761 0.342 -0.915 -3.107 0.129 -0.646 RESID 6 (Q): 1.597 0.451 -2.012 -2.760 -0.102 -0.262 RESID 7 (Q): 1.821 0.160 -2.509 -1.840 -0.349 0.511 RESID 8 (N): 0.426 -0.050 -1.442 -0.847 0.087 -0.506 RESID 9 (N): 0.491 ----- -0.483 -0.253 -0.668 -0.490 RESID 10 (L): 1.610 0.092 0.026 -0.337 -1.323 0.553 RESID 11 (L): 0.961 0.029 -0.525 0.025 -1.733 0.494 RESID 12 (R): -0.681 -0.019 0.577 -0.501 -0.891 0.168 RESID 13 (A): 0.726 0.055 1.306 0.058 -0.805 -0.308 RESID 14 (I): 0.142 -0.066 -0.090 -0.214 -1.243 0.457 RESID 15 (E): -0.720 -0.502 -1.534 -0.717 -2.603 0.024 RESID 16 (A): -1.981 0.115 1.744 -0.395 1.210 -0.620 RESID 17 (Q): 4.884 -0.034 -0.015 -0.922 -2.760 -0.644 RESID 18 (Q): -0.144 0.079 0.194 -1.105 -0.601 0.352 RESID 19 (H): -1.226 0.290 -1.126 -2.543 -2.015 0.279 RESID 20 (L): -1.128 -0.052 1.409 0.131 -0.168 -0.370 RESID 21 (L): 2.088 0.120 -0.625 -0.616 -0.526 0.883 RESID 22 (Q): 0.767 -0.092 0.696 -0.127 -0.716 0.286 RESID 23 (L): 0.241 0.182 -0.594 -0.489 -0.817 -0.831 RESID 24 (T): 1.298 ----- -0.452 ----- ----- 0.024 RESID 25 (V): -0.633 -0.396 -0.011 0.623 -0.890 0.549 RESID 26 (W): -0.059 -0.574 0.217 0.826 -1.439 -1.274 RESID 27 (G): 0.195 ----- -0.854 0.117 ----- 0.165 RESID 28 (I): 5.133 -0.367 0.851 1.061 -1.041 1.021 RESID 29 (K): -1.636 0.049 1.367 0.024 -1.299 0.470 RESID 30 (Q): 0.654 -0.214 0.010 -1.361 -1.593 0.024 RESID 31 (L): 0.050 -0.203 0.489 -0.597 -1.142 0.299 RESID 32 (Q): -0.897 0.071 -0.420 -0.712 -0.491 0.274 RESID 33 (A): 2.519 0.012 0.995 0.044 -0.623 0.029 RESID 34 (R): -0.647 0.171 0.052 -1.086 -0.849 -0.426 RESID 35 (S): 1.573 -0.173 -0.469 1.159 -1.254 0.261 RESID 36 (G): -0.070 ----- 0.796 1.109 ----- -0.535 RESID 37 (G): 1.919 ----- -0.108 0.546 ----- 0.715 RESID 38 (R): -1.174 -0.219 1.013 0.336 0.014 -0.342 RESID 39 (G): 0.680 ----- 0.809 0.549 ----- 0.200 RESID 40 (G): 1.433 ----- 0.595 0.127 ----- -0.374 RESID 41 (W): -5.444 -0.382 1.638 1.171 -1.812 -0.798 RESID 42 (M): -2.177 -0.374 -0.393 -0.879 -1.506 0.155 RESID 43 (E): 0.376 0.230 -0.999 -2.819 -1.421 -1.093 RESID 44 (W): 4.191 -0.039 -0.046 0.960 0.006 -0.567 RESID 45 (D): -0.674 -0.310 0.099 -0.335 -2.379 -0.386 RESID 46 (R): -0.200 -0.263 0.454 0.262 -2.115 0.156 RESID 47 (E): -2.366 0.117 -0.441 -1.294 -1.761 0.128 RESID 48 (I): 3.666 0.132 0.759 0.055 -0.436 0.612 RESID 49 (N): 0.617 -0.078 0.045 0.175 -0.102 0.089 RESID 50 (N): -1.409 0.110 -0.215 -1.423 -0.880 -0.038 RESID 51 (Y): 0.465 0.077 1.263 0.356 -1.012 0.375 RESID 52 (T): -0.643 -0.339 0.901 0.821 -1.525 0.281 RESID 53 (S): -0.255 -0.135 1.102 0.266 -1.036 0.305 RESID 54 (L): 0.928 0.175 1.308 -0.025 -1.158 0.262 RESID 55 (I): 2.553 -0.139 0.850 2.430 -1.329 0.532 RESID 56 (H): -2.581 -0.183 -0.356 0.144 -2.196 0.604 RESID 57 (S): -0.004 0.043 0.005 -0.451 -0.852 0.252 RESID 58 (L): -0.552 0.052 0.704 -0.132 -0.839 0.353 RESID 59 (I): -0.579 0.134 0.623 -1.571 -0.878 0.623 RESID 60 (E): -0.438 0.293 -0.054 -1.761 -1.862 0.129 RESID 61 (E): 2.548 0.030 -0.387 -1.063 -2.184 0.206 RESID 62 (S): 0.539 -0.162 0.289 -0.491 -0.815 0.402 RESID 63 (Q): -1.192 ----- 1.053 0.724 1.003 -0.411 RESID 64 (N): -3.636 -0.141 0.259 0.452 -1.634 -0.044 RESID 65 (Q): -1.351 -0.306 1.122 0.320 -1.856 -0.388 RESID 66 (Q): -1.567 -0.076 0.525 -0.564 -1.654 -0.526 RESID 67 (E): 0.957 ----- -0.161 -0.789 -1.762 -0.294 DATA CS_STAT_INFO N RMS: 1.812 ppm Count: 66 Average Difference: -0.192 +/- 1.815 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 56 Average Difference: 0.040 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 66 Average Difference: -0.134 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 65 Average Difference: 0.311 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.324 ppm Count: 59 Average Difference: 1.061 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 66 Average Difference: -0.020 +/- 0.482 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.657 -0.767 RESID 2 (G): C 174.890 174.890 174.417 0.473 RESID 2 (G): CA 45.550 45.550 45.011 0.539 RESID 2 (G): H 8.294 8.294 7.894 0.400 RESID 3 (I): N 120.800 120.800 120.887 -0.087 RESID 3 (I): HA 4.032 4.032 3.875 0.157 RESID 3 (I): C 176.740 176.740 177.483 -0.743 RESID 3 (I): CA 62.240 62.240 62.782 -0.542 RESID 3 (I): CB 37.460 37.460 38.538 -1.078 RESID 3 (I): H 7.861 7.861 8.196 -0.335 RESID 4 (V): N 121.090 121.090 119.738 1.352 RESID 4 (V): HA 3.883 3.883 3.834 0.049 RESID 4 (V): C 176.990 176.990 177.611 -0.621 RESID 4 (V): CA 63.620 63.620 65.440 -1.820 RESID 4 (V): CB 31.170 31.170 31.656 -0.486 RESID 4 (V): H 7.857 7.857 7.816 0.041 RESID 5 (Q): N 121.380 121.380 119.943 1.437 RESID 5 (Q): HA 4.235 4.235 3.897 0.338 RESID 5 (Q): C 176.960 176.960 177.976 -1.016 RESID 5 (Q): CA 56.750 56.750 59.574 -2.824 RESID 5 (Q): CB 28.250 28.250 28.113 0.137 RESID 5 (Q): H 8.051 8.051 8.661 -0.610 RESID 6 (Q): N 119.480 119.480 117.973 1.507 RESID 6 (Q): HA 4.368 4.368 3.931 0.437 RESID 6 (Q): C 176.720 176.720 178.655 -1.935 RESID 6 (Q): CA 56.120 56.120 58.936 -2.816 RESID 6 (Q): CB 28.220 28.220 28.374 -0.154 RESID 6 (Q): H 8.018 8.018 7.723 0.295 RESID 7 (Q): N 120.360 120.360 118.536 1.824 RESID 7 (Q): HA 4.189 4.189 4.016 0.173 RESID 7 (Q): C 176.180 176.180 178.723 -2.543 RESID 7 (Q): CA 56.850 56.850 58.742 -1.892 RESID 7 (Q): CB 28.080 28.080 28.373 -0.293 RESID 7 (Q): H 8.151 8.151 7.805 0.346 RESID 8 (N): N 119.230 119.230 118.525 0.705 RESID 8 (N): HA 4.452 4.452 4.547 -0.095 RESID 8 (N): C 176.300 176.300 177.768 -1.468 RESID 8 (N): CA 54.800 54.800 55.533 -0.733 RESID 8 (N): CB 38.200 38.200 38.108 0.092 RESID 8 (N): H 8.256 8.256 8.715 -0.459 RESID 9 (N): N 119.840 119.840 119.931 -0.091 RESID 9 (N): C 177.150 177.150 177.440 -0.290 RESID 9 (N): CA 54.940 54.940 55.246 -0.306 RESID 9 (N): CB 37.680 37.680 38.476 -0.796 RESID 9 (N): H 8.319 8.319 8.529 -0.210 RESID 10 (L): N 122.900 122.900 122.377 0.523 RESID 10 (L): HA 4.134 4.134 4.040 0.094 RESID 10 (L): C 178.050 178.050 178.213 -0.163 RESID 10 (L): CA 57.690 57.690 58.289 -0.599 RESID 10 (L): CB 40.760 40.760 42.012 -1.252 RESID 10 (L): H 8.194 8.194 8.265 -0.071 RESID 11 (L): N 118.800 118.800 117.843 0.957 RESID 11 (L): HA 4.008 4.008 3.993 0.015 RESID 11 (L): C 178.830 178.830 178.845 -0.015 RESID 11 (L): CA 57.670 57.670 57.341 0.329 RESID 11 (L): CB 40.230 40.230 41.987 -1.757 RESID 11 (L): H 8.030 8.030 7.393 0.637 RESID 12 (R): N 117.710 117.710 118.208 -0.498 RESID 12 (R): HA 4.013 4.013 4.069 -0.056 RESID 12 (R): C 178.840 178.840 178.542 0.298 RESID 12 (R): CA 58.620 58.620 58.909 -0.289 RESID 12 (R): CB 29.050 29.050 30.192 -1.142 RESID 12 (R): H 7.845 7.845 7.501 0.344 RESID 13 (A): N 121.870 121.870 122.409 -0.539 RESID 13 (A): HA 4.194 4.194 4.119 0.075 RESID 13 (A): C 180.040 180.040 179.048 0.992 RESID 13 (A): CA 54.480 54.480 54.790 -0.310 RESID 13 (A): CB 17.500 17.500 18.261 -0.761 RESID 13 (A): H 7.681 7.681 8.526 -0.845 RESID 14 (I): N 118.010 118.010 117.914 0.096 RESID 14 (I): HA 3.733 3.733 3.710 0.023 RESID 14 (I): C 177.760 177.760 178.182 -0.422 RESID 14 (I): CA 64.340 64.340 65.018 -0.678 RESID 14 (I): CB 37.200 37.200 38.259 -1.059 RESID 14 (I): H 7.975 7.975 7.451 0.524 RESID 15 (E): N 117.430 117.430 118.095 -0.665 RESID 15 (E): HA 3.952 3.952 4.425 -0.473 RESID 15 (E): C 177.030 177.030 178.029 -0.999 RESID 15 (E): CA 57.920 57.920 58.844 -0.924 RESID 15 (E): CB 27.420 27.420 29.812 -2.392 RESID 15 (E): H 8.110 8.110 8.191 -0.081 RESID 16 (A): N 119.580 119.580 119.585 -0.005 RESID 16 (A): HA 4.343 4.343 4.306 0.037 RESID 16 (A): C 178.570 178.570 177.039 1.531 RESID 16 (A): CA 52.650 52.650 52.780 -0.130 RESID 16 (A): CB 18.080 18.080 17.188 0.892 RESID 16 (A): H 7.457 7.457 7.961 -0.504 RESID 17 (Q): N 118.840 118.840 114.000 4.840 RESID 17 (Q): HA 4.431 4.431 4.472 -0.041 RESID 17 (Q): C 176.160 176.160 176.367 -0.207 RESID 17 (Q): CA 54.630 54.630 55.545 -0.915 RESID 17 (Q): CB 26.380 26.380 29.373 -2.993 RESID 17 (Q): H 7.642 7.642 8.066 -0.424 RESID 18 (Q): N 120.730 120.730 120.890 -0.160 RESID 18 (Q): HA 4.017 4.017 3.957 0.060 RESID 18 (Q): C 177.480 177.480 177.482 -0.002 RESID 18 (Q): CA 58.290 58.290 59.407 -1.117 RESID 18 (Q): CB 28.120 28.120 28.734 -0.614 RESID 18 (Q): H 7.975 7.975 7.601 0.374 RESID 19 (H): N 117.470 117.470 118.680 -1.210 RESID 19 (H): HA 4.674 4.674 4.389 0.285 RESID 19 (H): C 176.330 176.330 177.496 -1.166 RESID 19 (H): CA 56.960 56.960 59.530 -2.570 RESID 19 (H): CB 27.420 27.420 29.497 -2.077 RESID 19 (H): H 8.697 8.697 8.444 0.253 RESID 20 (L): N 120.410 120.410 122.028 -1.618 RESID 20 (L): HA 4.050 4.050 4.132 -0.082 RESID 20 (L): C 179.680 179.680 178.296 1.384 RESID 20 (L): CA 57.740 57.740 57.607 0.133 RESID 20 (L): CB 40.830 40.830 41.175 -0.345 RESID 20 (L): H 8.026 8.026 8.397 -0.371 RESID 21 (L): N 121.930 121.930 119.324 2.606 RESID 21 (L): HA 4.059 4.059 3.955 0.104 RESID 21 (L): C 178.540 178.540 179.346 -0.806 RESID 21 (L): CA 58.130 58.130 58.623 -0.493 RESID 21 (L): CB 40.130 40.130 40.742 -0.612 RESID 21 (L): H 8.433 8.433 7.624 0.809 RESID 22 (Q): N 118.540 118.540 117.903 0.637 RESID 22 (Q): HA 4.013 4.013 4.166 -0.153 RESID 22 (Q): C 179.430 179.430 178.692 0.738 RESID 22 (Q): CA 58.900 58.900 58.672 0.228 RESID 22 (Q): CB 27.470 27.470 28.463 -0.993 RESID 22 (Q): H 8.087 8.087 7.599 0.488 RESID 23 (L): N 120.750 120.750 121.013 -0.263 RESID 23 (L): HA 4.231 4.231 4.007 0.224 RESID 23 (L): C 178.420 178.420 178.889 -0.469 RESID 23 (L): CA 57.630 57.630 58.156 -0.526 RESID 23 (L): CB 41.290 41.290 42.131 -0.841 RESID 23 (L): H 8.013 8.013 8.653 -0.640 RESID 24 (T): N 116.790 116.790 115.613 1.177 RESID 24 (T): C 176.180 176.180 176.709 -0.529 RESID 24 (T): H 8.024 8.024 8.399 -0.375 RESID 25 (V): N 121.130 121.130 121.344 -0.214 RESID 25 (V): HA 3.575 3.575 3.896 -0.321 RESID 25 (V): C 177.600 177.600 177.902 -0.302 RESID 25 (V): CA 66.820 66.820 66.309 0.511 RESID 25 (V): CB 30.830 30.830 31.607 -0.777 RESID 25 (V): H 8.068 8.068 7.486 0.582 RESID 26 (W): N 120.520 120.520 120.299 0.221 RESID 26 (W): HA 4.180 4.180 4.726 -0.546 RESID 26 (W): C 178.700 178.700 178.596 0.104 RESID 26 (W): CA 61.430 61.430 60.476 0.954 RESID 26 (W): CB 27.740 27.740 29.027 -1.287 RESID 26 (W): H 7.983 7.983 8.825 -0.842 RESID 27 (G): N 107.880 107.880 108.662 -0.782 RESID 27 (G): C 174.990 174.990 175.785 -0.795 RESID 27 (G): CA 47.240 47.240 47.066 0.174 RESID 27 (G): H 8.846 8.846 8.615 0.231 RESID 28 (I): N 122.330 122.330 117.556 4.774 RESID 28 (I): HA 3.612 3.612 3.938 -0.326 RESID 28 (I): C 178.030 178.030 177.258 0.772 RESID 28 (I): CA 64.860 64.860 63.988 0.872 RESID 28 (I): CB 36.510 36.510 37.524 -1.014 RESID 28 (I): H 8.427 8.427 7.700 0.727 RESID 29 (K): N 119.850 119.850 121.253 -1.403 RESID 29 (K): HA 4.022 4.022 3.991 0.031 RESID 29 (K): C 180.050 180.050 178.758 1.292 RESID 29 (K): CA 59.270 59.270 59.143 0.127 RESID 29 (K): CB 30.680 30.680 32.006 -1.326 RESID 29 (K): H 7.993 7.993 7.512 0.481 RESID 30 (Q): N 118.870 118.870 118.513 0.357 RESID 30 (Q): HA 3.840 3.840 4.066 -0.226 RESID 30 (Q): C 178.750 178.750 178.579 0.171 RESID 30 (Q): CA 57.160 57.160 58.359 -1.200 RESID 30 (Q): CB 26.860 26.860 28.463 -1.603 RESID 30 (Q): H 7.800 7.800 7.735 0.065 RESID 31 (L): N 120.220 120.220 120.478 -0.258 RESID 31 (L): HA 3.966 3.966 4.172 -0.206 RESID 31 (L): C 179.300 179.300 178.789 0.511 RESID 31 (L): CA 57.210 57.210 57.943 -0.733 RESID 31 (L): CB 40.660 40.660 41.806 -1.146 RESID 31 (L): H 7.873 7.873 7.670 0.203 RESID 32 (Q): N 118.830 118.830 119.628 -0.798 RESID 32 (Q): HA 3.943 3.943 3.895 0.048 RESID 32 (Q): C 177.910 177.910 178.300 -0.390 RESID 32 (Q): CA 58.220 58.220 58.877 -0.657 RESID 32 (Q): CB 28.020 28.020 28.501 -0.481 RESID 32 (Q): H 8.216 8.216 7.848 0.368 RESID 33 (A): N 121.340 121.340 119.290 2.050 RESID 33 (A): HA 4.185 4.185 4.153 0.032 RESID 33 (A): C 179.050 179.050 177.794 1.256 RESID 33 (A): CA 53.460 53.460 53.236 0.224 RESID 33 (A): CB 17.720 17.720 18.402 -0.682 RESID 33 (A): H 7.647 7.647 7.579 0.068 RESID 34 (R): N 117.580 117.580 118.199 -0.619 RESID 34 (R): HA 4.306 4.306 4.150 0.156 RESID 34 (R): C 176.800 176.800 176.736 0.064 RESID 34 (R): CA 56.230 56.230 57.009 -0.779 RESID 34 (R): CB 29.650 29.650 30.532 -0.882 RESID 34 (R): H 7.612 7.612 8.062 -0.450 RESID 35 (S): N 114.960 114.960 113.661 1.299 RESID 35 (S): HA 4.343 4.343 4.501 -0.158 RESID 35 (S): C 175.290 175.290 175.787 -0.497 RESID 35 (S): CA 58.930 58.930 57.759 1.171 RESID 35 (S): CB 63.370 63.370 64.481 -1.111 RESID 35 (S): H 7.827 7.827 7.544 0.283 RESID 36 (G): N 110.340 110.340 110.071 0.269 RESID 36 (G): C 174.840 174.840 174.096 0.744 RESID 36 (G): CA 45.340 45.340 44.162 1.178 RESID 36 (G): H 8.132 8.132 8.622 -0.490 RESID 37 (G): N 108.880 108.880 106.942 1.938 RESID 37 (G): C 174.400 174.400 174.646 -0.246 RESID 37 (G): CA 44.970 44.970 44.496 0.474 RESID 37 (G): H 8.190 8.190 7.513 0.677 RESID 38 (R): N 120.630 120.630 121.838 -1.208 RESID 38 (R): HA 4.315 4.315 4.520 -0.205 RESID 38 (R): C 176.900 176.900 175.852 1.048 RESID 38 (R): CA 56.050 56.050 55.723 0.327 RESID 38 (R): CB 29.750 29.750 29.635 0.115 RESID 38 (R): H 8.118 8.118 8.469 -0.351 RESID 39 (G): N 109.360 109.360 108.824 0.536 RESID 39 (G): C 174.690 174.690 173.848 0.842 RESID 39 (G): CA 45.120 45.120 44.648 0.472 RESID 39 (G): H 8.374 8.374 8.226 0.148 RESID 40 (G): N 109.060 109.060 107.640 1.420 RESID 40 (G): C 174.680 174.680 174.036 0.644 RESID 40 (G): CA 45.080 45.080 44.901 0.179 RESID 40 (G): H 7.995 7.995 8.403 -0.408 RESID 41 (W): N 121.260 121.260 127.243 -5.983 RESID 41 (W): HA 4.399 4.399 4.764 -0.365 RESID 41 (W): C 177.300 177.300 176.274 1.026 RESID 41 (W): CA 58.580 58.580 57.328 1.252 RESID 41 (W): CB 28.690 28.690 30.829 -2.139 RESID 41 (W): H 8.176 8.176 8.938 -0.762 RESID 42 (M): N 118.570 118.570 120.228 -1.658 RESID 42 (M): HA 4.185 4.185 4.110 0.075 RESID 42 (M): C 177.930 177.930 178.325 -0.395 RESID 42 (M): CA 57.460 57.460 58.748 -1.288 RESID 42 (M): CB 30.920 30.920 32.288 -1.367 RESID 42 (M): H 8.120 8.120 8.313 -0.193 RESID 43 (E): N 119.600 119.600 118.986 0.614 RESID 43 (E): HA 4.199 4.199 3.969 0.230 RESID 43 (E): C 177.980 177.980 178.741 -0.761 RESID 43 (E): CA 57.520 57.520 60.020 -2.499 RESID 43 (E): CB 27.560 27.560 28.949 -1.389 RESID 43 (E): H 7.834 7.834 8.764 -0.930 RESID 44 (W): N 120.890 120.890 117.324 3.566 RESID 44 (W): HA 4.492 4.492 4.405 0.087 RESID 44 (W): C 177.480 177.480 177.725 -0.245 RESID 44 (W): CA 58.960 58.960 59.066 -0.106 RESID 44 (W): CB 28.420 28.420 28.558 -0.138 RESID 44 (W): H 7.824 7.824 8.590 -0.766 RESID 45 (D): N 118.210 118.210 117.778 0.432 RESID 45 (D): HA 4.352 4.352 4.613 -0.261 RESID 45 (D): C 177.070 177.070 176.975 0.095 RESID 45 (D): CA 55.950 55.950 56.046 -0.096 RESID 45 (D): CB 38.260 38.260 40.610 -2.350 RESID 45 (D): H 8.325 8.325 7.807 0.518 RESID 46 (R): N 119.510 119.510 119.768 -0.258 RESID 46 (R): HA 4.101 4.101 4.361 -0.260 RESID 46 (R): C 178.410 178.410 177.994 0.416 RESID 46 (R): CA 58.440 58.440 58.249 0.191 RESID 46 (R): CB 29.190 29.190 31.280 -2.090 RESID 46 (R): H 7.860 7.860 8.215 -0.355 RESID 47 (E): N 118.470 118.470 120.904 -2.434 RESID 47 (E): HA 4.287 4.287 4.167 0.120 RESID 47 (E): C 178.170 178.170 178.626 -0.456 RESID 47 (E): CA 57.810 57.810 59.124 -1.314 RESID 47 (E): CB 27.720 27.720 29.479 -1.759 RESID 47 (E): H 7.874 7.874 7.619 0.255 RESID 48 (I): N 118.800 118.800 115.125 3.675 RESID 48 (I): HA 3.929 3.929 3.793 0.136 RESID 48 (I): C 178.060 178.060 177.302 0.758 RESID 48 (I): CA 64.030 64.030 63.990 0.040 RESID 48 (I): CB 36.990 36.990 37.421 -0.431 RESID 48 (I): H 8.199 8.199 7.582 0.617 RESID 49 (N): N 119.580 119.580 118.955 0.625 RESID 49 (N): HA 4.599 4.599 4.676 -0.077 RESID 49 (N): C 177.110 177.110 177.063 0.047 RESID 49 (N): CA 55.700 55.700 55.526 0.174 RESID 49 (N): CB 38.080 38.080 38.181 -0.100 RESID 49 (N): H 8.085 8.085 7.993 0.092 RESID 50 (N): N 118.690 118.690 120.096 -1.406 RESID 50 (N): HA 4.534 4.534 4.424 0.110 RESID 50 (N): C 177.120 177.120 177.334 -0.214 RESID 50 (N): CA 55.060 55.060 56.480 -1.420 RESID 50 (N): CB 37.680 37.680 38.559 -0.879 RESID 50 (N): H 8.020 8.020 8.054 -0.034 RESID 51 (Y): N 118.430 118.430 117.965 0.465 RESID 51 (Y): HA 4.534 4.534 4.457 0.077 RESID 51 (Y): C 177.480 177.480 176.216 1.264 RESID 51 (Y): CA 60.430 60.430 60.075 0.354 RESID 51 (Y): CB 37.710 37.710 38.722 -1.012 RESID 51 (Y): H 8.106 8.106 7.729 0.377 RESID 52 (T): N 114.470 114.470 115.106 -0.636 RESID 52 (T): HA 3.943 3.943 4.280 -0.337 RESID 52 (T): C 176.970 176.970 176.067 0.903 RESID 52 (T): CA 66.220 66.220 65.398 0.822 RESID 52 (T): CB 67.580 67.580 69.103 -1.523 RESID 52 (T): H 8.247 8.247 7.964 0.283 RESID 53 (S): N 118.260 118.260 118.504 -0.244 RESID 53 (S): HA 4.338 4.338 4.468 -0.130 RESID 53 (S): C 176.990 176.990 175.887 1.103 RESID 53 (S): CA 61.300 61.300 61.025 0.275 RESID 53 (S): CB 62.020 62.020 63.061 -1.041 RESID 53 (S): H 8.064 8.064 7.757 0.307 RESID 54 (L): N 123.950 123.950 122.622 1.328 RESID 54 (L): HA 4.250 4.250 4.078 0.172 RESID 54 (L): C 179.060 179.060 177.410 1.650 RESID 54 (L): CA 57.690 57.690 57.769 -0.079 RESID 54 (L): CB 40.990 40.990 42.125 -1.135 RESID 54 (L): H 7.631 7.631 7.382 0.249 RESID 55 (I): N 118.770 118.770 116.097 2.673 RESID 55 (I): HA 3.719 3.719 3.889 -0.170 RESID 55 (I): C 177.570 177.570 176.812 0.758 RESID 55 (I): CA 64.520 64.520 62.083 2.438 RESID 55 (I): CB 36.460 36.460 37.906 -1.446 RESID 55 (I): H 8.051 8.051 7.517 0.534 RESID 56 (H): N 117.770 117.770 120.472 -2.702 RESID 56 (H): HA 4.255 4.255 4.446 -0.191 RESID 56 (H): C 176.790 176.790 177.125 -0.335 RESID 56 (H): CA 59.090 59.090 59.141 -0.051 RESID 56 (H): CB 27.600 27.600 29.732 -2.132 RESID 56 (H): H 8.339 8.339 7.766 0.573 RESID 57 (S): N 115.350 115.350 115.329 0.021 RESID 57 (S): HA 4.245 4.245 4.260 -0.015 RESID 57 (S): C 175.990 175.990 175.983 0.007 RESID 57 (S): CA 61.580 61.580 61.064 0.516 RESID 57 (S): CB 62.280 62.280 62.832 -0.552 RESID 57 (S): H 8.137 8.137 7.872 0.265 RESID 58 (L): N 122.540 122.540 123.192 -0.652 RESID 58 (L): HA 4.162 4.162 4.141 0.021 RESID 58 (L): C 178.930 178.930 177.653 1.277 RESID 58 (L): CA 57.290 57.290 57.318 -0.028 RESID 58 (L): CB 41.190 41.190 42.118 -0.928 RESID 58 (L): H 7.914 7.914 7.505 0.409 RESID 59 (I): N 118.010 118.010 119.130 -1.120 RESID 59 (I): HA 3.789 3.789 3.643 0.146 RESID 59 (I): C 178.120 178.120 177.959 0.161 RESID 59 (I): CA 63.830 63.830 65.486 -1.656 RESID 59 (I): CB 37.150 37.150 38.113 -0.963 RESID 59 (I): H 7.921 7.921 7.472 0.449 RESID 60 (E): N 119.640 119.640 119.606 0.034 RESID 60 (E): HA 4.134 4.134 3.746 0.388 RESID 60 (E): C 177.950 177.950 177.790 0.160 RESID 60 (E): CA 57.560 57.560 59.605 -2.045 RESID 60 (E): CB 27.710 27.710 29.304 -1.594 RESID 60 (E): H 7.925 7.925 7.705 0.220 RESID 61 (E): N 118.990 118.990 116.733 2.257 RESID 61 (E): HA 4.245 4.245 4.071 0.174 RESID 61 (E): C 177.450 177.450 178.057 -0.607 RESID 61 (E): CA 57.100 57.100 58.826 -1.726 RESID 61 (E): CB 27.620 27.620 29.858 -2.238 RESID 61 (E): H 8.048 8.048 7.606 0.442 RESID 62 (S): N 115.260 115.260 114.603 0.657 RESID 62 (S): HA 4.324 4.324 4.219 0.105 RESID 62 (S): C 174.940 174.940 177.195 -2.255 RESID 62 (S): CA 59.620 59.620 60.883 -1.264 RESID 62 (S): CB 63.130 63.130 63.091 0.039 RESID 62 (S): H 7.893 7.893 7.609 0.284 RESID 63 (Q): N 120.400 120.400 121.243 -0.843 RESID 63 (Q): C 176.070 176.070 175.196 0.874 RESID 63 (Q): CA 55.790 55.790 55.860 -0.070 RESID 63 (Q): CB 28.700 28.700 27.049 1.651 RESID 63 (Q): H 7.824 7.824 8.144 -0.320 RESID 64 (N): N 119.180 119.180 118.170 1.010 RESID 64 (N): HA 4.695 4.695 4.362 0.333 RESID 64 (N): C 175.300 175.300 174.448 0.852 RESID 64 (N): CA 53.280 53.280 54.619 -1.339 RESID 64 (N): CB 38.340 38.340 38.722 -0.382 RESID 64 (N): H 8.059 8.059 8.657 -0.598 RESID 65 (Q): N 120.740 120.740 123.634 -2.894 RESID 65 (Q): HA 4.320 4.320 4.556 -0.235 RESID 65 (Q): C 175.890 175.890 174.868 1.022 RESID 65 (Q): CA 55.700 55.700 55.528 0.172 RESID 65 (Q): CB 28.530 28.530 31.587 -3.057 RESID 65 (Q): H 8.144 8.144 8.284 -0.140 RESID 66 (Q): N 121.070 121.070 119.899 1.171 RESID 66 (Q): HA 4.320 4.320 4.387 -0.067 RESID 66 (Q): C 175.840 175.840 174.847 0.993 RESID 66 (Q): CA 55.610 55.610 56.264 -0.654 RESID 66 (Q): CB 28.670 28.670 29.802 -1.132 RESID 66 (Q): H 8.199 8.199 8.653 -0.454 RESID 67 (E): N 122.320 122.320 121.436 0.884 RESID 67 (E): C 175.200 175.200 175.346 -0.146 RESID 67 (E): CA 55.650 55.650 56.464 -0.814 RESID 67 (E): CB 28.410 28.410 30.274 -1.864 RESID 67 (E): H 8.194 8.194 8.510 -0.316 N HA C CA CB H RESID 3 (I): -0.087 0.157 -0.743 -0.542 -1.078 -0.335 RESID 4 (V): 1.352 0.049 -0.621 -1.820 -0.486 0.041 RESID 5 (Q): 1.437 0.338 -1.016 -2.824 0.137 -0.610 RESID 6 (Q): 1.507 0.437 -1.935 -2.816 -0.154 0.295 RESID 7 (Q): 1.824 0.173 -2.543 -1.892 -0.293 0.346 RESID 8 (N): 0.705 -0.095 -1.468 -0.733 0.092 -0.459 RESID 9 (N): -0.091 ----- -0.290 -0.306 -0.796 -0.210 RESID 10 (L): 0.523 0.094 -0.163 -0.599 -1.252 -0.071 RESID 11 (L): 0.957 0.015 -0.015 0.329 -1.757 0.637 RESID 12 (R): -0.498 -0.056 0.298 -0.289 -1.142 0.344 RESID 13 (A): -0.539 0.075 0.992 -0.310 -0.761 -0.845 RESID 14 (I): 0.096 0.023 -0.422 -0.678 -1.059 0.524 RESID 15 (E): -0.665 -0.473 -0.999 -0.924 -2.392 -0.081 RESID 16 (A): -0.005 0.037 1.531 -0.130 0.892 -0.504 RESID 17 (Q): 4.840 -0.041 -0.207 -0.915 -2.993 -0.424 RESID 18 (Q): -0.160 0.060 -0.002 -1.117 -0.614 0.374 RESID 19 (H): -1.210 0.285 -1.166 -2.570 -2.077 0.253 RESID 20 (L): -1.618 -0.082 1.384 0.133 -0.345 -0.371 RESID 21 (L): 2.606 0.104 -0.806 -0.493 -0.612 0.809 RESID 22 (Q): 0.637 -0.153 0.738 0.228 -0.993 0.488 RESID 23 (L): -0.263 0.224 -0.469 -0.526 -0.841 -0.640 RESID 24 (T): 1.177 ----- -0.529 ----- ----- -0.375 RESID 25 (V): -0.214 -0.321 -0.302 0.511 -0.777 0.582 RESID 26 (W): 0.221 -0.546 0.104 0.954 -1.287 -0.842 RESID 27 (G): -0.782 ----- -0.795 0.174 ----- 0.231 RESID 28 (I): 4.774 -0.326 0.772 0.872 -1.014 0.727 RESID 29 (K): -1.403 0.031 1.292 0.127 -1.326 0.481 RESID 30 (Q): 0.357 -0.226 0.171 -1.200 -1.603 0.065 RESID 31 (L): -0.258 -0.206 0.511 -0.733 -1.146 0.203 RESID 32 (Q): -0.798 0.048 -0.390 -0.657 -0.481 0.368 RESID 33 (A): 2.050 0.032 1.256 0.224 -0.682 0.068 RESID 34 (R): -0.619 0.156 0.064 -0.779 -0.882 -0.450 RESID 35 (S): 1.299 -0.158 -0.497 1.171 -1.111 0.283 RESID 36 (G): 0.269 ----- 0.744 1.178 ----- -0.490 RESID 37 (G): 1.938 ----- -0.246 0.474 ----- 0.677 RESID 38 (R): -1.208 -0.205 1.048 0.327 0.115 -0.351 RESID 39 (G): 0.536 ----- 0.842 0.472 ----- 0.148 RESID 40 (G): 1.420 ----- 0.644 0.179 ----- -0.408 RESID 41 (W): -5.983 -0.365 1.026 1.252 -2.139 -0.762 RESID 42 (M): -1.658 0.075 -0.395 -1.288 -1.367 -0.193 RESID 43 (E): 0.614 0.230 -0.761 -2.499 -1.389 -0.930 RESID 44 (W): 3.566 0.087 -0.245 -0.106 -0.138 -0.766 RESID 45 (D): 0.432 -0.261 0.095 -0.096 -2.350 0.518 RESID 46 (R): -0.258 -0.260 0.416 0.191 -2.090 -0.355 RESID 47 (E): -2.434 0.120 -0.456 -1.314 -1.759 0.255 RESID 48 (I): 3.675 0.136 0.758 0.040 -0.431 0.617 RESID 49 (N): 0.625 -0.077 0.047 0.174 -0.100 0.092 RESID 50 (N): -1.406 0.110 -0.214 -1.420 -0.879 -0.034 RESID 51 (Y): 0.465 0.077 1.264 0.354 -1.012 0.377 RESID 52 (T): -0.636 -0.337 0.903 0.822 -1.523 0.283 RESID 53 (S): -0.244 -0.130 1.103 0.275 -1.041 0.307 RESID 54 (L): 1.328 0.172 1.650 -0.079 -1.135 0.249 RESID 55 (I): 2.673 -0.170 0.758 2.438 -1.446 0.534 RESID 56 (H): -2.702 -0.191 -0.335 -0.051 -2.132 0.573 RESID 57 (S): 0.021 -0.015 0.007 0.516 -0.552 0.265 RESID 58 (L): -0.652 0.021 1.277 -0.028 -0.928 0.409 RESID 59 (I): -1.120 0.146 0.161 -1.656 -0.963 0.449 RESID 60 (E): 0.034 0.388 0.160 -2.045 -1.594 0.220 RESID 61 (E): 2.257 0.174 -0.607 -1.726 -2.238 0.442 RESID 62 (S): 0.657 0.105 -2.255 -1.264 0.039 0.284 RESID 63 (Q): -0.843 ----- 0.874 -0.070 1.651 -0.320 RESID 64 (N): 1.010 0.333 0.852 -1.339 -0.382 -0.598 RESID 65 (Q): -2.894 -0.235 1.022 0.172 -3.057 -0.140 RESID 66 (Q): 1.171 -0.067 0.993 -0.654 -1.132 -0.454 RESID 67 (E): 0.884 ----- -0.146 -0.814 -1.864 -0.316 DATA CS_STAT_INFO N RMS: 1.737 ppm Count: 66 Average Difference: -0.272 +/- 1.729 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 56 Average Difference: 0.009 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.896 ppm Count: 66 Average Difference: -0.079 +/- 0.899 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 65 Average Difference: 0.387 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 59 Average Difference: 1.028 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 66 Average Difference: -0.029 +/- 0.457 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.408 -0.518 RESID 2 (G): C 174.890 174.890 174.796 0.094 RESID 2 (G): CA 45.550 45.550 45.011 0.539 RESID 2 (G): H 8.294 8.294 7.932 0.362 RESID 3 (I): N 120.800 120.800 121.324 -0.524 RESID 3 (I): HA 4.032 4.032 3.650 0.382 RESID 3 (I): C 176.740 176.740 177.737 -0.997 RESID 3 (I): CA 62.240 62.240 63.923 -1.683 RESID 3 (I): CB 37.460 37.460 38.207 -0.747 RESID 3 (I): H 7.861 7.861 8.079 -0.218 RESID 4 (V): N 121.090 121.090 118.116 2.974 RESID 4 (V): HA 3.883 3.883 3.771 0.112 RESID 4 (V): C 176.990 176.990 177.588 -0.598 RESID 4 (V): CA 63.620 63.620 65.397 -1.777 RESID 4 (V): CB 31.170 31.170 31.480 -0.309 RESID 4 (V): H 7.857 7.857 7.873 -0.016 RESID 5 (Q): N 121.380 121.380 120.236 1.144 RESID 5 (Q): HA 4.235 4.235 3.899 0.336 RESID 5 (Q): C 176.960 176.960 178.030 -1.070 RESID 5 (Q): CA 56.750 56.750 59.166 -2.416 RESID 5 (Q): CB 28.250 28.250 28.190 0.060 RESID 5 (Q): H 8.051 8.051 8.400 -0.349 RESID 6 (Q): N 119.480 119.480 118.294 1.186 RESID 6 (Q): HA 4.368 4.368 3.883 0.485 RESID 6 (Q): C 176.720 176.720 178.761 -2.041 RESID 6 (Q): CA 56.120 56.120 58.941 -2.821 RESID 6 (Q): CB 28.220 28.220 28.213 0.007 RESID 6 (Q): H 8.018 8.018 7.872 0.146 RESID 7 (Q): N 120.360 120.360 118.647 1.713 RESID 7 (Q): HA 4.189 4.189 3.978 0.211 RESID 7 (Q): C 176.180 176.180 178.715 -2.535 RESID 7 (Q): CA 56.850 56.850 58.764 -1.914 RESID 7 (Q): CB 28.080 28.080 28.321 -0.241 RESID 7 (Q): H 8.151 8.151 7.761 0.390 RESID 8 (N): N 119.230 119.230 118.244 0.986 RESID 8 (N): HA 4.452 4.452 4.516 -0.064 RESID 8 (N): C 176.300 176.300 177.753 -1.453 RESID 8 (N): CA 54.800 54.800 55.496 -0.696 RESID 8 (N): CB 38.200 38.200 38.051 0.149 RESID 8 (N): H 8.256 8.256 8.500 -0.244 RESID 9 (N): N 119.840 119.840 119.906 -0.066 RESID 9 (N): C 177.150 177.150 177.590 -0.440 RESID 9 (N): CA 54.940 54.940 55.450 -0.510 RESID 9 (N): CB 37.680 37.680 38.165 -0.485 RESID 9 (N): H 8.319 8.319 8.413 -0.094 RESID 10 (L): N 122.900 122.900 121.409 1.491 RESID 10 (L): HA 4.134 4.134 4.050 0.084 RESID 10 (L): C 178.050 178.050 178.297 -0.247 RESID 10 (L): CA 57.690 57.690 58.201 -0.511 RESID 10 (L): CB 40.760 40.760 42.092 -1.332 RESID 10 (L): H 8.194 8.194 8.204 -0.010 RESID 11 (L): N 118.800 118.800 117.104 1.696 RESID 11 (L): HA 4.008 4.008 4.066 -0.058 RESID 11 (L): C 178.830 178.830 178.646 0.184 RESID 11 (L): CA 57.670 57.670 56.855 0.815 RESID 11 (L): CB 40.230 40.230 41.890 -1.660 RESID 11 (L): H 8.030 8.030 7.384 0.646 RESID 12 (R): N 117.710 117.710 117.876 -0.166 RESID 12 (R): HA 4.013 4.013 4.250 -0.237 RESID 12 (R): C 178.840 178.840 178.319 0.521 RESID 12 (R): CA 58.620 58.620 58.261 0.359 RESID 12 (R): CB 29.050 29.050 30.276 -1.226 RESID 12 (R): H 7.845 7.845 7.546 0.299 RESID 13 (A): N 121.870 121.870 122.853 -0.983 RESID 13 (A): HA 4.194 4.194 4.135 0.059 RESID 13 (A): C 180.040 180.040 178.824 1.216 RESID 13 (A): CA 54.480 54.480 54.630 -0.150 RESID 13 (A): CB 17.500 17.500 18.255 -0.755 RESID 13 (A): H 7.681 7.681 8.352 -0.671 RESID 14 (I): N 118.010 118.010 118.092 -0.082 RESID 14 (I): HA 3.733 3.733 3.872 -0.139 RESID 14 (I): C 177.760 177.760 177.978 -0.218 RESID 14 (I): CA 64.340 64.340 64.775 -0.436 RESID 14 (I): CB 37.200 37.200 38.360 -1.160 RESID 14 (I): H 7.975 7.975 7.666 0.309 RESID 15 (E): N 117.430 117.430 117.986 -0.556 RESID 15 (E): HA 3.952 3.952 4.430 -0.478 RESID 15 (E): C 177.030 177.030 178.481 -1.451 RESID 15 (E): CA 57.920 57.920 58.789 -0.869 RESID 15 (E): CB 27.420 27.420 29.856 -2.436 RESID 15 (E): H 8.110 8.110 8.286 -0.176 RESID 16 (A): N 119.580 119.580 121.272 -1.692 RESID 16 (A): HA 4.343 4.343 4.267 0.076 RESID 16 (A): C 178.570 178.570 176.822 1.748 RESID 16 (A): CA 52.650 52.650 52.893 -0.243 RESID 16 (A): CB 18.080 18.080 16.858 1.222 RESID 16 (A): H 7.457 7.457 7.952 -0.495 RESID 17 (Q): N 118.840 118.840 113.903 4.937 RESID 17 (Q): HA 4.431 4.431 4.445 -0.014 RESID 17 (Q): C 176.160 176.160 176.296 -0.136 RESID 17 (Q): CA 54.630 54.630 55.621 -0.991 RESID 17 (Q): CB 26.380 26.380 29.204 -2.824 RESID 17 (Q): H 7.642 7.642 8.251 -0.609 RESID 18 (Q): N 120.730 120.730 120.940 -0.210 RESID 18 (Q): HA 4.017 4.017 3.956 0.061 RESID 18 (Q): C 177.480 177.480 177.448 0.032 RESID 18 (Q): CA 58.290 58.290 59.452 -1.162 RESID 18 (Q): CB 28.120 28.120 28.734 -0.614 RESID 18 (Q): H 7.975 7.975 7.643 0.332 RESID 19 (H): N 117.470 117.470 118.662 -1.192 RESID 19 (H): HA 4.674 4.674 4.385 0.289 RESID 19 (H): C 176.330 176.330 177.477 -1.147 RESID 19 (H): CA 56.960 56.960 59.520 -2.560 RESID 19 (H): CB 27.420 27.420 29.529 -2.109 RESID 19 (H): H 8.697 8.697 8.459 0.238 RESID 20 (L): N 120.410 120.410 121.557 -1.147 RESID 20 (L): HA 4.050 4.050 4.141 -0.091 RESID 20 (L): C 179.680 179.680 177.964 1.716 RESID 20 (L): CA 57.740 57.740 57.358 0.382 RESID 20 (L): CB 40.830 40.830 41.198 -0.368 RESID 20 (L): H 8.026 8.026 8.260 -0.234 RESID 21 (L): N 121.930 121.930 119.031 2.899 RESID 21 (L): HA 4.059 4.059 3.968 0.091 RESID 21 (L): C 178.540 178.540 179.423 -0.883 RESID 21 (L): CA 58.130 58.130 58.535 -0.405 RESID 21 (L): CB 40.130 40.130 40.848 -0.718 RESID 21 (L): H 8.433 8.433 7.582 0.851 RESID 22 (Q): N 118.540 118.540 117.888 0.652 RESID 22 (Q): HA 4.013 4.013 4.189 -0.176 RESID 22 (Q): C 179.430 179.430 178.594 0.836 RESID 22 (Q): CA 58.900 58.900 58.515 0.385 RESID 22 (Q): CB 27.470 27.470 28.524 -1.054 RESID 22 (Q): H 8.087 8.087 7.561 0.526 RESID 23 (L): N 120.750 120.750 120.706 0.044 RESID 23 (L): HA 4.231 4.231 4.078 0.153 RESID 23 (L): C 178.420 178.420 178.945 -0.525 RESID 23 (L): CA 57.630 57.630 57.896 -0.266 RESID 23 (L): CB 41.290 41.290 42.155 -0.865 RESID 23 (L): H 8.013 8.013 8.728 -0.715 RESID 24 (T): N 116.790 116.790 115.233 1.557 RESID 24 (T): C 176.180 176.180 176.378 -0.198 RESID 24 (T): H 8.024 8.024 8.085 -0.061 RESID 25 (V): N 121.130 121.130 121.624 -0.494 RESID 25 (V): HA 3.575 3.575 3.972 -0.397 RESID 25 (V): C 177.600 177.600 177.500 0.100 RESID 25 (V): CA 66.820 66.820 66.022 0.798 RESID 25 (V): CB 30.830 30.830 31.701 -0.871 RESID 25 (V): H 8.068 8.068 7.388 0.680 RESID 26 (W): N 120.520 120.520 120.279 0.241 RESID 26 (W): HA 4.180 4.180 4.786 -0.606 RESID 26 (W): C 178.700 178.700 178.386 0.314 RESID 26 (W): CA 61.430 61.430 60.348 1.082 RESID 26 (W): CB 27.740 27.740 29.083 -1.343 RESID 26 (W): H 7.983 7.983 9.152 -1.169 RESID 27 (G): N 107.880 107.880 107.448 0.432 RESID 27 (G): C 174.990 174.990 175.713 -0.723 RESID 27 (G): CA 47.240 47.240 46.842 0.398 RESID 27 (G): H 8.846 8.846 8.245 0.601 RESID 28 (I): N 122.330 122.330 117.063 5.267 RESID 28 (I): HA 3.612 3.612 4.038 -0.426 RESID 28 (I): C 178.030 178.030 177.145 0.885 RESID 28 (I): CA 64.860 64.860 63.672 1.188 RESID 28 (I): CB 36.510 36.510 37.590 -1.080 RESID 28 (I): H 8.427 8.427 7.360 1.067 RESID 29 (K): N 119.850 119.850 121.554 -1.704 RESID 29 (K): HA 4.022 4.022 3.955 0.067 RESID 29 (K): C 180.050 180.050 178.651 1.399 RESID 29 (K): CA 59.270 59.270 59.282 -0.012 RESID 29 (K): CB 30.680 30.680 31.941 -1.261 RESID 29 (K): H 7.993 7.993 7.607 0.386 RESID 30 (Q): N 118.870 118.870 118.011 0.859 RESID 30 (Q): HA 3.840 3.840 4.044 -0.204 RESID 30 (Q): C 178.750 178.750 178.566 0.184 RESID 30 (Q): CA 57.160 57.160 58.542 -1.382 RESID 30 (Q): CB 26.860 26.860 28.401 -1.541 RESID 30 (Q): H 7.800 7.800 7.691 0.109 RESID 31 (L): N 120.220 120.220 119.654 0.566 RESID 31 (L): HA 3.966 3.966 4.223 -0.257 RESID 31 (L): C 179.300 179.300 178.970 0.330 RESID 31 (L): CA 57.210 57.210 57.690 -0.480 RESID 31 (L): CB 40.660 40.660 41.858 -1.198 RESID 31 (L): H 7.873 7.873 7.461 0.412 RESID 32 (Q): N 118.830 118.830 120.051 -1.221 RESID 32 (Q): HA 3.943 3.943 3.873 0.070 RESID 32 (Q): C 177.910 177.910 177.902 0.008 RESID 32 (Q): CA 58.220 58.220 58.804 -0.584 RESID 32 (Q): CB 28.020 28.020 28.683 -0.663 RESID 32 (Q): H 8.216 8.216 8.096 0.120 RESID 33 (A): N 121.340 121.340 117.569 3.771 RESID 33 (A): HA 4.185 4.185 4.201 -0.016 RESID 33 (A): C 179.050 179.050 178.258 0.792 RESID 33 (A): CA 53.460 53.460 52.898 0.562 RESID 33 (A): CB 17.720 17.720 18.405 -0.685 RESID 33 (A): H 7.647 7.647 7.643 0.004 RESID 34 (R): N 117.580 117.580 118.428 -0.848 RESID 34 (R): HA 4.306 4.306 4.105 0.201 RESID 34 (R): C 176.800 176.800 176.740 0.060 RESID 34 (R): CA 56.230 56.230 57.458 -1.228 RESID 34 (R): CB 29.650 29.650 30.406 -0.756 RESID 34 (R): H 7.612 7.612 7.819 -0.207 RESID 35 (S): N 114.960 114.960 113.135 1.825 RESID 35 (S): HA 4.343 4.343 4.493 -0.150 RESID 35 (S): C 175.290 175.290 175.717 -0.427 RESID 35 (S): CA 58.930 58.930 57.870 1.060 RESID 35 (S): CB 63.370 63.370 64.658 -1.288 RESID 35 (S): H 7.827 7.827 7.475 0.352 RESID 36 (G): N 110.340 110.340 109.963 0.377 RESID 36 (G): C 174.840 174.840 174.134 0.706 RESID 36 (G): CA 45.340 45.340 44.169 1.171 RESID 36 (G): H 8.132 8.132 8.630 -0.498 RESID 37 (G): N 108.880 108.880 106.956 1.924 RESID 37 (G): C 174.400 174.400 174.691 -0.291 RESID 37 (G): CA 44.970 44.970 44.488 0.482 RESID 37 (G): H 8.190 8.190 7.428 0.762 RESID 38 (R): N 120.630 120.630 121.840 -1.210 RESID 38 (R): HA 4.315 4.315 4.571 -0.256 RESID 38 (R): C 176.900 176.900 176.025 0.875 RESID 38 (R): CA 56.050 56.050 55.723 0.327 RESID 38 (R): CB 29.750 29.750 30.201 -0.451 RESID 38 (R): H 8.118 8.118 8.548 -0.430 RESID 39 (G): N 109.360 109.360 108.779 0.581 RESID 39 (G): C 174.690 174.690 173.864 0.826 RESID 39 (G): CA 45.120 45.120 44.715 0.405 RESID 39 (G): H 8.374 8.374 8.191 0.183 RESID 40 (G): N 109.060 109.060 107.785 1.275 RESID 40 (G): C 174.680 174.680 174.074 0.606 RESID 40 (G): CA 45.080 45.080 44.832 0.248 RESID 40 (G): H 7.995 7.995 8.430 -0.435 RESID 41 (W): N 121.260 121.260 127.216 -5.956 RESID 41 (W): HA 4.399 4.399 4.770 -0.371 RESID 41 (W): C 177.300 177.300 176.226 1.074 RESID 41 (W): CA 58.580 58.580 57.266 1.314 RESID 41 (W): CB 28.690 28.690 30.826 -2.136 RESID 41 (W): H 8.176 8.176 8.965 -0.789 RESID 42 (M): N 118.570 118.570 120.349 -1.779 RESID 42 (M): HA 4.185 4.185 4.129 0.056 RESID 42 (M): C 177.930 177.930 178.318 -0.388 RESID 42 (M): CA 57.460 57.460 58.664 -1.204 RESID 42 (M): CB 30.920 30.920 32.279 -1.359 RESID 42 (M): H 8.120 8.120 8.302 -0.182 RESID 43 (E): N 119.600 119.600 119.011 0.589 RESID 43 (E): HA 4.199 4.199 3.951 0.248 RESID 43 (E): C 177.980 177.980 178.784 -0.804 RESID 43 (E): CA 57.520 57.520 60.051 -2.531 RESID 43 (E): CB 27.560 27.560 28.897 -1.337 RESID 43 (E): H 7.834 7.834 8.798 -0.964 RESID 44 (W): N 120.890 120.890 117.171 3.719 RESID 44 (W): HA 4.492 4.492 4.411 0.081 RESID 44 (W): C 177.480 177.480 177.730 -0.250 RESID 44 (W): CA 58.960 58.960 58.880 0.080 RESID 44 (W): CB 28.420 28.420 28.503 -0.083 RESID 44 (W): H 7.824 7.824 8.535 -0.711 RESID 45 (D): N 118.210 118.210 117.888 0.322 RESID 45 (D): HA 4.352 4.352 4.637 -0.285 RESID 45 (D): C 177.070 177.070 176.979 0.091 RESID 45 (D): CA 55.950 55.950 56.100 -0.150 RESID 45 (D): CB 38.260 38.260 40.641 -2.381 RESID 45 (D): H 8.325 8.325 7.944 0.381 RESID 46 (R): N 119.510 119.510 119.776 -0.266 RESID 46 (R): HA 4.101 4.101 4.367 -0.266 RESID 46 (R): C 178.410 178.410 178.007 0.403 RESID 46 (R): CA 58.440 58.440 58.243 0.197 RESID 46 (R): CB 29.190 29.190 31.299 -2.109 RESID 46 (R): H 7.860 7.860 8.130 -0.270 RESID 47 (E): N 118.470 118.470 120.906 -2.436 RESID 47 (E): HA 4.287 4.287 4.176 0.111 RESID 47 (E): C 178.170 178.170 178.635 -0.465 RESID 47 (E): CA 57.810 57.810 59.138 -1.328 RESID 47 (E): CB 27.720 27.720 29.508 -1.788 RESID 47 (E): H 7.874 7.874 7.598 0.276 RESID 48 (I): N 118.800 118.800 115.147 3.653 RESID 48 (I): HA 3.929 3.929 3.802 0.127 RESID 48 (I): C 178.060 178.060 177.309 0.751 RESID 48 (I): CA 64.030 64.030 63.998 0.032 RESID 48 (I): CB 36.990 36.990 37.429 -0.439 RESID 48 (I): H 8.199 8.199 7.597 0.602 RESID 49 (N): N 119.580 119.580 118.961 0.619 RESID 49 (N): HA 4.599 4.599 4.680 -0.081 RESID 49 (N): C 177.110 177.110 177.069 0.041 RESID 49 (N): CA 55.700 55.700 55.530 0.170 RESID 49 (N): CB 38.080 38.080 38.184 -0.104 RESID 49 (N): H 8.085 8.085 7.999 0.086 RESID 50 (N): N 118.690 118.690 120.102 -1.412 RESID 50 (N): HA 4.534 4.534 4.427 0.107 RESID 50 (N): C 177.120 177.120 177.340 -0.220 RESID 50 (N): CA 55.060 55.060 56.486 -1.426 RESID 50 (N): CB 37.680 37.680 38.563 -0.883 RESID 50 (N): H 8.020 8.020 8.061 -0.041 RESID 51 (Y): N 118.430 118.430 117.970 0.460 RESID 51 (Y): HA 4.534 4.534 4.460 0.074 RESID 51 (Y): C 177.480 177.480 176.219 1.261 RESID 51 (Y): CA 60.430 60.430 60.078 0.352 RESID 51 (Y): CB 37.710 37.710 38.725 -1.015 RESID 51 (Y): H 8.106 8.106 7.735 0.371 RESID 52 (T): N 114.470 114.470 115.112 -0.642 RESID 52 (T): HA 3.943 3.943 4.282 -0.339 RESID 52 (T): C 176.970 176.970 176.071 0.899 RESID 52 (T): CA 66.220 66.220 65.399 0.821 RESID 52 (T): CB 67.580 67.580 69.104 -1.524 RESID 52 (T): H 8.247 8.247 7.968 0.279 RESID 53 (S): N 118.260 118.260 118.513 -0.253 RESID 53 (S): HA 4.338 4.338 4.472 -0.134 RESID 53 (S): C 176.990 176.990 175.890 1.100 RESID 53 (S): CA 61.300 61.300 61.030 0.270 RESID 53 (S): CB 62.020 62.020 63.061 -1.041 RESID 53 (S): H 8.064 8.064 7.761 0.303 RESID 54 (L): N 123.950 123.950 122.700 1.250 RESID 54 (L): HA 4.250 4.250 4.078 0.172 RESID 54 (L): C 179.060 179.060 177.473 1.587 RESID 54 (L): CA 57.690 57.690 57.798 -0.108 RESID 54 (L): CB 40.990 40.990 42.127 -1.137 RESID 54 (L): H 7.631 7.631 7.391 0.240 RESID 55 (I): N 118.770 118.770 116.130 2.640 RESID 55 (I): HA 3.719 3.719 3.872 -0.153 RESID 55 (I): C 177.570 177.570 176.797 0.773 RESID 55 (I): CA 64.520 64.520 62.047 2.473 RESID 55 (I): CB 36.460 36.460 37.850 -1.390 RESID 55 (I): H 8.051 8.051 7.515 0.536 RESID 56 (H): N 117.770 117.770 120.321 -2.551 RESID 56 (H): HA 4.255 4.255 4.433 -0.178 RESID 56 (H): C 176.790 176.790 177.180 -0.390 RESID 56 (H): CA 59.090 59.090 58.877 0.213 RESID 56 (H): CB 27.600 27.600 29.757 -2.157 RESID 56 (H): H 8.339 8.339 7.728 0.611 RESID 57 (S): N 115.350 115.350 115.195 0.155 RESID 57 (S): HA 4.245 4.245 4.231 0.014 RESID 57 (S): C 175.990 175.990 175.964 0.026 RESID 57 (S): CA 61.580 61.580 61.935 -0.355 RESID 57 (S): CB 62.280 62.280 63.147 -0.867 RESID 57 (S): H 8.137 8.137 7.862 0.275 RESID 58 (L): N 122.540 122.540 122.790 -0.250 RESID 58 (L): HA 4.162 4.162 4.138 0.024 RESID 58 (L): C 178.930 178.930 177.952 0.978 RESID 58 (L): CA 57.290 57.290 57.245 0.045 RESID 58 (L): CB 41.190 41.190 42.048 -0.858 RESID 58 (L): H 7.914 7.914 7.594 0.320 RESID 59 (I): N 118.010 118.010 118.426 -0.416 RESID 59 (I): HA 3.789 3.789 3.719 0.070 RESID 59 (I): C 178.120 178.120 177.396 0.724 RESID 59 (I): CA 63.830 63.830 65.206 -1.376 RESID 59 (I): CB 37.150 37.150 38.247 -1.097 RESID 59 (I): H 7.921 7.921 7.280 0.641 RESID 60 (E): N 119.640 119.640 119.921 -0.281 RESID 60 (E): HA 4.134 4.134 3.864 0.270 RESID 60 (E): C 177.950 177.950 177.770 0.180 RESID 60 (E): CA 57.560 57.560 59.175 -1.615 RESID 60 (E): CB 27.710 27.710 29.566 -1.855 RESID 60 (E): H 7.925 7.925 7.821 0.104 RESID 61 (E): N 118.990 118.990 116.679 2.311 RESID 61 (E): HA 4.245 4.245 4.245 -0.000 RESID 61 (E): C 177.450 177.450 177.629 -0.179 RESID 61 (E): CA 57.100 57.100 58.034 -0.934 RESID 61 (E): CB 27.620 27.620 29.838 -2.218 RESID 61 (E): H 8.048 8.048 7.738 0.310 RESID 62 (S): N 115.260 115.260 114.766 0.494 RESID 62 (S): HA 4.324 4.324 4.481 -0.157 RESID 62 (S): C 174.940 174.940 174.670 0.270 RESID 62 (S): CA 59.620 59.620 60.141 -0.520 RESID 62 (S): CB 63.130 63.130 63.900 -0.770 RESID 62 (S): H 7.893 7.893 7.558 0.335 RESID 63 (Q): N 120.400 120.400 121.624 -1.224 RESID 63 (Q): C 176.070 176.070 174.970 1.100 RESID 63 (Q): CA 55.790 55.790 55.126 0.664 RESID 63 (Q): CB 28.700 28.700 27.820 0.880 RESID 63 (Q): H 7.824 7.824 8.104 -0.281 RESID 64 (N): N 119.180 119.180 122.969 -3.789 RESID 64 (N): HA 4.695 4.695 4.824 -0.129 RESID 64 (N): C 175.300 175.300 175.032 0.268 RESID 64 (N): CA 53.280 53.280 52.895 0.385 RESID 64 (N): CB 38.340 38.340 39.884 -1.544 RESID 64 (N): H 8.059 8.059 8.142 -0.083 RESID 65 (Q): N 120.740 120.740 122.176 -1.436 RESID 65 (Q): HA 4.320 4.320 4.618 -0.298 RESID 65 (Q): C 175.890 175.890 174.787 1.103 RESID 65 (Q): CA 55.700 55.700 55.397 0.303 RESID 65 (Q): CB 28.530 28.530 30.333 -1.803 RESID 65 (Q): H 8.144 8.144 8.537 -0.393 RESID 66 (Q): N 121.070 121.070 122.655 -1.585 RESID 66 (Q): HA 4.320 4.320 4.400 -0.080 RESID 66 (Q): C 175.840 175.840 175.309 0.531 RESID 66 (Q): CA 55.610 55.610 56.166 -0.556 RESID 66 (Q): CB 28.670 28.670 30.380 -1.710 RESID 66 (Q): H 8.199 8.199 8.723 -0.524 RESID 67 (E): N 122.320 122.320 121.290 1.030 RESID 67 (E): C 175.200 175.200 175.307 -0.107 RESID 67 (E): CA 55.650 55.650 56.474 -0.824 RESID 67 (E): CB 28.410 28.410 30.224 -1.814 RESID 67 (E): H 8.194 8.194 8.476 -0.282 N HA C CA CB H RESID 3 (I): -0.524 0.382 -0.997 -1.683 -0.747 -0.218 RESID 4 (V): 2.974 0.112 -0.598 -1.777 -0.309 -0.016 RESID 5 (Q): 1.144 0.336 -1.070 -2.416 0.060 -0.349 RESID 6 (Q): 1.186 0.485 -2.041 -2.821 0.007 0.146 RESID 7 (Q): 1.713 0.211 -2.535 -1.914 -0.241 0.390 RESID 8 (N): 0.986 -0.064 -1.453 -0.696 0.149 -0.244 RESID 9 (N): -0.066 ----- -0.440 -0.510 -0.485 -0.094 RESID 10 (L): 1.491 0.084 -0.247 -0.511 -1.332 -0.010 RESID 11 (L): 1.696 -0.058 0.184 0.815 -1.660 0.646 RESID 12 (R): -0.166 -0.237 0.521 0.359 -1.226 0.299 RESID 13 (A): -0.983 0.059 1.216 -0.150 -0.755 -0.671 RESID 14 (I): -0.082 -0.139 -0.218 -0.436 -1.160 0.309 RESID 15 (E): -0.556 -0.478 -1.451 -0.869 -2.436 -0.176 RESID 16 (A): -1.692 0.076 1.748 -0.243 1.222 -0.495 RESID 17 (Q): 4.937 -0.014 -0.136 -0.991 -2.824 -0.609 RESID 18 (Q): -0.210 0.061 0.032 -1.162 -0.614 0.332 RESID 19 (H): -1.192 0.289 -1.147 -2.560 -2.109 0.238 RESID 20 (L): -1.147 -0.091 1.716 0.382 -0.368 -0.234 RESID 21 (L): 2.899 0.091 -0.883 -0.405 -0.718 0.851 RESID 22 (Q): 0.652 -0.176 0.836 0.385 -1.054 0.526 RESID 23 (L): 0.044 0.153 -0.525 -0.266 -0.865 -0.715 RESID 24 (T): 1.557 ----- -0.198 ----- ----- -0.061 RESID 25 (V): -0.494 -0.397 0.100 0.798 -0.871 0.680 RESID 26 (W): 0.241 -0.606 0.314 1.082 -1.343 -1.169 RESID 27 (G): 0.432 ----- -0.723 0.398 ----- 0.601 RESID 28 (I): 5.267 -0.426 0.885 1.188 -1.080 1.067 RESID 29 (K): -1.704 0.067 1.399 -0.012 -1.261 0.386 RESID 30 (Q): 0.859 -0.204 0.184 -1.382 -1.541 0.109 RESID 31 (L): 0.566 -0.257 0.330 -0.480 -1.198 0.412 RESID 32 (Q): -1.221 0.070 0.008 -0.584 -0.663 0.120 RESID 33 (A): 3.771 -0.016 0.792 0.562 -0.685 0.004 RESID 34 (R): -0.848 0.201 0.060 -1.228 -0.756 -0.207 RESID 35 (S): 1.825 -0.150 -0.427 1.060 -1.288 0.352 RESID 36 (G): 0.377 ----- 0.706 1.171 ----- -0.498 RESID 37 (G): 1.924 ----- -0.291 0.482 ----- 0.762 RESID 38 (R): -1.210 -0.256 0.875 0.327 -0.451 -0.430 RESID 39 (G): 0.581 ----- 0.826 0.405 ----- 0.183 RESID 40 (G): 1.275 ----- 0.606 0.248 ----- -0.435 RESID 41 (W): -5.956 -0.371 1.074 1.314 -2.136 -0.789 RESID 42 (M): -1.779 0.056 -0.388 -1.204 -1.359 -0.182 RESID 43 (E): 0.589 0.248 -0.804 -2.531 -1.337 -0.964 RESID 44 (W): 3.719 0.081 -0.250 0.080 -0.083 -0.711 RESID 45 (D): 0.322 -0.285 0.091 -0.150 -2.381 0.381 RESID 46 (R): -0.266 -0.266 0.403 0.197 -2.109 -0.270 RESID 47 (E): -2.436 0.111 -0.465 -1.328 -1.788 0.276 RESID 48 (I): 3.653 0.127 0.751 0.032 -0.439 0.602 RESID 49 (N): 0.619 -0.081 0.041 0.170 -0.104 0.086 RESID 50 (N): -1.412 0.107 -0.220 -1.426 -0.883 -0.041 RESID 51 (Y): 0.460 0.074 1.261 0.352 -1.015 0.371 RESID 52 (T): -0.642 -0.339 0.899 0.821 -1.524 0.279 RESID 53 (S): -0.253 -0.134 1.100 0.270 -1.041 0.303 RESID 54 (L): 1.250 0.172 1.587 -0.108 -1.137 0.240 RESID 55 (I): 2.640 -0.153 0.773 2.473 -1.390 0.536 RESID 56 (H): -2.551 -0.178 -0.390 0.213 -2.157 0.611 RESID 57 (S): 0.155 0.014 0.026 -0.355 -0.867 0.275 RESID 58 (L): -0.250 0.024 0.978 0.045 -0.858 0.320 RESID 59 (I): -0.416 0.070 0.724 -1.376 -1.097 0.641 RESID 60 (E): -0.281 0.270 0.180 -1.615 -1.855 0.104 RESID 61 (E): 2.311 -0.000 -0.179 -0.934 -2.218 0.310 RESID 62 (S): 0.494 -0.157 0.270 -0.520 -0.770 0.335 RESID 63 (Q): -1.224 ----- 1.100 0.664 0.880 -0.281 RESID 64 (N): -3.789 -0.129 0.268 0.385 -1.544 -0.083 RESID 65 (Q): -1.436 -0.298 1.103 0.303 -1.803 -0.393 RESID 66 (Q): -1.585 -0.080 0.531 -0.556 -1.710 -0.524 RESID 67 (E): 1.030 ----- -0.107 -0.824 -1.814 -0.282 DATA CS_STAT_INFO N RMS: 1.910 ppm Count: 66 Average Difference: -0.284 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 56 Average Difference: 0.036 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 66 Average Difference: -0.127 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 65 Average Difference: 0.285 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 59 Average Difference: 1.070 +/- 0.784 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 66 Average Difference: -0.050 +/- 0.465 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.588 -0.698 RESID 2 (G): C 174.890 174.890 174.470 0.420 RESID 2 (G): CA 45.550 45.550 45.008 0.542 RESID 2 (G): H 8.294 8.294 7.912 0.382 RESID 3 (I): N 120.800 120.800 120.833 -0.033 RESID 3 (I): HA 4.032 4.032 3.845 0.187 RESID 3 (I): C 176.740 176.740 177.503 -0.763 RESID 3 (I): CA 62.240 62.240 62.930 -0.690 RESID 3 (I): CB 37.460 37.460 38.473 -1.013 RESID 3 (I): H 7.861 7.861 8.204 -0.343 RESID 4 (V): N 121.090 121.090 119.871 1.219 RESID 4 (V): HA 3.883 3.883 3.839 0.044 RESID 4 (V): C 176.990 176.990 177.578 -0.588 RESID 4 (V): CA 63.620 63.620 65.616 -1.996 RESID 4 (V): CB 31.170 31.170 31.696 -0.526 RESID 4 (V): H 7.857 7.857 7.746 0.111 RESID 5 (Q): N 121.380 121.380 119.798 1.582 RESID 5 (Q): HA 4.235 4.235 3.894 0.341 RESID 5 (Q): C 176.960 176.960 178.006 -1.046 RESID 5 (Q): CA 56.750 56.750 59.606 -2.856 RESID 5 (Q): CB 28.250 28.250 28.121 0.129 RESID 5 (Q): H 8.051 8.051 8.652 -0.601 RESID 6 (Q): N 119.480 119.480 117.931 1.549 RESID 6 (Q): HA 4.368 4.368 3.901 0.467 RESID 6 (Q): C 176.720 176.720 178.613 -1.893 RESID 6 (Q): CA 56.120 56.120 58.965 -2.845 RESID 6 (Q): CB 28.220 28.220 28.339 -0.119 RESID 6 (Q): H 8.018 8.018 7.722 0.296 RESID 7 (Q): N 120.360 120.360 118.582 1.778 RESID 7 (Q): HA 4.189 4.189 3.976 0.213 RESID 7 (Q): C 176.180 176.180 178.622 -2.442 RESID 7 (Q): CA 56.850 56.850 58.827 -1.977 RESID 7 (Q): CB 28.080 28.080 28.330 -0.250 RESID 7 (Q): H 8.151 8.151 7.796 0.355 RESID 8 (N): N 119.230 119.230 119.051 0.179 RESID 8 (N): HA 4.452 4.452 4.413 0.039 RESID 8 (N): C 176.300 176.300 177.944 -1.644 RESID 8 (N): CA 54.800 54.800 55.886 -1.086 RESID 8 (N): CB 38.200 38.200 37.943 0.257 RESID 8 (N): H 8.256 8.256 8.660 -0.404 RESID 9 (N): N 119.840 119.840 119.501 0.339 RESID 9 (N): C 177.150 177.150 177.694 -0.544 RESID 9 (N): CA 54.940 54.940 55.651 -0.711 RESID 9 (N): CB 37.680 37.680 38.155 -0.475 RESID 9 (N): H 8.319 8.319 8.767 -0.448 RESID 10 (L): N 122.900 122.900 122.249 0.651 RESID 10 (L): HA 4.134 4.134 4.019 0.115 RESID 10 (L): C 178.050 178.050 178.307 -0.257 RESID 10 (L): CA 57.690 57.690 58.337 -0.647 RESID 10 (L): CB 40.760 40.760 41.988 -1.228 RESID 10 (L): H 8.194 8.194 8.016 0.178 RESID 11 (L): N 118.800 118.800 117.918 0.882 RESID 11 (L): HA 4.008 4.008 3.955 0.053 RESID 11 (L): C 178.830 178.830 178.967 -0.137 RESID 11 (L): CA 57.670 57.670 57.458 0.212 RESID 11 (L): CB 40.230 40.230 41.939 -1.709 RESID 11 (L): H 8.030 8.030 7.449 0.581 RESID 12 (R): N 117.710 117.710 118.465 -0.755 RESID 12 (R): HA 4.013 4.013 4.073 -0.060 RESID 12 (R): C 178.840 178.840 178.649 0.191 RESID 12 (R): CA 58.620 58.620 58.899 -0.279 RESID 12 (R): CB 29.050 29.050 30.284 -1.234 RESID 12 (R): H 7.845 7.845 7.579 0.266 RESID 13 (A): N 121.870 121.870 122.440 -0.570 RESID 13 (A): HA 4.194 4.194 4.059 0.135 RESID 13 (A): C 180.040 180.040 179.181 0.859 RESID 13 (A): CA 54.480 54.480 54.925 -0.445 RESID 13 (A): CB 17.500 17.500 18.274 -0.774 RESID 13 (A): H 7.681 7.681 8.543 -0.862 RESID 14 (I): N 118.010 118.010 118.781 -0.771 RESID 14 (I): HA 3.733 3.733 3.680 0.053 RESID 14 (I): C 177.760 177.760 178.569 -0.809 RESID 14 (I): CA 64.340 64.340 65.298 -0.958 RESID 14 (I): CB 37.200 37.200 38.105 -0.905 RESID 14 (I): H 7.975 7.975 7.556 0.419 RESID 15 (E): N 117.430 117.430 118.937 -1.507 RESID 15 (E): HA 3.952 3.952 4.379 -0.427 RESID 15 (E): C 177.030 177.030 178.002 -0.972 RESID 15 (E): CA 57.920 57.920 58.975 -1.055 RESID 15 (E): CB 27.420 27.420 29.401 -1.981 RESID 15 (E): H 8.110 8.110 7.931 0.179 RESID 16 (A): N 119.580 119.580 119.787 -0.207 RESID 16 (A): HA 4.343 4.343 4.318 0.025 RESID 16 (A): C 178.570 178.570 177.012 1.558 RESID 16 (A): CA 52.650 52.650 52.968 -0.318 RESID 16 (A): CB 18.080 18.080 17.490 0.590 RESID 16 (A): H 7.457 7.457 7.791 -0.334 RESID 17 (Q): N 118.840 118.840 113.785 5.055 RESID 17 (Q): HA 4.431 4.431 4.458 -0.027 RESID 17 (Q): C 176.160 176.160 176.359 -0.199 RESID 17 (Q): CA 54.630 54.630 55.489 -0.858 RESID 17 (Q): CB 26.380 26.380 29.210 -2.830 RESID 17 (Q): H 7.642 7.642 7.500 0.142 RESID 18 (Q): N 120.730 120.730 120.914 -0.184 RESID 18 (Q): HA 4.017 4.017 3.956 0.061 RESID 18 (Q): C 177.480 177.480 177.520 -0.040 RESID 18 (Q): CA 58.290 58.290 59.411 -1.121 RESID 18 (Q): CB 28.120 28.120 28.701 -0.581 RESID 18 (Q): H 7.975 7.975 7.556 0.419 RESID 19 (H): N 117.470 117.470 118.711 -1.241 RESID 19 (H): HA 4.674 4.674 4.384 0.290 RESID 19 (H): C 176.330 176.330 177.515 -1.185 RESID 19 (H): CA 56.960 56.960 59.608 -2.648 RESID 19 (H): CB 27.420 27.420 29.483 -2.063 RESID 19 (H): H 8.697 8.697 8.438 0.259 RESID 20 (L): N 120.410 120.410 122.116 -1.706 RESID 20 (L): HA 4.050 4.050 4.140 -0.090 RESID 20 (L): C 179.680 179.680 178.314 1.366 RESID 20 (L): CA 57.740 57.740 57.650 0.090 RESID 20 (L): CB 40.830 40.830 41.218 -0.388 RESID 20 (L): H 8.026 8.026 8.376 -0.350 RESID 21 (L): N 121.930 121.930 119.162 2.768 RESID 21 (L): HA 4.059 4.059 3.949 0.110 RESID 21 (L): C 178.540 178.540 179.369 -0.829 RESID 21 (L): CA 58.130 58.130 58.660 -0.530 RESID 21 (L): CB 40.130 40.130 40.777 -0.647 RESID 21 (L): H 8.433 8.433 7.628 0.805 RESID 22 (Q): N 118.540 118.540 117.942 0.598 RESID 22 (Q): HA 4.013 4.013 4.177 -0.164 RESID 22 (Q): C 179.430 179.430 178.633 0.797 RESID 22 (Q): CA 58.900 58.900 58.656 0.244 RESID 22 (Q): CB 27.470 27.470 28.540 -1.069 RESID 22 (Q): H 8.087 8.087 7.560 0.527 RESID 23 (L): N 120.750 120.750 121.269 -0.519 RESID 23 (L): HA 4.231 4.231 3.962 0.269 RESID 23 (L): C 178.420 178.420 178.791 -0.371 RESID 23 (L): CA 57.630 57.630 58.311 -0.681 RESID 23 (L): CB 41.290 41.290 42.105 -0.815 RESID 23 (L): H 8.013 8.013 8.628 -0.615 RESID 24 (T): N 116.790 116.790 115.514 1.276 RESID 24 (T): C 176.180 176.180 176.741 -0.561 RESID 24 (T): H 8.024 8.024 8.533 -0.509 RESID 25 (V): N 121.130 121.130 121.137 -0.007 RESID 25 (V): HA 3.575 3.575 3.847 -0.272 RESID 25 (V): C 177.600 177.600 178.080 -0.480 RESID 25 (V): CA 66.820 66.820 66.424 0.396 RESID 25 (V): CB 30.830 30.830 31.540 -0.710 RESID 25 (V): H 8.068 8.068 7.446 0.622 RESID 26 (W): N 120.520 120.520 120.283 0.237 RESID 26 (W): HA 4.180 4.180 4.654 -0.474 RESID 26 (W): C 178.700 178.700 178.736 -0.036 RESID 26 (W): CA 61.430 61.430 60.698 0.732 RESID 26 (W): CB 27.740 27.740 28.871 -1.131 RESID 26 (W): H 7.983 7.983 8.819 -0.836 RESID 27 (G): N 107.880 107.880 108.892 -1.012 RESID 27 (G): C 174.990 174.990 175.734 -0.744 RESID 27 (G): CA 47.240 47.240 47.183 0.057 RESID 27 (G): H 8.846 8.846 8.758 0.088 RESID 28 (I): N 122.330 122.330 118.277 4.053 RESID 28 (I): HA 3.612 3.612 3.851 -0.239 RESID 28 (I): C 178.030 178.030 177.369 0.661 RESID 28 (I): CA 64.860 64.860 64.301 0.559 RESID 28 (I): CB 36.510 36.510 37.450 -0.940 RESID 28 (I): H 8.427 8.427 7.945 0.482 RESID 29 (K): N 119.850 119.850 120.806 -0.956 RESID 29 (K): HA 4.022 4.022 3.943 0.079 RESID 29 (K): C 180.050 180.050 178.978 1.072 RESID 29 (K): CA 59.270 59.270 59.181 0.090 RESID 29 (K): CB 30.680 30.680 31.936 -1.256 RESID 29 (K): H 7.993 7.993 7.463 0.530 RESID 30 (Q): N 118.870 118.870 118.683 0.187 RESID 30 (Q): HA 3.840 3.840 4.085 -0.245 RESID 30 (Q): C 178.750 178.750 178.761 -0.011 RESID 30 (Q): CA 57.160 57.160 58.332 -1.172 RESID 30 (Q): CB 26.860 26.860 28.602 -1.742 RESID 30 (Q): H 7.800 7.800 7.639 0.161 RESID 31 (L): N 120.220 120.220 121.088 -0.868 RESID 31 (L): HA 3.966 3.966 4.015 -0.049 RESID 31 (L): C 179.300 179.300 178.753 0.547 RESID 31 (L): CA 57.210 57.210 58.042 -0.832 RESID 31 (L): CB 40.660 40.660 41.645 -0.985 RESID 31 (L): H 7.873 7.873 8.315 -0.442 RESID 32 (Q): N 118.830 118.830 119.085 -0.255 RESID 32 (Q): HA 3.943 3.943 3.863 0.080 RESID 32 (Q): C 177.910 177.910 178.233 -0.323 RESID 32 (Q): CA 58.220 58.220 58.935 -0.716 RESID 32 (Q): CB 28.020 28.020 28.431 -0.411 RESID 32 (Q): H 8.216 8.216 7.776 0.440 RESID 33 (A): N 121.340 121.340 119.266 2.074 RESID 33 (A): HA 4.185 4.185 4.096 0.089 RESID 33 (A): C 179.050 179.050 177.955 1.095 RESID 33 (A): CA 53.460 53.460 53.613 -0.153 RESID 33 (A): CB 17.720 17.720 18.327 -0.607 RESID 33 (A): H 7.647 7.647 7.532 0.115 RESID 34 (R): N 117.580 117.580 117.844 -0.264 RESID 34 (R): HA 4.306 4.306 4.210 0.096 RESID 34 (R): C 176.800 176.800 176.529 0.271 RESID 34 (R): CA 56.230 56.230 56.767 -0.537 RESID 34 (R): CB 29.650 29.650 30.835 -1.185 RESID 34 (R): H 7.612 7.612 8.147 -0.535 RESID 35 (S): N 114.960 114.960 114.199 0.761 RESID 35 (S): HA 4.343 4.343 4.538 -0.195 RESID 35 (S): C 175.290 175.290 175.935 -0.645 RESID 35 (S): CA 58.930 58.930 57.935 0.995 RESID 35 (S): CB 63.370 63.370 64.617 -1.247 RESID 35 (S): H 7.827 7.827 7.714 0.113 RESID 36 (G): N 110.340 110.340 111.028 -0.688 RESID 36 (G): C 174.840 174.840 174.029 0.811 RESID 36 (G): CA 45.340 45.340 44.194 1.146 RESID 36 (G): H 8.132 8.132 8.704 -0.572 RESID 37 (G): N 108.880 108.880 106.860 2.020 RESID 37 (G): C 174.400 174.400 174.694 -0.294 RESID 37 (G): CA 44.970 44.970 44.490 0.480 RESID 37 (G): H 8.190 8.190 7.450 0.740 RESID 38 (R): N 120.630 120.630 121.902 -1.272 RESID 38 (R): HA 4.315 4.315 4.511 -0.196 RESID 38 (R): C 176.900 176.900 175.984 0.916 RESID 38 (R): CA 56.050 56.050 55.697 0.353 RESID 38 (R): CB 29.750 29.750 29.649 0.101 RESID 38 (R): H 8.118 8.118 8.422 -0.304 RESID 39 (G): N 109.360 109.360 108.496 0.864 RESID 39 (G): C 174.690 174.690 173.955 0.735 RESID 39 (G): CA 45.120 45.120 44.577 0.543 RESID 39 (G): H 8.374 8.374 8.090 0.284 RESID 40 (G): N 109.060 109.060 107.736 1.324 RESID 40 (G): C 174.680 174.680 174.030 0.650 RESID 40 (G): CA 45.080 45.080 44.789 0.291 RESID 40 (G): H 7.995 7.995 8.422 -0.427 RESID 41 (W): N 121.260 121.260 127.166 -5.906 RESID 41 (W): HA 4.399 4.399 4.748 -0.349 RESID 41 (W): C 177.300 177.300 176.277 1.023 RESID 41 (W): CA 58.580 58.580 57.335 1.245 RESID 41 (W): CB 28.690 28.690 30.813 -2.123 RESID 41 (W): H 8.176 8.176 8.953 -0.777 RESID 42 (M): N 118.570 118.570 120.225 -1.655 RESID 42 (M): HA 4.185 4.185 4.114 0.071 RESID 42 (M): C 177.930 177.930 178.351 -0.421 RESID 42 (M): CA 57.460 57.460 58.840 -1.381 RESID 42 (M): CB 30.920 30.920 32.311 -1.391 RESID 42 (M): H 8.120 8.120 8.309 -0.189 RESID 43 (E): N 119.600 119.600 118.998 0.602 RESID 43 (E): HA 4.199 4.199 3.972 0.227 RESID 43 (E): C 177.980 177.980 178.715 -0.735 RESID 43 (E): CA 57.520 57.520 60.044 -2.523 RESID 43 (E): CB 27.560 27.560 28.990 -1.430 RESID 43 (E): H 7.834 7.834 8.751 -0.917 RESID 44 (W): N 120.890 120.890 117.261 3.629 RESID 44 (W): HA 4.492 4.492 4.398 0.094 RESID 44 (W): C 177.480 177.480 177.736 -0.256 RESID 44 (W): CA 58.960 58.960 59.061 -0.101 RESID 44 (W): CB 28.420 28.420 28.547 -0.127 RESID 44 (W): H 7.824 7.824 8.589 -0.765 RESID 45 (D): N 118.210 118.210 117.768 0.442 RESID 45 (D): HA 4.352 4.352 4.644 -0.292 RESID 45 (D): C 177.070 177.070 176.971 0.099 RESID 45 (D): CA 55.950 55.950 55.986 -0.036 RESID 45 (D): CB 38.260 38.260 40.645 -2.385 RESID 45 (D): H 8.325 8.325 7.839 0.486 RESID 46 (R): N 119.510 119.510 119.787 -0.277 RESID 46 (R): HA 4.101 4.101 4.363 -0.262 RESID 46 (R): C 178.410 178.410 177.972 0.438 RESID 46 (R): CA 58.440 58.440 58.258 0.182 RESID 46 (R): CB 29.190 29.190 31.255 -2.065 RESID 46 (R): H 7.860 7.860 8.284 -0.424 RESID 47 (E): N 118.470 118.470 120.908 -2.438 RESID 47 (E): HA 4.287 4.287 4.166 0.121 RESID 47 (E): C 178.170 178.170 178.628 -0.458 RESID 47 (E): CA 57.810 57.810 59.118 -1.308 RESID 47 (E): CB 27.720 27.720 29.464 -1.744 RESID 47 (E): H 7.874 7.874 7.692 0.182 RESID 48 (I): N 118.800 118.800 115.119 3.681 RESID 48 (I): HA 3.929 3.929 3.794 0.135 RESID 48 (I): C 178.060 178.060 177.305 0.755 RESID 48 (I): CA 64.030 64.030 63.995 0.035 RESID 48 (I): CB 36.990 36.990 37.428 -0.438 RESID 48 (I): H 8.199 8.199 7.581 0.618 RESID 49 (N): N 119.580 119.580 118.958 0.622 RESID 49 (N): HA 4.599 4.599 4.676 -0.077 RESID 49 (N): C 177.110 177.110 177.063 0.047 RESID 49 (N): CA 55.700 55.700 55.526 0.174 RESID 49 (N): CB 38.080 38.080 38.181 -0.101 RESID 49 (N): H 8.085 8.085 7.994 0.091 RESID 50 (N): N 118.690 118.690 120.100 -1.410 RESID 50 (N): HA 4.534 4.534 4.422 0.112 RESID 50 (N): C 177.120 177.120 177.337 -0.217 RESID 50 (N): CA 55.060 55.060 56.482 -1.422 RESID 50 (N): CB 37.680 37.680 38.556 -0.876 RESID 50 (N): H 8.020 8.020 8.056 -0.036 RESID 51 (Y): N 118.430 118.430 117.962 0.468 RESID 51 (Y): HA 4.534 4.534 4.456 0.078 RESID 51 (Y): C 177.480 177.480 176.217 1.263 RESID 51 (Y): CA 60.430 60.430 60.076 0.354 RESID 51 (Y): CB 37.710 37.710 38.722 -1.012 RESID 51 (Y): H 8.106 8.106 7.729 0.377 RESID 52 (T): N 114.470 114.470 115.104 -0.634 RESID 52 (T): HA 3.943 3.943 4.280 -0.337 RESID 52 (T): C 176.970 176.970 176.064 0.906 RESID 52 (T): CA 66.220 66.220 65.397 0.823 RESID 52 (T): CB 67.580 67.580 69.100 -1.520 RESID 52 (T): H 8.247 8.247 7.963 0.284 RESID 53 (S): N 118.260 118.260 118.494 -0.234 RESID 53 (S): HA 4.338 4.338 4.462 -0.124 RESID 53 (S): C 176.990 176.990 175.878 1.112 RESID 53 (S): CA 61.300 61.300 61.005 0.295 RESID 53 (S): CB 62.020 62.020 63.072 -1.052 RESID 53 (S): H 8.064 8.064 7.753 0.311 RESID 54 (L): N 123.950 123.950 122.551 1.399 RESID 54 (L): HA 4.250 4.250 4.079 0.171 RESID 54 (L): C 179.060 179.060 177.363 1.697 RESID 54 (L): CA 57.690 57.690 57.735 -0.045 RESID 54 (L): CB 40.990 40.990 42.123 -1.133 RESID 54 (L): H 7.631 7.631 7.374 0.257 RESID 55 (I): N 118.770 118.770 116.089 2.681 RESID 55 (I): HA 3.719 3.719 3.898 -0.179 RESID 55 (I): C 177.570 177.570 176.839 0.731 RESID 55 (I): CA 64.520 64.520 62.047 2.474 RESID 55 (I): CB 36.460 36.460 37.941 -1.481 RESID 55 (I): H 8.051 8.051 7.513 0.538 RESID 56 (H): N 117.770 117.770 120.505 -2.735 RESID 56 (H): HA 4.255 4.255 4.431 -0.176 RESID 56 (H): C 176.790 176.790 177.142 -0.352 RESID 56 (H): CA 59.090 59.090 59.201 -0.111 RESID 56 (H): CB 27.600 27.600 29.727 -2.127 RESID 56 (H): H 8.339 8.339 7.762 0.577 RESID 57 (S): N 115.350 115.350 115.049 0.301 RESID 57 (S): HA 4.245 4.245 4.278 -0.033 RESID 57 (S): C 175.990 175.990 175.976 0.014 RESID 57 (S): CA 61.580 61.580 61.033 0.547 RESID 57 (S): CB 62.280 62.280 62.859 -0.580 RESID 57 (S): H 8.137 8.137 7.803 0.334 RESID 58 (L): N 122.540 122.540 123.380 -0.840 RESID 58 (L): HA 4.162 4.162 4.144 0.018 RESID 58 (L): C 178.930 178.930 178.335 0.595 RESID 58 (L): CA 57.290 57.290 57.335 -0.045 RESID 58 (L): CB 41.190 41.190 42.171 -0.981 RESID 58 (L): H 7.914 7.914 7.545 0.369 RESID 59 (I): N 118.010 118.010 119.257 -1.247 RESID 59 (I): HA 3.789 3.789 3.624 0.165 RESID 59 (I): C 178.120 178.120 177.332 0.788 RESID 59 (I): CA 63.830 63.830 65.728 -1.898 RESID 59 (I): CB 37.150 37.150 37.953 -0.803 RESID 59 (I): H 7.921 7.921 7.465 0.456 RESID 60 (E): N 119.640 119.640 119.230 0.410 RESID 60 (E): HA 4.134 4.134 3.813 0.321 RESID 60 (E): C 177.950 177.950 177.837 0.113 RESID 60 (E): CA 57.560 57.560 59.298 -1.738 RESID 60 (E): CB 27.710 27.710 29.464 -1.754 RESID 60 (E): H 7.925 7.925 7.678 0.247 RESID 61 (E): N 118.990 118.990 116.496 2.494 RESID 61 (E): HA 4.245 4.245 4.238 0.007 RESID 61 (E): C 177.450 177.450 178.008 -0.558 RESID 61 (E): CA 57.100 57.100 58.082 -0.982 RESID 61 (E): CB 27.620 27.620 29.796 -2.176 RESID 61 (E): H 8.048 8.048 7.552 0.496 RESID 62 (S): N 115.260 115.260 114.911 0.349 RESID 62 (S): HA 4.324 4.324 4.418 -0.094 RESID 62 (S): C 174.940 174.940 174.817 0.123 RESID 62 (S): CA 59.620 59.620 60.230 -0.610 RESID 62 (S): CB 63.130 63.130 63.821 -0.691 RESID 62 (S): H 7.893 7.893 7.550 0.343 RESID 63 (Q): N 120.400 120.400 120.676 -0.276 RESID 63 (Q): C 176.070 176.070 175.034 1.036 RESID 63 (Q): CA 55.790 55.790 55.336 0.454 RESID 63 (Q): CB 28.700 28.700 28.208 0.492 RESID 63 (Q): H 7.824 7.824 8.031 -0.207 RESID 64 (N): N 119.180 119.180 123.338 -4.158 RESID 64 (N): HA 4.695 4.695 4.804 -0.109 RESID 64 (N): C 175.300 175.300 174.970 0.330 RESID 64 (N): CA 53.280 53.280 52.831 0.448 RESID 64 (N): CB 38.340 38.340 39.913 -1.573 RESID 64 (N): H 8.059 8.059 8.287 -0.228 RESID 65 (Q): N 120.740 120.740 121.962 -1.222 RESID 65 (Q): HA 4.320 4.320 4.629 -0.309 RESID 65 (Q): C 175.890 175.890 174.788 1.102 RESID 65 (Q): CA 55.700 55.700 55.366 0.334 RESID 65 (Q): CB 28.530 28.530 30.465 -1.935 RESID 65 (Q): H 8.144 8.144 8.531 -0.387 RESID 66 (Q): N 121.070 121.070 121.730 -0.660 RESID 66 (Q): HA 4.320 4.320 4.379 -0.059 RESID 66 (Q): C 175.840 175.840 175.158 0.682 RESID 66 (Q): CA 55.610 55.610 56.200 -0.590 RESID 66 (Q): CB 28.670 28.670 30.349 -1.679 RESID 66 (Q): H 8.199 8.199 8.714 -0.515 RESID 67 (E): N 122.320 122.320 121.277 1.043 RESID 67 (E): C 175.200 175.200 175.290 -0.090 RESID 67 (E): CA 55.650 55.650 56.520 -0.869 RESID 67 (E): CB 28.410 28.410 30.239 -1.829 RESID 67 (E): H 8.194 8.194 8.468 -0.274 N HA C CA CB H RESID 3 (I): -0.033 0.187 -0.763 -0.690 -1.013 -0.343 RESID 4 (V): 1.219 0.044 -0.588 -1.996 -0.526 0.111 RESID 5 (Q): 1.582 0.341 -1.046 -2.856 0.129 -0.601 RESID 6 (Q): 1.549 0.467 -1.893 -2.845 -0.119 0.296 RESID 7 (Q): 1.778 0.213 -2.442 -1.977 -0.250 0.355 RESID 8 (N): 0.179 0.039 -1.644 -1.086 0.257 -0.404 RESID 9 (N): 0.339 ----- -0.544 -0.711 -0.475 -0.448 RESID 10 (L): 0.651 0.115 -0.257 -0.647 -1.228 0.178 RESID 11 (L): 0.882 0.053 -0.137 0.212 -1.709 0.581 RESID 12 (R): -0.755 -0.060 0.191 -0.279 -1.234 0.266 RESID 13 (A): -0.570 0.135 0.859 -0.445 -0.774 -0.862 RESID 14 (I): -0.771 0.053 -0.809 -0.958 -0.905 0.419 RESID 15 (E): -1.507 -0.427 -0.972 -1.055 -1.981 0.179 RESID 16 (A): -0.207 0.025 1.558 -0.318 0.590 -0.334 RESID 17 (Q): 5.055 -0.027 -0.199 -0.858 -2.830 0.142 RESID 18 (Q): -0.184 0.061 -0.040 -1.121 -0.581 0.419 RESID 19 (H): -1.241 0.290 -1.185 -2.648 -2.063 0.259 RESID 20 (L): -1.706 -0.090 1.366 0.090 -0.388 -0.350 RESID 21 (L): 2.768 0.110 -0.829 -0.530 -0.647 0.805 RESID 22 (Q): 0.598 -0.164 0.797 0.244 -1.069 0.527 RESID 23 (L): -0.519 0.269 -0.371 -0.681 -0.815 -0.615 RESID 24 (T): 1.276 ----- -0.561 ----- ----- -0.509 RESID 25 (V): -0.007 -0.272 -0.480 0.396 -0.710 0.622 RESID 26 (W): 0.237 -0.474 -0.036 0.732 -1.131 -0.836 RESID 27 (G): -1.012 ----- -0.744 0.057 ----- 0.088 RESID 28 (I): 4.053 -0.239 0.661 0.559 -0.940 0.482 RESID 29 (K): -0.956 0.079 1.072 0.090 -1.256 0.530 RESID 30 (Q): 0.187 -0.245 -0.011 -1.172 -1.742 0.161 RESID 31 (L): -0.868 -0.049 0.547 -0.832 -0.985 -0.442 RESID 32 (Q): -0.255 0.080 -0.323 -0.716 -0.411 0.440 RESID 33 (A): 2.074 0.089 1.095 -0.153 -0.607 0.115 RESID 34 (R): -0.264 0.096 0.271 -0.537 -1.185 -0.535 RESID 35 (S): 0.761 -0.195 -0.645 0.995 -1.247 0.113 RESID 36 (G): -0.688 ----- 0.811 1.146 ----- -0.572 RESID 37 (G): 2.020 ----- -0.294 0.480 ----- 0.740 RESID 38 (R): -1.272 -0.196 0.916 0.353 0.101 -0.304 RESID 39 (G): 0.864 ----- 0.735 0.543 ----- 0.284 RESID 40 (G): 1.324 ----- 0.650 0.291 ----- -0.427 RESID 41 (W): -5.906 -0.349 1.023 1.245 -2.123 -0.777 RESID 42 (M): -1.655 0.071 -0.421 -1.381 -1.391 -0.189 RESID 43 (E): 0.602 0.227 -0.735 -2.523 -1.430 -0.917 RESID 44 (W): 3.629 0.094 -0.256 -0.101 -0.127 -0.765 RESID 45 (D): 0.442 -0.292 0.099 -0.036 -2.385 0.486 RESID 46 (R): -0.277 -0.262 0.438 0.182 -2.065 -0.424 RESID 47 (E): -2.438 0.121 -0.458 -1.308 -1.744 0.182 RESID 48 (I): 3.681 0.135 0.755 0.035 -0.438 0.618 RESID 49 (N): 0.622 -0.077 0.047 0.174 -0.101 0.091 RESID 50 (N): -1.410 0.112 -0.217 -1.422 -0.876 -0.036 RESID 51 (Y): 0.468 0.078 1.263 0.354 -1.012 0.377 RESID 52 (T): -0.634 -0.337 0.906 0.823 -1.520 0.284 RESID 53 (S): -0.234 -0.124 1.112 0.295 -1.052 0.311 RESID 54 (L): 1.399 0.171 1.697 -0.045 -1.133 0.257 RESID 55 (I): 2.681 -0.179 0.731 2.474 -1.481 0.538 RESID 56 (H): -2.735 -0.176 -0.352 -0.111 -2.127 0.577 RESID 57 (S): 0.301 -0.033 0.014 0.547 -0.580 0.334 RESID 58 (L): -0.840 0.018 0.595 -0.045 -0.981 0.369 RESID 59 (I): -1.247 0.165 0.788 -1.898 -0.803 0.456 RESID 60 (E): 0.410 0.321 0.113 -1.738 -1.754 0.247 RESID 61 (E): 2.494 0.007 -0.558 -0.982 -2.176 0.496 RESID 62 (S): 0.349 -0.094 0.123 -0.610 -0.691 0.343 RESID 63 (Q): -0.276 ----- 1.036 0.454 0.492 -0.207 RESID 64 (N): -4.158 -0.109 0.330 0.448 -1.573 -0.228 RESID 65 (Q): -1.222 -0.309 1.102 0.334 -1.935 -0.387 RESID 66 (Q): -0.660 -0.059 0.682 -0.590 -1.679 -0.515 RESID 67 (E): 1.043 ----- -0.090 -0.869 -1.829 -0.274 DATA CS_STAT_INFO N RMS: 1.775 ppm Count: 66 Average Difference: -0.156 +/- 1.781 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 56 Average Difference: 0.010 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 66 Average Difference: -0.074 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 65 Average Difference: 0.380 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 59 Average Difference: 1.055 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 66 Average Difference: -0.033 +/- 0.456 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.463 -0.573 RESID 2 (G): C 174.890 174.890 174.554 0.336 RESID 2 (G): CA 45.550 45.550 45.011 0.539 RESID 2 (G): H 8.294 8.294 7.917 0.377 RESID 3 (I): N 120.800 120.800 120.991 -0.191 RESID 3 (I): HA 4.032 4.032 3.818 0.214 RESID 3 (I): C 176.740 176.740 177.598 -0.858 RESID 3 (I): CA 62.240 62.240 63.068 -0.828 RESID 3 (I): CB 37.460 37.460 38.424 -0.964 RESID 3 (I): H 7.861 7.861 8.173 -0.312 RESID 4 (V): N 121.090 121.090 119.789 1.301 RESID 4 (V): HA 3.883 3.883 3.791 0.092 RESID 4 (V): C 176.990 176.990 177.699 -0.709 RESID 4 (V): CA 63.620 63.620 65.857 -2.237 RESID 4 (V): CB 31.170 31.170 31.616 -0.446 RESID 4 (V): H 7.857 7.857 7.815 0.042 RESID 5 (Q): N 121.380 121.380 119.786 1.594 RESID 5 (Q): HA 4.235 4.235 3.896 0.339 RESID 5 (Q): C 176.960 176.960 178.037 -1.077 RESID 5 (Q): CA 56.750 56.750 59.577 -2.827 RESID 5 (Q): CB 28.250 28.250 28.158 0.092 RESID 5 (Q): H 8.051 8.051 8.636 -0.585 RESID 6 (Q): N 119.480 119.480 118.076 1.404 RESID 6 (Q): HA 4.368 4.368 3.902 0.466 RESID 6 (Q): C 176.720 176.720 178.678 -1.958 RESID 6 (Q): CA 56.120 56.120 58.996 -2.876 RESID 6 (Q): CB 28.220 28.220 28.361 -0.141 RESID 6 (Q): H 8.018 8.018 7.732 0.286 RESID 7 (Q): N 120.360 120.360 118.315 2.045 RESID 7 (Q): HA 4.189 4.189 4.012 0.177 RESID 7 (Q): C 176.180 176.180 178.697 -2.517 RESID 7 (Q): CA 56.850 56.850 58.798 -1.948 RESID 7 (Q): CB 28.080 28.080 28.387 -0.307 RESID 7 (Q): H 8.151 8.151 7.710 0.441 RESID 8 (N): N 119.230 119.230 118.777 0.453 RESID 8 (N): HA 4.452 4.452 4.517 -0.065 RESID 8 (N): C 176.300 176.300 177.834 -1.534 RESID 8 (N): CA 54.800 54.800 55.685 -0.885 RESID 8 (N): CB 38.200 38.200 38.101 0.099 RESID 8 (N): H 8.256 8.256 8.621 -0.365 RESID 9 (N): N 119.840 119.840 119.823 0.017 RESID 9 (N): C 177.150 177.150 177.454 -0.304 RESID 9 (N): CA 54.940 54.940 55.370 -0.430 RESID 9 (N): CB 37.680 37.680 38.426 -0.746 RESID 9 (N): H 8.319 8.319 8.706 -0.387 RESID 10 (L): N 122.900 122.900 122.577 0.323 RESID 10 (L): HA 4.134 4.134 4.035 0.099 RESID 10 (L): C 178.050 178.050 178.141 -0.091 RESID 10 (L): CA 57.690 57.690 58.360 -0.670 RESID 10 (L): CB 40.760 40.760 42.032 -1.272 RESID 10 (L): H 8.194 8.194 8.163 0.031 RESID 11 (L): N 118.800 118.800 117.581 1.219 RESID 11 (L): HA 4.008 4.008 3.949 0.059 RESID 11 (L): C 178.830 178.830 178.943 -0.113 RESID 11 (L): CA 57.670 57.670 57.469 0.201 RESID 11 (L): CB 40.230 40.230 41.956 -1.726 RESID 11 (L): H 8.030 8.030 7.390 0.640 RESID 12 (R): N 117.710 117.710 117.994 -0.284 RESID 12 (R): HA 4.013 4.013 4.111 -0.098 RESID 12 (R): C 178.840 178.840 178.466 0.374 RESID 12 (R): CA 58.620 58.620 58.786 -0.166 RESID 12 (R): CB 29.050 29.050 30.276 -1.226 RESID 12 (R): H 7.845 7.845 7.419 0.426 RESID 13 (A): N 121.870 121.870 122.306 -0.436 RESID 13 (A): HA 4.194 4.194 4.105 0.089 RESID 13 (A): C 180.040 180.040 179.033 1.007 RESID 13 (A): CA 54.480 54.480 54.680 -0.200 RESID 13 (A): CB 17.500 17.500 18.225 -0.725 RESID 13 (A): H 7.681 7.681 8.520 -0.839 RESID 14 (I): N 118.010 118.010 118.006 0.004 RESID 14 (I): HA 3.733 3.733 3.731 0.002 RESID 14 (I): C 177.760 177.760 178.216 -0.456 RESID 14 (I): CA 64.340 64.340 64.987 -0.647 RESID 14 (I): CB 37.200 37.200 38.379 -1.179 RESID 14 (I): H 7.975 7.975 7.510 0.465 RESID 15 (E): N 117.430 117.430 118.377 -0.947 RESID 15 (E): HA 3.952 3.952 4.416 -0.464 RESID 15 (E): C 177.030 177.030 178.098 -1.068 RESID 15 (E): CA 57.920 57.920 58.847 -0.927 RESID 15 (E): CB 27.420 27.420 29.731 -2.311 RESID 15 (E): H 8.110 8.110 8.220 -0.110 RESID 16 (A): N 119.580 119.580 119.586 -0.006 RESID 16 (A): HA 4.343 4.343 4.315 0.028 RESID 16 (A): C 178.570 178.570 177.041 1.529 RESID 16 (A): CA 52.650 52.650 52.767 -0.117 RESID 16 (A): CB 18.080 18.080 17.214 0.866 RESID 16 (A): H 7.457 7.457 7.967 -0.510 RESID 17 (Q): N 118.840 118.840 114.033 4.807 RESID 17 (Q): HA 4.431 4.431 4.475 -0.044 RESID 17 (Q): C 176.160 176.160 176.377 -0.217 RESID 17 (Q): CA 54.630 54.630 55.527 -0.897 RESID 17 (Q): CB 26.380 26.380 29.364 -2.984 RESID 17 (Q): H 7.642 7.642 8.016 -0.374 RESID 18 (Q): N 120.730 120.730 120.909 -0.179 RESID 18 (Q): HA 4.017 4.017 3.956 0.061 RESID 18 (Q): C 177.480 177.480 177.487 -0.007 RESID 18 (Q): CA 58.290 58.290 59.422 -1.132 RESID 18 (Q): CB 28.120 28.120 28.729 -0.609 RESID 18 (Q): H 7.975 7.975 7.591 0.384 RESID 19 (H): N 117.470 117.470 118.716 -1.246 RESID 19 (H): HA 4.674 4.674 4.386 0.288 RESID 19 (H): C 176.330 176.330 177.487 -1.157 RESID 19 (H): CA 56.960 56.960 59.575 -2.615 RESID 19 (H): CB 27.420 27.420 29.490 -2.070 RESID 19 (H): H 8.697 8.697 8.447 0.250 RESID 20 (L): N 120.410 120.410 122.003 -1.593 RESID 20 (L): HA 4.050 4.050 4.136 -0.086 RESID 20 (L): C 179.680 179.680 178.319 1.361 RESID 20 (L): CA 57.740 57.740 57.616 0.124 RESID 20 (L): CB 40.830 40.830 41.183 -0.353 RESID 20 (L): H 8.026 8.026 8.394 -0.368 RESID 21 (L): N 121.930 121.930 119.354 2.576 RESID 21 (L): HA 4.059 4.059 3.958 0.101 RESID 21 (L): C 178.540 178.540 179.313 -0.773 RESID 21 (L): CA 58.130 58.130 58.668 -0.538 RESID 21 (L): CB 40.130 40.130 40.705 -0.575 RESID 21 (L): H 8.433 8.433 7.620 0.813 RESID 22 (Q): N 118.540 118.540 117.973 0.567 RESID 22 (Q): HA 4.013 4.013 4.153 -0.140 RESID 22 (Q): C 179.430 179.430 178.684 0.746 RESID 22 (Q): CA 58.900 58.900 58.750 0.150 RESID 22 (Q): CB 27.470 27.470 28.424 -0.954 RESID 22 (Q): H 8.087 8.087 7.611 0.476 RESID 23 (L): N 120.750 120.750 120.930 -0.180 RESID 23 (L): HA 4.231 4.231 4.004 0.227 RESID 23 (L): C 178.420 178.420 178.886 -0.466 RESID 23 (L): CA 57.630 57.630 58.147 -0.517 RESID 23 (L): CB 41.290 41.290 42.124 -0.834 RESID 23 (L): H 8.013 8.013 8.704 -0.691 RESID 24 (T): N 116.790 116.790 115.658 1.132 RESID 24 (T): C 176.180 176.180 176.733 -0.553 RESID 24 (T): H 8.024 8.024 8.431 -0.407 RESID 25 (V): N 121.130 121.130 121.398 -0.268 RESID 25 (V): HA 3.575 3.575 3.895 -0.320 RESID 25 (V): C 177.600 177.600 177.927 -0.327 RESID 25 (V): CA 66.820 66.820 66.284 0.536 RESID 25 (V): CB 30.830 30.830 31.584 -0.754 RESID 25 (V): H 8.068 8.068 7.515 0.553 RESID 26 (W): N 120.520 120.520 120.311 0.209 RESID 26 (W): HA 4.180 4.180 4.715 -0.535 RESID 26 (W): C 178.700 178.700 178.628 0.072 RESID 26 (W): CA 61.430 61.430 60.533 0.896 RESID 26 (W): CB 27.740 27.740 28.970 -1.230 RESID 26 (W): H 7.983 7.983 8.901 -0.918 RESID 27 (G): N 107.880 107.880 108.686 -0.806 RESID 27 (G): C 174.990 174.990 175.757 -0.767 RESID 27 (G): CA 47.240 47.240 47.044 0.197 RESID 27 (G): H 8.846 8.846 8.623 0.223 RESID 28 (I): N 122.330 122.330 117.779 4.551 RESID 28 (I): HA 3.612 3.612 3.902 -0.290 RESID 28 (I): C 178.030 178.030 177.289 0.741 RESID 28 (I): CA 64.860 64.860 64.085 0.774 RESID 28 (I): CB 36.510 36.510 37.478 -0.968 RESID 28 (I): H 8.427 8.427 7.752 0.675 RESID 29 (K): N 119.850 119.850 121.131 -1.281 RESID 29 (K): HA 4.022 4.022 3.982 0.040 RESID 29 (K): C 180.050 180.050 178.796 1.254 RESID 29 (K): CA 59.270 59.270 59.127 0.144 RESID 29 (K): CB 30.680 30.680 31.980 -1.300 RESID 29 (K): H 7.993 7.993 7.498 0.495 RESID 30 (Q): N 118.870 118.870 118.582 0.288 RESID 30 (Q): HA 3.840 3.840 4.068 -0.228 RESID 30 (Q): C 178.750 178.750 178.585 0.165 RESID 30 (Q): CA 57.160 57.160 58.374 -1.214 RESID 30 (Q): CB 26.860 26.860 28.460 -1.600 RESID 30 (Q): H 7.800 7.800 7.717 0.083 RESID 31 (L): N 120.220 120.220 120.554 -0.334 RESID 31 (L): HA 3.966 3.966 4.160 -0.194 RESID 31 (L): C 179.300 179.300 178.809 0.491 RESID 31 (L): CA 57.210 57.210 57.915 -0.705 RESID 31 (L): CB 40.660 40.660 41.746 -1.086 RESID 31 (L): H 7.873 7.873 7.747 0.126 RESID 32 (Q): N 118.830 118.830 119.626 -0.796 RESID 32 (Q): HA 3.943 3.943 3.885 0.058 RESID 32 (Q): C 177.910 177.910 178.306 -0.396 RESID 32 (Q): CA 58.220 58.220 58.886 -0.666 RESID 32 (Q): CB 28.020 28.020 28.477 -0.457 RESID 32 (Q): H 8.216 8.216 7.849 0.367 RESID 33 (A): N 121.340 121.340 119.246 2.094 RESID 33 (A): HA 4.185 4.185 4.129 0.056 RESID 33 (A): C 179.050 179.050 177.860 1.190 RESID 33 (A): CA 53.460 53.460 53.366 0.094 RESID 33 (A): CB 17.720 17.720 18.351 -0.631 RESID 33 (A): H 7.647 7.647 7.607 0.040 RESID 34 (R): N 117.580 117.580 118.147 -0.567 RESID 34 (R): HA 4.306 4.306 4.155 0.151 RESID 34 (R): C 176.800 176.800 176.786 0.014 RESID 34 (R): CA 56.230 56.230 57.087 -0.857 RESID 34 (R): CB 29.650 29.650 30.590 -0.940 RESID 34 (R): H 7.612 7.612 8.062 -0.450 RESID 35 (S): N 114.960 114.960 113.744 1.216 RESID 35 (S): HA 4.343 4.343 4.490 -0.147 RESID 35 (S): C 175.290 175.290 175.859 -0.569 RESID 35 (S): CA 58.930 58.930 58.078 0.852 RESID 35 (S): CB 63.370 63.370 64.555 -1.185 RESID 35 (S): H 7.827 7.827 7.599 0.228 RESID 36 (G): N 110.340 110.340 110.472 -0.132 RESID 36 (G): C 174.840 174.840 174.044 0.796 RESID 36 (G): CA 45.340 45.340 44.164 1.176 RESID 36 (G): H 8.132 8.132 8.647 -0.515 RESID 37 (G): N 108.880 108.880 106.911 1.969 RESID 37 (G): C 174.400 174.400 174.559 -0.159 RESID 37 (G): CA 44.970 44.970 44.468 0.503 RESID 37 (G): H 8.190 8.190 7.437 0.753 RESID 38 (R): N 120.630 120.630 121.636 -1.006 RESID 38 (R): HA 4.315 4.315 4.582 -0.267 RESID 38 (R): C 176.900 176.900 175.990 0.910 RESID 38 (R): CA 56.050 56.050 55.758 0.292 RESID 38 (R): CB 29.750 29.750 30.265 -0.515 RESID 38 (R): H 8.118 8.118 8.518 -0.400 RESID 39 (G): N 109.360 109.360 108.722 0.638 RESID 39 (G): C 174.690 174.690 173.879 0.811 RESID 39 (G): CA 45.120 45.120 44.658 0.461 RESID 39 (G): H 8.374 8.374 8.156 0.218 RESID 40 (G): N 109.060 109.060 107.744 1.316 RESID 40 (G): C 174.680 174.680 174.072 0.608 RESID 40 (G): CA 45.080 45.080 44.817 0.263 RESID 40 (G): H 7.995 7.995 8.427 -0.432 RESID 41 (W): N 121.260 121.260 127.233 -5.973 RESID 41 (W): HA 4.399 4.399 4.761 -0.362 RESID 41 (W): C 177.300 177.300 176.240 1.060 RESID 41 (W): CA 58.580 58.580 57.262 1.318 RESID 41 (W): CB 28.690 28.690 30.802 -2.112 RESID 41 (W): H 8.176 8.176 8.962 -0.786 RESID 42 (M): N 118.570 118.570 120.176 -1.606 RESID 42 (M): HA 4.185 4.185 4.126 0.059 RESID 42 (M): C 177.930 177.930 178.253 -0.323 RESID 42 (M): CA 57.460 57.460 58.818 -1.357 RESID 42 (M): CB 30.920 30.920 32.290 -1.370 RESID 42 (M): H 8.120 8.120 8.316 -0.196 RESID 43 (E): N 119.600 119.600 119.116 0.484 RESID 43 (E): HA 4.199 4.199 3.968 0.231 RESID 43 (E): C 177.980 177.980 178.770 -0.790 RESID 43 (E): CA 57.520 57.520 60.034 -2.514 RESID 43 (E): CB 27.560 27.560 28.954 -1.394 RESID 43 (E): H 7.834 7.834 8.767 -0.933 RESID 44 (W): N 120.890 120.890 117.233 3.657 RESID 44 (W): HA 4.492 4.492 4.411 0.081 RESID 44 (W): C 177.480 177.480 177.778 -0.298 RESID 44 (W): CA 58.960 58.960 59.010 -0.050 RESID 44 (W): CB 28.420 28.420 28.522 -0.102 RESID 44 (W): H 7.824 7.824 8.608 -0.784 RESID 45 (D): N 118.210 118.210 117.809 0.401 RESID 45 (D): HA 4.352 4.352 4.626 -0.274 RESID 45 (D): C 177.070 177.070 176.993 0.077 RESID 45 (D): CA 55.950 55.950 56.115 -0.165 RESID 45 (D): CB 38.260 38.260 40.665 -2.405 RESID 45 (D): H 8.325 8.325 7.824 0.501 RESID 46 (R): N 119.510 119.510 119.746 -0.236 RESID 46 (R): HA 4.101 4.101 4.364 -0.263 RESID 46 (R): C 178.410 178.410 178.009 0.401 RESID 46 (R): CA 58.440 58.440 58.274 0.166 RESID 46 (R): CB 29.190 29.190 31.277 -2.087 RESID 46 (R): H 7.860 7.860 8.197 -0.337 RESID 47 (E): N 118.470 118.470 120.910 -2.440 RESID 47 (E): HA 4.287 4.287 4.172 0.115 RESID 47 (E): C 178.170 178.170 178.630 -0.460 RESID 47 (E): CA 57.810 57.810 59.134 -1.324 RESID 47 (E): CB 27.720 27.720 29.498 -1.778 RESID 47 (E): H 7.874 7.874 7.596 0.278 RESID 48 (I): N 118.800 118.800 115.134 3.666 RESID 48 (I): HA 3.929 3.929 3.794 0.135 RESID 48 (I): C 178.060 178.060 177.304 0.756 RESID 48 (I): CA 64.030 64.030 63.991 0.039 RESID 48 (I): CB 36.990 36.990 37.423 -0.433 RESID 48 (I): H 8.199 8.199 7.590 0.609 RESID 49 (N): N 119.580 119.580 118.961 0.619 RESID 49 (N): HA 4.599 4.599 4.677 -0.078 RESID 49 (N): C 177.110 177.110 177.063 0.047 RESID 49 (N): CA 55.700 55.700 55.528 0.172 RESID 49 (N): CB 38.080 38.080 38.184 -0.104 RESID 49 (N): H 8.085 8.085 7.995 0.090 RESID 50 (N): N 118.690 118.690 120.100 -1.410 RESID 50 (N): HA 4.534 4.534 4.424 0.110 RESID 50 (N): C 177.120 177.120 177.336 -0.216 RESID 50 (N): CA 55.060 55.060 56.482 -1.422 RESID 50 (N): CB 37.680 37.680 38.559 -0.879 RESID 50 (N): H 8.020 8.020 8.057 -0.037 RESID 51 (Y): N 118.430 118.430 117.964 0.466 RESID 51 (Y): HA 4.534 4.534 4.457 0.077 RESID 51 (Y): C 177.480 177.480 176.217 1.263 RESID 51 (Y): CA 60.430 60.430 60.077 0.353 RESID 51 (Y): CB 37.710 37.710 38.721 -1.012 RESID 51 (Y): H 8.106 8.106 7.730 0.376 RESID 52 (T): N 114.470 114.470 115.103 -0.633 RESID 52 (T): HA 3.943 3.943 4.282 -0.339 RESID 52 (T): C 176.970 176.970 176.066 0.904 RESID 52 (T): CA 66.220 66.220 65.395 0.825 RESID 52 (T): CB 67.580 67.580 69.105 -1.525 RESID 52 (T): H 8.247 8.247 7.964 0.283 RESID 53 (S): N 118.260 118.260 118.503 -0.243 RESID 53 (S): HA 4.338 4.338 4.462 -0.124 RESID 53 (S): C 176.990 176.990 175.882 1.108 RESID 53 (S): CA 61.300 61.300 61.008 0.291 RESID 53 (S): CB 62.020 62.020 63.069 -1.049 RESID 53 (S): H 8.064 8.064 7.755 0.309 RESID 54 (L): N 123.950 123.950 122.961 0.989 RESID 54 (L): HA 4.250 4.250 4.079 0.171 RESID 54 (L): C 179.060 179.060 177.714 1.346 RESID 54 (L): CA 57.690 57.690 57.654 0.035 RESID 54 (L): CB 40.990 40.990 42.153 -1.163 RESID 54 (L): H 7.631 7.631 7.359 0.272 RESID 55 (I): N 118.770 118.770 116.299 2.471 RESID 55 (I): HA 3.719 3.719 3.867 -0.148 RESID 55 (I): C 177.570 177.570 176.690 0.880 RESID 55 (I): CA 64.520 64.520 62.107 2.413 RESID 55 (I): CB 36.460 36.460 37.804 -1.344 RESID 55 (I): H 8.051 8.051 7.522 0.529 RESID 56 (H): N 117.770 117.770 120.533 -2.763 RESID 56 (H): HA 4.255 4.255 4.432 -0.177 RESID 56 (H): C 176.790 176.790 177.200 -0.410 RESID 56 (H): CA 59.090 59.090 59.234 -0.144 RESID 56 (H): CB 27.600 27.600 29.683 -2.083 RESID 56 (H): H 8.339 8.339 7.773 0.566 RESID 57 (S): N 115.350 115.350 115.516 -0.166 RESID 57 (S): HA 4.245 4.245 4.216 0.029 RESID 57 (S): C 175.990 175.990 176.042 -0.052 RESID 57 (S): CA 61.580 61.580 61.592 -0.012 RESID 57 (S): CB 62.280 62.280 62.792 -0.512 RESID 57 (S): H 8.137 8.137 7.822 0.315 RESID 58 (L): N 122.540 122.540 123.445 -0.905 RESID 58 (L): HA 4.162 4.162 4.100 0.062 RESID 58 (L): C 178.930 178.930 178.322 0.608 RESID 58 (L): CA 57.290 57.290 57.663 -0.373 RESID 58 (L): CB 41.190 41.190 42.122 -0.932 RESID 58 (L): H 7.914 7.914 7.568 0.346 RESID 59 (I): N 118.010 118.010 119.769 -1.759 RESID 59 (I): HA 3.789 3.789 3.581 0.208 RESID 59 (I): C 178.120 178.120 177.791 0.329 RESID 59 (I): CA 63.830 63.830 65.775 -1.945 RESID 59 (I): CB 37.150 37.150 37.984 -0.834 RESID 59 (I): H 7.921 7.921 7.486 0.435 RESID 60 (E): N 119.640 119.640 119.226 0.414 RESID 60 (E): HA 4.134 4.134 3.754 0.380 RESID 60 (E): C 177.950 177.950 177.897 0.053 RESID 60 (E): CA 57.560 57.560 59.366 -1.806 RESID 60 (E): CB 27.710 27.710 29.328 -1.619 RESID 60 (E): H 7.925 7.925 7.778 0.147 RESID 61 (E): N 118.990 118.990 116.807 2.183 RESID 61 (E): HA 4.245 4.245 4.136 0.109 RESID 61 (E): C 177.450 177.450 178.062 -0.612 RESID 61 (E): CA 57.100 57.100 58.659 -1.559 RESID 61 (E): CB 27.620 27.620 30.036 -2.416 RESID 61 (E): H 8.048 8.048 7.587 0.461 RESID 62 (S): N 115.260 115.260 114.557 0.703 RESID 62 (S): HA 4.324 4.324 4.224 0.100 RESID 62 (S): C 174.940 174.940 177.298 -2.358 RESID 62 (S): CA 59.620 59.620 60.618 -0.998 RESID 62 (S): CB 63.130 63.130 62.965 0.165 RESID 62 (S): H 7.893 7.893 7.615 0.278 RESID 63 (Q): N 120.400 120.400 120.964 -0.564 RESID 63 (Q): C 176.070 176.070 175.226 0.844 RESID 63 (Q): CA 55.790 55.790 55.867 -0.077 RESID 63 (Q): CB 28.700 28.700 27.256 1.444 RESID 63 (Q): H 7.824 7.824 7.938 -0.114 RESID 64 (N): N 119.180 119.180 117.967 1.213 RESID 64 (N): HA 4.695 4.695 4.380 0.315 RESID 64 (N): C 175.300 175.300 174.440 0.860 RESID 64 (N): CA 53.280 53.280 54.538 -1.258 RESID 64 (N): CB 38.340 38.340 38.706 -0.367 RESID 64 (N): H 8.059 8.059 8.466 -0.407 RESID 65 (Q): N 120.740 120.740 123.654 -2.914 RESID 65 (Q): HA 4.320 4.320 4.563 -0.243 RESID 65 (Q): C 175.890 175.890 174.864 1.026 RESID 65 (Q): CA 55.700 55.700 55.474 0.226 RESID 65 (Q): CB 28.530 28.530 31.653 -3.123 RESID 65 (Q): H 8.144 8.144 8.274 -0.130 RESID 66 (Q): N 121.070 121.070 119.470 1.600 RESID 66 (Q): HA 4.320 4.320 4.379 -0.059 RESID 66 (Q): C 175.840 175.840 174.806 1.034 RESID 66 (Q): CA 55.610 55.610 56.281 -0.671 RESID 66 (Q): CB 28.670 28.670 29.803 -1.133 RESID 66 (Q): H 8.199 8.199 8.656 -0.457 RESID 67 (E): N 122.320 122.320 121.427 0.893 RESID 67 (E): C 175.200 175.200 175.309 -0.109 RESID 67 (E): CA 55.650 55.650 56.497 -0.847 RESID 67 (E): CB 28.410 28.410 30.286 -1.876 RESID 67 (E): H 8.194 8.194 8.504 -0.310 N HA C CA CB H RESID 3 (I): -0.191 0.214 -0.858 -0.828 -0.964 -0.312 RESID 4 (V): 1.301 0.092 -0.709 -2.237 -0.446 0.042 RESID 5 (Q): 1.594 0.339 -1.077 -2.827 0.092 -0.585 RESID 6 (Q): 1.404 0.466 -1.958 -2.876 -0.141 0.286 RESID 7 (Q): 2.045 0.177 -2.517 -1.948 -0.307 0.441 RESID 8 (N): 0.453 -0.065 -1.534 -0.885 0.099 -0.365 RESID 9 (N): 0.017 ----- -0.304 -0.430 -0.746 -0.387 RESID 10 (L): 0.323 0.099 -0.091 -0.670 -1.272 0.031 RESID 11 (L): 1.219 0.059 -0.113 0.201 -1.726 0.640 RESID 12 (R): -0.284 -0.098 0.374 -0.166 -1.226 0.426 RESID 13 (A): -0.436 0.089 1.007 -0.200 -0.725 -0.839 RESID 14 (I): 0.004 0.002 -0.456 -0.647 -1.179 0.465 RESID 15 (E): -0.947 -0.464 -1.068 -0.927 -2.311 -0.110 RESID 16 (A): -0.006 0.028 1.529 -0.117 0.866 -0.510 RESID 17 (Q): 4.807 -0.044 -0.217 -0.897 -2.984 -0.374 RESID 18 (Q): -0.179 0.061 -0.007 -1.132 -0.609 0.384 RESID 19 (H): -1.246 0.288 -1.157 -2.615 -2.070 0.250 RESID 20 (L): -1.593 -0.086 1.361 0.124 -0.353 -0.368 RESID 21 (L): 2.576 0.101 -0.773 -0.538 -0.575 0.813 RESID 22 (Q): 0.567 -0.140 0.746 0.150 -0.954 0.476 RESID 23 (L): -0.180 0.227 -0.466 -0.517 -0.834 -0.691 RESID 24 (T): 1.132 ----- -0.553 ----- ----- -0.407 RESID 25 (V): -0.268 -0.320 -0.327 0.536 -0.754 0.553 RESID 26 (W): 0.209 -0.535 0.072 0.896 -1.230 -0.918 RESID 27 (G): -0.806 ----- -0.767 0.197 ----- 0.223 RESID 28 (I): 4.551 -0.290 0.741 0.774 -0.968 0.675 RESID 29 (K): -1.281 0.040 1.254 0.144 -1.300 0.495 RESID 30 (Q): 0.288 -0.228 0.165 -1.214 -1.600 0.083 RESID 31 (L): -0.334 -0.194 0.491 -0.705 -1.086 0.126 RESID 32 (Q): -0.796 0.058 -0.396 -0.666 -0.457 0.367 RESID 33 (A): 2.094 0.056 1.190 0.094 -0.631 0.040 RESID 34 (R): -0.567 0.151 0.014 -0.857 -0.940 -0.450 RESID 35 (S): 1.216 -0.147 -0.569 0.852 -1.185 0.228 RESID 36 (G): -0.132 ----- 0.796 1.176 ----- -0.515 RESID 37 (G): 1.969 ----- -0.159 0.503 ----- 0.753 RESID 38 (R): -1.006 -0.267 0.910 0.292 -0.515 -0.400 RESID 39 (G): 0.638 ----- 0.811 0.461 ----- 0.218 RESID 40 (G): 1.316 ----- 0.608 0.263 ----- -0.432 RESID 41 (W): -5.973 -0.362 1.060 1.318 -2.112 -0.786 RESID 42 (M): -1.606 0.059 -0.323 -1.357 -1.370 -0.196 RESID 43 (E): 0.484 0.231 -0.790 -2.514 -1.394 -0.933 RESID 44 (W): 3.657 0.081 -0.298 -0.050 -0.102 -0.784 RESID 45 (D): 0.401 -0.274 0.077 -0.165 -2.405 0.501 RESID 46 (R): -0.236 -0.263 0.401 0.166 -2.087 -0.337 RESID 47 (E): -2.440 0.115 -0.460 -1.324 -1.778 0.278 RESID 48 (I): 3.666 0.135 0.756 0.039 -0.433 0.609 RESID 49 (N): 0.619 -0.078 0.047 0.172 -0.104 0.090 RESID 50 (N): -1.410 0.110 -0.216 -1.422 -0.879 -0.037 RESID 51 (Y): 0.466 0.077 1.263 0.353 -1.012 0.376 RESID 52 (T): -0.633 -0.339 0.904 0.825 -1.525 0.283 RESID 53 (S): -0.243 -0.124 1.108 0.291 -1.049 0.309 RESID 54 (L): 0.989 0.171 1.346 0.035 -1.163 0.272 RESID 55 (I): 2.471 -0.148 0.880 2.413 -1.344 0.529 RESID 56 (H): -2.763 -0.177 -0.410 -0.144 -2.083 0.566 RESID 57 (S): -0.166 0.029 -0.052 -0.012 -0.512 0.315 RESID 58 (L): -0.905 0.062 0.608 -0.373 -0.932 0.346 RESID 59 (I): -1.759 0.208 0.329 -1.945 -0.834 0.435 RESID 60 (E): 0.414 0.380 0.053 -1.806 -1.619 0.147 RESID 61 (E): 2.183 0.109 -0.612 -1.559 -2.416 0.461 RESID 62 (S): 0.703 0.100 -2.358 -0.998 0.165 0.278 RESID 63 (Q): -0.564 ----- 0.844 -0.077 1.444 -0.114 RESID 64 (N): 1.213 0.315 0.860 -1.258 -0.367 -0.407 RESID 65 (Q): -2.914 -0.243 1.026 0.226 -3.123 -0.130 RESID 66 (Q): 1.600 -0.059 1.034 -0.671 -1.133 -0.457 RESID 67 (E): 0.893 ----- -0.109 -0.847 -1.876 -0.310 DATA CS_STAT_INFO N RMS: 1.735 ppm Count: 66 Average Difference: -0.258 +/- 1.729 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 56 Average Difference: 0.004 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 66 Average Difference: -0.050 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 65 Average Difference: 0.421 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 59 Average Difference: 1.035 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 66 Average Difference: -0.031 +/- 0.457 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.619 -0.729 RESID 2 (G): C 174.890 174.890 174.480 0.410 RESID 2 (G): CA 45.550 45.550 45.012 0.538 RESID 2 (G): H 8.294 8.294 7.912 0.382 RESID 3 (I): N 120.800 120.800 120.768 0.032 RESID 3 (I): HA 4.032 4.032 3.841 0.191 RESID 3 (I): C 176.740 176.740 177.410 -0.670 RESID 3 (I): CA 62.240 62.240 62.954 -0.714 RESID 3 (I): CB 37.460 37.460 38.455 -0.994 RESID 3 (I): H 7.861 7.861 8.215 -0.354 RESID 4 (V): N 121.090 121.090 119.512 1.578 RESID 4 (V): HA 3.883 3.883 3.859 0.024 RESID 4 (V): C 176.990 176.990 177.569 -0.579 RESID 4 (V): CA 63.620 63.620 65.309 -1.689 RESID 4 (V): CB 31.170 31.170 31.766 -0.596 RESID 4 (V): H 7.857 7.857 7.735 0.122 RESID 5 (Q): N 121.380 121.380 119.918 1.462 RESID 5 (Q): HA 4.235 4.235 3.905 0.330 RESID 5 (Q): C 176.960 176.960 178.059 -1.099 RESID 5 (Q): CA 56.750 56.750 59.585 -2.835 RESID 5 (Q): CB 28.250 28.250 28.155 0.095 RESID 5 (Q): H 8.051 8.051 8.607 -0.556 RESID 6 (Q): N 119.480 119.480 117.953 1.527 RESID 6 (Q): HA 4.368 4.368 3.932 0.436 RESID 6 (Q): C 176.720 176.720 178.647 -1.927 RESID 6 (Q): CA 56.120 56.120 58.983 -2.863 RESID 6 (Q): CB 28.220 28.220 28.323 -0.103 RESID 6 (Q): H 8.018 8.018 7.718 0.300 RESID 7 (Q): N 120.360 120.360 118.082 2.278 RESID 7 (Q): HA 4.189 4.189 4.049 0.140 RESID 7 (Q): C 176.180 176.180 178.698 -2.518 RESID 7 (Q): CA 56.850 56.850 58.610 -1.760 RESID 7 (Q): CB 28.080 28.080 28.327 -0.247 RESID 7 (Q): H 8.151 8.151 7.973 0.178 RESID 8 (N): N 119.230 119.230 118.722 0.508 RESID 8 (N): HA 4.452 4.452 4.632 -0.180 RESID 8 (N): C 176.300 176.300 177.528 -1.228 RESID 8 (N): CA 54.800 54.800 55.369 -0.569 RESID 8 (N): CB 38.200 38.200 38.349 -0.149 RESID 8 (N): H 8.256 8.256 8.559 -0.303 RESID 9 (N): N 119.840 119.840 120.258 -0.418 RESID 9 (N): C 177.150 177.150 177.431 -0.281 RESID 9 (N): CA 54.940 54.940 55.242 -0.302 RESID 9 (N): CB 37.680 37.680 38.435 -0.755 RESID 9 (N): H 8.319 8.319 8.697 -0.378 RESID 10 (L): N 122.900 122.900 121.975 0.925 RESID 10 (L): HA 4.134 4.134 4.043 0.091 RESID 10 (L): C 178.050 178.050 178.203 -0.153 RESID 10 (L): CA 57.690 57.690 58.256 -0.566 RESID 10 (L): CB 40.760 40.760 42.022 -1.262 RESID 10 (L): H 8.194 8.194 8.389 -0.195 RESID 11 (L): N 118.800 118.800 117.878 0.922 RESID 11 (L): HA 4.008 4.008 3.999 0.009 RESID 11 (L): C 178.830 178.830 178.818 0.012 RESID 11 (L): CA 57.670 57.670 57.231 0.439 RESID 11 (L): CB 40.230 40.230 41.985 -1.755 RESID 11 (L): H 8.030 8.030 7.540 0.490 RESID 12 (R): N 117.710 117.710 118.444 -0.734 RESID 12 (R): HA 4.013 4.013 4.032 -0.019 RESID 12 (R): C 178.840 178.840 178.592 0.248 RESID 12 (R): CA 58.620 58.620 59.011 -0.391 RESID 12 (R): CB 29.050 29.050 30.189 -1.139 RESID 12 (R): H 7.845 7.845 7.487 0.358 RESID 13 (A): N 121.870 121.870 122.217 -0.347 RESID 13 (A): HA 4.194 4.194 4.104 0.090 RESID 13 (A): C 180.040 180.040 179.078 0.962 RESID 13 (A): CA 54.480 54.480 54.850 -0.370 RESID 13 (A): CB 17.500 17.500 18.262 -0.762 RESID 13 (A): H 7.681 7.681 8.544 -0.863 RESID 14 (I): N 118.010 118.010 118.423 -0.413 RESID 14 (I): HA 3.733 3.733 3.720 0.013 RESID 14 (I): C 177.760 177.760 178.272 -0.512 RESID 14 (I): CA 64.340 64.340 64.956 -0.616 RESID 14 (I): CB 37.200 37.200 38.096 -0.896 RESID 14 (I): H 7.975 7.975 7.468 0.507 RESID 15 (E): N 117.430 117.430 118.717 -1.287 RESID 15 (E): HA 3.952 3.952 4.421 -0.469 RESID 15 (E): C 177.030 177.030 177.883 -0.853 RESID 15 (E): CA 57.920 57.920 59.011 -1.091 RESID 15 (E): CB 27.420 27.420 29.548 -2.128 RESID 15 (E): H 8.110 8.110 7.956 0.154 RESID 16 (A): N 119.580 119.580 119.600 -0.020 RESID 16 (A): HA 4.343 4.343 4.312 0.031 RESID 16 (A): C 178.570 178.570 177.011 1.559 RESID 16 (A): CA 52.650 52.650 52.789 -0.140 RESID 16 (A): CB 18.080 18.080 17.240 0.840 RESID 16 (A): H 7.457 7.457 7.960 -0.503 RESID 17 (Q): N 118.840 118.840 113.909 4.931 RESID 17 (Q): HA 4.431 4.431 4.467 -0.036 RESID 17 (Q): C 176.160 176.160 176.336 -0.176 RESID 17 (Q): CA 54.630 54.630 55.566 -0.936 RESID 17 (Q): CB 26.380 26.380 29.370 -2.990 RESID 17 (Q): H 7.642 7.642 8.020 -0.378 RESID 18 (Q): N 120.730 120.730 120.949 -0.219 RESID 18 (Q): HA 4.017 4.017 3.954 0.063 RESID 18 (Q): C 177.480 177.480 177.493 -0.013 RESID 18 (Q): CA 58.290 58.290 59.447 -1.157 RESID 18 (Q): CB 28.120 28.120 28.732 -0.612 RESID 18 (Q): H 7.975 7.975 7.607 0.368 RESID 19 (H): N 117.470 117.470 118.743 -1.273 RESID 19 (H): HA 4.674 4.674 4.381 0.293 RESID 19 (H): C 176.330 176.330 177.512 -1.182 RESID 19 (H): CA 56.960 56.960 59.549 -2.589 RESID 19 (H): CB 27.420 27.420 29.504 -2.084 RESID 19 (H): H 8.697 8.697 8.455 0.242 RESID 20 (L): N 120.410 120.410 121.947 -1.537 RESID 20 (L): HA 4.050 4.050 4.131 -0.081 RESID 20 (L): C 179.680 179.680 178.331 1.349 RESID 20 (L): CA 57.740 57.740 57.610 0.130 RESID 20 (L): CB 40.830 40.830 41.189 -0.359 RESID 20 (L): H 8.026 8.026 8.390 -0.364 RESID 21 (L): N 121.930 121.930 119.372 2.558 RESID 21 (L): HA 4.059 4.059 3.962 0.097 RESID 21 (L): C 178.540 178.540 179.367 -0.827 RESID 21 (L): CA 58.130 58.130 58.703 -0.573 RESID 21 (L): CB 40.130 40.130 40.764 -0.634 RESID 21 (L): H 8.433 8.433 7.620 0.813 RESID 22 (Q): N 118.540 118.540 117.679 0.861 RESID 22 (Q): HA 4.013 4.013 4.167 -0.154 RESID 22 (Q): C 179.430 179.430 178.799 0.631 RESID 22 (Q): CA 58.900 58.900 58.480 0.420 RESID 22 (Q): CB 27.470 27.470 28.475 -1.005 RESID 22 (Q): H 8.087 8.087 7.625 0.462 RESID 23 (L): N 120.750 120.750 121.080 -0.330 RESID 23 (L): HA 4.231 4.231 4.084 0.147 RESID 23 (L): C 178.420 178.420 178.669 -0.249 RESID 23 (L): CA 57.630 57.630 57.984 -0.354 RESID 23 (L): CB 41.290 41.290 42.166 -0.876 RESID 23 (L): H 8.013 8.013 8.666 -0.653 RESID 24 (T): N 116.790 116.790 116.242 0.548 RESID 24 (T): C 176.180 176.180 176.721 -0.541 RESID 24 (T): H 8.024 8.024 8.578 -0.554 RESID 25 (V): N 121.130 121.130 120.724 0.406 RESID 25 (V): HA 3.575 3.575 3.900 -0.325 RESID 25 (V): C 177.600 177.600 177.908 -0.308 RESID 25 (V): CA 66.820 66.820 66.299 0.521 RESID 25 (V): CB 30.830 30.830 31.539 -0.709 RESID 25 (V): H 8.068 8.068 7.490 0.578 RESID 26 (W): N 120.520 120.520 120.554 -0.034 RESID 26 (W): HA 4.180 4.180 4.695 -0.515 RESID 26 (W): C 178.700 178.700 178.554 0.146 RESID 26 (W): CA 61.430 61.430 60.510 0.920 RESID 26 (W): CB 27.740 27.740 29.017 -1.277 RESID 26 (W): H 7.983 7.983 8.156 -0.173 RESID 27 (G): N 107.880 107.880 108.314 -0.434 RESID 27 (G): C 174.990 174.990 175.988 -0.998 RESID 27 (G): CA 47.240 47.240 47.223 0.017 RESID 27 (G): H 8.846 8.846 8.839 0.007 RESID 28 (I): N 122.330 122.330 117.401 4.929 RESID 28 (I): HA 3.612 3.612 3.929 -0.317 RESID 28 (I): C 178.030 178.030 177.229 0.801 RESID 28 (I): CA 64.860 64.860 64.043 0.817 RESID 28 (I): CB 36.510 36.510 37.486 -0.976 RESID 28 (I): H 8.427 8.427 7.653 0.774 RESID 29 (K): N 119.850 119.850 121.333 -1.483 RESID 29 (K): HA 4.022 4.022 3.933 0.089 RESID 29 (K): C 180.050 180.050 178.891 1.159 RESID 29 (K): CA 59.270 59.270 59.274 -0.004 RESID 29 (K): CB 30.680 30.680 31.899 -1.219 RESID 29 (K): H 7.993 7.993 7.504 0.489 RESID 30 (Q): N 118.870 118.870 118.166 0.704 RESID 30 (Q): HA 3.840 3.840 4.088 -0.248 RESID 30 (Q): C 178.750 178.750 178.575 0.175 RESID 30 (Q): CA 57.160 57.160 58.302 -1.142 RESID 30 (Q): CB 26.860 26.860 28.464 -1.604 RESID 30 (Q): H 7.800 7.800 7.773 0.027 RESID 31 (L): N 120.220 120.220 120.938 -0.718 RESID 31 (L): HA 3.966 3.966 4.150 -0.184 RESID 31 (L): C 179.300 179.300 178.850 0.450 RESID 31 (L): CA 57.210 57.210 57.908 -0.698 RESID 31 (L): CB 40.660 40.660 41.747 -1.087 RESID 31 (L): H 7.873 7.873 7.505 0.368 RESID 32 (Q): N 118.830 118.830 119.651 -0.821 RESID 32 (Q): HA 3.943 3.943 3.850 0.093 RESID 32 (Q): C 177.910 177.910 178.024 -0.114 RESID 32 (Q): CA 58.220 58.220 58.947 -0.727 RESID 32 (Q): CB 28.020 28.020 28.620 -0.600 RESID 32 (Q): H 8.216 8.216 8.051 0.165 RESID 33 (A): N 121.340 121.340 118.161 3.179 RESID 33 (A): HA 4.185 4.185 4.123 0.062 RESID 33 (A): C 179.050 179.050 178.147 0.903 RESID 33 (A): CA 53.460 53.460 53.300 0.160 RESID 33 (A): CB 17.720 17.720 18.374 -0.654 RESID 33 (A): H 7.647 7.647 7.517 0.130 RESID 34 (R): N 117.580 117.580 118.064 -0.484 RESID 34 (R): HA 4.306 4.306 4.161 0.145 RESID 34 (R): C 176.800 176.800 176.739 0.061 RESID 34 (R): CA 56.230 56.230 57.036 -0.806 RESID 34 (R): CB 29.650 29.650 30.591 -0.941 RESID 34 (R): H 7.612 7.612 8.070 -0.458 RESID 35 (S): N 114.960 114.960 113.716 1.244 RESID 35 (S): HA 4.343 4.343 4.500 -0.157 RESID 35 (S): C 175.290 175.290 175.827 -0.537 RESID 35 (S): CA 58.930 58.930 58.059 0.871 RESID 35 (S): CB 63.370 63.370 64.593 -1.223 RESID 35 (S): H 7.827 7.827 7.588 0.239 RESID 36 (G): N 110.340 110.340 110.470 -0.130 RESID 36 (G): C 174.840 174.840 173.971 0.869 RESID 36 (G): CA 45.340 45.340 44.214 1.126 RESID 36 (G): H 8.132 8.132 8.653 -0.521 RESID 37 (G): N 108.880 108.880 107.031 1.849 RESID 37 (G): C 174.400 174.400 174.610 -0.210 RESID 37 (G): CA 44.970 44.970 44.456 0.514 RESID 37 (G): H 8.190 8.190 7.439 0.751 RESID 38 (R): N 120.630 120.630 122.011 -1.381 RESID 38 (R): HA 4.315 4.315 4.529 -0.214 RESID 38 (R): C 176.900 176.900 175.886 1.014 RESID 38 (R): CA 56.050 56.050 55.716 0.334 RESID 38 (R): CB 29.750 29.750 29.633 0.117 RESID 38 (R): H 8.118 8.118 8.493 -0.375 RESID 39 (G): N 109.360 109.360 108.709 0.651 RESID 39 (G): C 174.690 174.690 173.885 0.805 RESID 39 (G): CA 45.120 45.120 44.620 0.500 RESID 39 (G): H 8.374 8.374 8.188 0.186 RESID 40 (G): N 109.060 109.060 107.612 1.448 RESID 40 (G): C 174.680 174.680 174.046 0.634 RESID 40 (G): CA 45.080 45.080 44.876 0.204 RESID 40 (G): H 7.995 7.995 8.393 -0.398 RESID 41 (W): N 121.260 121.260 127.147 -5.887 RESID 41 (W): HA 4.399 4.399 4.799 -0.400 RESID 41 (W): C 177.300 177.300 175.800 1.500 RESID 41 (W): CA 58.580 58.580 57.026 1.554 RESID 41 (W): CB 28.690 28.690 30.575 -1.885 RESID 41 (W): H 8.176 8.176 8.950 -0.774 RESID 42 (M): N 118.570 118.570 119.954 -1.384 RESID 42 (M): HA 4.185 4.185 4.447 -0.262 RESID 42 (M): C 177.930 177.930 178.149 -0.219 RESID 42 (M): CA 57.460 57.460 58.396 -0.936 RESID 42 (M): CB 30.920 30.920 32.362 -1.442 RESID 42 (M): H 8.120 8.120 8.093 0.027 RESID 43 (E): N 119.600 119.600 119.254 0.346 RESID 43 (E): HA 4.199 4.199 3.949 0.250 RESID 43 (E): C 177.980 177.980 178.935 -0.955 RESID 43 (E): CA 57.520 57.520 60.240 -2.720 RESID 43 (E): CB 27.560 27.560 28.915 -1.355 RESID 43 (E): H 7.834 7.834 8.961 -1.127 RESID 44 (W): N 120.890 120.890 116.706 4.184 RESID 44 (W): HA 4.492 4.492 4.569 -0.077 RESID 44 (W): C 177.480 177.480 177.533 -0.053 RESID 44 (W): CA 58.960 58.960 57.409 1.551 RESID 44 (W): CB 28.420 28.420 28.357 0.063 RESID 44 (W): H 7.824 7.824 8.050 -0.226 RESID 45 (D): N 118.210 118.210 119.274 -1.064 RESID 45 (D): HA 4.352 4.352 4.673 -0.321 RESID 45 (D): C 177.070 177.070 176.956 0.114 RESID 45 (D): CA 55.950 55.950 56.404 -0.454 RESID 45 (D): CB 38.260 38.260 40.793 -2.533 RESID 45 (D): H 8.325 8.325 8.826 -0.501 RESID 46 (R): N 119.510 119.510 119.556 -0.046 RESID 46 (R): HA 4.101 4.101 4.365 -0.264 RESID 46 (R): C 178.410 178.410 177.931 0.479 RESID 46 (R): CA 58.440 58.440 58.213 0.227 RESID 46 (R): CB 29.190 29.190 31.263 -2.073 RESID 46 (R): H 7.860 7.860 7.559 0.301 RESID 47 (E): N 118.470 118.470 120.799 -2.329 RESID 47 (E): HA 4.287 4.287 4.177 0.110 RESID 47 (E): C 178.170 178.170 178.610 -0.440 RESID 47 (E): CA 57.810 57.810 59.093 -1.283 RESID 47 (E): CB 27.720 27.720 29.489 -1.770 RESID 47 (E): H 7.874 7.874 7.825 0.049 RESID 48 (I): N 118.800 118.800 115.162 3.638 RESID 48 (I): HA 3.929 3.929 3.811 0.118 RESID 48 (I): C 178.060 178.060 177.307 0.753 RESID 48 (I): CA 64.030 64.030 63.976 0.054 RESID 48 (I): CB 36.990 36.990 37.434 -0.445 RESID 48 (I): H 8.199 8.199 7.600 0.599 RESID 49 (N): N 119.580 119.580 118.967 0.613 RESID 49 (N): HA 4.599 4.599 4.682 -0.083 RESID 49 (N): C 177.110 177.110 177.068 0.042 RESID 49 (N): CA 55.700 55.700 55.530 0.170 RESID 49 (N): CB 38.080 38.080 38.187 -0.107 RESID 49 (N): H 8.085 8.085 8.003 0.082 RESID 50 (N): N 118.690 118.690 120.104 -1.414 RESID 50 (N): HA 4.534 4.534 4.428 0.106 RESID 50 (N): C 177.120 177.120 177.340 -0.220 RESID 50 (N): CA 55.060 55.060 56.487 -1.427 RESID 50 (N): CB 37.680 37.680 38.566 -0.886 RESID 50 (N): H 8.020 8.020 8.064 -0.044 RESID 51 (Y): N 118.430 118.430 117.973 0.457 RESID 51 (Y): HA 4.534 4.534 4.463 0.071 RESID 51 (Y): C 177.480 177.480 176.221 1.259 RESID 51 (Y): CA 60.430 60.430 60.079 0.351 RESID 51 (Y): CB 37.710 37.710 38.730 -1.020 RESID 51 (Y): H 8.106 8.106 7.739 0.367 RESID 52 (T): N 114.470 114.470 115.115 -0.645 RESID 52 (T): HA 3.943 3.943 4.283 -0.340 RESID 52 (T): C 176.970 176.970 176.068 0.902 RESID 52 (T): CA 66.220 66.220 65.399 0.821 RESID 52 (T): CB 67.580 67.580 69.106 -1.526 RESID 52 (T): H 8.247 8.247 7.970 0.277 RESID 53 (S): N 118.260 118.260 118.521 -0.261 RESID 53 (S): HA 4.338 4.338 4.471 -0.133 RESID 53 (S): C 176.990 176.990 175.892 1.098 RESID 53 (S): CA 61.300 61.300 61.046 0.254 RESID 53 (S): CB 62.020 62.020 63.058 -1.038 RESID 53 (S): H 8.064 8.064 7.763 0.301 RESID 54 (L): N 123.950 123.950 122.807 1.143 RESID 54 (L): HA 4.250 4.250 4.076 0.174 RESID 54 (L): C 179.060 179.060 177.559 1.501 RESID 54 (L): CA 57.690 57.690 57.855 -0.165 RESID 54 (L): CB 40.990 40.990 42.128 -1.138 RESID 54 (L): H 7.631 7.631 7.404 0.227 RESID 55 (I): N 118.770 118.770 116.252 2.518 RESID 55 (I): HA 3.719 3.719 3.854 -0.135 RESID 55 (I): C 177.570 177.570 176.756 0.814 RESID 55 (I): CA 64.520 64.520 62.132 2.388 RESID 55 (I): CB 36.460 36.460 37.770 -1.310 RESID 55 (I): H 8.051 8.051 7.525 0.526 RESID 56 (H): N 117.770 117.770 120.248 -2.478 RESID 56 (H): HA 4.255 4.255 4.448 -0.193 RESID 56 (H): C 176.790 176.790 177.167 -0.377 RESID 56 (H): CA 59.090 59.090 58.904 0.187 RESID 56 (H): CB 27.600 27.600 29.840 -2.240 RESID 56 (H): H 8.339 8.339 7.739 0.600 RESID 57 (S): N 115.350 115.350 115.357 -0.007 RESID 57 (S): HA 4.245 4.245 4.222 0.023 RESID 57 (S): C 175.990 175.990 175.964 0.026 RESID 57 (S): CA 61.580 61.580 62.123 -0.543 RESID 57 (S): CB 62.280 62.280 63.248 -0.968 RESID 57 (S): H 8.137 8.137 7.903 0.234 RESID 58 (L): N 122.540 122.540 122.984 -0.444 RESID 58 (L): HA 4.162 4.162 4.125 0.037 RESID 58 (L): C 178.930 178.930 178.194 0.736 RESID 58 (L): CA 57.290 57.290 57.370 -0.080 RESID 58 (L): CB 41.190 41.190 42.033 -0.843 RESID 58 (L): H 7.914 7.914 7.547 0.367 RESID 59 (I): N 118.010 118.010 118.766 -0.756 RESID 59 (I): HA 3.789 3.789 3.666 0.123 RESID 59 (I): C 178.120 178.120 177.419 0.701 RESID 59 (I): CA 63.830 63.830 65.302 -1.472 RESID 59 (I): CB 37.150 37.150 37.993 -0.843 RESID 59 (I): H 7.921 7.921 7.301 0.620 RESID 60 (E): N 119.640 119.640 120.116 -0.476 RESID 60 (E): HA 4.134 4.134 3.813 0.321 RESID 60 (E): C 177.950 177.950 178.148 -0.198 RESID 60 (E): CA 57.560 57.560 59.452 -1.892 RESID 60 (E): CB 27.710 27.710 29.546 -1.836 RESID 60 (E): H 7.925 7.925 7.800 0.125 RESID 61 (E): N 118.990 118.990 116.498 2.492 RESID 61 (E): HA 4.245 4.245 4.196 0.049 RESID 61 (E): C 177.450 177.450 178.040 -0.590 RESID 61 (E): CA 57.100 57.100 58.282 -1.182 RESID 61 (E): CB 27.620 27.620 29.776 -2.155 RESID 61 (E): H 8.048 8.048 7.769 0.279 RESID 62 (S): N 115.260 115.260 114.751 0.509 RESID 62 (S): HA 4.324 4.324 4.441 -0.117 RESID 62 (S): C 174.940 174.940 174.790 0.150 RESID 62 (S): CA 59.620 59.620 60.277 -0.657 RESID 62 (S): CB 63.130 63.130 63.809 -0.679 RESID 62 (S): H 7.893 7.893 7.539 0.354 RESID 63 (Q): N 120.400 120.400 121.379 -0.979 RESID 63 (Q): C 176.070 176.070 174.979 1.091 RESID 63 (Q): CA 55.790 55.790 55.083 0.707 RESID 63 (Q): CB 28.700 28.700 27.655 1.045 RESID 63 (Q): H 7.824 7.824 8.240 -0.416 RESID 64 (N): N 119.180 119.180 122.919 -3.739 RESID 64 (N): HA 4.695 4.695 4.824 -0.129 RESID 64 (N): C 175.300 175.300 175.044 0.256 RESID 64 (N): CA 53.280 53.280 52.881 0.399 RESID 64 (N): CB 38.340 38.340 39.898 -1.558 RESID 64 (N): H 8.059 8.059 8.083 -0.024 RESID 65 (Q): N 120.740 120.740 122.030 -1.290 RESID 65 (Q): HA 4.320 4.320 4.638 -0.318 RESID 65 (Q): C 175.890 175.890 174.742 1.148 RESID 65 (Q): CA 55.700 55.700 55.349 0.351 RESID 65 (Q): CB 28.530 28.530 30.630 -2.099 RESID 65 (Q): H 8.144 8.144 8.528 -0.384 RESID 66 (Q): N 121.070 121.070 121.446 -0.376 RESID 66 (Q): HA 4.320 4.320 4.368 -0.048 RESID 66 (Q): C 175.840 175.840 175.163 0.677 RESID 66 (Q): CA 55.610 55.610 56.209 -0.599 RESID 66 (Q): CB 28.670 28.670 30.269 -1.599 RESID 66 (Q): H 8.199 8.199 8.706 -0.507 RESID 67 (E): N 122.320 122.320 121.341 0.979 RESID 67 (E): C 175.200 175.200 175.322 -0.122 RESID 67 (E): CA 55.650 55.650 56.502 -0.852 RESID 67 (E): CB 28.410 28.410 30.207 -1.797 RESID 67 (E): H 8.194 8.194 8.478 -0.284 N HA C CA CB H RESID 3 (I): 0.032 0.191 -0.670 -0.714 -0.994 -0.354 RESID 4 (V): 1.578 0.024 -0.579 -1.689 -0.596 0.122 RESID 5 (Q): 1.462 0.330 -1.099 -2.835 0.095 -0.556 RESID 6 (Q): 1.527 0.436 -1.927 -2.863 -0.103 0.300 RESID 7 (Q): 2.278 0.140 -2.518 -1.760 -0.247 0.178 RESID 8 (N): 0.508 -0.180 -1.228 -0.569 -0.149 -0.303 RESID 9 (N): -0.418 ----- -0.281 -0.302 -0.755 -0.378 RESID 10 (L): 0.925 0.091 -0.153 -0.566 -1.262 -0.195 RESID 11 (L): 0.922 0.009 0.012 0.439 -1.755 0.490 RESID 12 (R): -0.734 -0.019 0.248 -0.391 -1.139 0.358 RESID 13 (A): -0.347 0.090 0.962 -0.370 -0.762 -0.863 RESID 14 (I): -0.413 0.013 -0.512 -0.616 -0.896 0.507 RESID 15 (E): -1.287 -0.469 -0.853 -1.091 -2.128 0.154 RESID 16 (A): -0.020 0.031 1.559 -0.140 0.840 -0.503 RESID 17 (Q): 4.931 -0.036 -0.176 -0.936 -2.990 -0.378 RESID 18 (Q): -0.219 0.063 -0.013 -1.157 -0.612 0.368 RESID 19 (H): -1.273 0.293 -1.182 -2.589 -2.084 0.242 RESID 20 (L): -1.537 -0.081 1.349 0.130 -0.359 -0.364 RESID 21 (L): 2.558 0.097 -0.827 -0.573 -0.634 0.813 RESID 22 (Q): 0.861 -0.154 0.631 0.420 -1.005 0.462 RESID 23 (L): -0.330 0.147 -0.249 -0.354 -0.876 -0.653 RESID 24 (T): 0.548 ----- -0.541 ----- ----- -0.554 RESID 25 (V): 0.406 -0.325 -0.308 0.521 -0.709 0.578 RESID 26 (W): -0.034 -0.515 0.146 0.920 -1.277 -0.173 RESID 27 (G): -0.434 ----- -0.998 0.017 ----- 0.007 RESID 28 (I): 4.929 -0.317 0.801 0.817 -0.976 0.774 RESID 29 (K): -1.483 0.089 1.159 -0.004 -1.219 0.489 RESID 30 (Q): 0.704 -0.248 0.175 -1.142 -1.604 0.027 RESID 31 (L): -0.718 -0.184 0.450 -0.698 -1.087 0.368 RESID 32 (Q): -0.821 0.093 -0.114 -0.727 -0.600 0.165 RESID 33 (A): 3.179 0.062 0.903 0.160 -0.654 0.130 RESID 34 (R): -0.484 0.145 0.061 -0.806 -0.941 -0.458 RESID 35 (S): 1.244 -0.157 -0.537 0.871 -1.223 0.239 RESID 36 (G): -0.130 ----- 0.869 1.126 ----- -0.521 RESID 37 (G): 1.849 ----- -0.210 0.514 ----- 0.751 RESID 38 (R): -1.381 -0.214 1.014 0.334 0.117 -0.375 RESID 39 (G): 0.651 ----- 0.805 0.500 ----- 0.186 RESID 40 (G): 1.448 ----- 0.634 0.204 ----- -0.398 RESID 41 (W): -5.887 -0.400 1.500 1.554 -1.885 -0.774 RESID 42 (M): -1.384 -0.262 -0.219 -0.936 -1.442 0.027 RESID 43 (E): 0.346 0.250 -0.955 -2.720 -1.355 -1.127 RESID 44 (W): 4.184 -0.077 -0.053 1.551 0.063 -0.226 RESID 45 (D): -1.064 -0.321 0.114 -0.454 -2.533 -0.501 RESID 46 (R): -0.046 -0.264 0.479 0.227 -2.073 0.301 RESID 47 (E): -2.329 0.110 -0.440 -1.283 -1.770 0.049 RESID 48 (I): 3.638 0.118 0.753 0.054 -0.445 0.599 RESID 49 (N): 0.613 -0.083 0.042 0.170 -0.107 0.082 RESID 50 (N): -1.414 0.106 -0.220 -1.427 -0.886 -0.044 RESID 51 (Y): 0.457 0.071 1.259 0.351 -1.020 0.367 RESID 52 (T): -0.645 -0.340 0.902 0.821 -1.526 0.277 RESID 53 (S): -0.261 -0.133 1.098 0.254 -1.038 0.301 RESID 54 (L): 1.143 0.174 1.501 -0.165 -1.138 0.227 RESID 55 (I): 2.518 -0.135 0.814 2.388 -1.310 0.526 RESID 56 (H): -2.478 -0.193 -0.377 0.187 -2.240 0.600 RESID 57 (S): -0.007 0.023 0.026 -0.543 -0.968 0.234 RESID 58 (L): -0.444 0.037 0.736 -0.080 -0.843 0.367 RESID 59 (I): -0.756 0.123 0.701 -1.472 -0.843 0.620 RESID 60 (E): -0.476 0.321 -0.198 -1.892 -1.836 0.125 RESID 61 (E): 2.492 0.049 -0.590 -1.182 -2.155 0.279 RESID 62 (S): 0.509 -0.117 0.150 -0.657 -0.679 0.354 RESID 63 (Q): -0.979 ----- 1.091 0.707 1.045 -0.416 RESID 64 (N): -3.739 -0.129 0.256 0.399 -1.558 -0.024 RESID 65 (Q): -1.290 -0.318 1.148 0.351 -2.099 -0.384 RESID 66 (Q): -0.376 -0.048 0.677 -0.599 -1.599 -0.507 RESID 67 (E): 0.979 ----- -0.122 -0.852 -1.797 -0.284 DATA CS_STAT_INFO N RMS: 1.816 ppm Count: 66 Average Difference: -0.198 +/- 1.819 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 56 Average Difference: 0.036 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 66 Average Difference: -0.110 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 65 Average Difference: 0.317 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 59 Average Difference: 1.061 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 66 Average Difference: -0.032 +/- 0.439 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.689 -0.799 RESID 2 (G): C 174.890 174.890 174.626 0.264 RESID 2 (G): CA 45.550 45.550 44.995 0.555 RESID 2 (G): H 8.294 8.294 7.925 0.369 RESID 3 (I): N 120.800 120.800 120.827 -0.027 RESID 3 (I): HA 4.032 4.032 3.810 0.222 RESID 3 (I): C 176.740 176.740 177.373 -0.633 RESID 3 (I): CA 62.240 62.240 63.130 -0.890 RESID 3 (I): CB 37.460 37.460 38.404 -0.944 RESID 3 (I): H 7.861 7.861 8.202 -0.341 RESID 4 (V): N 121.090 121.090 119.346 1.744 RESID 4 (V): HA 3.883 3.883 3.880 0.003 RESID 4 (V): C 176.990 176.990 177.560 -0.570 RESID 4 (V): CA 63.620 63.620 65.322 -1.702 RESID 4 (V): CB 31.170 31.170 31.809 -0.639 RESID 4 (V): H 7.857 7.857 7.713 0.144 RESID 5 (Q): N 121.380 121.380 120.042 1.338 RESID 5 (Q): HA 4.235 4.235 3.908 0.327 RESID 5 (Q): C 176.960 176.960 178.112 -1.152 RESID 5 (Q): CA 56.750 56.750 59.534 -2.784 RESID 5 (Q): CB 28.250 28.250 28.088 0.162 RESID 5 (Q): H 8.051 8.051 8.677 -0.626 RESID 6 (Q): N 119.480 119.480 117.766 1.714 RESID 6 (Q): HA 4.368 4.368 3.983 0.385 RESID 6 (Q): C 176.720 176.720 178.655 -1.935 RESID 6 (Q): CA 56.120 56.120 58.935 -2.815 RESID 6 (Q): CB 28.220 28.220 28.438 -0.218 RESID 6 (Q): H 8.018 8.018 7.699 0.319 RESID 7 (Q): N 120.360 120.360 118.862 1.498 RESID 7 (Q): HA 4.189 4.189 4.031 0.158 RESID 7 (Q): C 176.180 176.180 178.719 -2.539 RESID 7 (Q): CA 56.850 56.850 58.772 -1.922 RESID 7 (Q): CB 28.080 28.080 28.348 -0.268 RESID 7 (Q): H 8.151 8.151 7.930 0.221 RESID 8 (N): N 119.230 119.230 118.627 0.603 RESID 8 (N): HA 4.452 4.452 4.554 -0.102 RESID 8 (N): C 176.300 176.300 177.658 -1.358 RESID 8 (N): CA 54.800 54.800 55.600 -0.800 RESID 8 (N): CB 38.200 38.200 38.163 0.037 RESID 8 (N): H 8.256 8.256 8.792 -0.536 RESID 9 (N): N 119.840 119.840 119.879 -0.039 RESID 9 (N): C 177.150 177.150 177.491 -0.341 RESID 9 (N): CA 54.940 54.940 55.210 -0.270 RESID 9 (N): CB 37.680 37.680 38.350 -0.670 RESID 9 (N): H 8.319 8.319 8.472 -0.153 RESID 10 (L): N 122.900 122.900 122.145 0.755 RESID 10 (L): HA 4.134 4.134 4.031 0.103 RESID 10 (L): C 178.050 178.050 178.287 -0.237 RESID 10 (L): CA 57.690 57.690 58.229 -0.539 RESID 10 (L): CB 40.760 40.760 42.017 -1.257 RESID 10 (L): H 8.194 8.194 8.151 0.043 RESID 11 (L): N 118.800 118.800 118.245 0.555 RESID 11 (L): HA 4.008 4.008 3.969 0.039 RESID 11 (L): C 178.830 178.830 178.880 -0.050 RESID 11 (L): CA 57.670 57.670 57.486 0.184 RESID 11 (L): CB 40.230 40.230 42.011 -1.781 RESID 11 (L): H 8.030 8.030 7.402 0.628 RESID 12 (R): N 117.710 117.710 118.235 -0.525 RESID 12 (R): HA 4.013 4.013 4.006 0.007 RESID 12 (R): C 178.840 178.840 178.597 0.243 RESID 12 (R): CA 58.620 58.620 59.089 -0.469 RESID 12 (R): CB 29.050 29.050 30.074 -1.024 RESID 12 (R): H 7.845 7.845 7.512 0.333 RESID 13 (A): N 121.870 121.870 121.389 0.481 RESID 13 (A): HA 4.194 4.194 4.105 0.089 RESID 13 (A): C 180.040 180.040 178.889 1.151 RESID 13 (A): CA 54.480 54.480 54.807 -0.327 RESID 13 (A): CB 17.500 17.500 18.296 -0.796 RESID 13 (A): H 7.681 7.681 8.544 -0.863 RESID 14 (I): N 118.010 118.010 117.871 0.139 RESID 14 (I): HA 3.733 3.733 3.732 0.001 RESID 14 (I): C 177.760 177.760 178.255 -0.495 RESID 14 (I): CA 64.340 64.340 64.968 -0.628 RESID 14 (I): CB 37.200 37.200 38.468 -1.268 RESID 14 (I): H 7.975 7.975 7.286 0.689 RESID 15 (E): N 117.430 117.430 118.451 -1.021 RESID 15 (E): HA 3.952 3.952 4.461 -0.509 RESID 15 (E): C 177.030 177.030 178.675 -1.645 RESID 15 (E): CA 57.920 57.920 58.865 -0.945 RESID 15 (E): CB 27.420 27.420 29.884 -2.463 RESID 15 (E): H 8.110 8.110 8.115 -0.005 RESID 16 (A): N 119.580 119.580 121.232 -1.652 RESID 16 (A): HA 4.343 4.343 4.276 0.067 RESID 16 (A): C 178.570 178.570 176.832 1.738 RESID 16 (A): CA 52.650 52.650 52.860 -0.210 RESID 16 (A): CB 18.080 18.080 17.006 1.074 RESID 16 (A): H 7.457 7.457 8.160 -0.703 RESID 17 (Q): N 118.840 118.840 113.889 4.951 RESID 17 (Q): HA 4.431 4.431 4.463 -0.032 RESID 17 (Q): C 176.160 176.160 176.305 -0.145 RESID 17 (Q): CA 54.630 54.630 55.581 -0.951 RESID 17 (Q): CB 26.380 26.380 29.337 -2.957 RESID 17 (Q): H 7.642 7.642 8.138 -0.496 RESID 18 (Q): N 120.730 120.730 120.975 -0.245 RESID 18 (Q): HA 4.017 4.017 3.950 0.067 RESID 18 (Q): C 177.480 177.480 177.463 0.017 RESID 18 (Q): CA 58.290 58.290 59.474 -1.184 RESID 18 (Q): CB 28.120 28.120 28.735 -0.615 RESID 18 (Q): H 7.975 7.975 7.636 0.339 RESID 19 (H): N 117.470 117.470 118.751 -1.281 RESID 19 (H): HA 4.674 4.674 4.388 0.286 RESID 19 (H): C 176.330 176.330 177.475 -1.145 RESID 19 (H): CA 56.960 56.960 59.569 -2.609 RESID 19 (H): CB 27.420 27.420 29.493 -2.073 RESID 19 (H): H 8.697 8.697 8.460 0.237 RESID 20 (L): N 120.410 120.410 121.692 -1.282 RESID 20 (L): HA 4.050 4.050 4.132 -0.082 RESID 20 (L): C 179.680 179.680 178.208 1.472 RESID 20 (L): CA 57.740 57.740 57.529 0.211 RESID 20 (L): CB 40.830 40.830 41.070 -0.240 RESID 20 (L): H 8.026 8.026 8.365 -0.339 RESID 21 (L): N 121.930 121.930 119.538 2.392 RESID 21 (L): HA 4.059 4.059 3.957 0.102 RESID 21 (L): C 178.540 178.540 179.292 -0.752 RESID 21 (L): CA 58.130 58.130 58.718 -0.588 RESID 21 (L): CB 40.130 40.130 40.688 -0.558 RESID 21 (L): H 8.433 8.433 7.593 0.840 RESID 22 (Q): N 118.540 118.540 117.944 0.596 RESID 22 (Q): HA 4.013 4.013 4.126 -0.113 RESID 22 (Q): C 179.430 179.430 178.738 0.692 RESID 22 (Q): CA 58.900 58.900 58.809 0.090 RESID 22 (Q): CB 27.470 27.470 28.374 -0.904 RESID 22 (Q): H 8.087 8.087 7.640 0.447 RESID 23 (L): N 120.750 120.750 120.659 0.091 RESID 23 (L): HA 4.231 4.231 4.044 0.187 RESID 23 (L): C 178.420 178.420 178.927 -0.507 RESID 23 (L): CA 57.630 57.630 58.063 -0.433 RESID 23 (L): CB 41.290 41.290 42.116 -0.826 RESID 23 (L): H 8.013 8.013 8.775 -0.762 RESID 24 (T): N 116.790 116.790 115.831 0.959 RESID 24 (T): C 176.180 176.180 176.721 -0.541 RESID 24 (T): H 8.024 8.024 8.306 -0.282 RESID 25 (V): N 121.130 121.130 121.405 -0.275 RESID 25 (V): HA 3.575 3.575 3.918 -0.343 RESID 25 (V): C 177.600 177.600 177.889 -0.289 RESID 25 (V): CA 66.820 66.820 66.279 0.541 RESID 25 (V): CB 30.830 30.830 31.592 -0.762 RESID 25 (V): H 8.068 8.068 7.540 0.528 RESID 26 (W): N 120.520 120.520 120.371 0.149 RESID 26 (W): HA 4.180 4.180 4.737 -0.557 RESID 26 (W): C 178.700 178.700 178.581 0.119 RESID 26 (W): CA 61.430 61.430 60.454 0.976 RESID 26 (W): CB 27.740 27.740 28.970 -1.230 RESID 26 (W): H 7.983 7.983 8.953 -0.970 RESID 27 (G): N 107.880 107.880 108.363 -0.483 RESID 27 (G): C 174.990 174.990 175.849 -0.859 RESID 27 (G): CA 47.240 47.240 47.114 0.126 RESID 27 (G): H 8.846 8.846 8.705 0.141 RESID 28 (I): N 122.330 122.330 117.507 4.823 RESID 28 (I): HA 3.612 3.612 3.953 -0.341 RESID 28 (I): C 178.030 178.030 177.253 0.777 RESID 28 (I): CA 64.860 64.860 63.973 0.887 RESID 28 (I): CB 36.510 36.510 37.529 -1.018 RESID 28 (I): H 8.427 8.427 7.572 0.855 RESID 29 (K): N 119.850 119.850 121.364 -1.514 RESID 29 (K): HA 4.022 4.022 3.964 0.058 RESID 29 (K): C 180.050 180.050 178.758 1.292 RESID 29 (K): CA 59.270 59.270 59.206 0.064 RESID 29 (K): CB 30.680 30.680 31.946 -1.266 RESID 29 (K): H 7.993 7.993 7.463 0.530 RESID 30 (Q): N 118.870 118.870 118.255 0.615 RESID 30 (Q): HA 3.840 3.840 4.065 -0.225 RESID 30 (Q): C 178.750 178.750 178.588 0.162 RESID 30 (Q): CA 57.160 57.160 58.408 -1.248 RESID 30 (Q): CB 26.860 26.860 28.433 -1.573 RESID 30 (Q): H 7.800 7.800 7.776 0.024 RESID 31 (L): N 120.220 120.220 120.442 -0.222 RESID 31 (L): HA 3.966 3.966 4.171 -0.205 RESID 31 (L): C 179.300 179.300 178.805 0.495 RESID 31 (L): CA 57.210 57.210 57.842 -0.632 RESID 31 (L): CB 40.660 40.660 41.755 -1.095 RESID 31 (L): H 7.873 7.873 7.483 0.390 RESID 32 (Q): N 118.830 118.830 119.768 -0.938 RESID 32 (Q): HA 3.943 3.943 3.870 0.073 RESID 32 (Q): C 177.910 177.910 178.284 -0.374 RESID 32 (Q): CA 58.220 58.220 59.003 -0.783 RESID 32 (Q): CB 28.020 28.020 28.544 -0.524 RESID 32 (Q): H 8.216 8.216 7.969 0.247 RESID 33 (A): N 121.340 121.340 119.358 1.982 RESID 33 (A): HA 4.185 4.185 4.108 0.077 RESID 33 (A): C 179.050 179.050 177.921 1.129 RESID 33 (A): CA 53.460 53.460 53.538 -0.078 RESID 33 (A): CB 17.720 17.720 18.334 -0.614 RESID 33 (A): H 7.647 7.647 7.632 0.015 RESID 34 (R): N 117.580 117.580 117.887 -0.307 RESID 34 (R): HA 4.306 4.306 4.146 0.160 RESID 34 (R): C 176.800 176.800 176.723 0.077 RESID 34 (R): CA 56.230 56.230 57.069 -0.839 RESID 34 (R): CB 29.650 29.650 30.570 -0.920 RESID 34 (R): H 7.612 7.612 8.003 -0.391 RESID 35 (S): N 114.960 114.960 113.619 1.341 RESID 35 (S): HA 4.343 4.343 4.534 -0.191 RESID 35 (S): C 175.290 175.290 175.845 -0.555 RESID 35 (S): CA 58.930 58.930 57.798 1.131 RESID 35 (S): CB 63.370 63.370 64.546 -1.177 RESID 35 (S): H 7.827 7.827 7.598 0.229 RESID 36 (G): N 110.340 110.340 110.547 -0.207 RESID 36 (G): C 174.840 174.840 174.039 0.801 RESID 36 (G): CA 45.340 45.340 44.179 1.161 RESID 36 (G): H 8.132 8.132 8.689 -0.557 RESID 37 (G): N 108.880 108.880 106.992 1.888 RESID 37 (G): C 174.400 174.400 174.535 -0.135 RESID 37 (G): CA 44.970 44.970 44.479 0.491 RESID 37 (G): H 8.190 8.190 7.425 0.765 RESID 38 (R): N 120.630 120.630 121.636 -1.006 RESID 38 (R): HA 4.315 4.315 4.521 -0.206 RESID 38 (R): C 176.900 176.900 175.687 1.213 RESID 38 (R): CA 56.050 56.050 55.627 0.423 RESID 38 (R): CB 29.750 29.750 30.016 -0.266 RESID 38 (R): H 8.118 8.118 8.346 -0.228 RESID 39 (G): N 109.360 109.360 108.723 0.637 RESID 39 (G): C 174.690 174.690 174.197 0.493 RESID 39 (G): CA 45.120 45.120 44.947 0.173 RESID 39 (G): H 8.374 8.374 8.092 0.282 RESID 40 (G): N 109.060 109.060 108.224 0.836 RESID 40 (G): C 174.680 174.680 174.334 0.346 RESID 40 (G): CA 45.080 45.080 44.599 0.481 RESID 40 (G): H 7.995 7.995 8.549 -0.554 RESID 41 (W): N 121.260 121.260 127.598 -6.338 RESID 41 (W): HA 4.399 4.399 4.730 -0.331 RESID 41 (W): C 177.300 177.300 176.330 0.970 RESID 41 (W): CA 58.580 58.580 57.407 1.173 RESID 41 (W): CB 28.690 28.690 30.823 -2.133 RESID 41 (W): H 8.176 8.176 8.955 -0.779 RESID 42 (M): N 118.570 118.570 120.421 -1.851 RESID 42 (M): HA 4.185 4.185 4.092 0.093 RESID 42 (M): C 177.930 177.930 178.371 -0.441 RESID 42 (M): CA 57.460 57.460 58.832 -1.372 RESID 42 (M): CB 30.920 30.920 32.284 -1.364 RESID 42 (M): H 8.120 8.120 8.350 -0.230 RESID 43 (E): N 119.600 119.600 118.814 0.786 RESID 43 (E): HA 4.199 4.199 3.955 0.244 RESID 43 (E): C 177.980 177.980 178.687 -0.707 RESID 43 (E): CA 57.520 57.520 60.037 -2.517 RESID 43 (E): CB 27.560 27.560 28.959 -1.399 RESID 43 (E): H 7.834 7.834 8.754 -0.920 RESID 44 (W): N 120.890 120.890 117.232 3.658 RESID 44 (W): HA 4.492 4.492 4.393 0.099 RESID 44 (W): C 177.480 177.480 177.681 -0.201 RESID 44 (W): CA 58.960 58.960 59.010 -0.050 RESID 44 (W): CB 28.420 28.420 28.569 -0.149 RESID 44 (W): H 7.824 7.824 8.516 -0.692 RESID 45 (D): N 118.210 118.210 117.809 0.401 RESID 45 (D): HA 4.352 4.352 4.639 -0.287 RESID 45 (D): C 177.070 177.070 176.948 0.122 RESID 45 (D): CA 55.950 55.950 55.956 -0.006 RESID 45 (D): CB 38.260 38.260 40.625 -2.365 RESID 45 (D): H 8.325 8.325 7.894 0.431 RESID 46 (R): N 119.510 119.510 119.826 -0.316 RESID 46 (R): HA 4.101 4.101 4.361 -0.260 RESID 46 (R): C 178.410 178.410 177.972 0.438 RESID 46 (R): CA 58.440 58.440 58.237 0.203 RESID 46 (R): CB 29.190 29.190 31.271 -2.081 RESID 46 (R): H 7.860 7.860 8.223 -0.363 RESID 47 (E): N 118.470 118.470 120.899 -2.429 RESID 47 (E): HA 4.287 4.287 4.164 0.123 RESID 47 (E): C 178.170 178.170 178.629 -0.459 RESID 47 (E): CA 57.810 57.810 59.117 -1.307 RESID 47 (E): CB 27.720 27.720 29.462 -1.742 RESID 47 (E): H 7.874 7.874 7.672 0.202 RESID 48 (I): N 118.800 118.800 115.122 3.678 RESID 48 (I): HA 3.929 3.929 3.799 0.130 RESID 48 (I): C 178.060 178.060 177.305 0.755 RESID 48 (I): CA 64.030 64.030 63.997 0.033 RESID 48 (I): CB 36.990 36.990 37.429 -0.439 RESID 48 (I): H 8.199 8.199 7.584 0.615 RESID 49 (N): N 119.580 119.580 118.959 0.621 RESID 49 (N): HA 4.599 4.599 4.675 -0.076 RESID 49 (N): C 177.110 177.110 177.063 0.047 RESID 49 (N): CA 55.700 55.700 55.526 0.174 RESID 49 (N): CB 38.080 38.080 38.181 -0.101 RESID 49 (N): H 8.085 8.085 7.993 0.092 RESID 50 (N): N 118.690 118.690 120.097 -1.407 RESID 50 (N): HA 4.534 4.534 4.423 0.111 RESID 50 (N): C 177.120 177.120 177.335 -0.215 RESID 50 (N): CA 55.060 55.060 56.482 -1.422 RESID 50 (N): CB 37.680 37.680 38.559 -0.879 RESID 50 (N): H 8.020 8.020 8.055 -0.035 RESID 51 (Y): N 118.430 118.430 117.963 0.467 RESID 51 (Y): HA 4.534 4.534 4.459 0.075 RESID 51 (Y): C 177.480 177.480 176.215 1.265 RESID 51 (Y): CA 60.430 60.430 60.073 0.357 RESID 51 (Y): CB 37.710 37.710 38.725 -1.015 RESID 51 (Y): H 8.106 8.106 7.731 0.375 RESID 52 (T): N 114.470 114.470 115.104 -0.634 RESID 52 (T): HA 3.943 3.943 4.278 -0.335 RESID 52 (T): C 176.970 176.970 176.060 0.910 RESID 52 (T): CA 66.220 66.220 65.392 0.828 RESID 52 (T): CB 67.580 67.580 69.099 -1.519 RESID 52 (T): H 8.247 8.247 7.964 0.283 RESID 53 (S): N 118.260 118.260 118.498 -0.238 RESID 53 (S): HA 4.338 4.338 4.461 -0.123 RESID 53 (S): C 176.990 176.990 175.885 1.105 RESID 53 (S): CA 61.300 61.300 61.007 0.293 RESID 53 (S): CB 62.020 62.020 63.071 -1.051 RESID 53 (S): H 8.064 8.064 7.753 0.311 RESID 54 (L): N 123.950 123.950 123.013 0.937 RESID 54 (L): HA 4.250 4.250 4.076 0.174 RESID 54 (L): C 179.060 179.060 177.722 1.338 RESID 54 (L): CA 57.690 57.690 57.665 0.025 RESID 54 (L): CB 40.990 40.990 42.150 -1.160 RESID 54 (L): H 7.631 7.631 7.365 0.266 RESID 55 (I): N 118.770 118.770 116.387 2.383 RESID 55 (I): HA 3.719 3.719 3.857 -0.138 RESID 55 (I): C 177.570 177.570 176.684 0.886 RESID 55 (I): CA 64.520 64.520 62.137 2.383 RESID 55 (I): CB 36.460 36.460 37.762 -1.302 RESID 55 (I): H 8.051 8.051 7.521 0.530 RESID 56 (H): N 117.770 117.770 120.468 -2.698 RESID 56 (H): HA 4.255 4.255 4.434 -0.179 RESID 56 (H): C 176.790 176.790 177.183 -0.393 RESID 56 (H): CA 59.090 59.090 59.109 -0.019 RESID 56 (H): CB 27.600 27.600 29.632 -2.032 RESID 56 (H): H 8.339 8.339 7.771 0.568 RESID 57 (S): N 115.350 115.350 115.588 -0.238 RESID 57 (S): HA 4.245 4.245 4.199 0.046 RESID 57 (S): C 175.990 175.990 176.046 -0.056 RESID 57 (S): CA 61.580 61.580 61.666 -0.086 RESID 57 (S): CB 62.280 62.280 62.750 -0.470 RESID 57 (S): H 8.137 8.137 7.780 0.357 RESID 58 (L): N 122.540 122.540 123.217 -0.677 RESID 58 (L): HA 4.162 4.162 4.077 0.085 RESID 58 (L): C 178.930 178.930 178.672 0.258 RESID 58 (L): CA 57.290 57.290 57.707 -0.417 RESID 58 (L): CB 41.190 41.190 42.109 -0.919 RESID 58 (L): H 7.914 7.914 7.569 0.345 RESID 59 (I): N 118.010 118.010 119.252 -1.242 RESID 59 (I): HA 3.789 3.789 3.544 0.245 RESID 59 (I): C 178.120 178.120 177.491 0.629 RESID 59 (I): CA 63.830 63.830 65.888 -2.058 RESID 59 (I): CB 37.150 37.150 37.807 -0.657 RESID 59 (I): H 7.921 7.921 7.460 0.461 RESID 60 (E): N 119.640 119.640 118.734 0.906 RESID 60 (E): HA 4.134 4.134 3.811 0.323 RESID 60 (E): C 177.950 177.950 177.887 0.063 RESID 60 (E): CA 57.560 57.560 59.112 -1.552 RESID 60 (E): CB 27.710 27.710 29.396 -1.686 RESID 60 (E): H 7.925 7.925 7.732 0.193 RESID 61 (E): N 118.990 118.990 116.912 2.078 RESID 61 (E): HA 4.245 4.245 4.257 -0.012 RESID 61 (E): C 177.450 177.450 178.073 -0.623 RESID 61 (E): CA 57.100 57.100 58.136 -1.036 RESID 61 (E): CB 27.620 27.620 29.973 -2.353 RESID 61 (E): H 8.048 8.048 7.569 0.479 RESID 62 (S): N 115.260 115.260 115.422 -0.162 RESID 62 (S): HA 4.324 4.324 4.389 -0.065 RESID 62 (S): C 174.940 174.940 175.102 -0.162 RESID 62 (S): CA 59.620 59.620 60.466 -0.846 RESID 62 (S): CB 63.130 63.130 63.698 -0.568 RESID 62 (S): H 7.893 7.893 7.730 0.163 RESID 63 (Q): N 120.400 120.400 120.818 -0.418 RESID 63 (Q): C 176.070 176.070 175.121 0.949 RESID 63 (Q): CA 55.790 55.790 55.258 0.532 RESID 63 (Q): CB 28.700 28.700 27.637 1.062 RESID 63 (Q): H 7.824 7.824 8.015 -0.191 RESID 64 (N): N 119.180 119.180 123.109 -3.929 RESID 64 (N): HA 4.695 4.695 4.793 -0.098 RESID 64 (N): C 175.300 175.300 174.998 0.302 RESID 64 (N): CA 53.280 53.280 52.807 0.473 RESID 64 (N): CB 38.340 38.340 39.897 -1.557 RESID 64 (N): H 8.059 8.059 8.112 -0.053 RESID 65 (Q): N 120.740 120.740 122.096 -1.356 RESID 65 (Q): HA 4.320 4.320 4.638 -0.318 RESID 65 (Q): C 175.890 175.890 174.767 1.123 RESID 65 (Q): CA 55.700 55.700 55.347 0.353 RESID 65 (Q): CB 28.530 28.530 30.599 -2.069 RESID 65 (Q): H 8.144 8.144 8.525 -0.381 RESID 66 (Q): N 121.070 121.070 121.498 -0.428 RESID 66 (Q): HA 4.320 4.320 4.368 -0.048 RESID 66 (Q): C 175.840 175.840 175.189 0.651 RESID 66 (Q): CA 55.610 55.610 56.218 -0.608 RESID 66 (Q): CB 28.670 28.670 30.286 -1.616 RESID 66 (Q): H 8.199 8.199 8.702 -0.503 RESID 67 (E): N 122.320 122.320 121.314 1.006 RESID 67 (E): C 175.200 175.200 175.361 -0.161 RESID 67 (E): CA 55.650 55.650 56.505 -0.855 RESID 67 (E): CB 28.410 28.410 30.194 -1.784 RESID 67 (E): H 8.194 8.194 8.481 -0.287 N HA C CA CB H RESID 3 (I): -0.027 0.222 -0.633 -0.890 -0.944 -0.341 RESID 4 (V): 1.744 0.003 -0.570 -1.702 -0.639 0.144 RESID 5 (Q): 1.338 0.327 -1.152 -2.784 0.162 -0.626 RESID 6 (Q): 1.714 0.385 -1.935 -2.815 -0.218 0.319 RESID 7 (Q): 1.498 0.158 -2.539 -1.922 -0.268 0.221 RESID 8 (N): 0.603 -0.102 -1.358 -0.800 0.037 -0.536 RESID 9 (N): -0.039 ----- -0.341 -0.270 -0.670 -0.153 RESID 10 (L): 0.755 0.103 -0.237 -0.539 -1.257 0.043 RESID 11 (L): 0.555 0.039 -0.050 0.184 -1.781 0.628 RESID 12 (R): -0.525 0.007 0.243 -0.469 -1.024 0.333 RESID 13 (A): 0.481 0.089 1.151 -0.327 -0.796 -0.863 RESID 14 (I): 0.139 0.001 -0.495 -0.628 -1.268 0.689 RESID 15 (E): -1.021 -0.509 -1.645 -0.945 -2.463 -0.005 RESID 16 (A): -1.652 0.067 1.738 -0.210 1.074 -0.703 RESID 17 (Q): 4.951 -0.032 -0.145 -0.951 -2.957 -0.496 RESID 18 (Q): -0.245 0.067 0.017 -1.184 -0.615 0.339 RESID 19 (H): -1.281 0.286 -1.145 -2.609 -2.073 0.237 RESID 20 (L): -1.282 -0.082 1.472 0.211 -0.240 -0.339 RESID 21 (L): 2.392 0.102 -0.752 -0.588 -0.558 0.840 RESID 22 (Q): 0.596 -0.113 0.692 0.090 -0.904 0.447 RESID 23 (L): 0.091 0.187 -0.507 -0.433 -0.826 -0.762 RESID 24 (T): 0.959 ----- -0.541 ----- ----- -0.282 RESID 25 (V): -0.275 -0.343 -0.289 0.541 -0.762 0.528 RESID 26 (W): 0.149 -0.557 0.119 0.976 -1.230 -0.970 RESID 27 (G): -0.483 ----- -0.859 0.126 ----- 0.141 RESID 28 (I): 4.823 -0.341 0.777 0.887 -1.018 0.855 RESID 29 (K): -1.514 0.058 1.292 0.064 -1.266 0.530 RESID 30 (Q): 0.615 -0.225 0.162 -1.248 -1.573 0.024 RESID 31 (L): -0.222 -0.205 0.495 -0.632 -1.095 0.390 RESID 32 (Q): -0.938 0.073 -0.374 -0.783 -0.524 0.247 RESID 33 (A): 1.982 0.077 1.129 -0.078 -0.614 0.015 RESID 34 (R): -0.307 0.160 0.077 -0.839 -0.920 -0.391 RESID 35 (S): 1.341 -0.191 -0.555 1.131 -1.177 0.229 RESID 36 (G): -0.207 ----- 0.801 1.161 ----- -0.557 RESID 37 (G): 1.888 ----- -0.135 0.491 ----- 0.765 RESID 38 (R): -1.006 -0.206 1.213 0.423 -0.266 -0.228 RESID 39 (G): 0.637 ----- 0.493 0.173 ----- 0.282 RESID 40 (G): 0.836 ----- 0.346 0.481 ----- -0.554 RESID 41 (W): -6.338 -0.331 0.970 1.173 -2.133 -0.779 RESID 42 (M): -1.851 0.093 -0.441 -1.372 -1.364 -0.230 RESID 43 (E): 0.786 0.244 -0.707 -2.517 -1.399 -0.920 RESID 44 (W): 3.658 0.099 -0.201 -0.050 -0.149 -0.692 RESID 45 (D): 0.401 -0.287 0.122 -0.006 -2.365 0.431 RESID 46 (R): -0.316 -0.260 0.438 0.203 -2.081 -0.363 RESID 47 (E): -2.429 0.123 -0.459 -1.307 -1.742 0.202 RESID 48 (I): 3.678 0.130 0.755 0.033 -0.439 0.615 RESID 49 (N): 0.621 -0.076 0.047 0.174 -0.101 0.092 RESID 50 (N): -1.407 0.111 -0.215 -1.422 -0.879 -0.035 RESID 51 (Y): 0.467 0.075 1.265 0.357 -1.015 0.375 RESID 52 (T): -0.634 -0.335 0.910 0.828 -1.519 0.283 RESID 53 (S): -0.238 -0.123 1.105 0.293 -1.051 0.311 RESID 54 (L): 0.937 0.174 1.338 0.025 -1.160 0.266 RESID 55 (I): 2.383 -0.138 0.886 2.383 -1.302 0.530 RESID 56 (H): -2.698 -0.179 -0.393 -0.019 -2.032 0.568 RESID 57 (S): -0.238 0.046 -0.056 -0.086 -0.470 0.357 RESID 58 (L): -0.677 0.085 0.258 -0.417 -0.919 0.345 RESID 59 (I): -1.242 0.245 0.629 -2.058 -0.657 0.461 RESID 60 (E): 0.906 0.323 0.063 -1.552 -1.686 0.193 RESID 61 (E): 2.078 -0.012 -0.623 -1.036 -2.353 0.479 RESID 62 (S): -0.162 -0.065 -0.162 -0.846 -0.568 0.163 RESID 63 (Q): -0.418 ----- 0.949 0.532 1.062 -0.191 RESID 64 (N): -3.929 -0.098 0.302 0.473 -1.557 -0.053 RESID 65 (Q): -1.356 -0.318 1.123 0.353 -2.069 -0.381 RESID 66 (Q): -0.428 -0.048 0.651 -0.608 -1.616 -0.503 RESID 67 (E): 1.006 ----- -0.161 -0.855 -1.784 -0.287 DATA CS_STAT_INFO N RMS: 1.783 ppm Count: 66 Average Difference: -0.164 +/- 1.789 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 56 Average Difference: 0.018 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 66 Average Difference: -0.070 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 65 Average Difference: 0.361 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 59 Average Difference: 1.051 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 66 Average Difference: -0.031 +/- 0.470 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.667 -0.777 RESID 2 (G): C 174.890 174.890 174.483 0.407 RESID 2 (G): CA 45.550 45.550 45.284 0.266 RESID 2 (G): H 8.294 8.294 8.037 0.257 RESID 3 (I): N 120.800 120.800 120.939 -0.139 RESID 3 (I): HA 4.032 4.032 3.845 0.187 RESID 3 (I): C 176.740 176.740 177.572 -0.832 RESID 3 (I): CA 62.240 62.240 63.009 -0.769 RESID 3 (I): CB 37.460 37.460 38.439 -0.979 RESID 3 (I): H 7.861 7.861 8.158 -0.297 RESID 4 (V): N 121.090 121.090 118.481 2.609 RESID 4 (V): HA 3.883 3.883 3.750 0.133 RESID 4 (V): C 176.990 176.990 177.640 -0.650 RESID 4 (V): CA 63.620 63.620 65.605 -1.985 RESID 4 (V): CB 31.170 31.170 31.878 -0.708 RESID 4 (V): H 7.857 7.857 7.769 0.088 RESID 5 (Q): N 121.380 121.380 119.209 2.171 RESID 5 (Q): HA 4.235 4.235 3.837 0.398 RESID 5 (Q): C 176.960 176.960 178.057 -1.097 RESID 5 (Q): CA 56.750 56.750 59.487 -2.737 RESID 5 (Q): CB 28.250 28.250 28.131 0.119 RESID 5 (Q): H 8.051 8.051 8.463 -0.412 RESID 6 (Q): N 119.480 119.480 118.109 1.371 RESID 6 (Q): HA 4.368 4.368 3.922 0.446 RESID 6 (Q): C 176.720 176.720 178.706 -1.986 RESID 6 (Q): CA 56.120 56.120 58.997 -2.877 RESID 6 (Q): CB 28.220 28.220 28.366 -0.146 RESID 6 (Q): H 8.018 8.018 7.733 0.285 RESID 7 (Q): N 120.360 120.360 117.989 2.371 RESID 7 (Q): HA 4.189 4.189 4.043 0.146 RESID 7 (Q): C 176.180 176.180 178.733 -2.553 RESID 7 (Q): CA 56.850 56.850 58.614 -1.764 RESID 7 (Q): CB 28.080 28.080 28.359 -0.279 RESID 7 (Q): H 8.151 8.151 7.680 0.471 RESID 8 (N): N 119.230 119.230 118.947 0.283 RESID 8 (N): HA 4.452 4.452 4.624 -0.172 RESID 8 (N): C 176.300 176.300 177.553 -1.253 RESID 8 (N): CA 54.800 54.800 55.458 -0.658 RESID 8 (N): CB 38.200 38.200 38.385 -0.185 RESID 8 (N): H 8.256 8.256 8.540 -0.284 RESID 9 (N): N 119.840 119.840 120.357 -0.517 RESID 9 (N): C 177.150 177.150 177.460 -0.310 RESID 9 (N): CA 54.940 54.940 55.444 -0.504 RESID 9 (N): CB 37.680 37.680 38.312 -0.632 RESID 9 (N): H 8.319 8.319 8.752 -0.433 RESID 10 (L): N 122.900 122.900 121.832 1.068 RESID 10 (L): HA 4.134 4.134 4.045 0.089 RESID 10 (L): C 178.050 178.050 178.129 -0.079 RESID 10 (L): CA 57.690 57.690 58.379 -0.689 RESID 10 (L): CB 40.760 40.760 42.021 -1.261 RESID 10 (L): H 8.194 8.194 8.315 -0.121 RESID 11 (L): N 118.800 118.800 117.209 1.591 RESID 11 (L): HA 4.008 4.008 4.050 -0.042 RESID 11 (L): C 178.830 178.830 178.783 0.047 RESID 11 (L): CA 57.670 57.670 56.910 0.760 RESID 11 (L): CB 40.230 40.230 41.900 -1.670 RESID 11 (L): H 8.030 8.030 7.584 0.446 RESID 12 (R): N 117.710 117.710 118.575 -0.865 RESID 12 (R): HA 4.013 4.013 4.126 -0.113 RESID 12 (R): C 178.840 178.840 178.446 0.394 RESID 12 (R): CA 58.620 58.620 58.744 -0.124 RESID 12 (R): CB 29.050 29.050 30.334 -1.284 RESID 12 (R): H 7.845 7.845 7.421 0.424 RESID 13 (A): N 121.870 121.870 122.776 -0.906 RESID 13 (A): HA 4.194 4.194 4.090 0.104 RESID 13 (A): C 180.040 180.040 179.144 0.896 RESID 13 (A): CA 54.480 54.480 54.894 -0.414 RESID 13 (A): CB 17.500 17.500 18.331 -0.831 RESID 13 (A): H 7.681 7.681 8.584 -0.903 RESID 14 (I): N 118.010 118.010 118.889 -0.879 RESID 14 (I): HA 3.733 3.733 3.654 0.079 RESID 14 (I): C 177.760 177.760 178.414 -0.654 RESID 14 (I): CA 64.340 64.340 65.165 -0.825 RESID 14 (I): CB 37.200 37.200 37.971 -0.771 RESID 14 (I): H 7.975 7.975 7.582 0.393 RESID 15 (E): N 117.430 117.430 118.940 -1.510 RESID 15 (E): HA 3.952 3.952 4.407 -0.455 RESID 15 (E): C 177.030 177.030 177.911 -0.881 RESID 15 (E): CA 57.920 57.920 59.056 -1.136 RESID 15 (E): CB 27.420 27.420 29.418 -1.998 RESID 15 (E): H 8.110 8.110 8.059 0.051 RESID 16 (A): N 119.580 119.580 119.512 0.068 RESID 16 (A): HA 4.343 4.343 4.330 0.013 RESID 16 (A): C 178.570 178.570 177.050 1.520 RESID 16 (A): CA 52.650 52.650 52.782 -0.132 RESID 16 (A): CB 18.080 18.080 17.366 0.714 RESID 16 (A): H 7.457 7.457 7.834 -0.377 RESID 17 (Q): N 118.840 118.840 114.113 4.727 RESID 17 (Q): HA 4.431 4.431 4.476 -0.045 RESID 17 (Q): C 176.160 176.160 176.336 -0.176 RESID 17 (Q): CA 54.630 54.630 55.523 -0.893 RESID 17 (Q): CB 26.380 26.380 29.373 -2.993 RESID 17 (Q): H 7.642 7.642 7.897 -0.256 RESID 18 (Q): N 120.730 120.730 120.903 -0.173 RESID 18 (Q): HA 4.017 4.017 3.953 0.064 RESID 18 (Q): C 177.480 177.480 177.504 -0.024 RESID 18 (Q): CA 58.290 58.290 59.384 -1.094 RESID 18 (Q): CB 28.120 28.120 28.733 -0.613 RESID 18 (Q): H 7.975 7.975 7.576 0.399 RESID 19 (H): N 117.470 117.470 118.722 -1.252 RESID 19 (H): HA 4.674 4.674 4.385 0.289 RESID 19 (H): C 176.330 176.330 177.490 -1.160 RESID 19 (H): CA 56.960 56.960 59.547 -2.587 RESID 19 (H): CB 27.420 27.420 29.478 -2.058 RESID 19 (H): H 8.697 8.697 8.443 0.254 RESID 20 (L): N 120.410 120.410 122.046 -1.636 RESID 20 (L): HA 4.050 4.050 4.120 -0.070 RESID 20 (L): C 179.680 179.680 178.424 1.256 RESID 20 (L): CA 57.740 57.740 57.692 0.048 RESID 20 (L): CB 40.830 40.830 41.157 -0.327 RESID 20 (L): H 8.026 8.026 8.406 -0.380 RESID 21 (L): N 121.930 121.930 119.265 2.665 RESID 21 (L): HA 4.059 4.059 3.949 0.110 RESID 21 (L): C 178.540 178.540 179.401 -0.861 RESID 21 (L): CA 58.130 58.130 58.607 -0.477 RESID 21 (L): CB 40.130 40.130 40.722 -0.592 RESID 21 (L): H 8.433 8.433 7.624 0.809 RESID 22 (Q): N 118.540 118.540 117.981 0.559 RESID 22 (Q): HA 4.013 4.013 4.173 -0.160 RESID 22 (Q): C 179.430 179.430 178.652 0.778 RESID 22 (Q): CA 58.900 58.900 58.655 0.245 RESID 22 (Q): CB 27.470 27.470 28.524 -1.054 RESID 22 (Q): H 8.087 8.087 7.576 0.511 RESID 23 (L): N 120.750 120.750 121.049 -0.299 RESID 23 (L): HA 4.231 4.231 3.952 0.279 RESID 23 (L): C 178.420 178.420 178.700 -0.280 RESID 23 (L): CA 57.630 57.630 58.412 -0.782 RESID 23 (L): CB 41.290 41.290 42.058 -0.768 RESID 23 (L): H 8.013 8.013 8.737 -0.724 RESID 24 (T): N 116.790 116.790 115.698 1.092 RESID 24 (T): C 176.180 176.180 176.748 -0.568 RESID 24 (T): H 8.024 8.024 8.526 -0.502 RESID 25 (V): N 121.130 121.130 120.958 0.172 RESID 25 (V): HA 3.575 3.575 3.844 -0.269 RESID 25 (V): C 177.600 177.600 178.028 -0.428 RESID 25 (V): CA 66.820 66.820 66.532 0.288 RESID 25 (V): CB 30.830 30.830 31.531 -0.701 RESID 25 (V): H 8.068 8.068 7.452 0.616 RESID 26 (W): N 120.520 120.520 120.536 -0.016 RESID 26 (W): HA 4.180 4.180 4.647 -0.467 RESID 26 (W): C 178.700 178.700 178.688 0.012 RESID 26 (W): CA 61.430 61.430 60.751 0.680 RESID 26 (W): CB 27.740 27.740 28.920 -1.180 RESID 26 (W): H 7.983 7.983 8.714 -0.731 RESID 27 (G): N 107.880 107.880 108.607 -0.727 RESID 27 (G): C 174.990 174.990 176.033 -1.043 RESID 27 (G): CA 47.240 47.240 47.417 -0.177 RESID 27 (G): H 8.846 8.846 9.005 -0.159 RESID 28 (I): N 122.330 122.330 118.559 3.771 RESID 28 (I): HA 3.612 3.612 3.768 -0.156 RESID 28 (I): C 178.030 178.030 177.314 0.716 RESID 28 (I): CA 64.860 64.860 64.553 0.307 RESID 28 (I): CB 36.510 36.510 37.342 -0.832 RESID 28 (I): H 8.427 8.427 7.744 0.683 RESID 29 (K): N 119.850 119.850 120.771 -0.921 RESID 29 (K): HA 4.022 4.022 3.831 0.191 RESID 29 (K): C 180.050 180.050 179.089 0.961 RESID 29 (K): CA 59.270 59.270 59.420 -0.150 RESID 29 (K): CB 30.680 30.680 31.857 -1.177 RESID 29 (K): H 7.993 7.993 7.480 0.513 RESID 30 (Q): N 118.870 118.870 118.137 0.733 RESID 30 (Q): HA 3.840 3.840 4.080 -0.240 RESID 30 (Q): C 178.750 178.750 178.738 0.012 RESID 30 (Q): CA 57.160 57.160 58.374 -1.214 RESID 30 (Q): CB 26.860 26.860 28.539 -1.679 RESID 30 (Q): H 7.800 7.800 7.840 -0.040 RESID 31 (L): N 120.220 120.220 121.375 -1.155 RESID 31 (L): HA 3.966 3.966 4.041 -0.075 RESID 31 (L): C 179.300 179.300 178.819 0.481 RESID 31 (L): CA 57.210 57.210 57.960 -0.750 RESID 31 (L): CB 40.660 40.660 41.619 -0.959 RESID 31 (L): H 7.873 7.873 7.993 -0.120 RESID 32 (Q): N 118.830 118.830 119.260 -0.430 RESID 32 (Q): HA 3.943 3.943 3.841 0.102 RESID 32 (Q): C 177.910 177.910 178.280 -0.370 RESID 32 (Q): CA 58.220 58.220 59.075 -0.855 RESID 32 (Q): CB 28.020 28.020 28.509 -0.488 RESID 32 (Q): H 8.216 8.216 8.233 -0.017 RESID 33 (A): N 121.340 121.340 119.345 1.995 RESID 33 (A): HA 4.185 4.185 4.075 0.110 RESID 33 (A): C 179.050 179.050 178.030 1.020 RESID 33 (A): CA 53.460 53.460 53.791 -0.331 RESID 33 (A): CB 17.720 17.720 18.294 -0.575 RESID 33 (A): H 7.647 7.647 7.607 0.040 RESID 34 (R): N 117.580 117.580 117.790 -0.210 RESID 34 (R): HA 4.306 4.306 4.176 0.130 RESID 34 (R): C 176.800 176.800 176.640 0.160 RESID 34 (R): CA 56.230 56.230 57.001 -0.771 RESID 34 (R): CB 29.650 29.650 30.818 -1.168 RESID 34 (R): H 7.612 7.612 8.159 -0.547 RESID 35 (S): N 114.960 114.960 114.072 0.888 RESID 35 (S): HA 4.343 4.343 4.522 -0.179 RESID 35 (S): C 175.290 175.290 176.005 -0.715 RESID 35 (S): CA 58.930 58.930 58.014 0.916 RESID 35 (S): CB 63.370 63.370 64.450 -1.080 RESID 35 (S): H 7.827 7.827 7.786 0.041 RESID 36 (G): N 110.340 110.340 111.479 -1.139 RESID 36 (G): C 174.840 174.840 174.055 0.785 RESID 36 (G): CA 45.340 45.340 44.184 1.156 RESID 36 (G): H 8.132 8.132 8.725 -0.593 RESID 37 (G): N 108.880 108.880 107.101 1.779 RESID 37 (G): C 174.400 174.400 174.593 -0.193 RESID 37 (G): CA 44.970 44.970 44.467 0.503 RESID 37 (G): H 8.190 8.190 7.395 0.795 RESID 38 (R): N 120.630 120.630 121.794 -1.164 RESID 38 (R): HA 4.315 4.315 4.541 -0.226 RESID 38 (R): C 176.900 176.900 176.304 0.596 RESID 38 (R): CA 56.050 56.050 55.774 0.276 RESID 38 (R): CB 29.750 29.750 30.187 -0.437 RESID 38 (R): H 8.118 8.118 8.544 -0.426 RESID 39 (G): N 109.360 109.360 108.495 0.865 RESID 39 (G): C 174.690 174.690 173.979 0.711 RESID 39 (G): CA 45.120 45.120 44.493 0.627 RESID 39 (G): H 8.374 8.374 8.136 0.238 RESID 40 (G): N 109.060 109.060 107.519 1.541 RESID 40 (G): C 174.680 174.680 174.080 0.600 RESID 40 (G): CA 45.080 45.080 44.974 0.106 RESID 40 (G): H 7.995 7.995 8.374 -0.379 RESID 41 (W): N 121.260 121.260 127.000 -5.740 RESID 41 (W): HA 4.399 4.399 4.783 -0.384 RESID 41 (W): C 177.300 177.300 176.303 0.997 RESID 41 (W): CA 58.580 58.580 57.184 1.396 RESID 41 (W): CB 28.690 28.690 30.801 -2.111 RESID 41 (W): H 8.176 8.176 8.930 -0.754 RESID 42 (M): N 118.570 118.570 120.253 -1.683 RESID 42 (M): HA 4.185 4.185 4.112 0.073 RESID 42 (M): C 177.930 177.930 178.204 -0.274 RESID 42 (M): CA 57.460 57.460 58.856 -1.396 RESID 42 (M): CB 30.920 30.920 32.251 -1.331 RESID 42 (M): H 8.120 8.120 8.327 -0.207 RESID 43 (E): N 119.600 119.600 119.012 0.588 RESID 43 (E): HA 4.199 4.199 3.951 0.248 RESID 43 (E): C 177.980 177.980 178.779 -0.799 RESID 43 (E): CA 57.520 57.520 59.999 -2.479 RESID 43 (E): CB 27.560 27.560 28.939 -1.379 RESID 43 (E): H 7.834 7.834 8.769 -0.935 RESID 44 (W): N 120.890 120.890 117.322 3.568 RESID 44 (W): HA 4.492 4.492 4.400 0.092 RESID 44 (W): C 177.480 177.480 177.825 -0.345 RESID 44 (W): CA 58.960 58.960 58.951 0.009 RESID 44 (W): CB 28.420 28.420 28.612 -0.192 RESID 44 (W): H 7.824 7.824 8.503 -0.679 RESID 45 (D): N 118.210 118.210 117.804 0.406 RESID 45 (D): HA 4.352 4.352 4.629 -0.277 RESID 45 (D): C 177.070 177.070 176.983 0.087 RESID 45 (D): CA 55.950 55.950 56.114 -0.164 RESID 45 (D): CB 38.260 38.260 40.781 -2.521 RESID 45 (D): H 8.325 8.325 7.859 0.466 RESID 46 (R): N 119.510 119.510 119.689 -0.179 RESID 46 (R): HA 4.101 4.101 4.364 -0.263 RESID 46 (R): C 178.410 178.410 178.000 0.410 RESID 46 (R): CA 58.440 58.440 58.305 0.135 RESID 46 (R): CB 29.190 29.190 31.238 -2.048 RESID 46 (R): H 7.860 7.860 8.204 -0.344 RESID 47 (E): N 118.470 118.470 120.908 -2.438 RESID 47 (E): HA 4.287 4.287 4.169 0.118 RESID 47 (E): C 178.170 178.170 178.633 -0.463 RESID 47 (E): CA 57.810 57.810 59.128 -1.318 RESID 47 (E): CB 27.720 27.720 29.486 -1.766 RESID 47 (E): H 7.874 7.874 7.605 0.269 RESID 48 (I): N 118.800 118.800 115.140 3.660 RESID 48 (I): HA 3.929 3.929 3.804 0.125 RESID 48 (I): C 178.060 178.060 177.307 0.753 RESID 48 (I): CA 64.030 64.030 63.999 0.031 RESID 48 (I): CB 36.990 36.990 37.429 -0.439 RESID 48 (I): H 8.199 8.199 7.594 0.605 RESID 49 (N): N 119.580 119.580 118.970 0.610 RESID 49 (N): HA 4.599 4.599 4.675 -0.076 RESID 49 (N): C 177.110 177.110 177.067 0.043 RESID 49 (N): CA 55.700 55.700 55.532 0.168 RESID 49 (N): CB 38.080 38.080 38.179 -0.099 RESID 49 (N): H 8.085 8.085 7.996 0.089 RESID 50 (N): N 118.690 118.690 120.098 -1.408 RESID 50 (N): HA 4.534 4.534 4.424 0.110 RESID 50 (N): C 177.120 177.120 177.339 -0.219 RESID 50 (N): CA 55.060 55.060 56.483 -1.423 RESID 50 (N): CB 37.680 37.680 38.559 -0.879 RESID 50 (N): H 8.020 8.020 8.059 -0.039 RESID 51 (Y): N 118.430 118.430 117.966 0.464 RESID 51 (Y): HA 4.534 4.534 4.460 0.074 RESID 51 (Y): C 177.480 177.480 176.220 1.260 RESID 51 (Y): CA 60.430 60.430 60.080 0.350 RESID 51 (Y): CB 37.710 37.710 38.727 -1.017 RESID 51 (Y): H 8.106 8.106 7.734 0.372 RESID 52 (T): N 114.470 114.470 115.108 -0.638 RESID 52 (T): HA 3.943 3.943 4.278 -0.335 RESID 52 (T): C 176.970 176.970 176.063 0.907 RESID 52 (T): CA 66.220 66.220 65.396 0.824 RESID 52 (T): CB 67.580 67.580 69.099 -1.519 RESID 52 (T): H 8.247 8.247 7.964 0.283 RESID 53 (S): N 118.260 118.260 118.491 -0.231 RESID 53 (S): HA 4.338 4.338 4.463 -0.125 RESID 53 (S): C 176.990 176.990 175.882 1.108 RESID 53 (S): CA 61.300 61.300 61.001 0.299 RESID 53 (S): CB 62.020 62.020 63.074 -1.054 RESID 53 (S): H 8.064 8.064 7.753 0.311 RESID 54 (L): N 123.950 123.950 122.418 1.532 RESID 54 (L): HA 4.250 4.250 4.081 0.169 RESID 54 (L): C 179.060 179.060 177.251 1.809 RESID 54 (L): CA 57.690 57.690 57.691 -0.001 RESID 54 (L): CB 40.990 40.990 42.120 -1.130 RESID 54 (L): H 7.631 7.631 7.367 0.264 RESID 55 (I): N 118.770 118.770 116.021 2.749 RESID 55 (I): HA 3.719 3.719 3.927 -0.208 RESID 55 (I): C 177.570 177.570 176.917 0.653 RESID 55 (I): CA 64.520 64.520 62.014 2.506 RESID 55 (I): CB 36.460 36.460 38.064 -1.604 RESID 55 (I): H 8.051 8.051 7.505 0.546 RESID 56 (H): N 117.770 117.770 120.475 -2.705 RESID 56 (H): HA 4.255 4.255 4.438 -0.183 RESID 56 (H): C 176.790 176.790 177.089 -0.299 RESID 56 (H): CA 59.090 59.090 59.067 0.023 RESID 56 (H): CB 27.600 27.600 29.687 -2.087 RESID 56 (H): H 8.339 8.339 7.772 0.567 RESID 57 (S): N 115.350 115.350 115.019 0.331 RESID 57 (S): HA 4.245 4.245 4.285 -0.040 RESID 57 (S): C 175.990 175.990 175.993 -0.003 RESID 57 (S): CA 61.580 61.580 60.766 0.814 RESID 57 (S): CB 62.280 62.280 62.779 -0.499 RESID 57 (S): H 8.137 8.137 7.781 0.356 RESID 58 (L): N 122.540 122.540 122.841 -0.301 RESID 58 (L): HA 4.162 4.162 4.186 -0.024 RESID 58 (L): C 178.930 178.930 178.114 0.816 RESID 58 (L): CA 57.290 57.290 57.131 0.159 RESID 58 (L): CB 41.190 41.190 42.294 -1.103 RESID 58 (L): H 7.914 7.914 7.604 0.310 RESID 59 (I): N 118.010 118.010 119.102 -1.092 RESID 59 (I): HA 3.789 3.789 3.688 0.101 RESID 59 (I): C 178.120 178.120 177.348 0.772 RESID 59 (I): CA 63.830 63.830 65.422 -1.592 RESID 59 (I): CB 37.150 37.150 38.092 -0.942 RESID 59 (I): H 7.921 7.921 7.475 0.446 RESID 60 (E): N 119.640 119.640 118.628 1.012 RESID 60 (E): HA 4.134 4.134 3.824 0.310 RESID 60 (E): C 177.950 177.950 177.652 0.298 RESID 60 (E): CA 57.560 57.560 59.220 -1.660 RESID 60 (E): CB 27.710 27.710 29.473 -1.763 RESID 60 (E): H 7.925 7.925 7.638 0.287 RESID 61 (E): N 118.990 118.990 116.313 2.677 RESID 61 (E): HA 4.245 4.245 4.264 -0.019 RESID 61 (E): C 177.450 177.450 177.823 -0.373 RESID 61 (E): CA 57.100 57.100 57.945 -0.845 RESID 61 (E): CB 27.620 27.620 29.849 -2.229 RESID 61 (E): H 8.048 8.048 7.592 0.456 RESID 62 (S): N 115.260 115.260 114.387 0.873 RESID 62 (S): HA 4.324 4.324 4.440 -0.116 RESID 62 (S): C 174.940 174.940 174.568 0.372 RESID 62 (S): CA 59.620 59.620 60.099 -0.479 RESID 62 (S): CB 63.130 63.130 63.803 -0.673 RESID 62 (S): H 7.893 7.893 7.584 0.309 RESID 63 (Q): N 120.400 120.400 120.317 0.083 RESID 63 (Q): C 176.070 176.070 174.708 1.362 RESID 63 (Q): CA 55.790 55.790 55.012 0.778 RESID 63 (Q): CB 28.700 28.700 28.720 -0.020 RESID 63 (Q): H 7.824 7.824 7.837 -0.013 RESID 64 (N): N 119.180 119.180 123.113 -3.933 RESID 64 (N): HA 4.695 4.695 4.798 -0.103 RESID 64 (N): C 175.300 175.300 174.957 0.343 RESID 64 (N): CA 53.280 53.280 52.904 0.376 RESID 64 (N): CB 38.340 38.340 39.704 -1.364 RESID 64 (N): H 8.059 8.059 8.445 -0.386 RESID 65 (Q): N 120.740 120.740 122.138 -1.398 RESID 65 (Q): HA 4.320 4.320 4.647 -0.327 RESID 65 (Q): C 175.890 175.890 174.785 1.105 RESID 65 (Q): CA 55.700 55.700 55.343 0.357 RESID 65 (Q): CB 28.530 28.530 30.605 -2.075 RESID 65 (Q): H 8.144 8.144 8.539 -0.395 RESID 66 (Q): N 121.070 121.070 121.029 0.041 RESID 66 (Q): HA 4.320 4.320 4.355 -0.035 RESID 66 (Q): C 175.840 175.840 175.059 0.781 RESID 66 (Q): CA 55.610 55.610 56.218 -0.608 RESID 66 (Q): CB 28.670 28.670 30.203 -1.532 RESID 66 (Q): H 8.199 8.199 8.701 -0.502 RESID 67 (E): N 122.320 122.320 121.383 0.937 RESID 67 (E): C 175.200 175.200 175.383 -0.183 RESID 67 (E): CA 55.650 55.650 56.489 -0.839 RESID 67 (E): CB 28.410 28.410 30.262 -1.853 RESID 67 (E): H 8.194 8.194 8.491 -0.297 N HA C CA CB H RESID 3 (I): -0.139 0.187 -0.832 -0.769 -0.979 -0.297 RESID 4 (V): 2.609 0.133 -0.650 -1.985 -0.708 0.088 RESID 5 (Q): 2.171 0.398 -1.097 -2.737 0.119 -0.412 RESID 6 (Q): 1.371 0.446 -1.986 -2.877 -0.146 0.285 RESID 7 (Q): 2.371 0.146 -2.553 -1.764 -0.279 0.471 RESID 8 (N): 0.283 -0.172 -1.253 -0.658 -0.185 -0.284 RESID 9 (N): -0.517 ----- -0.310 -0.504 -0.632 -0.433 RESID 10 (L): 1.068 0.089 -0.079 -0.689 -1.261 -0.121 RESID 11 (L): 1.591 -0.042 0.047 0.760 -1.670 0.446 RESID 12 (R): -0.865 -0.113 0.394 -0.124 -1.284 0.424 RESID 13 (A): -0.906 0.104 0.896 -0.414 -0.831 -0.903 RESID 14 (I): -0.879 0.079 -0.654 -0.825 -0.771 0.393 RESID 15 (E): -1.510 -0.455 -0.881 -1.136 -1.998 0.051 RESID 16 (A): 0.068 0.013 1.520 -0.132 0.714 -0.377 RESID 17 (Q): 4.727 -0.045 -0.176 -0.893 -2.993 -0.256 RESID 18 (Q): -0.173 0.064 -0.024 -1.094 -0.613 0.399 RESID 19 (H): -1.252 0.289 -1.160 -2.587 -2.058 0.254 RESID 20 (L): -1.636 -0.070 1.256 0.048 -0.327 -0.380 RESID 21 (L): 2.665 0.110 -0.861 -0.477 -0.592 0.809 RESID 22 (Q): 0.559 -0.160 0.778 0.245 -1.054 0.511 RESID 23 (L): -0.299 0.279 -0.280 -0.782 -0.768 -0.724 RESID 24 (T): 1.092 ----- -0.568 ----- ----- -0.502 RESID 25 (V): 0.172 -0.269 -0.428 0.288 -0.701 0.616 RESID 26 (W): -0.016 -0.467 0.012 0.680 -1.180 -0.731 RESID 27 (G): -0.727 ----- -1.043 -0.177 ----- -0.159 RESID 28 (I): 3.771 -0.156 0.716 0.307 -0.832 0.683 RESID 29 (K): -0.921 0.191 0.961 -0.150 -1.177 0.513 RESID 30 (Q): 0.733 -0.240 0.012 -1.214 -1.679 -0.040 RESID 31 (L): -1.155 -0.075 0.481 -0.750 -0.959 -0.120 RESID 32 (Q): -0.430 0.102 -0.370 -0.855 -0.488 -0.017 RESID 33 (A): 1.995 0.110 1.020 -0.331 -0.575 0.040 RESID 34 (R): -0.210 0.130 0.160 -0.771 -1.168 -0.547 RESID 35 (S): 0.888 -0.179 -0.715 0.916 -1.080 0.041 RESID 36 (G): -1.139 ----- 0.785 1.156 ----- -0.593 RESID 37 (G): 1.779 ----- -0.193 0.503 ----- 0.795 RESID 38 (R): -1.164 -0.226 0.596 0.276 -0.437 -0.426 RESID 39 (G): 0.865 ----- 0.711 0.627 ----- 0.238 RESID 40 (G): 1.541 ----- 0.600 0.106 ----- -0.379 RESID 41 (W): -5.740 -0.384 0.997 1.396 -2.111 -0.754 RESID 42 (M): -1.683 0.073 -0.274 -1.396 -1.331 -0.207 RESID 43 (E): 0.588 0.248 -0.799 -2.479 -1.379 -0.935 RESID 44 (W): 3.568 0.092 -0.345 0.009 -0.192 -0.679 RESID 45 (D): 0.406 -0.277 0.087 -0.164 -2.521 0.466 RESID 46 (R): -0.179 -0.263 0.410 0.135 -2.048 -0.344 RESID 47 (E): -2.438 0.118 -0.463 -1.318 -1.766 0.269 RESID 48 (I): 3.660 0.125 0.753 0.031 -0.439 0.605 RESID 49 (N): 0.610 -0.076 0.043 0.168 -0.099 0.089 RESID 50 (N): -1.408 0.110 -0.219 -1.423 -0.879 -0.039 RESID 51 (Y): 0.464 0.074 1.260 0.350 -1.017 0.372 RESID 52 (T): -0.638 -0.335 0.907 0.824 -1.519 0.283 RESID 53 (S): -0.231 -0.125 1.108 0.299 -1.054 0.311 RESID 54 (L): 1.532 0.169 1.809 -0.001 -1.130 0.264 RESID 55 (I): 2.749 -0.208 0.653 2.506 -1.604 0.546 RESID 56 (H): -2.705 -0.183 -0.299 0.023 -2.087 0.567 RESID 57 (S): 0.331 -0.040 -0.003 0.814 -0.499 0.356 RESID 58 (L): -0.301 -0.024 0.816 0.159 -1.103 0.310 RESID 59 (I): -1.092 0.101 0.772 -1.592 -0.942 0.446 RESID 60 (E): 1.012 0.310 0.298 -1.660 -1.763 0.287 RESID 61 (E): 2.677 -0.019 -0.373 -0.845 -2.229 0.456 RESID 62 (S): 0.873 -0.116 0.372 -0.479 -0.673 0.309 RESID 63 (Q): 0.083 ----- 1.362 0.778 -0.020 -0.013 RESID 64 (N): -3.933 -0.103 0.343 0.376 -1.364 -0.386 RESID 65 (Q): -1.398 -0.327 1.105 0.357 -2.075 -0.395 RESID 66 (Q): 0.041 -0.035 0.781 -0.608 -1.532 -0.502 RESID 67 (E): 0.937 ----- -0.183 -0.839 -1.853 -0.297 DATA CS_STAT_INFO N RMS: 1.794 ppm Count: 66 Average Difference: -0.233 +/- 1.792 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 56 Average Difference: 0.016 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 66 Average Difference: -0.093 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 65 Average Difference: 0.355 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 59 Average Difference: 1.082 +/- 0.717 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 66 Average Difference: -0.015 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.527 -0.637 RESID 2 (G): C 174.890 174.890 174.609 0.281 RESID 2 (G): CA 45.550 45.550 45.034 0.516 RESID 2 (G): H 8.294 8.294 7.908 0.386 RESID 3 (I): N 120.800 120.800 120.949 -0.149 RESID 3 (I): HA 4.032 4.032 3.777 0.255 RESID 3 (I): C 176.740 176.740 177.336 -0.596 RESID 3 (I): CA 62.240 62.240 63.256 -1.016 RESID 3 (I): CB 37.460 37.460 38.337 -0.877 RESID 3 (I): H 7.861 7.861 8.234 -0.373 RESID 4 (V): N 121.090 121.090 118.822 2.268 RESID 4 (V): HA 3.883 3.883 3.903 -0.020 RESID 4 (V): C 176.990 176.990 177.549 -0.559 RESID 4 (V): CA 63.620 63.620 64.939 -1.319 RESID 4 (V): CB 31.170 31.170 31.789 -0.619 RESID 4 (V): H 7.857 7.857 7.709 0.148 RESID 5 (Q): N 121.380 121.380 120.447 0.933 RESID 5 (Q): HA 4.235 4.235 3.908 0.327 RESID 5 (Q): C 176.960 176.960 178.109 -1.149 RESID 5 (Q): CA 56.750 56.750 59.429 -2.679 RESID 5 (Q): CB 28.250 28.250 28.129 0.121 RESID 5 (Q): H 8.051 8.051 8.610 -0.559 RESID 6 (Q): N 119.480 119.480 117.813 1.667 RESID 6 (Q): HA 4.368 4.368 3.961 0.407 RESID 6 (Q): C 176.720 176.720 178.610 -1.890 RESID 6 (Q): CA 56.120 56.120 58.984 -2.864 RESID 6 (Q): CB 28.220 28.220 28.389 -0.169 RESID 6 (Q): H 8.018 8.018 7.769 0.249 RESID 7 (Q): N 120.360 120.360 118.936 1.424 RESID 7 (Q): HA 4.189 4.189 4.009 0.180 RESID 7 (Q): C 176.180 176.180 178.754 -2.574 RESID 7 (Q): CA 56.850 56.850 58.826 -1.976 RESID 7 (Q): CB 28.080 28.080 28.281 -0.201 RESID 7 (Q): H 8.151 8.151 8.034 0.117 RESID 8 (N): N 119.230 119.230 118.264 0.966 RESID 8 (N): HA 4.452 4.452 4.563 -0.111 RESID 8 (N): C 176.300 176.300 177.723 -1.423 RESID 8 (N): CA 54.800 54.800 55.501 -0.701 RESID 8 (N): CB 38.200 38.200 38.093 0.107 RESID 8 (N): H 8.256 8.256 8.712 -0.456 RESID 9 (N): N 119.840 119.840 120.269 -0.429 RESID 9 (N): C 177.150 177.150 177.489 -0.339 RESID 9 (N): CA 54.940 54.940 55.495 -0.555 RESID 9 (N): CB 37.680 37.680 38.448 -0.768 RESID 9 (N): H 8.319 8.319 8.406 -0.087 RESID 10 (L): N 122.900 122.900 122.265 0.635 RESID 10 (L): HA 4.134 4.134 4.040 0.094 RESID 10 (L): C 178.050 178.050 178.218 -0.168 RESID 10 (L): CA 57.690 57.690 58.369 -0.679 RESID 10 (L): CB 40.760 40.760 42.046 -1.286 RESID 10 (L): H 8.194 8.194 8.503 -0.309 RESID 11 (L): N 118.800 118.800 117.982 0.818 RESID 11 (L): HA 4.008 4.008 4.010 -0.002 RESID 11 (L): C 178.830 178.830 178.802 0.028 RESID 11 (L): CA 57.670 57.670 57.361 0.309 RESID 11 (L): CB 40.230 40.230 41.976 -1.746 RESID 11 (L): H 8.030 8.030 7.393 0.637 RESID 12 (R): N 117.710 117.710 118.389 -0.679 RESID 12 (R): HA 4.013 4.013 4.080 -0.067 RESID 12 (R): C 178.840 178.840 178.568 0.272 RESID 12 (R): CA 58.620 58.620 58.958 -0.338 RESID 12 (R): CB 29.050 29.050 30.234 -1.184 RESID 12 (R): H 7.845 7.845 7.592 0.253 RESID 13 (A): N 121.870 121.870 122.375 -0.505 RESID 13 (A): HA 4.194 4.194 4.099 0.095 RESID 13 (A): C 180.040 180.040 179.111 0.929 RESID 13 (A): CA 54.480 54.480 54.809 -0.328 RESID 13 (A): CB 17.500 17.500 18.287 -0.787 RESID 13 (A): H 7.681 7.681 8.540 -0.859 RESID 14 (I): N 118.010 118.010 118.229 -0.219 RESID 14 (I): HA 3.733 3.733 3.704 0.029 RESID 14 (I): C 177.760 177.760 178.296 -0.536 RESID 14 (I): CA 64.340 64.340 65.063 -0.723 RESID 14 (I): CB 37.200 37.200 38.325 -1.125 RESID 14 (I): H 7.975 7.975 7.524 0.451 RESID 15 (E): N 117.430 117.430 118.098 -0.668 RESID 15 (E): HA 3.952 3.952 4.410 -0.458 RESID 15 (E): C 177.030 177.030 178.028 -0.998 RESID 15 (E): CA 57.920 57.920 58.888 -0.968 RESID 15 (E): CB 27.420 27.420 29.863 -2.443 RESID 15 (E): H 8.110 8.110 8.077 0.033 RESID 16 (A): N 119.580 119.580 119.579 0.001 RESID 16 (A): HA 4.343 4.343 4.306 0.037 RESID 16 (A): C 178.570 178.570 177.003 1.567 RESID 16 (A): CA 52.650 52.650 52.782 -0.132 RESID 16 (A): CB 18.080 18.080 17.161 0.919 RESID 16 (A): H 7.457 7.457 8.053 -0.596 RESID 17 (Q): N 118.840 118.840 113.985 4.855 RESID 17 (Q): HA 4.431 4.431 4.467 -0.036 RESID 17 (Q): C 176.160 176.160 176.340 -0.180 RESID 17 (Q): CA 54.630 54.630 55.553 -0.923 RESID 17 (Q): CB 26.380 26.380 29.359 -2.979 RESID 17 (Q): H 7.642 7.642 8.096 -0.454 RESID 18 (Q): N 120.730 120.730 120.939 -0.209 RESID 18 (Q): HA 4.017 4.017 3.945 0.072 RESID 18 (Q): C 177.480 177.480 177.482 -0.002 RESID 18 (Q): CA 58.290 58.290 59.379 -1.089 RESID 18 (Q): CB 28.120 28.120 28.738 -0.618 RESID 18 (Q): H 7.975 7.975 7.609 0.366 RESID 19 (H): N 117.470 117.470 118.660 -1.190 RESID 19 (H): HA 4.674 4.674 4.385 0.289 RESID 19 (H): C 176.330 176.330 177.509 -1.179 RESID 19 (H): CA 56.960 56.960 59.459 -2.499 RESID 19 (H): CB 27.420 27.420 29.498 -2.078 RESID 19 (H): H 8.697 8.697 8.440 0.257 RESID 20 (L): N 120.410 120.410 122.057 -1.647 RESID 20 (L): HA 4.050 4.050 4.126 -0.076 RESID 20 (L): C 179.680 179.680 178.260 1.420 RESID 20 (L): CA 57.740 57.740 57.599 0.141 RESID 20 (L): CB 40.830 40.830 41.174 -0.344 RESID 20 (L): H 8.026 8.026 8.401 -0.375 RESID 21 (L): N 121.930 121.930 119.313 2.617 RESID 21 (L): HA 4.059 4.059 3.952 0.107 RESID 21 (L): C 178.540 178.540 179.385 -0.845 RESID 21 (L): CA 58.130 58.130 58.606 -0.476 RESID 21 (L): CB 40.130 40.130 40.779 -0.649 RESID 21 (L): H 8.433 8.433 7.635 0.798 RESID 22 (Q): N 118.540 118.540 117.889 0.651 RESID 22 (Q): HA 4.013 4.013 4.185 -0.172 RESID 22 (Q): C 179.430 179.430 178.684 0.746 RESID 22 (Q): CA 58.900 58.900 58.597 0.303 RESID 22 (Q): CB 27.470 27.470 28.499 -1.029 RESID 22 (Q): H 8.087 8.087 7.602 0.485 RESID 23 (L): N 120.750 120.750 121.223 -0.473 RESID 23 (L): HA 4.231 4.231 4.024 0.207 RESID 23 (L): C 178.420 178.420 178.821 -0.401 RESID 23 (L): CA 57.630 57.630 58.245 -0.615 RESID 23 (L): CB 41.290 41.290 42.155 -0.865 RESID 23 (L): H 8.013 8.013 8.633 -0.620 RESID 24 (T): N 116.790 116.790 115.772 1.018 RESID 24 (T): C 176.180 176.180 176.647 -0.467 RESID 24 (T): H 8.024 8.024 8.474 -0.450 RESID 25 (V): N 121.130 121.130 121.352 -0.222 RESID 25 (V): HA 3.575 3.575 3.918 -0.343 RESID 25 (V): C 177.600 177.600 177.750 -0.150 RESID 25 (V): CA 66.820 66.820 66.043 0.777 RESID 25 (V): CB 30.830 30.830 31.529 -0.699 RESID 25 (V): H 8.068 8.068 7.482 0.586 RESID 26 (W): N 120.520 120.520 120.629 -0.109 RESID 26 (W): HA 4.180 4.180 4.726 -0.546 RESID 26 (W): C 178.700 178.700 178.569 0.131 RESID 26 (W): CA 61.430 61.430 60.667 0.763 RESID 26 (W): CB 27.740 27.740 29.102 -1.362 RESID 26 (W): H 7.983 7.983 8.904 -0.921 RESID 27 (G): N 107.880 107.880 108.350 -0.470 RESID 27 (G): C 174.990 174.990 175.874 -0.884 RESID 27 (G): CA 47.240 47.240 47.129 0.111 RESID 27 (G): H 8.846 8.846 8.739 0.107 RESID 28 (I): N 122.330 122.330 118.067 4.263 RESID 28 (I): HA 3.612 3.612 3.843 -0.231 RESID 28 (I): C 178.030 178.030 177.291 0.739 RESID 28 (I): CA 64.860 64.860 64.300 0.560 RESID 28 (I): CB 36.510 36.510 37.439 -0.929 RESID 28 (I): H 8.427 8.427 7.614 0.813 RESID 29 (K): N 119.850 119.850 121.068 -1.218 RESID 29 (K): HA 4.022 4.022 3.920 0.102 RESID 29 (K): C 180.050 180.050 178.847 1.203 RESID 29 (K): CA 59.270 59.270 59.252 0.018 RESID 29 (K): CB 30.680 30.680 31.917 -1.237 RESID 29 (K): H 7.993 7.993 7.561 0.432 RESID 30 (Q): N 118.870 118.870 118.333 0.537 RESID 30 (Q): HA 3.840 3.840 4.061 -0.221 RESID 30 (Q): C 178.750 178.750 178.626 0.124 RESID 30 (Q): CA 57.160 57.160 58.437 -1.277 RESID 30 (Q): CB 26.860 26.860 28.450 -1.590 RESID 30 (Q): H 7.800 7.800 7.760 0.040 RESID 31 (L): N 120.220 120.220 120.578 -0.358 RESID 31 (L): HA 3.966 3.966 4.194 -0.228 RESID 31 (L): C 179.300 179.300 178.969 0.331 RESID 31 (L): CA 57.210 57.210 57.883 -0.673 RESID 31 (L): CB 40.660 40.660 41.835 -1.175 RESID 31 (L): H 7.873 7.873 7.623 0.250 RESID 32 (Q): N 118.830 118.830 119.661 -0.831 RESID 32 (Q): HA 3.943 3.943 3.914 0.029 RESID 32 (Q): C 177.910 177.910 178.367 -0.457 RESID 32 (Q): CA 58.220 58.220 58.798 -0.578 RESID 32 (Q): CB 28.020 28.020 28.530 -0.510 RESID 32 (Q): H 8.216 8.216 8.277 -0.061 RESID 33 (A): N 121.340 121.340 119.255 2.085 RESID 33 (A): HA 4.185 4.185 4.172 0.013 RESID 33 (A): C 179.050 179.050 177.747 1.303 RESID 33 (A): CA 53.460 53.460 53.092 0.368 RESID 33 (A): CB 17.720 17.720 18.403 -0.683 RESID 33 (A): H 7.647 7.647 7.726 -0.079 RESID 34 (R): N 117.580 117.580 118.920 -1.340 RESID 34 (R): HA 4.306 4.306 4.133 0.173 RESID 34 (R): C 176.800 176.800 177.006 -0.206 RESID 34 (R): CA 56.230 56.230 57.386 -1.156 RESID 34 (R): CB 29.650 29.650 30.603 -0.953 RESID 34 (R): H 7.612 7.612 8.061 -0.449 RESID 35 (S): N 114.960 114.960 113.991 0.969 RESID 35 (S): HA 4.343 4.343 4.484 -0.141 RESID 35 (S): C 175.290 175.290 175.572 -0.282 RESID 35 (S): CA 58.930 58.930 57.846 1.084 RESID 35 (S): CB 63.370 63.370 64.280 -0.910 RESID 35 (S): H 7.827 7.827 7.613 0.214 RESID 36 (G): N 110.340 110.340 109.604 0.736 RESID 36 (G): C 174.840 174.840 173.971 0.869 RESID 36 (G): CA 45.340 45.340 44.348 0.992 RESID 36 (G): H 8.132 8.132 8.567 -0.435 RESID 37 (G): N 108.880 108.880 107.270 1.610 RESID 37 (G): C 174.400 174.400 174.718 -0.318 RESID 37 (G): CA 44.970 44.970 44.532 0.438 RESID 37 (G): H 8.190 8.190 7.401 0.789 RESID 38 (R): N 120.630 120.630 121.991 -1.361 RESID 38 (R): HA 4.315 4.315 4.549 -0.234 RESID 38 (R): C 176.900 176.900 176.054 0.846 RESID 38 (R): CA 56.050 56.050 55.631 0.419 RESID 38 (R): CB 29.750 29.750 30.171 -0.421 RESID 38 (R): H 8.118 8.118 8.557 -0.439 RESID 39 (G): N 109.360 109.360 109.167 0.193 RESID 39 (G): C 174.690 174.690 173.854 0.836 RESID 39 (G): CA 45.120 45.120 44.792 0.328 RESID 39 (G): H 8.374 8.374 8.290 0.084 RESID 40 (G): N 109.060 109.060 107.872 1.188 RESID 40 (G): C 174.680 174.680 174.070 0.610 RESID 40 (G): CA 45.080 45.080 44.806 0.274 RESID 40 (G): H 7.995 7.995 8.449 -0.454 RESID 41 (W): N 121.260 121.260 127.419 -6.159 RESID 41 (W): HA 4.399 4.399 4.780 -0.381 RESID 41 (W): C 177.300 177.300 176.207 1.093 RESID 41 (W): CA 58.580 58.580 57.226 1.354 RESID 41 (W): CB 28.690 28.690 30.864 -2.174 RESID 41 (W): H 8.176 8.176 8.964 -0.788 RESID 42 (M): N 118.570 118.570 120.427 -1.857 RESID 42 (M): HA 4.185 4.185 4.119 0.066 RESID 42 (M): C 177.930 177.930 178.247 -0.317 RESID 42 (M): CA 57.460 57.460 58.634 -1.174 RESID 42 (M): CB 30.920 30.920 32.244 -1.324 RESID 42 (M): H 8.120 8.120 8.346 -0.226 RESID 43 (E): N 119.600 119.600 119.004 0.596 RESID 43 (E): HA 4.199 4.199 3.944 0.255 RESID 43 (E): C 177.980 177.980 178.751 -0.771 RESID 43 (E): CA 57.520 57.520 59.977 -2.457 RESID 43 (E): CB 27.560 27.560 28.851 -1.291 RESID 43 (E): H 7.834 7.834 8.796 -0.962 RESID 44 (W): N 120.890 120.890 117.391 3.499 RESID 44 (W): HA 4.492 4.492 4.390 0.102 RESID 44 (W): C 177.480 177.480 177.774 -0.294 RESID 44 (W): CA 58.960 58.960 58.963 -0.003 RESID 44 (W): CB 28.420 28.420 28.530 -0.110 RESID 44 (W): H 7.824 7.824 8.516 -0.692 RESID 45 (D): N 118.210 118.210 117.746 0.464 RESID 45 (D): HA 4.352 4.352 4.618 -0.266 RESID 45 (D): C 177.070 177.070 176.990 0.080 RESID 45 (D): CA 55.950 55.950 56.108 -0.158 RESID 45 (D): CB 38.260 38.260 40.654 -2.394 RESID 45 (D): H 8.325 8.325 7.855 0.470 RESID 46 (R): N 119.510 119.510 119.748 -0.238 RESID 46 (R): HA 4.101 4.101 4.365 -0.264 RESID 46 (R): C 178.410 178.410 178.013 0.397 RESID 46 (R): CA 58.440 58.440 58.260 0.180 RESID 46 (R): CB 29.190 29.190 31.283 -2.093 RESID 46 (R): H 7.860 7.860 8.206 -0.346 RESID 47 (E): N 118.470 118.470 120.915 -2.445 RESID 47 (E): HA 4.287 4.287 4.174 0.113 RESID 47 (E): C 178.170 178.170 178.637 -0.467 RESID 47 (E): CA 57.810 57.810 59.141 -1.331 RESID 47 (E): CB 27.720 27.720 29.508 -1.788 RESID 47 (E): H 7.874 7.874 7.581 0.293 RESID 48 (I): N 118.800 118.800 115.144 3.656 RESID 48 (I): HA 3.929 3.929 3.803 0.126 RESID 48 (I): C 178.060 178.060 177.308 0.752 RESID 48 (I): CA 64.030 64.030 63.998 0.032 RESID 48 (I): CB 36.990 36.990 37.427 -0.437 RESID 48 (I): H 8.199 8.199 7.597 0.602 RESID 49 (N): N 119.580 119.580 118.961 0.619 RESID 49 (N): HA 4.599 4.599 4.679 -0.080 RESID 49 (N): C 177.110 177.110 177.068 0.042 RESID 49 (N): CA 55.700 55.700 55.530 0.170 RESID 49 (N): CB 38.080 38.080 38.184 -0.104 RESID 49 (N): H 8.085 8.085 7.998 0.087 RESID 50 (N): N 118.690 118.690 120.102 -1.412 RESID 50 (N): HA 4.534 4.534 4.427 0.107 RESID 50 (N): C 177.120 177.120 177.339 -0.219 RESID 50 (N): CA 55.060 55.060 56.486 -1.426 RESID 50 (N): CB 37.680 37.680 38.564 -0.884 RESID 50 (N): H 8.020 8.020 8.060 -0.040 RESID 51 (Y): N 118.430 118.430 117.969 0.461 RESID 51 (Y): HA 4.534 4.534 4.461 0.073 RESID 51 (Y): C 177.480 177.480 176.219 1.261 RESID 51 (Y): CA 60.430 60.430 60.079 0.351 RESID 51 (Y): CB 37.710 37.710 38.727 -1.017 RESID 51 (Y): H 8.106 8.106 7.736 0.370 RESID 52 (T): N 114.470 114.470 115.108 -0.638 RESID 52 (T): HA 3.943 3.943 4.281 -0.338 RESID 52 (T): C 176.970 176.970 176.068 0.902 RESID 52 (T): CA 66.220 66.220 65.397 0.823 RESID 52 (T): CB 67.580 67.580 69.106 -1.526 RESID 52 (T): H 8.247 8.247 7.968 0.279 RESID 53 (S): N 118.260 118.260 118.518 -0.258 RESID 53 (S): HA 4.338 4.338 4.475 -0.137 RESID 53 (S): C 176.990 176.990 175.892 1.098 RESID 53 (S): CA 61.300 61.300 61.043 0.257 RESID 53 (S): CB 62.020 62.020 63.057 -1.037 RESID 53 (S): H 8.064 8.064 7.763 0.301 RESID 54 (L): N 123.950 123.950 122.815 1.135 RESID 54 (L): HA 4.250 4.250 4.075 0.175 RESID 54 (L): C 179.060 179.060 177.563 1.497 RESID 54 (L): CA 57.690 57.690 57.859 -0.169 RESID 54 (L): CB 40.990 40.990 42.128 -1.138 RESID 54 (L): H 7.631 7.631 7.404 0.227 RESID 55 (I): N 118.770 118.770 116.277 2.493 RESID 55 (I): HA 3.719 3.719 3.855 -0.136 RESID 55 (I): C 177.570 177.570 176.750 0.820 RESID 55 (I): CA 64.520 64.520 62.151 2.369 RESID 55 (I): CB 36.460 36.460 37.764 -1.304 RESID 55 (I): H 8.051 8.051 7.522 0.529 RESID 56 (H): N 117.770 117.770 120.320 -2.550 RESID 56 (H): HA 4.255 4.255 4.449 -0.195 RESID 56 (H): C 176.790 176.790 177.170 -0.380 RESID 56 (H): CA 59.090 59.090 58.828 0.262 RESID 56 (H): CB 27.600 27.600 29.797 -2.197 RESID 56 (H): H 8.339 8.339 7.734 0.605 RESID 57 (S): N 115.350 115.350 115.184 0.166 RESID 57 (S): HA 4.245 4.245 4.214 0.031 RESID 57 (S): C 175.990 175.990 175.968 0.022 RESID 57 (S): CA 61.580 61.580 61.977 -0.397 RESID 57 (S): CB 62.280 62.280 63.197 -0.917 RESID 57 (S): H 8.137 8.137 7.896 0.241 RESID 58 (L): N 122.540 122.540 123.379 -0.839 RESID 58 (L): HA 4.162 4.162 4.118 0.044 RESID 58 (L): C 178.930 178.930 178.081 0.849 RESID 58 (L): CA 57.290 57.290 57.386 -0.096 RESID 58 (L): CB 41.190 41.190 41.967 -0.777 RESID 58 (L): H 7.914 7.914 7.519 0.395 RESID 59 (I): N 118.010 118.010 118.923 -0.913 RESID 59 (I): HA 3.789 3.789 3.603 0.186 RESID 59 (I): C 178.120 178.120 177.595 0.525 RESID 59 (I): CA 63.830 63.830 65.716 -1.885 RESID 59 (I): CB 37.150 37.150 37.884 -0.734 RESID 59 (I): H 7.921 7.921 7.360 0.561 RESID 60 (E): N 119.640 119.640 119.563 0.077 RESID 60 (E): HA 4.134 4.134 3.844 0.290 RESID 60 (E): C 177.950 177.950 177.890 0.060 RESID 60 (E): CA 57.560 57.560 59.175 -1.615 RESID 60 (E): CB 27.710 27.710 29.484 -1.774 RESID 60 (E): H 7.925 7.925 7.750 0.175 RESID 61 (E): N 118.990 118.990 117.243 1.747 RESID 61 (E): HA 4.245 4.245 4.241 0.004 RESID 61 (E): C 177.450 177.450 177.979 -0.529 RESID 61 (E): CA 57.100 57.100 58.246 -1.147 RESID 61 (E): CB 27.620 27.620 29.891 -2.271 RESID 61 (E): H 8.048 8.048 7.696 0.352 RESID 62 (S): N 115.260 115.260 115.222 0.038 RESID 62 (S): HA 4.324 4.324 4.383 -0.059 RESID 62 (S): C 174.940 174.940 174.874 0.066 RESID 62 (S): CA 59.620 59.620 60.753 -1.133 RESID 62 (S): CB 63.130 63.130 63.826 -0.696 RESID 62 (S): H 7.893 7.893 7.667 0.226 RESID 63 (Q): N 120.400 120.400 121.281 -0.881 RESID 63 (Q): C 176.070 176.070 174.879 1.191 RESID 63 (Q): CA 55.790 55.790 55.147 0.644 RESID 63 (Q): CB 28.700 28.700 27.651 1.049 RESID 63 (Q): H 7.824 7.824 8.082 -0.258 RESID 64 (N): N 119.180 119.180 122.780 -3.600 RESID 64 (N): HA 4.695 4.695 4.844 -0.149 RESID 64 (N): C 175.300 175.300 175.050 0.250 RESID 64 (N): CA 53.280 53.280 52.771 0.509 RESID 64 (N): CB 38.340 38.340 40.019 -1.679 RESID 64 (N): H 8.059 8.059 8.077 -0.018 RESID 65 (Q): N 120.740 120.740 122.188 -1.448 RESID 65 (Q): HA 4.320 4.320 4.628 -0.308 RESID 65 (Q): C 175.890 175.890 174.777 1.113 RESID 65 (Q): CA 55.700 55.700 55.398 0.302 RESID 65 (Q): CB 28.530 28.530 30.439 -1.909 RESID 65 (Q): H 8.144 8.144 8.540 -0.396 RESID 66 (Q): N 121.070 121.070 122.340 -1.270 RESID 66 (Q): HA 4.320 4.320 4.389 -0.069 RESID 66 (Q): C 175.840 175.840 175.270 0.570 RESID 66 (Q): CA 55.610 55.610 56.179 -0.569 RESID 66 (Q): CB 28.670 28.670 30.369 -1.699 RESID 66 (Q): H 8.199 8.199 8.716 -0.517 RESID 67 (E): N 122.320 122.320 121.344 0.976 RESID 67 (E): C 175.200 175.200 175.351 -0.151 RESID 67 (E): CA 55.650 55.650 56.481 -0.831 RESID 67 (E): CB 28.410 28.410 30.214 -1.804 RESID 67 (E): H 8.194 8.194 8.480 -0.286 N HA C CA CB H RESID 3 (I): -0.149 0.255 -0.596 -1.016 -0.877 -0.373 RESID 4 (V): 2.268 -0.020 -0.559 -1.319 -0.619 0.148 RESID 5 (Q): 0.933 0.327 -1.149 -2.679 0.121 -0.559 RESID 6 (Q): 1.667 0.407 -1.890 -2.864 -0.169 0.249 RESID 7 (Q): 1.424 0.180 -2.574 -1.976 -0.201 0.117 RESID 8 (N): 0.966 -0.111 -1.423 -0.701 0.107 -0.456 RESID 9 (N): -0.429 ----- -0.339 -0.555 -0.768 -0.087 RESID 10 (L): 0.635 0.094 -0.168 -0.679 -1.286 -0.309 RESID 11 (L): 0.818 -0.002 0.028 0.309 -1.746 0.637 RESID 12 (R): -0.679 -0.067 0.272 -0.338 -1.184 0.253 RESID 13 (A): -0.505 0.095 0.929 -0.328 -0.787 -0.859 RESID 14 (I): -0.219 0.029 -0.536 -0.723 -1.125 0.451 RESID 15 (E): -0.668 -0.458 -0.998 -0.968 -2.443 0.033 RESID 16 (A): 0.001 0.037 1.567 -0.132 0.919 -0.596 RESID 17 (Q): 4.855 -0.036 -0.180 -0.923 -2.979 -0.454 RESID 18 (Q): -0.209 0.072 -0.002 -1.089 -0.618 0.366 RESID 19 (H): -1.190 0.289 -1.179 -2.499 -2.078 0.257 RESID 20 (L): -1.647 -0.076 1.420 0.141 -0.344 -0.375 RESID 21 (L): 2.617 0.107 -0.845 -0.476 -0.649 0.798 RESID 22 (Q): 0.651 -0.172 0.746 0.303 -1.029 0.485 RESID 23 (L): -0.473 0.207 -0.401 -0.615 -0.865 -0.620 RESID 24 (T): 1.018 ----- -0.467 ----- ----- -0.450 RESID 25 (V): -0.222 -0.343 -0.150 0.777 -0.699 0.586 RESID 26 (W): -0.109 -0.546 0.131 0.763 -1.362 -0.921 RESID 27 (G): -0.470 ----- -0.884 0.111 ----- 0.107 RESID 28 (I): 4.263 -0.231 0.739 0.560 -0.929 0.813 RESID 29 (K): -1.218 0.102 1.203 0.018 -1.237 0.432 RESID 30 (Q): 0.537 -0.221 0.124 -1.277 -1.590 0.040 RESID 31 (L): -0.358 -0.228 0.331 -0.673 -1.175 0.250 RESID 32 (Q): -0.831 0.029 -0.457 -0.578 -0.510 -0.061 RESID 33 (A): 2.085 0.013 1.303 0.368 -0.683 -0.079 RESID 34 (R): -1.340 0.173 -0.206 -1.156 -0.953 -0.449 RESID 35 (S): 0.969 -0.141 -0.282 1.084 -0.910 0.214 RESID 36 (G): 0.736 ----- 0.869 0.992 ----- -0.435 RESID 37 (G): 1.610 ----- -0.318 0.438 ----- 0.789 RESID 38 (R): -1.361 -0.234 0.846 0.419 -0.421 -0.439 RESID 39 (G): 0.193 ----- 0.836 0.328 ----- 0.084 RESID 40 (G): 1.188 ----- 0.610 0.274 ----- -0.454 RESID 41 (W): -6.159 -0.381 1.093 1.354 -2.174 -0.788 RESID 42 (M): -1.857 0.066 -0.317 -1.174 -1.324 -0.226 RESID 43 (E): 0.596 0.255 -0.771 -2.457 -1.291 -0.962 RESID 44 (W): 3.499 0.102 -0.294 -0.003 -0.110 -0.692 RESID 45 (D): 0.464 -0.266 0.080 -0.158 -2.394 0.470 RESID 46 (R): -0.238 -0.264 0.397 0.180 -2.093 -0.346 RESID 47 (E): -2.445 0.113 -0.467 -1.331 -1.788 0.293 RESID 48 (I): 3.656 0.126 0.752 0.032 -0.437 0.602 RESID 49 (N): 0.619 -0.080 0.042 0.170 -0.104 0.087 RESID 50 (N): -1.412 0.107 -0.219 -1.426 -0.884 -0.040 RESID 51 (Y): 0.461 0.073 1.261 0.351 -1.017 0.370 RESID 52 (T): -0.638 -0.338 0.902 0.823 -1.526 0.279 RESID 53 (S): -0.258 -0.137 1.098 0.257 -1.037 0.301 RESID 54 (L): 1.135 0.175 1.497 -0.169 -1.138 0.227 RESID 55 (I): 2.493 -0.136 0.820 2.369 -1.304 0.529 RESID 56 (H): -2.550 -0.195 -0.380 0.262 -2.197 0.605 RESID 57 (S): 0.166 0.031 0.022 -0.397 -0.917 0.241 RESID 58 (L): -0.839 0.044 0.849 -0.096 -0.777 0.395 RESID 59 (I): -0.913 0.186 0.525 -1.885 -0.734 0.561 RESID 60 (E): 0.077 0.290 0.060 -1.615 -1.774 0.175 RESID 61 (E): 1.747 0.004 -0.529 -1.147 -2.271 0.352 RESID 62 (S): 0.038 -0.059 0.066 -1.133 -0.696 0.226 RESID 63 (Q): -0.881 ----- 1.191 0.644 1.049 -0.258 RESID 64 (N): -3.600 -0.149 0.250 0.509 -1.679 -0.018 RESID 65 (Q): -1.448 -0.308 1.113 0.302 -1.909 -0.396 RESID 66 (Q): -1.270 -0.069 0.570 -0.569 -1.699 -0.517 RESID 67 (E): 0.976 ----- -0.151 -0.831 -1.804 -0.286 DATA CS_STAT_INFO N RMS: 1.737 ppm Count: 66 Average Difference: -0.123 +/- 1.746 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 56 Average Difference: 0.023 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 66 Average Difference: -0.092 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 65 Average Difference: 0.358 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 59 Average Difference: 1.070 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 66 Average Difference: -0.011 +/- 0.457 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 112.679 -1.789 RESID 2 (G): C 174.890 174.890 174.882 0.008 RESID 2 (G): CA 45.550 45.550 44.631 0.919 RESID 2 (G): H 8.294 8.294 8.115 0.179 RESID 3 (I): N 120.800 120.800 120.768 0.032 RESID 3 (I): HA 4.032 4.032 3.956 0.076 RESID 3 (I): C 176.740 176.740 177.044 -0.304 RESID 3 (I): CA 62.240 62.240 62.807 -0.567 RESID 3 (I): CB 37.460 37.460 38.313 -0.853 RESID 3 (I): H 7.861 7.861 8.001 -0.140 RESID 4 (V): N 121.090 121.090 118.754 2.336 RESID 4 (V): HA 3.883 3.883 3.750 0.133 RESID 4 (V): C 176.990 176.990 177.572 -0.582 RESID 4 (V): CA 63.620 63.620 65.601 -1.981 RESID 4 (V): CB 31.170 31.170 32.168 -0.998 RESID 4 (V): H 7.857 7.857 7.826 0.031 RESID 5 (Q): N 121.380 121.380 119.442 1.938 RESID 5 (Q): HA 4.235 4.235 3.836 0.399 RESID 5 (Q): C 176.960 176.960 178.089 -1.129 RESID 5 (Q): CA 56.750 56.750 59.476 -2.726 RESID 5 (Q): CB 28.250 28.250 28.131 0.119 RESID 5 (Q): H 8.051 8.051 8.507 -0.456 RESID 6 (Q): N 119.480 119.480 117.938 1.542 RESID 6 (Q): HA 4.368 4.368 3.936 0.432 RESID 6 (Q): C 176.720 176.720 178.641 -1.921 RESID 6 (Q): CA 56.120 56.120 58.965 -2.845 RESID 6 (Q): CB 28.220 28.220 28.342 -0.122 RESID 6 (Q): H 8.018 8.018 7.767 0.251 RESID 7 (Q): N 120.360 120.360 118.184 2.176 RESID 7 (Q): HA 4.189 4.189 4.038 0.151 RESID 7 (Q): C 176.180 176.180 178.707 -2.527 RESID 7 (Q): CA 56.850 56.850 58.612 -1.762 RESID 7 (Q): CB 28.080 28.080 28.349 -0.270 RESID 7 (Q): H 8.151 8.151 7.849 0.302 RESID 8 (N): N 119.230 119.230 118.813 0.417 RESID 8 (N): HA 4.452 4.452 4.632 -0.180 RESID 8 (N): C 176.300 176.300 177.500 -1.200 RESID 8 (N): CA 54.800 54.800 55.501 -0.701 RESID 8 (N): CB 38.200 38.200 38.378 -0.178 RESID 8 (N): H 8.256 8.256 8.488 -0.232 RESID 9 (N): N 119.840 119.840 120.498 -0.658 RESID 9 (N): C 177.150 177.150 177.536 -0.386 RESID 9 (N): CA 54.940 54.940 55.470 -0.530 RESID 9 (N): CB 37.680 37.680 38.355 -0.675 RESID 9 (N): H 8.319 8.319 8.662 -0.343 RESID 10 (L): N 122.900 122.900 121.679 1.221 RESID 10 (L): HA 4.134 4.134 4.038 0.096 RESID 10 (L): C 178.050 178.050 178.194 -0.144 RESID 10 (L): CA 57.690 57.690 58.258 -0.568 RESID 10 (L): CB 40.760 40.760 42.004 -1.244 RESID 10 (L): H 8.194 8.194 8.424 -0.230 RESID 11 (L): N 118.800 118.800 118.053 0.747 RESID 11 (L): HA 4.008 4.008 4.035 -0.027 RESID 11 (L): C 178.830 178.830 178.792 0.038 RESID 11 (L): CA 57.670 57.670 57.105 0.564 RESID 11 (L): CB 40.230 40.230 41.983 -1.753 RESID 11 (L): H 8.030 8.030 7.620 0.410 RESID 12 (R): N 117.710 117.710 118.664 -0.954 RESID 12 (R): HA 4.013 4.013 4.027 -0.014 RESID 12 (R): C 178.840 178.840 178.645 0.195 RESID 12 (R): CA 58.620 58.620 59.068 -0.448 RESID 12 (R): CB 29.050 29.050 30.207 -1.157 RESID 12 (R): H 7.845 7.845 7.586 0.259 RESID 13 (A): N 121.870 121.870 122.790 -0.920 RESID 13 (A): HA 4.194 4.194 4.093 0.101 RESID 13 (A): C 180.040 180.040 179.236 0.804 RESID 13 (A): CA 54.480 54.480 54.977 -0.497 RESID 13 (A): CB 17.500 17.500 18.205 -0.705 RESID 13 (A): H 7.681 7.681 8.546 -0.865 RESID 14 (I): N 118.010 118.010 118.657 -0.647 RESID 14 (I): HA 3.733 3.733 3.690 0.043 RESID 14 (I): C 177.760 177.760 178.318 -0.558 RESID 14 (I): CA 64.340 64.340 65.047 -0.707 RESID 14 (I): CB 37.200 37.200 37.958 -0.758 RESID 14 (I): H 7.975 7.975 7.602 0.373 RESID 15 (E): N 117.430 117.430 118.687 -1.257 RESID 15 (E): HA 3.952 3.952 4.434 -0.482 RESID 15 (E): C 177.030 177.030 177.913 -0.883 RESID 15 (E): CA 57.920 57.920 58.989 -1.069 RESID 15 (E): CB 27.420 27.420 29.501 -2.081 RESID 15 (E): H 8.110 8.110 7.974 0.136 RESID 16 (A): N 119.580 119.580 119.594 -0.014 RESID 16 (A): HA 4.343 4.343 4.323 0.020 RESID 16 (A): C 178.570 178.570 177.021 1.549 RESID 16 (A): CA 52.650 52.650 52.798 -0.148 RESID 16 (A): CB 18.080 18.080 17.321 0.759 RESID 16 (A): H 7.457 7.457 7.937 -0.480 RESID 17 (Q): N 118.840 118.840 113.992 4.848 RESID 17 (Q): HA 4.431 4.431 4.473 -0.042 RESID 17 (Q): C 176.160 176.160 176.319 -0.159 RESID 17 (Q): CA 54.630 54.630 55.549 -0.919 RESID 17 (Q): CB 26.380 26.380 29.373 -2.993 RESID 17 (Q): H 7.642 7.642 7.954 -0.312 RESID 18 (Q): N 120.730 120.730 120.937 -0.207 RESID 18 (Q): HA 4.017 4.017 3.959 0.058 RESID 18 (Q): C 177.480 177.480 177.487 -0.007 RESID 18 (Q): CA 58.290 58.290 59.424 -1.134 RESID 18 (Q): CB 28.120 28.120 28.723 -0.603 RESID 18 (Q): H 7.975 7.975 7.595 0.380 RESID 19 (H): N 117.470 117.470 118.698 -1.228 RESID 19 (H): HA 4.674 4.674 4.386 0.288 RESID 19 (H): C 176.330 176.330 177.520 -1.190 RESID 19 (H): CA 56.960 56.960 59.583 -2.623 RESID 19 (H): CB 27.420 27.420 29.500 -2.080 RESID 19 (H): H 8.697 8.697 8.448 0.249 RESID 20 (L): N 120.410 120.410 122.090 -1.680 RESID 20 (L): HA 4.050 4.050 4.141 -0.091 RESID 20 (L): C 179.680 179.680 178.342 1.338 RESID 20 (L): CA 57.740 57.740 57.641 0.099 RESID 20 (L): CB 40.830 40.830 41.181 -0.351 RESID 20 (L): H 8.026 8.026 8.393 -0.367 RESID 21 (L): N 121.930 121.930 119.204 2.726 RESID 21 (L): HA 4.059 4.059 3.960 0.099 RESID 21 (L): C 178.540 178.540 179.403 -0.863 RESID 21 (L): CA 58.130 58.130 58.585 -0.455 RESID 21 (L): CB 40.130 40.130 40.817 -0.687 RESID 21 (L): H 8.433 8.433 7.618 0.815 RESID 22 (Q): N 118.540 118.540 117.853 0.687 RESID 22 (Q): HA 4.013 4.013 4.215 -0.202 RESID 22 (Q): C 179.430 179.430 178.675 0.755 RESID 22 (Q): CA 58.900 58.900 58.481 0.419 RESID 22 (Q): CB 27.470 27.470 28.586 -1.116 RESID 22 (Q): H 8.087 8.087 7.578 0.509 RESID 23 (L): N 120.750 120.750 121.338 -0.588 RESID 23 (L): HA 4.231 4.231 3.998 0.233 RESID 23 (L): C 178.420 178.420 178.801 -0.381 RESID 23 (L): CA 57.630 57.630 58.247 -0.617 RESID 23 (L): CB 41.290 41.290 42.134 -0.844 RESID 23 (L): H 8.013 8.013 8.635 -0.622 RESID 24 (T): N 116.790 116.790 115.702 1.088 RESID 24 (T): C 176.180 176.180 176.685 -0.505 RESID 24 (T): H 8.024 8.024 8.547 -0.523 RESID 25 (V): N 121.130 121.130 121.071 0.059 RESID 25 (V): HA 3.575 3.575 3.869 -0.294 RESID 25 (V): C 177.600 177.600 177.995 -0.395 RESID 25 (V): CA 66.820 66.820 66.408 0.412 RESID 25 (V): CB 30.830 30.830 31.573 -0.743 RESID 25 (V): H 8.068 8.068 7.464 0.604 RESID 26 (W): N 120.520 120.520 120.335 0.185 RESID 26 (W): HA 4.180 4.180 4.708 -0.528 RESID 26 (W): C 178.700 178.700 178.653 0.047 RESID 26 (W): CA 61.430 61.430 60.536 0.894 RESID 26 (W): CB 27.740 27.740 28.982 -1.242 RESID 26 (W): H 7.983 7.983 8.700 -0.717 RESID 27 (G): N 107.880 107.880 108.907 -1.027 RESID 27 (G): C 174.990 174.990 175.854 -0.864 RESID 27 (G): CA 47.240 47.240 47.150 0.090 RESID 27 (G): H 8.846 8.846 8.774 0.072 RESID 28 (I): N 122.330 122.330 117.960 4.370 RESID 28 (I): HA 3.612 3.612 3.863 -0.251 RESID 28 (I): C 178.030 178.030 177.285 0.745 RESID 28 (I): CA 64.860 64.860 64.288 0.572 RESID 28 (I): CB 36.510 36.510 37.461 -0.951 RESID 28 (I): H 8.427 8.427 7.907 0.520 RESID 29 (K): N 119.850 119.850 120.992 -1.142 RESID 29 (K): HA 4.022 4.022 3.948 0.074 RESID 29 (K): C 180.050 180.050 178.909 1.141 RESID 29 (K): CA 59.270 59.270 59.216 0.054 RESID 29 (K): CB 30.680 30.680 31.953 -1.273 RESID 29 (K): H 7.993 7.993 7.488 0.505 RESID 30 (Q): N 118.870 118.870 118.526 0.344 RESID 30 (Q): HA 3.840 3.840 4.082 -0.242 RESID 30 (Q): C 178.750 178.750 178.599 0.151 RESID 30 (Q): CA 57.160 57.160 58.332 -1.172 RESID 30 (Q): CB 26.860 26.860 28.498 -1.638 RESID 30 (Q): H 7.800 7.800 7.765 0.035 RESID 31 (L): N 120.220 120.220 120.830 -0.610 RESID 31 (L): HA 3.966 3.966 4.113 -0.147 RESID 31 (L): C 179.300 179.300 178.835 0.465 RESID 31 (L): CA 57.210 57.210 57.974 -0.764 RESID 31 (L): CB 40.660 40.660 41.735 -1.075 RESID 31 (L): H 7.873 7.873 7.770 0.103 RESID 32 (Q): N 118.830 118.830 119.367 -0.537 RESID 32 (Q): HA 3.943 3.943 3.877 0.066 RESID 32 (Q): C 177.910 177.910 178.335 -0.425 RESID 32 (Q): CA 58.220 58.220 58.942 -0.722 RESID 32 (Q): CB 28.020 28.020 28.501 -0.481 RESID 32 (Q): H 8.216 8.216 7.904 0.312 RESID 33 (A): N 121.340 121.340 119.338 2.002 RESID 33 (A): HA 4.185 4.185 4.114 0.071 RESID 33 (A): C 179.050 179.050 177.931 1.119 RESID 33 (A): CA 53.460 53.460 53.546 -0.086 RESID 33 (A): CB 17.720 17.720 18.349 -0.629 RESID 33 (A): H 7.647 7.647 7.576 0.071 RESID 34 (R): N 117.580 117.580 117.992 -0.412 RESID 34 (R): HA 4.306 4.306 4.148 0.158 RESID 34 (R): C 176.800 176.800 176.698 0.102 RESID 34 (R): CA 56.230 56.230 57.208 -0.978 RESID 34 (R): CB 29.650 29.650 30.733 -1.083 RESID 34 (R): H 7.612 7.612 8.181 -0.569 RESID 35 (S): N 114.960 114.960 114.005 0.955 RESID 35 (S): HA 4.343 4.343 4.484 -0.141 RESID 35 (S): C 175.290 175.290 175.898 -0.608 RESID 35 (S): CA 58.930 58.930 58.137 0.793 RESID 35 (S): CB 63.370 63.370 64.550 -1.180 RESID 35 (S): H 7.827 7.827 7.671 0.156 RESID 36 (G): N 110.340 110.340 111.551 -1.211 RESID 36 (G): C 174.840 174.840 174.036 0.804 RESID 36 (G): CA 45.340 45.340 44.229 1.111 RESID 36 (G): H 8.132 8.132 8.703 -0.571 RESID 37 (G): N 108.880 108.880 107.628 1.252 RESID 37 (G): C 174.400 174.400 174.324 0.076 RESID 37 (G): CA 44.970 44.970 44.661 0.309 RESID 37 (G): H 8.190 8.190 7.591 0.599 RESID 38 (R): N 120.630 120.630 122.876 -2.246 RESID 38 (R): HA 4.315 4.315 4.614 -0.299 RESID 38 (R): C 176.900 176.900 175.847 1.053 RESID 38 (R): CA 56.050 56.050 55.461 0.589 RESID 38 (R): CB 29.750 29.750 30.177 -0.427 RESID 38 (R): H 8.118 8.118 8.518 -0.400 RESID 39 (G): N 109.360 109.360 108.938 0.422 RESID 39 (G): C 174.690 174.690 173.998 0.692 RESID 39 (G): CA 45.120 45.120 44.725 0.395 RESID 39 (G): H 8.374 8.374 8.359 0.015 RESID 40 (G): N 109.060 109.060 107.455 1.605 RESID 40 (G): C 174.680 174.680 174.050 0.630 RESID 40 (G): CA 45.080 45.080 45.019 0.061 RESID 40 (G): H 7.995 7.995 8.329 -0.334 RESID 41 (W): N 121.260 121.260 126.733 -5.473 RESID 41 (W): HA 4.399 4.399 4.786 -0.387 RESID 41 (W): C 177.300 177.300 175.722 1.578 RESID 41 (W): CA 58.580 58.580 57.468 1.112 RESID 41 (W): CB 28.690 28.690 30.543 -1.853 RESID 41 (W): H 8.176 8.176 8.939 -0.763 RESID 42 (M): N 118.570 118.570 121.197 -2.627 RESID 42 (M): HA 4.185 4.185 4.468 -0.283 RESID 42 (M): C 177.930 177.930 178.181 -0.251 RESID 42 (M): CA 57.460 57.460 58.670 -1.210 RESID 42 (M): CB 30.920 30.920 32.209 -1.289 RESID 42 (M): H 8.120 8.120 7.999 0.121 RESID 43 (E): N 119.600 119.600 118.846 0.754 RESID 43 (E): HA 4.199 4.199 3.943 0.256 RESID 43 (E): C 177.980 177.980 178.950 -0.970 RESID 43 (E): CA 57.520 57.520 60.310 -2.790 RESID 43 (E): CB 27.560 27.560 28.992 -1.432 RESID 43 (E): H 7.834 7.834 8.943 -1.109 RESID 44 (W): N 120.890 120.890 116.453 4.437 RESID 44 (W): HA 4.492 4.492 4.583 -0.091 RESID 44 (W): C 177.480 177.480 177.489 -0.009 RESID 44 (W): CA 58.960 58.960 57.587 1.373 RESID 44 (W): CB 28.420 28.420 28.467 -0.047 RESID 44 (W): H 7.824 7.824 8.301 -0.477 RESID 45 (D): N 118.210 118.210 119.304 -1.094 RESID 45 (D): HA 4.352 4.352 4.670 -0.318 RESID 45 (D): C 177.070 177.070 176.979 0.091 RESID 45 (D): CA 55.950 55.950 56.477 -0.527 RESID 45 (D): CB 38.260 38.260 40.746 -2.486 RESID 45 (D): H 8.325 8.325 8.873 -0.548 RESID 46 (R): N 119.510 119.510 119.573 -0.063 RESID 46 (R): HA 4.101 4.101 4.367 -0.266 RESID 46 (R): C 178.410 178.410 177.942 0.468 RESID 46 (R): CA 58.440 58.440 58.188 0.252 RESID 46 (R): CB 29.190 29.190 31.282 -2.092 RESID 46 (R): H 7.860 7.860 7.554 0.306 RESID 47 (E): N 118.470 118.470 120.802 -2.332 RESID 47 (E): HA 4.287 4.287 4.180 0.107 RESID 47 (E): C 178.170 178.170 178.614 -0.444 RESID 47 (E): CA 57.810 57.810 59.099 -1.289 RESID 47 (E): CB 27.720 27.720 29.497 -1.777 RESID 47 (E): H 7.874 7.874 7.826 0.048 RESID 48 (I): N 118.800 118.800 115.170 3.630 RESID 48 (I): HA 3.929 3.929 3.814 0.115 RESID 48 (I): C 178.060 178.060 177.307 0.753 RESID 48 (I): CA 64.030 64.030 63.975 0.055 RESID 48 (I): CB 36.990 36.990 37.433 -0.443 RESID 48 (I): H 8.199 8.199 7.606 0.593 RESID 49 (N): N 119.580 119.580 118.974 0.606 RESID 49 (N): HA 4.599 4.599 4.682 -0.083 RESID 49 (N): C 177.110 177.110 177.072 0.038 RESID 49 (N): CA 55.700 55.700 55.533 0.167 RESID 49 (N): CB 38.080 38.080 38.185 -0.105 RESID 49 (N): H 8.085 8.085 8.005 0.080 RESID 50 (N): N 118.690 118.690 120.104 -1.414 RESID 50 (N): HA 4.534 4.534 4.429 0.105 RESID 50 (N): C 177.120 177.120 177.343 -0.223 RESID 50 (N): CA 55.060 55.060 56.489 -1.429 RESID 50 (N): CB 37.680 37.680 38.566 -0.886 RESID 50 (N): H 8.020 8.020 8.064 -0.044 RESID 51 (Y): N 118.430 118.430 117.967 0.463 RESID 51 (Y): HA 4.534 4.534 4.464 0.070 RESID 51 (Y): C 177.480 177.480 176.221 1.259 RESID 51 (Y): CA 60.430 60.430 60.079 0.351 RESID 51 (Y): CB 37.710 37.710 38.730 -1.020 RESID 51 (Y): H 8.106 8.106 7.739 0.367 RESID 52 (T): N 114.470 114.470 115.106 -0.636 RESID 52 (T): HA 3.943 3.943 4.285 -0.342 RESID 52 (T): C 176.970 176.970 176.065 0.905 RESID 52 (T): CA 66.220 66.220 65.396 0.824 RESID 52 (T): CB 67.580 67.580 69.112 -1.532 RESID 52 (T): H 8.247 8.247 7.971 0.276 RESID 53 (S): N 118.260 118.260 118.520 -0.260 RESID 53 (S): HA 4.338 4.338 4.475 -0.137 RESID 53 (S): C 176.990 176.990 175.892 1.098 RESID 53 (S): CA 61.300 61.300 61.043 0.257 RESID 53 (S): CB 62.020 62.020 63.058 -1.038 RESID 53 (S): H 8.064 8.064 7.763 0.301 RESID 54 (L): N 123.950 123.950 122.806 1.144 RESID 54 (L): HA 4.250 4.250 4.076 0.174 RESID 54 (L): C 179.060 179.060 177.552 1.508 RESID 54 (L): CA 57.690 57.690 57.849 -0.159 RESID 54 (L): CB 40.990 40.990 42.127 -1.137 RESID 54 (L): H 7.631 7.631 7.403 0.228 RESID 55 (I): N 118.770 118.770 116.208 2.562 RESID 55 (I): HA 3.719 3.719 3.855 -0.136 RESID 55 (I): C 177.570 177.570 176.761 0.809 RESID 55 (I): CA 64.520 64.520 62.106 2.414 RESID 55 (I): CB 36.460 36.460 37.791 -1.331 RESID 55 (I): H 8.051 8.051 7.524 0.527 RESID 56 (H): N 117.770 117.770 120.192 -2.422 RESID 56 (H): HA 4.255 4.255 4.447 -0.192 RESID 56 (H): C 176.790 176.790 177.185 -0.395 RESID 56 (H): CA 59.090 59.090 58.823 0.267 RESID 56 (H): CB 27.600 27.600 29.810 -2.210 RESID 56 (H): H 8.339 8.339 7.728 0.611 RESID 57 (S): N 115.350 115.350 115.443 -0.093 RESID 57 (S): HA 4.245 4.245 4.215 0.030 RESID 57 (S): C 175.990 175.990 175.917 0.073 RESID 57 (S): CA 61.580 61.580 62.224 -0.644 RESID 57 (S): CB 62.280 62.280 63.259 -0.979 RESID 57 (S): H 8.137 8.137 7.899 0.238 RESID 58 (L): N 122.540 122.540 122.352 0.188 RESID 58 (L): HA 4.162 4.162 4.133 0.029 RESID 58 (L): C 178.930 178.930 177.684 1.246 RESID 58 (L): CA 57.290 57.290 57.270 0.020 RESID 58 (L): CB 41.190 41.190 42.059 -0.869 RESID 58 (L): H 7.914 7.914 7.563 0.351 RESID 59 (I): N 118.010 118.010 117.925 0.085 RESID 59 (I): HA 3.789 3.789 3.773 0.016 RESID 59 (I): C 178.120 178.120 177.446 0.674 RESID 59 (I): CA 63.830 63.830 64.844 -1.014 RESID 59 (I): CB 37.150 37.150 38.323 -1.173 RESID 59 (I): H 7.921 7.921 7.152 0.769 RESID 60 (E): N 119.640 119.640 120.022 -0.382 RESID 60 (E): HA 4.134 4.134 3.846 0.288 RESID 60 (E): C 177.950 177.950 177.901 0.049 RESID 60 (E): CA 57.560 57.560 59.310 -1.750 RESID 60 (E): CB 27.710 27.710 29.621 -1.911 RESID 60 (E): H 7.925 7.925 7.897 0.028 RESID 61 (E): N 118.990 118.990 116.343 2.647 RESID 61 (E): HA 4.245 4.245 4.227 0.018 RESID 61 (E): C 177.450 177.450 177.697 -0.247 RESID 61 (E): CA 57.100 57.100 58.049 -0.949 RESID 61 (E): CB 27.620 27.620 29.834 -2.214 RESID 61 (E): H 8.048 8.048 7.856 0.192 RESID 62 (S): N 115.260 115.260 114.516 0.744 RESID 62 (S): HA 4.324 4.324 4.455 -0.131 RESID 62 (S): C 174.940 174.940 174.662 0.278 RESID 62 (S): CA 59.620 59.620 60.138 -0.518 RESID 62 (S): CB 63.130 63.130 63.746 -0.616 RESID 62 (S): H 7.893 7.893 7.607 0.286 RESID 63 (Q): N 120.400 120.400 120.888 -0.488 RESID 63 (Q): C 176.070 176.070 175.057 1.013 RESID 63 (Q): CA 55.790 55.790 55.321 0.469 RESID 63 (Q): CB 28.700 28.700 28.302 0.398 RESID 63 (Q): H 7.824 7.824 8.004 -0.180 RESID 64 (N): N 119.180 119.180 123.305 -4.125 RESID 64 (N): HA 4.695 4.695 4.805 -0.110 RESID 64 (N): C 175.300 175.300 174.942 0.358 RESID 64 (N): CA 53.280 53.280 52.842 0.438 RESID 64 (N): CB 38.340 38.340 39.884 -1.544 RESID 64 (N): H 8.059 8.059 8.322 -0.263 RESID 65 (Q): N 120.740 120.740 121.914 -1.174 RESID 65 (Q): HA 4.320 4.320 4.628 -0.308 RESID 65 (Q): C 175.890 175.890 174.756 1.134 RESID 65 (Q): CA 55.700 55.700 55.389 0.311 RESID 65 (Q): CB 28.530 28.530 30.486 -1.956 RESID 65 (Q): H 8.144 8.144 8.530 -0.386 RESID 66 (Q): N 121.070 121.070 121.977 -0.907 RESID 66 (Q): HA 4.320 4.320 4.385 -0.065 RESID 66 (Q): C 175.840 175.840 175.197 0.643 RESID 66 (Q): CA 55.610 55.610 56.179 -0.569 RESID 66 (Q): CB 28.670 28.670 30.306 -1.637 RESID 66 (Q): H 8.199 8.199 8.714 -0.515 RESID 67 (E): N 122.320 122.320 121.379 0.941 RESID 67 (E): C 175.200 175.200 175.353 -0.153 RESID 67 (E): CA 55.650 55.650 56.474 -0.824 RESID 67 (E): CB 28.410 28.410 30.211 -1.801 RESID 67 (E): H 8.194 8.194 8.489 -0.295 N HA C CA CB H RESID 3 (I): 0.032 0.076 -0.304 -0.567 -0.853 -0.140 RESID 4 (V): 2.336 0.133 -0.582 -1.981 -0.998 0.031 RESID 5 (Q): 1.938 0.399 -1.129 -2.726 0.119 -0.456 RESID 6 (Q): 1.542 0.432 -1.921 -2.845 -0.122 0.251 RESID 7 (Q): 2.176 0.151 -2.527 -1.762 -0.270 0.302 RESID 8 (N): 0.417 -0.180 -1.200 -0.701 -0.178 -0.232 RESID 9 (N): -0.658 ----- -0.386 -0.530 -0.675 -0.343 RESID 10 (L): 1.221 0.096 -0.144 -0.568 -1.244 -0.230 RESID 11 (L): 0.747 -0.027 0.038 0.564 -1.753 0.410 RESID 12 (R): -0.954 -0.014 0.195 -0.448 -1.157 0.259 RESID 13 (A): -0.920 0.101 0.804 -0.497 -0.705 -0.865 RESID 14 (I): -0.647 0.043 -0.558 -0.707 -0.758 0.373 RESID 15 (E): -1.257 -0.482 -0.883 -1.069 -2.081 0.136 RESID 16 (A): -0.014 0.020 1.549 -0.148 0.759 -0.480 RESID 17 (Q): 4.848 -0.042 -0.159 -0.919 -2.993 -0.312 RESID 18 (Q): -0.207 0.058 -0.007 -1.134 -0.603 0.380 RESID 19 (H): -1.228 0.288 -1.190 -2.623 -2.080 0.249 RESID 20 (L): -1.680 -0.091 1.338 0.099 -0.351 -0.367 RESID 21 (L): 2.726 0.099 -0.863 -0.455 -0.687 0.815 RESID 22 (Q): 0.687 -0.202 0.755 0.419 -1.116 0.509 RESID 23 (L): -0.588 0.233 -0.381 -0.617 -0.844 -0.622 RESID 24 (T): 1.088 ----- -0.505 ----- ----- -0.523 RESID 25 (V): 0.059 -0.294 -0.395 0.412 -0.743 0.604 RESID 26 (W): 0.185 -0.528 0.047 0.894 -1.242 -0.717 RESID 27 (G): -1.027 ----- -0.864 0.090 ----- 0.072 RESID 28 (I): 4.370 -0.251 0.745 0.572 -0.951 0.520 RESID 29 (K): -1.142 0.074 1.141 0.054 -1.273 0.505 RESID 30 (Q): 0.344 -0.242 0.151 -1.172 -1.638 0.035 RESID 31 (L): -0.610 -0.147 0.465 -0.764 -1.075 0.103 RESID 32 (Q): -0.537 0.066 -0.425 -0.722 -0.481 0.312 RESID 33 (A): 2.002 0.071 1.119 -0.086 -0.629 0.071 RESID 34 (R): -0.412 0.158 0.102 -0.978 -1.083 -0.569 RESID 35 (S): 0.955 -0.141 -0.608 0.793 -1.180 0.156 RESID 36 (G): -1.211 ----- 0.804 1.111 ----- -0.571 RESID 37 (G): 1.252 ----- 0.076 0.309 ----- 0.599 RESID 38 (R): -2.246 -0.299 1.053 0.589 -0.427 -0.400 RESID 39 (G): 0.422 ----- 0.692 0.395 ----- 0.015 RESID 40 (G): 1.605 ----- 0.630 0.061 ----- -0.334 RESID 41 (W): -5.473 -0.387 1.578 1.112 -1.853 -0.763 RESID 42 (M): -2.627 -0.283 -0.251 -1.210 -1.289 0.121 RESID 43 (E): 0.754 0.256 -0.970 -2.790 -1.432 -1.109 RESID 44 (W): 4.437 -0.091 -0.009 1.373 -0.047 -0.477 RESID 45 (D): -1.094 -0.318 0.091 -0.527 -2.486 -0.548 RESID 46 (R): -0.063 -0.266 0.468 0.252 -2.092 0.306 RESID 47 (E): -2.332 0.107 -0.444 -1.289 -1.777 0.048 RESID 48 (I): 3.630 0.115 0.753 0.055 -0.443 0.593 RESID 49 (N): 0.606 -0.083 0.038 0.167 -0.105 0.080 RESID 50 (N): -1.414 0.105 -0.223 -1.429 -0.886 -0.044 RESID 51 (Y): 0.463 0.070 1.259 0.351 -1.020 0.367 RESID 52 (T): -0.636 -0.342 0.905 0.824 -1.532 0.276 RESID 53 (S): -0.260 -0.137 1.098 0.257 -1.038 0.301 RESID 54 (L): 1.144 0.174 1.508 -0.159 -1.137 0.228 RESID 55 (I): 2.562 -0.136 0.809 2.414 -1.331 0.527 RESID 56 (H): -2.422 -0.192 -0.395 0.267 -2.210 0.611 RESID 57 (S): -0.093 0.030 0.073 -0.644 -0.979 0.238 RESID 58 (L): 0.188 0.029 1.246 0.020 -0.869 0.351 RESID 59 (I): 0.085 0.016 0.674 -1.014 -1.173 0.769 RESID 60 (E): -0.382 0.288 0.049 -1.750 -1.911 0.028 RESID 61 (E): 2.647 0.018 -0.247 -0.949 -2.214 0.192 RESID 62 (S): 0.744 -0.131 0.278 -0.518 -0.616 0.286 RESID 63 (Q): -0.488 ----- 1.013 0.469 0.398 -0.180 RESID 64 (N): -4.125 -0.110 0.358 0.438 -1.544 -0.263 RESID 65 (Q): -1.174 -0.308 1.134 0.311 -1.956 -0.386 RESID 66 (Q): -0.907 -0.065 0.643 -0.569 -1.637 -0.515 RESID 67 (E): 0.941 ----- -0.153 -0.824 -1.801 -0.295 DATA CS_STAT_INFO N RMS: 1.839 ppm Count: 66 Average Difference: -0.129 +/- 1.849 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 56 Average Difference: 0.037 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 66 Average Difference: -0.121 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 65 Average Difference: 0.340 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 59 Average Difference: 1.090 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 66 Average Difference: -0.007 +/- 0.433 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.579 -0.689 RESID 2 (G): C 174.890 174.890 174.545 0.345 RESID 2 (G): CA 45.550 45.550 45.004 0.546 RESID 2 (G): H 8.294 8.294 7.909 0.385 RESID 3 (I): N 120.800 120.800 121.105 -0.305 RESID 3 (I): HA 4.032 4.032 3.812 0.220 RESID 3 (I): C 176.740 176.740 177.592 -0.852 RESID 3 (I): CA 62.240 62.240 63.109 -0.869 RESID 3 (I): CB 37.460 37.460 38.436 -0.976 RESID 3 (I): H 7.861 7.861 8.189 -0.328 RESID 4 (V): N 121.090 121.090 119.591 1.499 RESID 4 (V): HA 3.883 3.883 3.800 0.083 RESID 4 (V): C 176.990 176.990 177.669 -0.679 RESID 4 (V): CA 63.620 63.620 65.700 -2.080 RESID 4 (V): CB 31.170 31.170 31.650 -0.480 RESID 4 (V): H 7.857 7.857 7.830 0.027 RESID 5 (Q): N 121.380 121.380 119.815 1.565 RESID 5 (Q): HA 4.235 4.235 3.904 0.331 RESID 5 (Q): C 176.960 176.960 178.087 -1.127 RESID 5 (Q): CA 56.750 56.750 59.490 -2.740 RESID 5 (Q): CB 28.250 28.250 28.115 0.135 RESID 5 (Q): H 8.051 8.051 8.620 -0.569 RESID 6 (Q): N 119.480 119.480 118.005 1.475 RESID 6 (Q): HA 4.368 4.368 3.940 0.428 RESID 6 (Q): C 176.720 176.720 178.671 -1.951 RESID 6 (Q): CA 56.120 56.120 58.931 -2.811 RESID 6 (Q): CB 28.220 28.220 28.407 -0.188 RESID 6 (Q): H 8.018 8.018 7.701 0.317 RESID 7 (Q): N 120.360 120.360 118.509 1.851 RESID 7 (Q): HA 4.189 4.189 4.030 0.159 RESID 7 (Q): C 176.180 176.180 178.741 -2.561 RESID 7 (Q): CA 56.850 56.850 58.693 -1.843 RESID 7 (Q): CB 28.080 28.080 28.383 -0.303 RESID 7 (Q): H 8.151 8.151 7.717 0.434 RESID 8 (N): N 119.230 119.230 118.367 0.863 RESID 8 (N): HA 4.452 4.452 4.596 -0.144 RESID 8 (N): C 176.300 176.300 177.603 -1.303 RESID 8 (N): CA 54.800 54.800 55.416 -0.616 RESID 8 (N): CB 38.200 38.200 38.238 -0.038 RESID 8 (N): H 8.256 8.256 8.652 -0.396 RESID 9 (N): N 119.840 119.840 120.069 -0.229 RESID 9 (N): C 177.150 177.150 177.308 -0.158 RESID 9 (N): CA 54.940 54.940 55.102 -0.163 RESID 9 (N): CB 37.680 37.680 38.515 -0.835 RESID 9 (N): H 8.319 8.319 8.548 -0.229 RESID 10 (L): N 122.900 122.900 122.277 0.623 RESID 10 (L): HA 4.134 4.134 4.042 0.092 RESID 10 (L): C 178.050 178.050 178.201 -0.151 RESID 10 (L): CA 57.690 57.690 58.341 -0.651 RESID 10 (L): CB 40.760 40.760 42.017 -1.257 RESID 10 (L): H 8.194 8.194 8.462 -0.268 RESID 11 (L): N 118.800 118.800 117.652 1.148 RESID 11 (L): HA 4.008 4.008 4.022 -0.014 RESID 11 (L): C 178.830 178.830 178.754 0.076 RESID 11 (L): CA 57.670 57.670 57.118 0.552 RESID 11 (L): CB 40.230 40.230 41.973 -1.743 RESID 11 (L): H 8.030 8.030 7.455 0.575 RESID 12 (R): N 117.710 117.710 118.456 -0.746 RESID 12 (R): HA 4.013 4.013 4.027 -0.014 RESID 12 (R): C 178.840 178.840 178.464 0.376 RESID 12 (R): CA 58.620 58.620 59.022 -0.402 RESID 12 (R): CB 29.050 29.050 30.112 -1.062 RESID 12 (R): H 7.845 7.845 7.437 0.408 RESID 13 (A): N 121.870 121.870 122.783 -0.913 RESID 13 (A): HA 4.194 4.194 4.106 0.088 RESID 13 (A): C 180.040 180.040 179.125 0.915 RESID 13 (A): CA 54.480 54.480 54.904 -0.424 RESID 13 (A): CB 17.500 17.500 18.227 -0.727 RESID 13 (A): H 7.681 7.681 8.567 -0.886 RESID 14 (I): N 118.010 118.010 118.540 -0.530 RESID 14 (I): HA 3.733 3.733 3.714 0.019 RESID 14 (I): C 177.760 177.760 178.124 -0.364 RESID 14 (I): CA 64.340 64.340 64.911 -0.571 RESID 14 (I): CB 37.200 37.200 37.992 -0.792 RESID 14 (I): H 7.975 7.975 7.554 0.421 RESID 15 (E): N 117.430 117.430 118.698 -1.268 RESID 15 (E): HA 3.952 3.952 4.418 -0.466 RESID 15 (E): C 177.030 177.030 177.817 -0.787 RESID 15 (E): CA 57.920 57.920 59.016 -1.096 RESID 15 (E): CB 27.420 27.420 29.536 -2.116 RESID 15 (E): H 8.110 8.110 7.982 0.128 RESID 16 (A): N 119.580 119.580 119.642 -0.062 RESID 16 (A): HA 4.343 4.343 4.307 0.036 RESID 16 (A): C 178.570 178.570 176.964 1.606 RESID 16 (A): CA 52.650 52.650 52.781 -0.131 RESID 16 (A): CB 18.080 18.080 17.238 0.843 RESID 16 (A): H 7.457 7.457 8.099 -0.642 RESID 17 (Q): N 118.840 118.840 113.971 4.869 RESID 17 (Q): HA 4.431 4.431 4.465 -0.034 RESID 17 (Q): C 176.160 176.160 176.275 -0.115 RESID 17 (Q): CA 54.630 54.630 55.593 -0.963 RESID 17 (Q): CB 26.380 26.380 29.413 -3.033 RESID 17 (Q): H 7.642 7.642 8.047 -0.405 RESID 18 (Q): N 120.730 120.730 120.990 -0.260 RESID 18 (Q): HA 4.017 4.017 3.951 0.066 RESID 18 (Q): C 177.480 177.480 177.491 -0.011 RESID 18 (Q): CA 58.290 58.290 59.400 -1.110 RESID 18 (Q): CB 28.120 28.120 28.734 -0.614 RESID 18 (Q): H 7.975 7.975 7.618 0.357 RESID 19 (H): N 117.470 117.470 118.715 -1.245 RESID 19 (H): HA 4.674 4.674 4.384 0.290 RESID 19 (H): C 176.330 176.330 177.502 -1.172 RESID 19 (H): CA 56.960 56.960 59.533 -2.573 RESID 19 (H): CB 27.420 27.420 29.497 -2.077 RESID 19 (H): H 8.697 8.697 8.451 0.246 RESID 20 (L): N 120.410 120.410 121.867 -1.457 RESID 20 (L): HA 4.050 4.050 4.123 -0.073 RESID 20 (L): C 179.680 179.680 178.164 1.516 RESID 20 (L): CA 57.740 57.740 57.552 0.188 RESID 20 (L): CB 40.830 40.830 41.059 -0.229 RESID 20 (L): H 8.026 8.026 8.376 -0.350 RESID 21 (L): N 121.930 121.930 119.261 2.669 RESID 21 (L): HA 4.059 4.059 3.951 0.108 RESID 21 (L): C 178.540 178.540 179.428 -0.888 RESID 21 (L): CA 58.130 58.130 58.621 -0.491 RESID 21 (L): CB 40.130 40.130 40.796 -0.666 RESID 21 (L): H 8.433 8.433 7.624 0.809 RESID 22 (Q): N 118.540 118.540 117.961 0.579 RESID 22 (Q): HA 4.013 4.013 4.197 -0.184 RESID 22 (Q): C 179.430 179.430 178.653 0.777 RESID 22 (Q): CA 58.900 58.900 58.519 0.381 RESID 22 (Q): CB 27.470 27.470 28.538 -1.068 RESID 22 (Q): H 8.087 8.087 7.587 0.500 RESID 23 (L): N 120.750 120.750 121.113 -0.363 RESID 23 (L): HA 4.231 4.231 3.983 0.248 RESID 23 (L): C 178.420 178.420 178.771 -0.351 RESID 23 (L): CA 57.630 57.630 58.341 -0.711 RESID 23 (L): CB 41.290 41.290 42.087 -0.797 RESID 23 (L): H 8.013 8.013 8.664 -0.651 RESID 24 (T): N 116.790 116.790 115.827 0.963 RESID 24 (T): C 176.180 176.180 176.711 -0.531 RESID 24 (T): H 8.024 8.024 8.525 -0.501 RESID 25 (V): N 121.130 121.130 120.872 0.258 RESID 25 (V): HA 3.575 3.575 3.884 -0.309 RESID 25 (V): C 177.600 177.600 177.861 -0.261 RESID 25 (V): CA 66.820 66.820 66.142 0.678 RESID 25 (V): CB 30.830 30.830 31.532 -0.702 RESID 25 (V): H 8.068 8.068 7.476 0.592 RESID 26 (W): N 120.520 120.520 120.575 -0.055 RESID 26 (W): HA 4.180 4.180 4.666 -0.486 RESID 26 (W): C 178.700 178.700 178.618 0.082 RESID 26 (W): CA 61.430 61.430 60.663 0.767 RESID 26 (W): CB 27.740 27.740 29.145 -1.405 RESID 26 (W): H 7.983 7.983 8.588 -0.605 RESID 27 (G): N 107.880 107.880 108.004 -0.124 RESID 27 (G): C 174.990 174.990 176.148 -1.158 RESID 27 (G): CA 47.240 47.240 47.481 -0.241 RESID 27 (G): H 8.846 8.846 9.043 -0.197 RESID 28 (I): N 122.330 122.330 117.148 5.182 RESID 28 (I): HA 3.612 3.612 3.913 -0.301 RESID 28 (I): C 178.030 178.030 177.319 0.711 RESID 28 (I): CA 64.860 64.860 64.059 0.801 RESID 28 (I): CB 36.510 36.510 37.631 -1.121 RESID 28 (I): H 8.427 8.427 7.649 0.778 RESID 29 (K): N 119.850 119.850 121.210 -1.360 RESID 29 (K): HA 4.022 4.022 3.970 0.052 RESID 29 (K): C 180.050 180.050 178.905 1.145 RESID 29 (K): CA 59.270 59.270 59.196 0.074 RESID 29 (K): CB 30.680 30.680 31.916 -1.236 RESID 29 (K): H 7.993 7.993 7.802 0.191 RESID 30 (Q): N 118.870 118.870 118.346 0.524 RESID 30 (Q): HA 3.840 3.840 4.086 -0.246 RESID 30 (Q): C 178.750 178.750 178.671 0.079 RESID 30 (Q): CA 57.160 57.160 58.301 -1.141 RESID 30 (Q): CB 26.860 26.860 28.443 -1.583 RESID 30 (Q): H 7.800 7.800 7.928 -0.128 RESID 31 (L): N 120.220 120.220 121.012 -0.792 RESID 31 (L): HA 3.966 3.966 4.137 -0.171 RESID 31 (L): C 179.300 179.300 178.794 0.506 RESID 31 (L): CA 57.210 57.210 57.941 -0.731 RESID 31 (L): CB 40.660 40.660 41.727 -1.067 RESID 31 (L): H 7.873 7.873 7.641 0.232 RESID 32 (Q): N 118.830 118.830 119.543 -0.713 RESID 32 (Q): HA 3.943 3.943 3.870 0.073 RESID 32 (Q): C 177.910 177.910 178.301 -0.391 RESID 32 (Q): CA 58.220 58.220 58.998 -0.778 RESID 32 (Q): CB 28.020 28.020 28.536 -0.516 RESID 32 (Q): H 8.216 8.216 7.869 0.347 RESID 33 (A): N 121.340 121.340 119.235 2.105 RESID 33 (A): HA 4.185 4.185 4.125 0.060 RESID 33 (A): C 179.050 179.050 177.879 1.171 RESID 33 (A): CA 53.460 53.460 53.447 0.013 RESID 33 (A): CB 17.720 17.720 18.380 -0.660 RESID 33 (A): H 7.647 7.647 7.552 0.095 RESID 34 (R): N 117.580 117.580 117.908 -0.328 RESID 34 (R): HA 4.306 4.306 4.150 0.156 RESID 34 (R): C 176.800 176.800 176.478 0.322 RESID 34 (R): CA 56.230 56.230 57.049 -0.819 RESID 34 (R): CB 29.650 29.650 30.652 -1.002 RESID 34 (R): H 7.612 7.612 8.132 -0.520 RESID 35 (S): N 114.960 114.960 113.810 1.150 RESID 35 (S): HA 4.343 4.343 4.549 -0.206 RESID 35 (S): C 175.290 175.290 175.679 -0.389 RESID 35 (S): CA 58.930 58.930 57.700 1.230 RESID 35 (S): CB 63.370 63.370 64.829 -1.459 RESID 35 (S): H 7.827 7.827 7.628 0.199 RESID 36 (G): N 110.340 110.340 110.402 -0.062 RESID 36 (G): C 174.840 174.840 174.131 0.709 RESID 36 (G): CA 45.340 45.340 44.194 1.146 RESID 36 (G): H 8.132 8.132 8.698 -0.566 RESID 37 (G): N 108.880 108.880 107.090 1.790 RESID 37 (G): C 174.400 174.400 174.669 -0.269 RESID 37 (G): CA 44.970 44.970 44.532 0.438 RESID 37 (G): H 8.190 8.190 7.343 0.847 RESID 38 (R): N 120.630 120.630 121.942 -1.312 RESID 38 (R): HA 4.315 4.315 4.512 -0.197 RESID 38 (R): C 176.900 176.900 175.969 0.931 RESID 38 (R): CA 56.050 56.050 55.687 0.363 RESID 38 (R): CB 29.750 29.750 29.595 0.155 RESID 38 (R): H 8.118 8.118 8.440 -0.322 RESID 39 (G): N 109.360 109.360 108.672 0.688 RESID 39 (G): C 174.690 174.690 173.905 0.785 RESID 39 (G): CA 45.120 45.120 44.557 0.563 RESID 39 (G): H 8.374 8.374 8.214 0.160 RESID 40 (G): N 109.060 109.060 107.535 1.525 RESID 40 (G): C 174.680 174.680 174.050 0.630 RESID 40 (G): CA 45.080 45.080 45.000 0.080 RESID 40 (G): H 7.995 7.995 8.371 -0.376 RESID 41 (W): N 121.260 121.260 127.068 -5.808 RESID 41 (W): HA 4.399 4.399 4.794 -0.395 RESID 41 (W): C 177.300 177.300 176.213 1.087 RESID 41 (W): CA 58.580 58.580 57.333 1.247 RESID 41 (W): CB 28.690 28.690 30.827 -2.137 RESID 41 (W): H 8.176 8.176 8.928 -0.752 RESID 42 (M): N 118.570 118.570 120.237 -1.667 RESID 42 (M): HA 4.185 4.185 4.137 0.048 RESID 42 (M): C 177.930 177.930 178.422 -0.492 RESID 42 (M): CA 57.460 57.460 58.667 -1.207 RESID 42 (M): CB 30.920 30.920 32.320 -1.400 RESID 42 (M): H 8.120 8.120 8.273 -0.153 RESID 43 (E): N 119.600 119.600 119.039 0.561 RESID 43 (E): HA 4.199 4.199 3.956 0.243 RESID 43 (E): C 177.980 177.980 178.767 -0.787 RESID 43 (E): CA 57.520 57.520 60.081 -2.561 RESID 43 (E): CB 27.560 27.560 28.957 -1.397 RESID 43 (E): H 7.834 7.834 8.768 -0.934 RESID 44 (W): N 120.890 120.890 117.274 3.616 RESID 44 (W): HA 4.492 4.492 4.406 0.086 RESID 44 (W): C 177.480 177.480 177.769 -0.289 RESID 44 (W): CA 58.960 58.960 59.023 -0.063 RESID 44 (W): CB 28.420 28.420 28.618 -0.198 RESID 44 (W): H 7.824 7.824 8.516 -0.692 RESID 45 (D): N 118.210 118.210 117.794 0.416 RESID 45 (D): HA 4.352 4.352 4.624 -0.272 RESID 45 (D): C 177.070 177.070 176.979 0.091 RESID 45 (D): CA 55.950 55.950 56.054 -0.104 RESID 45 (D): CB 38.260 38.260 40.653 -2.393 RESID 45 (D): H 8.325 8.325 7.893 0.432 RESID 46 (R): N 119.510 119.510 119.810 -0.300 RESID 46 (R): HA 4.101 4.101 4.367 -0.266 RESID 46 (R): C 178.410 178.410 178.002 0.408 RESID 46 (R): CA 58.440 58.440 58.229 0.211 RESID 46 (R): CB 29.190 29.190 31.302 -2.112 RESID 46 (R): H 7.860 7.860 8.191 -0.331 RESID 47 (E): N 118.470 118.470 120.910 -2.440 RESID 47 (E): HA 4.287 4.287 4.169 0.118 RESID 47 (E): C 178.170 178.170 178.633 -0.463 RESID 47 (E): CA 57.810 57.810 59.129 -1.319 RESID 47 (E): CB 27.720 27.720 29.486 -1.766 RESID 47 (E): H 7.874 7.874 7.600 0.274 RESID 48 (I): N 118.800 118.800 115.140 3.660 RESID 48 (I): HA 3.929 3.929 3.802 0.127 RESID 48 (I): C 178.060 178.060 177.307 0.753 RESID 48 (I): CA 64.030 64.030 63.999 0.031 RESID 48 (I): CB 36.990 36.990 37.427 -0.437 RESID 48 (I): H 8.199 8.199 7.593 0.606 RESID 49 (N): N 119.580 119.580 118.961 0.619 RESID 49 (N): HA 4.599 4.599 4.676 -0.077 RESID 49 (N): C 177.110 177.110 177.066 0.044 RESID 49 (N): CA 55.700 55.700 55.532 0.168 RESID 49 (N): CB 38.080 38.080 38.181 -0.101 RESID 49 (N): H 8.085 8.085 7.996 0.089 RESID 50 (N): N 118.690 118.690 120.096 -1.406 RESID 50 (N): HA 4.534 4.534 4.424 0.110 RESID 50 (N): C 177.120 177.120 177.337 -0.217 RESID 50 (N): CA 55.060 55.060 56.483 -1.423 RESID 50 (N): CB 37.680 37.680 38.560 -0.880 RESID 50 (N): H 8.020 8.020 8.056 -0.036 RESID 51 (Y): N 118.430 118.430 117.967 0.463 RESID 51 (Y): HA 4.534 4.534 4.460 0.074 RESID 51 (Y): C 177.480 177.480 176.219 1.261 RESID 51 (Y): CA 60.430 60.430 60.078 0.352 RESID 51 (Y): CB 37.710 37.710 38.727 -1.017 RESID 51 (Y): H 8.106 8.106 7.733 0.373 RESID 52 (T): N 114.470 114.470 115.114 -0.644 RESID 52 (T): HA 3.943 3.943 4.280 -0.337 RESID 52 (T): C 176.970 176.970 176.067 0.903 RESID 52 (T): CA 66.220 66.220 65.399 0.821 RESID 52 (T): CB 67.580 67.580 69.102 -1.522 RESID 52 (T): H 8.247 8.247 7.966 0.281 RESID 53 (S): N 118.260 118.260 118.501 -0.241 RESID 53 (S): HA 4.338 4.338 4.467 -0.129 RESID 53 (S): C 176.990 176.990 175.882 1.108 RESID 53 (S): CA 61.300 61.300 61.017 0.283 RESID 53 (S): CB 62.020 62.020 63.066 -1.046 RESID 53 (S): H 8.064 8.064 7.756 0.308 RESID 54 (L): N 123.950 123.950 122.803 1.147 RESID 54 (L): HA 4.250 4.250 4.086 0.164 RESID 54 (L): C 179.060 179.060 177.667 1.393 RESID 54 (L): CA 57.690 57.690 57.625 0.065 RESID 54 (L): CB 40.990 40.990 42.162 -1.172 RESID 54 (L): H 7.631 7.631 7.344 0.287 RESID 55 (I): N 118.770 118.770 116.076 2.694 RESID 55 (I): HA 3.719 3.719 3.896 -0.177 RESID 55 (I): C 177.570 177.570 176.833 0.737 RESID 55 (I): CA 64.520 64.520 62.049 2.471 RESID 55 (I): CB 36.460 36.460 37.932 -1.472 RESID 55 (I): H 8.051 8.051 7.512 0.539 RESID 56 (H): N 117.770 117.770 120.478 -2.708 RESID 56 (H): HA 4.255 4.255 4.436 -0.181 RESID 56 (H): C 176.790 176.790 177.151 -0.361 RESID 56 (H): CA 59.090 59.090 59.065 0.025 RESID 56 (H): CB 27.600 27.600 29.743 -2.143 RESID 56 (H): H 8.339 8.339 7.762 0.577 RESID 57 (S): N 115.350 115.350 115.172 0.178 RESID 57 (S): HA 4.245 4.245 4.262 -0.017 RESID 57 (S): C 175.990 175.990 175.993 -0.003 RESID 57 (S): CA 61.580 61.580 61.235 0.345 RESID 57 (S): CB 62.280 62.280 62.908 -0.628 RESID 57 (S): H 8.137 8.137 7.848 0.289 RESID 58 (L): N 122.540 122.540 123.231 -0.691 RESID 58 (L): HA 4.162 4.162 4.133 0.029 RESID 58 (L): C 178.930 178.930 177.958 0.972 RESID 58 (L): CA 57.290 57.290 57.351 -0.061 RESID 58 (L): CB 41.190 41.190 42.168 -0.978 RESID 58 (L): H 7.914 7.914 7.549 0.365 RESID 59 (I): N 118.010 118.010 118.673 -0.663 RESID 59 (I): HA 3.789 3.789 3.631 0.158 RESID 59 (I): C 178.120 178.120 177.678 0.442 RESID 59 (I): CA 63.830 63.830 65.673 -1.843 RESID 59 (I): CB 37.150 37.150 37.931 -0.781 RESID 59 (I): H 7.921 7.921 7.460 0.461 RESID 60 (E): N 119.640 119.640 119.257 0.383 RESID 60 (E): HA 4.134 4.134 3.830 0.304 RESID 60 (E): C 177.950 177.950 177.797 0.153 RESID 60 (E): CA 57.560 57.560 59.254 -1.694 RESID 60 (E): CB 27.710 27.710 29.471 -1.761 RESID 60 (E): H 7.925 7.925 7.753 0.172 RESID 61 (E): N 118.990 118.990 116.504 2.486 RESID 61 (E): HA 4.245 4.245 4.259 -0.014 RESID 61 (E): C 177.450 177.450 177.763 -0.313 RESID 61 (E): CA 57.100 57.100 57.989 -0.889 RESID 61 (E): CB 27.620 27.620 29.866 -2.247 RESID 61 (E): H 8.048 8.048 7.577 0.471 RESID 62 (S): N 115.260 115.260 115.021 0.239 RESID 62 (S): HA 4.324 4.324 4.414 -0.090 RESID 62 (S): C 174.940 174.940 174.658 0.282 RESID 62 (S): CA 59.620 59.620 60.570 -0.950 RESID 62 (S): CB 63.130 63.130 63.892 -0.762 RESID 62 (S): H 7.893 7.893 7.581 0.312 RESID 63 (Q): N 120.400 120.400 120.797 -0.397 RESID 63 (Q): C 176.070 176.070 175.066 1.004 RESID 63 (Q): CA 55.790 55.790 55.369 0.421 RESID 63 (Q): CB 28.700 28.700 28.118 0.582 RESID 63 (Q): H 7.824 7.824 7.979 -0.155 RESID 64 (N): N 119.180 119.180 123.248 -4.068 RESID 64 (N): HA 4.695 4.695 4.820 -0.125 RESID 64 (N): C 175.300 175.300 174.970 0.330 RESID 64 (N): CA 53.280 53.280 52.744 0.536 RESID 64 (N): CB 38.340 38.340 39.987 -1.647 RESID 64 (N): H 8.059 8.059 8.233 -0.174 RESID 65 (Q): N 120.740 120.740 121.870 -1.130 RESID 65 (Q): HA 4.320 4.320 4.651 -0.331 RESID 65 (Q): C 175.890 175.890 174.780 1.110 RESID 65 (Q): CA 55.700 55.700 55.333 0.367 RESID 65 (Q): CB 28.530 28.530 30.643 -2.113 RESID 65 (Q): H 8.144 8.144 8.530 -0.386 RESID 66 (Q): N 121.070 121.070 120.920 0.150 RESID 66 (Q): HA 4.320 4.320 4.353 -0.033 RESID 66 (Q): C 175.840 175.840 175.133 0.707 RESID 66 (Q): CA 55.610 55.610 56.239 -0.629 RESID 66 (Q): CB 28.670 28.670 30.181 -1.511 RESID 66 (Q): H 8.199 8.199 8.701 -0.502 RESID 67 (E): N 122.320 122.320 121.315 1.005 RESID 67 (E): C 175.200 175.200 175.364 -0.164 RESID 67 (E): CA 55.650 55.650 56.511 -0.861 RESID 67 (E): CB 28.410 28.410 30.194 -1.784 RESID 67 (E): H 8.194 8.194 8.471 -0.277 N HA C CA CB H RESID 3 (I): -0.305 0.220 -0.852 -0.869 -0.976 -0.328 RESID 4 (V): 1.499 0.083 -0.679 -2.080 -0.480 0.027 RESID 5 (Q): 1.565 0.331 -1.127 -2.740 0.135 -0.569 RESID 6 (Q): 1.475 0.428 -1.951 -2.811 -0.188 0.317 RESID 7 (Q): 1.851 0.159 -2.561 -1.843 -0.303 0.434 RESID 8 (N): 0.863 -0.144 -1.303 -0.616 -0.038 -0.396 RESID 9 (N): -0.229 ----- -0.158 -0.163 -0.835 -0.229 RESID 10 (L): 0.623 0.092 -0.151 -0.651 -1.257 -0.268 RESID 11 (L): 1.148 -0.014 0.076 0.552 -1.743 0.575 RESID 12 (R): -0.746 -0.014 0.376 -0.402 -1.062 0.408 RESID 13 (A): -0.913 0.088 0.915 -0.424 -0.727 -0.886 RESID 14 (I): -0.530 0.019 -0.364 -0.571 -0.792 0.421 RESID 15 (E): -1.268 -0.466 -0.787 -1.096 -2.116 0.128 RESID 16 (A): -0.062 0.036 1.606 -0.131 0.843 -0.642 RESID 17 (Q): 4.869 -0.034 -0.115 -0.963 -3.033 -0.405 RESID 18 (Q): -0.260 0.066 -0.011 -1.110 -0.614 0.357 RESID 19 (H): -1.245 0.290 -1.172 -2.573 -2.077 0.246 RESID 20 (L): -1.457 -0.073 1.516 0.188 -0.229 -0.350 RESID 21 (L): 2.669 0.108 -0.888 -0.491 -0.666 0.809 RESID 22 (Q): 0.579 -0.184 0.777 0.381 -1.068 0.500 RESID 23 (L): -0.363 0.248 -0.351 -0.711 -0.797 -0.651 RESID 24 (T): 0.963 ----- -0.531 ----- ----- -0.501 RESID 25 (V): 0.258 -0.309 -0.261 0.678 -0.702 0.592 RESID 26 (W): -0.055 -0.486 0.082 0.767 -1.405 -0.605 RESID 27 (G): -0.124 ----- -1.158 -0.241 ----- -0.197 RESID 28 (I): 5.182 -0.301 0.711 0.801 -1.121 0.778 RESID 29 (K): -1.360 0.052 1.145 0.074 -1.236 0.191 RESID 30 (Q): 0.524 -0.246 0.079 -1.141 -1.583 -0.128 RESID 31 (L): -0.792 -0.171 0.506 -0.731 -1.067 0.232 RESID 32 (Q): -0.713 0.073 -0.391 -0.778 -0.516 0.347 RESID 33 (A): 2.105 0.060 1.171 0.013 -0.660 0.095 RESID 34 (R): -0.328 0.156 0.322 -0.819 -1.002 -0.520 RESID 35 (S): 1.150 -0.206 -0.389 1.230 -1.459 0.199 RESID 36 (G): -0.062 ----- 0.709 1.146 ----- -0.566 RESID 37 (G): 1.790 ----- -0.269 0.438 ----- 0.847 RESID 38 (R): -1.312 -0.197 0.931 0.363 0.155 -0.322 RESID 39 (G): 0.688 ----- 0.785 0.563 ----- 0.160 RESID 40 (G): 1.525 ----- 0.630 0.080 ----- -0.376 RESID 41 (W): -5.808 -0.395 1.087 1.247 -2.137 -0.752 RESID 42 (M): -1.667 0.048 -0.492 -1.207 -1.400 -0.153 RESID 43 (E): 0.561 0.243 -0.787 -2.561 -1.397 -0.934 RESID 44 (W): 3.616 0.086 -0.289 -0.063 -0.198 -0.692 RESID 45 (D): 0.416 -0.272 0.091 -0.104 -2.393 0.432 RESID 46 (R): -0.300 -0.266 0.408 0.211 -2.112 -0.331 RESID 47 (E): -2.440 0.118 -0.463 -1.319 -1.766 0.274 RESID 48 (I): 3.660 0.127 0.753 0.031 -0.437 0.606 RESID 49 (N): 0.619 -0.077 0.044 0.168 -0.101 0.089 RESID 50 (N): -1.406 0.110 -0.217 -1.423 -0.880 -0.036 RESID 51 (Y): 0.463 0.074 1.261 0.352 -1.017 0.373 RESID 52 (T): -0.644 -0.337 0.903 0.821 -1.522 0.281 RESID 53 (S): -0.241 -0.129 1.108 0.283 -1.046 0.308 RESID 54 (L): 1.147 0.164 1.393 0.065 -1.172 0.287 RESID 55 (I): 2.694 -0.177 0.737 2.471 -1.472 0.539 RESID 56 (H): -2.708 -0.181 -0.361 0.025 -2.143 0.577 RESID 57 (S): 0.178 -0.017 -0.003 0.345 -0.628 0.289 RESID 58 (L): -0.691 0.029 0.972 -0.061 -0.978 0.365 RESID 59 (I): -0.663 0.158 0.442 -1.843 -0.781 0.461 RESID 60 (E): 0.383 0.304 0.153 -1.694 -1.761 0.172 RESID 61 (E): 2.486 -0.014 -0.313 -0.889 -2.247 0.471 RESID 62 (S): 0.239 -0.090 0.282 -0.950 -0.762 0.312 RESID 63 (Q): -0.397 ----- 1.004 0.421 0.582 -0.155 RESID 64 (N): -4.068 -0.125 0.330 0.536 -1.647 -0.174 RESID 65 (Q): -1.130 -0.331 1.110 0.367 -2.113 -0.386 RESID 66 (Q): 0.150 -0.033 0.707 -0.629 -1.511 -0.502 RESID 67 (E): 1.005 ----- -0.164 -0.861 -1.784 -0.277 DATA CS_STAT_INFO N RMS: 1.789 ppm Count: 66 Average Difference: -0.212 +/- 1.790 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 56 Average Difference: 0.023 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 66 Average Difference: -0.105 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 65 Average Difference: 0.345 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.315 ppm Count: 59 Average Difference: 1.075 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 66 Average Difference: -0.024 +/- 0.452 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.675 -0.785 RESID 2 (G): C 174.890 174.890 174.664 0.226 RESID 2 (G): CA 45.550 45.550 44.981 0.569 RESID 2 (G): H 8.294 8.294 7.946 0.348 RESID 3 (I): N 120.800 120.800 120.945 -0.145 RESID 3 (I): HA 4.032 4.032 3.786 0.246 RESID 3 (I): C 176.740 176.740 177.576 -0.836 RESID 3 (I): CA 62.240 62.240 63.217 -0.977 RESID 3 (I): CB 37.460 37.460 38.367 -0.907 RESID 3 (I): H 7.861 7.861 8.196 -0.335 RESID 4 (V): N 121.090 121.090 119.589 1.501 RESID 4 (V): HA 3.883 3.883 3.820 0.063 RESID 4 (V): C 176.990 176.990 177.669 -0.679 RESID 4 (V): CA 63.620 63.620 65.755 -2.135 RESID 4 (V): CB 31.170 31.170 31.701 -0.531 RESID 4 (V): H 7.857 7.857 7.750 0.107 RESID 5 (Q): N 121.380 121.380 119.774 1.606 RESID 5 (Q): HA 4.235 4.235 3.901 0.334 RESID 5 (Q): C 176.960 176.960 178.118 -1.158 RESID 5 (Q): CA 56.750 56.750 59.585 -2.835 RESID 5 (Q): CB 28.250 28.250 28.152 0.098 RESID 5 (Q): H 8.051 8.051 8.601 -0.550 RESID 6 (Q): N 119.480 119.480 118.046 1.434 RESID 6 (Q): HA 4.368 4.368 3.917 0.451 RESID 6 (Q): C 176.720 176.720 178.619 -1.899 RESID 6 (Q): CA 56.120 56.120 59.013 -2.893 RESID 6 (Q): CB 28.220 28.220 28.327 -0.107 RESID 6 (Q): H 8.018 8.018 7.794 0.224 RESID 7 (Q): N 120.360 120.360 118.263 2.097 RESID 7 (Q): HA 4.189 4.189 4.028 0.161 RESID 7 (Q): C 176.180 176.180 178.732 -2.552 RESID 7 (Q): CA 56.850 56.850 58.692 -1.842 RESID 7 (Q): CB 28.080 28.080 28.373 -0.293 RESID 7 (Q): H 8.151 8.151 7.820 0.331 RESID 8 (N): N 119.230 119.230 118.770 0.460 RESID 8 (N): HA 4.452 4.452 4.595 -0.143 RESID 8 (N): C 176.300 176.300 177.600 -1.300 RESID 8 (N): CA 54.800 54.800 55.518 -0.718 RESID 8 (N): CB 38.200 38.200 38.257 -0.057 RESID 8 (N): H 8.256 8.256 8.526 -0.270 RESID 9 (N): N 119.840 119.840 120.428 -0.588 RESID 9 (N): C 177.150 177.150 177.547 -0.397 RESID 9 (N): CA 54.940 54.940 55.472 -0.532 RESID 9 (N): CB 37.680 37.680 38.365 -0.685 RESID 9 (N): H 8.319 8.319 8.731 -0.412 RESID 10 (L): N 122.900 122.900 121.782 1.118 RESID 10 (L): HA 4.134 4.134 4.028 0.106 RESID 10 (L): C 178.050 178.050 178.261 -0.211 RESID 10 (L): CA 57.690 57.690 58.275 -0.585 RESID 10 (L): CB 40.760 40.760 42.010 -1.250 RESID 10 (L): H 8.194 8.194 8.523 -0.329 RESID 11 (L): N 118.800 118.800 118.028 0.772 RESID 11 (L): HA 4.008 4.008 4.053 -0.045 RESID 11 (L): C 178.830 178.830 178.761 0.069 RESID 11 (L): CA 57.670 57.670 57.057 0.613 RESID 11 (L): CB 40.230 40.230 41.993 -1.763 RESID 11 (L): H 8.030 8.030 7.508 0.522 RESID 12 (R): N 117.710 117.710 118.875 -1.165 RESID 12 (R): HA 4.013 4.013 4.039 -0.026 RESID 12 (R): C 178.840 178.840 178.690 0.150 RESID 12 (R): CA 58.620 58.620 59.088 -0.468 RESID 12 (R): CB 29.050 29.050 30.241 -1.191 RESID 12 (R): H 7.845 7.845 7.598 0.247 RESID 13 (A): N 121.870 121.870 122.594 -0.724 RESID 13 (A): HA 4.194 4.194 4.092 0.102 RESID 13 (A): C 180.040 180.040 179.239 0.801 RESID 13 (A): CA 54.480 54.480 54.962 -0.481 RESID 13 (A): CB 17.500 17.500 18.231 -0.731 RESID 13 (A): H 7.681 7.681 8.554 -0.873 RESID 14 (I): N 118.010 118.010 118.617 -0.607 RESID 14 (I): HA 3.733 3.733 3.686 0.047 RESID 14 (I): C 177.760 177.760 178.400 -0.640 RESID 14 (I): CA 64.340 64.340 65.123 -0.783 RESID 14 (I): CB 37.200 37.200 37.992 -0.792 RESID 14 (I): H 7.975 7.975 7.573 0.402 RESID 15 (E): N 117.430 117.430 118.792 -1.362 RESID 15 (E): HA 3.952 3.952 4.440 -0.488 RESID 15 (E): C 177.030 177.030 177.985 -0.955 RESID 15 (E): CA 57.920 57.920 58.965 -1.045 RESID 15 (E): CB 27.420 27.420 29.495 -2.075 RESID 15 (E): H 8.110 8.110 7.910 0.200 RESID 16 (A): N 119.580 119.580 119.529 0.051 RESID 16 (A): HA 4.343 4.343 4.324 0.019 RESID 16 (A): C 178.570 178.570 177.057 1.513 RESID 16 (A): CA 52.650 52.650 52.823 -0.173 RESID 16 (A): CB 18.080 18.080 17.380 0.700 RESID 16 (A): H 7.457 7.457 7.930 -0.473 RESID 17 (Q): N 118.840 118.840 114.035 4.805 RESID 17 (Q): HA 4.431 4.431 4.475 -0.044 RESID 17 (Q): C 176.160 176.160 176.306 -0.146 RESID 17 (Q): CA 54.630 54.630 55.532 -0.902 RESID 17 (Q): CB 26.380 26.380 29.372 -2.992 RESID 17 (Q): H 7.642 7.642 7.915 -0.273 RESID 18 (Q): N 120.730 120.730 120.944 -0.214 RESID 18 (Q): HA 4.017 4.017 3.952 0.065 RESID 18 (Q): C 177.480 177.480 177.452 0.028 RESID 18 (Q): CA 58.290 58.290 59.388 -1.098 RESID 18 (Q): CB 28.120 28.120 28.727 -0.607 RESID 18 (Q): H 7.975 7.975 7.593 0.382 RESID 19 (H): N 117.470 117.470 118.645 -1.175 RESID 19 (H): HA 4.674 4.674 4.385 0.289 RESID 19 (H): C 176.330 176.330 177.497 -1.167 RESID 19 (H): CA 56.960 56.960 59.543 -2.583 RESID 19 (H): CB 27.420 27.420 29.498 -2.078 RESID 19 (H): H 8.697 8.697 8.441 0.256 RESID 20 (L): N 120.410 120.410 122.074 -1.664 RESID 20 (L): HA 4.050 4.050 4.127 -0.077 RESID 20 (L): C 179.680 179.680 178.377 1.303 RESID 20 (L): CA 57.740 57.740 57.653 0.087 RESID 20 (L): CB 40.830 40.830 41.181 -0.351 RESID 20 (L): H 8.026 8.026 8.396 -0.370 RESID 21 (L): N 121.930 121.930 119.147 2.783 RESID 21 (L): HA 4.059 4.059 3.944 0.115 RESID 21 (L): C 178.540 178.540 179.443 -0.903 RESID 21 (L): CA 58.130 58.130 58.555 -0.425 RESID 21 (L): CB 40.130 40.130 40.778 -0.647 RESID 21 (L): H 8.433 8.433 7.621 0.812 RESID 22 (Q): N 118.540 118.540 117.945 0.595 RESID 22 (Q): HA 4.013 4.013 4.184 -0.171 RESID 22 (Q): C 179.430 179.430 178.605 0.825 RESID 22 (Q): CA 58.900 58.900 58.530 0.370 RESID 22 (Q): CB 27.470 27.470 28.579 -1.109 RESID 22 (Q): H 8.087 8.087 7.567 0.520 RESID 23 (L): N 120.750 120.750 121.204 -0.454 RESID 23 (L): HA 4.231 4.231 3.954 0.277 RESID 23 (L): C 178.420 178.420 178.735 -0.315 RESID 23 (L): CA 57.630 57.630 58.410 -0.780 RESID 23 (L): CB 41.290 41.290 42.072 -0.782 RESID 23 (L): H 8.013 8.013 8.598 -0.585 RESID 24 (T): N 116.790 116.790 115.684 1.106 RESID 24 (T): C 176.180 176.180 176.693 -0.513 RESID 24 (T): H 8.024 8.024 8.556 -0.532 RESID 25 (V): N 121.130 121.130 120.981 0.149 RESID 25 (V): HA 3.575 3.575 3.855 -0.280 RESID 25 (V): C 177.600 177.600 178.121 -0.521 RESID 25 (V): CA 66.820 66.820 66.426 0.394 RESID 25 (V): CB 30.830 30.830 31.523 -0.694 RESID 25 (V): H 8.068 8.068 7.464 0.604 RESID 26 (W): N 120.520 120.520 120.536 -0.016 RESID 26 (W): HA 4.180 4.180 4.678 -0.498 RESID 26 (W): C 178.700 178.700 178.681 0.019 RESID 26 (W): CA 61.430 61.430 60.488 0.942 RESID 26 (W): CB 27.740 27.740 29.020 -1.280 RESID 26 (W): H 7.983 7.983 8.685 -0.702 RESID 27 (G): N 107.880 107.880 108.838 -0.958 RESID 27 (G): C 174.990 174.990 175.949 -0.959 RESID 27 (G): CA 47.240 47.240 47.309 -0.069 RESID 27 (G): H 8.846 8.846 8.964 -0.118 RESID 28 (I): N 122.330 122.330 118.037 4.293 RESID 28 (I): HA 3.612 3.612 3.838 -0.226 RESID 28 (I): C 178.030 178.030 177.318 0.712 RESID 28 (I): CA 64.860 64.860 64.406 0.454 RESID 28 (I): CB 36.510 36.510 37.472 -0.962 RESID 28 (I): H 8.427 8.427 8.076 0.351 RESID 29 (K): N 119.850 119.850 120.857 -1.007 RESID 29 (K): HA 4.022 4.022 3.979 0.043 RESID 29 (K): C 180.050 180.050 178.962 1.088 RESID 29 (K): CA 59.270 59.270 59.132 0.138 RESID 29 (K): CB 30.680 30.680 32.017 -1.337 RESID 29 (K): H 7.993 7.993 7.488 0.505 RESID 30 (Q): N 118.870 118.870 118.727 0.143 RESID 30 (Q): HA 3.840 3.840 4.088 -0.248 RESID 30 (Q): C 178.750 178.750 178.704 0.046 RESID 30 (Q): CA 57.160 57.160 58.276 -1.116 RESID 30 (Q): CB 26.860 26.860 28.544 -1.684 RESID 30 (Q): H 7.800 7.800 7.910 -0.110 RESID 31 (L): N 120.220 120.220 121.161 -0.941 RESID 31 (L): HA 3.966 3.966 4.067 -0.101 RESID 31 (L): C 179.300 179.300 178.764 0.536 RESID 31 (L): CA 57.210 57.210 58.025 -0.815 RESID 31 (L): CB 40.660 40.660 41.711 -1.051 RESID 31 (L): H 7.873 7.873 8.204 -0.331 RESID 32 (Q): N 118.830 118.830 119.144 -0.314 RESID 32 (Q): HA 3.943 3.943 3.872 0.071 RESID 32 (Q): C 177.910 177.910 178.304 -0.394 RESID 32 (Q): CA 58.220 58.220 58.979 -0.759 RESID 32 (Q): CB 28.020 28.020 28.488 -0.468 RESID 32 (Q): H 8.216 8.216 7.789 0.427 RESID 33 (A): N 121.340 121.340 119.253 2.087 RESID 33 (A): HA 4.185 4.185 4.116 0.069 RESID 33 (A): C 179.050 179.050 177.927 1.123 RESID 33 (A): CA 53.460 53.460 53.555 -0.095 RESID 33 (A): CB 17.720 17.720 18.366 -0.647 RESID 33 (A): H 7.647 7.647 7.521 0.126 RESID 34 (R): N 117.580 117.580 117.957 -0.377 RESID 34 (R): HA 4.306 4.306 4.174 0.132 RESID 34 (R): C 176.800 176.800 176.640 0.160 RESID 34 (R): CA 56.230 56.230 57.032 -0.802 RESID 34 (R): CB 29.650 29.650 30.791 -1.141 RESID 34 (R): H 7.612 7.612 8.225 -0.613 RESID 35 (S): N 114.960 114.960 114.007 0.953 RESID 35 (S): HA 4.343 4.343 4.506 -0.163 RESID 35 (S): C 175.290 175.290 175.873 -0.583 RESID 35 (S): CA 58.930 58.930 57.988 0.942 RESID 35 (S): CB 63.370 63.370 64.599 -1.229 RESID 35 (S): H 7.827 7.827 7.599 0.228 RESID 36 (G): N 110.340 110.340 110.778 -0.438 RESID 36 (G): C 174.840 174.840 173.992 0.848 RESID 36 (G): CA 45.340 45.340 44.200 1.139 RESID 36 (G): H 8.132 8.132 8.683 -0.551 RESID 37 (G): N 108.880 108.880 106.817 2.063 RESID 37 (G): C 174.400 174.400 174.615 -0.215 RESID 37 (G): CA 44.970 44.970 44.446 0.524 RESID 37 (G): H 8.190 8.190 7.486 0.704 RESID 38 (R): N 120.630 120.630 122.072 -1.442 RESID 38 (R): HA 4.315 4.315 4.530 -0.215 RESID 38 (R): C 176.900 176.900 176.016 0.884 RESID 38 (R): CA 56.050 56.050 55.670 0.380 RESID 38 (R): CB 29.750 29.750 29.771 -0.021 RESID 38 (R): H 8.118 8.118 8.435 -0.317 RESID 39 (G): N 109.360 109.360 108.529 0.831 RESID 39 (G): C 174.690 174.690 174.033 0.657 RESID 39 (G): CA 45.120 45.120 44.460 0.660 RESID 39 (G): H 8.374 8.374 8.059 0.315 RESID 40 (G): N 109.060 109.060 107.542 1.518 RESID 40 (G): C 174.680 174.680 174.057 0.623 RESID 40 (G): CA 45.080 45.080 44.818 0.262 RESID 40 (G): H 7.995 7.995 8.413 -0.418 RESID 41 (W): N 121.260 121.260 126.840 -5.580 RESID 41 (W): HA 4.399 4.399 4.770 -0.371 RESID 41 (W): C 177.300 177.300 175.737 1.563 RESID 41 (W): CA 58.580 58.580 57.370 1.210 RESID 41 (W): CB 28.690 28.690 30.594 -1.904 RESID 41 (W): H 8.176 8.176 9.002 -0.826 RESID 42 (M): N 118.570 118.570 121.044 -2.474 RESID 42 (M): HA 4.185 4.185 4.509 -0.324 RESID 42 (M): C 177.930 177.930 178.249 -0.319 RESID 42 (M): CA 57.460 57.460 58.419 -0.959 RESID 42 (M): CB 30.920 30.920 32.338 -1.418 RESID 42 (M): H 8.120 8.120 8.008 0.112 RESID 43 (E): N 119.600 119.600 119.001 0.599 RESID 43 (E): HA 4.199 4.199 3.956 0.243 RESID 43 (E): C 177.980 177.980 178.963 -0.983 RESID 43 (E): CA 57.520 57.520 60.327 -2.807 RESID 43 (E): CB 27.560 27.560 28.973 -1.413 RESID 43 (E): H 7.834 7.834 8.949 -1.115 RESID 44 (W): N 120.890 120.890 116.706 4.184 RESID 44 (W): HA 4.492 4.492 4.538 -0.046 RESID 44 (W): C 177.480 177.480 177.518 -0.038 RESID 44 (W): CA 58.960 58.960 57.929 1.031 RESID 44 (W): CB 28.420 28.420 28.453 -0.033 RESID 44 (W): H 7.824 7.824 8.322 -0.498 RESID 45 (D): N 118.210 118.210 119.002 -0.792 RESID 45 (D): HA 4.352 4.352 4.663 -0.311 RESID 45 (D): C 177.070 177.070 176.973 0.097 RESID 45 (D): CA 55.950 55.950 56.345 -0.395 RESID 45 (D): CB 38.260 38.260 40.656 -2.396 RESID 45 (D): H 8.325 8.325 8.799 -0.474 RESID 46 (R): N 119.510 119.510 119.657 -0.147 RESID 46 (R): HA 4.101 4.101 4.361 -0.260 RESID 46 (R): C 178.410 178.410 177.951 0.459 RESID 46 (R): CA 58.440 58.440 58.190 0.250 RESID 46 (R): CB 29.190 29.190 31.286 -2.096 RESID 46 (R): H 7.860 7.860 7.648 0.212 RESID 47 (E): N 118.470 118.470 120.834 -2.364 RESID 47 (E): HA 4.287 4.287 4.171 0.116 RESID 47 (E): C 178.170 178.170 178.616 -0.446 RESID 47 (E): CA 57.810 57.810 59.104 -1.294 RESID 47 (E): CB 27.720 27.720 29.485 -1.765 RESID 47 (E): H 7.874 7.874 7.758 0.116 RESID 48 (I): N 118.800 118.800 115.145 3.655 RESID 48 (I): HA 3.929 3.929 3.803 0.126 RESID 48 (I): C 178.060 178.060 177.303 0.757 RESID 48 (I): CA 64.030 64.030 63.980 0.050 RESID 48 (I): CB 36.990 36.990 37.428 -0.438 RESID 48 (I): H 8.199 8.199 7.594 0.605 RESID 49 (N): N 119.580 119.580 118.964 0.616 RESID 49 (N): HA 4.599 4.599 4.676 -0.077 RESID 49 (N): C 177.110 177.110 177.068 0.042 RESID 49 (N): CA 55.700 55.700 55.531 0.169 RESID 49 (N): CB 38.080 38.080 38.180 -0.100 RESID 49 (N): H 8.085 8.085 7.997 0.088 RESID 50 (N): N 118.690 118.690 120.097 -1.407 RESID 50 (N): HA 4.534 4.534 4.425 0.109 RESID 50 (N): C 177.120 177.120 177.337 -0.217 RESID 50 (N): CA 55.060 55.060 56.483 -1.423 RESID 50 (N): CB 37.680 37.680 38.562 -0.882 RESID 50 (N): H 8.020 8.020 8.057 -0.037 RESID 51 (Y): N 118.430 118.430 117.966 0.464 RESID 51 (Y): HA 4.534 4.534 4.460 0.074 RESID 51 (Y): C 177.480 177.480 176.217 1.263 RESID 51 (Y): CA 60.430 60.430 60.075 0.354 RESID 51 (Y): CB 37.710 37.710 38.727 -1.017 RESID 51 (Y): H 8.106 8.106 7.734 0.372 RESID 52 (T): N 114.470 114.470 115.104 -0.634 RESID 52 (T): HA 3.943 3.943 4.280 -0.337 RESID 52 (T): C 176.970 176.970 176.059 0.911 RESID 52 (T): CA 66.220 66.220 65.393 0.827 RESID 52 (T): CB 67.580 67.580 69.105 -1.525 RESID 52 (T): H 8.247 8.247 7.967 0.280 RESID 53 (S): N 118.260 118.260 118.505 -0.245 RESID 53 (S): HA 4.338 4.338 4.470 -0.132 RESID 53 (S): C 176.990 176.990 175.881 1.109 RESID 53 (S): CA 61.300 61.300 61.024 0.276 RESID 53 (S): CB 62.020 62.020 63.062 -1.042 RESID 53 (S): H 8.064 8.064 7.758 0.306 RESID 54 (L): N 123.950 123.950 122.762 1.188 RESID 54 (L): HA 4.250 4.250 4.076 0.174 RESID 54 (L): C 179.060 179.060 177.519 1.541 RESID 54 (L): CA 57.690 57.690 57.828 -0.138 RESID 54 (L): CB 40.990 40.990 42.127 -1.137 RESID 54 (L): H 7.631 7.631 7.396 0.235 RESID 55 (I): N 118.770 118.770 116.170 2.600 RESID 55 (I): HA 3.719 3.719 3.861 -0.142 RESID 55 (I): C 177.570 177.570 176.768 0.802 RESID 55 (I): CA 64.520 64.520 62.085 2.435 RESID 55 (I): CB 36.460 36.460 37.811 -1.351 RESID 55 (I): H 8.051 8.051 7.523 0.528 RESID 56 (H): N 117.770 117.770 120.222 -2.452 RESID 56 (H): HA 4.255 4.255 4.442 -0.187 RESID 56 (H): C 176.790 176.790 177.165 -0.375 RESID 56 (H): CA 59.090 59.090 58.910 0.180 RESID 56 (H): CB 27.600 27.600 29.820 -2.220 RESID 56 (H): H 8.339 8.339 7.739 0.600 RESID 57 (S): N 115.350 115.350 115.228 0.122 RESID 57 (S): HA 4.245 4.245 4.232 0.013 RESID 57 (S): C 175.990 175.990 175.957 0.033 RESID 57 (S): CA 61.580 61.580 62.020 -0.440 RESID 57 (S): CB 62.280 62.280 63.233 -0.953 RESID 57 (S): H 8.137 8.137 7.871 0.266 RESID 58 (L): N 122.540 122.540 122.646 -0.106 RESID 58 (L): HA 4.162 4.162 4.129 0.033 RESID 58 (L): C 178.930 178.930 177.550 1.380 RESID 58 (L): CA 57.290 57.290 57.178 0.112 RESID 58 (L): CB 41.190 41.190 42.027 -0.837 RESID 58 (L): H 7.914 7.914 7.593 0.321 RESID 59 (I): N 118.010 118.010 117.929 0.081 RESID 59 (I): HA 3.789 3.789 3.681 0.108 RESID 59 (I): C 178.120 178.120 177.690 0.430 RESID 59 (I): CA 63.830 63.830 65.184 -1.354 RESID 59 (I): CB 37.150 37.150 38.060 -0.910 RESID 59 (I): H 7.921 7.921 7.279 0.642 RESID 60 (E): N 119.640 119.640 119.679 -0.039 RESID 60 (E): HA 4.134 4.134 3.813 0.321 RESID 60 (E): C 177.950 177.950 178.023 -0.073 RESID 60 (E): CA 57.560 57.560 59.355 -1.796 RESID 60 (E): CB 27.710 27.710 29.497 -1.787 RESID 60 (E): H 7.925 7.925 7.796 0.129 RESID 61 (E): N 118.990 118.990 117.157 1.833 RESID 61 (E): HA 4.245 4.245 4.209 0.036 RESID 61 (E): C 177.450 177.450 178.209 -0.759 RESID 61 (E): CA 57.100 57.100 58.333 -1.233 RESID 61 (E): CB 27.620 27.620 29.821 -2.201 RESID 61 (E): H 8.048 8.048 7.642 0.406 RESID 62 (S): N 115.260 115.260 115.052 0.208 RESID 62 (S): HA 4.324 4.324 4.321 0.003 RESID 62 (S): C 174.940 174.940 174.900 0.040 RESID 62 (S): CA 59.620 59.620 60.779 -1.159 RESID 62 (S): CB 63.130 63.130 63.661 -0.531 RESID 62 (S): H 7.893 7.893 7.683 0.210 RESID 63 (Q): N 120.400 120.400 120.966 -0.566 RESID 63 (Q): C 176.070 176.070 174.908 1.162 RESID 63 (Q): CA 55.790 55.790 55.185 0.605 RESID 63 (Q): CB 28.700 28.700 27.771 0.929 RESID 63 (Q): H 7.824 7.824 7.987 -0.163 RESID 64 (N): N 119.180 119.180 122.943 -3.763 RESID 64 (N): HA 4.695 4.695 4.846 -0.151 RESID 64 (N): C 175.300 175.300 175.044 0.256 RESID 64 (N): CA 53.280 53.280 52.777 0.503 RESID 64 (N): CB 38.340 38.340 40.041 -1.701 RESID 64 (N): H 8.059 8.059 8.130 -0.071 RESID 65 (Q): N 120.740 120.740 121.989 -1.249 RESID 65 (Q): HA 4.320 4.320 4.643 -0.323 RESID 65 (Q): C 175.890 175.890 174.757 1.133 RESID 65 (Q): CA 55.700 55.700 55.360 0.340 RESID 65 (Q): CB 28.530 28.530 30.611 -2.081 RESID 65 (Q): H 8.144 8.144 8.538 -0.394 RESID 66 (Q): N 121.070 121.070 121.325 -0.255 RESID 66 (Q): HA 4.320 4.320 4.368 -0.048 RESID 66 (Q): C 175.840 175.840 175.136 0.704 RESID 66 (Q): CA 55.610 55.610 56.196 -0.586 RESID 66 (Q): CB 28.670 28.670 30.222 -1.552 RESID 66 (Q): H 8.199 8.199 8.705 -0.506 RESID 67 (E): N 122.320 122.320 121.404 0.916 RESID 67 (E): C 175.200 175.200 175.378 -0.178 RESID 67 (E): CA 55.650 55.650 56.472 -0.822 RESID 67 (E): CB 28.410 28.410 30.194 -1.784 RESID 67 (E): H 8.194 8.194 8.499 -0.305 N HA C CA CB H RESID 3 (I): -0.145 0.246 -0.836 -0.977 -0.907 -0.335 RESID 4 (V): 1.501 0.063 -0.679 -2.135 -0.531 0.107 RESID 5 (Q): 1.606 0.334 -1.158 -2.835 0.098 -0.550 RESID 6 (Q): 1.434 0.451 -1.899 -2.893 -0.107 0.224 RESID 7 (Q): 2.097 0.161 -2.552 -1.842 -0.293 0.331 RESID 8 (N): 0.460 -0.143 -1.300 -0.718 -0.057 -0.270 RESID 9 (N): -0.588 ----- -0.397 -0.532 -0.685 -0.412 RESID 10 (L): 1.118 0.106 -0.211 -0.585 -1.250 -0.329 RESID 11 (L): 0.772 -0.045 0.069 0.613 -1.763 0.522 RESID 12 (R): -1.165 -0.026 0.150 -0.468 -1.191 0.247 RESID 13 (A): -0.724 0.102 0.801 -0.481 -0.731 -0.873 RESID 14 (I): -0.607 0.047 -0.640 -0.783 -0.792 0.402 RESID 15 (E): -1.362 -0.488 -0.955 -1.045 -2.075 0.200 RESID 16 (A): 0.051 0.019 1.513 -0.173 0.700 -0.473 RESID 17 (Q): 4.805 -0.044 -0.146 -0.902 -2.992 -0.273 RESID 18 (Q): -0.214 0.065 0.028 -1.098 -0.607 0.382 RESID 19 (H): -1.175 0.289 -1.167 -2.583 -2.078 0.256 RESID 20 (L): -1.664 -0.077 1.303 0.087 -0.351 -0.370 RESID 21 (L): 2.783 0.115 -0.903 -0.425 -0.647 0.812 RESID 22 (Q): 0.595 -0.171 0.825 0.370 -1.109 0.520 RESID 23 (L): -0.454 0.277 -0.315 -0.780 -0.782 -0.585 RESID 24 (T): 1.106 ----- -0.513 ----- ----- -0.532 RESID 25 (V): 0.149 -0.280 -0.521 0.394 -0.694 0.604 RESID 26 (W): -0.016 -0.498 0.019 0.942 -1.280 -0.702 RESID 27 (G): -0.958 ----- -0.959 -0.069 ----- -0.118 RESID 28 (I): 4.293 -0.226 0.712 0.454 -0.962 0.351 RESID 29 (K): -1.007 0.043 1.088 0.138 -1.337 0.505 RESID 30 (Q): 0.143 -0.248 0.046 -1.116 -1.684 -0.110 RESID 31 (L): -0.941 -0.101 0.536 -0.815 -1.051 -0.331 RESID 32 (Q): -0.314 0.071 -0.394 -0.759 -0.468 0.427 RESID 33 (A): 2.087 0.069 1.123 -0.095 -0.647 0.126 RESID 34 (R): -0.377 0.132 0.160 -0.802 -1.141 -0.613 RESID 35 (S): 0.953 -0.163 -0.583 0.942 -1.229 0.228 RESID 36 (G): -0.438 ----- 0.848 1.139 ----- -0.551 RESID 37 (G): 2.063 ----- -0.215 0.524 ----- 0.704 RESID 38 (R): -1.442 -0.215 0.884 0.380 -0.021 -0.317 RESID 39 (G): 0.831 ----- 0.657 0.660 ----- 0.315 RESID 40 (G): 1.518 ----- 0.623 0.262 ----- -0.418 RESID 41 (W): -5.580 -0.371 1.563 1.210 -1.904 -0.826 RESID 42 (M): -2.474 -0.324 -0.319 -0.959 -1.418 0.112 RESID 43 (E): 0.599 0.243 -0.983 -2.807 -1.413 -1.115 RESID 44 (W): 4.184 -0.046 -0.038 1.031 -0.033 -0.498 RESID 45 (D): -0.792 -0.311 0.097 -0.395 -2.396 -0.474 RESID 46 (R): -0.147 -0.260 0.459 0.250 -2.096 0.212 RESID 47 (E): -2.364 0.116 -0.446 -1.294 -1.765 0.116 RESID 48 (I): 3.655 0.126 0.757 0.050 -0.438 0.605 RESID 49 (N): 0.616 -0.077 0.042 0.169 -0.100 0.088 RESID 50 (N): -1.407 0.109 -0.217 -1.423 -0.882 -0.037 RESID 51 (Y): 0.464 0.074 1.263 0.354 -1.017 0.372 RESID 52 (T): -0.634 -0.337 0.911 0.827 -1.525 0.280 RESID 53 (S): -0.245 -0.132 1.109 0.276 -1.042 0.306 RESID 54 (L): 1.188 0.174 1.541 -0.138 -1.137 0.235 RESID 55 (I): 2.600 -0.142 0.802 2.435 -1.351 0.528 RESID 56 (H): -2.452 -0.187 -0.375 0.180 -2.220 0.600 RESID 57 (S): 0.122 0.013 0.033 -0.440 -0.953 0.266 RESID 58 (L): -0.106 0.033 1.380 0.112 -0.837 0.321 RESID 59 (I): 0.081 0.108 0.430 -1.354 -0.910 0.642 RESID 60 (E): -0.039 0.321 -0.073 -1.796 -1.787 0.129 RESID 61 (E): 1.833 0.036 -0.759 -1.233 -2.201 0.406 RESID 62 (S): 0.208 0.003 0.040 -1.159 -0.531 0.210 RESID 63 (Q): -0.566 ----- 1.162 0.605 0.929 -0.163 RESID 64 (N): -3.763 -0.151 0.256 0.503 -1.701 -0.071 RESID 65 (Q): -1.249 -0.323 1.133 0.340 -2.081 -0.394 RESID 66 (Q): -0.255 -0.048 0.704 -0.586 -1.552 -0.506 RESID 67 (E): 0.916 ----- -0.178 -0.822 -1.784 -0.305 DATA CS_STAT_INFO N RMS: 1.758 ppm Count: 66 Average Difference: -0.157 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 56 Average Difference: 0.027 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 66 Average Difference: -0.084 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 65 Average Difference: 0.362 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 59 Average Difference: 1.065 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 66 Average Difference: -0.007 +/- 0.446 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.907 -1.017 RESID 2 (G): C 174.890 174.890 174.359 0.531 RESID 2 (G): CA 45.550 45.550 44.978 0.571 RESID 2 (G): H 8.294 8.294 7.903 0.391 RESID 3 (I): N 120.800 120.800 120.980 -0.180 RESID 3 (I): HA 4.032 4.032 3.856 0.176 RESID 3 (I): C 176.740 176.740 177.473 -0.733 RESID 3 (I): CA 62.240 62.240 62.843 -0.603 RESID 3 (I): CB 37.460 37.460 38.520 -1.060 RESID 3 (I): H 7.861 7.861 8.234 -0.373 RESID 4 (V): N 121.090 121.090 119.712 1.378 RESID 4 (V): HA 3.883 3.883 3.842 0.041 RESID 4 (V): C 176.990 176.990 177.629 -0.639 RESID 4 (V): CA 63.620 63.620 65.413 -1.793 RESID 4 (V): CB 31.170 31.170 31.747 -0.577 RESID 4 (V): H 7.857 7.857 7.775 0.082 RESID 5 (Q): N 121.380 121.380 119.890 1.490 RESID 5 (Q): HA 4.235 4.235 3.909 0.326 RESID 5 (Q): C 176.960 176.960 178.112 -1.152 RESID 5 (Q): CA 56.750 56.750 59.523 -2.773 RESID 5 (Q): CB 28.250 28.250 28.095 0.155 RESID 5 (Q): H 8.051 8.051 8.694 -0.643 RESID 6 (Q): N 119.480 119.480 117.738 1.742 RESID 6 (Q): HA 4.368 4.368 4.003 0.365 RESID 6 (Q): C 176.720 176.720 178.639 -1.919 RESID 6 (Q): CA 56.120 56.120 58.819 -2.699 RESID 6 (Q): CB 28.220 28.220 28.469 -0.249 RESID 6 (Q): H 8.018 8.018 7.687 0.331 RESID 7 (Q): N 120.360 120.360 118.935 1.425 RESID 7 (Q): HA 4.189 4.189 4.029 0.160 RESID 7 (Q): C 176.180 176.180 178.691 -2.511 RESID 7 (Q): CA 56.850 56.850 58.748 -1.898 RESID 7 (Q): CB 28.080 28.080 28.402 -0.322 RESID 7 (Q): H 8.151 8.151 7.794 0.357 RESID 8 (N): N 119.230 119.230 118.714 0.516 RESID 8 (N): HA 4.452 4.452 4.582 -0.130 RESID 8 (N): C 176.300 176.300 177.550 -1.250 RESID 8 (N): CA 54.800 54.800 55.553 -0.753 RESID 8 (N): CB 38.200 38.200 38.184 0.016 RESID 8 (N): H 8.256 8.256 8.641 -0.385 RESID 9 (N): N 119.840 119.840 120.031 -0.191 RESID 9 (N): C 177.150 177.150 177.590 -0.440 RESID 9 (N): CA 54.940 54.940 55.379 -0.439 RESID 9 (N): CB 37.680 37.680 38.361 -0.681 RESID 9 (N): H 8.319 8.319 8.417 -0.098 RESID 10 (L): N 122.900 122.900 121.902 0.998 RESID 10 (L): HA 4.134 4.134 4.028 0.106 RESID 10 (L): C 178.050 178.050 178.180 -0.130 RESID 10 (L): CA 57.690 57.690 58.119 -0.429 RESID 10 (L): CB 40.760 40.760 42.021 -1.261 RESID 10 (L): H 8.194 8.194 8.182 0.012 RESID 11 (L): N 118.800 118.800 118.512 0.288 RESID 11 (L): HA 4.008 4.008 3.963 0.045 RESID 11 (L): C 178.830 178.830 179.462 -0.632 RESID 11 (L): CA 57.670 57.670 57.743 -0.073 RESID 11 (L): CB 40.230 40.230 41.972 -1.742 RESID 11 (L): H 8.030 8.030 7.446 0.584 RESID 12 (R): N 117.710 117.710 118.666 -0.956 RESID 12 (R): HA 4.013 4.013 4.034 -0.021 RESID 12 (R): C 178.840 178.840 178.296 0.544 RESID 12 (R): CA 58.620 58.620 59.158 -0.538 RESID 12 (R): CB 29.050 29.050 30.095 -1.045 RESID 12 (R): H 7.845 7.845 7.666 0.179 RESID 13 (A): N 121.870 121.870 121.214 0.656 RESID 13 (A): HA 4.194 4.194 4.117 0.077 RESID 13 (A): C 180.040 180.040 178.878 1.162 RESID 13 (A): CA 54.480 54.480 54.643 -0.163 RESID 13 (A): CB 17.500 17.500 18.299 -0.799 RESID 13 (A): H 7.681 7.681 8.354 -0.673 RESID 14 (I): N 118.010 118.010 117.866 0.144 RESID 14 (I): HA 3.733 3.733 3.736 -0.003 RESID 14 (I): C 177.760 177.760 178.115 -0.355 RESID 14 (I): CA 64.340 64.340 64.999 -0.659 RESID 14 (I): CB 37.200 37.200 38.478 -1.278 RESID 14 (I): H 7.975 7.975 7.274 0.701 RESID 15 (E): N 117.430 117.430 118.345 -0.915 RESID 15 (E): HA 3.952 3.952 4.458 -0.506 RESID 15 (E): C 177.030 177.030 178.647 -1.617 RESID 15 (E): CA 57.920 57.920 58.784 -0.864 RESID 15 (E): CB 27.420 27.420 29.881 -2.461 RESID 15 (E): H 8.110 8.110 8.114 -0.004 RESID 16 (A): N 119.580 119.580 121.319 -1.739 RESID 16 (A): HA 4.343 4.343 4.266 0.077 RESID 16 (A): C 178.570 178.570 176.872 1.698 RESID 16 (A): CA 52.650 52.650 52.874 -0.224 RESID 16 (A): CB 18.080 18.080 16.953 1.127 RESID 16 (A): H 7.457 7.457 8.146 -0.689 RESID 17 (Q): N 118.840 118.840 113.971 4.869 RESID 17 (Q): HA 4.431 4.431 4.471 -0.040 RESID 17 (Q): C 176.160 176.160 176.334 -0.174 RESID 17 (Q): CA 54.630 54.630 55.545 -0.915 RESID 17 (Q): CB 26.380 26.380 29.301 -2.921 RESID 17 (Q): H 7.642 7.642 8.163 -0.521 RESID 18 (Q): N 120.730 120.730 120.975 -0.245 RESID 18 (Q): HA 4.017 4.017 3.948 0.069 RESID 18 (Q): C 177.480 177.480 177.437 0.043 RESID 18 (Q): CA 58.290 58.290 59.477 -1.187 RESID 18 (Q): CB 28.120 28.120 28.719 -0.599 RESID 18 (Q): H 7.975 7.975 7.625 0.350 RESID 19 (H): N 117.470 117.470 118.726 -1.256 RESID 19 (H): HA 4.674 4.674 4.387 0.287 RESID 19 (H): C 176.330 176.330 177.461 -1.131 RESID 19 (H): CA 56.960 56.960 59.565 -2.605 RESID 19 (H): CB 27.420 27.420 29.483 -2.063 RESID 19 (H): H 8.697 8.697 8.445 0.252 RESID 20 (L): N 120.410 120.410 121.569 -1.159 RESID 20 (L): HA 4.050 4.050 4.118 -0.068 RESID 20 (L): C 179.680 179.680 178.097 1.583 RESID 20 (L): CA 57.740 57.740 57.488 0.252 RESID 20 (L): CB 40.830 40.830 41.148 -0.318 RESID 20 (L): H 8.026 8.026 8.348 -0.322 RESID 21 (L): N 121.930 121.930 118.967 2.963 RESID 21 (L): HA 4.059 4.059 3.949 0.110 RESID 21 (L): C 178.540 178.540 179.417 -0.877 RESID 21 (L): CA 58.130 58.130 58.608 -0.478 RESID 21 (L): CB 40.130 40.130 40.738 -0.608 RESID 21 (L): H 8.433 8.433 7.583 0.850 RESID 22 (Q): N 118.540 118.540 118.034 0.506 RESID 22 (Q): HA 4.013 4.013 4.165 -0.152 RESID 22 (Q): C 179.430 179.430 178.622 0.808 RESID 22 (Q): CA 58.900 58.900 58.749 0.151 RESID 22 (Q): CB 27.470 27.470 28.477 -1.007 RESID 22 (Q): H 8.087 8.087 7.585 0.502 RESID 23 (L): N 120.750 120.750 120.690 0.060 RESID 23 (L): HA 4.231 4.231 3.999 0.232 RESID 23 (L): C 178.420 178.420 178.980 -0.560 RESID 23 (L): CA 57.630 57.630 58.188 -0.558 RESID 23 (L): CB 41.290 41.290 42.084 -0.794 RESID 23 (L): H 8.013 8.013 8.767 -0.754 RESID 24 (T): N 116.790 116.790 115.576 1.214 RESID 24 (T): C 176.180 176.180 176.687 -0.507 RESID 24 (T): H 8.024 8.024 8.207 -0.183 RESID 25 (V): N 121.130 121.130 121.521 -0.391 RESID 25 (V): HA 3.575 3.575 3.899 -0.324 RESID 25 (V): C 177.600 177.600 177.896 -0.296 RESID 25 (V): CA 66.820 66.820 66.255 0.565 RESID 25 (V): CB 30.830 30.830 31.579 -0.750 RESID 25 (V): H 8.068 8.068 7.407 0.661 RESID 26 (W): N 120.520 120.520 120.408 0.112 RESID 26 (W): HA 4.180 4.180 4.711 -0.531 RESID 26 (W): C 178.700 178.700 178.584 0.116 RESID 26 (W): CA 61.430 61.430 60.688 0.742 RESID 26 (W): CB 27.740 27.740 29.024 -1.284 RESID 26 (W): H 7.983 7.983 9.081 -1.098 RESID 27 (G): N 107.880 107.880 108.143 -0.263 RESID 27 (G): C 174.990 174.990 175.942 -0.952 RESID 27 (G): CA 47.240 47.240 47.182 0.058 RESID 27 (G): H 8.846 8.846 8.827 0.019 RESID 28 (I): N 122.330 122.330 117.379 4.951 RESID 28 (I): HA 3.612 3.612 3.953 -0.341 RESID 28 (I): C 178.030 178.030 177.249 0.781 RESID 28 (I): CA 64.860 64.860 63.938 0.922 RESID 28 (I): CB 36.510 36.510 37.541 -1.031 RESID 28 (I): H 8.427 8.427 7.548 0.879 RESID 29 (K): N 119.850 119.850 121.417 -1.567 RESID 29 (K): HA 4.022 4.022 3.958 0.064 RESID 29 (K): C 180.050 180.050 178.753 1.297 RESID 29 (K): CA 59.270 59.270 59.217 0.053 RESID 29 (K): CB 30.680 30.680 32.000 -1.320 RESID 29 (K): H 7.993 7.993 7.454 0.539 RESID 30 (Q): N 118.870 118.870 118.196 0.674 RESID 30 (Q): HA 3.840 3.840 4.068 -0.228 RESID 30 (Q): C 178.750 178.750 178.606 0.144 RESID 30 (Q): CA 57.160 57.160 58.420 -1.260 RESID 30 (Q): CB 26.860 26.860 28.482 -1.622 RESID 30 (Q): H 7.800 7.800 7.878 -0.078 RESID 31 (L): N 120.220 120.220 120.524 -0.304 RESID 31 (L): HA 3.966 3.966 4.190 -0.224 RESID 31 (L): C 179.300 179.300 178.759 0.541 RESID 31 (L): CA 57.210 57.210 57.871 -0.661 RESID 31 (L): CB 40.660 40.660 41.766 -1.106 RESID 31 (L): H 7.873 7.873 7.582 0.291 RESID 32 (Q): N 118.830 118.830 119.721 -0.891 RESID 32 (Q): HA 3.943 3.943 3.900 0.043 RESID 32 (Q): C 177.910 177.910 178.300 -0.390 RESID 32 (Q): CA 58.220 58.220 58.891 -0.671 RESID 32 (Q): CB 28.020 28.020 28.500 -0.480 RESID 32 (Q): H 8.216 8.216 7.949 0.267 RESID 33 (A): N 121.340 121.340 119.343 1.997 RESID 33 (A): HA 4.185 4.185 4.159 0.026 RESID 33 (A): C 179.050 179.050 177.753 1.297 RESID 33 (A): CA 53.460 53.460 53.149 0.311 RESID 33 (A): CB 17.720 17.720 18.404 -0.684 RESID 33 (A): H 7.647 7.647 7.544 0.103 RESID 34 (R): N 117.580 117.580 118.026 -0.446 RESID 34 (R): HA 4.306 4.306 4.127 0.179 RESID 34 (R): C 176.800 176.800 176.608 0.192 RESID 34 (R): CA 56.230 56.230 57.127 -0.897 RESID 34 (R): CB 29.650 29.650 30.450 -0.799 RESID 34 (R): H 7.612 7.612 8.064 -0.452 RESID 35 (S): N 114.960 114.960 113.383 1.577 RESID 35 (S): HA 4.343 4.343 4.530 -0.187 RESID 35 (S): C 175.290 175.290 175.747 -0.457 RESID 35 (S): CA 58.930 58.930 57.705 1.225 RESID 35 (S): CB 63.370 63.370 64.767 -1.397 RESID 35 (S): H 7.827 7.827 7.508 0.319 RESID 36 (G): N 110.340 110.340 110.041 0.299 RESID 36 (G): C 174.840 174.840 174.132 0.708 RESID 36 (G): CA 45.340 45.340 44.165 1.175 RESID 36 (G): H 8.132 8.132 8.656 -0.524 RESID 37 (G): N 108.880 108.880 106.852 2.028 RESID 37 (G): C 174.400 174.400 174.640 -0.240 RESID 37 (G): CA 44.970 44.970 44.510 0.460 RESID 37 (G): H 8.190 8.190 7.386 0.804 RESID 38 (R): N 120.630 120.630 121.647 -1.017 RESID 38 (R): HA 4.315 4.315 4.511 -0.196 RESID 38 (R): C 176.900 176.900 175.980 0.920 RESID 38 (R): CA 56.050 56.050 55.678 0.372 RESID 38 (R): CB 29.750 29.750 29.669 0.081 RESID 38 (R): H 8.118 8.118 8.405 -0.287 RESID 39 (G): N 109.360 109.360 108.618 0.742 RESID 39 (G): C 174.690 174.690 173.974 0.716 RESID 39 (G): CA 45.120 45.120 44.525 0.595 RESID 39 (G): H 8.374 8.374 8.187 0.187 RESID 40 (G): N 109.060 109.060 107.560 1.500 RESID 40 (G): C 174.680 174.680 174.063 0.617 RESID 40 (G): CA 45.080 45.080 44.992 0.088 RESID 40 (G): H 7.995 7.995 8.366 -0.371 RESID 41 (W): N 121.260 121.260 127.056 -5.796 RESID 41 (W): HA 4.399 4.399 4.791 -0.392 RESID 41 (W): C 177.300 177.300 176.266 1.034 RESID 41 (W): CA 58.580 58.580 57.219 1.361 RESID 41 (W): CB 28.690 28.690 30.771 -2.081 RESID 41 (W): H 8.176 8.176 8.927 -0.751 RESID 42 (M): N 118.570 118.570 120.284 -1.714 RESID 42 (M): HA 4.185 4.185 4.104 0.081 RESID 42 (M): C 177.930 177.930 178.231 -0.301 RESID 42 (M): CA 57.460 57.460 58.884 -1.424 RESID 42 (M): CB 30.920 30.920 32.247 -1.327 RESID 42 (M): H 8.120 8.120 8.339 -0.219 RESID 43 (E): N 119.600 119.600 119.010 0.590 RESID 43 (E): HA 4.199 4.199 3.954 0.245 RESID 43 (E): C 177.980 177.980 178.787 -0.807 RESID 43 (E): CA 57.520 57.520 59.974 -2.454 RESID 43 (E): CB 27.560 27.560 28.952 -1.392 RESID 43 (E): H 7.834 7.834 8.766 -0.932 RESID 44 (W): N 120.890 120.890 117.410 3.480 RESID 44 (W): HA 4.492 4.492 4.395 0.097 RESID 44 (W): C 177.480 177.480 177.859 -0.379 RESID 44 (W): CA 58.960 58.960 59.028 -0.068 RESID 44 (W): CB 28.420 28.420 28.599 -0.179 RESID 44 (W): H 7.824 7.824 8.523 -0.699 RESID 45 (D): N 118.210 118.210 117.744 0.466 RESID 45 (D): HA 4.352 4.352 4.629 -0.277 RESID 45 (D): C 177.070 177.070 177.015 0.055 RESID 45 (D): CA 55.950 55.950 56.157 -0.207 RESID 45 (D): CB 38.260 38.260 40.797 -2.537 RESID 45 (D): H 8.325 8.325 7.809 0.516 RESID 46 (R): N 119.510 119.510 119.691 -0.181 RESID 46 (R): HA 4.101 4.101 4.370 -0.269 RESID 46 (R): C 178.410 178.410 178.025 0.385 RESID 46 (R): CA 58.440 58.440 58.304 0.136 RESID 46 (R): CB 29.190 29.190 31.257 -2.067 RESID 46 (R): H 7.860 7.860 8.213 -0.353 RESID 47 (E): N 118.470 118.470 120.911 -2.441 RESID 47 (E): HA 4.287 4.287 4.170 0.117 RESID 47 (E): C 178.170 178.170 178.633 -0.463 RESID 47 (E): CA 57.810 57.810 59.136 -1.326 RESID 47 (E): CB 27.720 27.720 29.494 -1.774 RESID 47 (E): H 7.874 7.874 7.570 0.304 RESID 48 (I): N 118.800 118.800 115.142 3.658 RESID 48 (I): HA 3.929 3.929 3.804 0.125 RESID 48 (I): C 178.060 178.060 177.310 0.750 RESID 48 (I): CA 64.030 64.030 63.998 0.032 RESID 48 (I): CB 36.990 36.990 37.432 -0.442 RESID 48 (I): H 8.199 8.199 7.597 0.602 RESID 49 (N): N 119.580 119.580 118.967 0.613 RESID 49 (N): HA 4.599 4.599 4.680 -0.081 RESID 49 (N): C 177.110 177.110 177.068 0.042 RESID 49 (N): CA 55.700 55.700 55.533 0.167 RESID 49 (N): CB 38.080 38.080 38.184 -0.104 RESID 49 (N): H 8.085 8.085 8.000 0.085 RESID 50 (N): N 118.690 118.690 120.101 -1.411 RESID 50 (N): HA 4.534 4.534 4.426 0.108 RESID 50 (N): C 177.120 177.120 177.340 -0.220 RESID 50 (N): CA 55.060 55.060 56.484 -1.424 RESID 50 (N): CB 37.680 37.680 38.561 -0.881 RESID 50 (N): H 8.020 8.020 8.059 -0.039 RESID 51 (Y): N 118.430 118.430 117.970 0.460 RESID 51 (Y): HA 4.534 4.534 4.460 0.074 RESID 51 (Y): C 177.480 177.480 176.220 1.260 RESID 51 (Y): CA 60.430 60.430 60.079 0.351 RESID 51 (Y): CB 37.710 37.710 38.724 -1.014 RESID 51 (Y): H 8.106 8.106 7.734 0.372 RESID 52 (T): N 114.470 114.470 115.107 -0.637 RESID 52 (T): HA 3.943 3.943 4.285 -0.342 RESID 52 (T): C 176.970 176.970 176.069 0.901 RESID 52 (T): CA 66.220 66.220 65.398 0.822 RESID 52 (T): CB 67.580 67.580 69.107 -1.527 RESID 52 (T): H 8.247 8.247 7.968 0.279 RESID 53 (S): N 118.260 118.260 118.502 -0.242 RESID 53 (S): HA 4.338 4.338 4.469 -0.131 RESID 53 (S): C 176.990 176.990 175.880 1.110 RESID 53 (S): CA 61.300 61.300 61.010 0.290 RESID 53 (S): CB 62.020 62.020 63.069 -1.049 RESID 53 (S): H 8.064 8.064 7.757 0.307 RESID 54 (L): N 123.950 123.950 122.776 1.174 RESID 54 (L): HA 4.250 4.250 4.087 0.163 RESID 54 (L): C 179.060 179.060 177.652 1.408 RESID 54 (L): CA 57.690 57.690 57.614 0.076 RESID 54 (L): CB 40.990 40.990 42.166 -1.176 RESID 54 (L): H 7.631 7.631 7.339 0.292 RESID 55 (I): N 118.770 118.770 116.036 2.734 RESID 55 (I): HA 3.719 3.719 3.901 -0.182 RESID 55 (I): C 177.570 177.570 176.839 0.731 RESID 55 (I): CA 64.520 64.520 62.008 2.511 RESID 55 (I): CB 36.460 36.460 37.965 -1.504 RESID 55 (I): H 8.051 8.051 7.511 0.540 RESID 56 (H): N 117.770 117.770 120.438 -2.668 RESID 56 (H): HA 4.255 4.255 4.425 -0.170 RESID 56 (H): C 176.790 176.790 177.138 -0.348 RESID 56 (H): CA 59.090 59.090 59.071 0.019 RESID 56 (H): CB 27.600 27.600 29.752 -2.151 RESID 56 (H): H 8.339 8.339 7.759 0.580 RESID 57 (S): N 115.350 115.350 115.080 0.270 RESID 57 (S): HA 4.245 4.245 4.256 -0.011 RESID 57 (S): C 175.990 175.990 175.972 0.018 RESID 57 (S): CA 61.580 61.580 61.356 0.224 RESID 57 (S): CB 62.280 62.280 62.992 -0.712 RESID 57 (S): H 8.137 8.137 7.812 0.325 RESID 58 (L): N 122.540 122.540 123.280 -0.740 RESID 58 (L): HA 4.162 4.162 4.168 -0.006 RESID 58 (L): C 178.930 178.930 178.423 0.507 RESID 58 (L): CA 57.290 57.290 57.322 -0.032 RESID 58 (L): CB 41.190 41.190 42.202 -1.012 RESID 58 (L): H 7.914 7.914 7.584 0.330 RESID 59 (I): N 118.010 118.010 119.280 -1.270 RESID 59 (I): HA 3.789 3.789 3.706 0.083 RESID 59 (I): C 178.120 178.120 177.363 0.757 RESID 59 (I): CA 63.830 63.830 65.373 -1.543 RESID 59 (I): CB 37.150 37.150 38.086 -0.936 RESID 59 (I): H 7.921 7.921 7.405 0.516 RESID 60 (E): N 119.640 119.640 118.972 0.668 RESID 60 (E): HA 4.134 4.134 3.833 0.301 RESID 60 (E): C 177.950 177.950 177.702 0.248 RESID 60 (E): CA 57.560 57.560 59.218 -1.658 RESID 60 (E): CB 27.710 27.710 29.457 -1.747 RESID 60 (E): H 7.925 7.925 7.728 0.197 RESID 61 (E): N 118.990 118.990 116.857 2.133 RESID 61 (E): HA 4.245 4.245 4.244 0.001 RESID 61 (E): C 177.450 177.450 178.107 -0.657 RESID 61 (E): CA 57.100 57.100 58.105 -1.005 RESID 61 (E): CB 27.620 27.620 29.879 -2.259 RESID 61 (E): H 8.048 8.048 7.516 0.532 RESID 62 (S): N 115.260 115.260 114.976 0.284 RESID 62 (S): HA 4.324 4.324 4.318 0.006 RESID 62 (S): C 174.940 174.940 174.874 0.066 RESID 62 (S): CA 59.620 59.620 60.491 -0.871 RESID 62 (S): CB 63.130 63.130 63.611 -0.481 RESID 62 (S): H 7.893 7.893 7.689 0.204 RESID 63 (Q): N 120.400 120.400 120.454 -0.054 RESID 63 (Q): C 176.070 176.070 174.930 1.140 RESID 63 (Q): CA 55.790 55.790 55.372 0.418 RESID 63 (Q): CB 28.700 28.700 28.374 0.326 RESID 63 (Q): H 7.824 7.824 7.818 0.006 RESID 64 (N): N 119.180 119.180 123.390 -4.210 RESID 64 (N): HA 4.695 4.695 4.791 -0.096 RESID 64 (N): C 175.300 175.300 174.968 0.332 RESID 64 (N): CA 53.280 53.280 52.868 0.411 RESID 64 (N): CB 38.340 38.340 39.838 -1.498 RESID 64 (N): H 8.059 8.059 8.321 -0.262 RESID 65 (Q): N 120.740 120.740 122.166 -1.426 RESID 65 (Q): HA 4.320 4.320 4.627 -0.307 RESID 65 (Q): C 175.890 175.890 174.773 1.117 RESID 65 (Q): CA 55.700 55.700 55.392 0.308 RESID 65 (Q): CB 28.530 28.530 30.436 -1.906 RESID 65 (Q): H 8.144 8.144 8.531 -0.387 RESID 66 (Q): N 121.070 121.070 122.671 -1.601 RESID 66 (Q): HA 4.320 4.320 4.354 -0.034 RESID 66 (Q): C 175.840 175.840 174.844 0.996 RESID 66 (Q): CA 55.610 55.610 56.246 -0.636 RESID 66 (Q): CB 28.670 28.670 29.933 -1.263 RESID 66 (Q): H 8.199 8.199 8.672 -0.473 RESID 67 (E): N 122.320 122.320 120.979 1.341 RESID 67 (E): C 175.200 175.200 175.527 -0.327 RESID 67 (E): CA 55.650 55.650 56.584 -0.934 RESID 67 (E): CB 28.410 28.410 29.854 -1.444 RESID 67 (E): H 8.194 8.194 8.516 -0.322 N HA C CA CB H RESID 3 (I): -0.180 0.176 -0.733 -0.603 -1.060 -0.373 RESID 4 (V): 1.378 0.041 -0.639 -1.793 -0.577 0.082 RESID 5 (Q): 1.490 0.326 -1.152 -2.773 0.155 -0.643 RESID 6 (Q): 1.742 0.365 -1.919 -2.699 -0.249 0.331 RESID 7 (Q): 1.425 0.160 -2.511 -1.898 -0.322 0.357 RESID 8 (N): 0.516 -0.130 -1.250 -0.753 0.016 -0.385 RESID 9 (N): -0.191 ----- -0.440 -0.439 -0.681 -0.098 RESID 10 (L): 0.998 0.106 -0.130 -0.429 -1.261 0.012 RESID 11 (L): 0.288 0.045 -0.632 -0.073 -1.742 0.584 RESID 12 (R): -0.956 -0.021 0.544 -0.538 -1.045 0.179 RESID 13 (A): 0.656 0.077 1.162 -0.163 -0.799 -0.673 RESID 14 (I): 0.144 -0.003 -0.355 -0.659 -1.278 0.701 RESID 15 (E): -0.915 -0.506 -1.617 -0.864 -2.461 -0.004 RESID 16 (A): -1.739 0.077 1.698 -0.224 1.127 -0.689 RESID 17 (Q): 4.869 -0.040 -0.174 -0.915 -2.921 -0.521 RESID 18 (Q): -0.245 0.069 0.043 -1.187 -0.599 0.350 RESID 19 (H): -1.256 0.287 -1.131 -2.605 -2.063 0.252 RESID 20 (L): -1.159 -0.068 1.583 0.252 -0.318 -0.322 RESID 21 (L): 2.963 0.110 -0.877 -0.478 -0.608 0.850 RESID 22 (Q): 0.506 -0.152 0.808 0.151 -1.007 0.502 RESID 23 (L): 0.060 0.232 -0.560 -0.558 -0.794 -0.754 RESID 24 (T): 1.214 ----- -0.507 ----- ----- -0.183 RESID 25 (V): -0.391 -0.324 -0.296 0.565 -0.750 0.661 RESID 26 (W): 0.112 -0.531 0.116 0.742 -1.284 -1.098 RESID 27 (G): -0.263 ----- -0.952 0.058 ----- 0.019 RESID 28 (I): 4.951 -0.341 0.781 0.922 -1.031 0.879 RESID 29 (K): -1.567 0.064 1.297 0.053 -1.320 0.539 RESID 30 (Q): 0.674 -0.228 0.144 -1.260 -1.622 -0.078 RESID 31 (L): -0.304 -0.224 0.541 -0.661 -1.106 0.291 RESID 32 (Q): -0.891 0.043 -0.390 -0.671 -0.480 0.267 RESID 33 (A): 1.997 0.026 1.297 0.311 -0.684 0.103 RESID 34 (R): -0.446 0.179 0.192 -0.897 -0.799 -0.452 RESID 35 (S): 1.577 -0.187 -0.457 1.225 -1.397 0.319 RESID 36 (G): 0.299 ----- 0.708 1.175 ----- -0.524 RESID 37 (G): 2.028 ----- -0.240 0.460 ----- 0.804 RESID 38 (R): -1.017 -0.196 0.920 0.372 0.081 -0.287 RESID 39 (G): 0.742 ----- 0.716 0.595 ----- 0.187 RESID 40 (G): 1.500 ----- 0.617 0.088 ----- -0.371 RESID 41 (W): -5.796 -0.392 1.034 1.361 -2.081 -0.751 RESID 42 (M): -1.714 0.081 -0.301 -1.424 -1.327 -0.219 RESID 43 (E): 0.590 0.245 -0.807 -2.454 -1.392 -0.932 RESID 44 (W): 3.480 0.097 -0.379 -0.068 -0.179 -0.699 RESID 45 (D): 0.466 -0.277 0.055 -0.207 -2.537 0.516 RESID 46 (R): -0.181 -0.269 0.385 0.136 -2.067 -0.353 RESID 47 (E): -2.441 0.117 -0.463 -1.326 -1.774 0.304 RESID 48 (I): 3.658 0.125 0.750 0.032 -0.442 0.602 RESID 49 (N): 0.613 -0.081 0.042 0.167 -0.104 0.085 RESID 50 (N): -1.411 0.108 -0.220 -1.424 -0.881 -0.039 RESID 51 (Y): 0.460 0.074 1.260 0.351 -1.014 0.372 RESID 52 (T): -0.637 -0.342 0.901 0.822 -1.527 0.279 RESID 53 (S): -0.242 -0.131 1.110 0.290 -1.049 0.307 RESID 54 (L): 1.174 0.163 1.408 0.076 -1.176 0.292 RESID 55 (I): 2.734 -0.182 0.731 2.511 -1.504 0.540 RESID 56 (H): -2.668 -0.170 -0.348 0.019 -2.151 0.580 RESID 57 (S): 0.270 -0.011 0.018 0.224 -0.712 0.325 RESID 58 (L): -0.740 -0.006 0.507 -0.032 -1.012 0.330 RESID 59 (I): -1.270 0.083 0.757 -1.543 -0.936 0.516 RESID 60 (E): 0.668 0.301 0.248 -1.658 -1.747 0.197 RESID 61 (E): 2.133 0.001 -0.657 -1.005 -2.259 0.532 RESID 62 (S): 0.284 0.006 0.066 -0.871 -0.481 0.204 RESID 63 (Q): -0.054 ----- 1.140 0.418 0.326 0.006 RESID 64 (N): -4.210 -0.096 0.332 0.411 -1.498 -0.262 RESID 65 (Q): -1.426 -0.307 1.117 0.308 -1.906 -0.387 RESID 66 (Q): -1.601 -0.034 0.996 -0.636 -1.263 -0.473 RESID 67 (E): 1.341 ----- -0.327 -0.934 -1.444 -0.322 DATA CS_STAT_INFO N RMS: 1.810 ppm Count: 66 Average Difference: -0.198 +/- 1.813 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 56 Average Difference: 0.026 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 66 Average Difference: -0.092 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 65 Average Difference: 0.339 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 59 Average Difference: 1.068 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 66 Average Difference: -0.042 +/- 0.473 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 110.890 110.890 111.698 -0.808 RESID 2 (G): C 174.890 174.890 174.265 0.625 RESID 2 (G): CA 45.550 45.550 45.020 0.530 RESID 2 (G): H 8.294 8.294 7.893 0.401 RESID 3 (I): N 120.800 120.800 120.687 0.113 RESID 3 (I): HA 4.032 4.032 3.892 0.140 RESID 3 (I): C 176.740 176.740 177.321 -0.581 RESID 3 (I): CA 62.240 62.240 62.713 -0.473 RESID 3 (I): CB 37.460 37.460 38.518 -1.058 RESID 3 (I): H 7.861 7.861 8.228 -0.367 RESID 4 (V): N 121.090 121.090 119.702 1.388 RESID 4 (V): HA 3.883 3.883 3.883 -0.000 RESID 4 (V): C 176.990 176.990 177.586 -0.596 RESID 4 (V): CA 63.620 63.620 65.235 -1.615 RESID 4 (V): CB 31.170 31.170 31.816 -0.646 RESID 4 (V): H 7.857 7.857 7.725 0.132 RESID 5 (Q): N 121.380 121.380 120.037 1.343 RESID 5 (Q): HA 4.235 4.235 3.899 0.336 RESID 5 (Q): C 176.960 176.960 177.967 -1.007 RESID 5 (Q): CA 56.750 56.750 59.645 -2.896 RESID 5 (Q): CB 28.250 28.250 28.135 0.115 RESID 5 (Q): H 8.051 8.051 8.663 -0.612 RESID 6 (Q): N 119.480 119.480 118.010 1.470 RESID 6 (Q): HA 4.368 4.368 3.922 0.446 RESID 6 (Q): C 176.720 176.720 178.637 -1.917 RESID 6 (Q): CA 56.120 56.120 59.043 -2.923 RESID 6 (Q): CB 28.220 28.220 28.287 -0.067 RESID 6 (Q): H 8.018 8.018 7.732 0.286 RESID 7 (Q): N 120.360 120.360 118.598 1.762 RESID 7 (Q): HA 4.189 4.189 3.997 0.192 RESID 7 (Q): C 176.180 176.180 178.747 -2.567 RESID 7 (Q): CA 56.850 56.850 58.803 -1.953 RESID 7 (Q): CB 28.080 28.080 28.311 -0.231 RESID 7 (Q): H 8.151 8.151 7.960 0.191 RESID 8 (N): N 119.230 119.230 119.014 0.216 RESID 8 (N): HA 4.452 4.452 4.494 -0.042 RESID 8 (N): C 176.300 176.300 177.819 -1.519 RESID 8 (N): CA 54.800 54.800 55.667 -0.867 RESID 8 (N): CB 38.200 38.200 38.077 0.123 RESID 8 (N): H 8.256 8.256 8.557 -0.301 RESID 9 (N): N 119.840 119.840 120.063 -0.223 RESID 9 (N): C 177.150 177.150 177.651 -0.501 RESID 9 (N): CA 54.940 54.940 55.714 -0.774 RESID 9 (N): CB 37.680 37.680 38.157 -0.477 RESID 9 (N): H 8.319 8.319 8.782 -0.463 RESID 10 (L): N 122.900 122.900 121.027 1.873 RESID 10 (L): HA 4.134 4.134 4.047 0.087 RESID 10 (L): C 178.050 178.050 178.273 -0.223 RESID 10 (L): CA 57.690 57.690 58.286 -0.596 RESID 10 (L): CB 40.760 40.760 42.071 -1.311 RESID 10 (L): H 8.194 8.194 8.405 -0.211 RESID 11 (L): N 118.800 118.800 117.242 1.558 RESID 11 (L): HA 4.008 4.008 4.101 -0.093 RESID 11 (L): C 178.830 178.830 178.676 0.154 RESID 11 (L): CA 57.670 57.670 56.548 1.122 RESID 11 (L): CB 40.230 40.230 41.854 -1.624 RESID 11 (L): H 8.030 8.030 7.424 0.606 RESID 12 (R): N 117.710 117.710 118.817 -1.107 RESID 12 (R): HA 4.013 4.013 4.153 -0.140 RESID 12 (R): C 178.840 178.840 178.450 0.390 RESID 12 (R): CA 58.620 58.620 58.675 -0.055 RESID 12 (R): CB 29.050 29.050 30.428 -1.378 RESID 12 (R): H 7.845 7.845 7.574 0.272 RESID 13 (A): N 121.870 121.870 122.903 -1.033 RESID 13 (A): HA 4.194 4.194 4.100 0.094 RESID 13 (A): C 180.040 180.040 179.117 0.923 RESID 13 (A): CA 54.480 54.480 54.882 -0.402 RESID 13 (A): CB 17.500 17.500 18.372 -0.872 RESID 13 (A): H 7.681 7.681 8.544 -0.863 RESID 14 (I): N 118.010 118.010 118.312 -0.302 RESID 14 (I): HA 3.733 3.733 3.652 0.081 RESID 14 (I): C 177.760 177.760 178.554 -0.794 RESID 14 (I): CA 64.340 64.340 65.381 -1.041 RESID 14 (I): CB 37.200 37.200 38.214 -1.014 RESID 14 (I): H 7.975 7.975 7.635 0.340 RESID 15 (E): N 117.430 117.430 118.286 -0.856 RESID 15 (E): HA 3.952 3.952 4.366 -0.414 RESID 15 (E): C 177.030 177.030 178.020 -0.990 RESID 15 (E): CA 57.920 57.920 58.973 -1.053 RESID 15 (E): CB 27.420 27.420 29.640 -2.220 RESID 15 (E): H 8.110 8.110 8.341 -0.231 RESID 16 (A): N 119.580 119.580 119.383 0.197 RESID 16 (A): HA 4.343 4.343 4.349 -0.006 RESID 16 (A): C 178.570 178.570 177.050 1.520 RESID 16 (A): CA 52.650 52.650 52.685 -0.035 RESID 16 (A): CB 18.080 18.080 17.358 0.722 RESID 16 (A): H 7.457 7.457 7.676 -0.219 RESID 17 (Q): N 118.840 118.840 114.300 4.540 RESID 17 (Q): HA 4.431 4.431 4.483 -0.052 RESID 17 (Q): C 176.160 176.160 176.404 -0.244 RESID 17 (Q): CA 54.630 54.630 55.513 -0.883 RESID 17 (Q): CB 26.380 26.380 29.393 -3.013 RESID 17 (Q): H 7.642 7.642 7.859 -0.217 RESID 18 (Q): N 120.730 120.730 120.849 -0.119 RESID 18 (Q): HA 4.017 4.017 3.974 0.044 RESID 18 (Q): C 177.480 177.480 177.367 0.113 RESID 18 (Q): CA 58.290 58.290 59.353 -1.063 RESID 18 (Q): CB 28.120 28.120 28.710 -0.590 RESID 18 (Q): H 7.975 7.975 7.549 0.426 RESID 19 (H): N 117.470 117.470 118.462 -0.992 RESID 19 (H): HA 4.674 4.674 4.397 0.277 RESID 19 (H): C 176.330 176.330 177.457 -1.127 RESID 19 (H): CA 56.960 56.960 59.510 -2.550 RESID 19 (H): CB 27.420 27.420 29.538 -2.118 RESID 19 (H): H 8.697 8.697 8.431 0.266 RESID 20 (L): N 120.410 120.410 122.047 -1.637 RESID 20 (L): HA 4.050 4.050 4.153 -0.103 RESID 20 (L): C 179.680 179.680 178.303 1.377 RESID 20 (L): CA 57.740 57.740 57.555 0.185 RESID 20 (L): CB 40.830 40.830 41.268 -0.438 RESID 20 (L): H 8.026 8.026 8.345 -0.319 RESID 21 (L): N 121.930 121.930 118.792 3.138 RESID 21 (L): HA 4.059 4.059 3.946 0.113 RESID 21 (L): C 178.540 178.540 179.423 -0.883 RESID 21 (L): CA 58.130 58.130 58.389 -0.259 RESID 21 (L): CB 40.130 40.130 40.836 -0.706 RESID 21 (L): H 8.433 8.433 7.638 0.795 RESID 22 (Q): N 118.540 118.540 118.218 0.322 RESID 22 (Q): HA 4.013 4.013 4.196 -0.183 RESID 22 (Q): C 179.430 179.430 178.385 1.045 RESID 22 (Q): CA 58.900 58.900 58.585 0.315 RESID 22 (Q): CB 27.470 27.470 28.642 -1.172 RESID 22 (Q): H 8.087 8.087 7.512 0.575 RESID 23 (L): N 120.750 120.750 121.177 -0.427 RESID 23 (L): HA 4.231 4.231 3.886 0.345 RESID 23 (L): C 178.420 178.420 178.837 -0.417 RESID 23 (L): CA 57.630 57.630 58.441 -0.811 RESID 23 (L): CB 41.290 41.290 42.029 -0.739 RESID 23 (L): H 8.013 8.013 8.156 -0.143 RESID 24 (T): N 116.790 116.790 114.897 1.893 RESID 24 (T): C 176.180 176.180 176.715 -0.535 RESID 24 (T): H 8.024 8.024 8.436 -0.412 RESID 25 (V): N 121.130 121.130 121.011 0.119 RESID 25 (V): HA 3.575 3.575 3.830 -0.255 RESID 25 (V): C 177.600 177.600 178.164 -0.564 RESID 25 (V): CA 66.820 66.820 66.309 0.511 RESID 25 (V): CB 30.830 30.830 31.513 -0.683 RESID 25 (V): H 8.068 8.068 7.446 0.622 RESID 26 (W): N 120.520 120.520 120.363 0.157 RESID 26 (W): HA 4.180 4.180 4.657 -0.477 RESID 26 (W): C 178.700 178.700 178.763 -0.063 RESID 26 (W): CA 61.430 61.430 60.700 0.730 RESID 26 (W): CB 27.740 27.740 28.962 -1.222 RESID 26 (W): H 7.983 7.983 9.003 -1.020 RESID 27 (G): N 107.880 107.880 108.938 -1.058 RESID 27 (G): C 174.990 174.990 175.796 -0.806 RESID 27 (G): CA 47.240 47.240 47.246 -0.006 RESID 27 (G): H 8.846 8.846 8.911 -0.065 RESID 28 (I): N 122.330 122.330 118.318 4.012 RESID 28 (I): HA 3.612 3.612 3.830 -0.218 RESID 28 (I): C 178.030 178.030 177.337 0.693 RESID 28 (I): CA 64.860 64.860 64.404 0.456 RESID 28 (I): CB 36.510 36.510 37.440 -0.930 RESID 28 (I): H 8.427 8.427 7.936 0.491 RESID 29 (K): N 119.850 119.850 120.702 -0.852 RESID 29 (K): HA 4.022 4.022 3.930 0.092 RESID 29 (K): C 180.050 180.050 178.968 1.082 RESID 29 (K): CA 59.270 59.270 59.233 0.037 RESID 29 (K): CB 30.680 30.680 31.980 -1.300 RESID 29 (K): H 7.993 7.993 7.455 0.538 RESID 30 (Q): N 118.870 118.870 118.621 0.249 RESID 30 (Q): HA 3.840 3.840 4.092 -0.252 RESID 30 (Q): C 178.750 178.750 178.695 0.055 RESID 30 (Q): CA 57.160 57.160 58.271 -1.111 RESID 30 (Q): CB 26.860 26.860 28.594 -1.734 RESID 30 (Q): H 7.800 7.800 7.686 0.114 RESID 31 (L): N 120.220 120.220 121.259 -1.039 RESID 31 (L): HA 3.966 3.966 4.011 -0.045 RESID 31 (L): C 179.300 179.300 178.718 0.582 RESID 31 (L): CA 57.210 57.210 58.037 -0.827 RESID 31 (L): CB 40.660 40.660 41.636 -0.976 RESID 31 (L): H 7.873 7.873 8.292 -0.419 RESID 32 (Q): N 118.830 118.830 119.109 -0.279 RESID 32 (Q): HA 3.943 3.943 3.855 0.088 RESID 32 (Q): C 177.910 177.910 178.192 -0.282 RESID 32 (Q): CA 58.220 58.220 59.030 -0.810 RESID 32 (Q): CB 28.020 28.020 28.490 -0.470 RESID 32 (Q): H 8.216 8.216 7.764 0.452 RESID 33 (A): N 121.340 121.340 119.280 2.060 RESID 33 (A): HA 4.185 4.185 4.080 0.105 RESID 33 (A): C 179.050 179.050 178.017 1.033 RESID 33 (A): CA 53.460 53.460 53.770 -0.310 RESID 33 (A): CB 17.720 17.720 18.296 -0.576 RESID 33 (A): H 7.647 7.647 7.525 0.122 RESID 34 (R): N 117.580 117.580 117.705 -0.125 RESID 34 (R): HA 4.306 4.306 4.210 0.096 RESID 34 (R): C 176.800 176.800 176.555 0.245 RESID 34 (R): CA 56.230 56.230 56.808 -0.578 RESID 34 (R): CB 29.650 29.650 30.872 -1.222 RESID 34 (R): H 7.612 7.612 8.123 -0.511 RESID 35 (S): N 114.960 114.960 114.165 0.795 RESID 35 (S): HA 4.343 4.343 4.558 -0.215 RESID 35 (S): C 175.290 175.290 175.933 -0.643 RESID 35 (S): CA 58.930 58.930 57.802 1.128 RESID 35 (S): CB 63.370 63.370 64.620 -1.250 RESID 35 (S): H 7.827 7.827 7.842 -0.015 RESID 36 (G): N 110.340 110.340 110.982 -0.642 RESID 36 (G): C 174.840 174.840 174.104 0.736 RESID 36 (G): CA 45.340 45.340 44.191 1.149 RESID 36 (G): H 8.132 8.132 8.725 -0.593 RESID 37 (G): N 108.880 108.880 107.134 1.746 RESID 37 (G): C 174.400 174.400 174.707 -0.307 RESID 37 (G): CA 44.970 44.970 44.541 0.429 RESID 37 (G): H 8.190 8.190 7.328 0.862 RESID 38 (R): N 120.630 120.630 122.180 -1.550 RESID 38 (R): HA 4.315 4.315 4.513 -0.198 RESID 38 (R): C 176.900 176.900 175.708 1.192 RESID 38 (R): CA 56.050 56.050 55.571 0.479 RESID 38 (R): CB 29.750 29.750 29.790 -0.040 RESID 38 (R): H 8.118 8.118 8.388 -0.270 RESID 39 (G): N 109.360 109.360 108.655 0.705 RESID 39 (G): C 174.690 174.690 174.087 0.603 RESID 39 (G): CA 45.120 45.120 44.853 0.267 RESID 39 (G): H 8.374 8.374 8.085 0.289 RESID 40 (G): N 109.060 109.060 107.877 1.183 RESID 40 (G): C 174.680 174.680 174.381 0.299 RESID 40 (G): CA 45.080 45.080 44.646 0.434 RESID 40 (G): H 7.995 7.995 8.513 -0.518 RESID 41 (W): N 121.260 121.260 127.440 -6.180 RESID 41 (W): HA 4.399 4.399 4.738 -0.339 RESID 41 (W): C 177.300 177.300 176.349 0.951 RESID 41 (W): CA 58.580 58.580 57.308 1.272 RESID 41 (W): CB 28.690 28.690 30.769 -2.079 RESID 41 (W): H 8.176 8.176 8.981 -0.805 RESID 42 (M): N 118.570 118.570 120.333 -1.763 RESID 42 (M): HA 4.185 4.185 4.108 0.077 RESID 42 (M): C 177.930 177.930 178.240 -0.310 RESID 42 (M): CA 57.460 57.460 58.723 -1.263 RESID 42 (M): CB 30.920 30.920 32.246 -1.327 RESID 42 (M): H 8.120 8.120 8.364 -0.244 RESID 43 (E): N 119.600 119.600 118.941 0.659 RESID 43 (E): HA 4.199 4.199 3.948 0.251 RESID 43 (E): C 177.980 177.980 178.783 -0.803 RESID 43 (E): CA 57.520 57.520 60.002 -2.482 RESID 43 (E): CB 27.560 27.560 28.948 -1.387 RESID 43 (E): H 7.834 7.834 8.767 -0.933 RESID 44 (W): N 120.890 120.890 117.136 3.754 RESID 44 (W): HA 4.492 4.492 4.421 0.071 RESID 44 (W): C 177.480 177.480 177.791 -0.311 RESID 44 (W): CA 58.960 58.960 58.862 0.098 RESID 44 (W): CB 28.420 28.420 28.575 -0.155 RESID 44 (W): H 7.824 7.824 8.501 -0.677 RESID 45 (D): N 118.210 118.210 117.978 0.232 RESID 45 (D): HA 4.352 4.352 4.644 -0.292 RESID 45 (D): C 177.070 177.070 176.995 0.075 RESID 45 (D): CA 55.950 55.950 56.140 -0.190 RESID 45 (D): CB 38.260 38.260 40.805 -2.545 RESID 45 (D): H 8.325 8.325 7.899 0.426 RESID 46 (R): N 119.510 119.510 119.687 -0.177 RESID 46 (R): HA 4.101 4.101 4.369 -0.268 RESID 46 (R): C 178.410 178.410 178.011 0.399 RESID 46 (R): CA 58.440 58.440 58.279 0.161 RESID 46 (R): CB 29.190 29.190 31.263 -2.073 RESID 46 (R): H 7.860 7.860 8.061 -0.201 RESID 47 (E): N 118.470 118.470 120.887 -2.417 RESID 47 (E): HA 4.287 4.287 4.170 0.117 RESID 47 (E): C 178.170 178.170 178.629 -0.459 RESID 47 (E): CA 57.810 57.810 59.128 -1.318 RESID 47 (E): CB 27.720 27.720 29.489 -1.770 RESID 47 (E): H 7.874 7.874 7.603 0.271 RESID 48 (I): N 118.800 118.800 115.145 3.655 RESID 48 (I): HA 3.929 3.929 3.804 0.125 RESID 48 (I): C 178.060 178.060 177.310 0.750 RESID 48 (I): CA 64.030 64.030 63.998 0.032 RESID 48 (I): CB 36.990 36.990 37.435 -0.445 RESID 48 (I): H 8.199 8.199 7.594 0.605 RESID 49 (N): N 119.580 119.580 118.958 0.622 RESID 49 (N): HA 4.599 4.599 4.678 -0.079 RESID 49 (N): C 177.110 177.110 177.067 0.043 RESID 49 (N): CA 55.700 55.700 55.531 0.169 RESID 49 (N): CB 38.080 38.080 38.182 -0.102 RESID 49 (N): H 8.085 8.085 8.000 0.085 RESID 50 (N): N 118.690 118.690 120.099 -1.409 RESID 50 (N): HA 4.534 4.534 4.425 0.109 RESID 50 (N): C 177.120 177.120 177.339 -0.219 RESID 50 (N): CA 55.060 55.060 56.484 -1.424 RESID 50 (N): CB 37.680 37.680 38.560 -0.880 RESID 50 (N): H 8.020 8.020 8.058 -0.038 RESID 51 (Y): N 118.430 118.430 117.969 0.461 RESID 51 (Y): HA 4.534 4.534 4.459 0.075 RESID 51 (Y): C 177.480 177.480 176.223 1.257 RESID 51 (Y): CA 60.430 60.430 60.085 0.345 RESID 51 (Y): CB 37.710 37.710 38.727 -1.018 RESID 51 (Y): H 8.106 8.106 7.734 0.372 RESID 52 (T): N 114.470 114.470 115.102 -0.632 RESID 52 (T): HA 3.943 3.943 4.284 -0.341 RESID 52 (T): C 176.970 176.970 176.064 0.906 RESID 52 (T): CA 66.220 66.220 65.396 0.824 RESID 52 (T): CB 67.580 67.580 69.107 -1.527 RESID 52 (T): H 8.247 8.247 7.967 0.280 RESID 53 (S): N 118.260 118.260 118.496 -0.236 RESID 53 (S): HA 4.338 4.338 4.463 -0.125 RESID 53 (S): C 176.990 176.990 175.875 1.115 RESID 53 (S): CA 61.300 61.300 60.999 0.301 RESID 53 (S): CB 62.020 62.020 63.074 -1.054 RESID 53 (S): H 8.064 8.064 7.756 0.308 RESID 54 (L): N 123.950 123.950 122.697 1.253 RESID 54 (L): HA 4.250 4.250 4.088 0.162 RESID 54 (L): C 179.060 179.060 177.629 1.431 RESID 54 (L): CA 57.690 57.690 57.582 0.108 RESID 54 (L): CB 40.990 40.990 42.163 -1.173 RESID 54 (L): H 7.631 7.631 7.336 0.295 RESID 55 (I): N 118.770 118.770 116.046 2.724 RESID 55 (I): HA 3.719 3.719 3.910 -0.191 RESID 55 (I): C 177.570 177.570 176.864 0.706 RESID 55 (I): CA 64.520 64.520 62.008 2.512 RESID 55 (I): CB 36.460 36.460 37.993 -1.533 RESID 55 (I): H 8.051 8.051 7.511 0.540 RESID 56 (H): N 117.770 117.770 120.487 -2.717 RESID 56 (H): HA 4.255 4.255 4.427 -0.172 RESID 56 (H): C 176.790 176.790 177.128 -0.338 RESID 56 (H): CA 59.090 59.090 59.180 -0.090 RESID 56 (H): CB 27.600 27.600 29.741 -2.141 RESID 56 (H): H 8.339 8.339 7.766 0.573 RESID 57 (S): N 115.350 115.350 114.999 0.351 RESID 57 (S): HA 4.245 4.245 4.279 -0.034 RESID 57 (S): C 175.990 175.990 175.968 0.022 RESID 57 (S): CA 61.580 61.580 61.011 0.569 RESID 57 (S): CB 62.280 62.280 62.889 -0.609 RESID 57 (S): H 8.137 8.137 7.803 0.334 RESID 58 (L): N 122.540 122.540 122.684 -0.144 RESID 58 (L): HA 4.162 4.162 4.146 0.016 RESID 58 (L): C 178.930 178.930 177.548 1.382 RESID 58 (L): CA 57.290 57.290 57.120 0.170 RESID 58 (L): CB 41.190 41.190 42.197 -1.007 RESID 58 (L): H 7.914 7.914 7.577 0.337 RESID 59 (I): N 118.010 118.010 117.971 0.039 RESID 59 (I): HA 3.789 3.789 3.654 0.135 RESID 59 (I): C 178.120 178.120 177.716 0.404 RESID 59 (I): CA 63.830 63.830 65.524 -1.694 RESID 59 (I): CB 37.150 37.150 38.078 -0.928 RESID 59 (I): H 7.921 7.921 7.403 0.518 RESID 60 (E): N 119.640 119.640 119.207 0.433 RESID 60 (E): HA 4.134 4.134 3.825 0.309 RESID 60 (E): C 177.950 177.950 177.776 0.174 RESID 60 (E): CA 57.560 57.560 59.273 -1.713 RESID 60 (E): CB 27.710 27.710 29.464 -1.754 RESID 60 (E): H 7.925 7.925 7.673 0.252 RESID 61 (E): N 118.990 118.990 116.496 2.494 RESID 61 (E): HA 4.245 4.245 4.250 -0.005 RESID 61 (E): C 177.450 177.450 177.764 -0.314 RESID 61 (E): CA 57.100 57.100 58.071 -0.971 RESID 61 (E): CB 27.620 27.620 29.816 -2.196 RESID 61 (E): H 8.048 8.048 7.582 0.466 RESID 62 (S): N 115.260 115.260 115.004 0.256 RESID 62 (S): HA 4.324 4.324 4.441 -0.117 RESID 62 (S): C 174.940 174.940 174.680 0.260 RESID 62 (S): CA 59.620 59.620 60.360 -0.740 RESID 62 (S): CB 63.130 63.130 63.922 -0.792 RESID 62 (S): H 7.893 7.893 7.558 0.335 RESID 63 (Q): N 120.400 120.400 120.922 -0.522 RESID 63 (Q): C 176.070 176.070 175.077 0.993 RESID 63 (Q): CA 55.790 55.790 55.361 0.429 RESID 63 (Q): CB 28.700 28.700 27.982 0.718 RESID 63 (Q): H 7.824 7.824 8.101 -0.277 RESID 64 (N): N 119.180 119.180 123.221 -4.041 RESID 64 (N): HA 4.695 4.695 4.810 -0.115 RESID 64 (N): C 175.300 175.300 174.982 0.318 RESID 64 (N): CA 53.280 53.280 52.795 0.485 RESID 64 (N): CB 38.340 38.340 39.954 -1.614 RESID 64 (N): H 8.059 8.059 8.186 -0.127 RESID 65 (Q): N 120.740 120.740 122.259 -1.519 RESID 65 (Q): HA 4.320 4.320 4.629 -0.309 RESID 65 (Q): C 175.890 175.890 174.794 1.096 RESID 65 (Q): CA 55.700 55.700 55.379 0.321 RESID 65 (Q): CB 28.530 28.530 30.364 -1.834 RESID 65 (Q): H 8.144 8.144 8.540 -0.396 RESID 66 (Q): N 121.070 121.070 122.622 -1.552 RESID 66 (Q): HA 4.320 4.320 4.396 -0.076 RESID 66 (Q): C 175.840 175.840 175.307 0.533 RESID 66 (Q): CA 55.610 55.610 56.170 -0.560 RESID 66 (Q): CB 28.670 28.670 30.369 -1.699 RESID 66 (Q): H 8.199 8.199 8.722 -0.523 RESID 67 (E): N 122.320 122.320 121.323 0.997 RESID 67 (E): C 175.200 175.200 175.356 -0.156 RESID 67 (E): CA 55.650 55.650 56.450 -0.800 RESID 67 (E): CB 28.410 28.410 30.215 -1.805 RESID 67 (E): H 8.194 8.194 8.490 -0.296 N HA C CA CB H RESID 3 (I): 0.113 0.140 -0.581 -0.473 -1.058 -0.367 RESID 4 (V): 1.388 -0.000 -0.596 -1.615 -0.646 0.132 RESID 5 (Q): 1.343 0.336 -1.007 -2.896 0.115 -0.612 RESID 6 (Q): 1.470 0.446 -1.917 -2.923 -0.067 0.286 RESID 7 (Q): 1.762 0.192 -2.567 -1.953 -0.231 0.191 RESID 8 (N): 0.216 -0.042 -1.519 -0.867 0.123 -0.301 RESID 9 (N): -0.223 ----- -0.501 -0.774 -0.477 -0.463 RESID 10 (L): 1.873 0.087 -0.223 -0.596 -1.311 -0.211 RESID 11 (L): 1.558 -0.093 0.154 1.122 -1.624 0.606 RESID 12 (R): -1.107 -0.140 0.390 -0.055 -1.378 0.272 RESID 13 (A): -1.033 0.094 0.923 -0.402 -0.872 -0.863 RESID 14 (I): -0.302 0.081 -0.794 -1.041 -1.014 0.340 RESID 15 (E): -0.856 -0.414 -0.990 -1.053 -2.220 -0.231 RESID 16 (A): 0.197 -0.006 1.520 -0.035 0.722 -0.219 RESID 17 (Q): 4.540 -0.052 -0.244 -0.883 -3.013 -0.217 RESID 18 (Q): -0.119 0.044 0.113 -1.063 -0.590 0.426 RESID 19 (H): -0.992 0.277 -1.127 -2.550 -2.118 0.266 RESID 20 (L): -1.637 -0.103 1.377 0.185 -0.438 -0.319 RESID 21 (L): 3.138 0.113 -0.883 -0.259 -0.706 0.795 RESID 22 (Q): 0.322 -0.183 1.045 0.315 -1.172 0.575 RESID 23 (L): -0.427 0.345 -0.417 -0.811 -0.739 -0.143 RESID 24 (T): 1.893 ----- -0.535 ----- ----- -0.412 RESID 25 (V): 0.119 -0.255 -0.564 0.511 -0.683 0.622 RESID 26 (W): 0.157 -0.477 -0.063 0.730 -1.222 -1.020 RESID 27 (G): -1.058 ----- -0.806 -0.006 ----- -0.065 RESID 28 (I): 4.012 -0.218 0.693 0.456 -0.930 0.491 RESID 29 (K): -0.852 0.092 1.082 0.037 -1.300 0.538 RESID 30 (Q): 0.249 -0.252 0.055 -1.111 -1.734 0.114 RESID 31 (L): -1.039 -0.045 0.582 -0.827 -0.976 -0.419 RESID 32 (Q): -0.279 0.088 -0.282 -0.810 -0.470 0.452 RESID 33 (A): 2.060 0.105 1.033 -0.310 -0.576 0.122 RESID 34 (R): -0.125 0.096 0.245 -0.578 -1.222 -0.511 RESID 35 (S): 0.795 -0.215 -0.643 1.128 -1.250 -0.015 RESID 36 (G): -0.642 ----- 0.736 1.149 ----- -0.593 RESID 37 (G): 1.746 ----- -0.307 0.429 ----- 0.862 RESID 38 (R): -1.550 -0.198 1.192 0.479 -0.040 -0.270 RESID 39 (G): 0.705 ----- 0.603 0.267 ----- 0.289 RESID 40 (G): 1.183 ----- 0.299 0.434 ----- -0.518 RESID 41 (W): -6.180 -0.339 0.951 1.272 -2.079 -0.805 RESID 42 (M): -1.763 0.077 -0.310 -1.263 -1.327 -0.244 RESID 43 (E): 0.659 0.251 -0.803 -2.482 -1.387 -0.933 RESID 44 (W): 3.754 0.071 -0.311 0.098 -0.155 -0.677 RESID 45 (D): 0.232 -0.292 0.075 -0.190 -2.545 0.426 RESID 46 (R): -0.177 -0.268 0.399 0.161 -2.073 -0.201 RESID 47 (E): -2.417 0.117 -0.459 -1.318 -1.770 0.271 RESID 48 (I): 3.655 0.125 0.750 0.032 -0.445 0.605 RESID 49 (N): 0.622 -0.079 0.043 0.169 -0.102 0.085 RESID 50 (N): -1.409 0.109 -0.219 -1.424 -0.880 -0.038 RESID 51 (Y): 0.461 0.075 1.257 0.345 -1.018 0.372 RESID 52 (T): -0.632 -0.341 0.906 0.824 -1.527 0.280 RESID 53 (S): -0.236 -0.125 1.115 0.301 -1.054 0.308 RESID 54 (L): 1.253 0.162 1.431 0.108 -1.173 0.295 RESID 55 (I): 2.724 -0.191 0.706 2.512 -1.533 0.540 RESID 56 (H): -2.717 -0.172 -0.338 -0.090 -2.141 0.573 RESID 57 (S): 0.351 -0.034 0.022 0.569 -0.609 0.334 RESID 58 (L): -0.144 0.016 1.382 0.170 -1.007 0.337 RESID 59 (I): 0.039 0.135 0.404 -1.694 -0.928 0.518 RESID 60 (E): 0.433 0.309 0.174 -1.713 -1.754 0.252 RESID 61 (E): 2.494 -0.005 -0.314 -0.971 -2.196 0.466 RESID 62 (S): 0.256 -0.117 0.260 -0.740 -0.792 0.335 RESID 63 (Q): -0.522 ----- 0.993 0.429 0.718 -0.277 RESID 64 (N): -4.041 -0.115 0.318 0.485 -1.614 -0.127 RESID 65 (Q): -1.519 -0.309 1.096 0.321 -1.834 -0.396 RESID 66 (Q): -1.552 -0.076 0.533 -0.560 -1.699 -0.523 RESID 67 (E): 0.997 ----- -0.156 -0.800 -1.805 -0.296 DATA CS_STAT_INFO N RMS: 1.793 ppm Count: 66 Average Difference: -0.188 +/- 1.797 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 56 Average Difference: 0.021 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 66 Average Difference: -0.091 +/- 0.841 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 65 Average Difference: 0.332 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 59 Average Difference: 1.082 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 66 Average Difference: -0.023 +/- 0.455 ppm