For BMRB entry 18032: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.676 -0.096 RESID 2 (T): C 174.500 174.500 173.105 1.395 RESID 2 (T): CA 61.700 61.700 62.037 -0.337 RESID 2 (T): CB 70.400 70.400 69.905 0.495 RESID 3 (S): N 120.600 120.600 122.076 -1.476 RESID 3 (S): HA 4.770 4.770 4.801 -0.031 RESID 3 (S): C 175.100 175.100 175.542 -0.442 RESID 3 (S): CA 58.300 58.300 58.072 0.228 RESID 3 (S): CB 65.000 65.000 64.678 0.322 RESID 3 (S): H 9.090 9.090 8.475 0.615 RESID 4 (T): N 120.500 120.500 118.373 2.127 RESID 4 (T): HA 4.230 4.230 4.369 -0.139 RESID 4 (T): C 176.200 176.200 176.501 -0.301 RESID 4 (T): CA 67.700 67.700 67.037 0.663 RESID 4 (T): CB 67.500 67.500 68.721 -1.221 RESID 4 (T): H 8.890 8.890 8.689 0.201 RESID 5 (F): N 121.100 121.100 121.828 -0.728 RESID 5 (F): HA 3.800 3.800 4.300 -0.500 RESID 5 (F): CA 62.700 62.700 61.389 1.311 RESID 5 (F): CB 38.700 38.700 38.381 0.319 RESID 5 (F): H 9.110 9.110 8.442 0.668 RESID 6 (D): N 119.800 119.800 118.355 1.445 RESID 6 (D): HA 3.840 3.840 3.878 -0.038 RESID 6 (D): C 179.200 179.200 178.396 0.804 RESID 6 (D): CA 57.900 57.900 58.096 -0.196 RESID 6 (D): CB 40.900 40.900 40.196 0.705 RESID 6 (D): H 8.120 8.120 8.318 -0.198 RESID 7 (R): N 119.200 119.200 119.681 -0.481 RESID 7 (R): HA 4.070 4.070 4.041 0.029 RESID 7 (R): C 179.400 179.400 178.723 0.677 RESID 7 (R): CA 59.300 59.300 58.479 0.821 RESID 7 (R): CB 31.100 31.100 29.726 1.374 RESID 7 (R): H 8.020 8.020 8.011 0.009 RESID 8 (V): N 120.600 120.600 120.006 0.594 RESID 8 (V): HA 3.510 3.510 3.670 -0.160 RESID 8 (V): C 176.800 176.800 177.969 -1.169 RESID 8 (V): CA 67.000 67.000 66.613 0.387 RESID 8 (V): CB 31.600 31.600 31.559 0.041 RESID 8 (V): H 8.520 8.520 8.227 0.293 RESID 9 (A): N 122.800 122.800 120.872 1.928 RESID 9 (A): HA 3.670 3.670 3.952 -0.282 RESID 9 (A): C 179.000 179.000 179.538 -0.538 RESID 9 (A): CA 55.800 55.800 55.280 0.520 RESID 9 (A): CB 17.200 17.200 17.811 -0.611 RESID 9 (A): H 8.920 8.920 8.181 0.739 RESID 10 (T): N 114.300 114.300 116.426 -2.126 RESID 10 (T): HA 3.800 3.800 3.924 -0.124 RESID 10 (T): C 175.500 175.500 176.526 -1.026 RESID 10 (T): CA 67.400 67.400 67.422 -0.022 RESID 10 (T): CB 68.900 68.900 68.766 0.133 RESID 10 (T): H 7.790 7.790 7.757 0.033 RESID 11 (I): N 122.100 122.100 121.587 0.513 RESID 11 (I): HA 3.880 3.880 3.677 0.203 RESID 11 (I): C 179.700 179.700 177.902 1.798 RESID 11 (I): CA 65.500 65.500 65.479 0.021 RESID 11 (I): CB 38.600 38.600 37.588 1.012 RESID 11 (I): H 7.760 7.760 7.849 -0.089 RESID 12 (I): N 123.100 123.100 120.040 3.060 RESID 12 (I): HA 3.410 3.410 3.675 -0.265 RESID 12 (I): C 176.800 176.800 177.664 -0.864 RESID 12 (I): CA 67.000 67.000 65.250 1.750 RESID 12 (I): CB 37.900 37.900 37.524 0.376 RESID 12 (I): H 8.750 8.750 8.003 0.747 RESID 13 (A): N 122.600 122.600 122.797 -0.197 RESID 13 (A): HA 4.280 4.280 4.263 0.017 RESID 13 (A): C 180.700 180.700 180.153 0.547 RESID 13 (A): CA 55.700 55.700 55.063 0.637 RESID 13 (A): CB 18.600 18.600 18.279 0.321 RESID 13 (A): H 8.430 8.430 7.883 0.547 RESID 14 (E): N 114.500 114.500 118.072 -3.572 RESID 14 (E): HA 4.190 4.190 4.101 0.089 RESID 14 (E): C 179.100 179.100 178.872 0.228 RESID 14 (E): CA 58.400 58.400 58.792 -0.392 RESID 14 (E): CB 30.000 30.000 29.455 0.545 RESID 14 (E): H 8.290 8.290 8.309 -0.019 RESID 15 (T): N 115.500 115.500 113.909 1.591 RESID 15 (T): HA 4.080 4.080 4.187 -0.107 RESID 15 (T): C 176.200 176.200 176.197 0.003 RESID 15 (T): CA 66.500 66.500 65.069 1.431 RESID 15 (T): CB 69.400 69.400 69.798 -0.398 RESID 15 (T): H 8.390 8.390 8.037 0.353 RESID 16 (C): N 116.000 116.000 117.350 -1.350 RESID 16 (C): HA 4.570 4.570 4.695 -0.125 RESID 16 (C): C 173.700 173.700 173.600 0.100 RESID 16 (C): CA 59.200 59.200 58.060 1.140 RESID 16 (C): CB 29.600 29.600 28.428 1.172 RESID 16 (C): H 8.130 8.130 7.991 0.139 RESID 17 (D): N 119.900 119.900 120.559 -0.659 RESID 17 (D): HA 4.410 4.410 4.498 -0.088 RESID 17 (D): C 174.700 174.700 174.681 0.019 RESID 17 (D): CA 55.200 55.200 55.134 0.066 RESID 17 (D): CB 38.900 38.900 39.746 -0.846 RESID 17 (D): H 7.740 7.740 7.888 -0.148 RESID 18 (I): N 119.100 119.100 121.554 -2.454 RESID 18 (I): HA 4.590 4.590 4.600 -0.010 RESID 18 (I): C 179.400 179.400 173.836 5.564 RESID 18 (I): CA 57.800 57.800 56.754 1.046 RESID 18 (I): CB 42.000 42.000 39.027 2.973 RESID 18 (I): H 7.410 7.410 7.557 -0.147 RESID 19 (P): HA 4.370 4.370 4.584 -0.214 RESID 19 (P): CA 63.100 63.100 62.740 0.360 RESID 19 (P): CB 32.100 32.100 32.829 -0.729 RESID 20 (R): N 129.100 129.100 125.400 3.700 RESID 20 (R): HA 3.860 3.860 3.972 -0.112 RESID 20 (R): C 178.500 178.500 178.539 -0.039 RESID 20 (R): CA 58.800 58.800 59.364 -0.564 RESID 20 (R): CB 29.500 29.500 29.878 -0.378 RESID 20 (R): H 9.150 9.150 8.713 0.437 RESID 21 (E): N 117.300 117.300 115.340 1.960 RESID 21 (E): HA 4.300 4.300 4.153 0.147 RESID 21 (E): C 177.200 177.200 177.158 0.042 RESID 21 (E): CA 58.600 58.600 58.712 -0.112 RESID 21 (E): CB 28.500 28.500 28.964 -0.464 RESID 21 (E): H 9.820 9.820 8.564 1.256 RESID 22 (T): N 110.200 110.200 109.571 0.629 RESID 22 (T): HA 4.340 4.340 4.443 -0.103 RESID 22 (T): C 173.000 173.000 174.740 -1.740 RESID 22 (T): CA 62.300 62.300 61.323 0.977 RESID 22 (T): CB 70.000 70.000 69.239 0.761 RESID 22 (T): H 7.780 7.780 7.559 0.221 RESID 23 (I): N 122.600 122.600 125.536 -2.936 RESID 23 (I): HA 4.000 4.000 4.509 -0.509 RESID 23 (I): C 174.700 174.700 174.852 -0.152 RESID 23 (I): CA 62.600 62.600 60.334 2.266 RESID 23 (I): CB 38.500 38.500 38.648 -0.148 RESID 23 (I): H 7.590 7.590 7.361 0.229 RESID 24 (T): N 118.600 118.600 118.487 0.113 RESID 24 (T): HA 5.290 5.290 4.888 0.402 RESID 24 (T): CA 59.000 59.000 58.865 0.135 RESID 24 (T): CB 69.800 69.800 69.339 0.461 RESID 24 (T): H 8.580 8.580 8.393 0.187 RESID 25 (P): HA 3.770 3.770 3.211 0.559 RESID 25 (P): C 176.200 176.200 177.257 -1.057 RESID 25 (P): CA 64.900 64.900 64.454 0.446 RESID 25 (P): CB 31.800 31.800 31.525 0.275 RESID 26 (E): N 110.900 110.900 115.301 -4.401 RESID 26 (E): HA 4.170 4.170 4.321 -0.151 RESID 26 (E): C 176.900 176.900 175.837 1.063 RESID 26 (E): CA 56.300 56.300 55.264 1.036 RESID 26 (E): CB 29.500 29.500 28.980 0.520 RESID 26 (E): H 7.380 7.380 8.362 -0.982 RESID 27 (S): N 118.100 118.100 115.918 2.182 RESID 27 (S): HA 4.300 4.300 4.465 -0.165 RESID 27 (S): C 172.100 172.100 173.619 -1.519 RESID 27 (S): CA 61.000 61.000 57.787 3.213 RESID 27 (S): CB 64.200 64.200 64.476 -0.276 RESID 27 (S): H 8.040 8.040 7.279 0.761 RESID 28 (H): N 128.200 128.200 126.865 1.335 RESID 28 (H): HA 4.740 4.740 5.051 -0.311 RESID 28 (H): C 178.200 178.200 175.993 2.207 RESID 28 (H): CA 56.300 56.300 56.279 0.021 RESID 28 (H): CB 32.600 32.600 30.854 1.746 RESID 28 (H): H 10.680 10.680 8.860 1.820 RESID 29 (A): N 130.100 130.100 131.513 -1.413 RESID 29 (A): HA 3.950 3.950 4.104 -0.154 RESID 29 (A): C 175.700 175.700 178.291 -2.591 RESID 29 (A): CA 55.900 55.900 55.649 0.251 RESID 29 (A): CB 18.800 18.800 19.124 -0.324 RESID 29 (A): H 9.270 9.270 8.759 0.511 RESID 30 (I): N 113.300 113.300 115.959 -2.659 RESID 30 (I): HA 4.210 4.210 4.361 -0.151 RESID 30 (I): C 177.200 177.200 177.734 -0.534 RESID 30 (I): CA 62.900 62.900 63.686 -0.786 RESID 30 (I): CB 39.100 39.100 38.541 0.559 RESID 30 (I): H 8.540 8.540 7.510 1.030 RESID 31 (D): N 120.600 120.600 119.259 1.341 RESID 31 (D): HA 4.180 4.180 4.422 -0.242 RESID 31 (D): CA 57.500 57.500 57.124 0.376 RESID 31 (D): CB 40.000 40.000 41.199 -1.199 RESID 31 (D): H 8.480 8.480 8.575 -0.095 RESID 32 (D): N 114.200 114.200 118.820 -4.620 RESID 32 (D): HA 5.060 5.060 4.601 0.459 RESID 32 (D): C 177.500 177.500 178.300 -0.800 RESID 32 (D): CA 56.000 56.000 56.214 -0.214 RESID 32 (D): CB 42.200 42.200 41.801 0.399 RESID 32 (D): H 8.450 8.450 8.141 0.309 RESID 33 (L): N 114.000 114.000 118.643 -4.643 RESID 33 (L): HA 4.470 4.470 4.323 0.147 RESID 33 (L): C 177.400 177.400 177.394 0.006 RESID 33 (L): CA 54.900 54.900 55.501 -0.601 RESID 33 (L): CB 41.200 41.200 42.597 -1.397 RESID 33 (L): H 7.230 7.230 7.898 -0.668 RESID 34 (G): N 107.000 107.000 106.834 0.166 RESID 34 (G): C 174.500 174.500 174.409 0.091 RESID 34 (G): CA 46.900 46.900 45.245 1.655 RESID 34 (G): H 7.330 7.330 8.145 -0.815 RESID 35 (I): N 120.700 120.700 120.688 0.012 RESID 35 (I): HA 4.110 4.110 4.211 -0.101 RESID 35 (I): C 175.300 175.300 175.218 0.082 RESID 35 (I): CA 62.000 62.000 60.282 1.718 RESID 35 (I): CB 37.900 37.900 39.803 -1.903 RESID 35 (I): H 7.820 7.820 7.586 0.234 RESID 36 (D): N 126.800 126.800 127.383 -0.583 RESID 36 (D): HA 4.840 4.840 4.537 0.303 RESID 36 (D): C 177.100 177.100 177.187 -0.087 RESID 36 (D): CA 52.600 52.600 54.135 -1.535 RESID 36 (D): CB 42.500 42.500 42.806 -0.305 RESID 36 (D): H 8.780 8.780 8.461 0.319 RESID 37 (S): N 114.000 114.000 118.976 -4.976 RESID 37 (S): HA 4.170 4.170 4.230 -0.060 RESID 37 (S): C 175.700 175.700 176.664 -0.964 RESID 37 (S): CA 60.700 60.700 60.834 -0.134 RESID 37 (S): CB 65.800 65.800 62.887 2.913 RESID 37 (S): H 8.750 8.750 8.586 0.164 RESID 38 (L): N 123.200 123.200 121.789 1.411 RESID 38 (L): HA 4.220 4.220 4.109 0.111 RESID 38 (L): C 180.200 180.200 178.596 1.604 RESID 38 (L): CA 57.800 57.800 57.990 -0.190 RESID 38 (L): CB 41.000 41.000 41.693 -0.693 RESID 38 (L): H 8.030 8.030 8.357 -0.327 RESID 39 (D): N 121.500 121.500 119.244 2.256 RESID 39 (D): HA 4.440 4.440 4.428 0.012 RESID 39 (D): C 179.000 179.000 178.756 0.244 RESID 39 (D): CA 57.200 57.200 57.957 -0.757 RESID 39 (D): CB 41.200 41.200 40.615 0.585 RESID 39 (D): H 8.390 8.390 8.227 0.163 RESID 40 (F): N 118.900 118.900 120.572 -1.672 RESID 40 (F): HA 4.050 4.050 4.315 -0.265 RESID 40 (F): C 177.500 177.500 176.710 0.790 RESID 40 (F): CA 61.800 61.800 60.792 1.008 RESID 40 (F): CB 38.400 38.400 39.366 -0.966 RESID 40 (F): H 8.640 8.640 8.241 0.399 RESID 41 (L): N 118.800 118.800 120.512 -1.712 RESID 41 (L): HA 3.980 3.980 3.708 0.272 RESID 41 (L): C 179.300 179.300 178.774 0.526 RESID 41 (L): CA 58.400 58.400 58.400 -0.000 RESID 41 (L): CB 41.000 41.000 41.298 -0.298 RESID 41 (L): H 7.660 7.660 7.815 -0.155 RESID 42 (D): N 119.700 119.700 119.834 -0.134 RESID 42 (D): HA 4.590 4.590 4.463 0.127 RESID 42 (D): C 179.800 179.800 179.227 0.573 RESID 42 (D): CA 57.600 57.600 57.878 -0.278 RESID 42 (D): CB 40.300 40.300 40.757 -0.457 RESID 42 (D): H 7.320 7.320 7.755 -0.435 RESID 43 (I): N 122.700 122.700 119.910 2.790 RESID 43 (I): HA 3.520 3.520 3.779 -0.259 RESID 43 (I): C 177.100 177.100 177.892 -0.792 RESID 43 (I): CA 65.200 65.200 64.892 0.308 RESID 43 (I): CB 37.900 37.900 37.778 0.122 RESID 43 (I): H 8.090 8.090 7.728 0.362 RESID 44 (A): N 122.600 122.600 122.509 0.091 RESID 44 (A): HA 3.860 3.860 3.949 -0.089 RESID 44 (A): C 178.500 178.500 179.678 -1.178 RESID 44 (A): CA 55.700 55.700 54.646 1.054 RESID 44 (A): CB 18.300 18.300 17.786 0.514 RESID 44 (A): H 8.830 8.830 7.682 1.148 RESID 45 (F): N 117.300 117.300 118.404 -1.104 RESID 45 (F): HA 4.500 4.500 4.243 0.257 RESID 45 (F): C 178.300 178.300 177.313 0.987 RESID 45 (F): CA 60.600 60.600 61.033 -0.433 RESID 45 (F): CB 38.700 38.700 38.557 0.143 RESID 45 (F): H 8.090 8.090 8.531 -0.441 RESID 46 (A): N 121.600 121.600 123.419 -1.819 RESID 46 (A): HA 4.170 4.170 4.120 0.050 RESID 46 (A): C 181.400 181.400 179.747 1.653 RESID 46 (A): CA 55.000 55.000 55.084 -0.084 RESID 46 (A): CB 19.200 19.200 18.061 1.139 RESID 46 (A): H 7.780 7.780 7.692 0.088 RESID 47 (I): N 122.900 122.900 118.947 3.953 RESID 47 (I): HA 3.780 3.780 3.774 0.006 RESID 47 (I): C 177.000 177.000 177.406 -0.406 RESID 47 (I): CA 66.000 66.000 65.794 0.206 RESID 47 (I): CB 38.000 38.000 37.628 0.372 RESID 47 (I): H 8.960 8.960 8.266 0.694 RESID 48 (D): N 123.900 123.900 120.472 3.428 RESID 48 (D): HA 4.370 4.370 4.260 0.110 RESID 48 (D): C 180.200 180.200 178.594 1.606 RESID 48 (D): CA 57.700 57.700 58.121 -0.421 RESID 48 (D): CB 40.300 40.300 40.853 -0.553 RESID 48 (D): H 8.950 8.950 8.031 0.919 RESID 49 (K): N 117.500 117.500 117.924 -0.424 RESID 49 (K): HA 4.020 4.020 4.141 -0.121 RESID 49 (K): C 178.800 178.800 179.146 -0.346 RESID 49 (K): CA 58.600 58.600 58.636 -0.036 RESID 49 (K): CB 32.600 32.600 32.500 0.100 RESID 49 (K): H 7.590 7.590 7.830 -0.240 RESID 50 (A): N 121.100 121.100 122.537 -1.437 RESID 50 (A): HA 4.030 4.030 4.131 -0.101 RESID 50 (A): C 179.400 179.400 179.355 0.045 RESID 50 (A): CA 54.600 54.600 54.596 0.004 RESID 50 (A): CB 19.100 19.100 18.577 0.523 RESID 50 (A): H 8.180 8.180 7.602 0.578 RESID 51 (F): N 111.600 111.600 115.552 -3.952 RESID 51 (F): HA 4.540 4.540 4.459 0.081 RESID 51 (F): C 176.200 176.200 176.007 0.193 RESID 51 (F): CA 58.400 58.400 58.579 -0.179 RESID 51 (F): CB 40.500 40.500 39.192 1.308 RESID 51 (F): H 8.620 8.620 8.218 0.402 RESID 52 (G): N 112.100 112.100 108.035 4.065 RESID 52 (G): C 174.900 174.900 174.102 0.798 RESID 52 (G): CA 47.500 47.500 45.620 1.880 RESID 52 (G): H 8.140 8.140 7.815 0.325 RESID 53 (I): N 111.000 111.000 114.238 -3.238 RESID 53 (I): HA 4.670 4.670 4.535 0.135 RESID 53 (I): C 173.500 173.500 174.457 -0.957 RESID 53 (I): CA 58.600 58.600 58.589 0.011 RESID 53 (I): CB 42.900 42.900 39.910 2.990 RESID 53 (I): H 7.520 7.520 7.710 -0.190 RESID 54 (K): N 119.600 119.600 120.680 -1.080 RESID 54 (K): HA 4.610 4.610 4.724 -0.114 RESID 54 (K): C 175.900 175.900 175.751 0.149 RESID 54 (K): CA 53.300 53.300 54.792 -1.492 RESID 54 (K): CB 33.000 33.000 33.866 -0.866 RESID 54 (K): H 7.940 7.940 8.191 -0.251 RESID 55 (L): N 130.800 130.800 127.649 3.151 RESID 55 (L): HA 3.850 3.850 4.397 -0.547 RESID 55 (L): CA 53.300 53.300 52.226 1.074 RESID 55 (L): CB 42.000 42.000 41.937 0.063 RESID 55 (L): H 10.700 10.700 8.154 2.546 RESID 56 (P): HA 4.600 4.600 4.263 0.337 RESID 56 (P): C 174.600 174.600 175.988 -1.388 RESID 56 (P): CA 61.500 61.500 61.932 -0.432 RESID 56 (P): CB 27.500 27.500 30.152 -2.652 RESID 57 (L): N 121.300 121.300 123.117 -1.817 RESID 57 (L): HA 3.410 3.410 3.656 -0.246 RESID 57 (L): C 179.100 179.100 178.199 0.901 RESID 57 (L): CA 58.200 58.200 57.518 0.682 RESID 57 (L): CB 42.100 42.100 41.526 0.574 RESID 57 (L): H 7.490 7.490 7.385 0.105 RESID 58 (E): N 119.200 119.200 119.176 0.024 RESID 58 (E): HA 3.980 3.980 4.018 -0.038 RESID 58 (E): C 178.500 178.500 178.743 -0.243 RESID 58 (E): CA 59.900 59.900 59.746 0.154 RESID 58 (E): CB 28.700 28.700 29.161 -0.461 RESID 58 (E): H 8.860 8.860 8.478 0.382 RESID 59 (K): N 122.100 122.100 119.950 2.150 RESID 59 (K): HA 4.100 4.100 4.060 0.040 RESID 59 (K): C 178.700 178.700 179.073 -0.373 RESID 59 (K): CA 58.900 58.900 59.445 -0.545 RESID 59 (K): CB 32.200 32.200 32.040 0.160 RESID 59 (K): H 7.420 7.420 7.989 -0.569 RESID 60 (W): N 120.000 120.000 118.419 1.581 RESID 60 (W): HA 4.200 4.200 4.408 -0.208 RESID 60 (W): C 178.300 178.300 179.492 -1.192 RESID 60 (W): CA 57.700 57.700 57.510 0.190 RESID 60 (W): CB 28.600 28.600 28.020 0.580 RESID 60 (W): H 8.140 8.140 8.217 -0.077 RESID 61 (T): N 113.200 113.200 115.446 -2.246 RESID 61 (T): HA 3.870 3.870 4.301 -0.431 RESID 61 (T): C 176.300 176.300 176.949 -0.649 RESID 61 (T): CA 67.100 67.100 67.168 -0.068 RESID 61 (T): CB 68.900 68.900 68.632 0.268 RESID 61 (T): H 8.390 8.390 8.394 -0.004 RESID 62 (Q): N 122.300 122.300 121.563 0.737 RESID 62 (Q): HA 4.040 4.040 4.170 -0.130 RESID 62 (Q): C 177.900 177.900 178.260 -0.360 RESID 62 (Q): CA 59.000 59.000 59.029 -0.028 RESID 62 (Q): CB 28.100 28.100 28.130 -0.030 RESID 62 (Q): H 7.810 7.810 7.958 -0.148 RESID 63 (E): N 119.000 119.000 121.172 -2.172 RESID 63 (E): HA 4.070 4.070 4.094 -0.024 RESID 63 (E): C 180.000 180.000 179.154 0.846 RESID 63 (E): CA 60.200 60.200 59.294 0.906 RESID 63 (E): CB 30.400 30.400 29.760 0.640 RESID 63 (E): H 8.410 8.410 8.190 0.220 RESID 64 (V): N 119.600 119.600 119.625 -0.025 RESID 64 (V): HA 4.120 4.120 4.108 0.012 RESID 64 (V): C 180.600 180.600 178.735 1.865 RESID 64 (V): CA 65.400 65.400 66.468 -1.068 RESID 64 (V): CB 31.900 31.900 31.678 0.222 RESID 64 (V): H 8.170 8.170 8.164 0.006 RESID 65 (N): N 121.700 121.700 118.044 3.656 RESID 65 (N): HA 4.510 4.510 4.659 -0.149 RESID 65 (N): C 177.300 177.300 176.142 1.158 RESID 65 (N): CA 56.300 56.300 55.451 0.849 RESID 65 (N): CB 38.100 38.100 38.477 -0.377 RESID 65 (N): H 8.550 8.550 8.137 0.413 RESID 66 (D): N 118.000 118.000 118.793 -0.793 RESID 66 (D): HA 4.770 4.770 4.766 0.004 RESID 66 (D): C 177.000 177.000 176.921 0.079 RESID 66 (D): CA 54.800 54.800 53.778 1.022 RESID 66 (D): CB 41.300 41.300 41.372 -0.072 RESID 66 (D): H 8.470 8.470 7.819 0.651 RESID 67 (G): N 108.600 108.600 107.990 0.610 RESID 67 (G): C 174.800 174.800 175.754 -0.954 RESID 67 (G): CA 46.000 46.000 45.837 0.163 RESID 67 (G): H 8.100 8.100 7.577 0.523 RESID 68 (K): N 118.900 118.900 118.925 -0.025 RESID 68 (K): HA 4.310 4.310 4.145 0.165 RESID 68 (K): C 175.100 175.100 176.482 -1.382 RESID 68 (K): CA 56.400 56.400 57.526 -1.127 RESID 68 (K): CB 33.500 33.500 33.068 0.432 RESID 68 (K): H 8.400 8.400 8.194 0.206 RESID 69 (A): N 120.400 120.400 120.704 -0.304 RESID 69 (A): HA 4.630 4.630 4.624 0.006 RESID 69 (A): C 175.900 175.900 175.796 0.104 RESID 69 (A): CA 50.500 50.500 50.849 -0.349 RESID 69 (A): CB 24.000 24.000 21.643 2.357 RESID 69 (A): H 7.490 7.490 7.514 -0.024 RESID 70 (T): N 109.700 109.700 117.622 -7.922 RESID 70 (T): HA 4.750 4.750 4.335 0.415 RESID 70 (T): C 175.600 175.600 176.328 -0.728 RESID 70 (T): CA 59.600 59.600 62.511 -2.911 RESID 70 (T): CB 70.700 70.700 69.562 1.138 RESID 70 (T): H 7.930 7.930 8.490 -0.560 RESID 71 (T): N 111.300 111.300 117.853 -6.553 RESID 71 (T): HA 4.110 4.110 4.185 -0.075 RESID 71 (T): C 177.500 177.500 176.434 1.066 RESID 71 (T): CA 65.100 65.100 66.458 -1.358 RESID 71 (T): CB 68.900 68.900 68.839 0.061 RESID 71 (T): H 9.030 9.030 8.559 0.471 RESID 72 (E): N 122.300 122.300 120.756 1.544 RESID 72 (E): HA 3.860 3.860 4.179 -0.319 RESID 72 (E): C 177.500 177.500 179.083 -1.583 RESID 72 (E): CA 59.900 59.900 59.100 0.800 RESID 72 (E): CB 29.000 29.000 28.370 0.630 RESID 72 (E): H 8.830 8.830 9.052 -0.222 RESID 73 (Q): N 116.900 116.900 118.816 -1.916 RESID 73 (Q): HA 3.630 3.630 3.835 -0.205 RESID 73 (Q): C 174.000 174.000 176.716 -2.716 RESID 73 (Q): CA 58.000 58.000 58.040 -0.040 RESID 73 (Q): CB 28.600 28.600 28.464 0.136 RESID 73 (Q): H 7.280 7.280 7.512 -0.232 RESID 74 (Y): N 112.700 112.700 112.940 -0.240 RESID 74 (Y): HA 4.080 4.080 4.129 -0.049 RESID 74 (Y): C 173.900 173.900 176.096 -2.196 RESID 74 (Y): CA 56.800 56.800 58.607 -1.807 RESID 74 (Y): CB 40.300 40.300 39.542 0.758 RESID 74 (Y): H 6.310 6.310 7.247 -0.937 RESID 75 (F): N 108.000 108.000 116.202 -8.202 RESID 75 (F): HA 4.660 4.660 4.482 0.178 RESID 75 (F): C 177.900 177.900 174.240 3.660 RESID 75 (F): CA 57.400 57.400 57.565 -0.165 RESID 75 (F): CB 39.700 39.700 38.709 0.991 RESID 75 (F): H 7.760 7.760 7.793 -0.032 RESID 76 (V): N 120.700 120.700 120.965 -0.265 RESID 76 (V): HA 4.770 4.770 4.498 0.272 RESID 76 (V): C 180.000 180.000 176.757 3.243 RESID 76 (V): CA 62.900 62.900 61.834 1.066 RESID 76 (V): CB 31.200 31.200 32.257 -1.057 RESID 76 (V): H 7.010 7.010 7.556 -0.546 RESID 77 (L): N 131.600 131.600 129.524 2.076 RESID 77 (L): HA 4.030 4.030 4.079 -0.049 RESID 77 (L): C 179.000 179.000 179.060 -0.060 RESID 77 (L): CA 59.100 59.100 58.729 0.371 RESID 77 (L): CB 41.000 41.000 41.026 -0.026 RESID 77 (L): H 8.860 8.860 8.936 -0.076 RESID 78 (K): N 116.700 116.700 119.010 -2.310 RESID 78 (K): HA 4.210 4.210 4.019 0.191 RESID 78 (K): C 178.000 178.000 178.829 -0.829 RESID 78 (K): CA 59.100 59.100 59.118 -0.018 RESID 78 (K): CB 31.100 31.100 31.667 -0.567 RESID 78 (K): H 9.540 9.540 8.534 1.006 RESID 79 (N): N 121.500 121.500 119.720 1.780 RESID 79 (N): HA 4.650 4.650 4.463 0.187 RESID 79 (N): C 176.200 176.200 177.522 -1.322 RESID 79 (N): CA 54.600 54.600 55.681 -1.081 RESID 79 (N): CB 37.200 37.200 37.960 -0.760 RESID 79 (N): H 7.340 7.340 7.857 -0.517 RESID 80 (L): N 124.300 124.300 122.257 2.043 RESID 80 (L): HA 4.030 4.030 4.105 -0.075 RESID 80 (L): C 178.700 178.700 178.124 0.576 RESID 80 (L): CA 58.800 58.800 58.130 0.670 RESID 80 (L): CB 40.800 40.800 41.752 -0.952 RESID 80 (L): H 8.260 8.260 8.498 -0.238 RESID 81 (A): N 118.100 118.100 120.533 -2.433 RESID 81 (A): HA 3.870 3.870 3.942 -0.072 RESID 81 (A): C 177.600 177.600 179.084 -1.484 RESID 81 (A): CA 55.200 55.200 55.013 0.187 RESID 81 (A): CB 17.300 17.300 18.007 -0.707 RESID 81 (A): H 8.580 8.580 7.916 0.664 RESID 82 (A): N 119.800 119.800 120.998 -1.198 RESID 82 (A): HA 4.210 4.210 3.982 0.228 RESID 82 (A): C 180.700 180.700 179.416 1.284 RESID 82 (A): CA 55.400 55.400 54.475 0.925 RESID 82 (A): CB 17.900 17.900 18.432 -0.532 RESID 82 (A): H 7.230 7.230 7.721 -0.491 RESID 83 (R): N 118.300 118.300 119.337 -1.037 RESID 83 (R): HA 4.340 4.340 4.077 0.263 RESID 83 (R): C 180.500 180.500 178.987 1.513 RESID 83 (R): CA 58.500 58.500 57.984 0.516 RESID 83 (R): CB 31.900 31.900 29.626 2.274 RESID 83 (R): H 8.510 8.510 7.932 0.578 RESID 84 (I): N 121.300 121.300 120.308 0.992 RESID 84 (I): HA 3.380 3.380 3.644 -0.264 RESID 84 (I): C 177.300 177.300 177.716 -0.416 RESID 84 (I): CA 66.200 66.200 65.520 0.680 RESID 84 (I): CB 37.700 37.700 37.428 0.272 RESID 84 (I): H 8.340 8.340 8.319 0.021 RESID 85 (D): N 120.200 120.200 119.410 0.790 RESID 85 (D): HA 4.410 4.410 4.241 0.169 RESID 85 (D): C 180.200 180.200 178.387 1.813 RESID 85 (D): CA 58.000 58.000 57.742 0.258 RESID 85 (D): CB 39.500 39.500 40.864 -1.364 RESID 85 (D): H 8.330 8.330 7.959 0.371 RESID 86 (E): N 121.100 121.100 119.619 1.481 RESID 86 (E): HA 4.120 4.120 4.141 -0.021 RESID 86 (E): C 179.800 179.800 179.182 0.618 RESID 86 (E): CA 59.300 59.300 59.202 0.098 RESID 86 (E): CB 29.500 29.500 29.710 -0.210 RESID 86 (E): H 8.060 8.060 7.945 0.115 RESID 87 (L): N 122.700 122.700 118.974 3.726 RESID 87 (L): HA 4.200 4.200 4.280 -0.080 RESID 87 (L): C 180.500 180.500 179.402 1.098 RESID 87 (L): CA 58.200 58.200 56.825 1.375 RESID 87 (L): CB 42.100 42.100 42.179 -0.079 RESID 87 (L): H 8.090 8.090 7.717 0.373 RESID 88 (V): N 122.800 122.800 120.220 2.580 RESID 88 (V): HA 3.540 3.540 3.662 -0.122 RESID 88 (V): C 179.200 179.200 177.698 1.502 RESID 88 (V): CA 66.800 66.800 66.462 0.338 RESID 88 (V): CB 32.300 32.300 31.506 0.793 RESID 88 (V): H 9.030 9.030 8.236 0.794 RESID 89 (A): N 122.900 122.900 122.078 0.822 RESID 89 (A): HA 4.220 4.220 4.114 0.106 RESID 89 (A): C 180.000 180.000 178.920 1.080 RESID 89 (A): CA 54.700 54.700 55.196 -0.496 RESID 89 (A): CB 18.000 18.000 18.177 -0.176 RESID 89 (A): H 8.170 8.170 8.183 -0.013 RESID 90 (A): N 120.100 120.100 119.986 0.114 RESID 90 (A): HA 4.270 4.270 4.027 0.243 RESID 90 (A): C 179.200 179.200 179.138 0.062 RESID 90 (A): CA 53.900 53.900 54.604 -0.704 RESID 90 (A): CB 18.500 18.500 18.203 0.297 RESID 90 (A): H 7.820 7.820 7.912 -0.092 RESID 91 (K): N 118.900 118.900 120.063 -1.163 RESID 91 (K): HA 4.190 4.190 4.109 0.081 RESID 91 (K): C 178.400 178.400 178.348 0.052 RESID 91 (K): CA 58.500 58.500 58.297 0.203 RESID 91 (K): CB 32.400 32.400 32.489 -0.089 RESID 91 (K): H 7.660 7.660 7.755 -0.095 RESID 92 (G): N 107.200 107.200 105.493 1.707 RESID 92 (G): C 174.700 174.700 174.211 0.489 RESID 92 (G): CA 46.000 46.000 44.728 1.272 RESID 92 (G): H 8.090 8.090 7.770 0.320 RESID 93 (A): N 123.300 123.300 121.076 2.224 RESID 93 (A): HA 4.320 4.320 3.858 0.462 RESID 93 (A): C 178.300 178.300 177.361 0.939 RESID 93 (A): CA 53.100 53.100 53.037 0.063 RESID 93 (A): CB 19.000 19.000 17.491 1.509 RESID 93 (A): H 7.900 7.900 7.363 0.537 RESID 94 (L): N 119.800 119.800 116.520 3.280 RESID 94 (L): HA 4.290 4.290 3.848 0.442 RESID 94 (L): C 177.900 177.900 177.159 0.741 RESID 94 (L): CA 55.900 55.900 56.603 -0.703 RESID 94 (L): CB 42.300 42.300 41.288 1.012 RESID 94 (L): H 7.940 7.940 7.743 0.197 RESID 95 (E): N 120.100 120.100 117.778 2.322 RESID 95 (E): HA 4.190 4.190 4.217 -0.027 RESID 95 (E): C 176.500 176.500 175.928 0.572 RESID 95 (E): CA 56.900 56.900 56.781 0.119 RESID 95 (E): CB 30.200 30.200 30.071 0.129 RESID 95 (E): H 8.130 8.130 8.575 -0.445 RESID 96 (H): N 119.200 119.200 117.792 1.408 RESID 96 (H): CA 56.300 56.300 55.670 0.630 RESID 96 (H): CB 30.300 30.300 29.148 1.152 RESID 96 (H): H 8.160 8.160 7.619 0.541 N HA C CA CB H RESID 3 (S): -1.476 -0.031 -0.442 0.228 0.322 0.615 RESID 4 (T): 2.127 -0.139 -0.301 0.663 -1.221 0.201 RESID 5 (F): -0.728 -0.500 ----- 1.311 0.319 0.668 RESID 6 (D): 1.445 -0.038 0.804 -0.196 0.705 -0.198 RESID 7 (R): -0.481 0.029 0.677 0.821 1.374 0.009 RESID 8 (V): 0.594 -0.160 -1.169 0.387 0.041 0.293 RESID 9 (A): 1.928 -0.282 -0.538 0.520 -0.611 0.739 RESID 10 (T): -2.126 -0.124 -1.026 -0.022 0.133 0.033 RESID 11 (I): 0.513 0.203 1.798 0.021 1.012 -0.089 RESID 12 (I): 3.060 -0.265 -0.864 1.750 0.376 0.747 RESID 13 (A): -0.197 0.017 0.547 0.637 0.321 0.547 RESID 14 (E): -3.572 0.089 0.228 -0.392 0.545 -0.019 RESID 15 (T): 1.591 -0.107 0.003 1.431 -0.398 0.353 RESID 16 (C): -1.350 -0.125 0.100 1.140 1.172 0.139 RESID 17 (D): -0.659 -0.088 0.019 0.066 -0.846 -0.148 RESID 18 (I): -2.454 -0.010 5.564 1.046 2.973 -0.147 RESID 19 (P): ----- -0.214 ----- 0.360 -0.729 ----- RESID 20 (R): 3.700 -0.112 -0.039 -0.564 -0.378 0.437 RESID 21 (E): 1.960 0.147 0.042 -0.112 -0.464 1.256 RESID 22 (T): 0.629 -0.103 -1.740 0.977 0.761 0.221 RESID 23 (I): -2.936 -0.509 -0.152 2.266 -0.148 0.229 RESID 24 (T): 0.113 0.402 ----- 0.135 0.461 0.187 RESID 25 (P): ----- 0.559 -1.057 0.446 0.275 ----- RESID 26 (E): -4.401 -0.151 1.063 1.036 0.520 -0.982 RESID 27 (S): 2.182 -0.165 -1.519 3.213 -0.276 0.761 RESID 28 (H): 1.335 -0.311 2.207 0.021 1.746 1.820 RESID 29 (A): -1.413 -0.154 -2.591 0.251 -0.324 0.511 RESID 30 (I): -2.659 -0.151 -0.534 -0.786 0.559 1.030 RESID 31 (D): 1.341 -0.242 ----- 0.376 -1.199 -0.095 RESID 32 (D): -4.620 0.459 -0.800 -0.214 0.399 0.309 RESID 33 (L): -4.643 0.147 0.006 -0.601 -1.397 -0.668 RESID 34 (G): 0.166 ----- 0.091 1.655 ----- -0.815 RESID 35 (I): 0.012 -0.101 0.082 1.718 -1.903 0.234 RESID 36 (D): -0.583 0.303 -0.087 -1.535 -0.305 0.319 RESID 37 (S): -4.976 -0.060 -0.964 -0.134 2.913 0.164 RESID 38 (L): 1.411 0.111 1.604 -0.190 -0.693 -0.327 RESID 39 (D): 2.256 0.012 0.244 -0.757 0.585 0.163 RESID 40 (F): -1.672 -0.265 0.790 1.008 -0.966 0.399 RESID 41 (L): -1.712 0.272 0.526 -0.000 -0.298 -0.155 RESID 42 (D): -0.134 0.127 0.573 -0.278 -0.457 -0.435 RESID 43 (I): 2.790 -0.259 -0.792 0.308 0.122 0.362 RESID 44 (A): 0.091 -0.089 -1.178 1.054 0.514 1.148 RESID 45 (F): -1.104 0.257 0.987 -0.433 0.143 -0.441 RESID 46 (A): -1.819 0.050 1.653 -0.084 1.139 0.088 RESID 47 (I): 3.953 0.006 -0.406 0.206 0.372 0.694 RESID 48 (D): 3.428 0.110 1.606 -0.421 -0.553 0.919 RESID 49 (K): -0.424 -0.121 -0.346 -0.036 0.100 -0.240 RESID 50 (A): -1.437 -0.101 0.045 0.004 0.523 0.578 RESID 51 (F): -3.952 0.081 0.193 -0.179 1.308 0.402 RESID 52 (G): 4.065 ----- 0.798 1.880 ----- 0.325 RESID 53 (I): -3.238 0.135 -0.957 0.011 2.990 -0.190 RESID 54 (K): -1.080 -0.114 0.149 -1.492 -0.866 -0.251 RESID 55 (L): 3.151 -0.547 ----- 1.074 0.063 2.546 RESID 56 (P): ----- 0.337 -1.388 -0.432 -2.652 ----- RESID 57 (L): -1.817 -0.246 0.901 0.682 0.574 0.105 RESID 58 (E): 0.024 -0.038 -0.243 0.154 -0.461 0.382 RESID 59 (K): 2.150 0.040 -0.373 -0.545 0.160 -0.569 RESID 60 (W): 1.581 -0.208 -1.192 0.190 0.580 -0.077 RESID 61 (T): -2.246 -0.431 -0.649 -0.068 0.268 -0.004 RESID 62 (Q): 0.737 -0.130 -0.360 -0.028 -0.030 -0.148 RESID 63 (E): -2.172 -0.024 0.846 0.906 0.640 0.220 RESID 64 (V): -0.025 0.012 1.865 -1.068 0.222 0.006 RESID 65 (N): 3.656 -0.149 1.158 0.849 -0.377 0.413 RESID 66 (D): -0.793 0.004 0.079 1.022 -0.072 0.651 RESID 67 (G): 0.610 ----- -0.954 0.163 ----- 0.523 RESID 68 (K): -0.025 0.165 -1.382 -1.127 0.432 0.206 RESID 69 (A): -0.304 0.006 0.104 -0.349 2.357 -0.024 RESID 70 (T): -7.922 0.415 -0.728 -2.911 1.138 -0.560 RESID 71 (T): -6.553 -0.075 1.066 -1.358 0.061 0.471 RESID 72 (E): 1.544 -0.319 -1.583 0.800 0.630 -0.222 RESID 73 (Q): -1.916 -0.205 -2.716 -0.040 0.136 -0.232 RESID 74 (Y): -0.240 -0.049 -2.196 -1.807 0.758 -0.937 RESID 75 (F): -8.202 0.178 3.660 -0.165 0.991 -0.032 RESID 76 (V): -0.265 0.272 3.243 1.066 -1.057 -0.546 RESID 77 (L): 2.076 -0.049 -0.060 0.371 -0.026 -0.076 RESID 78 (K): -2.310 0.191 -0.829 -0.018 -0.567 1.006 RESID 79 (N): 1.780 0.187 -1.322 -1.081 -0.760 -0.517 RESID 80 (L): 2.043 -0.075 0.576 0.670 -0.952 -0.238 RESID 81 (A): -2.433 -0.072 -1.484 0.187 -0.707 0.664 RESID 82 (A): -1.198 0.228 1.284 0.925 -0.532 -0.491 RESID 83 (R): -1.037 0.263 1.513 0.516 2.274 0.578 RESID 84 (I): 0.992 -0.264 -0.416 0.680 0.272 0.021 RESID 85 (D): 0.790 0.169 1.813 0.258 -1.364 0.371 RESID 86 (E): 1.481 -0.021 0.618 0.098 -0.210 0.115 RESID 87 (L): 3.726 -0.080 1.098 1.375 -0.079 0.373 RESID 88 (V): 2.580 -0.122 1.502 0.338 0.793 0.794 RESID 89 (A): 0.822 0.106 1.080 -0.496 -0.176 -0.013 RESID 90 (A): 0.114 0.243 0.062 -0.704 0.297 -0.092 RESID 91 (K): -1.163 0.081 0.052 0.203 -0.089 -0.095 RESID 92 (G): 1.707 ----- 0.489 1.272 ----- 0.320 RESID 93 (A): 2.224 0.462 0.939 0.063 1.509 0.537 RESID 94 (L): 3.280 0.442 0.741 -0.703 1.012 0.197 RESID 95 (E): 2.322 -0.027 0.572 0.119 0.129 -0.445 RESID 96 (H): 1.408 ----- ----- 0.630 1.152 0.541 DATA CS_STAT_INFO N RMS: 2.532 ppm Count: 91 Average Difference: 0.165 +/- 2.541 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 98 Average Difference: -0.015 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 1.296 ppm Count: 89 Average Difference: -0.154 +/- 1.294 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 95 Average Difference: -0.209 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 91 Average Difference: -0.193 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 91 Average Difference: -0.191 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.595 -0.015 RESID 2 (T): C 174.500 174.500 173.187 1.313 RESID 2 (T): CA 61.700 61.700 61.991 -0.291 RESID 2 (T): CB 70.400 70.400 69.963 0.437 RESID 3 (S): N 120.600 120.600 121.736 -1.136 RESID 3 (S): HA 4.770 4.770 4.946 -0.176 RESID 3 (S): C 175.100 175.100 175.562 -0.462 RESID 3 (S): CA 58.300 58.300 56.892 1.408 RESID 3 (S): CB 65.000 65.000 66.145 -1.145 RESID 3 (S): H 9.090 9.090 8.511 0.579 RESID 4 (T): N 120.500 120.500 118.478 2.022 RESID 4 (T): HA 4.230 4.230 4.461 -0.231 RESID 4 (T): C 176.200 176.200 176.778 -0.578 RESID 4 (T): CA 67.700 67.700 66.936 0.764 RESID 4 (T): CB 67.500 67.500 68.894 -1.394 RESID 4 (T): H 8.890 8.890 8.932 -0.042 RESID 5 (F): N 121.100 121.100 122.144 -1.044 RESID 5 (F): HA 3.800 3.800 4.244 -0.444 RESID 5 (F): CA 62.700 62.700 61.185 1.515 RESID 5 (F): CB 38.700 38.700 39.033 -0.333 RESID 5 (F): H 9.110 9.110 8.141 0.969 RESID 6 (D): N 119.800 119.800 118.795 1.005 RESID 6 (D): HA 3.840 3.840 4.155 -0.315 RESID 6 (D): C 179.200 179.200 178.475 0.725 RESID 6 (D): CA 57.900 57.900 57.794 0.106 RESID 6 (D): CB 40.900 40.900 40.629 0.271 RESID 6 (D): H 8.120 8.120 7.828 0.292 RESID 7 (R): N 119.200 119.200 119.244 -0.044 RESID 7 (R): HA 4.070 4.070 4.085 -0.015 RESID 7 (R): C 179.400 179.400 178.845 0.555 RESID 7 (R): CA 59.300 59.300 58.079 1.221 RESID 7 (R): CB 31.100 31.100 29.733 1.367 RESID 7 (R): H 8.020 8.020 7.807 0.213 RESID 8 (V): N 120.600 120.600 119.954 0.646 RESID 8 (V): HA 3.510 3.510 3.712 -0.202 RESID 8 (V): C 176.800 176.800 177.870 -1.070 RESID 8 (V): CA 67.000 67.000 66.676 0.324 RESID 8 (V): CB 31.600 31.600 31.277 0.323 RESID 8 (V): H 8.520 8.520 8.230 0.290 RESID 9 (A): N 122.800 122.800 121.300 1.500 RESID 9 (A): HA 3.670 3.670 3.871 -0.201 RESID 9 (A): C 179.000 179.000 179.465 -0.465 RESID 9 (A): CA 55.800 55.800 55.468 0.332 RESID 9 (A): CB 17.200 17.200 17.694 -0.494 RESID 9 (A): H 8.920 8.920 8.219 0.701 RESID 10 (T): N 114.300 114.300 116.171 -1.871 RESID 10 (T): HA 3.800 3.800 3.954 -0.154 RESID 10 (T): C 175.500 175.500 176.585 -1.085 RESID 10 (T): CA 67.400 67.400 67.795 -0.395 RESID 10 (T): CB 68.900 68.900 68.552 0.348 RESID 10 (T): H 7.790 7.790 7.652 0.138 RESID 11 (I): N 122.100 122.100 122.345 -0.245 RESID 11 (I): HA 3.880 3.880 3.631 0.249 RESID 11 (I): C 179.700 179.700 177.923 1.777 RESID 11 (I): CA 65.500 65.500 65.741 -0.241 RESID 11 (I): CB 38.600 38.600 37.770 0.830 RESID 11 (I): H 7.760 7.760 8.025 -0.265 RESID 12 (I): N 123.100 123.100 119.468 3.632 RESID 12 (I): HA 3.410 3.410 3.669 -0.259 RESID 12 (I): C 176.800 176.800 177.893 -1.093 RESID 12 (I): CA 67.000 67.000 65.303 1.697 RESID 12 (I): CB 37.900 37.900 37.579 0.321 RESID 12 (I): H 8.750 8.750 8.022 0.728 RESID 13 (A): N 122.600 122.600 123.058 -0.458 RESID 13 (A): HA 4.280 4.280 4.236 0.044 RESID 13 (A): C 180.700 180.700 179.512 1.188 RESID 13 (A): CA 55.700 55.700 55.037 0.663 RESID 13 (A): CB 18.600 18.600 18.373 0.227 RESID 13 (A): H 8.430 8.430 7.937 0.493 RESID 14 (E): N 114.500 114.500 116.527 -2.027 RESID 14 (E): HA 4.190 4.190 4.098 0.092 RESID 14 (E): C 179.100 179.100 178.956 0.144 RESID 14 (E): CA 58.400 58.400 58.339 0.061 RESID 14 (E): CB 30.000 30.000 29.832 0.168 RESID 14 (E): H 8.290 8.290 8.042 0.248 RESID 15 (T): N 115.500 115.500 114.735 0.765 RESID 15 (T): HA 4.080 4.080 4.160 -0.080 RESID 15 (T): C 176.200 176.200 175.614 0.586 RESID 15 (T): CA 66.500 66.500 66.135 0.365 RESID 15 (T): CB 69.400 69.400 69.390 0.010 RESID 15 (T): H 8.390 8.390 8.328 0.062 RESID 16 (C): N 116.000 116.000 117.685 -1.685 RESID 16 (C): HA 4.570 4.570 4.677 -0.107 RESID 16 (C): C 173.700 173.700 173.695 0.005 RESID 16 (C): CA 59.200 59.200 58.853 0.347 RESID 16 (C): CB 29.600 29.600 29.116 0.484 RESID 16 (C): H 8.130 8.130 7.928 0.202 RESID 17 (D): N 119.900 119.900 120.177 -0.277 RESID 17 (D): HA 4.410 4.410 4.438 -0.028 RESID 17 (D): C 174.700 174.700 174.808 -0.108 RESID 17 (D): CA 55.200 55.200 55.032 0.168 RESID 17 (D): CB 38.900 38.900 39.692 -0.792 RESID 17 (D): H 7.740 7.740 7.891 -0.151 RESID 18 (I): N 119.100 119.100 119.320 -0.220 RESID 18 (I): HA 4.590 4.590 4.546 0.044 RESID 18 (I): C 179.400 179.400 174.160 5.240 RESID 18 (I): CA 57.800 57.800 57.040 0.760 RESID 18 (I): CB 42.000 42.000 37.942 4.058 RESID 18 (I): H 7.410 7.410 7.506 -0.096 RESID 19 (P): HA 4.370 4.370 4.453 -0.083 RESID 19 (P): CA 63.100 63.100 63.399 -0.299 RESID 19 (P): CB 32.100 32.100 32.185 -0.085 RESID 20 (R): N 129.100 129.100 126.444 2.656 RESID 20 (R): HA 3.860 3.860 3.955 -0.095 RESID 20 (R): C 178.500 178.500 177.440 1.060 RESID 20 (R): CA 58.800 58.800 58.865 -0.065 RESID 20 (R): CB 29.500 29.500 29.770 -0.270 RESID 20 (R): H 9.150 9.150 8.811 0.339 RESID 21 (E): N 117.300 117.300 116.380 0.920 RESID 21 (E): HA 4.300 4.300 4.186 0.114 RESID 21 (E): C 177.200 177.200 177.483 -0.283 RESID 21 (E): CA 58.600 58.600 58.406 0.195 RESID 21 (E): CB 28.500 28.500 29.148 -0.648 RESID 21 (E): H 9.820 9.820 8.667 1.153 RESID 22 (T): N 110.200 110.200 110.122 0.078 RESID 22 (T): HA 4.340 4.340 4.283 0.057 RESID 22 (T): C 173.000 173.000 174.215 -1.215 RESID 22 (T): CA 62.300 62.300 63.367 -1.067 RESID 22 (T): CB 70.000 70.000 69.726 0.274 RESID 22 (T): H 7.780 7.780 7.762 0.018 RESID 23 (I): N 122.600 122.600 123.483 -0.883 RESID 23 (I): HA 4.000 4.000 4.090 -0.090 RESID 23 (I): C 174.700 174.700 175.417 -0.717 RESID 23 (I): CA 62.600 62.600 61.516 1.084 RESID 23 (I): CB 38.500 38.500 36.186 2.314 RESID 23 (I): H 7.590 7.590 7.166 0.424 RESID 24 (T): N 118.600 118.600 120.110 -1.510 RESID 24 (T): HA 5.290 5.290 5.110 0.180 RESID 24 (T): CA 59.000 59.000 58.917 0.083 RESID 24 (T): CB 69.800 69.800 69.934 -0.134 RESID 24 (T): H 8.580 8.580 8.178 0.402 RESID 25 (P): HA 3.770 3.770 3.977 -0.207 RESID 25 (P): C 176.200 176.200 177.518 -1.318 RESID 25 (P): CA 64.900 64.900 65.248 -0.348 RESID 25 (P): CB 31.800 31.800 31.507 0.293 RESID 26 (E): N 110.900 110.900 113.425 -2.525 RESID 26 (E): HA 4.170 4.170 4.365 -0.195 RESID 26 (E): C 176.900 176.900 176.365 0.535 RESID 26 (E): CA 56.300 56.300 56.020 0.280 RESID 26 (E): CB 29.500 29.500 29.151 0.349 RESID 26 (E): H 7.380 7.380 8.577 -1.197 RESID 27 (S): N 118.100 118.100 117.006 1.094 RESID 27 (S): HA 4.300 4.300 4.521 -0.221 RESID 27 (S): C 172.100 172.100 173.201 -1.101 RESID 27 (S): CA 61.000 61.000 58.818 2.182 RESID 27 (S): CB 64.200 64.200 64.115 0.084 RESID 27 (S): H 8.040 8.040 7.839 0.201 RESID 28 (H): N 128.200 128.200 126.378 1.822 RESID 28 (H): HA 4.740 4.740 4.954 -0.214 RESID 28 (H): C 178.200 178.200 175.952 2.248 RESID 28 (H): CA 56.300 56.300 56.416 -0.116 RESID 28 (H): CB 32.600 32.600 31.210 1.389 RESID 28 (H): H 10.680 10.680 9.002 1.678 RESID 29 (A): N 130.100 130.100 131.752 -1.652 RESID 29 (A): HA 3.950 3.950 4.069 -0.119 RESID 29 (A): C 175.700 175.700 178.464 -2.764 RESID 29 (A): CA 55.900 55.900 55.680 0.220 RESID 29 (A): CB 18.800 18.800 18.947 -0.147 RESID 29 (A): H 9.270 9.270 8.834 0.436 RESID 30 (I): N 113.300 113.300 116.136 -2.836 RESID 30 (I): HA 4.210 4.210 4.272 -0.062 RESID 30 (I): C 177.200 177.200 177.907 -0.707 RESID 30 (I): CA 62.900 62.900 63.855 -0.955 RESID 30 (I): CB 39.100 39.100 38.455 0.645 RESID 30 (I): H 8.540 8.540 7.655 0.885 RESID 31 (D): N 120.600 120.600 119.769 0.831 RESID 31 (D): HA 4.180 4.180 4.423 -0.243 RESID 31 (D): CA 57.500 57.500 57.092 0.409 RESID 31 (D): CB 40.000 40.000 41.081 -1.081 RESID 31 (D): H 8.480 8.480 8.381 0.099 RESID 32 (D): N 114.200 114.200 119.207 -5.007 RESID 32 (D): HA 5.060 5.060 4.600 0.460 RESID 32 (D): C 177.500 177.500 178.382 -0.882 RESID 32 (D): CA 56.000 56.000 56.212 -0.212 RESID 32 (D): CB 42.200 42.200 41.801 0.399 RESID 32 (D): H 8.450 8.450 7.980 0.470 RESID 33 (L): N 114.000 114.000 118.435 -4.435 RESID 33 (L): HA 4.470 4.470 4.284 0.186 RESID 33 (L): C 177.400 177.400 177.470 -0.070 RESID 33 (L): CA 54.900 54.900 55.740 -0.840 RESID 33 (L): CB 41.200 41.200 42.627 -1.427 RESID 33 (L): H 7.230 7.230 8.011 -0.781 RESID 34 (G): N 107.000 107.000 106.603 0.397 RESID 34 (G): C 174.500 174.500 174.285 0.215 RESID 34 (G): CA 46.900 46.900 45.169 1.731 RESID 34 (G): H 7.330 7.330 8.126 -0.796 RESID 35 (I): N 120.700 120.700 120.672 0.028 RESID 35 (I): HA 4.110 4.110 4.311 -0.201 RESID 35 (I): C 175.300 175.300 174.853 0.447 RESID 35 (I): CA 62.000 62.000 60.369 1.631 RESID 35 (I): CB 37.900 37.900 39.654 -1.754 RESID 35 (I): H 7.820 7.820 7.842 -0.022 RESID 36 (D): N 126.800 126.800 127.410 -0.610 RESID 36 (D): HA 4.840 4.840 4.778 0.062 RESID 36 (D): C 177.100 177.100 177.076 0.024 RESID 36 (D): CA 52.600 52.600 53.755 -1.155 RESID 36 (D): CB 42.500 42.500 43.259 -0.759 RESID 36 (D): H 8.780 8.780 8.526 0.254 RESID 37 (S): N 114.000 114.000 115.970 -1.970 RESID 37 (S): HA 4.170 4.170 4.255 -0.085 RESID 37 (S): C 175.700 175.700 177.020 -1.320 RESID 37 (S): CA 60.700 60.700 61.672 -0.972 RESID 37 (S): CB 65.800 65.800 62.551 3.249 RESID 37 (S): H 8.750 8.750 8.475 0.275 RESID 38 (L): N 123.200 123.200 121.075 2.125 RESID 38 (L): HA 4.220 4.220 4.003 0.217 RESID 38 (L): C 180.200 180.200 179.115 1.085 RESID 38 (L): CA 57.800 57.800 57.792 0.008 RESID 38 (L): CB 41.000 41.000 41.495 -0.495 RESID 38 (L): H 8.030 8.030 8.202 -0.172 RESID 39 (D): N 121.500 121.500 118.264 3.236 RESID 39 (D): HA 4.440 4.440 4.628 -0.188 RESID 39 (D): C 179.000 179.000 178.321 0.679 RESID 39 (D): CA 57.200 57.200 57.120 0.080 RESID 39 (D): CB 41.200 41.200 41.047 0.153 RESID 39 (D): H 8.390 8.390 7.834 0.556 RESID 40 (F): N 118.900 118.900 121.590 -2.690 RESID 40 (F): HA 4.050 4.050 4.363 -0.313 RESID 40 (F): C 177.500 177.500 176.795 0.705 RESID 40 (F): CA 61.800 61.800 60.695 1.105 RESID 40 (F): CB 38.400 38.400 39.477 -1.077 RESID 40 (F): H 8.640 8.640 8.180 0.460 RESID 41 (L): N 118.800 118.800 119.319 -0.519 RESID 41 (L): HA 3.980 3.980 3.816 0.164 RESID 41 (L): C 179.300 179.300 178.510 0.790 RESID 41 (L): CA 58.400 58.400 58.141 0.259 RESID 41 (L): CB 41.000 41.000 41.353 -0.353 RESID 41 (L): H 7.660 7.660 8.508 -0.848 RESID 42 (D): N 119.700 119.700 120.267 -0.567 RESID 42 (D): HA 4.590 4.590 4.461 0.129 RESID 42 (D): C 179.800 179.800 178.866 0.934 RESID 42 (D): CA 57.600 57.600 57.465 0.135 RESID 42 (D): CB 40.300 40.300 40.919 -0.619 RESID 42 (D): H 7.320 7.320 7.990 -0.670 RESID 43 (I): N 122.700 122.700 119.555 3.145 RESID 43 (I): HA 3.520 3.520 3.734 -0.214 RESID 43 (I): C 177.100 177.100 177.888 -0.788 RESID 43 (I): CA 65.200 65.200 64.954 0.246 RESID 43 (I): CB 37.900 37.900 37.660 0.240 RESID 43 (I): H 8.090 8.090 7.934 0.156 RESID 44 (A): N 122.600 122.600 122.248 0.352 RESID 44 (A): HA 3.860 3.860 3.956 -0.096 RESID 44 (A): C 178.500 178.500 179.720 -1.220 RESID 44 (A): CA 55.700 55.700 54.697 1.004 RESID 44 (A): CB 18.300 18.300 17.798 0.502 RESID 44 (A): H 8.830 8.830 7.584 1.246 RESID 45 (F): N 117.300 117.300 118.969 -1.669 RESID 45 (F): HA 4.500 4.500 4.156 0.344 RESID 45 (F): C 178.300 178.300 177.230 1.070 RESID 45 (F): CA 60.600 60.600 61.785 -1.185 RESID 45 (F): CB 38.700 38.700 38.855 -0.155 RESID 45 (F): H 8.090 8.090 8.251 -0.161 RESID 46 (A): N 121.600 121.600 123.097 -1.497 RESID 46 (A): HA 4.170 4.170 4.112 0.058 RESID 46 (A): C 181.400 181.400 179.759 1.641 RESID 46 (A): CA 55.000 55.000 55.149 -0.149 RESID 46 (A): CB 19.200 19.200 18.099 1.101 RESID 46 (A): H 7.780 7.780 7.879 -0.099 RESID 47 (I): N 122.900 122.900 118.637 4.263 RESID 47 (I): HA 3.780 3.780 3.811 -0.031 RESID 47 (I): C 177.000 177.000 177.451 -0.451 RESID 47 (I): CA 66.000 66.000 65.721 0.279 RESID 47 (I): CB 38.000 38.000 37.642 0.358 RESID 47 (I): H 8.960 8.960 8.192 0.768 RESID 48 (D): N 123.900 123.900 120.700 3.200 RESID 48 (D): HA 4.370 4.370 4.221 0.149 RESID 48 (D): C 180.200 180.200 178.475 1.725 RESID 48 (D): CA 57.700 57.700 58.107 -0.407 RESID 48 (D): CB 40.300 40.300 40.810 -0.510 RESID 48 (D): H 8.950 8.950 7.957 0.993 RESID 49 (K): N 117.500 117.500 117.976 -0.476 RESID 49 (K): HA 4.020 4.020 4.122 -0.102 RESID 49 (K): C 178.800 178.800 179.340 -0.540 RESID 49 (K): CA 58.600 58.600 58.700 -0.100 RESID 49 (K): CB 32.600 32.600 32.549 0.051 RESID 49 (K): H 7.590 7.590 7.721 -0.131 RESID 50 (A): N 121.100 121.100 122.545 -1.445 RESID 50 (A): HA 4.030 4.030 4.107 -0.077 RESID 50 (A): C 179.400 179.400 179.353 0.047 RESID 50 (A): CA 54.600 54.600 54.612 -0.013 RESID 50 (A): CB 19.100 19.100 18.555 0.545 RESID 50 (A): H 8.180 8.180 7.583 0.597 RESID 51 (F): N 111.600 111.600 114.453 -2.853 RESID 51 (F): HA 4.540 4.540 4.556 -0.016 RESID 51 (F): C 176.200 176.200 175.630 0.570 RESID 51 (F): CA 58.400 58.400 58.164 0.236 RESID 51 (F): CB 40.500 40.500 39.006 1.494 RESID 51 (F): H 8.620 8.620 8.080 0.540 RESID 52 (G): N 112.100 112.100 107.977 4.123 RESID 52 (G): C 174.900 174.900 174.335 0.565 RESID 52 (G): CA 47.500 47.500 45.810 1.690 RESID 52 (G): H 8.140 8.140 7.558 0.582 RESID 53 (I): N 111.000 111.000 114.057 -3.057 RESID 53 (I): HA 4.670 4.670 4.507 0.163 RESID 53 (I): C 173.500 173.500 174.542 -1.042 RESID 53 (I): CA 58.600 58.600 58.741 -0.141 RESID 53 (I): CB 42.900 42.900 39.748 3.152 RESID 53 (I): H 7.520 7.520 7.593 -0.073 RESID 54 (K): N 119.600 119.600 120.966 -1.366 RESID 54 (K): HA 4.610 4.610 4.632 -0.022 RESID 54 (K): C 175.900 175.900 175.424 0.476 RESID 54 (K): CA 53.300 53.300 54.442 -1.142 RESID 54 (K): CB 33.000 33.000 33.731 -0.731 RESID 54 (K): H 7.940 7.940 8.194 -0.254 RESID 55 (L): N 130.800 130.800 127.248 3.552 RESID 55 (L): HA 3.850 3.850 4.380 -0.530 RESID 55 (L): CA 53.300 53.300 51.959 1.341 RESID 55 (L): CB 42.000 42.000 41.598 0.402 RESID 55 (L): H 10.700 10.700 8.048 2.652 RESID 56 (P): HA 4.600 4.600 4.179 0.421 RESID 56 (P): C 174.600 174.600 176.025 -1.425 RESID 56 (P): CA 61.500 61.500 62.018 -0.518 RESID 56 (P): CB 27.500 27.500 30.001 -2.501 RESID 57 (L): N 121.300 121.300 122.023 -0.723 RESID 57 (L): HA 3.410 3.410 3.440 -0.030 RESID 57 (L): C 179.100 179.100 177.831 1.269 RESID 57 (L): CA 58.200 58.200 57.842 0.358 RESID 57 (L): CB 42.100 42.100 41.570 0.530 RESID 57 (L): H 7.490 7.490 7.468 0.022 RESID 58 (E): N 119.200 119.200 118.534 0.666 RESID 58 (E): HA 3.980 3.980 3.933 0.047 RESID 58 (E): C 178.500 178.500 178.685 -0.185 RESID 58 (E): CA 59.900 59.900 59.776 0.124 RESID 58 (E): CB 28.700 28.700 28.865 -0.165 RESID 58 (E): H 8.860 8.860 8.519 0.341 RESID 59 (K): N 122.100 122.100 120.507 1.593 RESID 59 (K): HA 4.100 4.100 4.014 0.086 RESID 59 (K): C 178.700 178.700 178.836 -0.136 RESID 59 (K): CA 58.900 58.900 59.260 -0.360 RESID 59 (K): CB 32.200 32.200 32.022 0.178 RESID 59 (K): H 7.420 7.420 7.900 -0.480 RESID 60 (W): N 120.000 120.000 118.008 1.992 RESID 60 (W): HA 4.200 4.200 4.353 -0.153 RESID 60 (W): C 178.300 178.300 179.502 -1.202 RESID 60 (W): CA 57.700 57.700 57.710 -0.010 RESID 60 (W): CB 28.600 28.600 27.713 0.887 RESID 60 (W): H 8.140 8.140 7.938 0.202 RESID 61 (T): N 113.200 113.200 116.059 -2.859 RESID 61 (T): HA 3.870 3.870 4.265 -0.395 RESID 61 (T): C 176.300 176.300 177.276 -0.976 RESID 61 (T): CA 67.100 67.100 67.511 -0.411 RESID 61 (T): CB 68.900 68.900 68.594 0.306 RESID 61 (T): H 8.390 8.390 8.325 0.065 RESID 62 (Q): N 122.300 122.300 120.511 1.789 RESID 62 (Q): HA 4.040 4.040 4.165 -0.125 RESID 62 (Q): C 177.900 177.900 178.455 -0.555 RESID 62 (Q): CA 59.000 59.000 59.021 -0.021 RESID 62 (Q): CB 28.100 28.100 28.666 -0.566 RESID 62 (Q): H 7.810 7.810 7.736 0.074 RESID 63 (E): N 119.000 119.000 121.076 -2.076 RESID 63 (E): HA 4.070 4.070 4.104 -0.034 RESID 63 (E): C 180.000 180.000 179.477 0.523 RESID 63 (E): CA 60.200 60.200 59.479 0.721 RESID 63 (E): CB 30.400 30.400 29.690 0.710 RESID 63 (E): H 8.410 8.410 8.218 0.192 RESID 64 (V): N 119.600 119.600 120.075 -0.475 RESID 64 (V): HA 4.120 4.120 3.852 0.268 RESID 64 (V): C 180.600 180.600 178.523 2.077 RESID 64 (V): CA 65.400 65.400 66.501 -1.101 RESID 64 (V): CB 31.900 31.900 31.832 0.068 RESID 64 (V): H 8.170 8.170 8.041 0.129 RESID 65 (N): N 121.700 121.700 118.289 3.411 RESID 65 (N): HA 4.510 4.510 4.531 -0.021 RESID 65 (N): C 177.300 177.300 176.534 0.766 RESID 65 (N): CA 56.300 56.300 55.792 0.508 RESID 65 (N): CB 38.100 38.100 38.523 -0.423 RESID 65 (N): H 8.550 8.550 8.039 0.511 RESID 66 (D): N 118.000 118.000 117.788 0.212 RESID 66 (D): HA 4.770 4.770 4.796 -0.026 RESID 66 (D): C 177.000 177.000 176.396 0.604 RESID 66 (D): CA 54.800 54.800 53.622 1.178 RESID 66 (D): CB 41.300 41.300 41.381 -0.081 RESID 66 (D): H 8.470 8.470 7.954 0.516 RESID 67 (G): N 108.600 108.600 107.988 0.612 RESID 67 (G): C 174.800 174.800 175.715 -0.915 RESID 67 (G): CA 46.000 46.000 46.444 -0.444 RESID 67 (G): H 8.100 8.100 7.721 0.379 RESID 68 (K): N 118.900 118.900 118.858 0.042 RESID 68 (K): HA 4.310 4.310 4.206 0.104 RESID 68 (K): C 175.100 175.100 176.652 -1.552 RESID 68 (K): CA 56.400 56.400 56.880 -0.480 RESID 68 (K): CB 33.500 33.500 32.995 0.505 RESID 68 (K): H 8.400 8.400 8.105 0.295 RESID 69 (A): N 120.400 120.400 121.475 -1.075 RESID 69 (A): HA 4.630 4.630 4.644 -0.014 RESID 69 (A): C 175.900 175.900 175.958 -0.058 RESID 69 (A): CA 50.500 50.500 51.403 -0.903 RESID 69 (A): CB 24.000 24.000 21.205 2.795 RESID 69 (A): H 7.490 7.490 7.591 -0.101 RESID 70 (T): N 109.700 109.700 115.236 -5.536 RESID 70 (T): HA 4.750 4.750 4.535 0.215 RESID 70 (T): C 175.600 175.600 176.323 -0.723 RESID 70 (T): CA 59.600 59.600 61.609 -2.009 RESID 70 (T): CB 70.700 70.700 70.120 0.580 RESID 70 (T): H 7.930 7.930 8.220 -0.290 RESID 71 (T): N 111.300 111.300 117.579 -6.279 RESID 71 (T): HA 4.110 4.110 4.138 -0.028 RESID 71 (T): C 177.500 177.500 176.300 1.200 RESID 71 (T): CA 65.100 65.100 66.525 -1.425 RESID 71 (T): CB 68.900 68.900 68.638 0.262 RESID 71 (T): H 9.030 9.030 8.702 0.328 RESID 72 (E): N 122.300 122.300 120.814 1.486 RESID 72 (E): HA 3.860 3.860 4.066 -0.206 RESID 72 (E): C 177.500 177.500 179.114 -1.614 RESID 72 (E): CA 59.900 59.900 59.227 0.673 RESID 72 (E): CB 29.000 29.000 28.425 0.575 RESID 72 (E): H 8.830 8.830 8.976 -0.146 RESID 73 (Q): N 116.900 116.900 118.746 -1.846 RESID 73 (Q): HA 3.630 3.630 3.788 -0.158 RESID 73 (Q): C 174.000 174.000 177.581 -3.581 RESID 73 (Q): CA 58.000 58.000 58.287 -0.287 RESID 73 (Q): CB 28.600 28.600 28.625 -0.025 RESID 73 (Q): H 7.280 7.280 7.550 -0.270 RESID 74 (Y): N 112.700 112.700 113.615 -0.915 RESID 74 (Y): HA 4.080 4.080 4.141 -0.061 RESID 74 (Y): C 173.900 173.900 176.216 -2.316 RESID 74 (Y): CA 56.800 56.800 58.179 -1.379 RESID 74 (Y): CB 40.300 40.300 39.757 0.543 RESID 74 (Y): H 6.310 6.310 7.329 -1.019 RESID 75 (F): N 108.000 108.000 116.058 -8.058 RESID 75 (F): HA 4.660 4.660 4.600 0.060 RESID 75 (F): C 177.900 177.900 173.877 4.023 RESID 75 (F): CA 57.400 57.400 56.759 0.641 RESID 75 (F): CB 39.700 39.700 39.386 0.314 RESID 75 (F): H 7.760 7.760 7.678 0.082 RESID 76 (V): N 120.700 120.700 120.475 0.225 RESID 76 (V): HA 4.770 4.770 4.487 0.283 RESID 76 (V): C 180.000 180.000 176.842 3.158 RESID 76 (V): CA 62.900 62.900 61.060 1.839 RESID 76 (V): CB 31.200 31.200 32.557 -1.357 RESID 76 (V): H 7.010 7.010 7.716 -0.706 RESID 77 (L): N 131.600 131.600 128.539 3.061 RESID 77 (L): HA 4.030 4.030 4.064 -0.034 RESID 77 (L): C 179.000 179.000 179.161 -0.161 RESID 77 (L): CA 59.100 59.100 58.982 0.118 RESID 77 (L): CB 41.000 41.000 41.204 -0.204 RESID 77 (L): H 8.860 8.860 8.882 -0.022 RESID 78 (K): N 116.700 116.700 118.598 -1.898 RESID 78 (K): HA 4.210 4.210 4.044 0.166 RESID 78 (K): C 178.000 178.000 178.773 -0.773 RESID 78 (K): CA 59.100 59.100 59.216 -0.116 RESID 78 (K): CB 31.100 31.100 31.709 -0.609 RESID 78 (K): H 9.540 9.540 8.047 1.493 RESID 79 (N): N 121.500 121.500 119.930 1.570 RESID 79 (N): HA 4.650 4.650 4.430 0.220 RESID 79 (N): C 176.200 176.200 177.483 -1.283 RESID 79 (N): CA 54.600 54.600 55.624 -1.024 RESID 79 (N): CB 37.200 37.200 37.881 -0.681 RESID 79 (N): H 7.340 7.340 7.729 -0.389 RESID 80 (L): N 124.300 124.300 121.845 2.455 RESID 80 (L): HA 4.030 4.030 4.022 0.008 RESID 80 (L): C 178.700 178.700 178.121 0.579 RESID 80 (L): CA 58.800 58.800 58.232 0.568 RESID 80 (L): CB 40.800 40.800 41.717 -0.917 RESID 80 (L): H 8.260 8.260 8.613 -0.353 RESID 81 (A): N 118.100 118.100 120.466 -2.366 RESID 81 (A): HA 3.870 3.870 3.914 -0.044 RESID 81 (A): C 177.600 177.600 179.090 -1.490 RESID 81 (A): CA 55.200 55.200 55.043 0.157 RESID 81 (A): CB 17.300 17.300 18.029 -0.729 RESID 81 (A): H 8.580 8.580 7.938 0.642 RESID 82 (A): N 119.800 119.800 121.105 -1.305 RESID 82 (A): HA 4.210 4.210 4.044 0.166 RESID 82 (A): C 180.700 180.700 179.752 0.948 RESID 82 (A): CA 55.400 55.400 54.881 0.519 RESID 82 (A): CB 17.900 17.900 18.218 -0.318 RESID 82 (A): H 7.230 7.230 7.651 -0.421 RESID 83 (R): N 118.300 118.300 118.844 -0.544 RESID 83 (R): HA 4.340 4.340 4.228 0.112 RESID 83 (R): C 180.500 180.500 179.327 1.173 RESID 83 (R): CA 58.500 58.500 58.188 0.312 RESID 83 (R): CB 31.900 31.900 29.459 2.441 RESID 83 (R): H 8.510 8.510 7.900 0.610 RESID 84 (I): N 121.300 121.300 120.003 1.297 RESID 84 (I): HA 3.380 3.380 3.669 -0.289 RESID 84 (I): C 177.300 177.300 177.762 -0.462 RESID 84 (I): CA 66.200 66.200 65.368 0.832 RESID 84 (I): CB 37.700 37.700 37.422 0.278 RESID 84 (I): H 8.340 8.340 8.153 0.187 RESID 85 (D): N 120.200 120.200 119.886 0.314 RESID 85 (D): HA 4.410 4.410 4.277 0.133 RESID 85 (D): C 180.200 180.200 178.670 1.530 RESID 85 (D): CA 58.000 58.000 57.277 0.723 RESID 85 (D): CB 39.500 39.500 40.889 -1.389 RESID 85 (D): H 8.330 8.330 8.017 0.313 RESID 86 (E): N 121.100 121.100 119.304 1.796 RESID 86 (E): HA 4.120 4.120 4.079 0.041 RESID 86 (E): C 179.800 179.800 179.166 0.634 RESID 86 (E): CA 59.300 59.300 59.203 0.097 RESID 86 (E): CB 29.500 29.500 29.700 -0.200 RESID 86 (E): H 8.060 8.060 8.140 -0.080 RESID 87 (L): N 122.700 122.700 119.369 3.331 RESID 87 (L): HA 4.200 4.200 4.173 0.027 RESID 87 (L): C 180.500 180.500 178.836 1.664 RESID 87 (L): CA 58.200 58.200 57.475 0.725 RESID 87 (L): CB 42.100 42.100 41.727 0.372 RESID 87 (L): H 8.090 8.090 7.318 0.772 RESID 88 (V): N 122.800 122.800 119.322 3.478 RESID 88 (V): HA 3.540 3.540 3.866 -0.326 RESID 88 (V): C 179.200 179.200 178.065 1.135 RESID 88 (V): CA 66.800 66.800 64.943 1.857 RESID 88 (V): CB 32.300 32.300 30.903 1.397 RESID 88 (V): H 9.030 9.030 7.975 1.055 RESID 89 (A): N 122.900 122.900 122.270 0.630 RESID 89 (A): HA 4.220 4.220 4.139 0.081 RESID 89 (A): C 180.000 180.000 179.325 0.675 RESID 89 (A): CA 54.700 54.700 54.937 -0.237 RESID 89 (A): CB 18.000 18.000 18.119 -0.119 RESID 89 (A): H 8.170 8.170 8.078 0.092 RESID 90 (A): N 120.100 120.100 122.028 -1.928 RESID 90 (A): HA 4.270 4.270 4.063 0.207 RESID 90 (A): C 179.200 179.200 179.176 0.024 RESID 90 (A): CA 53.900 53.900 55.056 -1.155 RESID 90 (A): CB 18.500 18.500 18.150 0.350 RESID 90 (A): H 7.820 7.820 7.876 -0.056 RESID 91 (K): N 118.900 118.900 118.267 0.633 RESID 91 (K): HA 4.190 4.190 4.004 0.186 RESID 91 (K): C 178.400 178.400 178.150 0.250 RESID 91 (K): CA 58.500 58.500 58.905 -0.405 RESID 91 (K): CB 32.400 32.400 32.228 0.172 RESID 91 (K): H 7.660 7.660 7.827 -0.167 RESID 92 (G): N 107.200 107.200 105.459 1.741 RESID 92 (G): C 174.700 174.700 175.255 -0.555 RESID 92 (G): CA 46.000 46.000 45.529 0.471 RESID 92 (G): H 8.090 8.090 7.542 0.548 RESID 93 (A): N 123.300 123.300 124.365 -1.065 RESID 93 (A): HA 4.320 4.320 4.303 0.017 RESID 93 (A): C 178.300 178.300 177.676 0.624 RESID 93 (A): CA 53.100 53.100 53.382 -0.282 RESID 93 (A): CB 19.000 19.000 19.948 -0.948 RESID 93 (A): H 7.900 7.900 7.794 0.106 RESID 94 (L): N 119.800 119.800 119.659 0.141 RESID 94 (L): HA 4.290 4.290 4.721 -0.431 RESID 94 (L): C 177.900 177.900 176.558 1.342 RESID 94 (L): CA 55.900 55.900 54.497 1.403 RESID 94 (L): CB 42.300 42.300 40.127 2.173 RESID 94 (L): H 7.940 7.940 7.685 0.255 RESID 95 (E): N 120.100 120.100 121.660 -1.560 RESID 95 (E): HA 4.190 4.190 4.464 -0.274 RESID 95 (E): C 176.500 176.500 176.705 -0.205 RESID 95 (E): CA 56.900 56.900 54.477 2.423 RESID 95 (E): CB 30.200 30.200 31.007 -0.807 RESID 95 (E): H 8.130 8.130 7.888 0.242 RESID 96 (H): N 119.200 119.200 120.115 -0.915 RESID 96 (H): CA 56.300 56.300 57.835 -1.535 RESID 96 (H): CB 30.300 30.300 28.050 2.250 RESID 96 (H): H 8.160 8.160 8.989 -0.829 N HA C CA CB H RESID 3 (S): -1.136 -0.176 -0.462 1.408 -1.145 0.579 RESID 4 (T): 2.022 -0.231 -0.578 0.764 -1.394 -0.042 RESID 5 (F): -1.044 -0.444 ----- 1.515 -0.333 0.969 RESID 6 (D): 1.005 -0.315 0.725 0.106 0.271 0.292 RESID 7 (R): -0.044 -0.015 0.555 1.221 1.367 0.213 RESID 8 (V): 0.646 -0.202 -1.070 0.324 0.323 0.290 RESID 9 (A): 1.500 -0.201 -0.465 0.332 -0.494 0.701 RESID 10 (T): -1.871 -0.154 -1.085 -0.395 0.348 0.138 RESID 11 (I): -0.245 0.249 1.777 -0.241 0.830 -0.265 RESID 12 (I): 3.632 -0.259 -1.093 1.697 0.321 0.728 RESID 13 (A): -0.458 0.044 1.188 0.663 0.227 0.493 RESID 14 (E): -2.027 0.092 0.144 0.061 0.168 0.248 RESID 15 (T): 0.765 -0.080 0.586 0.365 0.010 0.062 RESID 16 (C): -1.685 -0.107 0.005 0.347 0.484 0.202 RESID 17 (D): -0.277 -0.028 -0.108 0.168 -0.792 -0.151 RESID 18 (I): -0.220 0.044 5.240 0.760 4.058 -0.096 RESID 19 (P): ----- -0.083 ----- -0.299 -0.085 ----- RESID 20 (R): 2.656 -0.095 1.060 -0.065 -0.270 0.339 RESID 21 (E): 0.920 0.114 -0.283 0.195 -0.648 1.153 RESID 22 (T): 0.078 0.057 -1.215 -1.067 0.274 0.018 RESID 23 (I): -0.883 -0.090 -0.717 1.084 2.314 0.424 RESID 24 (T): -1.510 0.180 ----- 0.083 -0.134 0.402 RESID 25 (P): ----- -0.207 -1.318 -0.348 0.293 ----- RESID 26 (E): -2.525 -0.195 0.535 0.280 0.349 -1.197 RESID 27 (S): 1.094 -0.221 -1.101 2.182 0.084 0.201 RESID 28 (H): 1.822 -0.214 2.248 -0.116 1.389 1.678 RESID 29 (A): -1.652 -0.119 -2.764 0.220 -0.147 0.436 RESID 30 (I): -2.836 -0.062 -0.707 -0.955 0.645 0.885 RESID 31 (D): 0.831 -0.243 ----- 0.409 -1.081 0.099 RESID 32 (D): -5.007 0.460 -0.882 -0.212 0.399 0.470 RESID 33 (L): -4.435 0.186 -0.070 -0.840 -1.427 -0.781 RESID 34 (G): 0.397 ----- 0.215 1.731 ----- -0.796 RESID 35 (I): 0.028 -0.201 0.447 1.631 -1.754 -0.022 RESID 36 (D): -0.610 0.062 0.024 -1.155 -0.759 0.254 RESID 37 (S): -1.970 -0.085 -1.320 -0.972 3.249 0.275 RESID 38 (L): 2.125 0.217 1.085 0.008 -0.495 -0.172 RESID 39 (D): 3.236 -0.188 0.679 0.080 0.153 0.556 RESID 40 (F): -2.690 -0.313 0.705 1.105 -1.077 0.460 RESID 41 (L): -0.519 0.164 0.790 0.259 -0.353 -0.848 RESID 42 (D): -0.567 0.129 0.934 0.135 -0.619 -0.670 RESID 43 (I): 3.145 -0.214 -0.788 0.246 0.240 0.156 RESID 44 (A): 0.352 -0.096 -1.220 1.004 0.502 1.246 RESID 45 (F): -1.669 0.344 1.070 -1.185 -0.155 -0.161 RESID 46 (A): -1.497 0.058 1.641 -0.149 1.101 -0.099 RESID 47 (I): 4.263 -0.031 -0.451 0.279 0.358 0.768 RESID 48 (D): 3.200 0.149 1.725 -0.407 -0.510 0.993 RESID 49 (K): -0.476 -0.102 -0.540 -0.100 0.051 -0.131 RESID 50 (A): -1.445 -0.077 0.047 -0.013 0.545 0.597 RESID 51 (F): -2.853 -0.016 0.570 0.236 1.494 0.540 RESID 52 (G): 4.123 ----- 0.565 1.690 ----- 0.582 RESID 53 (I): -3.057 0.163 -1.042 -0.141 3.152 -0.073 RESID 54 (K): -1.366 -0.022 0.476 -1.142 -0.731 -0.254 RESID 55 (L): 3.552 -0.530 ----- 1.341 0.402 2.652 RESID 56 (P): ----- 0.421 -1.425 -0.518 -2.501 ----- RESID 57 (L): -0.723 -0.030 1.269 0.358 0.530 0.022 RESID 58 (E): 0.666 0.047 -0.185 0.124 -0.165 0.341 RESID 59 (K): 1.593 0.086 -0.136 -0.360 0.178 -0.480 RESID 60 (W): 1.992 -0.153 -1.202 -0.010 0.887 0.202 RESID 61 (T): -2.859 -0.395 -0.976 -0.411 0.306 0.065 RESID 62 (Q): 1.789 -0.125 -0.555 -0.021 -0.566 0.074 RESID 63 (E): -2.076 -0.034 0.523 0.721 0.710 0.192 RESID 64 (V): -0.475 0.268 2.077 -1.101 0.068 0.129 RESID 65 (N): 3.411 -0.021 0.766 0.508 -0.423 0.511 RESID 66 (D): 0.212 -0.026 0.604 1.178 -0.081 0.516 RESID 67 (G): 0.612 ----- -0.915 -0.444 ----- 0.379 RESID 68 (K): 0.042 0.104 -1.552 -0.480 0.505 0.295 RESID 69 (A): -1.075 -0.014 -0.058 -0.903 2.795 -0.101 RESID 70 (T): -5.536 0.215 -0.723 -2.009 0.580 -0.290 RESID 71 (T): -6.279 -0.028 1.200 -1.425 0.262 0.328 RESID 72 (E): 1.486 -0.206 -1.614 0.673 0.575 -0.146 RESID 73 (Q): -1.846 -0.158 -3.581 -0.287 -0.025 -0.270 RESID 74 (Y): -0.915 -0.061 -2.316 -1.379 0.543 -1.019 RESID 75 (F): -8.058 0.060 4.023 0.641 0.314 0.082 RESID 76 (V): 0.225 0.283 3.158 1.839 -1.357 -0.706 RESID 77 (L): 3.061 -0.034 -0.161 0.118 -0.204 -0.022 RESID 78 (K): -1.898 0.166 -0.773 -0.116 -0.609 1.493 RESID 79 (N): 1.570 0.220 -1.283 -1.024 -0.681 -0.389 RESID 80 (L): 2.455 0.008 0.579 0.568 -0.917 -0.353 RESID 81 (A): -2.366 -0.044 -1.490 0.157 -0.729 0.642 RESID 82 (A): -1.305 0.166 0.948 0.519 -0.318 -0.421 RESID 83 (R): -0.544 0.112 1.173 0.312 2.441 0.610 RESID 84 (I): 1.297 -0.289 -0.462 0.832 0.278 0.187 RESID 85 (D): 0.314 0.133 1.530 0.723 -1.389 0.313 RESID 86 (E): 1.796 0.041 0.634 0.097 -0.200 -0.080 RESID 87 (L): 3.331 0.027 1.664 0.725 0.372 0.772 RESID 88 (V): 3.478 -0.326 1.135 1.857 1.397 1.055 RESID 89 (A): 0.630 0.081 0.675 -0.237 -0.119 0.092 RESID 90 (A): -1.928 0.207 0.024 -1.155 0.350 -0.056 RESID 91 (K): 0.633 0.186 0.250 -0.405 0.172 -0.167 RESID 92 (G): 1.741 ----- -0.555 0.471 ----- 0.548 RESID 93 (A): -1.065 0.017 0.624 -0.282 -0.948 0.106 RESID 94 (L): 0.141 -0.431 1.342 1.403 2.173 0.255 RESID 95 (E): -1.560 -0.274 -0.205 2.423 -0.807 0.242 RESID 96 (H): -0.915 ----- ----- -1.535 2.250 -0.829 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 91 Average Difference: 0.155 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 98 Average Difference: 0.005 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 89 Average Difference: -0.125 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 0.889 ppm Count: 95 Average Difference: -0.168 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 91 Average Difference: -0.188 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 91 Average Difference: -0.203 +/- 0.582 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.030 0.550 RESID 2 (T): C 174.500 174.500 174.172 0.328 RESID 2 (T): CA 61.700 61.700 62.686 -0.986 RESID 2 (T): CB 70.400 70.400 68.457 1.943 RESID 3 (S): N 120.600 120.600 119.689 0.911 RESID 3 (S): HA 4.770 4.770 4.551 0.219 RESID 3 (S): C 175.100 175.100 175.888 -0.788 RESID 3 (S): CA 58.300 58.300 57.669 0.631 RESID 3 (S): CB 65.000 65.000 64.107 0.893 RESID 3 (S): H 9.090 9.090 8.237 0.853 RESID 4 (T): N 120.500 120.500 125.197 -4.697 RESID 4 (T): HA 4.230 4.230 4.342 -0.112 RESID 4 (T): C 176.200 176.200 176.241 -0.041 RESID 4 (T): CA 67.700 67.700 66.127 1.573 RESID 4 (T): CB 67.500 67.500 68.878 -1.378 RESID 4 (T): H 8.890 8.890 9.028 -0.138 RESID 5 (F): N 121.100 121.100 120.937 0.163 RESID 5 (F): HA 3.800 3.800 4.238 -0.438 RESID 5 (F): CA 62.700 62.700 60.800 1.900 RESID 5 (F): CB 38.700 38.700 38.835 -0.135 RESID 5 (F): H 9.110 9.110 8.631 0.479 RESID 6 (D): N 119.800 119.800 119.283 0.517 RESID 6 (D): HA 3.840 3.840 4.046 -0.206 RESID 6 (D): C 179.200 179.200 178.332 0.868 RESID 6 (D): CA 57.900 57.900 57.609 0.291 RESID 6 (D): CB 40.900 40.900 41.004 -0.104 RESID 6 (D): H 8.120 8.120 7.771 0.349 RESID 7 (R): N 119.200 119.200 119.222 -0.022 RESID 7 (R): HA 4.070 4.070 4.015 0.055 RESID 7 (R): C 179.400 179.400 178.948 0.452 RESID 7 (R): CA 59.300 59.300 58.826 0.474 RESID 7 (R): CB 31.100 31.100 29.914 1.186 RESID 7 (R): H 8.020 8.020 8.216 -0.196 RESID 8 (V): N 120.600 120.600 119.724 0.876 RESID 8 (V): HA 3.510 3.510 3.692 -0.182 RESID 8 (V): C 176.800 176.800 177.869 -1.069 RESID 8 (V): CA 67.000 67.000 66.531 0.468 RESID 8 (V): CB 31.600 31.600 31.535 0.065 RESID 8 (V): H 8.520 8.520 8.183 0.337 RESID 9 (A): N 122.800 122.800 121.517 1.283 RESID 9 (A): HA 3.670 3.670 3.862 -0.192 RESID 9 (A): C 179.000 179.000 179.446 -0.446 RESID 9 (A): CA 55.800 55.800 55.395 0.405 RESID 9 (A): CB 17.200 17.200 17.722 -0.522 RESID 9 (A): H 8.920 8.920 8.230 0.690 RESID 10 (T): N 114.300 114.300 115.914 -1.614 RESID 10 (T): HA 3.800 3.800 3.924 -0.124 RESID 10 (T): C 175.500 175.500 176.642 -1.142 RESID 10 (T): CA 67.400 67.400 67.206 0.195 RESID 10 (T): CB 68.900 68.900 68.740 0.160 RESID 10 (T): H 7.790 7.790 7.625 0.165 RESID 11 (I): N 122.100 122.100 122.028 0.072 RESID 11 (I): HA 3.880 3.880 3.611 0.269 RESID 11 (I): C 179.700 179.700 177.947 1.753 RESID 11 (I): CA 65.500 65.500 65.697 -0.197 RESID 11 (I): CB 38.600 38.600 37.787 0.813 RESID 11 (I): H 7.760 7.760 7.928 -0.168 RESID 12 (I): N 123.100 123.100 119.327 3.773 RESID 12 (I): HA 3.410 3.410 3.690 -0.280 RESID 12 (I): C 176.800 176.800 177.805 -1.005 RESID 12 (I): CA 67.000 67.000 65.109 1.891 RESID 12 (I): CB 37.900 37.900 37.528 0.372 RESID 12 (I): H 8.750 8.750 8.052 0.698 RESID 13 (A): N 122.600 122.600 122.579 0.021 RESID 13 (A): HA 4.280 4.280 4.334 -0.054 RESID 13 (A): C 180.700 180.700 180.112 0.588 RESID 13 (A): CA 55.700 55.700 55.077 0.623 RESID 13 (A): CB 18.600 18.600 18.328 0.272 RESID 13 (A): H 8.430 8.430 7.878 0.552 RESID 14 (E): N 114.500 114.500 117.039 -2.539 RESID 14 (E): HA 4.190 4.190 4.226 -0.036 RESID 14 (E): C 179.100 179.100 178.683 0.417 RESID 14 (E): CA 58.400 58.400 58.135 0.265 RESID 14 (E): CB 30.000 30.000 29.514 0.486 RESID 14 (E): H 8.290 8.290 7.870 0.420 RESID 15 (T): N 115.500 115.500 114.549 0.951 RESID 15 (T): HA 4.080 4.080 4.164 -0.084 RESID 15 (T): C 176.200 176.200 175.927 0.273 RESID 15 (T): CA 66.500 66.500 65.478 1.022 RESID 15 (T): CB 69.400 69.400 69.438 -0.038 RESID 15 (T): H 8.390 8.390 8.381 0.009 RESID 16 (C): N 116.000 116.000 117.671 -1.671 RESID 16 (C): HA 4.570 4.570 4.662 -0.092 RESID 16 (C): C 173.700 173.700 173.825 -0.125 RESID 16 (C): CA 59.200 59.200 58.365 0.835 RESID 16 (C): CB 29.600 29.600 28.500 1.100 RESID 16 (C): H 8.130 8.130 8.026 0.104 RESID 17 (D): N 119.900 119.900 120.270 -0.370 RESID 17 (D): HA 4.410 4.410 4.555 -0.145 RESID 17 (D): C 174.700 174.700 174.766 -0.066 RESID 17 (D): CA 55.200 55.200 55.157 0.043 RESID 17 (D): CB 38.900 38.900 39.900 -1.000 RESID 17 (D): H 7.740 7.740 8.068 -0.328 RESID 18 (I): N 119.100 119.100 122.040 -2.940 RESID 18 (I): HA 4.590 4.590 4.621 -0.031 RESID 18 (I): C 179.400 179.400 173.903 5.497 RESID 18 (I): CA 57.800 57.800 56.837 0.963 RESID 18 (I): CB 42.000 42.000 39.069 2.931 RESID 18 (I): H 7.410 7.410 7.593 -0.183 RESID 19 (P): HA 4.370 4.370 4.547 -0.177 RESID 19 (P): CA 63.100 63.100 62.935 0.164 RESID 19 (P): CB 32.100 32.100 32.874 -0.774 RESID 20 (R): N 129.100 129.100 124.648 4.452 RESID 20 (R): HA 3.860 3.860 4.005 -0.145 RESID 20 (R): C 178.500 178.500 178.555 -0.055 RESID 20 (R): CA 58.800 58.800 59.238 -0.438 RESID 20 (R): CB 29.500 29.500 29.874 -0.374 RESID 20 (R): H 9.150 9.150 8.772 0.378 RESID 21 (E): N 117.300 117.300 117.120 0.180 RESID 21 (E): HA 4.300 4.300 4.208 0.092 RESID 21 (E): C 177.200 177.200 177.365 -0.165 RESID 21 (E): CA 58.600 58.600 58.485 0.115 RESID 21 (E): CB 28.500 28.500 29.092 -0.592 RESID 21 (E): H 9.820 9.820 8.887 0.933 RESID 22 (T): N 110.200 110.200 110.027 0.173 RESID 22 (T): HA 4.340 4.340 4.418 -0.078 RESID 22 (T): C 173.000 173.000 173.912 -0.912 RESID 22 (T): CA 62.300 62.300 61.578 0.722 RESID 22 (T): CB 70.000 70.000 69.448 0.552 RESID 22 (T): H 7.780 7.780 7.668 0.112 RESID 23 (I): N 122.600 122.600 125.568 -2.968 RESID 23 (I): HA 4.000 4.000 4.432 -0.432 RESID 23 (I): C 174.700 174.700 174.882 -0.182 RESID 23 (I): CA 62.600 62.600 60.511 2.089 RESID 23 (I): CB 38.500 38.500 37.647 0.853 RESID 23 (I): H 7.590 7.590 7.402 0.188 RESID 24 (T): N 118.600 118.600 117.500 1.100 RESID 24 (T): HA 5.290 5.290 5.028 0.262 RESID 24 (T): CA 59.000 59.000 58.745 0.255 RESID 24 (T): CB 69.800 69.800 69.791 0.009 RESID 24 (T): H 8.580 8.580 8.335 0.245 RESID 25 (P): HA 3.770 3.770 3.748 0.022 RESID 25 (P): C 176.200 176.200 177.208 -1.008 RESID 25 (P): CA 64.900 64.900 64.562 0.338 RESID 25 (P): CB 31.800 31.800 31.282 0.518 RESID 26 (E): N 110.900 110.900 114.063 -3.163 RESID 26 (E): HA 4.170 4.170 4.297 -0.127 RESID 26 (E): C 176.900 176.900 176.182 0.718 RESID 26 (E): CA 56.300 56.300 55.500 0.800 RESID 26 (E): CB 29.500 29.500 28.724 0.777 RESID 26 (E): H 7.380 7.380 8.422 -1.042 RESID 27 (S): N 118.100 118.100 117.668 0.432 RESID 27 (S): HA 4.300 4.300 4.557 -0.257 RESID 27 (S): C 172.100 172.100 173.545 -1.445 RESID 27 (S): CA 61.000 61.000 59.195 1.805 RESID 27 (S): CB 64.200 64.200 64.299 -0.099 RESID 27 (S): H 8.040 8.040 7.488 0.552 RESID 28 (H): N 128.200 128.200 125.258 2.942 RESID 28 (H): HA 4.740 4.740 4.861 -0.121 RESID 28 (H): C 178.200 178.200 175.921 2.279 RESID 28 (H): CA 56.300 56.300 56.132 0.168 RESID 28 (H): CB 32.600 32.600 31.894 0.706 RESID 28 (H): H 10.680 10.680 8.929 1.751 RESID 29 (A): N 130.100 130.100 131.477 -1.377 RESID 29 (A): HA 3.950 3.950 3.985 -0.035 RESID 29 (A): C 175.700 175.700 178.412 -2.712 RESID 29 (A): CA 55.900 55.900 55.851 0.049 RESID 29 (A): CB 18.800 18.800 18.737 0.063 RESID 29 (A): H 9.270 9.270 8.648 0.622 RESID 30 (I): N 113.300 113.300 115.046 -1.746 RESID 30 (I): HA 4.210 4.210 4.546 -0.336 RESID 30 (I): C 177.200 177.200 177.876 -0.676 RESID 30 (I): CA 62.900 62.900 63.363 -0.463 RESID 30 (I): CB 39.100 39.100 39.071 0.029 RESID 30 (I): H 8.540 8.540 8.219 0.321 RESID 31 (D): N 120.600 120.600 119.855 0.745 RESID 31 (D): HA 4.180 4.180 4.404 -0.224 RESID 31 (D): CA 57.500 57.500 56.998 0.502 RESID 31 (D): CB 40.000 40.000 41.142 -1.142 RESID 31 (D): H 8.480 8.480 8.296 0.184 RESID 32 (D): N 114.200 114.200 118.928 -4.728 RESID 32 (D): HA 5.060 5.060 4.698 0.362 RESID 32 (D): C 177.500 177.500 178.318 -0.818 RESID 32 (D): CA 56.000 56.000 55.401 0.599 RESID 32 (D): CB 42.200 42.200 42.246 -0.046 RESID 32 (D): H 8.450 8.450 7.903 0.547 RESID 33 (L): N 114.000 114.000 119.241 -5.241 RESID 33 (L): HA 4.470 4.470 4.241 0.229 RESID 33 (L): C 177.400 177.400 177.183 0.217 RESID 33 (L): CA 54.900 54.900 55.845 -0.945 RESID 33 (L): CB 41.200 41.200 42.541 -1.341 RESID 33 (L): H 7.230 7.230 8.141 -0.911 RESID 34 (G): N 107.000 107.000 106.221 0.779 RESID 34 (G): C 174.500 174.500 174.441 0.059 RESID 34 (G): CA 46.900 46.900 45.136 1.764 RESID 34 (G): H 7.330 7.330 7.851 -0.521 RESID 35 (I): N 120.700 120.700 120.535 0.165 RESID 35 (I): HA 4.110 4.110 4.264 -0.154 RESID 35 (I): C 175.300 175.300 175.301 -0.001 RESID 35 (I): CA 62.000 62.000 60.442 1.558 RESID 35 (I): CB 37.900 37.900 39.303 -1.403 RESID 35 (I): H 7.820 7.820 7.981 -0.161 RESID 36 (D): N 126.800 126.800 127.460 -0.660 RESID 36 (D): HA 4.840 4.840 4.794 0.046 RESID 36 (D): C 177.100 177.100 177.660 -0.560 RESID 36 (D): CA 52.600 52.600 54.643 -2.043 RESID 36 (D): CB 42.500 42.500 42.430 0.070 RESID 36 (D): H 8.780 8.780 8.333 0.447 RESID 37 (S): N 114.000 114.000 116.894 -2.894 RESID 37 (S): HA 4.170 4.170 4.487 -0.317 RESID 37 (S): C 175.700 175.700 176.471 -0.771 RESID 37 (S): CA 60.700 60.700 61.464 -0.764 RESID 37 (S): CB 65.800 65.800 62.835 2.965 RESID 37 (S): H 8.750 8.750 8.785 -0.035 RESID 38 (L): N 123.200 123.200 121.476 1.724 RESID 38 (L): HA 4.220 4.220 4.195 0.025 RESID 38 (L): C 180.200 180.200 179.107 1.093 RESID 38 (L): CA 57.800 57.800 57.811 -0.011 RESID 38 (L): CB 41.000 41.000 40.629 0.371 RESID 38 (L): H 8.030 8.030 8.324 -0.294 RESID 39 (D): N 121.500 121.500 119.680 1.820 RESID 39 (D): HA 4.440 4.440 4.477 -0.037 RESID 39 (D): C 179.000 179.000 178.733 0.267 RESID 39 (D): CA 57.200 57.200 57.463 -0.263 RESID 39 (D): CB 41.200 41.200 40.728 0.472 RESID 39 (D): H 8.390 8.390 7.801 0.589 RESID 40 (F): N 118.900 118.900 121.072 -2.172 RESID 40 (F): HA 4.050 4.050 4.309 -0.259 RESID 40 (F): C 177.500 177.500 176.832 0.668 RESID 40 (F): CA 61.800 61.800 60.331 1.469 RESID 40 (F): CB 38.400 38.400 39.225 -0.825 RESID 40 (F): H 8.640 8.640 8.134 0.506 RESID 41 (L): N 118.800 118.800 120.088 -1.288 RESID 41 (L): HA 3.980 3.980 3.804 0.176 RESID 41 (L): C 179.300 179.300 178.469 0.831 RESID 41 (L): CA 58.400 58.400 58.454 -0.054 RESID 41 (L): CB 41.000 41.000 41.150 -0.150 RESID 41 (L): H 7.660 7.660 7.905 -0.245 RESID 42 (D): N 119.700 119.700 118.784 0.916 RESID 42 (D): HA 4.590 4.590 4.350 0.240 RESID 42 (D): C 179.800 179.800 178.714 1.086 RESID 42 (D): CA 57.600 57.600 57.075 0.525 RESID 42 (D): CB 40.300 40.300 40.744 -0.444 RESID 42 (D): H 7.320 7.320 7.615 -0.295 RESID 43 (I): N 122.700 122.700 119.858 2.842 RESID 43 (I): HA 3.520 3.520 3.703 -0.183 RESID 43 (I): C 177.100 177.100 177.786 -0.686 RESID 43 (I): CA 65.200 65.200 65.112 0.088 RESID 43 (I): CB 37.900 37.900 37.864 0.036 RESID 43 (I): H 8.090 8.090 7.888 0.202 RESID 44 (A): N 122.600 122.600 122.661 -0.061 RESID 44 (A): HA 3.860 3.860 3.895 -0.035 RESID 44 (A): C 178.500 178.500 179.524 -1.024 RESID 44 (A): CA 55.700 55.700 54.837 0.863 RESID 44 (A): CB 18.300 18.300 17.903 0.397 RESID 44 (A): H 8.830 8.830 7.591 1.239 RESID 45 (F): N 117.300 117.300 118.815 -1.515 RESID 45 (F): HA 4.500 4.500 4.471 0.029 RESID 45 (F): C 178.300 178.300 177.688 0.612 RESID 45 (F): CA 60.600 60.600 60.259 0.341 RESID 45 (F): CB 38.700 38.700 38.444 0.256 RESID 45 (F): H 8.090 8.090 8.262 -0.172 RESID 46 (A): N 121.600 121.600 122.866 -1.266 RESID 46 (A): HA 4.170 4.170 4.100 0.070 RESID 46 (A): C 181.400 181.400 179.787 1.613 RESID 46 (A): CA 55.000 55.000 55.135 -0.135 RESID 46 (A): CB 19.200 19.200 18.039 1.161 RESID 46 (A): H 7.780 7.780 7.934 -0.154 RESID 47 (I): N 122.900 122.900 119.156 3.744 RESID 47 (I): HA 3.780 3.780 3.778 0.002 RESID 47 (I): C 177.000 177.000 177.659 -0.659 RESID 47 (I): CA 66.000 66.000 65.684 0.316 RESID 47 (I): CB 38.000 38.000 37.644 0.356 RESID 47 (I): H 8.960 8.960 7.841 1.119 RESID 48 (D): N 123.900 123.900 120.699 3.201 RESID 48 (D): HA 4.370 4.370 4.334 0.036 RESID 48 (D): C 180.200 180.200 178.837 1.363 RESID 48 (D): CA 57.700 57.700 57.407 0.293 RESID 48 (D): CB 40.300 40.300 39.960 0.340 RESID 48 (D): H 8.950 8.950 8.232 0.718 RESID 49 (K): N 117.500 117.500 119.152 -1.652 RESID 49 (K): HA 4.020 4.020 3.936 0.084 RESID 49 (K): C 178.800 178.800 179.188 -0.388 RESID 49 (K): CA 58.600 58.600 59.179 -0.579 RESID 49 (K): CB 32.600 32.600 32.449 0.151 RESID 49 (K): H 7.590 7.590 7.790 -0.200 RESID 50 (A): N 121.100 121.100 121.600 -0.500 RESID 50 (A): HA 4.030 4.030 4.107 -0.077 RESID 50 (A): C 179.400 179.400 179.473 -0.073 RESID 50 (A): CA 54.600 54.600 54.552 0.048 RESID 50 (A): CB 19.100 19.100 18.652 0.448 RESID 50 (A): H 8.180 8.180 7.606 0.574 RESID 51 (F): N 111.600 111.600 114.972 -3.372 RESID 51 (F): HA 4.540 4.540 4.524 0.016 RESID 51 (F): C 176.200 176.200 176.057 0.143 RESID 51 (F): CA 58.400 58.400 58.778 -0.378 RESID 51 (F): CB 40.500 40.500 39.479 1.021 RESID 51 (F): H 8.620 8.620 8.130 0.490 RESID 52 (G): N 112.100 112.100 107.579 4.521 RESID 52 (G): C 174.900 174.900 174.212 0.688 RESID 52 (G): CA 47.500 47.500 45.637 1.863 RESID 52 (G): H 8.140 8.140 7.897 0.243 RESID 53 (I): N 111.000 111.000 115.386 -4.386 RESID 53 (I): HA 4.670 4.670 4.406 0.264 RESID 53 (I): C 173.500 173.500 173.723 -0.223 RESID 53 (I): CA 58.600 58.600 59.354 -0.754 RESID 53 (I): CB 42.900 42.900 39.629 3.271 RESID 53 (I): H 7.520 7.520 7.465 0.055 RESID 54 (K): N 119.600 119.600 119.687 -0.087 RESID 54 (K): HA 4.610 4.610 4.489 0.121 RESID 54 (K): C 175.900 175.900 175.021 0.879 RESID 54 (K): CA 53.300 53.300 53.945 -0.645 RESID 54 (K): CB 33.000 33.000 33.769 -0.769 RESID 54 (K): H 7.940 7.940 8.074 -0.134 RESID 55 (L): N 130.800 130.800 127.083 3.717 RESID 55 (L): HA 3.850 3.850 4.382 -0.532 RESID 55 (L): CA 53.300 53.300 52.439 0.861 RESID 55 (L): CB 42.000 42.000 41.640 0.360 RESID 55 (L): H 10.700 10.700 8.287 2.413 RESID 56 (P): HA 4.600 4.600 4.054 0.546 RESID 56 (P): C 174.600 174.600 175.886 -1.286 RESID 56 (P): CA 61.500 61.500 62.445 -0.945 RESID 56 (P): CB 27.500 27.500 29.451 -1.951 RESID 57 (L): N 121.300 121.300 121.814 -0.514 RESID 57 (L): HA 3.410 3.410 3.748 -0.338 RESID 57 (L): C 179.100 179.100 177.858 1.242 RESID 57 (L): CA 58.200 58.200 58.324 -0.124 RESID 57 (L): CB 42.100 42.100 41.633 0.467 RESID 57 (L): H 7.490 7.490 7.981 -0.491 RESID 58 (E): N 119.200 119.200 118.357 0.843 RESID 58 (E): HA 3.980 3.980 3.970 0.010 RESID 58 (E): C 178.500 178.500 178.608 -0.108 RESID 58 (E): CA 59.900 59.900 59.869 0.031 RESID 58 (E): CB 28.700 28.700 29.017 -0.317 RESID 58 (E): H 8.860 8.860 8.567 0.293 RESID 59 (K): N 122.100 122.100 120.553 1.547 RESID 59 (K): HA 4.100 4.100 4.046 0.054 RESID 59 (K): C 178.700 178.700 178.914 -0.214 RESID 59 (K): CA 58.900 58.900 59.245 -0.345 RESID 59 (K): CB 32.200 32.200 32.049 0.151 RESID 59 (K): H 7.420 7.420 7.892 -0.472 RESID 60 (W): N 120.000 120.000 118.507 1.493 RESID 60 (W): HA 4.200 4.200 4.707 -0.506 RESID 60 (W): C 178.300 178.300 179.516 -1.216 RESID 60 (W): CA 57.700 57.700 57.863 -0.163 RESID 60 (W): CB 28.600 28.600 28.052 0.548 RESID 60 (W): H 8.140 8.140 8.202 -0.062 RESID 61 (T): N 113.200 113.200 115.407 -2.207 RESID 61 (T): HA 3.870 3.870 4.240 -0.370 RESID 61 (T): C 176.300 176.300 177.338 -1.038 RESID 61 (T): CA 67.100 67.100 67.173 -0.073 RESID 61 (T): CB 68.900 68.900 68.313 0.587 RESID 61 (T): H 8.390 8.390 8.279 0.111 RESID 62 (Q): N 122.300 122.300 120.533 1.767 RESID 62 (Q): HA 4.040 4.040 4.241 -0.201 RESID 62 (Q): C 177.900 177.900 178.610 -0.710 RESID 62 (Q): CA 59.000 59.000 58.345 0.655 RESID 62 (Q): CB 28.100 28.100 27.873 0.227 RESID 62 (Q): H 7.810 7.810 7.859 -0.049 RESID 63 (E): N 119.000 119.000 120.675 -1.675 RESID 63 (E): HA 4.070 4.070 4.104 -0.034 RESID 63 (E): C 180.000 180.000 179.143 0.857 RESID 63 (E): CA 60.200 60.200 59.504 0.696 RESID 63 (E): CB 30.400 30.400 29.719 0.681 RESID 63 (E): H 8.410 8.410 8.133 0.277 RESID 64 (V): N 119.600 119.600 119.870 -0.270 RESID 64 (V): HA 4.120 4.120 3.989 0.131 RESID 64 (V): C 180.600 180.600 178.646 1.954 RESID 64 (V): CA 65.400 65.400 66.574 -1.174 RESID 64 (V): CB 31.900 31.900 31.796 0.104 RESID 64 (V): H 8.170 8.170 8.476 -0.306 RESID 65 (N): N 121.700 121.700 118.485 3.215 RESID 65 (N): HA 4.510 4.510 4.546 -0.036 RESID 65 (N): C 177.300 177.300 176.431 0.869 RESID 65 (N): CA 56.300 56.300 55.780 0.520 RESID 65 (N): CB 38.100 38.100 38.155 -0.055 RESID 65 (N): H 8.550 8.550 8.185 0.365 RESID 66 (D): N 118.000 118.000 118.135 -0.135 RESID 66 (D): HA 4.770 4.770 4.750 0.020 RESID 66 (D): C 177.000 177.000 176.818 0.182 RESID 66 (D): CA 54.800 54.800 53.840 0.960 RESID 66 (D): CB 41.300 41.300 41.408 -0.108 RESID 66 (D): H 8.470 8.470 7.881 0.589 RESID 67 (G): N 108.600 108.600 107.743 0.857 RESID 67 (G): C 174.800 174.800 175.576 -0.776 RESID 67 (G): CA 46.000 46.000 45.758 0.242 RESID 67 (G): H 8.100 8.100 7.638 0.462 RESID 68 (K): N 118.900 118.900 118.392 0.508 RESID 68 (K): HA 4.310 4.310 4.376 -0.066 RESID 68 (K): C 175.100 175.100 176.472 -1.372 RESID 68 (K): CA 56.400 56.400 56.436 -0.036 RESID 68 (K): CB 33.500 33.500 33.609 -0.109 RESID 68 (K): H 8.400 8.400 8.353 0.047 RESID 69 (A): N 120.400 120.400 121.886 -1.486 RESID 69 (A): HA 4.630 4.630 4.834 -0.204 RESID 69 (A): C 175.900 175.900 175.729 0.171 RESID 69 (A): CA 50.500 50.500 51.223 -0.723 RESID 69 (A): CB 24.000 24.000 21.253 2.747 RESID 69 (A): H 7.490 7.490 7.661 -0.171 RESID 70 (T): N 109.700 109.700 110.090 -0.390 RESID 70 (T): HA 4.750 4.750 4.710 0.040 RESID 70 (T): C 175.600 175.600 175.824 -0.224 RESID 70 (T): CA 59.600 59.600 59.769 -0.169 RESID 70 (T): CB 70.700 70.700 71.500 -0.800 RESID 70 (T): H 7.930 7.930 8.015 -0.085 RESID 71 (T): N 111.300 111.300 113.941 -2.641 RESID 71 (T): HA 4.110 4.110 3.948 0.162 RESID 71 (T): C 177.500 177.500 176.865 0.635 RESID 71 (T): CA 65.100 65.100 65.500 -0.400 RESID 71 (T): CB 68.900 68.900 68.374 0.526 RESID 71 (T): H 9.030 9.030 8.486 0.544 RESID 72 (E): N 122.300 122.300 121.694 0.606 RESID 72 (E): HA 3.860 3.860 4.177 -0.317 RESID 72 (E): C 177.500 177.500 178.977 -1.477 RESID 72 (E): CA 59.900 59.900 59.636 0.265 RESID 72 (E): CB 29.000 29.000 28.051 0.949 RESID 72 (E): H 8.830 8.830 8.937 -0.107 RESID 73 (Q): N 116.900 116.900 119.242 -2.342 RESID 73 (Q): HA 3.630 3.630 3.935 -0.305 RESID 73 (Q): C 174.000 174.000 177.264 -3.264 RESID 73 (Q): CA 58.000 58.000 58.355 -0.355 RESID 73 (Q): CB 28.600 28.600 28.560 0.040 RESID 73 (Q): H 7.280 7.280 8.066 -0.786 RESID 74 (Y): N 112.700 112.700 114.500 -1.800 RESID 74 (Y): HA 4.080 4.080 4.267 -0.187 RESID 74 (Y): C 173.900 173.900 176.306 -2.406 RESID 74 (Y): CA 56.800 56.800 59.768 -2.968 RESID 74 (Y): CB 40.300 40.300 40.598 -0.298 RESID 74 (Y): H 6.310 6.310 7.840 -1.530 RESID 75 (F): N 108.000 108.000 117.023 -9.023 RESID 75 (F): HA 4.660 4.660 4.448 0.212 RESID 75 (F): C 177.900 177.900 174.763 3.137 RESID 75 (F): CA 57.400 57.400 59.093 -1.694 RESID 75 (F): CB 39.700 39.700 39.143 0.557 RESID 75 (F): H 7.760 7.760 8.218 -0.458 RESID 76 (V): N 120.700 120.700 120.272 0.428 RESID 76 (V): HA 4.770 4.770 4.448 0.322 RESID 76 (V): C 180.000 180.000 176.778 3.222 RESID 76 (V): CA 62.900 62.900 61.437 1.464 RESID 76 (V): CB 31.200 31.200 32.716 -1.516 RESID 76 (V): H 7.010 7.010 7.585 -0.575 RESID 77 (L): N 131.600 131.600 128.158 3.442 RESID 77 (L): HA 4.030 4.030 4.102 -0.072 RESID 77 (L): C 179.000 179.000 179.073 -0.073 RESID 77 (L): CA 59.100 59.100 58.494 0.606 RESID 77 (L): CB 41.000 41.000 41.002 -0.002 RESID 77 (L): H 8.860 8.860 8.833 0.027 RESID 78 (K): N 116.700 116.700 119.057 -2.357 RESID 78 (K): HA 4.210 4.210 3.969 0.241 RESID 78 (K): C 178.000 178.000 178.733 -0.733 RESID 78 (K): CA 59.100 59.100 59.136 -0.036 RESID 78 (K): CB 31.100 31.100 31.709 -0.609 RESID 78 (K): H 9.540 9.540 8.304 1.236 RESID 79 (N): N 121.500 121.500 119.710 1.790 RESID 79 (N): HA 4.650 4.650 4.463 0.187 RESID 79 (N): C 176.200 176.200 177.601 -1.401 RESID 79 (N): CA 54.600 54.600 55.370 -0.770 RESID 79 (N): CB 37.200 37.200 38.014 -0.814 RESID 79 (N): H 7.340 7.340 7.784 -0.444 RESID 80 (L): N 124.300 124.300 122.123 2.177 RESID 80 (L): HA 4.030 4.030 4.013 0.017 RESID 80 (L): C 178.700 178.700 178.271 0.429 RESID 80 (L): CA 58.800 58.800 58.345 0.455 RESID 80 (L): CB 40.800 40.800 41.687 -0.887 RESID 80 (L): H 8.260 8.260 8.568 -0.308 RESID 81 (A): N 118.100 118.100 120.404 -2.304 RESID 81 (A): HA 3.870 3.870 3.886 -0.016 RESID 81 (A): C 177.600 177.600 179.012 -1.412 RESID 81 (A): CA 55.200 55.200 55.069 0.131 RESID 81 (A): CB 17.300 17.300 18.053 -0.753 RESID 81 (A): H 8.580 8.580 7.687 0.893 RESID 82 (A): N 119.800 119.800 120.263 -0.463 RESID 82 (A): HA 4.210 4.210 4.123 0.087 RESID 82 (A): C 180.700 180.700 179.938 0.762 RESID 82 (A): CA 55.400 55.400 54.700 0.700 RESID 82 (A): CB 17.900 17.900 18.317 -0.417 RESID 82 (A): H 7.230 7.230 7.734 -0.504 RESID 83 (R): N 118.300 118.300 119.253 -0.953 RESID 83 (R): HA 4.340 4.340 4.123 0.217 RESID 83 (R): C 180.500 180.500 178.867 1.633 RESID 83 (R): CA 58.500 58.500 57.777 0.723 RESID 83 (R): CB 31.900 31.900 29.609 2.291 RESID 83 (R): H 8.510 8.510 7.964 0.546 RESID 84 (I): N 121.300 121.300 120.385 0.915 RESID 84 (I): HA 3.380 3.380 3.581 -0.201 RESID 84 (I): C 177.300 177.300 177.684 -0.384 RESID 84 (I): CA 66.200 66.200 65.617 0.583 RESID 84 (I): CB 37.700 37.700 37.349 0.351 RESID 84 (I): H 8.340 8.340 8.055 0.285 RESID 85 (D): N 120.200 120.200 119.293 0.907 RESID 85 (D): HA 4.410 4.410 4.257 0.153 RESID 85 (D): C 180.200 180.200 178.375 1.825 RESID 85 (D): CA 58.000 58.000 57.566 0.433 RESID 85 (D): CB 39.500 39.500 40.990 -1.490 RESID 85 (D): H 8.330 8.330 8.121 0.209 RESID 86 (E): N 121.100 121.100 119.896 1.204 RESID 86 (E): HA 4.120 4.120 4.085 0.035 RESID 86 (E): C 179.800 179.800 179.100 0.700 RESID 86 (E): CA 59.300 59.300 59.248 0.052 RESID 86 (E): CB 29.500 29.500 29.583 -0.083 RESID 86 (E): H 8.060 8.060 7.868 0.192 RESID 87 (L): N 122.700 122.700 119.203 3.497 RESID 87 (L): HA 4.200 4.200 4.156 0.044 RESID 87 (L): C 180.500 180.500 179.454 1.046 RESID 87 (L): CA 58.200 58.200 57.315 0.885 RESID 87 (L): CB 42.100 42.100 42.061 0.039 RESID 87 (L): H 8.090 8.090 7.625 0.465 RESID 88 (V): N 122.800 122.800 118.959 3.841 RESID 88 (V): HA 3.540 3.540 3.771 -0.231 RESID 88 (V): C 179.200 179.200 178.004 1.196 RESID 88 (V): CA 66.800 66.800 65.230 1.571 RESID 88 (V): CB 32.300 32.300 30.761 1.540 RESID 88 (V): H 9.030 9.030 7.954 1.076 RESID 89 (A): N 122.900 122.900 122.612 0.288 RESID 89 (A): HA 4.220 4.220 4.146 0.074 RESID 89 (A): C 180.000 180.000 179.456 0.544 RESID 89 (A): CA 54.700 54.700 55.015 -0.315 RESID 89 (A): CB 18.000 18.000 18.113 -0.113 RESID 89 (A): H 8.170 8.170 8.136 0.034 RESID 90 (A): N 120.100 120.100 120.961 -0.861 RESID 90 (A): HA 4.270 4.270 3.962 0.308 RESID 90 (A): C 179.200 179.200 178.582 0.618 RESID 90 (A): CA 53.900 53.900 54.905 -1.005 RESID 90 (A): CB 18.500 18.500 18.330 0.170 RESID 90 (A): H 7.820 7.820 7.990 -0.170 RESID 91 (K): N 118.900 118.900 117.433 1.467 RESID 91 (K): HA 4.190 4.190 4.176 0.014 RESID 91 (K): C 178.400 178.400 177.727 0.673 RESID 91 (K): CA 58.500 58.500 58.382 0.118 RESID 91 (K): CB 32.400 32.400 32.831 -0.431 RESID 91 (K): H 7.660 7.660 7.626 0.034 RESID 92 (G): N 107.200 107.200 105.819 1.381 RESID 92 (G): C 174.700 174.700 175.585 -0.885 RESID 92 (G): CA 46.000 46.000 45.475 0.525 RESID 92 (G): H 8.090 8.090 7.627 0.463 RESID 93 (A): N 123.300 123.300 122.747 0.553 RESID 93 (A): HA 4.320 4.320 4.478 -0.158 RESID 93 (A): C 178.300 178.300 177.070 1.230 RESID 93 (A): CA 53.100 53.100 52.126 0.974 RESID 93 (A): CB 19.000 19.000 19.335 -0.336 RESID 93 (A): H 7.900 7.900 7.694 0.206 RESID 94 (L): N 119.800 119.800 114.797 5.003 RESID 94 (L): HA 4.290 4.290 3.425 0.865 RESID 94 (L): C 177.900 177.900 177.213 0.687 RESID 94 (L): CA 55.900 55.900 55.763 0.137 RESID 94 (L): CB 42.300 42.300 39.845 2.455 RESID 94 (L): H 7.940 7.940 7.372 0.568 RESID 95 (E): N 120.100 120.100 120.181 -0.081 RESID 95 (E): HA 4.190 4.190 4.075 0.115 RESID 95 (E): C 176.500 176.500 176.016 0.484 RESID 95 (E): CA 56.900 56.900 56.147 0.753 RESID 95 (E): CB 30.200 30.200 30.464 -0.264 RESID 95 (E): H 8.130 8.130 7.661 0.469 RESID 96 (H): N 119.200 119.200 115.065 4.135 RESID 96 (H): CA 56.300 56.300 56.553 -0.253 RESID 96 (H): CB 30.300 30.300 27.090 3.210 RESID 96 (H): H 8.160 8.160 7.973 0.187 N HA C CA CB H RESID 3 (S): 0.911 0.219 -0.788 0.631 0.893 0.853 RESID 4 (T): -4.697 -0.112 -0.041 1.573 -1.378 -0.138 RESID 5 (F): 0.163 -0.438 ----- 1.900 -0.135 0.479 RESID 6 (D): 0.517 -0.206 0.868 0.291 -0.104 0.349 RESID 7 (R): -0.022 0.055 0.452 0.474 1.186 -0.196 RESID 8 (V): 0.876 -0.182 -1.069 0.468 0.065 0.337 RESID 9 (A): 1.283 -0.192 -0.446 0.405 -0.522 0.690 RESID 10 (T): -1.614 -0.124 -1.142 0.195 0.160 0.165 RESID 11 (I): 0.072 0.269 1.753 -0.197 0.813 -0.168 RESID 12 (I): 3.773 -0.280 -1.005 1.891 0.372 0.698 RESID 13 (A): 0.021 -0.054 0.588 0.623 0.272 0.552 RESID 14 (E): -2.539 -0.036 0.417 0.265 0.486 0.420 RESID 15 (T): 0.951 -0.084 0.273 1.022 -0.038 0.009 RESID 16 (C): -1.671 -0.092 -0.125 0.835 1.100 0.104 RESID 17 (D): -0.370 -0.145 -0.066 0.043 -1.000 -0.328 RESID 18 (I): -2.940 -0.031 5.497 0.963 2.931 -0.183 RESID 19 (P): ----- -0.177 ----- 0.164 -0.774 ----- RESID 20 (R): 4.452 -0.145 -0.055 -0.438 -0.374 0.378 RESID 21 (E): 0.180 0.092 -0.165 0.115 -0.592 0.933 RESID 22 (T): 0.173 -0.078 -0.912 0.722 0.552 0.112 RESID 23 (I): -2.968 -0.432 -0.182 2.089 0.853 0.188 RESID 24 (T): 1.100 0.262 ----- 0.255 0.009 0.245 RESID 25 (P): ----- 0.022 -1.008 0.338 0.518 ----- RESID 26 (E): -3.163 -0.127 0.718 0.800 0.777 -1.042 RESID 27 (S): 0.432 -0.257 -1.445 1.805 -0.099 0.552 RESID 28 (H): 2.942 -0.121 2.279 0.168 0.706 1.751 RESID 29 (A): -1.377 -0.035 -2.712 0.049 0.063 0.622 RESID 30 (I): -1.746 -0.336 -0.676 -0.463 0.029 0.321 RESID 31 (D): 0.745 -0.224 ----- 0.502 -1.142 0.184 RESID 32 (D): -4.728 0.362 -0.818 0.599 -0.046 0.547 RESID 33 (L): -5.241 0.229 0.217 -0.945 -1.341 -0.911 RESID 34 (G): 0.779 ----- 0.059 1.764 ----- -0.521 RESID 35 (I): 0.165 -0.154 -0.001 1.558 -1.403 -0.161 RESID 36 (D): -0.660 0.046 -0.560 -2.043 0.070 0.447 RESID 37 (S): -2.894 -0.317 -0.771 -0.764 2.965 -0.035 RESID 38 (L): 1.724 0.025 1.093 -0.011 0.371 -0.294 RESID 39 (D): 1.820 -0.037 0.267 -0.263 0.472 0.589 RESID 40 (F): -2.172 -0.259 0.668 1.469 -0.825 0.506 RESID 41 (L): -1.288 0.176 0.831 -0.054 -0.150 -0.245 RESID 42 (D): 0.916 0.240 1.086 0.525 -0.444 -0.295 RESID 43 (I): 2.842 -0.183 -0.686 0.088 0.036 0.202 RESID 44 (A): -0.061 -0.035 -1.024 0.863 0.397 1.239 RESID 45 (F): -1.515 0.029 0.612 0.341 0.256 -0.172 RESID 46 (A): -1.266 0.070 1.613 -0.135 1.161 -0.154 RESID 47 (I): 3.744 0.002 -0.659 0.316 0.356 1.119 RESID 48 (D): 3.201 0.036 1.363 0.293 0.340 0.718 RESID 49 (K): -1.652 0.084 -0.388 -0.579 0.151 -0.200 RESID 50 (A): -0.500 -0.077 -0.073 0.048 0.448 0.574 RESID 51 (F): -3.372 0.016 0.143 -0.378 1.021 0.490 RESID 52 (G): 4.521 ----- 0.688 1.863 ----- 0.243 RESID 53 (I): -4.386 0.264 -0.223 -0.754 3.271 0.055 RESID 54 (K): -0.087 0.121 0.879 -0.645 -0.769 -0.134 RESID 55 (L): 3.717 -0.532 ----- 0.861 0.360 2.413 RESID 56 (P): ----- 0.546 -1.286 -0.945 -1.951 ----- RESID 57 (L): -0.514 -0.338 1.242 -0.124 0.467 -0.491 RESID 58 (E): 0.843 0.010 -0.108 0.031 -0.317 0.293 RESID 59 (K): 1.547 0.054 -0.214 -0.345 0.151 -0.472 RESID 60 (W): 1.493 -0.506 -1.216 -0.163 0.548 -0.062 RESID 61 (T): -2.207 -0.370 -1.038 -0.073 0.587 0.111 RESID 62 (Q): 1.767 -0.201 -0.710 0.655 0.227 -0.049 RESID 63 (E): -1.675 -0.034 0.857 0.696 0.681 0.277 RESID 64 (V): -0.270 0.131 1.954 -1.174 0.104 -0.306 RESID 65 (N): 3.215 -0.036 0.869 0.520 -0.055 0.365 RESID 66 (D): -0.135 0.020 0.182 0.960 -0.108 0.589 RESID 67 (G): 0.857 ----- -0.776 0.242 ----- 0.462 RESID 68 (K): 0.508 -0.066 -1.372 -0.036 -0.109 0.047 RESID 69 (A): -1.486 -0.204 0.171 -0.723 2.747 -0.171 RESID 70 (T): -0.390 0.040 -0.224 -0.169 -0.800 -0.085 RESID 71 (T): -2.641 0.162 0.635 -0.400 0.526 0.544 RESID 72 (E): 0.606 -0.317 -1.477 0.265 0.949 -0.107 RESID 73 (Q): -2.342 -0.305 -3.264 -0.355 0.040 -0.786 RESID 74 (Y): -1.800 -0.187 -2.406 -2.968 -0.298 -1.530 RESID 75 (F): -9.023 0.212 3.137 -1.694 0.557 -0.458 RESID 76 (V): 0.428 0.322 3.222 1.464 -1.516 -0.575 RESID 77 (L): 3.442 -0.072 -0.073 0.606 -0.002 0.027 RESID 78 (K): -2.357 0.241 -0.733 -0.036 -0.609 1.236 RESID 79 (N): 1.790 0.187 -1.401 -0.770 -0.814 -0.444 RESID 80 (L): 2.177 0.017 0.429 0.455 -0.887 -0.308 RESID 81 (A): -2.304 -0.016 -1.412 0.131 -0.753 0.893 RESID 82 (A): -0.463 0.087 0.762 0.700 -0.417 -0.504 RESID 83 (R): -0.953 0.217 1.633 0.723 2.291 0.546 RESID 84 (I): 0.915 -0.201 -0.384 0.583 0.351 0.285 RESID 85 (D): 0.907 0.153 1.825 0.433 -1.490 0.209 RESID 86 (E): 1.204 0.035 0.700 0.052 -0.083 0.192 RESID 87 (L): 3.497 0.044 1.046 0.885 0.039 0.465 RESID 88 (V): 3.841 -0.231 1.196 1.571 1.540 1.076 RESID 89 (A): 0.288 0.074 0.544 -0.315 -0.113 0.034 RESID 90 (A): -0.861 0.308 0.618 -1.005 0.170 -0.170 RESID 91 (K): 1.467 0.014 0.673 0.118 -0.431 0.034 RESID 92 (G): 1.381 ----- -0.885 0.525 ----- 0.463 RESID 93 (A): 0.553 -0.158 1.230 0.974 -0.336 0.206 RESID 94 (L): 5.003 0.865 0.687 0.137 2.455 0.568 RESID 95 (E): -0.081 0.115 0.484 0.753 -0.264 0.469 RESID 96 (H): 4.135 ----- ----- -0.253 3.210 0.187 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 91 Average Difference: -0.016 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 98 Average Difference: -0.004 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.264 ppm Count: 89 Average Difference: -0.121 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 95 Average Difference: -0.236 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 91 Average Difference: -0.226 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 91 Average Difference: -0.186 +/- 0.568 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.587 -0.007 RESID 2 (T): C 174.500 174.500 173.876 0.624 RESID 2 (T): CA 61.700 61.700 61.888 -0.188 RESID 2 (T): CB 70.400 70.400 69.587 0.813 RESID 3 (S): N 120.600 120.600 122.819 -2.219 RESID 3 (S): HA 4.770 4.770 4.588 0.182 RESID 3 (S): C 175.100 175.100 175.957 -0.857 RESID 3 (S): CA 58.300 58.300 58.690 -0.390 RESID 3 (S): CB 65.000 65.000 64.256 0.744 RESID 3 (S): H 9.090 9.090 8.733 0.357 RESID 4 (T): N 120.500 120.500 122.111 -1.611 RESID 4 (T): HA 4.230 4.230 4.261 -0.031 RESID 4 (T): C 176.200 176.200 176.454 -0.254 RESID 4 (T): CA 67.700 67.700 66.877 0.823 RESID 4 (T): CB 67.500 67.500 69.036 -1.536 RESID 4 (T): H 8.890 8.890 8.850 0.040 RESID 5 (F): N 121.100 121.100 121.953 -0.853 RESID 5 (F): HA 3.800 3.800 4.238 -0.438 RESID 5 (F): CA 62.700 62.700 61.095 1.605 RESID 5 (F): CB 38.700 38.700 38.870 -0.170 RESID 5 (F): H 9.110 9.110 8.432 0.678 RESID 6 (D): N 119.800 119.800 119.229 0.571 RESID 6 (D): HA 3.840 3.840 3.891 -0.051 RESID 6 (D): C 179.200 179.200 178.526 0.674 RESID 6 (D): CA 57.900 57.900 57.637 0.263 RESID 6 (D): CB 40.900 40.900 40.441 0.459 RESID 6 (D): H 8.120 8.120 7.827 0.293 RESID 7 (R): N 119.200 119.200 119.902 -0.702 RESID 7 (R): HA 4.070 4.070 4.060 0.010 RESID 7 (R): C 179.400 179.400 178.809 0.591 RESID 7 (R): CA 59.300 59.300 58.691 0.610 RESID 7 (R): CB 31.100 31.100 29.898 1.202 RESID 7 (R): H 8.020 8.020 7.562 0.458 RESID 8 (V): N 120.600 120.600 119.539 1.061 RESID 8 (V): HA 3.510 3.510 3.701 -0.191 RESID 8 (V): C 176.800 176.800 177.827 -1.027 RESID 8 (V): CA 67.000 67.000 66.904 0.096 RESID 8 (V): CB 31.600 31.600 31.573 0.027 RESID 8 (V): H 8.520 8.520 8.258 0.262 RESID 9 (A): N 122.800 122.800 120.615 2.185 RESID 9 (A): HA 3.670 3.670 3.992 -0.322 RESID 9 (A): C 179.000 179.000 179.811 -0.811 RESID 9 (A): CA 55.800 55.800 55.401 0.399 RESID 9 (A): CB 17.200 17.200 17.758 -0.557 RESID 9 (A): H 8.920 8.920 8.312 0.608 RESID 10 (T): N 114.300 114.300 116.148 -1.848 RESID 10 (T): HA 3.800 3.800 4.009 -0.209 RESID 10 (T): C 175.500 175.500 176.476 -0.976 RESID 10 (T): CA 67.400 67.400 67.262 0.138 RESID 10 (T): CB 68.900 68.900 68.522 0.379 RESID 10 (T): H 7.790 7.790 7.650 0.140 RESID 11 (I): N 122.100 122.100 121.691 0.409 RESID 11 (I): HA 3.880 3.880 3.699 0.181 RESID 11 (I): C 179.700 179.700 178.105 1.595 RESID 11 (I): CA 65.500 65.500 65.504 -0.004 RESID 11 (I): CB 38.600 38.600 37.580 1.020 RESID 11 (I): H 7.760 7.760 7.774 -0.014 RESID 12 (I): N 123.100 123.100 120.401 2.699 RESID 12 (I): HA 3.410 3.410 3.624 -0.214 RESID 12 (I): C 176.800 176.800 177.897 -1.097 RESID 12 (I): CA 67.000 67.000 65.374 1.626 RESID 12 (I): CB 37.900 37.900 37.484 0.416 RESID 12 (I): H 8.750 8.750 7.992 0.758 RESID 13 (A): N 122.600 122.600 122.887 -0.287 RESID 13 (A): HA 4.280 4.280 4.380 -0.100 RESID 13 (A): C 180.700 180.700 179.907 0.793 RESID 13 (A): CA 55.700 55.700 55.110 0.590 RESID 13 (A): CB 18.600 18.600 18.324 0.276 RESID 13 (A): H 8.430 8.430 7.949 0.481 RESID 14 (E): N 114.500 114.500 116.473 -1.973 RESID 14 (E): HA 4.190 4.190 4.168 0.022 RESID 14 (E): C 179.100 179.100 179.161 -0.061 RESID 14 (E): CA 58.400 58.400 58.267 0.133 RESID 14 (E): CB 30.000 30.000 29.420 0.580 RESID 14 (E): H 8.290 8.290 7.940 0.350 RESID 15 (T): N 115.500 115.500 114.576 0.924 RESID 15 (T): HA 4.080 4.080 4.170 -0.090 RESID 15 (T): C 176.200 176.200 175.868 0.332 RESID 15 (T): CA 66.500 66.500 65.113 1.387 RESID 15 (T): CB 69.400 69.400 69.825 -0.425 RESID 15 (T): H 8.390 8.390 8.139 0.251 RESID 16 (C): N 116.000 116.000 119.294 -3.294 RESID 16 (C): HA 4.570 4.570 4.614 -0.044 RESID 16 (C): C 173.700 173.700 173.651 0.049 RESID 16 (C): CA 59.200 59.200 58.450 0.750 RESID 16 (C): CB 29.600 29.600 28.716 0.884 RESID 16 (C): H 8.130 8.130 8.059 0.071 RESID 17 (D): N 119.900 119.900 120.809 -0.909 RESID 17 (D): HA 4.410 4.410 4.570 -0.160 RESID 17 (D): C 174.700 174.700 174.421 0.279 RESID 17 (D): CA 55.200 55.200 55.309 -0.108 RESID 17 (D): CB 38.900 38.900 39.991 -1.091 RESID 17 (D): H 7.740 7.740 7.964 -0.224 RESID 18 (I): N 119.100 119.100 120.290 -1.190 RESID 18 (I): HA 4.590 4.590 4.608 -0.018 RESID 18 (I): C 179.400 179.400 174.023 5.377 RESID 18 (I): CA 57.800 57.800 56.877 0.923 RESID 18 (I): CB 42.000 42.000 39.180 2.820 RESID 18 (I): H 7.410 7.410 7.451 -0.041 RESID 19 (P): HA 4.370 4.370 4.445 -0.075 RESID 19 (P): CA 63.100 63.100 63.670 -0.570 RESID 19 (P): CB 32.100 32.100 31.955 0.145 RESID 20 (R): N 129.100 129.100 126.713 2.387 RESID 20 (R): HA 3.860 3.860 3.881 -0.021 RESID 20 (R): C 178.500 178.500 178.272 0.228 RESID 20 (R): CA 58.800 58.800 58.939 -0.139 RESID 20 (R): CB 29.500 29.500 29.839 -0.339 RESID 20 (R): H 9.150 9.150 8.808 0.342 RESID 21 (E): N 117.300 117.300 117.353 -0.053 RESID 21 (E): HA 4.300 4.300 4.190 0.110 RESID 21 (E): C 177.200 177.200 177.410 -0.210 RESID 21 (E): CA 58.600 58.600 58.591 0.009 RESID 21 (E): CB 28.500 28.500 28.956 -0.456 RESID 21 (E): H 9.820 9.820 8.796 1.024 RESID 22 (T): N 110.200 110.200 110.671 -0.471 RESID 22 (T): HA 4.340 4.340 4.351 -0.011 RESID 22 (T): C 173.000 173.000 174.479 -1.479 RESID 22 (T): CA 62.300 62.300 62.273 0.027 RESID 22 (T): CB 70.000 70.000 69.559 0.441 RESID 22 (T): H 7.780 7.780 7.700 0.080 RESID 23 (I): N 122.600 122.600 125.723 -3.123 RESID 23 (I): HA 4.000 4.000 4.394 -0.394 RESID 23 (I): C 174.700 174.700 174.651 0.049 RESID 23 (I): CA 62.600 62.600 60.727 1.873 RESID 23 (I): CB 38.500 38.500 37.040 1.460 RESID 23 (I): H 7.590 7.590 7.399 0.191 RESID 24 (T): N 118.600 118.600 118.371 0.229 RESID 24 (T): HA 5.290 5.290 4.975 0.315 RESID 24 (T): CA 59.000 59.000 58.580 0.420 RESID 24 (T): CB 69.800 69.800 69.821 -0.021 RESID 24 (T): H 8.580 8.580 8.165 0.415 RESID 25 (P): HA 3.770 3.770 3.301 0.469 RESID 25 (P): C 176.200 176.200 177.063 -0.863 RESID 25 (P): CA 64.900 64.900 64.294 0.606 RESID 25 (P): CB 31.800 31.800 31.341 0.459 RESID 26 (E): N 110.900 110.900 115.877 -4.977 RESID 26 (E): HA 4.170 4.170 4.360 -0.190 RESID 26 (E): C 176.900 176.900 175.820 1.080 RESID 26 (E): CA 56.300 56.300 55.254 1.046 RESID 26 (E): CB 29.500 29.500 29.576 -0.076 RESID 26 (E): H 7.380 7.380 8.292 -0.912 RESID 27 (S): N 118.100 118.100 116.500 1.600 RESID 27 (S): HA 4.300 4.300 4.528 -0.228 RESID 27 (S): C 172.100 172.100 173.415 -1.315 RESID 27 (S): CA 61.000 61.000 58.909 2.091 RESID 27 (S): CB 64.200 64.200 64.364 -0.164 RESID 27 (S): H 8.040 8.040 7.417 0.623 RESID 28 (H): N 128.200 128.200 125.446 2.754 RESID 28 (H): HA 4.740 4.740 4.886 -0.146 RESID 28 (H): C 178.200 178.200 175.962 2.238 RESID 28 (H): CA 56.300 56.300 56.489 -0.189 RESID 28 (H): CB 32.600 32.600 30.792 1.808 RESID 28 (H): H 10.680 10.680 8.987 1.693 RESID 29 (A): N 130.100 130.100 131.452 -1.352 RESID 29 (A): HA 3.950 3.950 4.050 -0.100 RESID 29 (A): C 175.700 175.700 178.011 -2.311 RESID 29 (A): CA 55.900 55.900 55.239 0.661 RESID 29 (A): CB 18.800 18.800 18.718 0.082 RESID 29 (A): H 9.270 9.270 8.457 0.813 RESID 30 (I): N 113.300 113.300 115.079 -1.779 RESID 30 (I): HA 4.210 4.210 4.460 -0.250 RESID 30 (I): C 177.200 177.200 178.022 -0.822 RESID 30 (I): CA 62.900 62.900 63.382 -0.482 RESID 30 (I): CB 39.100 39.100 39.057 0.042 RESID 30 (I): H 8.540 8.540 7.573 0.967 RESID 31 (D): N 120.600 120.600 119.096 1.504 RESID 31 (D): HA 4.180 4.180 4.425 -0.245 RESID 31 (D): CA 57.500 57.500 56.868 0.631 RESID 31 (D): CB 40.000 40.000 41.200 -1.200 RESID 31 (D): H 8.480 8.480 8.593 -0.113 RESID 32 (D): N 114.200 114.200 118.859 -4.659 RESID 32 (D): HA 5.060 5.060 4.628 0.432 RESID 32 (D): C 177.500 177.500 178.118 -0.618 RESID 32 (D): CA 56.000 56.000 56.002 -0.002 RESID 32 (D): CB 42.200 42.200 41.955 0.245 RESID 32 (D): H 8.450 8.450 8.053 0.397 RESID 33 (L): N 114.000 114.000 118.373 -4.373 RESID 33 (L): HA 4.470 4.470 4.323 0.147 RESID 33 (L): C 177.400 177.400 177.796 -0.396 RESID 33 (L): CA 54.900 54.900 55.457 -0.557 RESID 33 (L): CB 41.200 41.200 42.546 -1.346 RESID 33 (L): H 7.230 7.230 7.819 -0.589 RESID 34 (G): N 107.000 107.000 107.013 -0.013 RESID 34 (G): C 174.500 174.500 174.396 0.104 RESID 34 (G): CA 46.900 46.900 45.087 1.813 RESID 34 (G): H 7.330 7.330 7.807 -0.477 RESID 35 (I): N 120.700 120.700 120.114 0.586 RESID 35 (I): HA 4.110 4.110 4.273 -0.163 RESID 35 (I): C 175.300 175.300 174.838 0.462 RESID 35 (I): CA 62.000 62.000 60.176 1.824 RESID 35 (I): CB 37.900 37.900 39.402 -1.502 RESID 35 (I): H 7.820 7.820 7.447 0.373 RESID 36 (D): N 126.800 126.800 127.067 -0.267 RESID 36 (D): HA 4.840 4.840 4.636 0.204 RESID 36 (D): C 177.100 177.100 177.458 -0.358 RESID 36 (D): CA 52.600 52.600 54.246 -1.646 RESID 36 (D): CB 42.500 42.500 42.935 -0.435 RESID 36 (D): H 8.780 8.780 8.385 0.395 RESID 37 (S): N 114.000 114.000 120.023 -6.023 RESID 37 (S): HA 4.170 4.170 4.421 -0.251 RESID 37 (S): C 175.700 175.700 176.722 -1.022 RESID 37 (S): CA 60.700 60.700 61.220 -0.520 RESID 37 (S): CB 65.800 65.800 62.999 2.801 RESID 37 (S): H 8.750 8.750 8.674 0.076 RESID 38 (L): N 123.200 123.200 121.096 2.104 RESID 38 (L): HA 4.220 4.220 4.076 0.144 RESID 38 (L): C 180.200 180.200 178.795 1.405 RESID 38 (L): CA 57.800 57.800 57.657 0.143 RESID 38 (L): CB 41.000 41.000 41.471 -0.471 RESID 38 (L): H 8.030 8.030 8.247 -0.217 RESID 39 (D): N 121.500 121.500 119.483 2.017 RESID 39 (D): HA 4.440 4.440 4.666 -0.226 RESID 39 (D): C 179.000 179.000 178.835 0.165 RESID 39 (D): CA 57.200 57.200 57.140 0.060 RESID 39 (D): CB 41.200 41.200 40.837 0.362 RESID 39 (D): H 8.390 8.390 7.534 0.856 RESID 40 (F): N 118.900 118.900 121.819 -2.919 RESID 40 (F): HA 4.050 4.050 4.388 -0.338 RESID 40 (F): C 177.500 177.500 176.673 0.827 RESID 40 (F): CA 61.800 61.800 60.531 1.269 RESID 40 (F): CB 38.400 38.400 39.339 -0.939 RESID 40 (F): H 8.640 8.640 8.218 0.422 RESID 41 (L): N 118.800 118.800 119.522 -0.722 RESID 41 (L): HA 3.980 3.980 3.769 0.211 RESID 41 (L): C 179.300 179.300 178.218 1.082 RESID 41 (L): CA 58.400 58.400 58.331 0.069 RESID 41 (L): CB 41.000 41.000 40.702 0.298 RESID 41 (L): H 7.660 7.660 7.761 -0.101 RESID 42 (D): N 119.700 119.700 119.524 0.176 RESID 42 (D): HA 4.590 4.590 4.282 0.308 RESID 42 (D): C 179.800 179.800 178.693 1.107 RESID 42 (D): CA 57.600 57.600 58.072 -0.472 RESID 42 (D): CB 40.300 40.300 40.367 -0.067 RESID 42 (D): H 7.320 7.320 7.665 -0.345 RESID 43 (I): N 122.700 122.700 119.877 2.823 RESID 43 (I): HA 3.520 3.520 3.666 -0.146 RESID 43 (I): C 177.100 177.100 177.668 -0.568 RESID 43 (I): CA 65.200 65.200 65.107 0.093 RESID 43 (I): CB 37.900 37.900 37.790 0.110 RESID 43 (I): H 8.090 8.090 7.434 0.656 RESID 44 (A): N 122.600 122.600 122.763 -0.163 RESID 44 (A): HA 3.860 3.860 3.873 -0.013 RESID 44 (A): C 178.500 178.500 179.426 -0.926 RESID 44 (A): CA 55.700 55.700 54.943 0.757 RESID 44 (A): CB 18.300 18.300 17.967 0.333 RESID 44 (A): H 8.830 8.830 7.992 0.838 RESID 45 (F): N 117.300 117.300 117.806 -0.506 RESID 45 (F): HA 4.500 4.500 4.648 -0.148 RESID 45 (F): C 178.300 178.300 177.702 0.598 RESID 45 (F): CA 60.600 60.600 59.046 1.554 RESID 45 (F): CB 38.700 38.700 38.133 0.567 RESID 45 (F): H 8.090 8.090 7.978 0.112 RESID 46 (A): N 121.600 121.600 123.627 -2.027 RESID 46 (A): HA 4.170 4.170 4.102 0.068 RESID 46 (A): C 181.400 181.400 179.650 1.750 RESID 46 (A): CA 55.000 55.000 55.161 -0.161 RESID 46 (A): CB 19.200 19.200 18.049 1.151 RESID 46 (A): H 7.780 7.780 7.715 0.065 RESID 47 (I): N 122.900 122.900 119.094 3.806 RESID 47 (I): HA 3.780 3.780 3.710 0.070 RESID 47 (I): C 177.000 177.000 177.750 -0.750 RESID 47 (I): CA 66.000 66.000 65.640 0.360 RESID 47 (I): CB 38.000 38.000 37.673 0.327 RESID 47 (I): H 8.960 8.960 7.926 1.034 RESID 48 (D): N 123.900 123.900 120.571 3.329 RESID 48 (D): HA 4.370 4.370 4.273 0.097 RESID 48 (D): C 180.200 180.200 178.871 1.329 RESID 48 (D): CA 57.700 57.700 57.608 0.092 RESID 48 (D): CB 40.300 40.300 39.873 0.427 RESID 48 (D): H 8.950 8.950 8.269 0.681 RESID 49 (K): N 117.500 117.500 118.591 -1.091 RESID 49 (K): HA 4.020 4.020 4.039 -0.019 RESID 49 (K): C 178.800 178.800 178.943 -0.143 RESID 49 (K): CA 58.600 58.600 58.898 -0.298 RESID 49 (K): CB 32.600 32.600 32.416 0.184 RESID 49 (K): H 7.590 7.590 7.645 -0.055 RESID 50 (A): N 121.100 121.100 122.091 -0.991 RESID 50 (A): HA 4.030 4.030 4.124 -0.094 RESID 50 (A): C 179.400 179.400 178.833 0.567 RESID 50 (A): CA 54.600 54.600 54.418 0.182 RESID 50 (A): CB 19.100 19.100 18.782 0.318 RESID 50 (A): H 8.180 8.180 7.582 0.598 RESID 51 (F): N 111.600 111.600 115.104 -3.504 RESID 51 (F): HA 4.540 4.540 4.429 0.111 RESID 51 (F): C 176.200 176.200 175.517 0.683 RESID 51 (F): CA 58.400 58.400 58.290 0.110 RESID 51 (F): CB 40.500 40.500 39.712 0.788 RESID 51 (F): H 8.620 8.620 8.081 0.539 RESID 52 (G): N 112.100 112.100 107.885 4.215 RESID 52 (G): C 174.900 174.900 174.060 0.840 RESID 52 (G): CA 47.500 47.500 45.752 1.748 RESID 52 (G): H 8.140 8.140 7.766 0.374 RESID 53 (I): N 111.000 111.000 113.334 -2.334 RESID 53 (I): HA 4.670 4.670 4.605 0.065 RESID 53 (I): C 173.500 173.500 173.222 0.278 RESID 53 (I): CA 58.600 58.600 59.276 -0.676 RESID 53 (I): CB 42.900 42.900 40.236 2.664 RESID 53 (I): H 7.520 7.520 7.815 -0.295 RESID 54 (K): N 119.600 119.600 119.367 0.233 RESID 54 (K): HA 4.610 4.610 4.588 0.022 RESID 54 (K): C 175.900 175.900 175.180 0.720 RESID 54 (K): CA 53.300 53.300 54.438 -1.137 RESID 54 (K): CB 33.000 33.000 34.958 -1.958 RESID 54 (K): H 7.940 7.940 7.998 -0.058 RESID 55 (L): N 130.800 130.800 123.915 6.885 RESID 55 (L): HA 3.850 3.850 4.444 -0.594 RESID 55 (L): CA 53.300 53.300 51.337 1.963 RESID 55 (L): CB 42.000 42.000 41.937 0.063 RESID 55 (L): H 10.700 10.700 8.138 2.562 RESID 56 (P): HA 4.600 4.600 4.207 0.393 RESID 56 (P): C 174.600 174.600 176.130 -1.530 RESID 56 (P): CA 61.500 61.500 61.853 -0.353 RESID 56 (P): CB 27.500 27.500 30.022 -2.522 RESID 57 (L): N 121.300 121.300 122.789 -1.489 RESID 57 (L): HA 3.410 3.410 3.834 -0.424 RESID 57 (L): C 179.100 179.100 178.079 1.021 RESID 57 (L): CA 58.200 58.200 58.194 0.006 RESID 57 (L): CB 42.100 42.100 41.721 0.379 RESID 57 (L): H 7.490 7.490 7.787 -0.297 RESID 58 (E): N 119.200 119.200 119.291 -0.091 RESID 58 (E): HA 3.980 3.980 4.047 -0.067 RESID 58 (E): C 178.500 178.500 178.651 -0.151 RESID 58 (E): CA 59.900 59.900 60.184 -0.284 RESID 58 (E): CB 28.700 28.700 28.325 0.375 RESID 58 (E): H 8.860 8.860 8.628 0.232 RESID 59 (K): N 122.100 122.100 120.158 1.942 RESID 59 (K): HA 4.100 4.100 4.069 0.031 RESID 59 (K): C 178.700 178.700 178.961 -0.261 RESID 59 (K): CA 58.900 58.900 59.268 -0.368 RESID 59 (K): CB 32.200 32.200 32.099 0.101 RESID 59 (K): H 7.420 7.420 7.980 -0.560 RESID 60 (W): N 120.000 120.000 118.840 1.160 RESID 60 (W): HA 4.200 4.200 4.469 -0.269 RESID 60 (W): C 178.300 178.300 179.218 -0.918 RESID 60 (W): CA 57.700 57.700 58.532 -0.832 RESID 60 (W): CB 28.600 28.600 28.379 0.221 RESID 60 (W): H 8.140 8.140 8.199 -0.059 RESID 61 (T): N 113.200 113.200 116.227 -3.027 RESID 61 (T): HA 3.870 3.870 4.089 -0.219 RESID 61 (T): C 176.300 176.300 176.871 -0.571 RESID 61 (T): CA 67.100 67.100 67.414 -0.314 RESID 61 (T): CB 68.900 68.900 68.638 0.262 RESID 61 (T): H 8.390 8.390 8.468 -0.078 RESID 62 (Q): N 122.300 122.300 119.672 2.628 RESID 62 (Q): HA 4.040 4.040 4.155 -0.115 RESID 62 (Q): C 177.900 177.900 178.600 -0.700 RESID 62 (Q): CA 59.000 59.000 58.651 0.349 RESID 62 (Q): CB 28.100 28.100 28.335 -0.235 RESID 62 (Q): H 7.810 7.810 7.922 -0.112 RESID 63 (E): N 119.000 119.000 120.621 -1.621 RESID 63 (E): HA 4.070 4.070 4.157 -0.087 RESID 63 (E): C 180.000 180.000 179.807 0.193 RESID 63 (E): CA 60.200 60.200 59.313 0.887 RESID 63 (E): CB 30.400 30.400 29.721 0.679 RESID 63 (E): H 8.410 8.410 8.179 0.231 RESID 64 (V): N 119.600 119.600 120.915 -1.315 RESID 64 (V): HA 4.120 4.120 3.876 0.244 RESID 64 (V): C 180.600 180.600 178.392 2.208 RESID 64 (V): CA 65.400 65.400 66.407 -1.007 RESID 64 (V): CB 31.900 31.900 31.765 0.135 RESID 64 (V): H 8.170 8.170 8.366 -0.196 RESID 65 (N): N 121.700 121.700 119.518 2.182 RESID 65 (N): HA 4.510 4.510 4.515 -0.005 RESID 65 (N): C 177.300 177.300 176.827 0.473 RESID 65 (N): CA 56.300 56.300 55.870 0.430 RESID 65 (N): CB 38.100 38.100 38.167 -0.067 RESID 65 (N): H 8.550 8.550 8.058 0.492 RESID 66 (D): N 118.000 118.000 116.799 1.201 RESID 66 (D): HA 4.770 4.770 4.849 -0.079 RESID 66 (D): C 177.000 177.000 176.293 0.707 RESID 66 (D): CA 54.800 54.800 54.179 0.621 RESID 66 (D): CB 41.300 41.300 40.805 0.495 RESID 66 (D): H 8.470 8.470 7.818 0.652 RESID 67 (G): N 108.600 108.600 106.633 1.967 RESID 67 (G): C 174.800 174.800 175.475 -0.675 RESID 67 (G): CA 46.000 46.000 46.359 -0.360 RESID 67 (G): H 8.100 8.100 7.789 0.311 RESID 68 (K): N 118.900 118.900 119.917 -1.017 RESID 68 (K): HA 4.310 4.310 4.186 0.124 RESID 68 (K): C 175.100 175.100 176.648 -1.548 RESID 68 (K): CA 56.400 56.400 57.531 -1.131 RESID 68 (K): CB 33.500 33.500 33.242 0.258 RESID 68 (K): H 8.400 8.400 8.217 0.183 RESID 69 (A): N 120.400 120.400 119.787 0.613 RESID 69 (A): HA 4.630 4.630 4.919 -0.289 RESID 69 (A): C 175.900 175.900 175.443 0.457 RESID 69 (A): CA 50.500 50.500 50.488 0.012 RESID 69 (A): CB 24.000 24.000 22.354 1.646 RESID 69 (A): H 7.490 7.490 7.687 -0.197 RESID 70 (T): N 109.700 109.700 108.484 1.216 RESID 70 (T): HA 4.750 4.750 4.899 -0.149 RESID 70 (T): C 175.600 175.600 176.092 -0.492 RESID 70 (T): CA 59.600 59.600 60.144 -0.544 RESID 70 (T): CB 70.700 70.700 72.204 -1.504 RESID 70 (T): H 7.930 7.930 8.405 -0.474 RESID 71 (T): N 111.300 111.300 113.880 -2.580 RESID 71 (T): HA 4.110 4.110 4.015 0.095 RESID 71 (T): C 177.500 177.500 176.634 0.866 RESID 71 (T): CA 65.100 65.100 65.589 -0.489 RESID 71 (T): CB 68.900 68.900 68.519 0.381 RESID 71 (T): H 9.030 9.030 8.389 0.641 RESID 72 (E): N 122.300 122.300 120.945 1.355 RESID 72 (E): HA 3.860 3.860 4.118 -0.258 RESID 72 (E): C 177.500 177.500 179.009 -1.509 RESID 72 (E): CA 59.900 59.900 59.443 0.457 RESID 72 (E): CB 29.000 29.000 28.157 0.843 RESID 72 (E): H 8.830 8.830 8.967 -0.137 RESID 73 (Q): N 116.900 116.900 119.502 -2.602 RESID 73 (Q): HA 3.630 3.630 3.830 -0.200 RESID 73 (Q): C 174.000 174.000 177.421 -3.421 RESID 73 (Q): CA 58.000 58.000 58.492 -0.492 RESID 73 (Q): CB 28.600 28.600 28.301 0.299 RESID 73 (Q): H 7.280 7.280 8.321 -1.041 RESID 74 (Y): N 112.700 112.700 113.771 -1.071 RESID 74 (Y): HA 4.080 4.080 4.179 -0.099 RESID 74 (Y): C 173.900 173.900 176.550 -2.650 RESID 74 (Y): CA 56.800 56.800 58.784 -1.984 RESID 74 (Y): CB 40.300 40.300 39.610 0.690 RESID 74 (Y): H 6.310 6.310 7.732 -1.422 RESID 75 (F): N 108.000 108.000 116.671 -8.671 RESID 75 (F): HA 4.660 4.660 4.392 0.268 RESID 75 (F): C 177.900 177.900 174.427 3.473 RESID 75 (F): CA 57.400 57.400 59.021 -1.621 RESID 75 (F): CB 39.700 39.700 38.670 1.030 RESID 75 (F): H 7.760 7.760 8.040 -0.280 RESID 76 (V): N 120.700 120.700 120.044 0.656 RESID 76 (V): HA 4.770 4.770 4.325 0.445 RESID 76 (V): C 180.000 180.000 176.683 3.317 RESID 76 (V): CA 62.900 62.900 61.358 1.542 RESID 76 (V): CB 31.200 31.200 32.721 -1.521 RESID 76 (V): H 7.010 7.010 7.423 -0.413 RESID 77 (L): N 131.600 131.600 128.470 3.130 RESID 77 (L): HA 4.030 4.030 4.028 0.002 RESID 77 (L): C 179.000 179.000 179.050 -0.050 RESID 77 (L): CA 59.100 59.100 58.734 0.366 RESID 77 (L): CB 41.000 41.000 41.090 -0.090 RESID 77 (L): H 8.860 8.860 8.834 0.026 RESID 78 (K): N 116.700 116.700 118.586 -1.886 RESID 78 (K): HA 4.210 4.210 4.029 0.181 RESID 78 (K): C 178.000 178.000 178.737 -0.737 RESID 78 (K): CA 59.100 59.100 59.076 0.024 RESID 78 (K): CB 31.100 31.100 31.673 -0.573 RESID 78 (K): H 9.540 9.540 8.293 1.247 RESID 79 (N): N 121.500 121.500 119.948 1.552 RESID 79 (N): HA 4.650 4.650 4.446 0.204 RESID 79 (N): C 176.200 176.200 177.500 -1.300 RESID 79 (N): CA 54.600 54.600 55.579 -0.979 RESID 79 (N): CB 37.200 37.200 37.882 -0.682 RESID 79 (N): H 7.340 7.340 7.755 -0.415 RESID 80 (L): N 124.300 124.300 121.930 2.370 RESID 80 (L): HA 4.030 4.030 4.017 0.013 RESID 80 (L): C 178.700 178.700 178.191 0.509 RESID 80 (L): CA 58.800 58.800 58.282 0.518 RESID 80 (L): CB 40.800 40.800 41.684 -0.885 RESID 80 (L): H 8.260 8.260 8.584 -0.324 RESID 81 (A): N 118.100 118.100 120.256 -2.156 RESID 81 (A): HA 3.870 3.870 3.898 -0.028 RESID 81 (A): C 177.600 177.600 179.077 -1.477 RESID 81 (A): CA 55.200 55.200 54.970 0.230 RESID 81 (A): CB 17.300 17.300 17.955 -0.655 RESID 81 (A): H 8.580 8.580 7.801 0.779 RESID 82 (A): N 119.800 119.800 121.447 -1.647 RESID 82 (A): HA 4.210 4.210 3.953 0.257 RESID 82 (A): C 180.700 180.700 179.497 1.203 RESID 82 (A): CA 55.400 55.400 54.707 0.693 RESID 82 (A): CB 17.900 17.900 18.424 -0.524 RESID 82 (A): H 7.230 7.230 7.617 -0.387 RESID 83 (R): N 118.300 118.300 118.865 -0.565 RESID 83 (R): HA 4.340 4.340 4.134 0.206 RESID 83 (R): C 180.500 180.500 178.940 1.560 RESID 83 (R): CA 58.500 58.500 58.196 0.304 RESID 83 (R): CB 31.900 31.900 29.945 1.955 RESID 83 (R): H 8.510 8.510 7.739 0.771 RESID 84 (I): N 121.300 121.300 120.363 0.937 RESID 84 (I): HA 3.380 3.380 3.575 -0.195 RESID 84 (I): C 177.300 177.300 177.647 -0.347 RESID 84 (I): CA 66.200 66.200 65.713 0.486 RESID 84 (I): CB 37.700 37.700 37.351 0.349 RESID 84 (I): H 8.340 8.340 8.297 0.043 RESID 85 (D): N 120.200 120.200 119.209 0.991 RESID 85 (D): HA 4.410 4.410 4.256 0.154 RESID 85 (D): C 180.200 180.200 178.261 1.939 RESID 85 (D): CA 58.000 58.000 57.522 0.478 RESID 85 (D): CB 39.500 39.500 40.839 -1.339 RESID 85 (D): H 8.330 8.330 7.824 0.506 RESID 86 (E): N 121.100 121.100 120.319 0.781 RESID 86 (E): HA 4.120 4.120 4.081 0.039 RESID 86 (E): C 179.800 179.800 178.871 0.929 RESID 86 (E): CA 59.300 59.300 59.255 0.045 RESID 86 (E): CB 29.500 29.500 29.756 -0.256 RESID 86 (E): H 8.060 8.060 7.769 0.291 RESID 87 (L): N 122.700 122.700 119.163 3.537 RESID 87 (L): HA 4.200 4.200 4.067 0.133 RESID 87 (L): C 180.500 180.500 179.194 1.306 RESID 87 (L): CA 58.200 58.200 57.393 0.807 RESID 87 (L): CB 42.100 42.100 41.905 0.195 RESID 87 (L): H 8.090 8.090 7.867 0.223 RESID 88 (V): N 122.800 122.800 119.861 2.939 RESID 88 (V): HA 3.540 3.540 3.685 -0.145 RESID 88 (V): C 179.200 179.200 177.784 1.416 RESID 88 (V): CA 66.800 66.800 66.561 0.239 RESID 88 (V): CB 32.300 32.300 31.160 1.140 RESID 88 (V): H 9.030 9.030 8.028 1.002 RESID 89 (A): N 122.900 122.900 122.804 0.096 RESID 89 (A): HA 4.220 4.220 3.921 0.299 RESID 89 (A): C 180.000 180.000 178.923 1.077 RESID 89 (A): CA 54.700 54.700 55.320 -0.620 RESID 89 (A): CB 18.000 18.000 18.074 -0.074 RESID 89 (A): H 8.170 8.170 7.867 0.303 RESID 90 (A): N 120.100 120.100 119.812 0.288 RESID 90 (A): HA 4.270 4.270 4.082 0.188 RESID 90 (A): C 179.200 179.200 179.087 0.113 RESID 90 (A): CA 53.900 53.900 54.642 -0.742 RESID 90 (A): CB 18.500 18.500 18.450 0.050 RESID 90 (A): H 7.820 7.820 7.942 -0.122 RESID 91 (K): N 118.900 118.900 118.724 0.176 RESID 91 (K): HA 4.190 4.190 4.165 0.025 RESID 91 (K): C 178.400 178.400 178.321 0.079 RESID 91 (K): CA 58.500 58.500 57.739 0.761 RESID 91 (K): CB 32.400 32.400 32.603 -0.203 RESID 91 (K): H 7.660 7.660 7.600 0.060 RESID 92 (G): N 107.200 107.200 106.895 0.305 RESID 92 (G): C 174.700 174.700 174.580 0.120 RESID 92 (G): CA 46.000 46.000 45.584 0.416 RESID 92 (G): H 8.090 8.090 7.919 0.171 RESID 93 (A): N 123.300 123.300 118.384 4.916 RESID 93 (A): HA 4.320 4.320 4.274 0.046 RESID 93 (A): C 178.300 178.300 175.462 2.838 RESID 93 (A): CA 53.100 53.100 52.116 0.984 RESID 93 (A): CB 19.000 19.000 19.282 -0.282 RESID 93 (A): H 7.900 7.900 7.880 0.020 RESID 94 (L): N 119.800 119.800 120.829 -1.029 RESID 94 (L): HA 4.290 4.290 4.136 0.154 RESID 94 (L): C 177.900 177.900 177.255 0.645 RESID 94 (L): CA 55.900 55.900 55.096 0.804 RESID 94 (L): CB 42.300 42.300 41.486 0.814 RESID 94 (L): H 7.940 7.940 7.814 0.126 RESID 95 (E): N 120.100 120.100 114.264 5.836 RESID 95 (E): HA 4.190 4.190 3.864 0.326 RESID 95 (E): C 176.500 176.500 175.463 1.037 RESID 95 (E): CA 56.900 56.900 57.425 -0.525 RESID 95 (E): CB 30.200 30.200 28.703 1.497 RESID 95 (E): H 8.130 8.130 8.848 -0.718 RESID 96 (H): N 119.200 119.200 114.098 5.102 RESID 96 (H): CA 56.300 56.300 56.652 -0.352 RESID 96 (H): CB 30.300 30.300 28.641 1.659 RESID 96 (H): H 8.160 8.160 7.595 0.565 N HA C CA CB H RESID 3 (S): -2.219 0.182 -0.857 -0.390 0.744 0.357 RESID 4 (T): -1.611 -0.031 -0.254 0.823 -1.536 0.040 RESID 5 (F): -0.853 -0.438 ----- 1.605 -0.170 0.678 RESID 6 (D): 0.571 -0.051 0.674 0.263 0.459 0.293 RESID 7 (R): -0.702 0.010 0.591 0.610 1.202 0.458 RESID 8 (V): 1.061 -0.191 -1.027 0.096 0.027 0.262 RESID 9 (A): 2.185 -0.322 -0.811 0.399 -0.557 0.608 RESID 10 (T): -1.848 -0.209 -0.976 0.138 0.379 0.140 RESID 11 (I): 0.409 0.181 1.595 -0.004 1.020 -0.014 RESID 12 (I): 2.699 -0.214 -1.097 1.626 0.416 0.758 RESID 13 (A): -0.287 -0.100 0.793 0.590 0.276 0.481 RESID 14 (E): -1.973 0.022 -0.061 0.133 0.580 0.350 RESID 15 (T): 0.924 -0.090 0.332 1.387 -0.425 0.251 RESID 16 (C): -3.294 -0.044 0.049 0.750 0.884 0.071 RESID 17 (D): -0.909 -0.160 0.279 -0.108 -1.091 -0.224 RESID 18 (I): -1.190 -0.018 5.377 0.923 2.820 -0.041 RESID 19 (P): ----- -0.075 ----- -0.570 0.145 ----- RESID 20 (R): 2.387 -0.021 0.228 -0.139 -0.339 0.342 RESID 21 (E): -0.053 0.110 -0.210 0.009 -0.456 1.024 RESID 22 (T): -0.471 -0.011 -1.479 0.027 0.441 0.080 RESID 23 (I): -3.123 -0.394 0.049 1.873 1.460 0.191 RESID 24 (T): 0.229 0.315 ----- 0.420 -0.021 0.415 RESID 25 (P): ----- 0.469 -0.863 0.606 0.459 ----- RESID 26 (E): -4.977 -0.190 1.080 1.046 -0.076 -0.912 RESID 27 (S): 1.600 -0.228 -1.315 2.091 -0.164 0.623 RESID 28 (H): 2.754 -0.146 2.238 -0.189 1.808 1.693 RESID 29 (A): -1.352 -0.100 -2.311 0.661 0.082 0.813 RESID 30 (I): -1.779 -0.250 -0.822 -0.482 0.042 0.967 RESID 31 (D): 1.504 -0.245 ----- 0.631 -1.200 -0.113 RESID 32 (D): -4.659 0.432 -0.618 -0.002 0.245 0.397 RESID 33 (L): -4.373 0.147 -0.396 -0.557 -1.346 -0.589 RESID 34 (G): -0.013 ----- 0.104 1.813 ----- -0.477 RESID 35 (I): 0.586 -0.163 0.462 1.824 -1.502 0.373 RESID 36 (D): -0.267 0.204 -0.358 -1.646 -0.435 0.395 RESID 37 (S): -6.023 -0.251 -1.022 -0.520 2.801 0.076 RESID 38 (L): 2.104 0.144 1.405 0.143 -0.471 -0.217 RESID 39 (D): 2.017 -0.226 0.165 0.060 0.362 0.856 RESID 40 (F): -2.919 -0.338 0.827 1.269 -0.939 0.422 RESID 41 (L): -0.722 0.211 1.082 0.069 0.298 -0.101 RESID 42 (D): 0.176 0.308 1.107 -0.472 -0.067 -0.345 RESID 43 (I): 2.823 -0.146 -0.568 0.093 0.110 0.656 RESID 44 (A): -0.163 -0.013 -0.926 0.757 0.333 0.838 RESID 45 (F): -0.506 -0.148 0.598 1.554 0.567 0.112 RESID 46 (A): -2.027 0.068 1.750 -0.161 1.151 0.065 RESID 47 (I): 3.806 0.070 -0.750 0.360 0.327 1.034 RESID 48 (D): 3.329 0.097 1.329 0.092 0.427 0.681 RESID 49 (K): -1.091 -0.019 -0.143 -0.298 0.184 -0.055 RESID 50 (A): -0.991 -0.094 0.567 0.182 0.318 0.598 RESID 51 (F): -3.504 0.111 0.683 0.110 0.788 0.539 RESID 52 (G): 4.215 ----- 0.840 1.748 ----- 0.374 RESID 53 (I): -2.334 0.065 0.278 -0.676 2.664 -0.295 RESID 54 (K): 0.233 0.022 0.720 -1.137 -1.958 -0.058 RESID 55 (L): 6.885 -0.594 ----- 1.963 0.063 2.562 RESID 56 (P): ----- 0.393 -1.530 -0.353 -2.522 ----- RESID 57 (L): -1.489 -0.424 1.021 0.006 0.379 -0.297 RESID 58 (E): -0.091 -0.067 -0.151 -0.284 0.375 0.232 RESID 59 (K): 1.942 0.031 -0.261 -0.368 0.101 -0.560 RESID 60 (W): 1.160 -0.269 -0.918 -0.832 0.221 -0.059 RESID 61 (T): -3.027 -0.219 -0.571 -0.314 0.262 -0.078 RESID 62 (Q): 2.628 -0.115 -0.700 0.349 -0.235 -0.112 RESID 63 (E): -1.621 -0.087 0.193 0.887 0.679 0.231 RESID 64 (V): -1.315 0.244 2.208 -1.007 0.135 -0.196 RESID 65 (N): 2.182 -0.005 0.473 0.430 -0.067 0.492 RESID 66 (D): 1.201 -0.079 0.707 0.621 0.495 0.652 RESID 67 (G): 1.967 ----- -0.675 -0.360 ----- 0.311 RESID 68 (K): -1.017 0.124 -1.548 -1.131 0.258 0.183 RESID 69 (A): 0.613 -0.289 0.457 0.012 1.646 -0.197 RESID 70 (T): 1.216 -0.149 -0.492 -0.544 -1.504 -0.474 RESID 71 (T): -2.580 0.095 0.866 -0.489 0.381 0.641 RESID 72 (E): 1.355 -0.258 -1.509 0.457 0.843 -0.137 RESID 73 (Q): -2.602 -0.200 -3.421 -0.492 0.299 -1.041 RESID 74 (Y): -1.071 -0.099 -2.650 -1.984 0.690 -1.422 RESID 75 (F): -8.671 0.268 3.473 -1.621 1.030 -0.280 RESID 76 (V): 0.656 0.445 3.317 1.542 -1.521 -0.413 RESID 77 (L): 3.130 0.002 -0.050 0.366 -0.090 0.026 RESID 78 (K): -1.886 0.181 -0.737 0.024 -0.573 1.247 RESID 79 (N): 1.552 0.204 -1.300 -0.979 -0.682 -0.415 RESID 80 (L): 2.370 0.013 0.509 0.518 -0.885 -0.324 RESID 81 (A): -2.156 -0.028 -1.477 0.230 -0.655 0.779 RESID 82 (A): -1.647 0.257 1.203 0.693 -0.524 -0.387 RESID 83 (R): -0.565 0.206 1.560 0.304 1.955 0.771 RESID 84 (I): 0.937 -0.195 -0.347 0.486 0.349 0.043 RESID 85 (D): 0.991 0.154 1.939 0.478 -1.339 0.506 RESID 86 (E): 0.781 0.039 0.929 0.045 -0.256 0.291 RESID 87 (L): 3.537 0.133 1.306 0.807 0.195 0.223 RESID 88 (V): 2.939 -0.145 1.416 0.239 1.140 1.002 RESID 89 (A): 0.096 0.299 1.077 -0.620 -0.074 0.303 RESID 90 (A): 0.288 0.188 0.113 -0.742 0.050 -0.122 RESID 91 (K): 0.176 0.025 0.079 0.761 -0.203 0.060 RESID 92 (G): 0.305 ----- 0.120 0.416 ----- 0.171 RESID 93 (A): 4.916 0.046 2.838 0.984 -0.282 0.020 RESID 94 (L): -1.029 0.154 0.645 0.804 0.814 0.126 RESID 95 (E): 5.836 0.326 1.037 -0.525 1.497 -0.718 RESID 96 (H): 5.102 ----- ----- -0.352 1.659 0.565 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 91 Average Difference: -0.037 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 98 Average Difference: -0.017 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 1.331 ppm Count: 89 Average Difference: -0.203 +/- 1.323 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 95 Average Difference: -0.207 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 91 Average Difference: -0.176 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 91 Average Difference: -0.210 +/- 0.565 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.443 0.137 RESID 2 (T): C 174.500 174.500 174.869 -0.369 RESID 2 (T): CA 61.700 61.700 61.921 -0.221 RESID 2 (T): CB 70.400 70.400 69.679 0.721 RESID 3 (S): N 120.600 120.600 115.911 4.689 RESID 3 (S): HA 4.770 4.770 4.740 0.030 RESID 3 (S): C 175.100 175.100 174.657 0.443 RESID 3 (S): CA 58.300 58.300 57.072 1.228 RESID 3 (S): CB 65.000 65.000 64.076 0.924 RESID 3 (S): H 9.090 9.090 8.143 0.947 RESID 4 (T): N 120.500 120.500 120.920 -0.420 RESID 4 (T): HA 4.230 4.230 4.443 -0.213 RESID 4 (T): C 176.200 176.200 175.939 0.261 RESID 4 (T): CA 67.700 67.700 66.485 1.215 RESID 4 (T): CB 67.500 67.500 69.153 -1.653 RESID 4 (T): H 8.890 8.890 8.915 -0.025 RESID 5 (F): N 121.100 121.100 122.620 -1.520 RESID 5 (F): HA 3.800 3.800 4.245 -0.445 RESID 5 (F): CA 62.700 62.700 61.499 1.201 RESID 5 (F): CB 38.700 38.700 38.970 -0.270 RESID 5 (F): H 9.110 9.110 7.927 1.183 RESID 6 (D): N 119.800 119.800 119.116 0.684 RESID 6 (D): HA 3.840 3.840 4.168 -0.328 RESID 6 (D): C 179.200 179.200 178.597 0.603 RESID 6 (D): CA 57.900 57.900 57.460 0.440 RESID 6 (D): CB 40.900 40.900 40.431 0.469 RESID 6 (D): H 8.120 8.120 8.742 -0.622 RESID 7 (R): N 119.200 119.200 119.938 -0.738 RESID 7 (R): HA 4.070 4.070 4.036 0.034 RESID 7 (R): C 179.400 179.400 178.885 0.515 RESID 7 (R): CA 59.300 59.300 58.642 0.658 RESID 7 (R): CB 31.100 31.100 29.808 1.292 RESID 7 (R): H 8.020 8.020 7.682 0.338 RESID 8 (V): N 120.600 120.600 119.273 1.327 RESID 8 (V): HA 3.510 3.510 3.707 -0.197 RESID 8 (V): C 176.800 176.800 177.735 -0.935 RESID 8 (V): CA 67.000 67.000 66.831 0.169 RESID 8 (V): CB 31.600 31.600 31.438 0.162 RESID 8 (V): H 8.520 8.520 8.248 0.272 RESID 9 (A): N 122.800 122.800 121.645 1.155 RESID 9 (A): HA 3.670 3.670 3.730 -0.060 RESID 9 (A): C 179.000 179.000 179.535 -0.535 RESID 9 (A): CA 55.800 55.800 55.454 0.346 RESID 9 (A): CB 17.200 17.200 17.716 -0.516 RESID 9 (A): H 8.920 8.920 8.187 0.733 RESID 10 (T): N 114.300 114.300 115.941 -1.641 RESID 10 (T): HA 3.800 3.800 3.987 -0.187 RESID 10 (T): C 175.500 175.500 176.550 -1.050 RESID 10 (T): CA 67.400 67.400 67.072 0.328 RESID 10 (T): CB 68.900 68.900 68.565 0.335 RESID 10 (T): H 7.790 7.790 7.461 0.329 RESID 11 (I): N 122.100 122.100 121.973 0.127 RESID 11 (I): HA 3.880 3.880 3.593 0.287 RESID 11 (I): C 179.700 179.700 178.435 1.265 RESID 11 (I): CA 65.500 65.500 65.689 -0.189 RESID 11 (I): CB 38.600 38.600 37.701 0.899 RESID 11 (I): H 7.760 7.760 8.112 -0.352 RESID 12 (I): N 123.100 123.100 119.201 3.899 RESID 12 (I): HA 3.410 3.410 3.597 -0.187 RESID 12 (I): C 176.800 176.800 177.612 -0.812 RESID 12 (I): CA 67.000 67.000 65.002 1.998 RESID 12 (I): CB 37.900 37.900 37.358 0.542 RESID 12 (I): H 8.750 8.750 8.048 0.702 RESID 13 (A): N 122.600 122.600 123.090 -0.490 RESID 13 (A): HA 4.280 4.280 4.197 0.083 RESID 13 (A): C 180.700 180.700 180.350 0.350 RESID 13 (A): CA 55.700 55.700 55.019 0.681 RESID 13 (A): CB 18.600 18.600 18.315 0.285 RESID 13 (A): H 8.430 8.430 7.665 0.765 RESID 14 (E): N 114.500 114.500 116.905 -2.405 RESID 14 (E): HA 4.190 4.190 4.180 0.010 RESID 14 (E): C 179.100 179.100 178.982 0.118 RESID 14 (E): CA 58.400 58.400 58.404 -0.003 RESID 14 (E): CB 30.000 30.000 29.270 0.730 RESID 14 (E): H 8.290 8.290 8.099 0.191 RESID 15 (T): N 115.500 115.500 114.201 1.299 RESID 15 (T): HA 4.080 4.080 4.142 -0.062 RESID 15 (T): C 176.200 176.200 175.849 0.351 RESID 15 (T): CA 66.500 66.500 65.461 1.039 RESID 15 (T): CB 69.400 69.400 69.288 0.112 RESID 15 (T): H 8.390 8.390 8.073 0.317 RESID 16 (C): N 116.000 116.000 117.443 -1.443 RESID 16 (C): HA 4.570 4.570 4.751 -0.181 RESID 16 (C): C 173.700 173.700 173.902 -0.202 RESID 16 (C): CA 59.200 59.200 57.778 1.422 RESID 16 (C): CB 29.600 29.600 28.166 1.434 RESID 16 (C): H 8.130 8.130 7.884 0.246 RESID 17 (D): N 119.900 119.900 119.587 0.313 RESID 17 (D): HA 4.410 4.410 4.412 -0.002 RESID 17 (D): C 174.700 174.700 175.045 -0.345 RESID 17 (D): CA 55.200 55.200 55.055 0.145 RESID 17 (D): CB 38.900 38.900 39.835 -0.935 RESID 17 (D): H 7.740 7.740 7.908 -0.168 RESID 18 (I): N 119.100 119.100 119.140 -0.040 RESID 18 (I): HA 4.590 4.590 4.487 0.103 RESID 18 (I): C 179.400 179.400 174.218 5.182 RESID 18 (I): CA 57.800 57.800 57.199 0.601 RESID 18 (I): CB 42.000 42.000 37.742 4.258 RESID 18 (I): H 7.410 7.410 7.586 -0.176 RESID 19 (P): HA 4.370 4.370 4.374 -0.004 RESID 19 (P): CA 63.100 63.100 63.297 -0.197 RESID 19 (P): CB 32.100 32.100 32.182 -0.082 RESID 20 (R): N 129.100 129.100 125.703 3.397 RESID 20 (R): HA 3.860 3.860 3.929 -0.069 RESID 20 (R): C 178.500 178.500 178.382 0.118 RESID 20 (R): CA 58.800 58.800 59.429 -0.629 RESID 20 (R): CB 29.500 29.500 29.946 -0.446 RESID 20 (R): H 9.150 9.150 8.793 0.357 RESID 21 (E): N 117.300 117.300 115.370 1.930 RESID 21 (E): HA 4.300 4.300 4.139 0.161 RESID 21 (E): C 177.200 177.200 177.294 -0.094 RESID 21 (E): CA 58.600 58.600 58.767 -0.167 RESID 21 (E): CB 28.500 28.500 28.885 -0.385 RESID 21 (E): H 9.820 9.820 8.569 1.251 RESID 22 (T): N 110.200 110.200 108.729 1.471 RESID 22 (T): HA 4.340 4.340 4.311 0.029 RESID 22 (T): C 173.000 173.000 175.239 -2.239 RESID 22 (T): CA 62.300 62.300 62.138 0.162 RESID 22 (T): CB 70.000 70.000 69.404 0.596 RESID 22 (T): H 7.780 7.780 7.505 0.275 RESID 23 (I): N 122.600 122.600 125.531 -2.931 RESID 23 (I): HA 4.000 4.000 4.103 -0.103 RESID 23 (I): C 174.700 174.700 175.783 -1.083 RESID 23 (I): CA 62.600 62.600 61.663 0.937 RESID 23 (I): CB 38.500 38.500 37.271 1.229 RESID 23 (I): H 7.590 7.590 7.254 0.336 RESID 24 (T): N 118.600 118.600 120.905 -2.305 RESID 24 (T): HA 5.290 5.290 4.982 0.307 RESID 24 (T): CA 59.000 59.000 59.111 -0.111 RESID 24 (T): CB 69.800 69.800 69.224 0.577 RESID 24 (T): H 8.580 8.580 7.855 0.725 RESID 25 (P): HA 3.770 3.770 4.057 -0.287 RESID 25 (P): C 176.200 176.200 177.685 -1.485 RESID 25 (P): CA 64.900 64.900 64.952 -0.052 RESID 25 (P): CB 31.800 31.800 31.569 0.231 RESID 26 (E): N 110.900 110.900 114.611 -3.711 RESID 26 (E): HA 4.170 4.170 4.389 -0.219 RESID 26 (E): C 176.900 176.900 176.064 0.836 RESID 26 (E): CA 56.300 56.300 55.654 0.646 RESID 26 (E): CB 29.500 29.500 28.890 0.610 RESID 26 (E): H 7.380 7.380 8.653 -1.273 RESID 27 (S): N 118.100 118.100 116.143 1.957 RESID 27 (S): HA 4.300 4.300 4.434 -0.134 RESID 27 (S): C 172.100 172.100 173.626 -1.526 RESID 27 (S): CA 61.000 61.000 58.261 2.739 RESID 27 (S): CB 64.200 64.200 63.665 0.535 RESID 27 (S): H 8.040 8.040 7.459 0.581 RESID 28 (H): N 128.200 128.200 128.160 0.040 RESID 28 (H): HA 4.740 4.740 5.066 -0.326 RESID 28 (H): C 178.200 178.200 176.012 2.188 RESID 28 (H): CA 56.300 56.300 55.925 0.375 RESID 28 (H): CB 32.600 32.600 31.797 0.803 RESID 28 (H): H 10.680 10.680 8.984 1.696 RESID 29 (A): N 130.100 130.100 131.487 -1.387 RESID 29 (A): HA 3.950 3.950 4.150 -0.200 RESID 29 (A): C 175.700 175.700 178.701 -3.001 RESID 29 (A): CA 55.900 55.900 55.755 0.145 RESID 29 (A): CB 18.800 18.800 19.307 -0.507 RESID 29 (A): H 9.270 9.270 8.808 0.462 RESID 30 (I): N 113.300 113.300 116.886 -3.586 RESID 30 (I): HA 4.210 4.210 4.224 -0.014 RESID 30 (I): C 177.200 177.200 177.949 -0.749 RESID 30 (I): CA 62.900 62.900 64.242 -1.342 RESID 30 (I): CB 39.100 39.100 38.396 0.704 RESID 30 (I): H 8.540 8.540 7.816 0.724 RESID 31 (D): N 120.600 120.600 119.754 0.846 RESID 31 (D): HA 4.180 4.180 4.401 -0.221 RESID 31 (D): CA 57.500 57.500 57.385 0.115 RESID 31 (D): CB 40.000 40.000 41.099 -1.099 RESID 31 (D): H 8.480 8.480 8.325 0.155 RESID 32 (D): N 114.200 114.200 118.928 -4.728 RESID 32 (D): HA 5.060 5.060 4.648 0.412 RESID 32 (D): C 177.500 177.500 178.354 -0.854 RESID 32 (D): CA 56.000 56.000 56.097 -0.097 RESID 32 (D): CB 42.200 42.200 41.891 0.309 RESID 32 (D): H 8.450 8.450 8.099 0.351 RESID 33 (L): N 114.000 114.000 119.155 -5.155 RESID 33 (L): HA 4.470 4.470 4.325 0.145 RESID 33 (L): C 177.400 177.400 177.959 -0.559 RESID 33 (L): CA 54.900 54.900 55.843 -0.943 RESID 33 (L): CB 41.200 41.200 42.668 -1.468 RESID 33 (L): H 7.230 7.230 7.922 -0.692 RESID 34 (G): N 107.000 107.000 107.401 -0.401 RESID 34 (G): C 174.500 174.500 174.157 0.343 RESID 34 (G): CA 46.900 46.900 45.313 1.587 RESID 34 (G): H 7.330 7.330 7.875 -0.545 RESID 35 (I): N 120.700 120.700 120.641 0.059 RESID 35 (I): HA 4.110 4.110 4.262 -0.152 RESID 35 (I): C 175.300 175.300 174.642 0.658 RESID 35 (I): CA 62.000 62.000 60.210 1.790 RESID 35 (I): CB 37.900 37.900 39.700 -1.800 RESID 35 (I): H 7.820 7.820 7.962 -0.142 RESID 36 (D): N 126.800 126.800 127.851 -1.051 RESID 36 (D): HA 4.840 4.840 4.678 0.162 RESID 36 (D): C 177.100 177.100 177.336 -0.236 RESID 36 (D): CA 52.600 52.600 53.078 -0.478 RESID 36 (D): CB 42.500 42.500 43.399 -0.899 RESID 36 (D): H 8.780 8.780 8.228 0.552 RESID 37 (S): N 114.000 114.000 117.925 -3.925 RESID 37 (S): HA 4.170 4.170 4.397 -0.227 RESID 37 (S): C 175.700 175.700 176.669 -0.969 RESID 37 (S): CA 60.700 60.700 61.516 -0.816 RESID 37 (S): CB 65.800 65.800 62.977 2.822 RESID 37 (S): H 8.750 8.750 8.517 0.233 RESID 38 (L): N 123.200 123.200 119.546 3.654 RESID 38 (L): HA 4.220 4.220 4.036 0.184 RESID 38 (L): C 180.200 180.200 178.794 1.406 RESID 38 (L): CA 57.800 57.800 57.575 0.225 RESID 38 (L): CB 41.000 41.000 41.714 -0.714 RESID 38 (L): H 8.030 8.030 8.084 -0.054 RESID 39 (D): N 121.500 121.500 119.448 2.052 RESID 39 (D): HA 4.440 4.440 4.495 -0.055 RESID 39 (D): C 179.000 179.000 178.497 0.503 RESID 39 (D): CA 57.200 57.200 57.548 -0.348 RESID 39 (D): CB 41.200 41.200 40.786 0.414 RESID 39 (D): H 8.390 8.390 7.539 0.851 RESID 40 (F): N 118.900 118.900 120.654 -1.754 RESID 40 (F): HA 4.050 4.050 4.371 -0.321 RESID 40 (F): C 177.500 177.500 176.833 0.667 RESID 40 (F): CA 61.800 61.800 60.405 1.395 RESID 40 (F): CB 38.400 38.400 39.513 -1.113 RESID 40 (F): H 8.640 8.640 8.218 0.422 RESID 41 (L): N 118.800 118.800 120.237 -1.437 RESID 41 (L): HA 3.980 3.980 3.684 0.296 RESID 41 (L): C 179.300 179.300 178.523 0.777 RESID 41 (L): CA 58.400 58.400 58.461 -0.061 RESID 41 (L): CB 41.000 41.000 41.204 -0.204 RESID 41 (L): H 7.660 7.660 8.168 -0.508 RESID 42 (D): N 119.700 119.700 118.726 0.974 RESID 42 (D): HA 4.590 4.590 4.755 -0.165 RESID 42 (D): C 179.800 179.800 178.671 1.129 RESID 42 (D): CA 57.600 57.600 57.256 0.344 RESID 42 (D): CB 40.300 40.300 40.872 -0.572 RESID 42 (D): H 7.320 7.320 7.879 -0.559 RESID 43 (I): N 122.700 122.700 119.553 3.147 RESID 43 (I): HA 3.520 3.520 3.619 -0.099 RESID 43 (I): C 177.100 177.100 177.453 -0.353 RESID 43 (I): CA 65.200 65.200 64.592 0.608 RESID 43 (I): CB 37.900 37.900 37.303 0.597 RESID 43 (I): H 8.090 8.090 7.212 0.878 RESID 44 (A): N 122.600 122.600 122.800 -0.200 RESID 44 (A): HA 3.860 3.860 4.073 -0.213 RESID 44 (A): C 178.500 178.500 179.639 -1.139 RESID 44 (A): CA 55.700 55.700 54.824 0.876 RESID 44 (A): CB 18.300 18.300 17.892 0.408 RESID 44 (A): H 8.830 8.830 7.950 0.880 RESID 45 (F): N 117.300 117.300 118.422 -1.122 RESID 45 (F): HA 4.500 4.500 4.166 0.334 RESID 45 (F): C 178.300 178.300 177.652 0.648 RESID 45 (F): CA 60.600 60.600 60.991 -0.391 RESID 45 (F): CB 38.700 38.700 38.396 0.304 RESID 45 (F): H 8.090 8.090 7.698 0.392 RESID 46 (A): N 121.600 121.600 123.511 -1.911 RESID 46 (A): HA 4.170 4.170 4.115 0.055 RESID 46 (A): C 181.400 181.400 179.597 1.803 RESID 46 (A): CA 55.000 55.000 55.194 -0.194 RESID 46 (A): CB 19.200 19.200 18.150 1.050 RESID 46 (A): H 7.780 7.780 7.832 -0.052 RESID 47 (I): N 122.900 122.900 118.336 4.564 RESID 47 (I): HA 3.780 3.780 3.773 0.007 RESID 47 (I): C 177.000 177.000 177.465 -0.465 RESID 47 (I): CA 66.000 66.000 65.597 0.402 RESID 47 (I): CB 38.000 38.000 37.519 0.481 RESID 47 (I): H 8.960 8.960 8.253 0.707 RESID 48 (D): N 123.900 123.900 121.613 2.287 RESID 48 (D): HA 4.370 4.370 4.523 -0.153 RESID 48 (D): C 180.200 180.200 178.543 1.657 RESID 48 (D): CA 57.700 57.700 57.712 -0.012 RESID 48 (D): CB 40.300 40.300 41.016 -0.716 RESID 48 (D): H 8.950 8.950 8.053 0.897 RESID 49 (K): N 117.500 117.500 118.299 -0.799 RESID 49 (K): HA 4.020 4.020 4.137 -0.117 RESID 49 (K): C 178.800 178.800 178.801 -0.001 RESID 49 (K): CA 58.600 58.600 58.436 0.164 RESID 49 (K): CB 32.600 32.600 32.462 0.138 RESID 49 (K): H 7.590 7.590 7.655 -0.065 RESID 50 (A): N 121.100 121.100 122.350 -1.250 RESID 50 (A): HA 4.030 4.030 4.123 -0.093 RESID 50 (A): C 179.400 179.400 179.005 0.395 RESID 50 (A): CA 54.600 54.600 54.550 0.050 RESID 50 (A): CB 19.100 19.100 18.748 0.352 RESID 50 (A): H 8.180 8.180 7.602 0.578 RESID 51 (F): N 111.600 111.600 114.774 -3.174 RESID 51 (F): HA 4.540 4.540 4.349 0.191 RESID 51 (F): C 176.200 176.200 175.960 0.240 RESID 51 (F): CA 58.400 58.400 58.977 -0.577 RESID 51 (F): CB 40.500 40.500 39.509 0.991 RESID 51 (F): H 8.620 8.620 7.965 0.655 RESID 52 (G): N 112.100 112.100 107.188 4.912 RESID 52 (G): C 174.900 174.900 174.178 0.722 RESID 52 (G): CA 47.500 47.500 45.635 1.865 RESID 52 (G): H 8.140 8.140 7.848 0.292 RESID 53 (I): N 111.000 111.000 113.239 -2.239 RESID 53 (I): HA 4.670 4.670 4.561 0.109 RESID 53 (I): C 173.500 173.500 173.663 -0.163 RESID 53 (I): CA 58.600 58.600 58.531 0.069 RESID 53 (I): CB 42.900 42.900 41.090 1.810 RESID 53 (I): H 7.520 7.520 7.389 0.131 RESID 54 (K): N 119.600 119.600 122.205 -2.605 RESID 54 (K): HA 4.610 4.610 4.553 0.057 RESID 54 (K): C 175.900 175.900 175.780 0.120 RESID 54 (K): CA 53.300 53.300 54.929 -1.629 RESID 54 (K): CB 33.000 33.000 33.911 -0.911 RESID 54 (K): H 7.940 7.940 8.324 -0.384 RESID 55 (L): N 130.800 130.800 125.992 4.808 RESID 55 (L): HA 3.850 3.850 4.313 -0.463 RESID 55 (L): CA 53.300 53.300 51.942 1.358 RESID 55 (L): CB 42.000 42.000 41.529 0.471 RESID 55 (L): H 10.700 10.700 8.464 2.236 RESID 56 (P): HA 4.600 4.600 4.165 0.435 RESID 56 (P): C 174.600 174.600 175.884 -1.284 RESID 56 (P): CA 61.500 61.500 62.133 -0.633 RESID 56 (P): CB 27.500 27.500 29.525 -2.025 RESID 57 (L): N 121.300 121.300 121.491 -0.191 RESID 57 (L): HA 3.410 3.410 3.628 -0.218 RESID 57 (L): C 179.100 179.100 177.988 1.112 RESID 57 (L): CA 58.200 58.200 57.693 0.507 RESID 57 (L): CB 42.100 42.100 41.870 0.230 RESID 57 (L): H 7.490 7.490 7.566 -0.076 RESID 58 (E): N 119.200 119.200 118.974 0.226 RESID 58 (E): HA 3.980 3.980 3.917 0.063 RESID 58 (E): C 178.500 178.500 178.841 -0.341 RESID 58 (E): CA 59.900 59.900 59.606 0.294 RESID 58 (E): CB 28.700 28.700 28.866 -0.166 RESID 58 (E): H 8.860 8.860 8.557 0.303 RESID 59 (K): N 122.100 122.100 120.410 1.690 RESID 59 (K): HA 4.100 4.100 4.065 0.035 RESID 59 (K): C 178.700 178.700 178.858 -0.158 RESID 59 (K): CA 58.900 58.900 59.141 -0.240 RESID 59 (K): CB 32.200 32.200 32.116 0.084 RESID 59 (K): H 7.420 7.420 7.736 -0.316 RESID 60 (W): N 120.000 120.000 118.976 1.024 RESID 60 (W): HA 4.200 4.200 4.227 -0.027 RESID 60 (W): C 178.300 178.300 179.306 -1.006 RESID 60 (W): CA 57.700 57.700 57.944 -0.243 RESID 60 (W): CB 28.600 28.600 28.138 0.462 RESID 60 (W): H 8.140 8.140 8.324 -0.184 RESID 61 (T): N 113.200 113.200 114.979 -1.779 RESID 61 (T): HA 3.870 3.870 4.165 -0.295 RESID 61 (T): C 176.300 176.300 176.848 -0.548 RESID 61 (T): CA 67.100 67.100 66.299 0.801 RESID 61 (T): CB 68.900 68.900 68.599 0.301 RESID 61 (T): H 8.390 8.390 8.076 0.314 RESID 62 (Q): N 122.300 122.300 122.394 -0.094 RESID 62 (Q): HA 4.040 4.040 4.057 -0.017 RESID 62 (Q): C 177.900 177.900 177.773 0.127 RESID 62 (Q): CA 59.000 59.000 59.263 -0.263 RESID 62 (Q): CB 28.100 28.100 28.479 -0.379 RESID 62 (Q): H 7.810 7.810 7.871 -0.061 RESID 63 (E): N 119.000 119.000 120.011 -1.011 RESID 63 (E): HA 4.070 4.070 4.073 -0.003 RESID 63 (E): C 180.000 180.000 179.067 0.933 RESID 63 (E): CA 60.200 60.200 59.433 0.767 RESID 63 (E): CB 30.400 30.400 29.814 0.587 RESID 63 (E): H 8.410 8.410 8.039 0.371 RESID 64 (V): N 119.600 119.600 119.661 -0.061 RESID 64 (V): HA 4.120 4.120 4.158 -0.038 RESID 64 (V): C 180.600 180.600 178.730 1.870 RESID 64 (V): CA 65.400 65.400 66.476 -1.076 RESID 64 (V): CB 31.900 31.900 31.840 0.060 RESID 64 (V): H 8.170 8.170 8.059 0.111 RESID 65 (N): N 121.700 121.700 119.127 2.573 RESID 65 (N): HA 4.510 4.510 4.550 -0.040 RESID 65 (N): C 177.300 177.300 176.561 0.739 RESID 65 (N): CA 56.300 56.300 55.666 0.634 RESID 65 (N): CB 38.100 38.100 38.121 -0.021 RESID 65 (N): H 8.550 8.550 8.256 0.294 RESID 66 (D): N 118.000 118.000 116.395 1.605 RESID 66 (D): HA 4.770 4.770 4.822 -0.052 RESID 66 (D): C 177.000 177.000 176.724 0.276 RESID 66 (D): CA 54.800 54.800 53.926 0.874 RESID 66 (D): CB 41.300 41.300 40.526 0.774 RESID 66 (D): H 8.470 8.470 7.890 0.580 RESID 67 (G): N 108.600 108.600 107.922 0.678 RESID 67 (G): C 174.800 174.800 175.865 -1.065 RESID 67 (G): CA 46.000 46.000 46.393 -0.393 RESID 67 (G): H 8.100 8.100 7.624 0.476 RESID 68 (K): N 118.900 118.900 119.467 -0.567 RESID 68 (K): HA 4.310 4.310 4.141 0.169 RESID 68 (K): C 175.100 175.100 176.980 -1.880 RESID 68 (K): CA 56.400 56.400 57.341 -0.941 RESID 68 (K): CB 33.500 33.500 32.838 0.662 RESID 68 (K): H 8.400 8.400 8.201 0.199 RESID 69 (A): N 120.400 120.400 120.891 -0.491 RESID 69 (A): HA 4.630 4.630 4.723 -0.093 RESID 69 (A): C 175.900 175.900 175.807 0.093 RESID 69 (A): CA 50.500 50.500 51.326 -0.826 RESID 69 (A): CB 24.000 24.000 21.504 2.496 RESID 69 (A): H 7.490 7.490 7.582 -0.092 RESID 70 (T): N 109.700 109.700 115.201 -5.501 RESID 70 (T): HA 4.750 4.750 4.624 0.126 RESID 70 (T): C 175.600 175.600 176.268 -0.668 RESID 70 (T): CA 59.600 59.600 61.964 -2.364 RESID 70 (T): CB 70.700 70.700 70.919 -0.219 RESID 70 (T): H 7.930 7.930 8.218 -0.288 RESID 71 (T): N 111.300 111.300 115.974 -4.674 RESID 71 (T): HA 4.110 4.110 4.190 -0.080 RESID 71 (T): C 177.500 177.500 176.647 0.853 RESID 71 (T): CA 65.100 65.100 66.280 -1.180 RESID 71 (T): CB 68.900 68.900 68.778 0.122 RESID 71 (T): H 9.030 9.030 8.591 0.439 RESID 72 (E): N 122.300 122.300 120.814 1.486 RESID 72 (E): HA 3.860 3.860 4.168 -0.308 RESID 72 (E): C 177.500 177.500 179.305 -1.805 RESID 72 (E): CA 59.900 59.900 59.958 -0.058 RESID 72 (E): CB 29.000 29.000 29.144 -0.144 RESID 72 (E): H 8.830 8.830 8.862 -0.032 RESID 73 (Q): N 116.900 116.900 116.132 0.768 RESID 73 (Q): HA 3.630 3.630 3.844 -0.214 RESID 73 (Q): C 174.000 174.000 177.421 -3.421 RESID 73 (Q): CA 58.000 58.000 57.995 0.005 RESID 73 (Q): CB 28.600 28.600 28.481 0.119 RESID 73 (Q): H 7.280 7.280 7.866 -0.586 RESID 74 (Y): N 112.700 112.700 113.534 -0.834 RESID 74 (Y): HA 4.080 4.080 4.197 -0.117 RESID 74 (Y): C 173.900 173.900 175.906 -2.006 RESID 74 (Y): CA 56.800 56.800 57.949 -1.149 RESID 74 (Y): CB 40.300 40.300 39.585 0.715 RESID 74 (Y): H 6.310 6.310 7.570 -1.260 RESID 75 (F): N 108.000 108.000 116.776 -8.776 RESID 75 (F): HA 4.660 4.660 4.445 0.215 RESID 75 (F): C 177.900 177.900 174.120 3.780 RESID 75 (F): CA 57.400 57.400 58.702 -1.302 RESID 75 (F): CB 39.700 39.700 40.706 -1.006 RESID 75 (F): H 7.760 7.760 7.944 -0.184 RESID 76 (V): N 120.700 120.700 121.474 -0.774 RESID 76 (V): HA 4.770 4.770 4.284 0.486 RESID 76 (V): C 180.000 180.000 176.573 3.427 RESID 76 (V): CA 62.900 62.900 62.540 0.360 RESID 76 (V): CB 31.200 31.200 31.366 -0.166 RESID 76 (V): H 7.010 7.010 7.650 -0.640 RESID 77 (L): N 131.600 131.600 129.696 1.904 RESID 77 (L): HA 4.030 4.030 4.071 -0.041 RESID 77 (L): C 179.000 179.000 179.036 -0.036 RESID 77 (L): CA 59.100 59.100 58.492 0.608 RESID 77 (L): CB 41.000 41.000 40.870 0.130 RESID 77 (L): H 8.860 8.860 8.788 0.072 RESID 78 (K): N 116.700 116.700 118.456 -1.756 RESID 78 (K): HA 4.210 4.210 4.037 0.173 RESID 78 (K): C 178.000 178.000 178.381 -0.381 RESID 78 (K): CA 59.100 59.100 59.330 -0.230 RESID 78 (K): CB 31.100 31.100 31.950 -0.850 RESID 78 (K): H 9.540 9.540 8.157 1.383 RESID 79 (N): N 121.500 121.500 119.899 1.601 RESID 79 (N): HA 4.650 4.650 4.423 0.227 RESID 79 (N): C 176.200 176.200 177.514 -1.314 RESID 79 (N): CA 54.600 54.600 56.329 -1.729 RESID 79 (N): CB 37.200 37.200 38.157 -0.957 RESID 79 (N): H 7.340 7.340 7.944 -0.604 RESID 80 (L): N 124.300 124.300 121.416 2.884 RESID 80 (L): HA 4.030 4.030 3.949 0.081 RESID 80 (L): C 178.700 178.700 177.999 0.701 RESID 80 (L): CA 58.800 58.800 58.253 0.547 RESID 80 (L): CB 40.800 40.800 41.616 -0.816 RESID 80 (L): H 8.260 8.260 8.373 -0.113 RESID 81 (A): N 118.100 118.100 120.663 -2.563 RESID 81 (A): HA 3.870 3.870 3.947 -0.078 RESID 81 (A): C 177.600 177.600 179.185 -1.585 RESID 81 (A): CA 55.200 55.200 55.070 0.130 RESID 81 (A): CB 17.300 17.300 18.087 -0.787 RESID 81 (A): H 8.580 8.580 7.767 0.813 RESID 82 (A): N 119.800 119.800 120.748 -0.948 RESID 82 (A): HA 4.210 4.210 3.962 0.248 RESID 82 (A): C 180.700 180.700 179.593 1.107 RESID 82 (A): CA 55.400 55.400 54.681 0.719 RESID 82 (A): CB 17.900 17.900 18.425 -0.525 RESID 82 (A): H 7.230 7.230 7.706 -0.476 RESID 83 (R): N 118.300 118.300 118.128 0.172 RESID 83 (R): HA 4.340 4.340 4.090 0.250 RESID 83 (R): C 180.500 180.500 178.979 1.521 RESID 83 (R): CA 58.500 58.500 57.974 0.526 RESID 83 (R): CB 31.900 31.900 29.674 2.226 RESID 83 (R): H 8.510 8.510 7.930 0.580 RESID 84 (I): N 121.300 121.300 120.093 1.207 RESID 84 (I): HA 3.380 3.380 3.670 -0.290 RESID 84 (I): C 177.300 177.300 177.389 -0.089 RESID 84 (I): CA 66.200 66.200 65.381 0.819 RESID 84 (I): CB 37.700 37.700 37.283 0.417 RESID 84 (I): H 8.340 8.340 8.295 0.045 RESID 85 (D): N 120.200 120.200 119.970 0.230 RESID 85 (D): HA 4.410 4.410 4.305 0.105 RESID 85 (D): C 180.200 180.200 178.510 1.690 RESID 85 (D): CA 58.000 58.000 57.523 0.477 RESID 85 (D): CB 39.500 39.500 40.948 -1.448 RESID 85 (D): H 8.330 8.330 8.111 0.219 RESID 86 (E): N 121.100 121.100 119.191 1.909 RESID 86 (E): HA 4.120 4.120 4.119 0.001 RESID 86 (E): C 179.800 179.800 179.349 0.451 RESID 86 (E): CA 59.300 59.300 59.092 0.208 RESID 86 (E): CB 29.500 29.500 29.485 0.014 RESID 86 (E): H 8.060 8.060 7.914 0.146 RESID 87 (L): N 122.700 122.700 119.492 3.208 RESID 87 (L): HA 4.200 4.200 4.139 0.061 RESID 87 (L): C 180.500 180.500 179.296 1.204 RESID 87 (L): CA 58.200 58.200 57.374 0.826 RESID 87 (L): CB 42.100 42.100 41.840 0.260 RESID 87 (L): H 8.090 8.090 7.652 0.438 RESID 88 (V): N 122.800 122.800 119.822 2.978 RESID 88 (V): HA 3.540 3.540 3.691 -0.151 RESID 88 (V): C 179.200 179.200 177.791 1.409 RESID 88 (V): CA 66.800 66.800 66.552 0.249 RESID 88 (V): CB 32.300 32.300 31.270 1.030 RESID 88 (V): H 9.030 9.030 7.959 1.071 RESID 89 (A): N 122.900 122.900 121.632 1.268 RESID 89 (A): HA 4.220 4.220 4.110 0.110 RESID 89 (A): C 180.000 180.000 179.253 0.747 RESID 89 (A): CA 54.700 54.700 54.964 -0.264 RESID 89 (A): CB 18.000 18.000 18.174 -0.174 RESID 89 (A): H 8.170 8.170 7.788 0.382 RESID 90 (A): N 120.100 120.100 119.480 0.620 RESID 90 (A): HA 4.270 4.270 4.251 0.019 RESID 90 (A): C 179.200 179.200 178.473 0.727 RESID 90 (A): CA 53.900 53.900 54.247 -0.347 RESID 90 (A): CB 18.500 18.500 18.578 -0.078 RESID 90 (A): H 7.820 7.820 7.820 0.000 RESID 91 (K): N 118.900 118.900 118.529 0.371 RESID 91 (K): HA 4.190 4.190 4.266 -0.076 RESID 91 (K): C 178.400 178.400 178.188 0.212 RESID 91 (K): CA 58.500 58.500 57.640 0.860 RESID 91 (K): CB 32.400 32.400 32.842 -0.442 RESID 91 (K): H 7.660 7.660 7.749 -0.089 RESID 92 (G): N 107.200 107.200 106.036 1.164 RESID 92 (G): C 174.700 174.700 173.639 1.061 RESID 92 (G): CA 46.000 46.000 45.217 0.783 RESID 92 (G): H 8.090 8.090 7.818 0.272 RESID 93 (A): N 123.300 123.300 121.190 2.110 RESID 93 (A): HA 4.320 4.320 4.603 -0.283 RESID 93 (A): C 178.300 178.300 175.243 3.057 RESID 93 (A): CA 53.100 53.100 51.844 1.256 RESID 93 (A): CB 19.000 19.000 20.806 -1.806 RESID 93 (A): H 7.900 7.900 7.630 0.270 RESID 94 (L): N 119.800 119.800 119.328 0.472 RESID 94 (L): HA 4.290 4.290 4.744 -0.454 RESID 94 (L): C 177.900 177.900 177.041 0.859 RESID 94 (L): CA 55.900 55.900 53.731 2.169 RESID 94 (L): CB 42.300 42.300 45.060 -2.760 RESID 94 (L): H 7.940 7.940 8.348 -0.408 RESID 95 (E): N 120.100 120.100 120.518 -0.418 RESID 95 (E): HA 4.190 4.190 4.208 -0.018 RESID 95 (E): C 176.500 176.500 176.237 0.263 RESID 95 (E): CA 56.900 56.900 56.261 0.639 RESID 95 (E): CB 30.200 30.200 30.086 0.114 RESID 95 (E): H 8.130 8.130 8.510 -0.380 RESID 96 (H): N 119.200 119.200 124.974 -5.774 RESID 96 (H): CA 56.300 56.300 57.070 -0.770 RESID 96 (H): CB 30.300 30.300 28.851 1.449 RESID 96 (H): H 8.160 8.160 8.744 -0.584 N HA C CA CB H RESID 3 (S): 4.689 0.030 0.443 1.228 0.924 0.947 RESID 4 (T): -0.420 -0.213 0.261 1.215 -1.653 -0.025 RESID 5 (F): -1.520 -0.445 ----- 1.201 -0.270 1.183 RESID 6 (D): 0.684 -0.328 0.603 0.440 0.469 -0.622 RESID 7 (R): -0.738 0.034 0.515 0.658 1.292 0.338 RESID 8 (V): 1.327 -0.197 -0.935 0.169 0.162 0.272 RESID 9 (A): 1.155 -0.060 -0.535 0.346 -0.516 0.733 RESID 10 (T): -1.641 -0.187 -1.050 0.328 0.335 0.329 RESID 11 (I): 0.127 0.287 1.265 -0.189 0.899 -0.352 RESID 12 (I): 3.899 -0.187 -0.812 1.998 0.542 0.702 RESID 13 (A): -0.490 0.083 0.350 0.681 0.285 0.765 RESID 14 (E): -2.405 0.010 0.118 -0.003 0.730 0.191 RESID 15 (T): 1.299 -0.062 0.351 1.039 0.112 0.317 RESID 16 (C): -1.443 -0.181 -0.202 1.422 1.434 0.246 RESID 17 (D): 0.313 -0.002 -0.345 0.145 -0.935 -0.168 RESID 18 (I): -0.040 0.103 5.182 0.601 4.258 -0.176 RESID 19 (P): ----- -0.004 ----- -0.197 -0.082 ----- RESID 20 (R): 3.397 -0.069 0.118 -0.629 -0.446 0.357 RESID 21 (E): 1.930 0.161 -0.094 -0.167 -0.385 1.251 RESID 22 (T): 1.471 0.029 -2.239 0.162 0.596 0.275 RESID 23 (I): -2.931 -0.103 -1.083 0.937 1.229 0.336 RESID 24 (T): -2.305 0.307 ----- -0.111 0.577 0.725 RESID 25 (P): ----- -0.287 -1.485 -0.052 0.231 ----- RESID 26 (E): -3.711 -0.219 0.836 0.646 0.610 -1.273 RESID 27 (S): 1.957 -0.134 -1.526 2.739 0.535 0.581 RESID 28 (H): 0.040 -0.326 2.188 0.375 0.803 1.696 RESID 29 (A): -1.387 -0.200 -3.001 0.145 -0.507 0.462 RESID 30 (I): -3.586 -0.014 -0.749 -1.342 0.704 0.724 RESID 31 (D): 0.846 -0.221 ----- 0.115 -1.099 0.155 RESID 32 (D): -4.728 0.412 -0.854 -0.097 0.309 0.351 RESID 33 (L): -5.155 0.145 -0.559 -0.943 -1.468 -0.692 RESID 34 (G): -0.401 ----- 0.343 1.587 ----- -0.545 RESID 35 (I): 0.059 -0.152 0.658 1.790 -1.800 -0.142 RESID 36 (D): -1.051 0.162 -0.236 -0.478 -0.899 0.552 RESID 37 (S): -3.925 -0.227 -0.969 -0.816 2.822 0.233 RESID 38 (L): 3.654 0.184 1.406 0.225 -0.714 -0.054 RESID 39 (D): 2.052 -0.055 0.503 -0.348 0.414 0.851 RESID 40 (F): -1.754 -0.321 0.667 1.395 -1.113 0.422 RESID 41 (L): -1.437 0.296 0.777 -0.061 -0.204 -0.508 RESID 42 (D): 0.974 -0.165 1.129 0.344 -0.572 -0.559 RESID 43 (I): 3.147 -0.099 -0.353 0.608 0.597 0.878 RESID 44 (A): -0.200 -0.213 -1.139 0.876 0.408 0.880 RESID 45 (F): -1.122 0.334 0.648 -0.391 0.304 0.392 RESID 46 (A): -1.911 0.055 1.803 -0.194 1.050 -0.052 RESID 47 (I): 4.564 0.007 -0.465 0.402 0.481 0.707 RESID 48 (D): 2.287 -0.153 1.657 -0.012 -0.716 0.897 RESID 49 (K): -0.799 -0.117 -0.001 0.164 0.138 -0.065 RESID 50 (A): -1.250 -0.093 0.395 0.050 0.352 0.578 RESID 51 (F): -3.174 0.191 0.240 -0.577 0.991 0.655 RESID 52 (G): 4.912 ----- 0.722 1.865 ----- 0.292 RESID 53 (I): -2.239 0.109 -0.163 0.069 1.810 0.131 RESID 54 (K): -2.605 0.057 0.120 -1.629 -0.911 -0.384 RESID 55 (L): 4.808 -0.463 ----- 1.358 0.471 2.236 RESID 56 (P): ----- 0.435 -1.284 -0.633 -2.025 ----- RESID 57 (L): -0.191 -0.218 1.112 0.507 0.230 -0.076 RESID 58 (E): 0.226 0.063 -0.341 0.294 -0.166 0.303 RESID 59 (K): 1.690 0.035 -0.158 -0.240 0.084 -0.316 RESID 60 (W): 1.024 -0.027 -1.006 -0.243 0.462 -0.184 RESID 61 (T): -1.779 -0.295 -0.548 0.801 0.301 0.314 RESID 62 (Q): -0.094 -0.017 0.127 -0.263 -0.379 -0.061 RESID 63 (E): -1.011 -0.003 0.933 0.767 0.587 0.371 RESID 64 (V): -0.061 -0.038 1.870 -1.076 0.060 0.111 RESID 65 (N): 2.573 -0.040 0.739 0.634 -0.021 0.294 RESID 66 (D): 1.605 -0.052 0.276 0.874 0.774 0.580 RESID 67 (G): 0.678 ----- -1.065 -0.393 ----- 0.476 RESID 68 (K): -0.567 0.169 -1.880 -0.941 0.662 0.199 RESID 69 (A): -0.491 -0.093 0.093 -0.826 2.496 -0.092 RESID 70 (T): -5.501 0.126 -0.668 -2.364 -0.219 -0.288 RESID 71 (T): -4.674 -0.080 0.853 -1.180 0.122 0.439 RESID 72 (E): 1.486 -0.308 -1.805 -0.058 -0.144 -0.032 RESID 73 (Q): 0.768 -0.214 -3.421 0.005 0.119 -0.586 RESID 74 (Y): -0.834 -0.117 -2.006 -1.149 0.715 -1.260 RESID 75 (F): -8.776 0.215 3.780 -1.302 -1.006 -0.184 RESID 76 (V): -0.774 0.486 3.427 0.360 -0.166 -0.640 RESID 77 (L): 1.904 -0.041 -0.036 0.608 0.130 0.072 RESID 78 (K): -1.756 0.173 -0.381 -0.230 -0.850 1.383 RESID 79 (N): 1.601 0.227 -1.314 -1.729 -0.957 -0.604 RESID 80 (L): 2.884 0.081 0.701 0.547 -0.816 -0.113 RESID 81 (A): -2.563 -0.078 -1.585 0.130 -0.787 0.813 RESID 82 (A): -0.948 0.248 1.107 0.719 -0.525 -0.476 RESID 83 (R): 0.172 0.250 1.521 0.526 2.226 0.580 RESID 84 (I): 1.207 -0.290 -0.089 0.819 0.417 0.045 RESID 85 (D): 0.230 0.105 1.690 0.477 -1.448 0.219 RESID 86 (E): 1.909 0.001 0.451 0.208 0.014 0.146 RESID 87 (L): 3.208 0.061 1.204 0.826 0.260 0.438 RESID 88 (V): 2.978 -0.151 1.409 0.249 1.030 1.071 RESID 89 (A): 1.268 0.110 0.747 -0.264 -0.174 0.382 RESID 90 (A): 0.620 0.019 0.727 -0.347 -0.078 0.000 RESID 91 (K): 0.371 -0.076 0.212 0.860 -0.442 -0.089 RESID 92 (G): 1.164 ----- 1.061 0.783 ----- 0.272 RESID 93 (A): 2.110 -0.283 3.057 1.256 -1.806 0.270 RESID 94 (L): 0.472 -0.454 0.859 2.169 -2.760 -0.408 RESID 95 (E): -0.418 -0.018 0.263 0.639 0.114 -0.380 RESID 96 (H): -5.774 ----- ----- -0.770 1.449 -0.584 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 91 Average Difference: 0.097 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 98 Average Difference: 0.003 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 89 Average Difference: -0.166 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 95 Average Difference: -0.210 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 91 Average Difference: -0.119 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 91 Average Difference: -0.213 +/- 0.580 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.808 -0.228 RESID 2 (T): C 174.500 174.500 172.976 1.524 RESID 2 (T): CA 61.700 61.700 61.712 -0.012 RESID 2 (T): CB 70.400 70.400 70.373 0.028 RESID 3 (S): N 120.600 120.600 117.163 3.437 RESID 3 (S): HA 4.770 4.770 4.974 -0.204 RESID 3 (S): C 175.100 175.100 174.865 0.235 RESID 3 (S): CA 58.300 58.300 57.615 0.684 RESID 3 (S): CB 65.000 65.000 65.281 -0.282 RESID 3 (S): H 9.090 9.090 8.249 0.841 RESID 4 (T): N 120.500 120.500 119.814 0.686 RESID 4 (T): HA 4.230 4.230 4.361 -0.131 RESID 4 (T): C 176.200 176.200 176.333 -0.133 RESID 4 (T): CA 67.700 67.700 66.285 1.415 RESID 4 (T): CB 67.500 67.500 68.963 -1.463 RESID 4 (T): H 8.890 8.890 8.733 0.157 RESID 5 (F): N 121.100 121.100 122.093 -0.993 RESID 5 (F): HA 3.800 3.800 4.325 -0.525 RESID 5 (F): CA 62.700 62.700 61.039 1.661 RESID 5 (F): CB 38.700 38.700 38.609 0.091 RESID 5 (F): H 9.110 9.110 8.426 0.684 RESID 6 (D): N 119.800 119.800 118.963 0.837 RESID 6 (D): HA 3.840 3.840 4.115 -0.275 RESID 6 (D): C 179.200 179.200 178.437 0.763 RESID 6 (D): CA 57.900 57.900 57.369 0.531 RESID 6 (D): CB 40.900 40.900 40.599 0.301 RESID 6 (D): H 8.120 8.120 8.533 -0.413 RESID 7 (R): N 119.200 119.200 118.947 0.253 RESID 7 (R): HA 4.070 4.070 4.069 0.001 RESID 7 (R): C 179.400 179.400 178.950 0.450 RESID 7 (R): CA 59.300 59.300 58.419 0.881 RESID 7 (R): CB 31.100 31.100 29.711 1.389 RESID 7 (R): H 8.020 8.020 7.644 0.376 RESID 8 (V): N 120.600 120.600 120.115 0.485 RESID 8 (V): HA 3.510 3.510 3.697 -0.187 RESID 8 (V): C 176.800 176.800 177.820 -1.020 RESID 8 (V): CA 67.000 67.000 66.871 0.129 RESID 8 (V): CB 31.600 31.600 31.360 0.240 RESID 8 (V): H 8.520 8.520 8.307 0.213 RESID 9 (A): N 122.800 122.800 121.268 1.532 RESID 9 (A): HA 3.670 3.670 3.787 -0.117 RESID 9 (A): C 179.000 179.000 179.563 -0.563 RESID 9 (A): CA 55.800 55.800 55.459 0.341 RESID 9 (A): CB 17.200 17.200 17.658 -0.458 RESID 9 (A): H 8.920 8.920 8.212 0.708 RESID 10 (T): N 114.300 114.300 115.846 -1.546 RESID 10 (T): HA 3.800 3.800 4.005 -0.205 RESID 10 (T): C 175.500 175.500 176.617 -1.117 RESID 10 (T): CA 67.400 67.400 67.088 0.312 RESID 10 (T): CB 68.900 68.900 68.535 0.365 RESID 10 (T): H 7.790 7.790 7.460 0.330 RESID 11 (I): N 122.100 122.100 122.024 0.076 RESID 11 (I): HA 3.880 3.880 3.638 0.242 RESID 11 (I): C 179.700 179.700 177.997 1.703 RESID 11 (I): CA 65.500 65.500 65.645 -0.145 RESID 11 (I): CB 38.600 38.600 37.721 0.879 RESID 11 (I): H 7.760 7.760 8.150 -0.390 RESID 12 (I): N 123.100 123.100 119.513 3.587 RESID 12 (I): HA 3.410 3.410 3.697 -0.287 RESID 12 (I): C 176.800 176.800 177.692 -0.892 RESID 12 (I): CA 67.000 67.000 65.148 1.852 RESID 12 (I): CB 37.900 37.900 37.575 0.325 RESID 12 (I): H 8.750 8.750 8.036 0.714 RESID 13 (A): N 122.600 122.600 123.027 -0.427 RESID 13 (A): HA 4.280 4.280 4.192 0.088 RESID 13 (A): C 180.700 180.700 179.449 1.251 RESID 13 (A): CA 55.700 55.700 55.339 0.361 RESID 13 (A): CB 18.600 18.600 18.321 0.279 RESID 13 (A): H 8.430 8.430 8.077 0.353 RESID 14 (E): N 114.500 114.500 115.495 -0.995 RESID 14 (E): HA 4.190 4.190 4.190 0.000 RESID 14 (E): C 179.100 179.100 178.795 0.305 RESID 14 (E): CA 58.400 58.400 57.912 0.488 RESID 14 (E): CB 30.000 30.000 29.319 0.681 RESID 14 (E): H 8.290 8.290 8.042 0.248 RESID 15 (T): N 115.500 115.500 115.068 0.432 RESID 15 (T): HA 4.080 4.080 4.212 -0.132 RESID 15 (T): C 176.200 176.200 175.784 0.416 RESID 15 (T): CA 66.500 66.500 65.489 1.011 RESID 15 (T): CB 69.400 69.400 69.539 -0.139 RESID 15 (T): H 8.390 8.390 8.093 0.297 RESID 16 (C): N 116.000 116.000 117.929 -1.929 RESID 16 (C): HA 4.570 4.570 4.612 -0.042 RESID 16 (C): C 173.700 173.700 173.343 0.357 RESID 16 (C): CA 59.200 59.200 59.231 -0.031 RESID 16 (C): CB 29.600 29.600 28.693 0.907 RESID 16 (C): H 8.130 8.130 8.022 0.108 RESID 17 (D): N 119.900 119.900 120.269 -0.369 RESID 17 (D): HA 4.410 4.410 4.451 -0.041 RESID 17 (D): C 174.700 174.700 174.912 -0.212 RESID 17 (D): CA 55.200 55.200 54.981 0.219 RESID 17 (D): CB 38.900 38.900 39.768 -0.868 RESID 17 (D): H 7.740 7.740 7.983 -0.243 RESID 18 (I): N 119.100 119.100 120.129 -1.029 RESID 18 (I): HA 4.590 4.590 4.557 0.033 RESID 18 (I): C 179.400 179.400 174.091 5.309 RESID 18 (I): CA 57.800 57.800 56.959 0.841 RESID 18 (I): CB 42.000 42.000 38.114 3.886 RESID 18 (I): H 7.410 7.410 7.463 -0.053 RESID 19 (P): HA 4.370 4.370 4.494 -0.124 RESID 19 (P): CA 63.100 63.100 63.099 0.001 RESID 19 (P): CB 32.100 32.100 32.293 -0.193 RESID 20 (R): N 129.100 129.100 125.985 3.115 RESID 20 (R): HA 3.860 3.860 3.910 -0.050 RESID 20 (R): C 178.500 178.500 178.368 0.132 RESID 20 (R): CA 58.800 58.800 59.056 -0.256 RESID 20 (R): CB 29.500 29.500 29.703 -0.203 RESID 20 (R): H 9.150 9.150 8.868 0.282 RESID 21 (E): N 117.300 117.300 116.992 0.308 RESID 21 (E): HA 4.300 4.300 4.195 0.105 RESID 21 (E): C 177.200 177.200 177.284 -0.084 RESID 21 (E): CA 58.600 58.600 58.510 0.090 RESID 21 (E): CB 28.500 28.500 29.007 -0.507 RESID 21 (E): H 9.820 9.820 8.781 1.039 RESID 22 (T): N 110.200 110.200 111.285 -1.085 RESID 22 (T): HA 4.340 4.340 4.413 -0.073 RESID 22 (T): C 173.000 173.000 174.239 -1.239 RESID 22 (T): CA 62.300 62.300 61.885 0.416 RESID 22 (T): CB 70.000 70.000 69.286 0.714 RESID 22 (T): H 7.780 7.780 7.667 0.113 RESID 23 (I): N 122.600 122.600 125.230 -2.630 RESID 23 (I): HA 4.000 4.000 4.347 -0.347 RESID 23 (I): C 174.700 174.700 175.252 -0.552 RESID 23 (I): CA 62.600 62.600 60.800 1.800 RESID 23 (I): CB 38.500 38.500 38.260 0.240 RESID 23 (I): H 7.590 7.590 7.431 0.159 RESID 24 (T): N 118.600 118.600 120.434 -1.834 RESID 24 (T): HA 5.290 5.290 4.997 0.293 RESID 24 (T): CA 59.000 59.000 59.147 -0.147 RESID 24 (T): CB 69.800 69.800 69.028 0.773 RESID 24 (T): H 8.580 8.580 8.626 -0.046 RESID 25 (P): HA 3.770 3.770 3.609 0.161 RESID 25 (P): C 176.200 176.200 177.233 -1.033 RESID 25 (P): CA 64.900 64.900 64.587 0.313 RESID 25 (P): CB 31.800 31.800 31.333 0.467 RESID 26 (E): N 110.900 110.900 112.973 -2.073 RESID 26 (E): HA 4.170 4.170 4.294 -0.124 RESID 26 (E): C 176.900 176.900 176.029 0.871 RESID 26 (E): CA 56.300 56.300 55.426 0.874 RESID 26 (E): CB 29.500 29.500 28.708 0.792 RESID 26 (E): H 7.380 7.380 8.523 -1.143 RESID 27 (S): N 118.100 118.100 117.745 0.355 RESID 27 (S): HA 4.300 4.300 4.443 -0.143 RESID 27 (S): C 172.100 172.100 173.694 -1.594 RESID 27 (S): CA 61.000 61.000 59.633 1.367 RESID 27 (S): CB 64.200 64.200 63.877 0.323 RESID 27 (S): H 8.040 8.040 7.407 0.633 RESID 28 (H): N 128.200 128.200 126.511 1.689 RESID 28 (H): HA 4.740 4.740 4.814 -0.074 RESID 28 (H): C 178.200 178.200 175.886 2.314 RESID 28 (H): CA 56.300 56.300 56.176 0.124 RESID 28 (H): CB 32.600 32.600 31.589 1.011 RESID 28 (H): H 10.680 10.680 8.992 1.688 RESID 29 (A): N 130.100 130.100 131.672 -1.572 RESID 29 (A): HA 3.950 3.950 4.062 -0.112 RESID 29 (A): C 175.700 175.700 178.656 -2.956 RESID 29 (A): CA 55.900 55.900 55.823 0.077 RESID 29 (A): CB 18.800 18.800 18.881 -0.081 RESID 29 (A): H 9.270 9.270 8.603 0.667 RESID 30 (I): N 113.300 113.300 115.956 -2.656 RESID 30 (I): HA 4.210 4.210 4.305 -0.095 RESID 30 (I): C 177.200 177.200 177.911 -0.711 RESID 30 (I): CA 62.900 62.900 63.960 -1.060 RESID 30 (I): CB 39.100 39.100 38.707 0.393 RESID 30 (I): H 8.540 8.540 7.885 0.655 RESID 31 (D): N 120.600 120.600 119.168 1.432 RESID 31 (D): HA 4.180 4.180 4.426 -0.246 RESID 31 (D): CA 57.500 57.500 56.838 0.662 RESID 31 (D): CB 40.000 40.000 41.145 -1.145 RESID 31 (D): H 8.480 8.480 8.265 0.215 RESID 32 (D): N 114.200 114.200 119.105 -4.905 RESID 32 (D): HA 5.060 5.060 4.724 0.336 RESID 32 (D): C 177.500 177.500 178.199 -0.699 RESID 32 (D): CA 56.000 56.000 55.302 0.698 RESID 32 (D): CB 42.200 42.200 42.215 -0.015 RESID 32 (D): H 8.450 8.450 7.967 0.483 RESID 33 (L): N 114.000 114.000 119.064 -5.064 RESID 33 (L): HA 4.470 4.470 4.236 0.234 RESID 33 (L): C 177.400 177.400 177.347 0.053 RESID 33 (L): CA 54.900 54.900 55.845 -0.945 RESID 33 (L): CB 41.200 41.200 42.637 -1.437 RESID 33 (L): H 7.230 7.230 8.094 -0.864 RESID 34 (G): N 107.000 107.000 106.477 0.523 RESID 34 (G): C 174.500 174.500 174.326 0.174 RESID 34 (G): CA 46.900 46.900 45.041 1.859 RESID 34 (G): H 7.330 7.330 7.683 -0.353 RESID 35 (I): N 120.700 120.700 120.533 0.167 RESID 35 (I): HA 4.110 4.110 4.314 -0.204 RESID 35 (I): C 175.300 175.300 175.095 0.205 RESID 35 (I): CA 62.000 62.000 60.208 1.792 RESID 35 (I): CB 37.900 37.900 39.676 -1.776 RESID 35 (I): H 7.820 7.820 8.128 -0.308 RESID 36 (D): N 126.800 126.800 127.851 -1.051 RESID 36 (D): HA 4.840 4.840 4.659 0.181 RESID 36 (D): C 177.100 177.100 177.254 -0.154 RESID 36 (D): CA 52.600 52.600 54.582 -1.982 RESID 36 (D): CB 42.500 42.500 43.258 -0.758 RESID 36 (D): H 8.780 8.780 8.459 0.321 RESID 37 (S): N 114.000 114.000 117.193 -3.193 RESID 37 (S): HA 4.170 4.170 4.648 -0.478 RESID 37 (S): C 175.700 175.700 176.854 -1.154 RESID 37 (S): CA 60.700 60.700 61.434 -0.734 RESID 37 (S): CB 65.800 65.800 63.298 2.502 RESID 37 (S): H 8.750 8.750 8.672 0.078 RESID 38 (L): N 123.200 123.200 121.164 2.036 RESID 38 (L): HA 4.220 4.220 4.080 0.140 RESID 38 (L): C 180.200 180.200 178.435 1.765 RESID 38 (L): CA 57.800 57.800 58.169 -0.369 RESID 38 (L): CB 41.000 41.000 41.701 -0.701 RESID 38 (L): H 8.030 8.030 8.286 -0.256 RESID 39 (D): N 121.500 121.500 119.324 2.176 RESID 39 (D): HA 4.440 4.440 4.493 -0.053 RESID 39 (D): C 179.000 179.000 178.519 0.481 RESID 39 (D): CA 57.200 57.200 57.874 -0.674 RESID 39 (D): CB 41.200 41.200 40.489 0.712 RESID 39 (D): H 8.390 8.390 7.663 0.727 RESID 40 (F): N 118.900 118.900 120.641 -1.741 RESID 40 (F): HA 4.050 4.050 4.351 -0.301 RESID 40 (F): C 177.500 177.500 176.842 0.658 RESID 40 (F): CA 61.800 61.800 60.237 1.562 RESID 40 (F): CB 38.400 38.400 39.216 -0.816 RESID 40 (F): H 8.640 8.640 8.151 0.489 RESID 41 (L): N 118.800 118.800 120.705 -1.905 RESID 41 (L): HA 3.980 3.980 3.739 0.241 RESID 41 (L): C 179.300 179.300 178.620 0.680 RESID 41 (L): CA 58.400 58.400 58.040 0.360 RESID 41 (L): CB 41.000 41.000 41.387 -0.387 RESID 41 (L): H 7.660 7.660 7.761 -0.101 RESID 42 (D): N 119.700 119.700 119.079 0.621 RESID 42 (D): HA 4.590 4.590 4.682 -0.092 RESID 42 (D): C 179.800 179.800 178.833 0.967 RESID 42 (D): CA 57.600 57.600 57.617 -0.017 RESID 42 (D): CB 40.300 40.300 41.062 -0.762 RESID 42 (D): H 7.320 7.320 7.744 -0.424 RESID 43 (I): N 122.700 122.700 119.296 3.404 RESID 43 (I): HA 3.520 3.520 3.704 -0.184 RESID 43 (I): C 177.100 177.100 177.963 -0.863 RESID 43 (I): CA 65.200 65.200 64.662 0.538 RESID 43 (I): CB 37.900 37.900 37.097 0.803 RESID 43 (I): H 8.090 8.090 8.082 0.008 RESID 44 (A): N 122.600 122.600 121.865 0.735 RESID 44 (A): HA 3.860 3.860 3.899 -0.039 RESID 44 (A): C 178.500 178.500 179.855 -1.355 RESID 44 (A): CA 55.700 55.700 54.550 1.149 RESID 44 (A): CB 18.300 18.300 17.713 0.587 RESID 44 (A): H 8.830 8.830 7.407 1.423 RESID 45 (F): N 117.300 117.300 119.309 -2.009 RESID 45 (F): HA 4.500 4.500 4.034 0.466 RESID 45 (F): C 178.300 178.300 177.373 0.927 RESID 45 (F): CA 60.600 60.600 61.919 -1.319 RESID 45 (F): CB 38.700 38.700 38.514 0.186 RESID 45 (F): H 8.090 8.090 8.059 0.031 RESID 46 (A): N 121.600 121.600 122.489 -0.889 RESID 46 (A): HA 4.170 4.170 4.074 0.096 RESID 46 (A): C 181.400 181.400 179.774 1.626 RESID 46 (A): CA 55.000 55.000 55.154 -0.153 RESID 46 (A): CB 19.200 19.200 18.201 1.000 RESID 46 (A): H 7.780 7.780 7.712 0.068 RESID 47 (I): N 122.900 122.900 118.474 4.426 RESID 47 (I): HA 3.780 3.780 3.728 0.052 RESID 47 (I): C 177.000 177.000 177.494 -0.494 RESID 47 (I): CA 66.000 66.000 65.624 0.376 RESID 47 (I): CB 38.000 38.000 37.546 0.454 RESID 47 (I): H 8.960 8.960 7.887 1.073 RESID 48 (D): N 123.900 123.900 120.956 2.944 RESID 48 (D): HA 4.370 4.370 4.162 0.208 RESID 48 (D): C 180.200 180.200 178.499 1.701 RESID 48 (D): CA 57.700 57.700 58.218 -0.518 RESID 48 (D): CB 40.300 40.300 40.865 -0.565 RESID 48 (D): H 8.950 8.950 8.142 0.808 RESID 49 (K): N 117.500 117.500 118.188 -0.688 RESID 49 (K): HA 4.020 4.020 4.073 -0.053 RESID 49 (K): C 178.800 178.800 179.264 -0.464 RESID 49 (K): CA 58.600 58.600 58.706 -0.106 RESID 49 (K): CB 32.600 32.600 32.462 0.138 RESID 49 (K): H 7.590 7.590 7.598 -0.008 RESID 50 (A): N 121.100 121.100 122.417 -1.317 RESID 50 (A): HA 4.030 4.030 4.130 -0.100 RESID 50 (A): C 179.400 179.400 179.396 0.004 RESID 50 (A): CA 54.600 54.600 54.624 -0.025 RESID 50 (A): CB 19.100 19.100 18.599 0.502 RESID 50 (A): H 8.180 8.180 7.666 0.514 RESID 51 (F): N 111.600 111.600 114.900 -3.300 RESID 51 (F): HA 4.540 4.540 4.480 0.060 RESID 51 (F): C 176.200 176.200 175.711 0.489 RESID 51 (F): CA 58.400 58.400 58.797 -0.397 RESID 51 (F): CB 40.500 40.500 39.059 1.441 RESID 51 (F): H 8.620 8.620 8.095 0.525 RESID 52 (G): N 112.100 112.100 107.052 5.048 RESID 52 (G): C 174.900 174.900 174.455 0.445 RESID 52 (G): CA 47.500 47.500 45.637 1.863 RESID 52 (G): H 8.140 8.140 7.583 0.557 RESID 53 (I): N 111.000 111.000 112.843 -1.843 RESID 53 (I): HA 4.670 4.670 4.514 0.156 RESID 53 (I): C 173.500 173.500 174.174 -0.674 RESID 53 (I): CA 58.600 58.600 58.323 0.277 RESID 53 (I): CB 42.900 42.900 40.118 2.782 RESID 53 (I): H 7.520 7.520 7.524 -0.004 RESID 54 (K): N 119.600 119.600 121.873 -2.273 RESID 54 (K): HA 4.610 4.610 4.680 -0.070 RESID 54 (K): C 175.900 175.900 176.192 -0.292 RESID 54 (K): CA 53.300 53.300 54.535 -1.235 RESID 54 (K): CB 33.000 33.000 33.195 -0.195 RESID 54 (K): H 7.940 7.940 8.237 -0.297 RESID 55 (L): N 130.800 130.800 128.276 2.524 RESID 55 (L): HA 3.850 3.850 4.379 -0.529 RESID 55 (L): CA 53.300 53.300 52.032 1.268 RESID 55 (L): CB 42.000 42.000 41.953 0.048 RESID 55 (L): H 10.700 10.700 8.457 2.243 RESID 56 (P): HA 4.600 4.600 4.238 0.362 RESID 56 (P): C 174.600 174.600 175.616 -1.016 RESID 56 (P): CA 61.500 61.500 61.849 -0.349 RESID 56 (P): CB 27.500 27.500 29.958 -2.458 RESID 57 (L): N 121.300 121.300 121.840 -0.540 RESID 57 (L): HA 3.410 3.410 3.455 -0.045 RESID 57 (L): C 179.100 179.100 177.915 1.185 RESID 57 (L): CA 58.200 58.200 57.995 0.205 RESID 57 (L): CB 42.100 42.100 41.385 0.715 RESID 57 (L): H 7.490 7.490 7.268 0.222 RESID 58 (E): N 119.200 119.200 118.516 0.684 RESID 58 (E): HA 3.980 3.980 3.965 0.015 RESID 58 (E): C 178.500 178.500 178.687 -0.187 RESID 58 (E): CA 59.900 59.900 60.073 -0.173 RESID 58 (E): CB 28.700 28.700 28.379 0.321 RESID 58 (E): H 8.860 8.860 8.533 0.327 RESID 59 (K): N 122.100 122.100 120.676 1.424 RESID 59 (K): HA 4.100 4.100 4.060 0.040 RESID 59 (K): C 178.700 178.700 178.654 0.046 RESID 59 (K): CA 58.900 58.900 59.283 -0.383 RESID 59 (K): CB 32.200 32.200 32.150 0.050 RESID 59 (K): H 7.420 7.420 7.953 -0.533 RESID 60 (W): N 120.000 120.000 118.513 1.487 RESID 60 (W): HA 4.200 4.200 4.510 -0.310 RESID 60 (W): C 178.300 178.300 179.554 -1.254 RESID 60 (W): CA 57.700 57.700 57.668 0.032 RESID 60 (W): CB 28.600 28.600 28.120 0.480 RESID 60 (W): H 8.140 8.140 7.859 0.281 RESID 61 (T): N 113.200 113.200 116.379 -3.179 RESID 61 (T): HA 3.870 3.870 4.246 -0.376 RESID 61 (T): C 176.300 176.300 176.734 -0.434 RESID 61 (T): CA 67.100 67.100 67.269 -0.169 RESID 61 (T): CB 68.900 68.900 68.502 0.398 RESID 61 (T): H 8.390 8.390 8.354 0.036 RESID 62 (Q): N 122.300 122.300 120.669 1.631 RESID 62 (Q): HA 4.040 4.040 4.155 -0.115 RESID 62 (Q): C 177.900 177.900 178.442 -0.542 RESID 62 (Q): CA 59.000 59.000 59.219 -0.219 RESID 62 (Q): CB 28.100 28.100 28.778 -0.678 RESID 62 (Q): H 7.810 7.810 7.761 0.049 RESID 63 (E): N 119.000 119.000 120.743 -1.743 RESID 63 (E): HA 4.070 4.070 4.129 -0.059 RESID 63 (E): C 180.000 180.000 179.485 0.515 RESID 63 (E): CA 60.200 60.200 59.581 0.619 RESID 63 (E): CB 30.400 30.400 29.683 0.717 RESID 63 (E): H 8.410 8.410 8.244 0.166 RESID 64 (V): N 119.600 119.600 120.587 -0.987 RESID 64 (V): HA 4.120 4.120 4.107 0.013 RESID 64 (V): C 180.600 180.600 178.707 1.893 RESID 64 (V): CA 65.400 65.400 66.090 -0.690 RESID 64 (V): CB 31.900 31.900 31.523 0.377 RESID 64 (V): H 8.170 8.170 8.023 0.147 RESID 65 (N): N 121.700 121.700 119.781 1.919 RESID 65 (N): HA 4.510 4.510 4.451 0.059 RESID 65 (N): C 177.300 177.300 176.623 0.677 RESID 65 (N): CA 56.300 56.300 55.808 0.492 RESID 65 (N): CB 38.100 38.100 38.606 -0.506 RESID 65 (N): H 8.550 8.550 8.280 0.270 RESID 66 (D): N 118.000 118.000 116.492 1.508 RESID 66 (D): HA 4.770 4.770 4.852 -0.082 RESID 66 (D): C 177.000 177.000 175.993 1.007 RESID 66 (D): CA 54.800 54.800 54.087 0.713 RESID 66 (D): CB 41.300 41.300 40.758 0.542 RESID 66 (D): H 8.470 8.470 7.961 0.509 RESID 67 (G): N 108.600 108.600 108.141 0.459 RESID 67 (G): C 174.800 174.800 175.394 -0.594 RESID 67 (G): CA 46.000 46.000 46.291 -0.291 RESID 67 (G): H 8.100 8.100 7.831 0.269 RESID 68 (K): N 118.900 118.900 118.775 0.125 RESID 68 (K): HA 4.310 4.310 4.155 0.155 RESID 68 (K): C 175.100 175.100 176.594 -1.494 RESID 68 (K): CA 56.400 56.400 58.034 -1.634 RESID 68 (K): CB 33.500 33.500 33.067 0.433 RESID 68 (K): H 8.400 8.400 8.006 0.394 RESID 69 (A): N 120.400 120.400 121.640 -1.240 RESID 69 (A): HA 4.630 4.630 4.687 -0.057 RESID 69 (A): C 175.900 175.900 175.721 0.179 RESID 69 (A): CA 50.500 50.500 50.975 -0.475 RESID 69 (A): CB 24.000 24.000 21.138 2.862 RESID 69 (A): H 7.490 7.490 7.694 -0.204 RESID 70 (T): N 109.700 109.700 117.593 -7.893 RESID 70 (T): HA 4.750 4.750 4.294 0.456 RESID 70 (T): C 175.600 175.600 176.480 -0.880 RESID 70 (T): CA 59.600 59.600 63.181 -3.581 RESID 70 (T): CB 70.700 70.700 69.976 0.724 RESID 70 (T): H 7.930 7.930 8.304 -0.374 RESID 71 (T): N 111.300 111.300 119.218 -7.918 RESID 71 (T): HA 4.110 4.110 3.915 0.195 RESID 71 (T): C 177.500 177.500 176.638 0.862 RESID 71 (T): CA 65.100 65.100 66.247 -1.147 RESID 71 (T): CB 68.900 68.900 68.642 0.258 RESID 71 (T): H 9.030 9.030 8.622 0.408 RESID 72 (E): N 122.300 122.300 120.690 1.610 RESID 72 (E): HA 3.860 3.860 3.995 -0.135 RESID 72 (E): C 177.500 177.500 179.165 -1.665 RESID 72 (E): CA 59.900 59.900 59.637 0.263 RESID 72 (E): CB 29.000 29.000 29.105 -0.105 RESID 72 (E): H 8.830 8.830 8.813 0.017 RESID 73 (Q): N 116.900 116.900 116.308 0.592 RESID 73 (Q): HA 3.630 3.630 3.803 -0.173 RESID 73 (Q): C 174.000 174.000 177.158 -3.158 RESID 73 (Q): CA 58.000 58.000 58.075 -0.075 RESID 73 (Q): CB 28.600 28.600 28.532 0.068 RESID 73 (Q): H 7.280 7.280 7.583 -0.303 RESID 74 (Y): N 112.700 112.700 112.586 0.114 RESID 74 (Y): HA 4.080 4.080 4.252 -0.172 RESID 74 (Y): C 173.900 173.900 176.237 -2.337 RESID 74 (Y): CA 56.800 56.800 57.877 -1.077 RESID 74 (Y): CB 40.300 40.300 39.604 0.696 RESID 74 (Y): H 6.310 6.310 7.577 -1.267 RESID 75 (F): N 108.000 108.000 116.002 -8.002 RESID 75 (F): HA 4.660 4.660 4.355 0.305 RESID 75 (F): C 177.900 177.900 174.721 3.179 RESID 75 (F): CA 57.400 57.400 59.385 -1.985 RESID 75 (F): CB 39.700 39.700 40.232 -0.532 RESID 75 (F): H 7.760 7.760 7.957 -0.197 RESID 76 (V): N 120.700 120.700 121.053 -0.353 RESID 76 (V): HA 4.770 4.770 4.547 0.223 RESID 76 (V): C 180.000 180.000 176.999 3.001 RESID 76 (V): CA 62.900 62.900 61.493 1.407 RESID 76 (V): CB 31.200 31.200 31.529 -0.328 RESID 76 (V): H 7.010 7.010 7.668 -0.658 RESID 77 (L): N 131.600 131.600 129.156 2.444 RESID 77 (L): HA 4.030 4.030 4.070 -0.040 RESID 77 (L): C 179.000 179.000 179.145 -0.145 RESID 77 (L): CA 59.100 59.100 58.528 0.572 RESID 77 (L): CB 41.000 41.000 41.021 -0.021 RESID 77 (L): H 8.860 8.860 8.689 0.171 RESID 78 (K): N 116.700 116.700 119.008 -2.308 RESID 78 (K): HA 4.210 4.210 4.022 0.188 RESID 78 (K): C 178.000 178.000 178.838 -0.838 RESID 78 (K): CA 59.100 59.100 59.090 0.010 RESID 78 (K): CB 31.100 31.100 31.753 -0.653 RESID 78 (K): H 9.540 9.540 8.448 1.092 RESID 79 (N): N 121.500 121.500 119.724 1.776 RESID 79 (N): HA 4.650 4.650 4.493 0.157 RESID 79 (N): C 176.200 176.200 177.563 -1.363 RESID 79 (N): CA 54.600 54.600 55.393 -0.793 RESID 79 (N): CB 37.200 37.200 38.075 -0.875 RESID 79 (N): H 7.340 7.340 7.875 -0.535 RESID 80 (L): N 124.300 124.300 122.235 2.065 RESID 80 (L): HA 4.030 4.030 4.035 -0.005 RESID 80 (L): C 178.700 178.700 177.858 0.842 RESID 80 (L): CA 58.800 58.800 58.281 0.519 RESID 80 (L): CB 40.800 40.800 41.661 -0.861 RESID 80 (L): H 8.260 8.260 8.557 -0.297 RESID 81 (A): N 118.100 118.100 120.493 -2.393 RESID 81 (A): HA 3.870 3.870 3.897 -0.027 RESID 81 (A): C 177.600 177.600 179.093 -1.493 RESID 81 (A): CA 55.200 55.200 54.974 0.226 RESID 81 (A): CB 17.300 17.300 18.024 -0.724 RESID 81 (A): H 8.580 8.580 7.782 0.798 RESID 82 (A): N 119.800 119.800 121.252 -1.452 RESID 82 (A): HA 4.210 4.210 3.940 0.270 RESID 82 (A): C 180.700 180.700 179.357 1.343 RESID 82 (A): CA 55.400 55.400 54.709 0.691 RESID 82 (A): CB 17.900 17.900 18.375 -0.475 RESID 82 (A): H 7.230 7.230 7.711 -0.481 RESID 83 (R): N 118.300 118.300 119.048 -0.748 RESID 83 (R): HA 4.340 4.340 4.033 0.307 RESID 83 (R): C 180.500 180.500 179.057 1.443 RESID 83 (R): CA 58.500 58.500 58.291 0.209 RESID 83 (R): CB 31.900 31.900 29.638 2.262 RESID 83 (R): H 8.510 8.510 7.939 0.571 RESID 84 (I): N 121.300 121.300 119.969 1.331 RESID 84 (I): HA 3.380 3.380 3.627 -0.247 RESID 84 (I): C 177.300 177.300 177.786 -0.486 RESID 84 (I): CA 66.200 66.200 65.323 0.877 RESID 84 (I): CB 37.700 37.700 37.352 0.348 RESID 84 (I): H 8.340 8.340 8.132 0.208 RESID 85 (D): N 120.200 120.200 119.729 0.471 RESID 85 (D): HA 4.410 4.410 4.295 0.115 RESID 85 (D): C 180.200 180.200 178.473 1.727 RESID 85 (D): CA 58.000 58.000 57.632 0.368 RESID 85 (D): CB 39.500 39.500 40.778 -1.278 RESID 85 (D): H 8.330 8.330 7.902 0.428 RESID 86 (E): N 121.100 121.100 119.369 1.731 RESID 86 (E): HA 4.120 4.120 4.090 0.030 RESID 86 (E): C 179.800 179.800 179.396 0.404 RESID 86 (E): CA 59.300 59.300 59.214 0.086 RESID 86 (E): CB 29.500 29.500 29.519 -0.019 RESID 86 (E): H 8.060 8.060 8.263 -0.203 RESID 87 (L): N 122.700 122.700 119.709 2.991 RESID 87 (L): HA 4.200 4.200 4.125 0.075 RESID 87 (L): C 180.500 180.500 179.174 1.326 RESID 87 (L): CA 58.200 58.200 57.402 0.798 RESID 87 (L): CB 42.100 42.100 41.788 0.312 RESID 87 (L): H 8.090 8.090 7.678 0.412 RESID 88 (V): N 122.800 122.800 120.585 2.215 RESID 88 (V): HA 3.540 3.540 3.672 -0.132 RESID 88 (V): C 179.200 179.200 178.206 0.994 RESID 88 (V): CA 66.800 66.800 66.127 0.673 RESID 88 (V): CB 32.300 32.300 30.738 1.562 RESID 88 (V): H 9.030 9.030 8.065 0.965 RESID 89 (A): N 122.900 122.900 122.305 0.595 RESID 89 (A): HA 4.220 4.220 3.932 0.288 RESID 89 (A): C 180.000 180.000 179.098 0.902 RESID 89 (A): CA 54.700 54.700 55.162 -0.462 RESID 89 (A): CB 18.000 18.000 18.125 -0.125 RESID 89 (A): H 8.170 8.170 7.861 0.309 RESID 90 (A): N 120.100 120.100 120.792 -0.692 RESID 90 (A): HA 4.270 4.270 4.093 0.177 RESID 90 (A): C 179.200 179.200 179.102 0.098 RESID 90 (A): CA 53.900 53.900 54.523 -0.622 RESID 90 (A): CB 18.500 18.500 18.493 0.007 RESID 90 (A): H 7.820 7.820 7.827 -0.007 RESID 91 (K): N 118.900 118.900 120.049 -1.149 RESID 91 (K): HA 4.190 4.190 4.188 0.002 RESID 91 (K): C 178.400 178.400 178.748 -0.348 RESID 91 (K): CA 58.500 58.500 57.276 1.224 RESID 91 (K): CB 32.400 32.400 32.880 -0.480 RESID 91 (K): H 7.660 7.660 7.875 -0.215 RESID 92 (G): N 107.200 107.200 106.736 0.464 RESID 92 (G): C 174.700 174.700 174.261 0.439 RESID 92 (G): CA 46.000 46.000 45.285 0.715 RESID 92 (G): H 8.090 8.090 7.826 0.264 RESID 93 (A): N 123.300 123.300 123.749 -0.449 RESID 93 (A): HA 4.320 4.320 3.983 0.337 RESID 93 (A): C 178.300 178.300 177.354 0.946 RESID 93 (A): CA 53.100 53.100 52.444 0.656 RESID 93 (A): CB 19.000 19.000 17.289 1.711 RESID 93 (A): H 7.900 7.900 7.704 0.196 RESID 94 (L): N 119.800 119.800 117.207 2.593 RESID 94 (L): HA 4.290 4.290 4.204 0.086 RESID 94 (L): C 177.900 177.900 177.314 0.586 RESID 94 (L): CA 55.900 55.900 54.628 1.272 RESID 94 (L): CB 42.300 42.300 41.078 1.222 RESID 94 (L): H 7.940 7.940 8.336 -0.396 RESID 95 (E): N 120.100 120.100 117.438 2.662 RESID 95 (E): HA 4.190 4.190 4.269 -0.079 RESID 95 (E): C 176.500 176.500 177.719 -1.219 RESID 95 (E): CA 56.900 56.900 57.331 -0.431 RESID 95 (E): CB 30.200 30.200 29.489 0.711 RESID 95 (E): H 8.130 8.130 8.069 0.061 RESID 96 (H): N 119.200 119.200 116.309 2.891 RESID 96 (H): CA 56.300 56.300 58.585 -2.285 RESID 96 (H): CB 30.300 30.300 28.290 2.010 RESID 96 (H): H 8.160 8.160 8.260 -0.100 N HA C CA CB H RESID 3 (S): 3.437 -0.204 0.235 0.684 -0.282 0.841 RESID 4 (T): 0.686 -0.131 -0.133 1.415 -1.463 0.157 RESID 5 (F): -0.993 -0.525 ----- 1.661 0.091 0.684 RESID 6 (D): 0.837 -0.275 0.763 0.531 0.301 -0.413 RESID 7 (R): 0.253 0.001 0.450 0.881 1.389 0.376 RESID 8 (V): 0.485 -0.187 -1.020 0.129 0.240 0.213 RESID 9 (A): 1.532 -0.117 -0.563 0.341 -0.458 0.708 RESID 10 (T): -1.546 -0.205 -1.117 0.312 0.365 0.330 RESID 11 (I): 0.076 0.242 1.703 -0.145 0.879 -0.390 RESID 12 (I): 3.587 -0.287 -0.892 1.852 0.325 0.714 RESID 13 (A): -0.427 0.088 1.251 0.361 0.279 0.353 RESID 14 (E): -0.995 0.000 0.305 0.488 0.681 0.248 RESID 15 (T): 0.432 -0.132 0.416 1.011 -0.139 0.297 RESID 16 (C): -1.929 -0.042 0.357 -0.031 0.907 0.108 RESID 17 (D): -0.369 -0.041 -0.212 0.219 -0.868 -0.243 RESID 18 (I): -1.029 0.033 5.309 0.841 3.886 -0.053 RESID 19 (P): ----- -0.124 ----- 0.001 -0.193 ----- RESID 20 (R): 3.115 -0.050 0.132 -0.256 -0.203 0.282 RESID 21 (E): 0.308 0.105 -0.084 0.090 -0.507 1.039 RESID 22 (T): -1.085 -0.073 -1.239 0.416 0.714 0.113 RESID 23 (I): -2.630 -0.347 -0.552 1.800 0.240 0.159 RESID 24 (T): -1.834 0.293 ----- -0.147 0.773 -0.046 RESID 25 (P): ----- 0.161 -1.033 0.313 0.467 ----- RESID 26 (E): -2.073 -0.124 0.871 0.874 0.792 -1.143 RESID 27 (S): 0.355 -0.143 -1.594 1.367 0.323 0.633 RESID 28 (H): 1.689 -0.074 2.314 0.124 1.011 1.688 RESID 29 (A): -1.572 -0.112 -2.956 0.077 -0.081 0.667 RESID 30 (I): -2.656 -0.095 -0.711 -1.060 0.393 0.655 RESID 31 (D): 1.432 -0.246 ----- 0.662 -1.145 0.215 RESID 32 (D): -4.905 0.336 -0.699 0.698 -0.015 0.483 RESID 33 (L): -5.064 0.234 0.053 -0.945 -1.437 -0.864 RESID 34 (G): 0.523 ----- 0.174 1.859 ----- -0.353 RESID 35 (I): 0.167 -0.204 0.205 1.792 -1.776 -0.308 RESID 36 (D): -1.051 0.181 -0.154 -1.982 -0.758 0.321 RESID 37 (S): -3.193 -0.478 -1.154 -0.734 2.502 0.078 RESID 38 (L): 2.036 0.140 1.765 -0.369 -0.701 -0.256 RESID 39 (D): 2.176 -0.053 0.481 -0.674 0.712 0.727 RESID 40 (F): -1.741 -0.301 0.658 1.562 -0.816 0.489 RESID 41 (L): -1.905 0.241 0.680 0.360 -0.387 -0.101 RESID 42 (D): 0.621 -0.092 0.967 -0.017 -0.762 -0.424 RESID 43 (I): 3.404 -0.184 -0.863 0.538 0.803 0.008 RESID 44 (A): 0.735 -0.039 -1.355 1.149 0.587 1.423 RESID 45 (F): -2.009 0.466 0.927 -1.319 0.186 0.031 RESID 46 (A): -0.889 0.096 1.626 -0.153 1.000 0.068 RESID 47 (I): 4.426 0.052 -0.494 0.376 0.454 1.073 RESID 48 (D): 2.944 0.208 1.701 -0.518 -0.565 0.808 RESID 49 (K): -0.688 -0.053 -0.464 -0.106 0.138 -0.008 RESID 50 (A): -1.317 -0.100 0.004 -0.025 0.502 0.514 RESID 51 (F): -3.300 0.060 0.489 -0.397 1.441 0.525 RESID 52 (G): 5.048 ----- 0.445 1.863 ----- 0.557 RESID 53 (I): -1.843 0.156 -0.674 0.277 2.782 -0.004 RESID 54 (K): -2.273 -0.070 -0.292 -1.235 -0.195 -0.297 RESID 55 (L): 2.524 -0.529 ----- 1.268 0.048 2.243 RESID 56 (P): ----- 0.362 -1.016 -0.349 -2.458 ----- RESID 57 (L): -0.540 -0.045 1.185 0.205 0.715 0.222 RESID 58 (E): 0.684 0.015 -0.187 -0.173 0.321 0.327 RESID 59 (K): 1.424 0.040 0.046 -0.383 0.050 -0.533 RESID 60 (W): 1.487 -0.310 -1.254 0.032 0.480 0.281 RESID 61 (T): -3.179 -0.376 -0.434 -0.169 0.398 0.036 RESID 62 (Q): 1.631 -0.115 -0.542 -0.219 -0.678 0.049 RESID 63 (E): -1.743 -0.059 0.515 0.619 0.717 0.166 RESID 64 (V): -0.987 0.013 1.893 -0.690 0.377 0.147 RESID 65 (N): 1.919 0.059 0.677 0.492 -0.506 0.270 RESID 66 (D): 1.508 -0.082 1.007 0.713 0.542 0.509 RESID 67 (G): 0.459 ----- -0.594 -0.291 ----- 0.269 RESID 68 (K): 0.125 0.155 -1.494 -1.634 0.433 0.394 RESID 69 (A): -1.240 -0.057 0.179 -0.475 2.862 -0.204 RESID 70 (T): -7.893 0.456 -0.880 -3.581 0.724 -0.374 RESID 71 (T): -7.918 0.195 0.862 -1.147 0.258 0.408 RESID 72 (E): 1.610 -0.135 -1.665 0.263 -0.105 0.017 RESID 73 (Q): 0.592 -0.173 -3.158 -0.075 0.068 -0.303 RESID 74 (Y): 0.114 -0.172 -2.337 -1.077 0.696 -1.267 RESID 75 (F): -8.002 0.305 3.179 -1.985 -0.532 -0.197 RESID 76 (V): -0.353 0.223 3.001 1.407 -0.328 -0.658 RESID 77 (L): 2.444 -0.040 -0.145 0.572 -0.021 0.171 RESID 78 (K): -2.308 0.188 -0.838 0.010 -0.653 1.092 RESID 79 (N): 1.776 0.157 -1.363 -0.793 -0.875 -0.535 RESID 80 (L): 2.065 -0.005 0.842 0.519 -0.861 -0.297 RESID 81 (A): -2.393 -0.027 -1.493 0.226 -0.724 0.798 RESID 82 (A): -1.452 0.270 1.343 0.691 -0.475 -0.481 RESID 83 (R): -0.748 0.307 1.443 0.209 2.262 0.571 RESID 84 (I): 1.331 -0.247 -0.486 0.877 0.348 0.208 RESID 85 (D): 0.471 0.115 1.727 0.368 -1.278 0.428 RESID 86 (E): 1.731 0.030 0.404 0.086 -0.019 -0.203 RESID 87 (L): 2.991 0.075 1.326 0.798 0.312 0.412 RESID 88 (V): 2.215 -0.132 0.994 0.673 1.562 0.965 RESID 89 (A): 0.595 0.288 0.902 -0.462 -0.125 0.309 RESID 90 (A): -0.692 0.177 0.098 -0.622 0.007 -0.007 RESID 91 (K): -1.149 0.002 -0.348 1.224 -0.480 -0.215 RESID 92 (G): 0.464 ----- 0.439 0.715 ----- 0.264 RESID 93 (A): -0.449 0.337 0.946 0.656 1.711 0.196 RESID 94 (L): 2.593 0.086 0.586 1.272 1.222 -0.396 RESID 95 (E): 2.662 -0.079 -1.219 -0.431 0.711 0.061 RESID 96 (H): 2.891 ----- ----- -2.285 2.010 -0.100 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 91 Average Difference: 0.129 +/- 2.461 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 98 Average Difference: -0.016 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 89 Average Difference: -0.131 +/- 1.293 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 95 Average Difference: -0.146 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 91 Average Difference: -0.232 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 91 Average Difference: -0.195 +/- 0.545 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.487 0.093 RESID 2 (T): C 174.500 174.500 172.628 1.872 RESID 2 (T): CA 61.700 61.700 62.375 -0.675 RESID 2 (T): CB 70.400 70.400 69.200 1.200 RESID 3 (S): N 120.600 120.600 120.568 0.032 RESID 3 (S): HA 4.770 4.770 4.641 0.129 RESID 3 (S): C 175.100 175.100 174.309 0.791 RESID 3 (S): CA 58.300 58.300 57.435 0.865 RESID 3 (S): CB 65.000 65.000 63.963 1.037 RESID 3 (S): H 9.090 9.090 8.412 0.678 RESID 4 (T): N 120.500 120.500 118.831 1.669 RESID 4 (T): HA 4.230 4.230 4.427 -0.197 RESID 4 (T): C 176.200 176.200 175.962 0.238 RESID 4 (T): CA 67.700 67.700 66.475 1.225 RESID 4 (T): CB 67.500 67.500 69.024 -1.524 RESID 4 (T): H 8.890 8.890 8.656 0.234 RESID 5 (F): N 121.100 121.100 122.187 -1.087 RESID 5 (F): HA 3.800 3.800 4.255 -0.455 RESID 5 (F): CA 62.700 62.700 60.585 2.115 RESID 5 (F): CB 38.700 38.700 38.614 0.086 RESID 5 (F): H 9.110 9.110 8.615 0.495 RESID 6 (D): N 119.800 119.800 118.924 0.876 RESID 6 (D): HA 3.840 3.840 4.022 -0.182 RESID 6 (D): C 179.200 179.200 178.321 0.879 RESID 6 (D): CA 57.900 57.900 57.675 0.225 RESID 6 (D): CB 40.900 40.900 40.745 0.155 RESID 6 (D): H 8.120 8.120 8.542 -0.422 RESID 7 (R): N 119.200 119.200 118.825 0.375 RESID 7 (R): HA 4.070 4.070 3.985 0.085 RESID 7 (R): C 179.400 179.400 178.795 0.605 RESID 7 (R): CA 59.300 59.300 58.393 0.907 RESID 7 (R): CB 31.100 31.100 29.643 1.457 RESID 7 (R): H 8.020 8.020 7.816 0.204 RESID 8 (V): N 120.600 120.600 120.109 0.491 RESID 8 (V): HA 3.510 3.510 3.714 -0.204 RESID 8 (V): C 176.800 176.800 177.814 -1.014 RESID 8 (V): CA 67.000 67.000 66.820 0.180 RESID 8 (V): CB 31.600 31.600 31.368 0.232 RESID 8 (V): H 8.520 8.520 8.031 0.489 RESID 9 (A): N 122.800 122.800 120.779 2.021 RESID 9 (A): HA 3.670 3.670 3.956 -0.286 RESID 9 (A): C 179.000 179.000 179.639 -0.639 RESID 9 (A): CA 55.800 55.800 55.212 0.588 RESID 9 (A): CB 17.200 17.200 17.723 -0.523 RESID 9 (A): H 8.920 8.920 8.131 0.789 RESID 10 (T): N 114.300 114.300 116.993 -2.693 RESID 10 (T): HA 3.800 3.800 3.872 -0.072 RESID 10 (T): C 175.500 175.500 176.533 -1.033 RESID 10 (T): CA 67.400 67.400 67.571 -0.171 RESID 10 (T): CB 68.900 68.900 68.706 0.195 RESID 10 (T): H 7.790 7.790 7.708 0.082 RESID 11 (I): N 122.100 122.100 122.123 -0.023 RESID 11 (I): HA 3.880 3.880 3.655 0.225 RESID 11 (I): C 179.700 179.700 178.075 1.625 RESID 11 (I): CA 65.500 65.500 65.843 -0.343 RESID 11 (I): CB 38.600 38.600 37.864 0.736 RESID 11 (I): H 7.760 7.760 8.083 -0.323 RESID 12 (I): N 123.100 123.100 118.974 4.126 RESID 12 (I): HA 3.410 3.410 3.650 -0.240 RESID 12 (I): C 176.800 176.800 178.046 -1.246 RESID 12 (I): CA 67.000 67.000 65.095 1.905 RESID 12 (I): CB 37.900 37.900 37.512 0.388 RESID 12 (I): H 8.750 8.750 7.896 0.854 RESID 13 (A): N 122.600 122.600 123.746 -1.146 RESID 13 (A): HA 4.280 4.280 4.394 -0.114 RESID 13 (A): C 180.700 180.700 179.670 1.030 RESID 13 (A): CA 55.700 55.700 55.041 0.659 RESID 13 (A): CB 18.600 18.600 18.438 0.162 RESID 13 (A): H 8.430 8.430 7.914 0.516 RESID 14 (E): N 114.500 114.500 116.271 -1.771 RESID 14 (E): HA 4.190 4.190 4.172 0.018 RESID 14 (E): C 179.100 179.100 179.147 -0.047 RESID 14 (E): CA 58.400 58.400 58.126 0.274 RESID 14 (E): CB 30.000 30.000 29.540 0.460 RESID 14 (E): H 8.290 8.290 8.028 0.262 RESID 15 (T): N 115.500 115.500 115.118 0.382 RESID 15 (T): HA 4.080 4.080 4.234 -0.154 RESID 15 (T): C 176.200 176.200 175.598 0.602 RESID 15 (T): CA 66.500 66.500 65.647 0.853 RESID 15 (T): CB 69.400 69.400 69.311 0.089 RESID 15 (T): H 8.390 8.390 8.346 0.044 RESID 16 (C): N 116.000 116.000 119.108 -3.108 RESID 16 (C): HA 4.570 4.570 4.551 0.019 RESID 16 (C): C 173.700 173.700 174.038 -0.338 RESID 16 (C): CA 59.200 59.200 58.307 0.893 RESID 16 (C): CB 29.600 29.600 28.898 0.702 RESID 16 (C): H 8.130 8.130 7.993 0.137 RESID 17 (D): N 119.900 119.900 120.712 -0.812 RESID 17 (D): HA 4.410 4.410 4.482 -0.072 RESID 17 (D): C 174.700 174.700 174.912 -0.212 RESID 17 (D): CA 55.200 55.200 55.132 0.068 RESID 17 (D): CB 38.900 38.900 39.718 -0.818 RESID 17 (D): H 7.740 7.740 7.744 -0.004 RESID 18 (I): N 119.100 119.100 119.248 -0.148 RESID 18 (I): HA 4.590 4.590 4.629 -0.039 RESID 18 (I): C 179.400 179.400 174.015 5.385 RESID 18 (I): CA 57.800 57.800 56.974 0.826 RESID 18 (I): CB 42.000 42.000 38.388 3.612 RESID 18 (I): H 7.410 7.410 7.512 -0.102 RESID 19 (P): HA 4.370 4.370 4.463 -0.093 RESID 19 (P): CA 63.100 63.100 63.466 -0.366 RESID 19 (P): CB 32.100 32.100 32.111 -0.011 RESID 20 (R): N 129.100 129.100 126.589 2.511 RESID 20 (R): HA 3.860 3.860 3.904 -0.044 RESID 20 (R): C 178.500 178.500 178.471 0.029 RESID 20 (R): CA 58.800 58.800 59.176 -0.376 RESID 20 (R): CB 29.500 29.500 29.808 -0.308 RESID 20 (R): H 9.150 9.150 8.890 0.260 RESID 21 (E): N 117.300 117.300 116.601 0.699 RESID 21 (E): HA 4.300 4.300 4.211 0.089 RESID 21 (E): C 177.200 177.200 177.438 -0.238 RESID 21 (E): CA 58.600 58.600 58.401 0.199 RESID 21 (E): CB 28.500 28.500 29.076 -0.577 RESID 21 (E): H 9.820 9.820 8.883 0.938 RESID 22 (T): N 110.200 110.200 109.903 0.297 RESID 22 (T): HA 4.340 4.340 4.429 -0.089 RESID 22 (T): C 173.000 173.000 174.596 -1.596 RESID 22 (T): CA 62.300 62.300 61.418 0.882 RESID 22 (T): CB 70.000 70.000 69.491 0.509 RESID 22 (T): H 7.780 7.780 7.737 0.043 RESID 23 (I): N 122.600 122.600 125.251 -2.651 RESID 23 (I): HA 4.000 4.000 4.314 -0.314 RESID 23 (I): C 174.700 174.700 175.414 -0.714 RESID 23 (I): CA 62.600 62.600 60.850 1.750 RESID 23 (I): CB 38.500 38.500 36.987 1.512 RESID 23 (I): H 7.590 7.590 7.332 0.258 RESID 24 (T): N 118.600 118.600 119.069 -0.469 RESID 24 (T): HA 5.290 5.290 5.009 0.281 RESID 24 (T): CA 59.000 59.000 58.941 0.059 RESID 24 (T): CB 69.800 69.800 69.484 0.316 RESID 24 (T): H 8.580 8.580 8.369 0.211 RESID 25 (P): HA 3.770 3.770 3.275 0.495 RESID 25 (P): C 176.200 176.200 177.152 -0.952 RESID 25 (P): CA 64.900 64.900 64.584 0.316 RESID 25 (P): CB 31.800 31.800 31.319 0.481 RESID 26 (E): N 110.900 110.900 114.239 -3.339 RESID 26 (E): HA 4.170 4.170 4.361 -0.191 RESID 26 (E): C 176.900 176.900 175.656 1.244 RESID 26 (E): CA 56.300 56.300 55.316 0.984 RESID 26 (E): CB 29.500 29.500 29.695 -0.195 RESID 26 (E): H 7.380 7.380 8.313 -0.933 RESID 27 (S): N 118.100 118.100 116.780 1.320 RESID 27 (S): HA 4.300 4.300 4.533 -0.233 RESID 27 (S): C 172.100 172.100 173.445 -1.345 RESID 27 (S): CA 61.000 61.000 58.931 2.069 RESID 27 (S): CB 64.200 64.200 64.134 0.066 RESID 27 (S): H 8.040 8.040 7.469 0.571 RESID 28 (H): N 128.200 128.200 125.674 2.526 RESID 28 (H): HA 4.740 4.740 4.775 -0.035 RESID 28 (H): C 178.200 178.200 175.811 2.389 RESID 28 (H): CA 56.300 56.300 56.261 0.039 RESID 28 (H): CB 32.600 32.600 31.469 1.131 RESID 28 (H): H 10.680 10.680 9.014 1.666 RESID 29 (A): N 130.100 130.100 131.815 -1.715 RESID 29 (A): HA 3.950 3.950 4.134 -0.184 RESID 29 (A): C 175.700 175.700 178.728 -3.028 RESID 29 (A): CA 55.900 55.900 56.030 -0.130 RESID 29 (A): CB 18.800 18.800 19.209 -0.409 RESID 29 (A): H 9.270 9.270 8.727 0.543 RESID 30 (I): N 113.300 113.300 116.550 -3.250 RESID 30 (I): HA 4.210 4.210 4.334 -0.124 RESID 30 (I): C 177.200 177.200 178.146 -0.946 RESID 30 (I): CA 62.900 62.900 64.004 -1.104 RESID 30 (I): CB 39.100 39.100 38.307 0.793 RESID 30 (I): H 8.540 8.540 7.763 0.777 RESID 31 (D): N 120.600 120.600 119.042 1.558 RESID 31 (D): HA 4.180 4.180 4.358 -0.178 RESID 31 (D): CA 57.500 57.500 56.976 0.524 RESID 31 (D): CB 40.000 40.000 41.194 -1.194 RESID 31 (D): H 8.480 8.480 8.268 0.212 RESID 32 (D): N 114.200 114.200 118.441 -4.241 RESID 32 (D): HA 5.060 5.060 4.557 0.503 RESID 32 (D): C 177.500 177.500 178.402 -0.902 RESID 32 (D): CA 56.000 56.000 56.065 -0.065 RESID 32 (D): CB 42.200 42.200 41.786 0.414 RESID 32 (D): H 8.450 8.450 7.992 0.458 RESID 33 (L): N 114.000 114.000 118.581 -4.581 RESID 33 (L): HA 4.470 4.470 4.301 0.169 RESID 33 (L): C 177.400 177.400 177.611 -0.211 RESID 33 (L): CA 54.900 54.900 55.725 -0.825 RESID 33 (L): CB 41.200 41.200 42.528 -1.328 RESID 33 (L): H 7.230 7.230 7.956 -0.726 RESID 34 (G): N 107.000 107.000 106.808 0.192 RESID 34 (G): C 174.500 174.500 174.970 -0.470 RESID 34 (G): CA 46.900 46.900 45.601 1.299 RESID 34 (G): H 7.330 7.330 8.044 -0.714 RESID 35 (I): N 120.700 120.700 119.817 0.883 RESID 35 (I): HA 4.110 4.110 4.099 0.011 RESID 35 (I): C 175.300 175.300 175.071 0.229 RESID 35 (I): CA 62.000 62.000 61.733 0.267 RESID 35 (I): CB 37.900 37.900 39.131 -1.231 RESID 35 (I): H 7.820 7.820 7.986 -0.166 RESID 36 (D): N 126.800 126.800 125.258 1.542 RESID 36 (D): HA 4.840 4.840 4.834 0.006 RESID 36 (D): C 177.100 177.100 177.169 -0.069 RESID 36 (D): CA 52.600 52.600 52.481 0.118 RESID 36 (D): CB 42.500 42.500 43.535 -1.035 RESID 36 (D): H 8.780 8.780 8.084 0.696 RESID 37 (S): N 114.000 114.000 118.851 -4.851 RESID 37 (S): HA 4.170 4.170 4.407 -0.237 RESID 37 (S): C 175.700 175.700 176.732 -1.032 RESID 37 (S): CA 60.700 60.700 61.526 -0.827 RESID 37 (S): CB 65.800 65.800 62.981 2.819 RESID 37 (S): H 8.750 8.750 8.653 0.097 RESID 38 (L): N 123.200 123.200 120.442 2.758 RESID 38 (L): HA 4.220 4.220 4.141 0.079 RESID 38 (L): C 180.200 180.200 179.009 1.191 RESID 38 (L): CA 57.800 57.800 57.782 0.018 RESID 38 (L): CB 41.000 41.000 40.717 0.283 RESID 38 (L): H 8.030 8.030 8.247 -0.217 RESID 39 (D): N 121.500 121.500 119.317 2.183 RESID 39 (D): HA 4.440 4.440 4.455 -0.015 RESID 39 (D): C 179.000 179.000 178.654 0.346 RESID 39 (D): CA 57.200 57.200 57.851 -0.651 RESID 39 (D): CB 41.200 41.200 40.882 0.318 RESID 39 (D): H 8.390 8.390 7.616 0.774 RESID 40 (F): N 118.900 118.900 121.717 -2.817 RESID 40 (F): HA 4.050 4.050 4.333 -0.283 RESID 40 (F): C 177.500 177.500 177.416 0.084 RESID 40 (F): CA 61.800 61.800 61.112 0.688 RESID 40 (F): CB 38.400 38.400 39.496 -1.096 RESID 40 (F): H 8.640 8.640 8.233 0.407 RESID 41 (L): N 118.800 118.800 119.280 -0.480 RESID 41 (L): HA 3.980 3.980 3.914 0.066 RESID 41 (L): C 179.300 179.300 178.768 0.532 RESID 41 (L): CA 58.400 58.400 58.293 0.107 RESID 41 (L): CB 41.000 41.000 41.355 -0.355 RESID 41 (L): H 7.660 7.660 8.478 -0.818 RESID 42 (D): N 119.700 119.700 119.412 0.288 RESID 42 (D): HA 4.590 4.590 4.741 -0.151 RESID 42 (D): C 179.800 179.800 178.782 1.018 RESID 42 (D): CA 57.600 57.600 57.028 0.572 RESID 42 (D): CB 40.300 40.300 40.929 -0.629 RESID 42 (D): H 7.320 7.320 7.831 -0.511 RESID 43 (I): N 122.700 122.700 120.216 2.484 RESID 43 (I): HA 3.520 3.520 3.666 -0.146 RESID 43 (I): C 177.100 177.100 177.432 -0.332 RESID 43 (I): CA 65.200 65.200 65.138 0.062 RESID 43 (I): CB 37.900 37.900 37.774 0.126 RESID 43 (I): H 8.090 8.090 8.015 0.075 RESID 44 (A): N 122.600 122.600 122.223 0.377 RESID 44 (A): HA 3.860 3.860 4.005 -0.145 RESID 44 (A): C 178.500 178.500 179.623 -1.123 RESID 44 (A): CA 55.700 55.700 54.519 1.181 RESID 44 (A): CB 18.300 18.300 17.747 0.553 RESID 44 (A): H 8.830 8.830 7.654 1.176 RESID 45 (F): N 117.300 117.300 119.614 -2.314 RESID 45 (F): HA 4.500 4.500 4.031 0.469 RESID 45 (F): C 178.300 178.300 177.500 0.800 RESID 45 (F): CA 60.600 60.600 62.275 -1.675 RESID 45 (F): CB 38.700 38.700 38.763 -0.063 RESID 45 (F): H 8.090 8.090 8.094 -0.004 RESID 46 (A): N 121.600 121.600 122.704 -1.104 RESID 46 (A): HA 4.170 4.170 4.094 0.076 RESID 46 (A): C 181.400 181.400 179.613 1.787 RESID 46 (A): CA 55.000 55.000 55.134 -0.134 RESID 46 (A): CB 19.200 19.200 18.069 1.131 RESID 46 (A): H 7.780 7.780 7.977 -0.197 RESID 47 (I): N 122.900 122.900 118.938 3.962 RESID 47 (I): HA 3.780 3.780 3.808 -0.028 RESID 47 (I): C 177.000 177.000 177.525 -0.525 RESID 47 (I): CA 66.000 66.000 65.729 0.271 RESID 47 (I): CB 38.000 38.000 37.576 0.424 RESID 47 (I): H 8.960 8.960 8.168 0.792 RESID 48 (D): N 123.900 123.900 121.028 2.872 RESID 48 (D): HA 4.370 4.370 4.435 -0.065 RESID 48 (D): C 180.200 180.200 178.725 1.475 RESID 48 (D): CA 57.700 57.700 57.571 0.129 RESID 48 (D): CB 40.300 40.300 40.861 -0.561 RESID 48 (D): H 8.950 8.950 7.970 0.980 RESID 49 (K): N 117.500 117.500 118.509 -1.009 RESID 49 (K): HA 4.020 4.020 4.109 -0.089 RESID 49 (K): C 178.800 178.800 178.814 -0.014 RESID 49 (K): CA 58.600 58.600 58.583 0.017 RESID 49 (K): CB 32.600 32.600 32.517 0.083 RESID 49 (K): H 7.590 7.590 7.715 -0.125 RESID 50 (A): N 121.100 121.100 121.899 -0.799 RESID 50 (A): HA 4.030 4.030 4.092 -0.062 RESID 50 (A): C 179.400 179.400 179.294 0.106 RESID 50 (A): CA 54.600 54.600 54.486 0.114 RESID 50 (A): CB 19.100 19.100 18.639 0.461 RESID 50 (A): H 8.180 8.180 7.895 0.285 RESID 51 (F): N 111.600 111.600 115.116 -3.516 RESID 51 (F): HA 4.540 4.540 4.499 0.041 RESID 51 (F): C 176.200 176.200 175.913 0.287 RESID 51 (F): CA 58.400 58.400 58.578 -0.178 RESID 51 (F): CB 40.500 40.500 39.370 1.130 RESID 51 (F): H 8.620 8.620 7.897 0.723 RESID 52 (G): N 112.100 112.100 108.198 3.902 RESID 52 (G): C 174.900 174.900 174.338 0.562 RESID 52 (G): CA 47.500 47.500 45.781 1.719 RESID 52 (G): H 8.140 8.140 7.804 0.336 RESID 53 (I): N 111.000 111.000 113.639 -2.639 RESID 53 (I): HA 4.670 4.670 4.559 0.111 RESID 53 (I): C 173.500 173.500 173.831 -0.331 RESID 53 (I): CA 58.600 58.600 58.303 0.297 RESID 53 (I): CB 42.900 42.900 40.638 2.262 RESID 53 (I): H 7.520 7.520 7.559 -0.039 RESID 54 (K): N 119.600 119.600 120.428 -0.828 RESID 54 (K): HA 4.610 4.610 4.428 0.182 RESID 54 (K): C 175.900 175.900 175.073 0.827 RESID 54 (K): CA 53.300 53.300 55.160 -1.860 RESID 54 (K): CB 33.000 33.000 34.128 -1.128 RESID 54 (K): H 7.940 7.940 8.090 -0.150 RESID 55 (L): N 130.800 130.800 126.806 3.994 RESID 55 (L): HA 3.850 3.850 4.281 -0.431 RESID 55 (L): CA 53.300 53.300 52.284 1.016 RESID 55 (L): CB 42.000 42.000 41.700 0.300 RESID 55 (L): H 10.700 10.700 8.362 2.338 RESID 56 (P): HA 4.600 4.600 4.173 0.427 RESID 56 (P): C 174.600 174.600 176.337 -1.737 RESID 56 (P): CA 61.500 61.500 62.187 -0.687 RESID 56 (P): CB 27.500 27.500 30.128 -2.628 RESID 57 (L): N 121.300 121.300 123.891 -2.591 RESID 57 (L): HA 3.410 3.410 3.717 -0.307 RESID 57 (L): C 179.100 179.100 178.504 0.596 RESID 57 (L): CA 58.200 58.200 58.514 -0.313 RESID 57 (L): CB 42.100 42.100 41.335 0.765 RESID 57 (L): H 7.490 7.490 7.657 -0.167 RESID 58 (E): N 119.200 119.200 118.762 0.438 RESID 58 (E): HA 3.980 3.980 3.920 0.060 RESID 58 (E): C 178.500 178.500 178.622 -0.122 RESID 58 (E): CA 59.900 59.900 60.024 -0.124 RESID 58 (E): CB 28.700 28.700 29.385 -0.685 RESID 58 (E): H 8.860 8.860 8.465 0.395 RESID 59 (K): N 122.100 122.100 119.809 2.291 RESID 59 (K): HA 4.100 4.100 4.022 0.078 RESID 59 (K): C 178.700 178.700 179.050 -0.350 RESID 59 (K): CA 58.900 58.900 59.365 -0.465 RESID 59 (K): CB 32.200 32.200 31.971 0.229 RESID 59 (K): H 7.420 7.420 7.989 -0.569 RESID 60 (W): N 120.000 120.000 118.333 1.667 RESID 60 (W): HA 4.200 4.200 4.582 -0.382 RESID 60 (W): C 178.300 178.300 179.527 -1.227 RESID 60 (W): CA 57.700 57.700 57.500 0.200 RESID 60 (W): CB 28.600 28.600 27.903 0.697 RESID 60 (W): H 8.140 8.140 8.046 0.094 RESID 61 (T): N 113.200 113.200 116.249 -3.049 RESID 61 (T): HA 3.870 3.870 4.134 -0.264 RESID 61 (T): C 176.300 176.300 177.056 -0.756 RESID 61 (T): CA 67.100 67.100 67.260 -0.160 RESID 61 (T): CB 68.900 68.900 68.270 0.630 RESID 61 (T): H 8.390 8.390 8.410 -0.020 RESID 62 (Q): N 122.300 122.300 120.782 1.518 RESID 62 (Q): HA 4.040 4.040 4.108 -0.068 RESID 62 (Q): C 177.900 177.900 178.485 -0.585 RESID 62 (Q): CA 59.000 59.000 59.273 -0.273 RESID 62 (Q): CB 28.100 28.100 28.614 -0.514 RESID 62 (Q): H 7.810 7.810 7.901 -0.091 RESID 63 (E): N 119.000 119.000 120.700 -1.700 RESID 63 (E): HA 4.070 4.070 4.105 -0.035 RESID 63 (E): C 180.000 180.000 179.608 0.392 RESID 63 (E): CA 60.200 60.200 59.568 0.632 RESID 63 (E): CB 30.400 30.400 29.725 0.675 RESID 63 (E): H 8.410 8.410 8.013 0.397 RESID 64 (V): N 119.600 119.600 120.629 -1.029 RESID 64 (V): HA 4.120 4.120 4.010 0.110 RESID 64 (V): C 180.600 180.600 178.649 1.951 RESID 64 (V): CA 65.400 65.400 66.367 -0.967 RESID 64 (V): CB 31.900 31.900 31.941 -0.041 RESID 64 (V): H 8.170 8.170 8.224 -0.054 RESID 65 (N): N 121.700 121.700 119.122 2.578 RESID 65 (N): HA 4.510 4.510 4.515 -0.005 RESID 65 (N): C 177.300 177.300 176.923 0.377 RESID 65 (N): CA 56.300 56.300 55.771 0.529 RESID 65 (N): CB 38.100 38.100 38.147 -0.047 RESID 65 (N): H 8.550 8.550 8.222 0.328 RESID 66 (D): N 118.000 118.000 117.144 0.856 RESID 66 (D): HA 4.770 4.770 4.732 0.038 RESID 66 (D): C 177.000 177.000 177.152 -0.152 RESID 66 (D): CA 54.800 54.800 54.319 0.481 RESID 66 (D): CB 41.300 41.300 40.746 0.554 RESID 66 (D): H 8.470 8.470 7.983 0.487 RESID 67 (G): N 108.600 108.600 108.222 0.378 RESID 67 (G): C 174.800 174.800 175.692 -0.892 RESID 67 (G): CA 46.000 46.000 46.066 -0.066 RESID 67 (G): H 8.100 8.100 7.664 0.436 RESID 68 (K): N 118.900 118.900 118.898 0.002 RESID 68 (K): HA 4.310 4.310 4.321 -0.011 RESID 68 (K): C 175.100 175.100 176.506 -1.406 RESID 68 (K): CA 56.400 56.400 56.781 -0.381 RESID 68 (K): CB 33.500 33.500 33.325 0.174 RESID 68 (K): H 8.400 8.400 8.160 0.240 RESID 69 (A): N 120.400 120.400 121.111 -0.711 RESID 69 (A): HA 4.630 4.630 4.797 -0.167 RESID 69 (A): C 175.900 175.900 176.257 -0.357 RESID 69 (A): CA 50.500 50.500 50.870 -0.370 RESID 69 (A): CB 24.000 24.000 22.260 1.740 RESID 69 (A): H 7.490 7.490 7.674 -0.184 RESID 70 (T): N 109.700 109.700 112.052 -2.352 RESID 70 (T): HA 4.750 4.750 4.619 0.131 RESID 70 (T): C 175.600 175.600 176.227 -0.627 RESID 70 (T): CA 59.600 59.600 60.485 -0.885 RESID 70 (T): CB 70.700 70.700 70.774 -0.074 RESID 70 (T): H 7.930 7.930 8.258 -0.328 RESID 71 (T): N 111.300 111.300 112.843 -1.543 RESID 71 (T): HA 4.110 4.110 4.166 -0.056 RESID 71 (T): C 177.500 177.500 176.570 0.930 RESID 71 (T): CA 65.100 65.100 65.890 -0.790 RESID 71 (T): CB 68.900 68.900 68.622 0.278 RESID 71 (T): H 9.030 9.030 8.434 0.596 RESID 72 (E): N 122.300 122.300 122.664 -0.364 RESID 72 (E): HA 3.860 3.860 4.039 -0.179 RESID 72 (E): C 177.500 177.500 178.999 -1.499 RESID 72 (E): CA 59.900 59.900 60.107 -0.207 RESID 72 (E): CB 29.000 29.000 28.908 0.092 RESID 72 (E): H 8.830 8.830 8.879 -0.049 RESID 73 (Q): N 116.900 116.900 117.081 -0.181 RESID 73 (Q): HA 3.630 3.630 3.821 -0.191 RESID 73 (Q): C 174.000 174.000 177.012 -3.012 RESID 73 (Q): CA 58.000 58.000 58.084 -0.084 RESID 73 (Q): CB 28.600 28.600 28.400 0.200 RESID 73 (Q): H 7.280 7.280 7.645 -0.365 RESID 74 (Y): N 112.700 112.700 113.615 -0.915 RESID 74 (Y): HA 4.080 4.080 4.171 -0.091 RESID 74 (Y): C 173.900 173.900 176.374 -2.474 RESID 74 (Y): CA 56.800 56.800 58.227 -1.427 RESID 74 (Y): CB 40.300 40.300 39.481 0.819 RESID 74 (Y): H 6.310 6.310 7.400 -1.090 RESID 75 (F): N 108.000 108.000 116.149 -8.149 RESID 75 (F): HA 4.660 4.660 4.509 0.151 RESID 75 (F): C 177.900 177.900 174.968 2.932 RESID 75 (F): CA 57.400 57.400 59.929 -2.529 RESID 75 (F): CB 39.700 39.700 39.844 -0.144 RESID 75 (F): H 7.760 7.760 8.204 -0.444 RESID 76 (V): N 120.700 120.700 121.110 -0.410 RESID 76 (V): HA 4.770 4.770 4.428 0.343 RESID 76 (V): C 180.000 180.000 176.703 3.297 RESID 76 (V): CA 62.900 62.900 62.267 0.633 RESID 76 (V): CB 31.200 31.200 31.780 -0.580 RESID 76 (V): H 7.010 7.010 7.457 -0.447 RESID 77 (L): N 131.600 131.600 129.119 2.481 RESID 77 (L): HA 4.030 4.030 4.124 -0.094 RESID 77 (L): C 179.000 179.000 178.989 0.011 RESID 77 (L): CA 59.100 59.100 58.223 0.877 RESID 77 (L): CB 41.000 41.000 40.826 0.174 RESID 77 (L): H 8.860 8.860 8.551 0.309 RESID 78 (K): N 116.700 116.700 119.241 -2.541 RESID 78 (K): HA 4.210 4.210 3.965 0.245 RESID 78 (K): C 178.000 178.000 178.721 -0.721 RESID 78 (K): CA 59.100 59.100 59.070 0.030 RESID 78 (K): CB 31.100 31.100 31.644 -0.544 RESID 78 (K): H 9.540 9.540 8.422 1.118 RESID 79 (N): N 121.500 121.500 119.883 1.617 RESID 79 (N): HA 4.650 4.650 4.451 0.199 RESID 79 (N): C 176.200 176.200 177.405 -1.205 RESID 79 (N): CA 54.600 54.600 55.653 -1.053 RESID 79 (N): CB 37.200 37.200 37.930 -0.730 RESID 79 (N): H 7.340 7.340 7.828 -0.488 RESID 80 (L): N 124.300 124.300 121.659 2.641 RESID 80 (L): HA 4.030 4.030 4.012 0.018 RESID 80 (L): C 178.700 178.700 178.108 0.592 RESID 80 (L): CA 58.800 58.800 58.087 0.713 RESID 80 (L): CB 40.800 40.800 41.575 -0.775 RESID 80 (L): H 8.260 8.260 8.398 -0.138 RESID 81 (A): N 118.100 118.100 120.957 -2.857 RESID 81 (A): HA 3.870 3.870 3.892 -0.022 RESID 81 (A): C 177.600 177.600 178.991 -1.391 RESID 81 (A): CA 55.200 55.200 55.194 0.007 RESID 81 (A): CB 17.300 17.300 18.015 -0.715 RESID 81 (A): H 8.580 8.580 7.814 0.766 RESID 82 (A): N 119.800 119.800 120.461 -0.661 RESID 82 (A): HA 4.210 4.210 4.048 0.162 RESID 82 (A): C 180.700 180.700 179.876 0.824 RESID 82 (A): CA 55.400 55.400 54.806 0.594 RESID 82 (A): CB 17.900 17.900 18.191 -0.291 RESID 82 (A): H 7.230 7.230 7.561 -0.331 RESID 83 (R): N 118.300 118.300 119.092 -0.792 RESID 83 (R): HA 4.340 4.340 4.327 0.013 RESID 83 (R): C 180.500 180.500 179.208 1.292 RESID 83 (R): CA 58.500 58.500 58.722 -0.222 RESID 83 (R): CB 31.900 31.900 29.956 1.944 RESID 83 (R): H 8.510 8.510 7.999 0.511 RESID 84 (I): N 121.300 121.300 120.126 1.174 RESID 84 (I): HA 3.380 3.380 3.544 -0.164 RESID 84 (I): C 177.300 177.300 177.616 -0.316 RESID 84 (I): CA 66.200 66.200 65.275 0.925 RESID 84 (I): CB 37.700 37.700 37.268 0.432 RESID 84 (I): H 8.340 8.340 8.129 0.211 RESID 85 (D): N 120.200 120.200 119.682 0.518 RESID 85 (D): HA 4.410 4.410 4.205 0.205 RESID 85 (D): C 180.200 180.200 178.207 1.993 RESID 85 (D): CA 58.000 58.000 57.822 0.178 RESID 85 (D): CB 39.500 39.500 40.962 -1.462 RESID 85 (D): H 8.330 8.330 7.979 0.351 RESID 86 (E): N 121.100 121.100 118.385 2.715 RESID 86 (E): HA 4.120 4.120 4.036 0.084 RESID 86 (E): C 179.800 179.800 178.961 0.839 RESID 86 (E): CA 59.300 59.300 58.978 0.322 RESID 86 (E): CB 29.500 29.500 29.414 0.086 RESID 86 (E): H 8.060 8.060 8.013 0.047 RESID 87 (L): N 122.700 122.700 120.494 2.206 RESID 87 (L): HA 4.200 4.200 4.134 0.066 RESID 87 (L): C 180.500 180.500 179.116 1.384 RESID 87 (L): CA 58.200 58.200 57.273 0.927 RESID 87 (L): CB 42.100 42.100 41.984 0.116 RESID 87 (L): H 8.090 8.090 7.500 0.590 RESID 88 (V): N 122.800 122.800 119.444 3.356 RESID 88 (V): HA 3.540 3.540 3.646 -0.106 RESID 88 (V): C 179.200 179.200 177.990 1.210 RESID 88 (V): CA 66.800 66.800 65.829 0.971 RESID 88 (V): CB 32.300 32.300 30.812 1.488 RESID 88 (V): H 9.030 9.030 7.953 1.077 RESID 89 (A): N 122.900 122.900 121.590 1.310 RESID 89 (A): HA 4.220 4.220 4.057 0.163 RESID 89 (A): C 180.000 180.000 179.195 0.805 RESID 89 (A): CA 54.700 54.700 54.785 -0.085 RESID 89 (A): CB 18.000 18.000 18.181 -0.181 RESID 89 (A): H 8.170 8.170 7.832 0.338 RESID 90 (A): N 120.100 120.100 120.111 -0.011 RESID 90 (A): HA 4.270 4.270 4.052 0.218 RESID 90 (A): C 179.200 179.200 178.188 1.012 RESID 90 (A): CA 53.900 53.900 54.349 -0.449 RESID 90 (A): CB 18.500 18.500 18.554 -0.054 RESID 90 (A): H 7.820 7.820 7.693 0.127 RESID 91 (K): N 118.900 118.900 117.041 1.859 RESID 91 (K): HA 4.190 4.190 4.150 0.040 RESID 91 (K): C 178.400 178.400 177.265 1.135 RESID 91 (K): CA 58.500 58.500 57.397 1.103 RESID 91 (K): CB 32.400 32.400 32.997 -0.597 RESID 91 (K): H 7.660 7.660 7.632 0.028 RESID 92 (G): N 107.200 107.200 106.974 0.226 RESID 92 (G): C 174.700 174.700 174.080 0.620 RESID 92 (G): CA 46.000 46.000 45.231 0.769 RESID 92 (G): H 8.090 8.090 7.375 0.715 RESID 93 (A): N 123.300 123.300 121.788 1.512 RESID 93 (A): HA 4.320 4.320 4.412 -0.092 RESID 93 (A): C 178.300 178.300 175.177 3.123 RESID 93 (A): CA 53.100 53.100 52.244 0.856 RESID 93 (A): CB 19.000 19.000 20.122 -1.122 RESID 93 (A): H 7.900 7.900 7.910 -0.010 RESID 94 (L): N 119.800 119.800 121.840 -2.040 RESID 94 (L): HA 4.290 4.290 4.601 -0.311 RESID 94 (L): C 177.900 177.900 176.393 1.507 RESID 94 (L): CA 55.900 55.900 54.121 1.779 RESID 94 (L): CB 42.300 42.300 42.562 -0.262 RESID 94 (L): H 7.940 7.940 8.622 -0.682 RESID 95 (E): N 120.100 120.100 121.081 -0.981 RESID 95 (E): HA 4.190 4.190 4.536 -0.346 RESID 95 (E): C 176.500 176.500 176.238 0.262 RESID 95 (E): CA 56.900 56.900 56.288 0.612 RESID 95 (E): CB 30.200 30.200 29.411 0.789 RESID 95 (E): H 8.130 8.130 8.492 -0.362 RESID 96 (H): N 119.200 119.200 120.157 -0.957 RESID 96 (H): CA 56.300 56.300 56.018 0.282 RESID 96 (H): CB 30.300 30.300 29.591 0.709 RESID 96 (H): H 8.160 8.160 8.925 -0.765 N HA C CA CB H RESID 3 (S): 0.032 0.129 0.791 0.865 1.037 0.678 RESID 4 (T): 1.669 -0.197 0.238 1.225 -1.524 0.234 RESID 5 (F): -1.087 -0.455 ----- 2.115 0.086 0.495 RESID 6 (D): 0.876 -0.182 0.879 0.225 0.155 -0.422 RESID 7 (R): 0.375 0.085 0.605 0.907 1.457 0.204 RESID 8 (V): 0.491 -0.204 -1.014 0.180 0.232 0.489 RESID 9 (A): 2.021 -0.286 -0.639 0.588 -0.523 0.789 RESID 10 (T): -2.693 -0.072 -1.033 -0.171 0.195 0.082 RESID 11 (I): -0.023 0.225 1.625 -0.343 0.736 -0.323 RESID 12 (I): 4.126 -0.240 -1.246 1.905 0.388 0.854 RESID 13 (A): -1.146 -0.114 1.030 0.659 0.162 0.516 RESID 14 (E): -1.771 0.018 -0.047 0.274 0.460 0.262 RESID 15 (T): 0.382 -0.154 0.602 0.853 0.089 0.044 RESID 16 (C): -3.108 0.019 -0.338 0.893 0.702 0.137 RESID 17 (D): -0.812 -0.072 -0.212 0.068 -0.818 -0.004 RESID 18 (I): -0.148 -0.039 5.385 0.826 3.612 -0.102 RESID 19 (P): ----- -0.093 ----- -0.366 -0.011 ----- RESID 20 (R): 2.511 -0.044 0.029 -0.376 -0.308 0.260 RESID 21 (E): 0.699 0.089 -0.238 0.199 -0.577 0.938 RESID 22 (T): 0.297 -0.089 -1.596 0.882 0.509 0.043 RESID 23 (I): -2.651 -0.314 -0.714 1.750 1.512 0.258 RESID 24 (T): -0.469 0.281 ----- 0.059 0.316 0.211 RESID 25 (P): ----- 0.495 -0.952 0.316 0.481 ----- RESID 26 (E): -3.339 -0.191 1.244 0.984 -0.195 -0.933 RESID 27 (S): 1.320 -0.233 -1.345 2.069 0.066 0.571 RESID 28 (H): 2.526 -0.035 2.389 0.039 1.131 1.666 RESID 29 (A): -1.715 -0.184 -3.028 -0.130 -0.409 0.543 RESID 30 (I): -3.250 -0.124 -0.946 -1.104 0.793 0.777 RESID 31 (D): 1.558 -0.178 ----- 0.524 -1.194 0.212 RESID 32 (D): -4.241 0.503 -0.902 -0.065 0.414 0.458 RESID 33 (L): -4.581 0.169 -0.211 -0.825 -1.328 -0.726 RESID 34 (G): 0.192 ----- -0.470 1.299 ----- -0.714 RESID 35 (I): 0.883 0.011 0.229 0.267 -1.231 -0.166 RESID 36 (D): 1.542 0.006 -0.069 0.118 -1.035 0.696 RESID 37 (S): -4.851 -0.237 -1.032 -0.827 2.819 0.097 RESID 38 (L): 2.758 0.079 1.191 0.018 0.283 -0.217 RESID 39 (D): 2.183 -0.015 0.346 -0.651 0.318 0.774 RESID 40 (F): -2.817 -0.283 0.084 0.688 -1.096 0.407 RESID 41 (L): -0.480 0.066 0.532 0.107 -0.355 -0.818 RESID 42 (D): 0.288 -0.151 1.018 0.572 -0.629 -0.511 RESID 43 (I): 2.484 -0.146 -0.332 0.062 0.126 0.075 RESID 44 (A): 0.377 -0.145 -1.123 1.181 0.553 1.176 RESID 45 (F): -2.314 0.469 0.800 -1.675 -0.063 -0.004 RESID 46 (A): -1.104 0.076 1.787 -0.134 1.131 -0.197 RESID 47 (I): 3.962 -0.028 -0.525 0.271 0.424 0.792 RESID 48 (D): 2.872 -0.065 1.475 0.129 -0.561 0.980 RESID 49 (K): -1.009 -0.089 -0.014 0.017 0.083 -0.125 RESID 50 (A): -0.799 -0.062 0.106 0.114 0.461 0.285 RESID 51 (F): -3.516 0.041 0.287 -0.178 1.130 0.723 RESID 52 (G): 3.902 ----- 0.562 1.719 ----- 0.336 RESID 53 (I): -2.639 0.111 -0.331 0.297 2.262 -0.039 RESID 54 (K): -0.828 0.182 0.827 -1.860 -1.128 -0.150 RESID 55 (L): 3.994 -0.431 ----- 1.016 0.300 2.338 RESID 56 (P): ----- 0.427 -1.737 -0.687 -2.628 ----- RESID 57 (L): -2.591 -0.307 0.596 -0.313 0.765 -0.167 RESID 58 (E): 0.438 0.060 -0.122 -0.124 -0.685 0.395 RESID 59 (K): 2.291 0.078 -0.350 -0.465 0.229 -0.569 RESID 60 (W): 1.667 -0.382 -1.227 0.200 0.697 0.094 RESID 61 (T): -3.049 -0.264 -0.756 -0.160 0.630 -0.020 RESID 62 (Q): 1.518 -0.068 -0.585 -0.273 -0.514 -0.091 RESID 63 (E): -1.700 -0.035 0.392 0.632 0.675 0.397 RESID 64 (V): -1.029 0.110 1.951 -0.967 -0.041 -0.054 RESID 65 (N): 2.578 -0.005 0.377 0.529 -0.047 0.328 RESID 66 (D): 0.856 0.038 -0.152 0.481 0.554 0.487 RESID 67 (G): 0.378 ----- -0.892 -0.066 ----- 0.436 RESID 68 (K): 0.002 -0.011 -1.406 -0.381 0.174 0.240 RESID 69 (A): -0.711 -0.167 -0.357 -0.370 1.740 -0.184 RESID 70 (T): -2.352 0.131 -0.627 -0.885 -0.074 -0.328 RESID 71 (T): -1.543 -0.056 0.930 -0.790 0.278 0.596 RESID 72 (E): -0.364 -0.179 -1.499 -0.207 0.092 -0.049 RESID 73 (Q): -0.181 -0.191 -3.012 -0.084 0.200 -0.365 RESID 74 (Y): -0.915 -0.091 -2.474 -1.427 0.819 -1.090 RESID 75 (F): -8.149 0.151 2.932 -2.529 -0.144 -0.444 RESID 76 (V): -0.410 0.343 3.297 0.633 -0.580 -0.447 RESID 77 (L): 2.481 -0.094 0.011 0.877 0.174 0.309 RESID 78 (K): -2.541 0.245 -0.721 0.030 -0.544 1.118 RESID 79 (N): 1.617 0.199 -1.205 -1.053 -0.730 -0.488 RESID 80 (L): 2.641 0.018 0.592 0.713 -0.775 -0.138 RESID 81 (A): -2.857 -0.022 -1.391 0.007 -0.715 0.766 RESID 82 (A): -0.661 0.162 0.824 0.594 -0.291 -0.331 RESID 83 (R): -0.792 0.013 1.292 -0.222 1.944 0.511 RESID 84 (I): 1.174 -0.164 -0.316 0.925 0.432 0.211 RESID 85 (D): 0.518 0.205 1.993 0.178 -1.462 0.351 RESID 86 (E): 2.715 0.084 0.839 0.322 0.086 0.047 RESID 87 (L): 2.206 0.066 1.384 0.927 0.116 0.590 RESID 88 (V): 3.356 -0.106 1.210 0.971 1.488 1.077 RESID 89 (A): 1.310 0.163 0.805 -0.085 -0.181 0.338 RESID 90 (A): -0.011 0.218 1.012 -0.449 -0.054 0.127 RESID 91 (K): 1.859 0.040 1.135 1.103 -0.597 0.028 RESID 92 (G): 0.226 ----- 0.620 0.769 ----- 0.715 RESID 93 (A): 1.512 -0.092 3.123 0.856 -1.122 -0.010 RESID 94 (L): -2.040 -0.311 1.507 1.779 -0.262 -0.682 RESID 95 (E): -0.981 -0.346 0.262 0.612 0.789 -0.362 RESID 96 (H): -0.957 ----- ----- 0.282 0.709 -0.765 DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 91 Average Difference: 0.105 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 98 Average Difference: -0.003 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.345 ppm Count: 89 Average Difference: -0.178 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 95 Average Difference: -0.198 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 91 Average Difference: -0.151 +/- 0.937 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 91 Average Difference: -0.182 +/- 0.561 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.381 0.199 RESID 2 (T): C 174.500 174.500 174.153 0.347 RESID 2 (T): CA 61.700 61.700 62.468 -0.768 RESID 2 (T): CB 70.400 70.400 68.250 2.150 RESID 3 (S): N 120.600 120.600 121.754 -1.154 RESID 3 (S): HA 4.770 4.770 4.706 0.064 RESID 3 (S): C 175.100 175.100 175.198 -0.098 RESID 3 (S): CA 58.300 58.300 57.153 1.147 RESID 3 (S): CB 65.000 65.000 62.392 2.608 RESID 3 (S): H 9.090 9.090 8.322 0.768 RESID 4 (T): N 120.500 120.500 121.882 -1.382 RESID 4 (T): HA 4.230 4.230 4.281 -0.051 RESID 4 (T): C 176.200 176.200 175.780 0.420 RESID 4 (T): CA 67.700 67.700 66.781 0.918 RESID 4 (T): CB 67.500 67.500 68.866 -1.366 RESID 4 (T): H 8.890 8.890 7.919 0.971 RESID 5 (F): N 121.100 121.100 121.990 -0.890 RESID 5 (F): HA 3.800 3.800 4.230 -0.430 RESID 5 (F): CA 62.700 62.700 60.791 1.909 RESID 5 (F): CB 38.700 38.700 38.549 0.151 RESID 5 (F): H 9.110 9.110 8.474 0.636 RESID 6 (D): N 119.800 119.800 118.978 0.822 RESID 6 (D): HA 3.840 3.840 4.026 -0.186 RESID 6 (D): C 179.200 179.200 178.791 0.409 RESID 6 (D): CA 57.900 57.900 57.832 0.068 RESID 6 (D): CB 40.900 40.900 40.578 0.322 RESID 6 (D): H 8.120 8.120 8.422 -0.302 RESID 7 (R): N 119.200 119.200 119.021 0.179 RESID 7 (R): HA 4.070 4.070 4.011 0.059 RESID 7 (R): C 179.400 179.400 178.865 0.535 RESID 7 (R): CA 59.300 59.300 58.500 0.800 RESID 7 (R): CB 31.100 31.100 29.773 1.327 RESID 7 (R): H 8.020 8.020 7.859 0.161 RESID 8 (V): N 120.600 120.600 119.721 0.879 RESID 8 (V): HA 3.510 3.510 3.806 -0.296 RESID 8 (V): C 176.800 176.800 178.086 -1.286 RESID 8 (V): CA 67.000 67.000 65.867 1.133 RESID 8 (V): CB 31.600 31.600 30.758 0.842 RESID 8 (V): H 8.520 8.520 8.325 0.195 RESID 9 (A): N 122.800 122.800 122.724 0.076 RESID 9 (A): HA 3.670 3.670 3.824 -0.153 RESID 9 (A): C 179.000 179.000 179.459 -0.459 RESID 9 (A): CA 55.800 55.800 55.377 0.423 RESID 9 (A): CB 17.200 17.200 17.833 -0.633 RESID 9 (A): H 8.920 8.920 8.361 0.559 RESID 10 (T): N 114.300 114.300 115.669 -1.369 RESID 10 (T): HA 3.800 3.800 4.018 -0.218 RESID 10 (T): C 175.500 175.500 176.609 -1.109 RESID 10 (T): CA 67.400 67.400 66.966 0.434 RESID 10 (T): CB 68.900 68.900 68.448 0.452 RESID 10 (T): H 7.790 7.790 7.758 0.032 RESID 11 (I): N 122.100 122.100 122.385 -0.285 RESID 11 (I): HA 3.880 3.880 3.642 0.238 RESID 11 (I): C 179.700 179.700 178.043 1.657 RESID 11 (I): CA 65.500 65.500 65.828 -0.328 RESID 11 (I): CB 38.600 38.600 37.713 0.887 RESID 11 (I): H 7.760 7.760 7.993 -0.233 RESID 12 (I): N 123.100 123.100 119.461 3.639 RESID 12 (I): HA 3.410 3.410 3.680 -0.270 RESID 12 (I): C 176.800 176.800 177.902 -1.102 RESID 12 (I): CA 67.000 67.000 65.145 1.855 RESID 12 (I): CB 37.900 37.900 37.573 0.327 RESID 12 (I): H 8.750 8.750 7.981 0.769 RESID 13 (A): N 122.600 122.600 123.052 -0.452 RESID 13 (A): HA 4.280 4.280 4.308 -0.028 RESID 13 (A): C 180.700 180.700 179.702 0.998 RESID 13 (A): CA 55.700 55.700 55.163 0.537 RESID 13 (A): CB 18.600 18.600 18.339 0.261 RESID 13 (A): H 8.430 8.430 8.075 0.355 RESID 14 (E): N 114.500 114.500 116.289 -1.789 RESID 14 (E): HA 4.190 4.190 4.159 0.031 RESID 14 (E): C 179.100 179.100 179.101 -0.001 RESID 14 (E): CA 58.400 58.400 58.324 0.076 RESID 14 (E): CB 30.000 30.000 29.477 0.523 RESID 14 (E): H 8.290 8.290 8.143 0.147 RESID 15 (T): N 115.500 115.500 114.855 0.645 RESID 15 (T): HA 4.080 4.080 4.157 -0.076 RESID 15 (T): C 176.200 176.200 176.076 0.124 RESID 15 (T): CA 66.500 66.500 65.127 1.373 RESID 15 (T): CB 69.400 69.400 69.648 -0.248 RESID 15 (T): H 8.390 8.390 8.291 0.099 RESID 16 (C): N 116.000 116.000 117.582 -1.582 RESID 16 (C): HA 4.570 4.570 4.670 -0.100 RESID 16 (C): C 173.700 173.700 173.301 0.399 RESID 16 (C): CA 59.200 59.200 57.783 1.417 RESID 16 (C): CB 29.600 29.600 28.162 1.438 RESID 16 (C): H 8.130 8.130 7.871 0.259 RESID 17 (D): N 119.900 119.900 119.693 0.207 RESID 17 (D): HA 4.410 4.410 4.524 -0.114 RESID 17 (D): C 174.700 174.700 174.876 -0.176 RESID 17 (D): CA 55.200 55.200 55.064 0.136 RESID 17 (D): CB 38.900 38.900 39.959 -1.058 RESID 17 (D): H 7.740 7.740 7.947 -0.207 RESID 18 (I): N 119.100 119.100 119.829 -0.729 RESID 18 (I): HA 4.590 4.590 4.524 0.066 RESID 18 (I): C 179.400 179.400 174.216 5.184 RESID 18 (I): CA 57.800 57.800 56.966 0.834 RESID 18 (I): CB 42.000 42.000 38.161 3.839 RESID 18 (I): H 7.410 7.410 7.464 -0.054 RESID 19 (P): HA 4.370 4.370 4.475 -0.105 RESID 19 (P): CA 63.100 63.100 63.162 -0.062 RESID 19 (P): CB 32.100 32.100 32.556 -0.457 RESID 20 (R): N 129.100 129.100 125.172 3.928 RESID 20 (R): HA 3.860 3.860 3.939 -0.079 RESID 20 (R): C 178.500 178.500 178.436 0.064 RESID 20 (R): CA 58.800 58.800 58.959 -0.159 RESID 20 (R): CB 29.500 29.500 29.708 -0.208 RESID 20 (R): H 9.150 9.150 8.815 0.335 RESID 21 (E): N 117.300 117.300 117.257 0.043 RESID 21 (E): HA 4.300 4.300 4.175 0.125 RESID 21 (E): C 177.200 177.200 177.301 -0.101 RESID 21 (E): CA 58.600 58.600 58.559 0.041 RESID 21 (E): CB 28.500 28.500 28.997 -0.497 RESID 21 (E): H 9.820 9.820 8.719 1.101 RESID 22 (T): N 110.200 110.200 110.903 -0.703 RESID 22 (T): HA 4.340 4.340 4.406 -0.066 RESID 22 (T): C 173.000 173.000 173.765 -0.765 RESID 22 (T): CA 62.300 62.300 61.865 0.435 RESID 22 (T): CB 70.000 70.000 69.107 0.893 RESID 22 (T): H 7.780 7.780 7.676 0.104 RESID 23 (I): N 122.600 122.600 125.320 -2.720 RESID 23 (I): HA 4.000 4.000 4.401 -0.401 RESID 23 (I): C 174.700 174.700 174.844 -0.144 RESID 23 (I): CA 62.600 62.600 60.841 1.759 RESID 23 (I): CB 38.500 38.500 37.199 1.301 RESID 23 (I): H 7.590 7.590 7.398 0.192 RESID 24 (T): N 118.600 118.600 118.466 0.134 RESID 24 (T): HA 5.290 5.290 5.080 0.210 RESID 24 (T): CA 59.000 59.000 58.698 0.302 RESID 24 (T): CB 69.800 69.800 69.796 0.004 RESID 24 (T): H 8.580 8.580 8.466 0.114 RESID 25 (P): HA 3.770 3.770 3.804 -0.034 RESID 25 (P): C 176.200 176.200 177.315 -1.115 RESID 25 (P): CA 64.900 64.900 64.823 0.077 RESID 25 (P): CB 31.800 31.800 31.258 0.542 RESID 26 (E): N 110.900 110.900 111.686 -0.786 RESID 26 (E): HA 4.170 4.170 4.326 -0.156 RESID 26 (E): C 176.900 176.900 176.099 0.801 RESID 26 (E): CA 56.300 56.300 55.361 0.939 RESID 26 (E): CB 29.500 29.500 29.369 0.131 RESID 26 (E): H 7.380 7.380 8.372 -0.992 RESID 27 (S): N 118.100 118.100 117.784 0.316 RESID 27 (S): HA 4.300 4.300 4.585 -0.285 RESID 27 (S): C 172.100 172.100 173.634 -1.534 RESID 27 (S): CA 61.000 61.000 59.090 1.910 RESID 27 (S): CB 64.200 64.200 64.347 -0.147 RESID 27 (S): H 8.040 8.040 7.580 0.460 RESID 28 (H): N 128.200 128.200 124.843 3.357 RESID 28 (H): HA 4.740 4.740 5.075 -0.335 RESID 28 (H): C 178.200 178.200 176.075 2.125 RESID 28 (H): CA 56.300 56.300 55.986 0.314 RESID 28 (H): CB 32.600 32.600 31.606 0.994 RESID 28 (H): H 10.680 10.680 8.806 1.874 RESID 29 (A): N 130.100 130.100 131.832 -1.732 RESID 29 (A): HA 3.950 3.950 4.147 -0.197 RESID 29 (A): C 175.700 175.700 178.792 -3.092 RESID 29 (A): CA 55.900 55.900 55.852 0.048 RESID 29 (A): CB 18.800 18.800 19.154 -0.354 RESID 29 (A): H 9.270 9.270 8.852 0.418 RESID 30 (I): N 113.300 113.300 116.434 -3.134 RESID 30 (I): HA 4.210 4.210 4.287 -0.077 RESID 30 (I): C 177.200 177.200 177.927 -0.727 RESID 30 (I): CA 62.900 62.900 64.363 -1.463 RESID 30 (I): CB 39.100 39.100 38.398 0.702 RESID 30 (I): H 8.540 8.540 7.712 0.828 RESID 31 (D): N 120.600 120.600 118.795 1.805 RESID 31 (D): HA 4.180 4.180 4.511 -0.331 RESID 31 (D): CA 57.500 57.500 57.485 0.015 RESID 31 (D): CB 40.000 40.000 41.231 -1.231 RESID 31 (D): H 8.480 8.480 8.292 0.188 RESID 32 (D): N 114.200 114.200 119.736 -5.536 RESID 32 (D): HA 5.060 5.060 4.699 0.361 RESID 32 (D): C 177.500 177.500 178.147 -0.647 RESID 32 (D): CA 56.000 56.000 55.513 0.487 RESID 32 (D): CB 42.200 42.200 42.190 0.010 RESID 32 (D): H 8.450 8.450 7.953 0.497 RESID 33 (L): N 114.000 114.000 119.747 -5.747 RESID 33 (L): HA 4.470 4.470 4.375 0.095 RESID 33 (L): C 177.400 177.400 177.012 0.388 RESID 33 (L): CA 54.900 54.900 55.436 -0.536 RESID 33 (L): CB 41.200 41.200 42.470 -1.270 RESID 33 (L): H 7.230 7.230 8.125 -0.895 RESID 34 (G): N 107.000 107.000 106.743 0.257 RESID 34 (G): C 174.500 174.500 174.182 0.318 RESID 34 (G): CA 46.900 46.900 45.064 1.836 RESID 34 (G): H 7.330 7.330 7.805 -0.475 RESID 35 (I): N 120.700 120.700 120.477 0.223 RESID 35 (I): HA 4.110 4.110 4.296 -0.186 RESID 35 (I): C 175.300 175.300 174.705 0.595 RESID 35 (I): CA 62.000 62.000 60.008 1.992 RESID 35 (I): CB 37.900 37.900 39.910 -2.010 RESID 35 (I): H 7.820 7.820 7.828 -0.008 RESID 36 (D): N 126.800 126.800 127.693 -0.893 RESID 36 (D): HA 4.840 4.840 4.664 0.176 RESID 36 (D): C 177.100 177.100 177.459 -0.359 RESID 36 (D): CA 52.600 52.600 53.654 -1.054 RESID 36 (D): CB 42.500 42.500 43.143 -0.643 RESID 36 (D): H 8.780 8.780 8.267 0.513 RESID 37 (S): N 114.000 114.000 118.924 -4.924 RESID 37 (S): HA 4.170 4.170 4.472 -0.302 RESID 37 (S): C 175.700 175.700 176.708 -1.008 RESID 37 (S): CA 60.700 60.700 61.327 -0.627 RESID 37 (S): CB 65.800 65.800 63.051 2.749 RESID 37 (S): H 8.750 8.750 8.585 0.166 RESID 38 (L): N 123.200 123.200 121.227 1.973 RESID 38 (L): HA 4.220 4.220 4.055 0.165 RESID 38 (L): C 180.200 180.200 178.776 1.424 RESID 38 (L): CA 57.800 57.800 57.932 -0.132 RESID 38 (L): CB 41.000 41.000 41.466 -0.466 RESID 38 (L): H 8.030 8.030 8.076 -0.046 RESID 39 (D): N 121.500 121.500 119.199 2.301 RESID 39 (D): HA 4.440 4.440 4.685 -0.245 RESID 39 (D): C 179.000 179.000 179.106 -0.106 RESID 39 (D): CA 57.200 57.200 57.304 -0.104 RESID 39 (D): CB 41.200 41.200 40.646 0.554 RESID 39 (D): H 8.390 8.390 7.755 0.635 RESID 40 (F): N 118.900 118.900 121.373 -2.473 RESID 40 (F): HA 4.050 4.050 4.427 -0.377 RESID 40 (F): C 177.500 177.500 177.269 0.231 RESID 40 (F): CA 61.800 61.800 60.730 1.070 RESID 40 (F): CB 38.400 38.400 39.529 -1.129 RESID 40 (F): H 8.640 8.640 8.150 0.490 RESID 41 (L): N 118.800 118.800 120.610 -1.810 RESID 41 (L): HA 3.980 3.980 3.901 0.079 RESID 41 (L): C 179.300 179.300 178.730 0.570 RESID 41 (L): CA 58.400 58.400 58.289 0.111 RESID 41 (L): CB 41.000 41.000 41.328 -0.327 RESID 41 (L): H 7.660 7.660 8.403 -0.743 RESID 42 (D): N 119.700 119.700 119.953 -0.253 RESID 42 (D): HA 4.590 4.590 4.393 0.197 RESID 42 (D): C 179.800 179.800 179.075 0.725 RESID 42 (D): CA 57.600 57.600 57.668 -0.068 RESID 42 (D): CB 40.300 40.300 40.618 -0.318 RESID 42 (D): H 7.320 7.320 7.660 -0.340 RESID 43 (I): N 122.700 122.700 120.306 2.394 RESID 43 (I): HA 3.520 3.520 3.705 -0.185 RESID 43 (I): C 177.100 177.100 177.785 -0.685 RESID 43 (I): CA 65.200 65.200 65.123 0.077 RESID 43 (I): CB 37.900 37.900 37.594 0.306 RESID 43 (I): H 8.090 8.090 7.840 0.250 RESID 44 (A): N 122.600 122.600 122.266 0.334 RESID 44 (A): HA 3.860 3.860 3.954 -0.094 RESID 44 (A): C 178.500 178.500 179.773 -1.273 RESID 44 (A): CA 55.700 55.700 54.782 0.918 RESID 44 (A): CB 18.300 18.300 17.907 0.393 RESID 44 (A): H 8.830 8.830 7.596 1.234 RESID 45 (F): N 117.300 117.300 118.764 -1.464 RESID 45 (F): HA 4.500 4.500 4.101 0.399 RESID 45 (F): C 178.300 178.300 177.536 0.764 RESID 45 (F): CA 60.600 60.600 61.972 -1.372 RESID 45 (F): CB 38.700 38.700 38.996 -0.296 RESID 45 (F): H 8.090 8.090 8.270 -0.180 RESID 46 (A): N 121.600 121.600 123.145 -1.545 RESID 46 (A): HA 4.170 4.170 4.122 0.048 RESID 46 (A): C 181.400 181.400 179.653 1.747 RESID 46 (A): CA 55.000 55.000 55.111 -0.111 RESID 46 (A): CB 19.200 19.200 18.073 1.127 RESID 46 (A): H 7.780 7.780 7.967 -0.187 RESID 47 (I): N 122.900 122.900 118.907 3.993 RESID 47 (I): HA 3.780 3.780 3.833 -0.053 RESID 47 (I): C 177.000 177.000 177.466 -0.466 RESID 47 (I): CA 66.000 66.000 65.758 0.242 RESID 47 (I): CB 38.000 38.000 37.638 0.362 RESID 47 (I): H 8.960 8.960 8.265 0.695 RESID 48 (D): N 123.900 123.900 120.736 3.164 RESID 48 (D): HA 4.370 4.370 4.309 0.061 RESID 48 (D): C 180.200 180.200 178.451 1.749 RESID 48 (D): CA 57.700 57.700 57.587 0.113 RESID 48 (D): CB 40.300 40.300 40.787 -0.487 RESID 48 (D): H 8.950 8.950 7.952 0.998 RESID 49 (K): N 117.500 117.500 118.751 -1.251 RESID 49 (K): HA 4.020 4.020 4.067 -0.047 RESID 49 (K): C 178.800 178.800 179.134 -0.334 RESID 49 (K): CA 58.600 58.600 58.723 -0.123 RESID 49 (K): CB 32.600 32.600 32.595 0.005 RESID 49 (K): H 7.590 7.590 7.742 -0.152 RESID 50 (A): N 121.100 121.100 121.854 -0.754 RESID 50 (A): HA 4.030 4.030 4.111 -0.081 RESID 50 (A): C 179.400 179.400 179.443 -0.043 RESID 50 (A): CA 54.600 54.600 54.564 0.036 RESID 50 (A): CB 19.100 19.100 18.591 0.509 RESID 50 (A): H 8.180 8.180 7.731 0.449 RESID 51 (F): N 111.600 111.600 115.299 -3.699 RESID 51 (F): HA 4.540 4.540 4.451 0.089 RESID 51 (F): C 176.200 176.200 176.469 -0.269 RESID 51 (F): CA 58.400 58.400 58.923 -0.523 RESID 51 (F): CB 40.500 40.500 39.345 1.155 RESID 51 (F): H 8.620 8.620 8.040 0.580 RESID 52 (G): N 112.100 112.100 107.671 4.429 RESID 52 (G): C 174.900 174.900 174.037 0.863 RESID 52 (G): CA 47.500 47.500 45.643 1.857 RESID 52 (G): H 8.140 8.140 7.860 0.280 RESID 53 (I): N 111.000 111.000 113.994 -2.994 RESID 53 (I): HA 4.670 4.670 4.441 0.229 RESID 53 (I): C 173.500 173.500 174.258 -0.758 RESID 53 (I): CA 58.600 58.600 58.654 -0.054 RESID 53 (I): CB 42.900 42.900 39.718 3.182 RESID 53 (I): H 7.520 7.520 7.286 0.234 RESID 54 (K): N 119.600 119.600 121.483 -1.883 RESID 54 (K): HA 4.610 4.610 4.574 0.036 RESID 54 (K): C 175.900 175.900 175.089 0.811 RESID 54 (K): CA 53.300 53.300 54.385 -1.085 RESID 54 (K): CB 33.000 33.000 33.404 -0.404 RESID 54 (K): H 7.940 7.940 8.176 -0.236 RESID 55 (L): N 130.800 130.800 127.128 3.672 RESID 55 (L): HA 3.850 3.850 4.454 -0.604 RESID 55 (L): CA 53.300 53.300 51.633 1.667 RESID 55 (L): CB 42.000 42.000 41.871 0.129 RESID 55 (L): H 10.700 10.700 8.372 2.328 RESID 56 (P): HA 4.600 4.600 4.159 0.441 RESID 56 (P): C 174.600 174.600 175.840 -1.240 RESID 56 (P): CA 61.500 61.500 61.776 -0.276 RESID 56 (P): CB 27.500 27.500 29.843 -2.343 RESID 57 (L): N 121.300 121.300 121.698 -0.398 RESID 57 (L): HA 3.410 3.410 3.481 -0.071 RESID 57 (L): C 179.100 179.100 177.848 1.252 RESID 57 (L): CA 58.200 58.200 57.794 0.406 RESID 57 (L): CB 42.100 42.100 41.555 0.545 RESID 57 (L): H 7.490 7.490 7.511 -0.021 RESID 58 (E): N 119.200 119.200 118.967 0.233 RESID 58 (E): HA 3.980 3.980 3.936 0.044 RESID 58 (E): C 178.500 178.500 178.416 0.084 RESID 58 (E): CA 59.900 59.900 60.202 -0.302 RESID 58 (E): CB 28.700 28.700 28.500 0.200 RESID 58 (E): H 8.860 8.860 8.460 0.400 RESID 59 (K): N 122.100 122.100 119.909 2.191 RESID 59 (K): HA 4.100 4.100 4.009 0.091 RESID 59 (K): C 178.700 178.700 178.869 -0.169 RESID 59 (K): CA 58.900 58.900 59.207 -0.307 RESID 59 (K): CB 32.200 32.200 32.045 0.155 RESID 59 (K): H 7.420 7.420 7.908 -0.488 RESID 60 (W): N 120.000 120.000 117.731 2.269 RESID 60 (W): HA 4.200 4.200 4.632 -0.432 RESID 60 (W): C 178.300 178.300 179.548 -1.248 RESID 60 (W): CA 57.700 57.700 57.527 0.173 RESID 60 (W): CB 28.600 28.600 27.819 0.781 RESID 60 (W): H 8.140 8.140 7.760 0.380 RESID 61 (T): N 113.200 113.200 116.532 -3.332 RESID 61 (T): HA 3.870 3.870 4.103 -0.233 RESID 61 (T): C 176.300 176.300 177.037 -0.737 RESID 61 (T): CA 67.100 67.100 67.626 -0.526 RESID 61 (T): CB 68.900 68.900 68.503 0.397 RESID 61 (T): H 8.390 8.390 8.272 0.118 RESID 62 (Q): N 122.300 122.300 120.506 1.794 RESID 62 (Q): HA 4.040 4.040 4.070 -0.030 RESID 62 (Q): C 177.900 177.900 178.540 -0.640 RESID 62 (Q): CA 59.000 59.000 59.258 -0.258 RESID 62 (Q): CB 28.100 28.100 28.608 -0.508 RESID 62 (Q): H 7.810 7.810 7.752 0.058 RESID 63 (E): N 119.000 119.000 120.579 -1.579 RESID 63 (E): HA 4.070 4.070 4.093 -0.023 RESID 63 (E): C 180.000 180.000 179.518 0.482 RESID 63 (E): CA 60.200 60.200 59.589 0.611 RESID 63 (E): CB 30.400 30.400 29.756 0.644 RESID 63 (E): H 8.410 8.410 8.003 0.407 RESID 64 (V): N 119.600 119.600 120.632 -1.032 RESID 64 (V): HA 4.120 4.120 3.946 0.174 RESID 64 (V): C 180.600 180.600 178.612 1.988 RESID 64 (V): CA 65.400 65.400 66.469 -1.069 RESID 64 (V): CB 31.900 31.900 31.820 0.080 RESID 64 (V): H 8.170 8.170 8.057 0.113 RESID 65 (N): N 121.700 121.700 118.824 2.876 RESID 65 (N): HA 4.510 4.510 4.495 0.015 RESID 65 (N): C 177.300 177.300 176.689 0.611 RESID 65 (N): CA 56.300 56.300 55.866 0.434 RESID 65 (N): CB 38.100 38.100 38.149 -0.049 RESID 65 (N): H 8.550 8.550 8.141 0.409 RESID 66 (D): N 118.000 118.000 117.456 0.544 RESID 66 (D): HA 4.770 4.770 4.767 0.003 RESID 66 (D): C 177.000 177.000 176.947 0.053 RESID 66 (D): CA 54.800 54.800 53.364 1.436 RESID 66 (D): CB 41.300 41.300 41.032 0.268 RESID 66 (D): H 8.470 8.470 7.852 0.618 RESID 67 (G): N 108.600 108.600 107.809 0.791 RESID 67 (G): C 174.800 174.800 175.918 -1.118 RESID 67 (G): CA 46.000 46.000 45.946 0.054 RESID 67 (G): H 8.100 8.100 7.618 0.482 RESID 68 (K): N 118.900 118.900 119.454 -0.554 RESID 68 (K): HA 4.310 4.310 4.306 0.004 RESID 68 (K): C 175.100 175.100 176.495 -1.395 RESID 68 (K): CA 56.400 56.400 56.857 -0.457 RESID 68 (K): CB 33.500 33.500 33.214 0.286 RESID 68 (K): H 8.400 8.400 8.205 0.195 RESID 69 (A): N 120.400 120.400 120.873 -0.473 RESID 69 (A): HA 4.630 4.630 4.850 -0.220 RESID 69 (A): C 175.900 175.900 176.528 -0.628 RESID 69 (A): CA 50.500 50.500 50.692 -0.192 RESID 69 (A): CB 24.000 24.000 22.338 1.661 RESID 69 (A): H 7.490 7.490 7.580 -0.090 RESID 70 (T): N 109.700 109.700 111.604 -1.904 RESID 70 (T): HA 4.750 4.750 4.674 0.076 RESID 70 (T): C 175.600 175.600 176.354 -0.754 RESID 70 (T): CA 59.600 59.600 60.556 -0.956 RESID 70 (T): CB 70.700 70.700 71.117 -0.417 RESID 70 (T): H 7.930 7.930 8.248 -0.318 RESID 71 (T): N 111.300 111.300 113.504 -2.204 RESID 71 (T): HA 4.110 4.110 4.091 0.019 RESID 71 (T): C 177.500 177.500 176.684 0.816 RESID 71 (T): CA 65.100 65.100 65.961 -0.861 RESID 71 (T): CB 68.900 68.900 68.651 0.249 RESID 71 (T): H 9.030 9.030 8.493 0.537 RESID 72 (E): N 122.300 122.300 121.627 0.673 RESID 72 (E): HA 3.860 3.860 4.129 -0.269 RESID 72 (E): C 177.500 177.500 179.068 -1.568 RESID 72 (E): CA 59.900 59.900 59.602 0.298 RESID 72 (E): CB 29.000 29.000 29.105 -0.105 RESID 72 (E): H 8.830 8.830 8.758 0.071 RESID 73 (Q): N 116.900 116.900 117.669 -0.769 RESID 73 (Q): HA 3.630 3.630 3.803 -0.173 RESID 73 (Q): C 174.000 174.000 177.500 -3.500 RESID 73 (Q): CA 58.000 58.000 58.475 -0.475 RESID 73 (Q): CB 28.600 28.600 28.609 -0.009 RESID 73 (Q): H 7.280 7.280 7.795 -0.515 RESID 74 (Y): N 112.700 112.700 112.791 -0.091 RESID 74 (Y): HA 4.080 4.080 4.267 -0.187 RESID 74 (Y): C 173.900 173.900 176.064 -2.164 RESID 74 (Y): CA 56.800 56.800 58.126 -1.326 RESID 74 (Y): CB 40.300 40.300 39.875 0.425 RESID 74 (Y): H 6.310 6.310 7.571 -1.261 RESID 75 (F): N 108.000 108.000 116.441 -8.441 RESID 75 (F): HA 4.660 4.660 4.491 0.169 RESID 75 (F): C 177.900 177.900 174.222 3.678 RESID 75 (F): CA 57.400 57.400 58.667 -1.267 RESID 75 (F): CB 39.700 39.700 39.627 0.073 RESID 75 (F): H 7.760 7.760 7.967 -0.207 RESID 76 (V): N 120.700 120.700 121.120 -0.420 RESID 76 (V): HA 4.770 4.770 4.580 0.190 RESID 76 (V): C 180.000 180.000 176.636 3.364 RESID 76 (V): CA 62.900 62.900 61.765 1.135 RESID 76 (V): CB 31.200 31.200 32.184 -0.984 RESID 76 (V): H 7.010 7.010 7.595 -0.585 RESID 77 (L): N 131.600 131.600 129.277 2.323 RESID 77 (L): HA 4.030 4.030 4.066 -0.036 RESID 77 (L): C 179.000 179.000 179.055 -0.055 RESID 77 (L): CA 59.100 59.100 58.796 0.304 RESID 77 (L): CB 41.000 41.000 40.992 0.008 RESID 77 (L): H 8.860 8.860 8.377 0.483 RESID 78 (K): N 116.700 116.700 118.510 -1.810 RESID 78 (K): HA 4.210 4.210 4.052 0.158 RESID 78 (K): C 178.000 178.000 178.772 -0.772 RESID 78 (K): CA 59.100 59.100 59.166 -0.066 RESID 78 (K): CB 31.100 31.100 31.721 -0.621 RESID 78 (K): H 9.540 9.540 8.493 1.047 RESID 79 (N): N 121.500 121.500 119.900 1.600 RESID 79 (N): HA 4.650 4.650 4.417 0.233 RESID 79 (N): C 176.200 176.200 177.511 -1.311 RESID 79 (N): CA 54.600 54.600 55.615 -1.015 RESID 79 (N): CB 37.200 37.200 37.852 -0.652 RESID 79 (N): H 7.340 7.340 7.735 -0.395 RESID 80 (L): N 124.300 124.300 121.654 2.646 RESID 80 (L): HA 4.030 4.030 3.987 0.043 RESID 80 (L): C 178.700 178.700 178.033 0.667 RESID 80 (L): CA 58.800 58.800 58.282 0.518 RESID 80 (L): CB 40.800 40.800 41.779 -0.980 RESID 80 (L): H 8.260 8.260 8.414 -0.153 RESID 81 (A): N 118.100 118.100 120.028 -1.928 RESID 81 (A): HA 3.870 3.870 3.914 -0.044 RESID 81 (A): C 177.600 177.600 179.064 -1.464 RESID 81 (A): CA 55.200 55.200 54.729 0.471 RESID 81 (A): CB 17.300 17.300 18.048 -0.748 RESID 81 (A): H 8.580 8.580 7.903 0.677 RESID 82 (A): N 119.800 119.800 121.756 -1.956 RESID 82 (A): HA 4.210 4.210 4.017 0.193 RESID 82 (A): C 180.700 180.700 179.658 1.042 RESID 82 (A): CA 55.400 55.400 55.041 0.359 RESID 82 (A): CB 17.900 17.900 18.173 -0.273 RESID 82 (A): H 7.230 7.230 7.802 -0.572 RESID 83 (R): N 118.300 118.300 118.328 -0.028 RESID 83 (R): HA 4.340 4.340 4.275 0.065 RESID 83 (R): C 180.500 180.500 179.277 1.223 RESID 83 (R): CA 58.500 58.500 58.214 0.286 RESID 83 (R): CB 31.900 31.900 29.589 2.311 RESID 83 (R): H 8.510 8.510 7.579 0.931 RESID 84 (I): N 121.300 121.300 119.930 1.370 RESID 84 (I): HA 3.380 3.380 3.578 -0.198 RESID 84 (I): C 177.300 177.300 177.763 -0.463 RESID 84 (I): CA 66.200 66.200 65.258 0.942 RESID 84 (I): CB 37.700 37.700 37.346 0.354 RESID 84 (I): H 8.340 8.340 7.788 0.552 RESID 85 (D): N 120.200 120.200 119.985 0.215 RESID 85 (D): HA 4.410 4.410 4.299 0.111 RESID 85 (D): C 180.200 180.200 178.586 1.614 RESID 85 (D): CA 58.000 58.000 57.317 0.683 RESID 85 (D): CB 39.500 39.500 40.983 -1.483 RESID 85 (D): H 8.330 8.330 7.983 0.347 RESID 86 (E): N 121.100 121.100 119.587 1.513 RESID 86 (E): HA 4.120 4.120 4.062 0.058 RESID 86 (E): C 179.800 179.800 179.353 0.447 RESID 86 (E): CA 59.300 59.300 59.195 0.105 RESID 86 (E): CB 29.500 29.500 29.708 -0.208 RESID 86 (E): H 8.060 8.060 8.079 -0.019 RESID 87 (L): N 122.700 122.700 119.362 3.338 RESID 87 (L): HA 4.200 4.200 4.086 0.114 RESID 87 (L): C 180.500 180.500 178.973 1.527 RESID 87 (L): CA 58.200 58.200 57.290 0.910 RESID 87 (L): CB 42.100 42.100 41.913 0.187 RESID 87 (L): H 8.090 8.090 7.519 0.571 RESID 88 (V): N 122.800 122.800 119.752 3.048 RESID 88 (V): HA 3.540 3.540 3.602 -0.062 RESID 88 (V): C 179.200 179.200 177.806 1.394 RESID 88 (V): CA 66.800 66.800 66.415 0.385 RESID 88 (V): CB 32.300 32.300 31.311 0.989 RESID 88 (V): H 9.030 9.030 7.797 1.233 RESID 89 (A): N 122.900 122.900 121.224 1.676 RESID 89 (A): HA 4.220 4.220 4.145 0.075 RESID 89 (A): C 180.000 180.000 179.169 0.831 RESID 89 (A): CA 54.700 54.700 54.775 -0.075 RESID 89 (A): CB 18.000 18.000 18.112 -0.112 RESID 89 (A): H 8.170 8.170 8.191 -0.021 RESID 90 (A): N 120.100 120.100 120.063 0.037 RESID 90 (A): HA 4.270 4.270 4.111 0.159 RESID 90 (A): C 179.200 179.200 178.451 0.749 RESID 90 (A): CA 53.900 53.900 54.477 -0.577 RESID 90 (A): CB 18.500 18.500 18.346 0.153 RESID 90 (A): H 7.820 7.820 7.756 0.064 RESID 91 (K): N 118.900 118.900 117.798 1.102 RESID 91 (K): HA 4.190 4.190 3.716 0.474 RESID 91 (K): C 178.400 178.400 178.700 -0.300 RESID 91 (K): CA 58.500 58.500 57.638 0.862 RESID 91 (K): CB 32.400 32.400 32.435 -0.035 RESID 91 (K): H 7.660 7.660 7.456 0.204 RESID 92 (G): N 107.200 107.200 107.372 -0.172 RESID 92 (G): C 174.700 174.700 175.254 -0.554 RESID 92 (G): CA 46.000 46.000 45.592 0.408 RESID 92 (G): H 8.090 8.090 7.602 0.488 RESID 93 (A): N 123.300 123.300 123.614 -0.314 RESID 93 (A): HA 4.320 4.320 4.145 0.175 RESID 93 (A): C 178.300 178.300 177.439 0.861 RESID 93 (A): CA 53.100 53.100 53.980 -0.880 RESID 93 (A): CB 19.000 19.000 18.962 0.038 RESID 93 (A): H 7.900 7.900 7.812 0.088 RESID 94 (L): N 119.800 119.800 115.633 4.167 RESID 94 (L): HA 4.290 4.290 4.707 -0.417 RESID 94 (L): C 177.900 177.900 177.027 0.873 RESID 94 (L): CA 55.900 55.900 53.038 2.862 RESID 94 (L): CB 42.300 42.300 44.660 -2.360 RESID 94 (L): H 7.940 7.940 7.535 0.405 RESID 95 (E): N 120.100 120.100 117.510 2.590 RESID 95 (E): HA 4.190 4.190 4.028 0.162 RESID 95 (E): C 176.500 176.500 177.004 -0.504 RESID 95 (E): CA 56.900 56.900 58.069 -1.169 RESID 95 (E): CB 30.200 30.200 29.923 0.277 RESID 95 (E): H 8.130 8.130 8.718 -0.588 RESID 96 (H): N 119.200 119.200 118.139 1.061 RESID 96 (H): CA 56.300 56.300 57.102 -0.802 RESID 96 (H): CB 30.300 30.300 28.458 1.842 RESID 96 (H): H 8.160 8.160 8.408 -0.248 N HA C CA CB H RESID 3 (S): -1.154 0.064 -0.098 1.147 2.608 0.768 RESID 4 (T): -1.382 -0.051 0.420 0.918 -1.366 0.971 RESID 5 (F): -0.890 -0.430 ----- 1.909 0.151 0.636 RESID 6 (D): 0.822 -0.186 0.409 0.068 0.322 -0.302 RESID 7 (R): 0.179 0.059 0.535 0.800 1.327 0.161 RESID 8 (V): 0.879 -0.296 -1.286 1.133 0.842 0.195 RESID 9 (A): 0.076 -0.153 -0.459 0.423 -0.633 0.559 RESID 10 (T): -1.369 -0.218 -1.109 0.434 0.452 0.032 RESID 11 (I): -0.285 0.238 1.657 -0.328 0.887 -0.233 RESID 12 (I): 3.639 -0.270 -1.102 1.855 0.327 0.769 RESID 13 (A): -0.452 -0.028 0.998 0.537 0.261 0.355 RESID 14 (E): -1.789 0.031 -0.001 0.076 0.523 0.147 RESID 15 (T): 0.645 -0.076 0.124 1.373 -0.248 0.099 RESID 16 (C): -1.582 -0.100 0.399 1.417 1.438 0.259 RESID 17 (D): 0.207 -0.114 -0.176 0.136 -1.058 -0.207 RESID 18 (I): -0.729 0.066 5.184 0.834 3.839 -0.054 RESID 19 (P): ----- -0.105 ----- -0.062 -0.457 ----- RESID 20 (R): 3.928 -0.079 0.064 -0.159 -0.208 0.335 RESID 21 (E): 0.043 0.125 -0.101 0.041 -0.497 1.101 RESID 22 (T): -0.703 -0.066 -0.765 0.435 0.893 0.104 RESID 23 (I): -2.720 -0.401 -0.144 1.759 1.301 0.192 RESID 24 (T): 0.134 0.210 ----- 0.302 0.004 0.114 RESID 25 (P): ----- -0.034 -1.115 0.077 0.542 ----- RESID 26 (E): -0.786 -0.156 0.801 0.939 0.131 -0.992 RESID 27 (S): 0.316 -0.285 -1.534 1.910 -0.147 0.460 RESID 28 (H): 3.357 -0.335 2.125 0.314 0.994 1.874 RESID 29 (A): -1.732 -0.197 -3.092 0.048 -0.354 0.418 RESID 30 (I): -3.134 -0.077 -0.727 -1.463 0.702 0.828 RESID 31 (D): 1.805 -0.331 ----- 0.015 -1.231 0.188 RESID 32 (D): -5.536 0.361 -0.647 0.487 0.010 0.497 RESID 33 (L): -5.747 0.095 0.388 -0.536 -1.270 -0.895 RESID 34 (G): 0.257 ----- 0.318 1.836 ----- -0.475 RESID 35 (I): 0.223 -0.186 0.595 1.992 -2.010 -0.008 RESID 36 (D): -0.893 0.176 -0.359 -1.054 -0.643 0.513 RESID 37 (S): -4.924 -0.302 -1.008 -0.627 2.749 0.166 RESID 38 (L): 1.973 0.165 1.424 -0.132 -0.466 -0.046 RESID 39 (D): 2.301 -0.245 -0.106 -0.104 0.554 0.635 RESID 40 (F): -2.473 -0.377 0.231 1.070 -1.129 0.490 RESID 41 (L): -1.810 0.079 0.570 0.111 -0.327 -0.743 RESID 42 (D): -0.253 0.197 0.725 -0.068 -0.318 -0.340 RESID 43 (I): 2.394 -0.185 -0.685 0.077 0.306 0.250 RESID 44 (A): 0.334 -0.094 -1.273 0.918 0.393 1.234 RESID 45 (F): -1.464 0.399 0.764 -1.372 -0.296 -0.180 RESID 46 (A): -1.545 0.048 1.747 -0.111 1.127 -0.187 RESID 47 (I): 3.993 -0.053 -0.466 0.242 0.362 0.695 RESID 48 (D): 3.164 0.061 1.749 0.113 -0.487 0.998 RESID 49 (K): -1.251 -0.047 -0.334 -0.123 0.005 -0.152 RESID 50 (A): -0.754 -0.081 -0.043 0.036 0.509 0.449 RESID 51 (F): -3.699 0.089 -0.269 -0.523 1.155 0.580 RESID 52 (G): 4.429 ----- 0.863 1.857 ----- 0.280 RESID 53 (I): -2.994 0.229 -0.758 -0.054 3.182 0.234 RESID 54 (K): -1.883 0.036 0.811 -1.085 -0.404 -0.236 RESID 55 (L): 3.672 -0.604 ----- 1.667 0.129 2.328 RESID 56 (P): ----- 0.441 -1.240 -0.276 -2.343 ----- RESID 57 (L): -0.398 -0.071 1.252 0.406 0.545 -0.021 RESID 58 (E): 0.233 0.044 0.084 -0.302 0.200 0.400 RESID 59 (K): 2.191 0.091 -0.169 -0.307 0.155 -0.488 RESID 60 (W): 2.269 -0.432 -1.248 0.173 0.781 0.380 RESID 61 (T): -3.332 -0.233 -0.737 -0.526 0.397 0.118 RESID 62 (Q): 1.794 -0.030 -0.640 -0.258 -0.508 0.058 RESID 63 (E): -1.579 -0.023 0.482 0.611 0.644 0.407 RESID 64 (V): -1.032 0.174 1.988 -1.069 0.080 0.113 RESID 65 (N): 2.876 0.015 0.611 0.434 -0.049 0.409 RESID 66 (D): 0.544 0.003 0.053 1.436 0.268 0.618 RESID 67 (G): 0.791 ----- -1.118 0.054 ----- 0.482 RESID 68 (K): -0.554 0.004 -1.395 -0.457 0.286 0.195 RESID 69 (A): -0.473 -0.220 -0.628 -0.192 1.661 -0.090 RESID 70 (T): -1.904 0.076 -0.754 -0.956 -0.417 -0.318 RESID 71 (T): -2.204 0.019 0.816 -0.861 0.249 0.537 RESID 72 (E): 0.673 -0.269 -1.568 0.298 -0.105 0.071 RESID 73 (Q): -0.769 -0.173 -3.500 -0.475 -0.009 -0.515 RESID 74 (Y): -0.091 -0.187 -2.164 -1.326 0.425 -1.261 RESID 75 (F): -8.441 0.169 3.678 -1.267 0.073 -0.207 RESID 76 (V): -0.420 0.190 3.364 1.135 -0.984 -0.585 RESID 77 (L): 2.323 -0.036 -0.055 0.304 0.008 0.483 RESID 78 (K): -1.810 0.158 -0.772 -0.066 -0.621 1.047 RESID 79 (N): 1.600 0.233 -1.311 -1.015 -0.652 -0.395 RESID 80 (L): 2.646 0.043 0.667 0.518 -0.980 -0.153 RESID 81 (A): -1.928 -0.044 -1.464 0.471 -0.748 0.677 RESID 82 (A): -1.956 0.193 1.042 0.359 -0.273 -0.572 RESID 83 (R): -0.028 0.065 1.223 0.286 2.311 0.931 RESID 84 (I): 1.370 -0.198 -0.463 0.942 0.354 0.552 RESID 85 (D): 0.215 0.111 1.614 0.683 -1.483 0.347 RESID 86 (E): 1.513 0.058 0.447 0.105 -0.208 -0.019 RESID 87 (L): 3.338 0.114 1.527 0.910 0.187 0.571 RESID 88 (V): 3.048 -0.062 1.394 0.385 0.989 1.233 RESID 89 (A): 1.676 0.075 0.831 -0.075 -0.112 -0.021 RESID 90 (A): 0.037 0.159 0.749 -0.577 0.153 0.064 RESID 91 (K): 1.102 0.474 -0.300 0.862 -0.035 0.204 RESID 92 (G): -0.172 ----- -0.554 0.408 ----- 0.488 RESID 93 (A): -0.314 0.175 0.861 -0.880 0.038 0.088 RESID 94 (L): 4.167 -0.417 0.873 2.862 -2.360 0.405 RESID 95 (E): 2.590 0.162 -0.504 -1.169 0.277 -0.588 RESID 96 (H): 1.061 ----- ----- -0.802 1.842 -0.248 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 91 Average Difference: 0.050 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 98 Average Difference: 0.001 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 89 Average Difference: -0.096 +/- 1.298 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 95 Average Difference: -0.227 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 91 Average Difference: -0.183 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 91 Average Difference: -0.223 +/- 0.562 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.665 -0.085 RESID 2 (T): C 174.500 174.500 173.648 0.852 RESID 2 (T): CA 61.700 61.700 61.955 -0.255 RESID 2 (T): CB 70.400 70.400 70.016 0.384 RESID 3 (S): N 120.600 120.600 121.858 -1.258 RESID 3 (S): HA 4.770 4.770 4.785 -0.015 RESID 3 (S): C 175.100 175.100 175.574 -0.474 RESID 3 (S): CA 58.300 58.300 57.861 0.439 RESID 3 (S): CB 65.000 65.000 65.146 -0.146 RESID 3 (S): H 9.090 9.090 8.943 0.147 RESID 4 (T): N 120.500 120.500 117.167 3.333 RESID 4 (T): HA 4.230 4.230 4.434 -0.204 RESID 4 (T): C 176.200 176.200 176.163 0.037 RESID 4 (T): CA 67.700 67.700 66.696 1.004 RESID 4 (T): CB 67.500 67.500 68.651 -1.151 RESID 4 (T): H 8.890 8.890 8.750 0.140 RESID 5 (F): N 121.100 121.100 122.488 -1.388 RESID 5 (F): HA 3.800 3.800 4.233 -0.433 RESID 5 (F): CA 62.700 62.700 61.251 1.449 RESID 5 (F): CB 38.700 38.700 38.733 -0.033 RESID 5 (F): H 9.110 9.110 7.856 1.254 RESID 6 (D): N 119.800 119.800 119.304 0.496 RESID 6 (D): HA 3.840 3.840 4.018 -0.178 RESID 6 (D): C 179.200 179.200 178.508 0.692 RESID 6 (D): CA 57.900 57.900 58.667 -0.767 RESID 6 (D): CB 40.900 40.900 40.503 0.397 RESID 6 (D): H 8.120 8.120 7.722 0.398 RESID 7 (R): N 119.200 119.200 119.569 -0.369 RESID 7 (R): HA 4.070 4.070 4.063 0.007 RESID 7 (R): C 179.400 179.400 178.725 0.675 RESID 7 (R): CA 59.300 59.300 58.630 0.670 RESID 7 (R): CB 31.100 31.100 29.806 1.294 RESID 7 (R): H 8.020 8.020 7.747 0.273 RESID 8 (V): N 120.600 120.600 119.574 1.026 RESID 8 (V): HA 3.510 3.510 3.817 -0.307 RESID 8 (V): C 176.800 176.800 178.045 -1.245 RESID 8 (V): CA 67.000 67.000 65.730 1.270 RESID 8 (V): CB 31.600 31.600 30.807 0.793 RESID 8 (V): H 8.520 8.520 8.091 0.429 RESID 9 (A): N 122.800 122.800 121.899 0.901 RESID 9 (A): HA 3.670 3.670 3.891 -0.221 RESID 9 (A): C 179.000 179.000 179.528 -0.528 RESID 9 (A): CA 55.800 55.800 55.398 0.402 RESID 9 (A): CB 17.200 17.200 17.906 -0.706 RESID 9 (A): H 8.920 8.920 8.234 0.686 RESID 10 (T): N 114.300 114.300 115.741 -1.441 RESID 10 (T): HA 3.800 3.800 3.953 -0.153 RESID 10 (T): C 175.500 175.500 176.638 -1.138 RESID 10 (T): CA 67.400 67.400 67.101 0.299 RESID 10 (T): CB 68.900 68.900 68.727 0.173 RESID 10 (T): H 7.790 7.790 7.455 0.335 RESID 11 (I): N 122.100 122.100 122.308 -0.208 RESID 11 (I): HA 3.880 3.880 3.610 0.270 RESID 11 (I): C 179.700 179.700 177.762 1.938 RESID 11 (I): CA 65.500 65.500 65.806 -0.306 RESID 11 (I): CB 38.600 38.600 37.725 0.875 RESID 11 (I): H 7.760 7.760 7.925 -0.165 RESID 12 (I): N 123.100 123.100 119.465 3.635 RESID 12 (I): HA 3.410 3.410 3.652 -0.242 RESID 12 (I): C 176.800 176.800 177.726 -0.926 RESID 12 (I): CA 67.000 67.000 65.235 1.765 RESID 12 (I): CB 37.900 37.900 37.512 0.388 RESID 12 (I): H 8.750 8.750 7.993 0.757 RESID 13 (A): N 122.600 122.600 122.990 -0.390 RESID 13 (A): HA 4.280 4.280 4.298 -0.018 RESID 13 (A): C 180.700 180.700 179.926 0.774 RESID 13 (A): CA 55.700 55.700 55.087 0.613 RESID 13 (A): CB 18.600 18.600 18.315 0.285 RESID 13 (A): H 8.430 8.430 7.814 0.616 RESID 14 (E): N 114.500 114.500 116.739 -2.239 RESID 14 (E): HA 4.190 4.190 4.158 0.032 RESID 14 (E): C 179.100 179.100 178.865 0.235 RESID 14 (E): CA 58.400 58.400 58.248 0.152 RESID 14 (E): CB 30.000 30.000 29.482 0.518 RESID 14 (E): H 8.290 8.290 7.845 0.445 RESID 15 (T): N 115.500 115.500 115.084 0.416 RESID 15 (T): HA 4.080 4.080 4.177 -0.097 RESID 15 (T): C 176.200 176.200 175.832 0.368 RESID 15 (T): CA 66.500 66.500 65.950 0.550 RESID 15 (T): CB 69.400 69.400 69.364 0.036 RESID 15 (T): H 8.390 8.390 8.339 0.051 RESID 16 (C): N 116.000 116.000 118.356 -2.356 RESID 16 (C): HA 4.570 4.570 4.661 -0.091 RESID 16 (C): C 173.700 173.700 173.997 -0.297 RESID 16 (C): CA 59.200 59.200 58.735 0.465 RESID 16 (C): CB 29.600 29.600 28.882 0.718 RESID 16 (C): H 8.130 8.130 7.864 0.266 RESID 17 (D): N 119.900 119.900 121.054 -1.154 RESID 17 (D): HA 4.410 4.410 4.506 -0.096 RESID 17 (D): C 174.700 174.700 174.621 0.079 RESID 17 (D): CA 55.200 55.200 55.301 -0.101 RESID 17 (D): CB 38.900 38.900 39.867 -0.967 RESID 17 (D): H 7.740 7.740 8.053 -0.313 RESID 18 (I): N 119.100 119.100 121.915 -2.815 RESID 18 (I): HA 4.590 4.590 4.518 0.072 RESID 18 (I): C 179.400 179.400 174.156 5.244 RESID 18 (I): CA 57.800 57.800 57.832 -0.032 RESID 18 (I): CB 42.000 42.000 39.752 2.248 RESID 18 (I): H 7.410 7.410 7.546 -0.136 RESID 19 (P): HA 4.370 4.370 4.493 -0.123 RESID 19 (P): CA 63.100 63.100 63.568 -0.468 RESID 19 (P): CB 32.100 32.100 32.293 -0.193 RESID 20 (R): N 129.100 129.100 125.921 3.179 RESID 20 (R): HA 3.860 3.860 3.890 -0.030 RESID 20 (R): C 178.500 178.500 178.458 0.042 RESID 20 (R): CA 58.800 58.800 59.513 -0.713 RESID 20 (R): CB 29.500 29.500 30.075 -0.575 RESID 20 (R): H 9.150 9.150 8.829 0.321 RESID 21 (E): N 117.300 117.300 115.124 2.176 RESID 21 (E): HA 4.300 4.300 4.167 0.133 RESID 21 (E): C 177.200 177.200 177.169 0.031 RESID 21 (E): CA 58.600 58.600 58.664 -0.064 RESID 21 (E): CB 28.500 28.500 28.978 -0.478 RESID 21 (E): H 9.820 9.820 8.520 1.300 RESID 22 (T): N 110.200 110.200 109.819 0.381 RESID 22 (T): HA 4.340 4.340 4.352 -0.012 RESID 22 (T): C 173.000 173.000 174.768 -1.768 RESID 22 (T): CA 62.300 62.300 62.119 0.181 RESID 22 (T): CB 70.000 70.000 69.444 0.556 RESID 22 (T): H 7.780 7.780 7.680 0.100 RESID 23 (I): N 122.600 122.600 126.321 -3.721 RESID 23 (I): HA 4.000 4.000 4.294 -0.294 RESID 23 (I): C 174.700 174.700 175.250 -0.550 RESID 23 (I): CA 62.600 62.600 61.151 1.449 RESID 23 (I): CB 38.500 38.500 36.856 1.644 RESID 23 (I): H 7.590 7.590 7.368 0.222 RESID 24 (T): N 118.600 118.600 118.802 -0.202 RESID 24 (T): HA 5.290 5.290 4.984 0.306 RESID 24 (T): CA 59.000 59.000 58.885 0.115 RESID 24 (T): CB 69.800 69.800 69.438 0.362 RESID 24 (T): H 8.580 8.580 7.912 0.668 RESID 25 (P): HA 3.770 3.770 3.552 0.218 RESID 25 (P): C 176.200 176.200 177.580 -1.380 RESID 25 (P): CA 64.900 64.900 64.729 0.171 RESID 25 (P): CB 31.800 31.800 31.481 0.319 RESID 26 (E): N 110.900 110.900 115.514 -4.614 RESID 26 (E): HA 4.170 4.170 4.295 -0.125 RESID 26 (E): C 176.900 176.900 175.864 1.036 RESID 26 (E): CA 56.300 56.300 55.485 0.815 RESID 26 (E): CB 29.500 29.500 29.009 0.490 RESID 26 (E): H 7.380 7.380 8.406 -1.026 RESID 27 (S): N 118.100 118.100 115.816 2.284 RESID 27 (S): HA 4.300 4.300 4.475 -0.175 RESID 27 (S): C 172.100 172.100 173.494 -1.394 RESID 27 (S): CA 61.000 61.000 57.868 3.132 RESID 27 (S): CB 64.200 64.200 64.391 -0.191 RESID 27 (S): H 8.040 8.040 7.361 0.679 RESID 28 (H): N 128.200 128.200 127.198 1.002 RESID 28 (H): HA 4.740 4.740 4.941 -0.201 RESID 28 (H): C 178.200 178.200 175.838 2.362 RESID 28 (H): CA 56.300 56.300 56.213 0.087 RESID 28 (H): CB 32.600 32.600 30.971 1.629 RESID 28 (H): H 10.680 10.680 8.893 1.787 RESID 29 (A): N 130.100 130.100 131.226 -1.126 RESID 29 (A): HA 3.950 3.950 4.062 -0.112 RESID 29 (A): C 175.700 175.700 178.057 -2.357 RESID 29 (A): CA 55.900 55.900 55.587 0.313 RESID 29 (A): CB 18.800 18.800 19.081 -0.281 RESID 29 (A): H 9.270 9.270 8.720 0.550 RESID 30 (I): N 113.300 113.300 116.363 -3.063 RESID 30 (I): HA 4.210 4.210 4.277 -0.067 RESID 30 (I): C 177.200 177.200 177.509 -0.309 RESID 30 (I): CA 62.900 62.900 63.706 -0.806 RESID 30 (I): CB 39.100 39.100 38.858 0.242 RESID 30 (I): H 8.540 8.540 7.572 0.968 RESID 31 (D): N 120.600 120.600 118.655 1.945 RESID 31 (D): HA 4.180 4.180 4.514 -0.334 RESID 31 (D): CA 57.500 57.500 57.017 0.482 RESID 31 (D): CB 40.000 40.000 41.140 -1.140 RESID 31 (D): H 8.480 8.480 8.378 0.102 RESID 32 (D): N 114.200 114.200 119.448 -5.248 RESID 32 (D): HA 5.060 5.060 4.730 0.330 RESID 32 (D): C 177.500 177.500 177.876 -0.376 RESID 32 (D): CA 56.000 56.000 54.966 1.034 RESID 32 (D): CB 42.200 42.200 42.504 -0.304 RESID 32 (D): H 8.450 8.450 7.977 0.473 RESID 33 (L): N 114.000 114.000 119.376 -5.376 RESID 33 (L): HA 4.470 4.470 4.258 0.212 RESID 33 (L): C 177.400 177.400 177.494 -0.094 RESID 33 (L): CA 54.900 54.900 55.696 -0.796 RESID 33 (L): CB 41.200 41.200 42.570 -1.370 RESID 33 (L): H 7.230 7.230 7.817 -0.587 RESID 34 (G): N 107.000 107.000 106.937 0.063 RESID 34 (G): C 174.500 174.500 174.756 -0.256 RESID 34 (G): CA 46.900 46.900 45.513 1.387 RESID 34 (G): H 7.330 7.330 7.628 -0.298 RESID 35 (I): N 120.700 120.700 120.664 0.036 RESID 35 (I): HA 4.110 4.110 4.139 -0.029 RESID 35 (I): C 175.300 175.300 175.470 -0.170 RESID 35 (I): CA 62.000 62.000 61.286 0.714 RESID 35 (I): CB 37.900 37.900 37.977 -0.077 RESID 35 (I): H 7.820 7.820 8.139 -0.319 RESID 36 (D): N 126.800 126.800 128.642 -1.842 RESID 36 (D): HA 4.840 4.840 4.538 0.302 RESID 36 (D): C 177.100 177.100 177.167 -0.067 RESID 36 (D): CA 52.600 52.600 55.182 -2.582 RESID 36 (D): CB 42.500 42.500 42.303 0.197 RESID 36 (D): H 8.780 8.780 8.363 0.417 RESID 37 (S): N 114.000 114.000 115.487 -1.487 RESID 37 (S): HA 4.170 4.170 4.278 -0.108 RESID 37 (S): C 175.700 175.700 176.861 -1.161 RESID 37 (S): CA 60.700 60.700 61.778 -1.078 RESID 37 (S): CB 65.800 65.800 63.057 2.743 RESID 37 (S): H 8.750 8.750 8.437 0.313 RESID 38 (L): N 123.200 123.200 120.373 2.827 RESID 38 (L): HA 4.220 4.220 4.183 0.037 RESID 38 (L): C 180.200 180.200 178.873 1.327 RESID 38 (L): CA 57.800 57.800 57.657 0.143 RESID 38 (L): CB 41.000 41.000 40.919 0.081 RESID 38 (L): H 8.030 8.030 8.317 -0.287 RESID 39 (D): N 121.500 121.500 119.973 1.527 RESID 39 (D): HA 4.440 4.440 4.428 0.012 RESID 39 (D): C 179.000 179.000 178.814 0.186 RESID 39 (D): CA 57.200 57.200 57.665 -0.465 RESID 39 (D): CB 41.200 41.200 40.489 0.711 RESID 39 (D): H 8.390 8.390 8.347 0.043 RESID 40 (F): N 118.900 118.900 121.219 -2.319 RESID 40 (F): HA 4.050 4.050 4.256 -0.206 RESID 40 (F): C 177.500 177.500 177.353 0.147 RESID 40 (F): CA 61.800 61.800 60.977 0.823 RESID 40 (F): CB 38.400 38.400 39.215 -0.815 RESID 40 (F): H 8.640 8.640 8.071 0.569 RESID 41 (L): N 118.800 118.800 119.794 -0.994 RESID 41 (L): HA 3.980 3.980 3.841 0.139 RESID 41 (L): C 179.300 179.300 178.718 0.582 RESID 41 (L): CA 58.400 58.400 58.060 0.340 RESID 41 (L): CB 41.000 41.000 41.479 -0.479 RESID 41 (L): H 7.660 7.660 8.476 -0.816 RESID 42 (D): N 119.700 119.700 119.521 0.179 RESID 42 (D): HA 4.590 4.590 4.553 0.037 RESID 42 (D): C 179.800 179.800 178.838 0.962 RESID 42 (D): CA 57.600 57.600 57.405 0.195 RESID 42 (D): CB 40.300 40.300 41.016 -0.716 RESID 42 (D): H 7.320 7.320 7.682 -0.362 RESID 43 (I): N 122.700 122.700 119.878 2.822 RESID 43 (I): HA 3.520 3.520 3.752 -0.232 RESID 43 (I): C 177.100 177.100 177.618 -0.518 RESID 43 (I): CA 65.200 65.200 64.917 0.283 RESID 43 (I): CB 37.900 37.900 37.883 0.017 RESID 43 (I): H 8.090 8.090 8.025 0.065 RESID 44 (A): N 122.600 122.600 122.462 0.138 RESID 44 (A): HA 3.860 3.860 4.005 -0.145 RESID 44 (A): C 178.500 178.500 179.694 -1.194 RESID 44 (A): CA 55.700 55.700 54.675 1.024 RESID 44 (A): CB 18.300 18.300 17.744 0.556 RESID 44 (A): H 8.830 8.830 7.631 1.199 RESID 45 (F): N 117.300 117.300 118.892 -1.592 RESID 45 (F): HA 4.500 4.500 4.098 0.402 RESID 45 (F): C 178.300 178.300 177.441 0.859 RESID 45 (F): CA 60.600 60.600 62.010 -1.410 RESID 45 (F): CB 38.700 38.700 38.929 -0.229 RESID 45 (F): H 8.090 8.090 8.138 -0.048 RESID 46 (A): N 121.600 121.600 123.214 -1.614 RESID 46 (A): HA 4.170 4.170 4.147 0.023 RESID 46 (A): C 181.400 181.400 179.569 1.831 RESID 46 (A): CA 55.000 55.000 55.092 -0.092 RESID 46 (A): CB 19.200 19.200 18.139 1.061 RESID 46 (A): H 7.780 7.780 7.756 0.024 RESID 47 (I): N 122.900 122.900 118.906 3.994 RESID 47 (I): HA 3.780 3.780 3.824 -0.044 RESID 47 (I): C 177.000 177.000 177.489 -0.489 RESID 47 (I): CA 66.000 66.000 65.726 0.274 RESID 47 (I): CB 38.000 38.000 37.600 0.400 RESID 47 (I): H 8.960 8.960 8.293 0.667 RESID 48 (D): N 123.900 123.900 120.885 3.015 RESID 48 (D): HA 4.370 4.370 4.298 0.072 RESID 48 (D): C 180.200 180.200 178.457 1.743 RESID 48 (D): CA 57.700 57.700 57.843 -0.143 RESID 48 (D): CB 40.300 40.300 40.811 -0.511 RESID 48 (D): H 8.950 8.950 8.092 0.858 RESID 49 (K): N 117.500 117.500 118.574 -1.074 RESID 49 (K): HA 4.020 4.020 4.036 -0.016 RESID 49 (K): C 178.800 178.800 179.237 -0.437 RESID 49 (K): CA 58.600 58.600 58.806 -0.206 RESID 49 (K): CB 32.600 32.600 32.507 0.093 RESID 49 (K): H 7.590 7.590 7.594 -0.004 RESID 50 (A): N 121.100 121.100 121.923 -0.823 RESID 50 (A): HA 4.030 4.030 4.099 -0.069 RESID 50 (A): C 179.400 179.400 179.334 0.066 RESID 50 (A): CA 54.600 54.600 54.473 0.127 RESID 50 (A): CB 19.100 19.100 18.573 0.527 RESID 50 (A): H 8.180 8.180 7.722 0.458 RESID 51 (F): N 111.600 111.600 115.284 -3.684 RESID 51 (F): HA 4.540 4.540 4.437 0.103 RESID 51 (F): C 176.200 176.200 175.841 0.359 RESID 51 (F): CA 58.400 58.400 58.226 0.174 RESID 51 (F): CB 40.500 40.500 39.474 1.026 RESID 51 (F): H 8.620 8.620 7.992 0.628 RESID 52 (G): N 112.100 112.100 107.322 4.778 RESID 52 (G): C 174.900 174.900 174.341 0.559 RESID 52 (G): CA 47.500 47.500 45.676 1.823 RESID 52 (G): H 8.140 8.140 7.763 0.377 RESID 53 (I): N 111.000 111.000 115.170 -4.170 RESID 53 (I): HA 4.670 4.670 4.467 0.203 RESID 53 (I): C 173.500 173.500 173.968 -0.468 RESID 53 (I): CA 58.600 58.600 59.068 -0.468 RESID 53 (I): CB 42.900 42.900 39.533 3.367 RESID 53 (I): H 7.520 7.520 7.503 0.017 RESID 54 (K): N 119.600 119.600 120.638 -1.038 RESID 54 (K): HA 4.610 4.610 4.569 0.041 RESID 54 (K): C 175.900 175.900 175.126 0.774 RESID 54 (K): CA 53.300 53.300 55.143 -1.843 RESID 54 (K): CB 33.000 33.000 33.844 -0.844 RESID 54 (K): H 7.940 7.940 8.127 -0.187 RESID 55 (L): N 130.800 130.800 127.094 3.706 RESID 55 (L): HA 3.850 3.850 4.318 -0.468 RESID 55 (L): CA 53.300 53.300 52.589 0.711 RESID 55 (L): CB 42.000 42.000 41.782 0.218 RESID 55 (L): H 10.700 10.700 8.160 2.540 RESID 56 (P): HA 4.600 4.600 4.192 0.408 RESID 56 (P): C 174.600 174.600 175.881 -1.281 RESID 56 (P): CA 61.500 61.500 62.186 -0.686 RESID 56 (P): CB 27.500 27.500 29.781 -2.281 RESID 57 (L): N 121.300 121.300 121.074 0.226 RESID 57 (L): HA 3.410 3.410 3.538 -0.128 RESID 57 (L): C 179.100 179.100 177.933 1.167 RESID 57 (L): CA 58.200 58.200 57.717 0.483 RESID 57 (L): CB 42.100 42.100 41.628 0.472 RESID 57 (L): H 7.490 7.490 7.652 -0.162 RESID 58 (E): N 119.200 119.200 118.084 1.116 RESID 58 (E): HA 3.980 3.980 3.911 0.069 RESID 58 (E): C 178.500 178.500 178.748 -0.248 RESID 58 (E): CA 59.900 59.900 59.794 0.106 RESID 58 (E): CB 28.700 28.700 28.838 -0.138 RESID 58 (E): H 8.860 8.860 8.485 0.375 RESID 59 (K): N 122.100 122.100 121.035 1.065 RESID 59 (K): HA 4.100 4.100 4.207 -0.107 RESID 59 (K): C 178.700 178.700 178.885 -0.185 RESID 59 (K): CA 58.900 58.900 59.114 -0.214 RESID 59 (K): CB 32.200 32.200 32.305 -0.105 RESID 59 (K): H 7.420 7.420 7.351 0.069 RESID 60 (W): N 120.000 120.000 118.572 1.428 RESID 60 (W): HA 4.200 4.200 4.467 -0.267 RESID 60 (W): C 178.300 178.300 179.474 -1.174 RESID 60 (W): CA 57.700 57.700 57.669 0.031 RESID 60 (W): CB 28.600 28.600 28.025 0.575 RESID 60 (W): H 8.140 8.140 8.041 0.099 RESID 61 (T): N 113.200 113.200 116.502 -3.302 RESID 61 (T): HA 3.870 3.870 4.126 -0.256 RESID 61 (T): C 176.300 176.300 177.034 -0.734 RESID 61 (T): CA 67.100 67.100 67.205 -0.105 RESID 61 (T): CB 68.900 68.900 68.664 0.236 RESID 61 (T): H 8.390 8.390 8.273 0.117 RESID 62 (Q): N 122.300 122.300 120.675 1.625 RESID 62 (Q): HA 4.040 4.040 4.067 -0.027 RESID 62 (Q): C 177.900 177.900 178.483 -0.583 RESID 62 (Q): CA 59.000 59.000 59.309 -0.309 RESID 62 (Q): CB 28.100 28.100 28.612 -0.512 RESID 62 (Q): H 7.810 7.810 7.749 0.061 RESID 63 (E): N 119.000 119.000 120.290 -1.290 RESID 63 (E): HA 4.070 4.070 4.076 -0.006 RESID 63 (E): C 180.000 180.000 179.573 0.427 RESID 63 (E): CA 60.200 60.200 59.560 0.640 RESID 63 (E): CB 30.400 30.400 29.651 0.750 RESID 63 (E): H 8.410 8.410 8.105 0.305 RESID 64 (V): N 119.600 119.600 120.525 -0.925 RESID 64 (V): HA 4.120 4.120 4.083 0.037 RESID 64 (V): C 180.600 180.600 178.676 1.924 RESID 64 (V): CA 65.400 65.400 66.378 -0.978 RESID 64 (V): CB 31.900 31.900 31.903 -0.003 RESID 64 (V): H 8.170 8.170 7.890 0.280 RESID 65 (N): N 121.700 121.700 118.621 3.079 RESID 65 (N): HA 4.510 4.510 4.552 -0.042 RESID 65 (N): C 177.300 177.300 176.787 0.513 RESID 65 (N): CA 56.300 56.300 55.821 0.479 RESID 65 (N): CB 38.100 38.100 38.393 -0.293 RESID 65 (N): H 8.550 8.550 8.039 0.511 RESID 66 (D): N 118.000 118.000 117.568 0.432 RESID 66 (D): HA 4.770 4.770 4.799 -0.029 RESID 66 (D): C 177.000 177.000 176.965 0.035 RESID 66 (D): CA 54.800 54.800 54.766 0.034 RESID 66 (D): CB 41.300 41.300 41.059 0.242 RESID 66 (D): H 8.470 8.470 8.233 0.237 RESID 67 (G): N 108.600 108.600 107.930 0.670 RESID 67 (G): C 174.800 174.800 175.567 -0.767 RESID 67 (G): CA 46.000 46.000 46.464 -0.464 RESID 67 (G): H 8.100 8.100 7.660 0.440 RESID 68 (K): N 118.900 118.900 119.271 -0.371 RESID 68 (K): HA 4.310 4.310 4.253 0.057 RESID 68 (K): C 175.100 175.100 176.627 -1.527 RESID 68 (K): CA 56.400 56.400 57.132 -0.732 RESID 68 (K): CB 33.500 33.500 33.229 0.271 RESID 68 (K): H 8.400 8.400 8.298 0.102 RESID 69 (A): N 120.400 120.400 120.539 -0.139 RESID 69 (A): HA 4.630 4.630 4.601 0.029 RESID 69 (A): C 175.900 175.900 175.573 0.327 RESID 69 (A): CA 50.500 50.500 51.064 -0.564 RESID 69 (A): CB 24.000 24.000 21.317 2.683 RESID 69 (A): H 7.490 7.490 7.569 -0.079 RESID 70 (T): N 109.700 109.700 116.547 -6.847 RESID 70 (T): HA 4.750 4.750 4.503 0.247 RESID 70 (T): C 175.600 175.600 176.308 -0.708 RESID 70 (T): CA 59.600 59.600 62.287 -2.687 RESID 70 (T): CB 70.700 70.700 70.473 0.227 RESID 70 (T): H 7.930 7.930 8.188 -0.258 RESID 71 (T): N 111.300 111.300 116.239 -4.939 RESID 71 (T): HA 4.110 4.110 4.001 0.109 RESID 71 (T): C 177.500 177.500 176.611 0.889 RESID 71 (T): CA 65.100 65.100 66.476 -1.376 RESID 71 (T): CB 68.900 68.900 68.857 0.043 RESID 71 (T): H 9.030 9.030 8.557 0.473 RESID 72 (E): N 122.300 122.300 121.977 0.323 RESID 72 (E): HA 3.860 3.860 4.026 -0.166 RESID 72 (E): C 177.500 177.500 178.703 -1.203 RESID 72 (E): CA 59.900 59.900 60.004 -0.104 RESID 72 (E): CB 29.000 29.000 28.851 0.149 RESID 72 (E): H 8.830 8.830 8.907 -0.077 RESID 73 (Q): N 116.900 116.900 116.831 0.069 RESID 73 (Q): HA 3.630 3.630 3.809 -0.179 RESID 73 (Q): C 174.000 174.000 176.871 -2.871 RESID 73 (Q): CA 58.000 58.000 57.960 0.040 RESID 73 (Q): CB 28.600 28.600 28.465 0.135 RESID 73 (Q): H 7.280 7.280 7.581 -0.301 RESID 74 (Y): N 112.700 112.700 113.232 -0.532 RESID 74 (Y): HA 4.080 4.080 4.211 -0.131 RESID 74 (Y): C 173.900 173.900 176.330 -2.430 RESID 74 (Y): CA 56.800 56.800 58.189 -1.389 RESID 74 (Y): CB 40.300 40.300 39.806 0.493 RESID 74 (Y): H 6.310 6.310 7.093 -0.783 RESID 75 (F): N 108.000 108.000 116.540 -8.540 RESID 75 (F): HA 4.660 4.660 4.555 0.105 RESID 75 (F): C 177.900 177.900 174.444 3.456 RESID 75 (F): CA 57.400 57.400 57.316 0.084 RESID 75 (F): CB 39.700 39.700 38.830 0.870 RESID 75 (F): H 7.760 7.760 8.089 -0.329 RESID 76 (V): N 120.700 120.700 120.235 0.465 RESID 76 (V): HA 4.770 4.770 4.407 0.363 RESID 76 (V): C 180.000 180.000 176.749 3.251 RESID 76 (V): CA 62.900 62.900 61.375 1.525 RESID 76 (V): CB 31.200 31.200 32.726 -1.526 RESID 76 (V): H 7.010 7.010 7.495 -0.485 RESID 77 (L): N 131.600 131.600 128.702 2.898 RESID 77 (L): HA 4.030 4.030 4.126 -0.096 RESID 77 (L): C 179.000 179.000 179.029 -0.029 RESID 77 (L): CA 59.100 59.100 58.763 0.337 RESID 77 (L): CB 41.000 41.000 41.069 -0.069 RESID 77 (L): H 8.860 8.860 8.838 0.022 RESID 78 (K): N 116.700 116.700 117.873 -1.173 RESID 78 (K): HA 4.210 4.210 3.976 0.234 RESID 78 (K): C 178.000 178.000 178.329 -0.329 RESID 78 (K): CA 59.100 59.100 59.290 -0.190 RESID 78 (K): CB 31.100 31.100 31.854 -0.754 RESID 78 (K): H 9.540 9.540 8.270 1.270 RESID 79 (N): N 121.500 121.500 119.561 1.939 RESID 79 (N): HA 4.650 4.650 4.501 0.149 RESID 79 (N): C 176.200 176.200 177.604 -1.404 RESID 79 (N): CA 54.600 54.600 55.255 -0.655 RESID 79 (N): CB 37.200 37.200 38.052 -0.852 RESID 79 (N): H 7.340 7.340 7.839 -0.499 RESID 80 (L): N 124.300 124.300 122.635 1.665 RESID 80 (L): HA 4.030 4.030 4.119 -0.089 RESID 80 (L): C 178.700 178.700 178.078 0.622 RESID 80 (L): CA 58.800 58.800 58.257 0.543 RESID 80 (L): CB 40.800 40.800 41.800 -1.000 RESID 80 (L): H 8.260 8.260 8.625 -0.365 RESID 81 (A): N 118.100 118.100 120.287 -2.187 RESID 81 (A): HA 3.870 3.870 3.954 -0.084 RESID 81 (A): C 177.600 177.600 179.012 -1.412 RESID 81 (A): CA 55.200 55.200 54.949 0.251 RESID 81 (A): CB 17.300 17.300 18.080 -0.780 RESID 81 (A): H 8.580 8.580 7.913 0.667 RESID 82 (A): N 119.800 119.800 121.205 -1.405 RESID 82 (A): HA 4.210 4.210 4.096 0.114 RESID 82 (A): C 180.700 180.700 179.870 0.830 RESID 82 (A): CA 55.400 55.400 54.908 0.492 RESID 82 (A): CB 17.900 17.900 18.257 -0.357 RESID 82 (A): H 7.230 7.230 7.722 -0.492 RESID 83 (R): N 118.300 118.300 118.977 -0.677 RESID 83 (R): HA 4.340 4.340 4.103 0.237 RESID 83 (R): C 180.500 180.500 178.927 1.573 RESID 83 (R): CA 58.500 58.500 57.802 0.698 RESID 83 (R): CB 31.900 31.900 29.659 2.241 RESID 83 (R): H 8.510 8.510 7.753 0.757 RESID 84 (I): N 121.300 121.300 120.828 0.472 RESID 84 (I): HA 3.380 3.380 3.597 -0.217 RESID 84 (I): C 177.300 177.300 177.758 -0.458 RESID 84 (I): CA 66.200 66.200 65.528 0.672 RESID 84 (I): CB 37.700 37.700 37.395 0.305 RESID 84 (I): H 8.340 8.340 8.170 0.170 RESID 85 (D): N 120.200 120.200 119.219 0.981 RESID 85 (D): HA 4.410 4.410 4.254 0.156 RESID 85 (D): C 180.200 180.200 178.459 1.741 RESID 85 (D): CA 58.000 58.000 57.406 0.594 RESID 85 (D): CB 39.500 39.500 40.856 -1.356 RESID 85 (D): H 8.330 8.330 8.045 0.285 RESID 86 (E): N 121.100 121.100 119.984 1.116 RESID 86 (E): HA 4.120 4.120 4.080 0.040 RESID 86 (E): C 179.800 179.800 179.130 0.670 RESID 86 (E): CA 59.300 59.300 59.366 -0.066 RESID 86 (E): CB 29.500 29.500 29.655 -0.155 RESID 86 (E): H 8.060 8.060 7.842 0.218 RESID 87 (L): N 122.700 122.700 118.943 3.757 RESID 87 (L): HA 4.200 4.200 4.126 0.074 RESID 87 (L): C 180.500 180.500 179.582 0.918 RESID 87 (L): CA 58.200 58.200 57.344 0.856 RESID 87 (L): CB 42.100 42.100 42.040 0.060 RESID 87 (L): H 8.090 8.090 7.782 0.308 RESID 88 (V): N 122.800 122.800 120.128 2.672 RESID 88 (V): HA 3.540 3.540 3.699 -0.159 RESID 88 (V): C 179.200 179.200 177.786 1.414 RESID 88 (V): CA 66.800 66.800 66.543 0.257 RESID 88 (V): CB 32.300 32.300 31.220 1.080 RESID 88 (V): H 9.030 9.030 8.006 1.024 RESID 89 (A): N 122.900 122.900 122.301 0.599 RESID 89 (A): HA 4.220 4.220 3.913 0.307 RESID 89 (A): C 180.000 180.000 179.105 0.895 RESID 89 (A): CA 54.700 54.700 55.052 -0.352 RESID 89 (A): CB 18.000 18.000 18.244 -0.244 RESID 89 (A): H 8.170 8.170 8.070 0.100 RESID 90 (A): N 120.100 120.100 119.994 0.106 RESID 90 (A): HA 4.270 4.270 4.068 0.202 RESID 90 (A): C 179.200 179.200 179.130 0.070 RESID 90 (A): CA 53.900 53.900 54.642 -0.743 RESID 90 (A): CB 18.500 18.500 18.250 0.251 RESID 90 (A): H 7.820 7.820 8.034 -0.214 RESID 91 (K): N 118.900 118.900 118.428 0.472 RESID 91 (K): HA 4.190 4.190 4.169 0.021 RESID 91 (K): C 178.400 178.400 178.535 -0.135 RESID 91 (K): CA 58.500 58.500 58.474 0.026 RESID 91 (K): CB 32.400 32.400 32.608 -0.208 RESID 91 (K): H 7.660 7.660 7.680 -0.020 RESID 92 (G): N 107.200 107.200 106.152 1.048 RESID 92 (G): C 174.700 174.700 175.458 -0.758 RESID 92 (G): CA 46.000 46.000 45.348 0.652 RESID 92 (G): H 8.090 8.090 7.733 0.357 RESID 93 (A): N 123.300 123.300 124.272 -0.972 RESID 93 (A): HA 4.320 4.320 3.751 0.569 RESID 93 (A): C 178.300 178.300 177.673 0.627 RESID 93 (A): CA 53.100 53.100 53.989 -0.889 RESID 93 (A): CB 19.000 19.000 18.928 0.072 RESID 93 (A): H 7.900 7.900 7.609 0.291 RESID 94 (L): N 119.800 119.800 114.044 5.756 RESID 94 (L): HA 4.290 4.290 3.977 0.313 RESID 94 (L): C 177.900 177.900 176.380 1.520 RESID 94 (L): CA 55.900 55.900 55.005 0.895 RESID 94 (L): CB 42.300 42.300 41.454 0.846 RESID 94 (L): H 7.940 7.940 7.926 0.014 RESID 95 (E): N 120.100 120.100 120.113 -0.013 RESID 95 (E): HA 4.190 4.190 4.333 -0.143 RESID 95 (E): C 176.500 176.500 175.482 1.018 RESID 95 (E): CA 56.900 56.900 55.998 0.902 RESID 95 (E): CB 30.200 30.200 28.922 1.278 RESID 95 (E): H 8.130 8.130 8.397 -0.267 RESID 96 (H): N 119.200 119.200 118.664 0.536 RESID 96 (H): CA 56.300 56.300 54.891 1.409 RESID 96 (H): CB 30.300 30.300 31.673 -1.373 RESID 96 (H): H 8.160 8.160 7.448 0.712 N HA C CA CB H RESID 3 (S): -1.258 -0.015 -0.474 0.439 -0.146 0.147 RESID 4 (T): 3.333 -0.204 0.037 1.004 -1.151 0.140 RESID 5 (F): -1.388 -0.433 ----- 1.449 -0.033 1.254 RESID 6 (D): 0.496 -0.178 0.692 -0.767 0.397 0.398 RESID 7 (R): -0.369 0.007 0.675 0.670 1.294 0.273 RESID 8 (V): 1.026 -0.307 -1.245 1.270 0.793 0.429 RESID 9 (A): 0.901 -0.221 -0.528 0.402 -0.706 0.686 RESID 10 (T): -1.441 -0.153 -1.138 0.299 0.173 0.335 RESID 11 (I): -0.208 0.270 1.938 -0.306 0.875 -0.165 RESID 12 (I): 3.635 -0.242 -0.926 1.765 0.388 0.757 RESID 13 (A): -0.390 -0.018 0.774 0.613 0.285 0.616 RESID 14 (E): -2.239 0.032 0.235 0.152 0.518 0.445 RESID 15 (T): 0.416 -0.097 0.368 0.550 0.036 0.051 RESID 16 (C): -2.356 -0.091 -0.297 0.465 0.718 0.266 RESID 17 (D): -1.154 -0.096 0.079 -0.101 -0.967 -0.313 RESID 18 (I): -2.815 0.072 5.244 -0.032 2.248 -0.136 RESID 19 (P): ----- -0.123 ----- -0.468 -0.193 ----- RESID 20 (R): 3.179 -0.030 0.042 -0.713 -0.575 0.321 RESID 21 (E): 2.176 0.133 0.031 -0.064 -0.478 1.300 RESID 22 (T): 0.381 -0.012 -1.768 0.181 0.556 0.100 RESID 23 (I): -3.721 -0.294 -0.550 1.449 1.644 0.222 RESID 24 (T): -0.202 0.306 ----- 0.115 0.362 0.668 RESID 25 (P): ----- 0.218 -1.380 0.171 0.319 ----- RESID 26 (E): -4.614 -0.125 1.036 0.815 0.490 -1.026 RESID 27 (S): 2.284 -0.175 -1.394 3.132 -0.191 0.679 RESID 28 (H): 1.002 -0.201 2.362 0.087 1.629 1.787 RESID 29 (A): -1.126 -0.112 -2.357 0.313 -0.281 0.550 RESID 30 (I): -3.063 -0.067 -0.309 -0.806 0.242 0.968 RESID 31 (D): 1.945 -0.334 ----- 0.482 -1.140 0.102 RESID 32 (D): -5.248 0.330 -0.376 1.034 -0.304 0.473 RESID 33 (L): -5.376 0.212 -0.094 -0.796 -1.370 -0.587 RESID 34 (G): 0.063 ----- -0.256 1.387 ----- -0.298 RESID 35 (I): 0.036 -0.029 -0.170 0.714 -0.077 -0.319 RESID 36 (D): -1.842 0.302 -0.067 -2.582 0.197 0.417 RESID 37 (S): -1.487 -0.108 -1.161 -1.078 2.743 0.313 RESID 38 (L): 2.827 0.037 1.327 0.143 0.081 -0.287 RESID 39 (D): 1.527 0.012 0.186 -0.465 0.711 0.043 RESID 40 (F): -2.319 -0.206 0.147 0.823 -0.815 0.569 RESID 41 (L): -0.994 0.139 0.582 0.340 -0.479 -0.816 RESID 42 (D): 0.179 0.037 0.962 0.195 -0.716 -0.362 RESID 43 (I): 2.822 -0.232 -0.518 0.283 0.017 0.065 RESID 44 (A): 0.138 -0.145 -1.194 1.024 0.556 1.199 RESID 45 (F): -1.592 0.402 0.859 -1.410 -0.229 -0.048 RESID 46 (A): -1.614 0.023 1.831 -0.092 1.061 0.024 RESID 47 (I): 3.994 -0.044 -0.489 0.274 0.400 0.667 RESID 48 (D): 3.015 0.072 1.743 -0.143 -0.511 0.858 RESID 49 (K): -1.074 -0.016 -0.437 -0.206 0.093 -0.004 RESID 50 (A): -0.823 -0.069 0.066 0.127 0.527 0.458 RESID 51 (F): -3.684 0.103 0.359 0.174 1.026 0.628 RESID 52 (G): 4.778 ----- 0.559 1.823 ----- 0.377 RESID 53 (I): -4.170 0.203 -0.468 -0.468 3.367 0.017 RESID 54 (K): -1.038 0.041 0.774 -1.843 -0.844 -0.187 RESID 55 (L): 3.706 -0.468 ----- 0.711 0.218 2.540 RESID 56 (P): ----- 0.408 -1.281 -0.686 -2.281 ----- RESID 57 (L): 0.226 -0.128 1.167 0.483 0.472 -0.162 RESID 58 (E): 1.116 0.069 -0.248 0.106 -0.138 0.375 RESID 59 (K): 1.065 -0.107 -0.185 -0.214 -0.105 0.069 RESID 60 (W): 1.428 -0.267 -1.174 0.031 0.575 0.099 RESID 61 (T): -3.302 -0.256 -0.734 -0.105 0.236 0.117 RESID 62 (Q): 1.625 -0.027 -0.583 -0.309 -0.512 0.061 RESID 63 (E): -1.290 -0.006 0.427 0.640 0.750 0.305 RESID 64 (V): -0.925 0.037 1.924 -0.978 -0.003 0.280 RESID 65 (N): 3.079 -0.042 0.513 0.479 -0.293 0.511 RESID 66 (D): 0.432 -0.029 0.035 0.034 0.242 0.237 RESID 67 (G): 0.670 ----- -0.767 -0.464 ----- 0.440 RESID 68 (K): -0.371 0.057 -1.527 -0.732 0.271 0.102 RESID 69 (A): -0.139 0.029 0.327 -0.564 2.683 -0.079 RESID 70 (T): -6.847 0.247 -0.708 -2.687 0.227 -0.258 RESID 71 (T): -4.939 0.109 0.889 -1.376 0.043 0.473 RESID 72 (E): 0.323 -0.166 -1.203 -0.104 0.149 -0.077 RESID 73 (Q): 0.069 -0.179 -2.871 0.040 0.135 -0.301 RESID 74 (Y): -0.532 -0.131 -2.430 -1.389 0.493 -0.783 RESID 75 (F): -8.540 0.105 3.456 0.084 0.870 -0.329 RESID 76 (V): 0.465 0.363 3.251 1.525 -1.526 -0.485 RESID 77 (L): 2.898 -0.096 -0.029 0.337 -0.069 0.022 RESID 78 (K): -1.173 0.234 -0.329 -0.190 -0.754 1.270 RESID 79 (N): 1.939 0.149 -1.404 -0.655 -0.852 -0.499 RESID 80 (L): 1.665 -0.089 0.622 0.543 -1.000 -0.365 RESID 81 (A): -2.187 -0.084 -1.412 0.251 -0.780 0.667 RESID 82 (A): -1.405 0.114 0.830 0.492 -0.357 -0.492 RESID 83 (R): -0.677 0.237 1.573 0.698 2.241 0.757 RESID 84 (I): 0.472 -0.217 -0.458 0.672 0.305 0.170 RESID 85 (D): 0.981 0.156 1.741 0.594 -1.356 0.285 RESID 86 (E): 1.116 0.040 0.670 -0.066 -0.155 0.218 RESID 87 (L): 3.757 0.074 0.918 0.856 0.060 0.308 RESID 88 (V): 2.672 -0.159 1.414 0.257 1.080 1.024 RESID 89 (A): 0.599 0.307 0.895 -0.352 -0.244 0.100 RESID 90 (A): 0.106 0.202 0.070 -0.743 0.251 -0.214 RESID 91 (K): 0.472 0.021 -0.135 0.026 -0.208 -0.020 RESID 92 (G): 1.048 ----- -0.758 0.652 ----- 0.357 RESID 93 (A): -0.972 0.569 0.627 -0.889 0.072 0.291 RESID 94 (L): 5.756 0.313 1.520 0.895 0.846 0.014 RESID 95 (E): -0.013 -0.143 1.018 0.902 1.278 -0.267 RESID 96 (H): 0.536 ----- ----- 1.409 -1.373 0.712 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 91 Average Difference: 0.138 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 98 Average Difference: -0.017 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 89 Average Difference: -0.133 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 95 Average Difference: -0.124 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.940 ppm Count: 91 Average Difference: -0.158 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 91 Average Difference: -0.237 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.539 0.041 RESID 2 (T): C 174.500 174.500 174.174 0.326 RESID 2 (T): CA 61.700 61.700 62.891 -1.191 RESID 2 (T): CB 70.400 70.400 68.643 1.757 RESID 3 (S): N 120.600 120.600 122.921 -2.321 RESID 3 (S): HA 4.770 4.770 4.855 -0.085 RESID 3 (S): C 175.100 175.100 175.308 -0.208 RESID 3 (S): CA 58.300 58.300 56.832 1.468 RESID 3 (S): CB 65.000 65.000 65.994 -0.994 RESID 3 (S): H 9.090 9.090 7.914 1.176 RESID 4 (T): N 120.500 120.500 119.493 1.007 RESID 4 (T): HA 4.230 4.230 4.353 -0.123 RESID 4 (T): C 176.200 176.200 176.596 -0.396 RESID 4 (T): CA 67.700 67.700 67.400 0.300 RESID 4 (T): CB 67.500 67.500 68.876 -1.376 RESID 4 (T): H 8.890 8.890 9.005 -0.115 RESID 5 (F): N 121.100 121.100 121.962 -0.862 RESID 5 (F): HA 3.800 3.800 4.220 -0.420 RESID 5 (F): CA 62.700 62.700 61.616 1.084 RESID 5 (F): CB 38.700 38.700 38.915 -0.215 RESID 5 (F): H 9.110 9.110 8.173 0.937 RESID 6 (D): N 119.800 119.800 119.197 0.603 RESID 6 (D): HA 3.840 3.840 4.081 -0.241 RESID 6 (D): C 179.200 179.200 178.323 0.877 RESID 6 (D): CA 57.900 57.900 57.482 0.418 RESID 6 (D): CB 40.900 40.900 40.811 0.089 RESID 6 (D): H 8.120 8.120 8.666 -0.546 RESID 7 (R): N 119.200 119.200 118.886 0.314 RESID 7 (R): HA 4.070 4.070 4.016 0.054 RESID 7 (R): C 179.400 179.400 178.877 0.523 RESID 7 (R): CA 59.300 59.300 58.233 1.067 RESID 7 (R): CB 31.100 31.100 29.728 1.372 RESID 7 (R): H 8.020 8.020 8.096 -0.076 RESID 8 (V): N 120.600 120.600 119.978 0.622 RESID 8 (V): HA 3.510 3.510 3.762 -0.252 RESID 8 (V): C 176.800 176.800 177.825 -1.025 RESID 8 (V): CA 67.000 67.000 66.648 0.352 RESID 8 (V): CB 31.600 31.600 31.316 0.284 RESID 8 (V): H 8.520 8.520 8.362 0.158 RESID 9 (A): N 122.800 122.800 122.255 0.545 RESID 9 (A): HA 3.670 3.670 3.791 -0.121 RESID 9 (A): C 179.000 179.000 179.513 -0.513 RESID 9 (A): CA 55.800 55.800 55.494 0.306 RESID 9 (A): CB 17.200 17.200 17.868 -0.668 RESID 9 (A): H 8.920 8.920 8.264 0.656 RESID 10 (T): N 114.300 114.300 115.706 -1.406 RESID 10 (T): HA 3.800 3.800 3.941 -0.141 RESID 10 (T): C 175.500 175.500 176.533 -1.033 RESID 10 (T): CA 67.400 67.400 67.167 0.233 RESID 10 (T): CB 68.900 68.900 68.777 0.123 RESID 10 (T): H 7.790 7.790 7.772 0.018 RESID 11 (I): N 122.100 122.100 122.668 -0.568 RESID 11 (I): HA 3.880 3.880 3.631 0.249 RESID 11 (I): C 179.700 179.700 177.763 1.937 RESID 11 (I): CA 65.500 65.500 65.912 -0.412 RESID 11 (I): CB 38.600 38.600 37.736 0.864 RESID 11 (I): H 7.760 7.760 7.975 -0.215 RESID 12 (I): N 123.100 123.100 119.640 3.460 RESID 12 (I): HA 3.410 3.410 3.583 -0.173 RESID 12 (I): C 176.800 176.800 177.796 -0.996 RESID 12 (I): CA 67.000 67.000 65.359 1.641 RESID 12 (I): CB 37.900 37.900 37.438 0.462 RESID 12 (I): H 8.750 8.750 7.850 0.900 RESID 13 (A): N 122.600 122.600 122.491 0.109 RESID 13 (A): HA 4.280 4.280 4.306 -0.026 RESID 13 (A): C 180.700 180.700 179.643 1.057 RESID 13 (A): CA 55.700 55.700 55.003 0.697 RESID 13 (A): CB 18.600 18.600 18.308 0.292 RESID 13 (A): H 8.430 8.430 7.925 0.505 RESID 14 (E): N 114.500 114.500 116.890 -2.390 RESID 14 (E): HA 4.190 4.190 4.139 0.051 RESID 14 (E): C 179.100 179.100 179.257 -0.157 RESID 14 (E): CA 58.400 58.400 58.679 -0.279 RESID 14 (E): CB 30.000 30.000 29.816 0.184 RESID 14 (E): H 8.290 8.290 7.988 0.302 RESID 15 (T): N 115.500 115.500 115.206 0.294 RESID 15 (T): HA 4.080 4.080 4.129 -0.049 RESID 15 (T): C 176.200 176.200 175.829 0.371 RESID 15 (T): CA 66.500 66.500 65.845 0.655 RESID 15 (T): CB 69.400 69.400 69.282 0.118 RESID 15 (T): H 8.390 8.390 8.239 0.151 RESID 16 (C): N 116.000 116.000 118.143 -2.143 RESID 16 (C): HA 4.570 4.570 4.701 -0.131 RESID 16 (C): C 173.700 173.700 173.427 0.273 RESID 16 (C): CA 59.200 59.200 59.127 0.073 RESID 16 (C): CB 29.600 29.600 28.602 0.998 RESID 16 (C): H 8.130 8.130 7.662 0.468 RESID 17 (D): N 119.900 119.900 121.150 -1.250 RESID 17 (D): HA 4.410 4.410 4.474 -0.064 RESID 17 (D): C 174.700 174.700 175.011 -0.311 RESID 17 (D): CA 55.200 55.200 55.091 0.109 RESID 17 (D): CB 38.900 38.900 40.123 -1.223 RESID 17 (D): H 7.740 7.740 7.957 -0.217 RESID 18 (I): N 119.100 119.100 121.671 -2.571 RESID 18 (I): HA 4.590 4.590 4.609 -0.019 RESID 18 (I): C 179.400 179.400 174.013 5.387 RESID 18 (I): CA 57.800 57.800 56.836 0.964 RESID 18 (I): CB 42.000 42.000 38.877 3.123 RESID 18 (I): H 7.410 7.410 7.545 -0.135 RESID 19 (P): HA 4.370 4.370 4.461 -0.091 RESID 19 (P): CA 63.100 63.100 63.359 -0.259 RESID 19 (P): CB 32.100 32.100 32.154 -0.054 RESID 20 (R): N 129.100 129.100 126.428 2.672 RESID 20 (R): HA 3.860 3.860 3.897 -0.037 RESID 20 (R): C 178.500 178.500 178.471 0.029 RESID 20 (R): CA 58.800 58.800 59.120 -0.320 RESID 20 (R): CB 29.500 29.500 29.745 -0.245 RESID 20 (R): H 9.150 9.150 8.872 0.278 RESID 21 (E): N 117.300 117.300 116.578 0.722 RESID 21 (E): HA 4.300 4.300 4.181 0.119 RESID 21 (E): C 177.200 177.200 177.333 -0.133 RESID 21 (E): CA 58.600 58.600 58.645 -0.045 RESID 21 (E): CB 28.500 28.500 28.904 -0.404 RESID 21 (E): H 9.820 9.820 8.865 0.955 RESID 22 (T): N 110.200 110.200 110.397 -0.197 RESID 22 (T): HA 4.340 4.340 4.330 0.010 RESID 22 (T): C 173.000 173.000 174.275 -1.275 RESID 22 (T): CA 62.300 62.300 62.139 0.161 RESID 22 (T): CB 70.000 70.000 69.163 0.837 RESID 22 (T): H 7.780 7.780 7.656 0.124 RESID 23 (I): N 122.600 122.600 124.783 -2.183 RESID 23 (I): HA 4.000 4.000 4.228 -0.228 RESID 23 (I): C 174.700 174.700 174.891 -0.191 RESID 23 (I): CA 62.600 62.600 61.064 1.536 RESID 23 (I): CB 38.500 38.500 38.019 0.481 RESID 23 (I): H 7.590 7.590 7.308 0.282 RESID 24 (T): N 118.600 118.600 119.736 -1.136 RESID 24 (T): HA 5.290 5.290 5.165 0.125 RESID 24 (T): CA 59.000 59.000 58.859 0.141 RESID 24 (T): CB 69.800 69.800 70.660 -0.860 RESID 24 (T): H 8.580 8.580 8.207 0.373 RESID 25 (P): HA 3.770 3.770 4.005 -0.235 RESID 25 (P): C 176.200 176.200 178.054 -1.854 RESID 25 (P): CA 64.900 64.900 65.282 -0.382 RESID 25 (P): CB 31.800 31.800 31.751 0.049 RESID 26 (E): N 110.900 110.900 113.679 -2.779 RESID 26 (E): HA 4.170 4.170 4.352 -0.182 RESID 26 (E): C 176.900 176.900 175.720 1.180 RESID 26 (E): CA 56.300 56.300 55.807 0.493 RESID 26 (E): CB 29.500 29.500 29.852 -0.352 RESID 26 (E): H 7.380 7.380 8.583 -1.203 RESID 27 (S): N 118.100 118.100 115.742 2.358 RESID 27 (S): HA 4.300 4.300 4.491 -0.191 RESID 27 (S): C 172.100 172.100 173.831 -1.731 RESID 27 (S): CA 61.000 61.000 57.693 3.307 RESID 27 (S): CB 64.200 64.200 64.284 -0.084 RESID 27 (S): H 8.040 8.040 7.409 0.631 RESID 28 (H): N 128.200 128.200 126.149 2.051 RESID 28 (H): HA 4.740 4.740 4.978 -0.238 RESID 28 (H): C 178.200 178.200 176.398 1.802 RESID 28 (H): CA 56.300 56.300 56.305 -0.005 RESID 28 (H): CB 32.600 32.600 31.695 0.905 RESID 28 (H): H 10.680 10.680 8.833 1.847 RESID 29 (A): N 130.100 130.100 131.581 -1.481 RESID 29 (A): HA 3.950 3.950 4.052 -0.102 RESID 29 (A): C 175.700 175.700 178.635 -2.935 RESID 29 (A): CA 55.900 55.900 55.808 0.092 RESID 29 (A): CB 18.800 18.800 18.995 -0.195 RESID 29 (A): H 9.270 9.270 8.791 0.479 RESID 30 (I): N 113.300 113.300 115.777 -2.477 RESID 30 (I): HA 4.210 4.210 4.243 -0.033 RESID 30 (I): C 177.200 177.200 178.019 -0.819 RESID 30 (I): CA 62.900 62.900 63.889 -0.988 RESID 30 (I): CB 39.100 39.100 38.539 0.560 RESID 30 (I): H 8.540 8.540 7.723 0.817 RESID 31 (D): N 120.600 120.600 119.497 1.103 RESID 31 (D): HA 4.180 4.180 4.469 -0.289 RESID 31 (D): CA 57.500 57.500 56.995 0.505 RESID 31 (D): CB 40.000 40.000 41.360 -1.360 RESID 31 (D): H 8.480 8.480 8.449 0.031 RESID 32 (D): N 114.200 114.200 119.271 -5.071 RESID 32 (D): HA 5.060 5.060 4.680 0.380 RESID 32 (D): C 177.500 177.500 178.411 -0.911 RESID 32 (D): CA 56.000 56.000 55.734 0.266 RESID 32 (D): CB 42.200 42.200 42.494 -0.294 RESID 32 (D): H 8.450 8.450 8.028 0.422 RESID 33 (L): N 114.000 114.000 120.169 -6.169 RESID 33 (L): HA 4.470 4.470 4.271 0.199 RESID 33 (L): C 177.400 177.400 177.491 -0.091 RESID 33 (L): CA 54.900 54.900 55.807 -0.907 RESID 33 (L): CB 41.200 41.200 42.876 -1.676 RESID 33 (L): H 7.230 7.230 8.045 -0.815 RESID 34 (G): N 107.000 107.000 106.696 0.304 RESID 34 (G): C 174.500 174.500 174.288 0.212 RESID 34 (G): CA 46.900 46.900 45.141 1.759 RESID 34 (G): H 7.330 7.330 8.183 -0.853 RESID 35 (I): N 120.700 120.700 120.547 0.153 RESID 35 (I): HA 4.110 4.110 4.300 -0.190 RESID 35 (I): C 175.300 175.300 174.953 0.347 RESID 35 (I): CA 62.000 62.000 60.269 1.731 RESID 35 (I): CB 37.900 37.900 39.951 -2.051 RESID 35 (I): H 7.820 7.820 8.014 -0.194 RESID 36 (D): N 126.800 126.800 127.625 -0.825 RESID 36 (D): HA 4.840 4.840 4.695 0.145 RESID 36 (D): C 177.100 177.100 177.201 -0.101 RESID 36 (D): CA 52.600 52.600 54.486 -1.886 RESID 36 (D): CB 42.500 42.500 42.543 -0.043 RESID 36 (D): H 8.780 8.780 8.332 0.448 RESID 37 (S): N 114.000 114.000 115.561 -1.561 RESID 37 (S): HA 4.170 4.170 4.555 -0.385 RESID 37 (S): C 175.700 175.700 176.982 -1.282 RESID 37 (S): CA 60.700 60.700 61.352 -0.652 RESID 37 (S): CB 65.800 65.800 62.741 3.059 RESID 37 (S): H 8.750 8.750 8.585 0.165 RESID 38 (L): N 123.200 123.200 121.610 1.590 RESID 38 (L): HA 4.220 4.220 4.039 0.181 RESID 38 (L): C 180.200 180.200 178.849 1.351 RESID 38 (L): CA 57.800 57.800 58.090 -0.290 RESID 38 (L): CB 41.000 41.000 41.521 -0.521 RESID 38 (L): H 8.030 8.030 8.156 -0.126 RESID 39 (D): N 121.500 121.500 118.089 3.411 RESID 39 (D): HA 4.440 4.440 4.527 -0.087 RESID 39 (D): C 179.000 179.000 178.633 0.367 RESID 39 (D): CA 57.200 57.200 57.242 -0.042 RESID 39 (D): CB 41.200 41.200 40.911 0.289 RESID 39 (D): H 8.390 8.390 7.689 0.701 RESID 40 (F): N 118.900 118.900 121.143 -2.243 RESID 40 (F): HA 4.050 4.050 4.338 -0.288 RESID 40 (F): C 177.500 177.500 176.839 0.661 RESID 40 (F): CA 61.800 61.800 60.628 1.172 RESID 40 (F): CB 38.400 38.400 39.440 -1.040 RESID 40 (F): H 8.640 8.640 8.076 0.564 RESID 41 (L): N 118.800 118.800 120.152 -1.352 RESID 41 (L): HA 3.980 3.980 3.845 0.135 RESID 41 (L): C 179.300 179.300 178.837 0.463 RESID 41 (L): CA 58.400 58.400 58.660 -0.259 RESID 41 (L): CB 41.000 41.000 41.066 -0.066 RESID 41 (L): H 7.660 7.660 8.282 -0.622 RESID 42 (D): N 119.700 119.700 119.221 0.479 RESID 42 (D): HA 4.590 4.590 4.492 0.098 RESID 42 (D): C 179.800 179.800 179.042 0.758 RESID 42 (D): CA 57.600 57.600 57.413 0.187 RESID 42 (D): CB 40.300 40.300 40.525 -0.225 RESID 42 (D): H 7.320 7.320 7.785 -0.465 RESID 43 (I): N 122.700 122.700 119.878 2.822 RESID 43 (I): HA 3.520 3.520 3.678 -0.158 RESID 43 (I): C 177.100 177.100 177.926 -0.826 RESID 43 (I): CA 65.200 65.200 64.667 0.533 RESID 43 (I): CB 37.900 37.900 37.328 0.572 RESID 43 (I): H 8.090 8.090 7.267 0.823 RESID 44 (A): N 122.600 122.600 122.856 -0.256 RESID 44 (A): HA 3.860 3.860 3.907 -0.047 RESID 44 (A): C 178.500 178.500 179.282 -0.782 RESID 44 (A): CA 55.700 55.700 54.824 0.876 RESID 44 (A): CB 18.300 18.300 17.907 0.393 RESID 44 (A): H 8.830 8.830 7.796 1.034 RESID 45 (F): N 117.300 117.300 118.999 -1.699 RESID 45 (F): HA 4.500 4.500 4.435 0.065 RESID 45 (F): C 178.300 178.300 177.955 0.345 RESID 45 (F): CA 60.600 60.600 61.341 -0.741 RESID 45 (F): CB 38.700 38.700 38.539 0.161 RESID 45 (F): H 8.090 8.090 7.938 0.152 RESID 46 (A): N 121.600 121.600 122.583 -0.983 RESID 46 (A): HA 4.170 4.170 4.094 0.076 RESID 46 (A): C 181.400 181.400 179.684 1.716 RESID 46 (A): CA 55.000 55.000 55.090 -0.090 RESID 46 (A): CB 19.200 19.200 18.000 1.200 RESID 46 (A): H 7.780 7.780 7.859 -0.079 RESID 47 (I): N 122.900 122.900 119.229 3.671 RESID 47 (I): HA 3.780 3.780 3.766 0.014 RESID 47 (I): C 177.000 177.000 177.753 -0.753 RESID 47 (I): CA 66.000 66.000 65.677 0.323 RESID 47 (I): CB 38.000 38.000 37.693 0.307 RESID 47 (I): H 8.960 8.960 7.782 1.178 RESID 48 (D): N 123.900 123.900 120.633 3.267 RESID 48 (D): HA 4.370 4.370 4.429 -0.059 RESID 48 (D): C 180.200 180.200 179.059 1.141 RESID 48 (D): CA 57.700 57.700 57.712 -0.012 RESID 48 (D): CB 40.300 40.300 40.139 0.161 RESID 48 (D): H 8.950 8.950 8.409 0.541 RESID 49 (K): N 117.500 117.500 119.104 -1.604 RESID 49 (K): HA 4.020 4.020 4.079 -0.059 RESID 49 (K): C 178.800 178.800 178.999 -0.199 RESID 49 (K): CA 58.600 58.600 59.002 -0.402 RESID 49 (K): CB 32.600 32.600 32.477 0.122 RESID 49 (K): H 7.590 7.590 7.800 -0.210 RESID 50 (A): N 121.100 121.100 121.973 -0.873 RESID 50 (A): HA 4.030 4.030 4.112 -0.081 RESID 50 (A): C 179.400 179.400 179.231 0.169 RESID 50 (A): CA 54.600 54.600 54.526 0.074 RESID 50 (A): CB 19.100 19.100 18.732 0.368 RESID 50 (A): H 8.180 8.180 7.677 0.503 RESID 51 (F): N 111.600 111.600 115.340 -3.740 RESID 51 (F): HA 4.540 4.540 4.628 -0.088 RESID 51 (F): C 176.200 176.200 176.016 0.184 RESID 51 (F): CA 58.400 58.400 58.650 -0.250 RESID 51 (F): CB 40.500 40.500 39.326 1.174 RESID 51 (F): H 8.620 8.620 8.234 0.386 RESID 52 (G): N 112.100 112.100 107.924 4.176 RESID 52 (G): C 174.900 174.900 174.708 0.192 RESID 52 (G): CA 47.500 47.500 45.918 1.582 RESID 52 (G): H 8.140 8.140 7.844 0.296 RESID 53 (I): N 111.000 111.000 115.444 -4.444 RESID 53 (I): HA 4.670 4.670 4.424 0.246 RESID 53 (I): C 173.500 173.500 173.304 0.196 RESID 53 (I): CA 58.600 58.600 58.815 -0.215 RESID 53 (I): CB 42.900 42.900 40.114 2.786 RESID 53 (I): H 7.520 7.520 7.780 -0.260 RESID 54 (K): N 119.600 119.600 119.140 0.460 RESID 54 (K): HA 4.610 4.610 4.605 0.005 RESID 54 (K): C 175.900 175.900 175.343 0.557 RESID 54 (K): CA 53.300 53.300 54.440 -1.140 RESID 54 (K): CB 33.000 33.000 33.779 -0.779 RESID 54 (K): H 7.940 7.940 8.106 -0.166 RESID 55 (L): N 130.800 130.800 126.647 4.153 RESID 55 (L): HA 3.850 3.850 4.491 -0.641 RESID 55 (L): CA 53.300 53.300 52.413 0.887 RESID 55 (L): CB 42.000 42.000 42.019 -0.019 RESID 55 (L): H 10.700 10.700 8.402 2.298 RESID 56 (P): HA 4.600 4.600 4.220 0.380 RESID 56 (P): C 174.600 174.600 175.726 -1.126 RESID 56 (P): CA 61.500 61.500 61.796 -0.296 RESID 56 (P): CB 27.500 27.500 29.961 -2.461 RESID 57 (L): N 121.300 121.300 123.470 -2.170 RESID 57 (L): HA 3.410 3.410 3.688 -0.278 RESID 57 (L): C 179.100 179.100 177.944 1.156 RESID 57 (L): CA 58.200 58.200 57.743 0.457 RESID 57 (L): CB 42.100 42.100 41.881 0.219 RESID 57 (L): H 7.490 7.490 7.373 0.117 RESID 58 (E): N 119.200 119.200 118.427 0.773 RESID 58 (E): HA 3.980 3.980 3.934 0.046 RESID 58 (E): C 178.500 178.500 178.686 -0.186 RESID 58 (E): CA 59.900 59.900 59.695 0.205 RESID 58 (E): CB 28.700 28.700 28.799 -0.099 RESID 58 (E): H 8.860 8.860 8.568 0.292 RESID 59 (K): N 122.100 122.100 120.663 1.437 RESID 59 (K): HA 4.100 4.100 4.010 0.090 RESID 59 (K): C 178.700 178.700 178.718 -0.018 RESID 59 (K): CA 58.900 58.900 59.155 -0.255 RESID 59 (K): CB 32.200 32.200 31.995 0.205 RESID 59 (K): H 7.420 7.420 7.846 -0.426 RESID 60 (W): N 120.000 120.000 118.228 1.772 RESID 60 (W): HA 4.200 4.200 4.323 -0.123 RESID 60 (W): C 178.300 178.300 179.457 -1.157 RESID 60 (W): CA 57.700 57.700 58.039 -0.339 RESID 60 (W): CB 28.600 28.600 27.905 0.695 RESID 60 (W): H 8.140 8.140 7.805 0.335 RESID 61 (T): N 113.200 113.200 115.526 -2.326 RESID 61 (T): HA 3.870 3.870 4.158 -0.288 RESID 61 (T): C 176.300 176.300 176.987 -0.687 RESID 61 (T): CA 67.100 67.100 67.570 -0.470 RESID 61 (T): CB 68.900 68.900 68.337 0.563 RESID 61 (T): H 8.390 8.390 8.271 0.119 RESID 62 (Q): N 122.300 122.300 119.942 2.358 RESID 62 (Q): HA 4.040 4.040 4.225 -0.185 RESID 62 (Q): C 177.900 177.900 178.602 -0.702 RESID 62 (Q): CA 59.000 59.000 58.613 0.387 RESID 62 (Q): CB 28.100 28.100 28.290 -0.189 RESID 62 (Q): H 7.810 7.810 7.735 0.075 RESID 63 (E): N 119.000 119.000 120.909 -1.909 RESID 63 (E): HA 4.070 4.070 4.151 -0.081 RESID 63 (E): C 180.000 180.000 179.546 0.454 RESID 63 (E): CA 60.200 60.200 59.520 0.680 RESID 63 (E): CB 30.400 30.400 29.739 0.661 RESID 63 (E): H 8.410 8.410 8.254 0.156 RESID 64 (V): N 119.600 119.600 120.232 -0.632 RESID 64 (V): HA 4.120 4.120 4.214 -0.094 RESID 64 (V): C 180.600 180.600 178.859 1.741 RESID 64 (V): CA 65.400 65.400 65.964 -0.564 RESID 64 (V): CB 31.900 31.900 31.560 0.340 RESID 64 (V): H 8.170 8.170 8.191 -0.021 RESID 65 (N): N 121.700 121.700 119.850 1.850 RESID 65 (N): HA 4.510 4.510 4.516 -0.006 RESID 65 (N): C 177.300 177.300 176.790 0.510 RESID 65 (N): CA 56.300 56.300 55.979 0.321 RESID 65 (N): CB 38.100 38.100 38.115 -0.015 RESID 65 (N): H 8.550 8.550 8.283 0.267 RESID 66 (D): N 118.000 118.000 117.441 0.559 RESID 66 (D): HA 4.770 4.770 4.749 0.021 RESID 66 (D): C 177.000 177.000 176.691 0.309 RESID 66 (D): CA 54.800 54.800 53.797 1.003 RESID 66 (D): CB 41.300 41.300 41.216 0.084 RESID 66 (D): H 8.470 8.470 7.971 0.499 RESID 67 (G): N 108.600 108.600 108.267 0.333 RESID 67 (G): C 174.800 174.800 175.818 -1.018 RESID 67 (G): CA 46.000 46.000 45.800 0.200 RESID 67 (G): H 8.100 8.100 7.646 0.454 RESID 68 (K): N 118.900 118.900 119.903 -1.003 RESID 68 (K): HA 4.310 4.310 4.111 0.199 RESID 68 (K): C 175.100 175.100 176.495 -1.395 RESID 68 (K): CA 56.400 56.400 57.086 -0.686 RESID 68 (K): CB 33.500 33.500 32.632 0.868 RESID 68 (K): H 8.400 8.400 8.098 0.302 RESID 69 (A): N 120.400 120.400 120.239 0.161 RESID 69 (A): HA 4.630 4.630 4.739 -0.109 RESID 69 (A): C 175.900 175.900 175.859 0.041 RESID 69 (A): CA 50.500 50.500 51.124 -0.624 RESID 69 (A): CB 24.000 24.000 22.056 1.944 RESID 69 (A): H 7.490 7.490 7.708 -0.218 RESID 70 (T): N 109.700 109.700 116.820 -7.120 RESID 70 (T): HA 4.750 4.750 4.566 0.184 RESID 70 (T): C 175.600 175.600 176.379 -0.779 RESID 70 (T): CA 59.600 59.600 62.632 -3.032 RESID 70 (T): CB 70.700 70.700 70.097 0.603 RESID 70 (T): H 7.930 7.930 8.749 -0.819 RESID 71 (T): N 111.300 111.300 117.499 -6.199 RESID 71 (T): HA 4.110 4.110 4.196 -0.086 RESID 71 (T): C 177.500 177.500 177.059 0.441 RESID 71 (T): CA 65.100 65.100 66.377 -1.277 RESID 71 (T): CB 68.900 68.900 68.535 0.365 RESID 71 (T): H 9.030 9.030 8.632 0.398 RESID 72 (E): N 122.300 122.300 120.883 1.417 RESID 72 (E): HA 3.860 3.860 4.235 -0.375 RESID 72 (E): C 177.500 177.500 179.005 -1.505 RESID 72 (E): CA 59.900 59.900 59.926 -0.026 RESID 72 (E): CB 29.000 29.000 29.103 -0.103 RESID 72 (E): H 8.830 8.830 8.848 -0.018 RESID 73 (Q): N 116.900 116.900 115.973 0.927 RESID 73 (Q): HA 3.630 3.630 3.885 -0.255 RESID 73 (Q): C 174.000 174.000 177.020 -3.020 RESID 73 (Q): CA 58.000 58.000 57.954 0.046 RESID 73 (Q): CB 28.600 28.600 28.687 -0.087 RESID 73 (Q): H 7.280 7.280 7.668 -0.388 RESID 74 (Y): N 112.700 112.700 113.184 -0.484 RESID 74 (Y): HA 4.080 4.080 4.147 -0.067 RESID 74 (Y): C 173.900 173.900 175.097 -1.197 RESID 74 (Y): CA 56.800 56.800 56.592 0.208 RESID 74 (Y): CB 40.300 40.300 38.718 1.582 RESID 74 (Y): H 6.310 6.310 7.372 -1.062 RESID 75 (F): N 108.000 108.000 118.171 -10.171 RESID 75 (F): HA 4.660 4.660 4.347 0.313 RESID 75 (F): C 177.900 177.900 173.533 4.367 RESID 75 (F): CA 57.400 57.400 57.882 -0.482 RESID 75 (F): CB 39.700 39.700 40.965 -1.265 RESID 75 (F): H 7.760 7.760 7.840 -0.080 RESID 76 (V): N 120.700 120.700 120.736 -0.036 RESID 76 (V): HA 4.770 4.770 4.438 0.332 RESID 76 (V): C 180.000 180.000 176.346 3.654 RESID 76 (V): CA 62.900 62.900 61.283 1.617 RESID 76 (V): CB 31.200 31.200 33.011 -1.811 RESID 76 (V): H 7.010 7.010 7.855 -0.845 RESID 77 (L): N 131.600 131.600 127.851 3.749 RESID 77 (L): HA 4.030 4.030 4.013 0.017 RESID 77 (L): C 179.000 179.000 178.668 0.332 RESID 77 (L): CA 59.100 59.100 58.526 0.574 RESID 77 (L): CB 41.000 41.000 41.221 -0.221 RESID 77 (L): H 8.860 8.860 8.614 0.246 RESID 78 (K): N 116.700 116.700 119.516 -2.816 RESID 78 (K): HA 4.210 4.210 3.984 0.226 RESID 78 (K): C 178.000 178.000 178.552 -0.552 RESID 78 (K): CA 59.100 59.100 59.283 -0.183 RESID 78 (K): CB 31.100 31.100 31.624 -0.524 RESID 78 (K): H 9.540 9.540 8.333 1.207 RESID 79 (N): N 121.500 121.500 119.333 2.167 RESID 79 (N): HA 4.650 4.650 4.468 0.182 RESID 79 (N): C 176.200 176.200 177.982 -1.782 RESID 79 (N): CA 54.600 54.600 55.618 -1.018 RESID 79 (N): CB 37.200 37.200 37.711 -0.511 RESID 79 (N): H 7.340 7.340 7.616 -0.276 RESID 80 (L): N 124.300 124.300 122.822 1.478 RESID 80 (L): HA 4.030 4.030 3.939 0.091 RESID 80 (L): C 178.700 178.700 177.400 1.300 RESID 80 (L): CA 58.800 58.800 57.814 0.986 RESID 80 (L): CB 40.800 40.800 41.593 -0.793 RESID 80 (L): H 8.260 8.260 8.239 0.021 RESID 81 (A): N 118.100 118.100 120.743 -2.643 RESID 81 (A): HA 3.870 3.870 3.934 -0.064 RESID 81 (A): C 177.600 177.600 179.187 -1.587 RESID 81 (A): CA 55.200 55.200 55.099 0.101 RESID 81 (A): CB 17.300 17.300 18.085 -0.785 RESID 81 (A): H 8.580 8.580 8.002 0.578 RESID 82 (A): N 119.800 119.800 121.004 -1.204 RESID 82 (A): HA 4.210 4.210 4.033 0.177 RESID 82 (A): C 180.700 180.700 179.805 0.895 RESID 82 (A): CA 55.400 55.400 54.869 0.531 RESID 82 (A): CB 17.900 17.900 18.247 -0.347 RESID 82 (A): H 7.230 7.230 7.730 -0.500 RESID 83 (R): N 118.300 118.300 119.175 -0.875 RESID 83 (R): HA 4.340 4.340 4.022 0.318 RESID 83 (R): C 180.500 180.500 179.016 1.484 RESID 83 (R): CA 58.500 58.500 59.325 -0.825 RESID 83 (R): CB 31.900 31.900 30.192 1.708 RESID 83 (R): H 8.510 8.510 7.672 0.838 RESID 84 (I): N 121.300 121.300 119.657 1.643 RESID 84 (I): HA 3.380 3.380 3.620 -0.240 RESID 84 (I): C 177.300 177.300 177.331 -0.031 RESID 84 (I): CA 66.200 66.200 65.411 0.789 RESID 84 (I): CB 37.700 37.700 37.667 0.033 RESID 84 (I): H 8.340 8.340 8.073 0.267 RESID 85 (D): N 120.200 120.200 119.536 0.664 RESID 85 (D): HA 4.410 4.410 4.228 0.182 RESID 85 (D): C 180.200 180.200 178.381 1.819 RESID 85 (D): CA 58.000 58.000 57.387 0.613 RESID 85 (D): CB 39.500 39.500 40.928 -1.428 RESID 85 (D): H 8.330 8.330 7.835 0.495 RESID 86 (E): N 121.100 121.100 119.735 1.365 RESID 86 (E): HA 4.120 4.120 4.109 0.011 RESID 86 (E): C 179.800 179.800 179.142 0.658 RESID 86 (E): CA 59.300 59.300 59.129 0.171 RESID 86 (E): CB 29.500 29.500 29.565 -0.065 RESID 86 (E): H 8.060 8.060 7.844 0.216 RESID 87 (L): N 122.700 122.700 119.362 3.338 RESID 87 (L): HA 4.200 4.200 4.130 0.070 RESID 87 (L): C 180.500 180.500 179.471 1.029 RESID 87 (L): CA 58.200 58.200 57.431 0.769 RESID 87 (L): CB 42.100 42.100 42.141 -0.041 RESID 87 (L): H 8.090 8.090 7.599 0.491 RESID 88 (V): N 122.800 122.800 118.788 4.012 RESID 88 (V): HA 3.540 3.540 3.719 -0.179 RESID 88 (V): C 179.200 179.200 177.774 1.426 RESID 88 (V): CA 66.800 66.800 66.016 0.784 RESID 88 (V): CB 32.300 32.300 31.663 0.636 RESID 88 (V): H 9.030 9.030 7.812 1.218 RESID 89 (A): N 122.900 122.900 121.951 0.949 RESID 89 (A): HA 4.220 4.220 4.223 -0.003 RESID 89 (A): C 180.000 180.000 179.159 0.841 RESID 89 (A): CA 54.700 54.700 54.762 -0.062 RESID 89 (A): CB 18.000 18.000 18.154 -0.154 RESID 89 (A): H 8.170 8.170 8.064 0.106 RESID 90 (A): N 120.100 120.100 120.573 -0.473 RESID 90 (A): HA 4.270 4.270 4.075 0.195 RESID 90 (A): C 179.200 179.200 178.616 0.584 RESID 90 (A): CA 53.900 53.900 54.460 -0.560 RESID 90 (A): CB 18.500 18.500 18.542 -0.042 RESID 90 (A): H 7.820 7.820 8.043 -0.223 RESID 91 (K): N 118.900 118.900 118.699 0.201 RESID 91 (K): HA 4.190 4.190 4.313 -0.123 RESID 91 (K): C 178.400 178.400 178.530 -0.130 RESID 91 (K): CA 58.500 58.500 57.219 1.281 RESID 91 (K): CB 32.400 32.400 32.968 -0.568 RESID 91 (K): H 7.660 7.660 7.750 -0.090 RESID 92 (G): N 107.200 107.200 107.219 -0.019 RESID 92 (G): C 174.700 174.700 174.732 -0.032 RESID 92 (G): CA 46.000 46.000 46.001 -0.001 RESID 92 (G): H 8.090 8.090 7.754 0.336 RESID 93 (A): N 123.300 123.300 122.467 0.833 RESID 93 (A): HA 4.320 4.320 4.384 -0.064 RESID 93 (A): C 178.300 178.300 177.951 0.349 RESID 93 (A): CA 53.100 53.100 52.219 0.881 RESID 93 (A): CB 19.000 19.000 18.499 0.501 RESID 93 (A): H 7.900 7.900 7.601 0.299 RESID 94 (L): N 119.800 119.800 119.532 0.268 RESID 94 (L): HA 4.290 4.290 4.274 0.016 RESID 94 (L): C 177.900 177.900 176.275 1.625 RESID 94 (L): CA 55.900 55.900 53.733 2.167 RESID 94 (L): CB 42.300 42.300 42.632 -0.332 RESID 94 (L): H 7.940 7.940 7.149 0.791 RESID 95 (E): N 120.100 120.100 118.571 1.529 RESID 95 (E): HA 4.190 4.190 4.064 0.126 RESID 95 (E): C 176.500 176.500 176.197 0.303 RESID 95 (E): CA 56.900 56.900 56.706 0.194 RESID 95 (E): CB 30.200 30.200 29.759 0.441 RESID 95 (E): H 8.130 8.130 8.191 -0.061 RESID 96 (H): N 119.200 119.200 124.369 -5.169 RESID 96 (H): CA 56.300 56.300 56.185 0.115 RESID 96 (H): CB 30.300 30.300 28.888 1.412 RESID 96 (H): H 8.160 8.160 8.490 -0.330 N HA C CA CB H RESID 3 (S): -2.321 -0.085 -0.208 1.468 -0.994 1.176 RESID 4 (T): 1.007 -0.123 -0.396 0.300 -1.376 -0.115 RESID 5 (F): -0.862 -0.420 ----- 1.084 -0.215 0.937 RESID 6 (D): 0.603 -0.241 0.877 0.418 0.089 -0.546 RESID 7 (R): 0.314 0.054 0.523 1.067 1.372 -0.076 RESID 8 (V): 0.622 -0.252 -1.025 0.352 0.284 0.158 RESID 9 (A): 0.545 -0.121 -0.513 0.306 -0.668 0.656 RESID 10 (T): -1.406 -0.141 -1.033 0.233 0.123 0.018 RESID 11 (I): -0.568 0.249 1.937 -0.412 0.864 -0.215 RESID 12 (I): 3.460 -0.173 -0.996 1.641 0.462 0.900 RESID 13 (A): 0.109 -0.026 1.057 0.697 0.292 0.505 RESID 14 (E): -2.390 0.051 -0.157 -0.279 0.184 0.302 RESID 15 (T): 0.294 -0.049 0.371 0.655 0.118 0.151 RESID 16 (C): -2.143 -0.131 0.273 0.073 0.998 0.468 RESID 17 (D): -1.250 -0.064 -0.311 0.109 -1.223 -0.217 RESID 18 (I): -2.571 -0.019 5.387 0.964 3.123 -0.135 RESID 19 (P): ----- -0.091 ----- -0.259 -0.054 ----- RESID 20 (R): 2.672 -0.037 0.029 -0.320 -0.245 0.278 RESID 21 (E): 0.722 0.119 -0.133 -0.045 -0.404 0.955 RESID 22 (T): -0.197 0.010 -1.275 0.161 0.837 0.124 RESID 23 (I): -2.183 -0.228 -0.191 1.536 0.481 0.282 RESID 24 (T): -1.136 0.125 ----- 0.141 -0.860 0.373 RESID 25 (P): ----- -0.235 -1.854 -0.382 0.049 ----- RESID 26 (E): -2.779 -0.182 1.180 0.493 -0.352 -1.203 RESID 27 (S): 2.358 -0.191 -1.731 3.307 -0.084 0.631 RESID 28 (H): 2.051 -0.238 1.802 -0.005 0.905 1.847 RESID 29 (A): -1.481 -0.102 -2.935 0.092 -0.195 0.479 RESID 30 (I): -2.477 -0.033 -0.819 -0.988 0.560 0.817 RESID 31 (D): 1.103 -0.289 ----- 0.505 -1.360 0.031 RESID 32 (D): -5.071 0.380 -0.911 0.266 -0.294 0.422 RESID 33 (L): -6.169 0.199 -0.091 -0.907 -1.676 -0.815 RESID 34 (G): 0.304 ----- 0.212 1.759 ----- -0.853 RESID 35 (I): 0.153 -0.190 0.347 1.731 -2.051 -0.194 RESID 36 (D): -0.825 0.145 -0.101 -1.886 -0.043 0.448 RESID 37 (S): -1.561 -0.385 -1.282 -0.652 3.059 0.165 RESID 38 (L): 1.590 0.181 1.351 -0.290 -0.521 -0.126 RESID 39 (D): 3.411 -0.087 0.367 -0.042 0.289 0.701 RESID 40 (F): -2.243 -0.288 0.661 1.172 -1.040 0.564 RESID 41 (L): -1.352 0.135 0.463 -0.259 -0.066 -0.622 RESID 42 (D): 0.479 0.098 0.758 0.187 -0.225 -0.465 RESID 43 (I): 2.822 -0.158 -0.826 0.533 0.572 0.823 RESID 44 (A): -0.256 -0.047 -0.782 0.876 0.393 1.034 RESID 45 (F): -1.699 0.065 0.345 -0.741 0.161 0.152 RESID 46 (A): -0.983 0.076 1.716 -0.090 1.200 -0.079 RESID 47 (I): 3.671 0.014 -0.753 0.323 0.307 1.178 RESID 48 (D): 3.267 -0.059 1.141 -0.012 0.161 0.541 RESID 49 (K): -1.604 -0.059 -0.199 -0.402 0.122 -0.210 RESID 50 (A): -0.873 -0.081 0.169 0.074 0.368 0.503 RESID 51 (F): -3.740 -0.088 0.184 -0.250 1.174 0.386 RESID 52 (G): 4.176 ----- 0.192 1.582 ----- 0.296 RESID 53 (I): -4.444 0.246 0.196 -0.215 2.786 -0.260 RESID 54 (K): 0.460 0.005 0.557 -1.140 -0.779 -0.166 RESID 55 (L): 4.153 -0.641 ----- 0.887 -0.019 2.298 RESID 56 (P): ----- 0.380 -1.126 -0.296 -2.461 ----- RESID 57 (L): -2.170 -0.278 1.156 0.457 0.219 0.117 RESID 58 (E): 0.773 0.046 -0.186 0.205 -0.099 0.292 RESID 59 (K): 1.437 0.090 -0.018 -0.255 0.205 -0.426 RESID 60 (W): 1.772 -0.123 -1.157 -0.339 0.695 0.335 RESID 61 (T): -2.326 -0.288 -0.687 -0.470 0.563 0.119 RESID 62 (Q): 2.358 -0.185 -0.702 0.387 -0.189 0.075 RESID 63 (E): -1.909 -0.081 0.454 0.680 0.661 0.156 RESID 64 (V): -0.632 -0.094 1.741 -0.564 0.340 -0.021 RESID 65 (N): 1.850 -0.006 0.510 0.321 -0.015 0.267 RESID 66 (D): 0.559 0.021 0.309 1.003 0.084 0.499 RESID 67 (G): 0.333 ----- -1.018 0.200 ----- 0.454 RESID 68 (K): -1.003 0.199 -1.395 -0.686 0.868 0.302 RESID 69 (A): 0.161 -0.109 0.041 -0.624 1.944 -0.218 RESID 70 (T): -7.120 0.184 -0.779 -3.032 0.603 -0.819 RESID 71 (T): -6.199 -0.086 0.441 -1.277 0.365 0.398 RESID 72 (E): 1.417 -0.375 -1.505 -0.026 -0.103 -0.018 RESID 73 (Q): 0.927 -0.255 -3.020 0.046 -0.087 -0.388 RESID 74 (Y): -0.484 -0.067 -1.197 0.208 1.582 -1.062 RESID 75 (F): -10.171 0.313 4.367 -0.482 -1.265 -0.080 RESID 76 (V): -0.036 0.332 3.654 1.617 -1.811 -0.845 RESID 77 (L): 3.749 0.017 0.332 0.574 -0.221 0.246 RESID 78 (K): -2.816 0.226 -0.552 -0.183 -0.524 1.207 RESID 79 (N): 2.167 0.182 -1.782 -1.018 -0.511 -0.276 RESID 80 (L): 1.478 0.091 1.300 0.986 -0.793 0.021 RESID 81 (A): -2.643 -0.064 -1.587 0.101 -0.785 0.578 RESID 82 (A): -1.204 0.177 0.895 0.531 -0.347 -0.500 RESID 83 (R): -0.875 0.318 1.484 -0.825 1.708 0.838 RESID 84 (I): 1.643 -0.240 -0.031 0.789 0.033 0.267 RESID 85 (D): 0.664 0.182 1.819 0.613 -1.428 0.495 RESID 86 (E): 1.365 0.011 0.658 0.171 -0.065 0.216 RESID 87 (L): 3.338 0.070 1.029 0.769 -0.041 0.491 RESID 88 (V): 4.012 -0.179 1.426 0.784 0.636 1.218 RESID 89 (A): 0.949 -0.003 0.841 -0.062 -0.154 0.106 RESID 90 (A): -0.473 0.195 0.584 -0.560 -0.042 -0.223 RESID 91 (K): 0.201 -0.123 -0.130 1.281 -0.568 -0.090 RESID 92 (G): -0.019 ----- -0.032 -0.001 ----- 0.336 RESID 93 (A): 0.833 -0.064 0.349 0.881 0.501 0.299 RESID 94 (L): 0.268 0.016 1.625 2.167 -0.332 0.791 RESID 95 (E): 1.529 0.126 0.303 0.194 0.441 -0.061 RESID 96 (H): -5.169 ----- ----- 0.115 1.412 -0.330 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 91 Average Difference: 0.282 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 98 Average Difference: 0.010 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 1.310 ppm Count: 89 Average Difference: -0.138 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 95 Average Difference: -0.196 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 0.978 ppm Count: 91 Average Difference: -0.103 +/- 0.978 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 91 Average Difference: -0.210 +/- 0.582 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.427 0.153 RESID 2 (T): C 174.500 174.500 174.872 -0.372 RESID 2 (T): CA 61.700 61.700 62.111 -0.411 RESID 2 (T): CB 70.400 70.400 69.873 0.527 RESID 3 (S): N 120.600 120.600 123.014 -2.414 RESID 3 (S): HA 4.770 4.770 4.531 0.239 RESID 3 (S): C 175.100 175.100 175.780 -0.680 RESID 3 (S): CA 58.300 58.300 58.365 -0.065 RESID 3 (S): CB 65.000 65.000 63.989 1.011 RESID 3 (S): H 9.090 9.090 8.601 0.489 RESID 4 (T): N 120.500 120.500 125.298 -4.798 RESID 4 (T): HA 4.230 4.230 4.444 -0.214 RESID 4 (T): C 176.200 176.200 176.287 -0.087 RESID 4 (T): CA 67.700 67.700 66.038 1.662 RESID 4 (T): CB 67.500 67.500 68.846 -1.346 RESID 4 (T): H 8.890 8.890 8.987 -0.097 RESID 5 (F): N 121.100 121.100 121.247 -0.147 RESID 5 (F): HA 3.800 3.800 4.247 -0.447 RESID 5 (F): CA 62.700 62.700 60.965 1.735 RESID 5 (F): CB 38.700 38.700 38.853 -0.153 RESID 5 (F): H 9.110 9.110 8.649 0.461 RESID 6 (D): N 119.800 119.800 119.125 0.675 RESID 6 (D): HA 3.840 3.840 4.067 -0.227 RESID 6 (D): C 179.200 179.200 178.189 1.011 RESID 6 (D): CA 57.900 57.900 57.761 0.139 RESID 6 (D): CB 40.900 40.900 40.704 0.196 RESID 6 (D): H 8.120 8.120 7.812 0.308 RESID 7 (R): N 119.200 119.200 119.115 0.085 RESID 7 (R): HA 4.070 4.070 4.046 0.024 RESID 7 (R): C 179.400 179.400 178.887 0.513 RESID 7 (R): CA 59.300 59.300 58.465 0.835 RESID 7 (R): CB 31.100 31.100 29.810 1.290 RESID 7 (R): H 8.020 8.020 7.649 0.371 RESID 8 (V): N 120.600 120.600 120.082 0.518 RESID 8 (V): HA 3.510 3.510 3.680 -0.170 RESID 8 (V): C 176.800 176.800 177.878 -1.078 RESID 8 (V): CA 67.000 67.000 66.709 0.291 RESID 8 (V): CB 31.600 31.600 31.336 0.264 RESID 8 (V): H 8.520 8.520 8.234 0.286 RESID 9 (A): N 122.800 122.800 120.802 1.998 RESID 9 (A): HA 3.670 3.670 3.872 -0.202 RESID 9 (A): C 179.000 179.000 179.493 -0.493 RESID 9 (A): CA 55.800 55.800 55.400 0.400 RESID 9 (A): CB 17.200 17.200 17.651 -0.451 RESID 9 (A): H 8.920 8.920 8.258 0.662 RESID 10 (T): N 114.300 114.300 116.392 -2.092 RESID 10 (T): HA 3.800 3.800 3.950 -0.150 RESID 10 (T): C 175.500 175.500 176.498 -0.998 RESID 10 (T): CA 67.400 67.400 67.878 -0.478 RESID 10 (T): CB 68.900 68.900 68.458 0.442 RESID 10 (T): H 7.790 7.790 7.564 0.226 RESID 11 (I): N 122.100 122.100 121.810 0.290 RESID 11 (I): HA 3.880 3.880 3.592 0.288 RESID 11 (I): C 179.700 179.700 177.917 1.783 RESID 11 (I): CA 65.500 65.500 65.787 -0.287 RESID 11 (I): CB 38.600 38.600 37.700 0.900 RESID 11 (I): H 7.760 7.760 7.962 -0.202 RESID 12 (I): N 123.100 123.100 119.364 3.736 RESID 12 (I): HA 3.410 3.410 3.659 -0.249 RESID 12 (I): C 176.800 176.800 177.883 -1.083 RESID 12 (I): CA 67.000 67.000 65.244 1.756 RESID 12 (I): CB 37.900 37.900 37.599 0.301 RESID 12 (I): H 8.750 8.750 8.045 0.705 RESID 13 (A): N 122.600 122.600 122.931 -0.331 RESID 13 (A): HA 4.280 4.280 4.314 -0.034 RESID 13 (A): C 180.700 180.700 180.471 0.229 RESID 13 (A): CA 55.700 55.700 55.002 0.698 RESID 13 (A): CB 18.600 18.600 18.284 0.316 RESID 13 (A): H 8.430 8.430 7.873 0.557 RESID 14 (E): N 114.500 114.500 116.711 -2.211 RESID 14 (E): HA 4.190 4.190 4.191 -0.001 RESID 14 (E): C 179.100 179.100 178.589 0.511 RESID 14 (E): CA 58.400 58.400 58.239 0.161 RESID 14 (E): CB 30.000 30.000 29.483 0.517 RESID 14 (E): H 8.290 8.290 8.266 0.024 RESID 15 (T): N 115.500 115.500 114.123 1.377 RESID 15 (T): HA 4.080 4.080 4.218 -0.138 RESID 15 (T): C 176.200 176.200 175.595 0.605 RESID 15 (T): CA 66.500 66.500 65.587 0.913 RESID 15 (T): CB 69.400 69.400 69.488 -0.088 RESID 15 (T): H 8.390 8.390 8.277 0.113 RESID 16 (C): N 116.000 116.000 118.020 -2.020 RESID 16 (C): HA 4.570 4.570 4.708 -0.138 RESID 16 (C): C 173.700 173.700 173.593 0.107 RESID 16 (C): CA 59.200 59.200 57.791 1.409 RESID 16 (C): CB 29.600 29.600 28.600 1.000 RESID 16 (C): H 8.130 8.130 7.839 0.291 RESID 17 (D): N 119.900 119.900 119.087 0.813 RESID 17 (D): HA 4.410 4.410 4.375 0.035 RESID 17 (D): C 174.700 174.700 175.057 -0.357 RESID 17 (D): CA 55.200 55.200 55.149 0.051 RESID 17 (D): CB 38.900 38.900 40.042 -1.142 RESID 17 (D): H 7.740 7.740 7.923 -0.183 RESID 18 (I): N 119.100 119.100 118.677 0.423 RESID 18 (I): HA 4.590 4.590 4.474 0.116 RESID 18 (I): C 179.400 179.400 174.300 5.100 RESID 18 (I): CA 57.800 57.800 57.426 0.374 RESID 18 (I): CB 42.000 42.000 37.552 4.448 RESID 18 (I): H 7.410 7.410 7.560 -0.150 RESID 19 (P): HA 4.370 4.370 4.505 -0.135 RESID 19 (P): CA 63.100 63.100 63.324 -0.224 RESID 19 (P): CB 32.100 32.100 31.895 0.205 RESID 20 (R): N 129.100 129.100 126.955 2.145 RESID 20 (R): HA 3.860 3.860 3.912 -0.052 RESID 20 (R): C 178.500 178.500 178.244 0.256 RESID 20 (R): CA 58.800 58.800 59.239 -0.438 RESID 20 (R): CB 29.500 29.500 29.727 -0.227 RESID 20 (R): H 9.150 9.150 8.833 0.317 RESID 21 (E): N 117.300 117.300 115.627 1.673 RESID 21 (E): HA 4.300 4.300 4.176 0.124 RESID 21 (E): C 177.200 177.200 177.238 -0.038 RESID 21 (E): CA 58.600 58.600 58.530 0.070 RESID 21 (E): CB 28.500 28.500 28.369 0.131 RESID 21 (E): H 9.820 9.820 8.763 1.057 RESID 22 (T): N 110.200 110.200 109.066 1.134 RESID 22 (T): HA 4.340 4.340 4.325 0.015 RESID 22 (T): C 173.000 173.000 175.511 -2.511 RESID 22 (T): CA 62.300 62.300 62.446 -0.146 RESID 22 (T): CB 70.000 70.000 69.401 0.599 RESID 22 (T): H 7.780 7.780 7.454 0.326 RESID 23 (I): N 122.600 122.600 125.461 -2.861 RESID 23 (I): HA 4.000 4.000 4.096 -0.096 RESID 23 (I): C 174.700 174.700 176.059 -1.359 RESID 23 (I): CA 62.600 62.600 61.539 1.061 RESID 23 (I): CB 38.500 38.500 36.675 1.825 RESID 23 (I): H 7.590 7.590 7.298 0.292 RESID 24 (T): N 118.600 118.600 119.463 -0.863 RESID 24 (T): HA 5.290 5.290 4.918 0.372 RESID 24 (T): CA 59.000 59.000 58.862 0.138 RESID 24 (T): CB 69.800 69.800 69.435 0.365 RESID 24 (T): H 8.580 8.580 7.809 0.771 RESID 25 (P): HA 3.770 3.770 3.902 -0.132 RESID 25 (P): C 176.200 176.200 177.415 -1.215 RESID 25 (P): CA 64.900 64.900 64.532 0.368 RESID 25 (P): CB 31.800 31.800 31.366 0.434 RESID 26 (E): N 110.900 110.900 113.558 -2.658 RESID 26 (E): HA 4.170 4.170 4.218 -0.048 RESID 26 (E): C 176.900 176.900 176.461 0.439 RESID 26 (E): CA 56.300 56.300 55.728 0.572 RESID 26 (E): CB 29.500 29.500 28.893 0.607 RESID 26 (E): H 7.380 7.380 8.504 -1.124 RESID 27 (S): N 118.100 118.100 116.340 1.760 RESID 27 (S): HA 4.300 4.300 4.404 -0.104 RESID 27 (S): C 172.100 172.100 173.745 -1.645 RESID 27 (S): CA 61.000 61.000 58.430 2.570 RESID 27 (S): CB 64.200 64.200 64.480 -0.280 RESID 27 (S): H 8.040 8.040 7.440 0.600 RESID 28 (H): N 128.200 128.200 126.453 1.747 RESID 28 (H): HA 4.740 4.740 5.124 -0.384 RESID 28 (H): C 178.200 178.200 176.069 2.131 RESID 28 (H): CA 56.300 56.300 56.166 0.134 RESID 28 (H): CB 32.600 32.600 31.468 1.132 RESID 28 (H): H 10.680 10.680 8.735 1.945 RESID 29 (A): N 130.100 130.100 131.534 -1.434 RESID 29 (A): HA 3.950 3.950 4.107 -0.157 RESID 29 (A): C 175.700 175.700 178.546 -2.846 RESID 29 (A): CA 55.900 55.900 55.852 0.048 RESID 29 (A): CB 18.800 18.800 19.153 -0.353 RESID 29 (A): H 9.270 9.270 8.779 0.491 RESID 30 (I): N 113.300 113.300 116.317 -3.017 RESID 30 (I): HA 4.210 4.210 4.317 -0.107 RESID 30 (I): C 177.200 177.200 177.912 -0.712 RESID 30 (I): CA 62.900 62.900 63.922 -1.022 RESID 30 (I): CB 39.100 39.100 38.531 0.570 RESID 30 (I): H 8.540 8.540 7.767 0.773 RESID 31 (D): N 120.600 120.600 119.091 1.509 RESID 31 (D): HA 4.180 4.180 4.402 -0.222 RESID 31 (D): CA 57.500 57.500 57.141 0.359 RESID 31 (D): CB 40.000 40.000 41.181 -1.181 RESID 31 (D): H 8.480 8.480 8.384 0.096 RESID 32 (D): N 114.200 114.200 119.275 -5.075 RESID 32 (D): HA 5.060 5.060 4.644 0.416 RESID 32 (D): C 177.500 177.500 178.415 -0.915 RESID 32 (D): CA 56.000 56.000 56.013 -0.013 RESID 32 (D): CB 42.200 42.200 42.301 -0.101 RESID 32 (D): H 8.450 8.450 8.095 0.355 RESID 33 (L): N 114.000 114.000 119.667 -5.667 RESID 33 (L): HA 4.470 4.470 4.263 0.207 RESID 33 (L): C 177.400 177.400 176.960 0.440 RESID 33 (L): CA 54.900 54.900 55.309 -0.409 RESID 33 (L): CB 41.200 41.200 42.668 -1.468 RESID 33 (L): H 7.230 7.230 8.033 -0.803 RESID 34 (G): N 107.000 107.000 106.394 0.606 RESID 34 (G): C 174.500 174.500 174.449 0.051 RESID 34 (G): CA 46.900 46.900 45.085 1.815 RESID 34 (G): H 7.330 7.330 7.722 -0.392 RESID 35 (I): N 120.700 120.700 120.810 -0.110 RESID 35 (I): HA 4.110 4.110 4.211 -0.101 RESID 35 (I): C 175.300 175.300 174.973 0.327 RESID 35 (I): CA 62.000 62.000 60.526 1.474 RESID 35 (I): CB 37.900 37.900 38.983 -1.083 RESID 35 (I): H 7.820 7.820 7.907 -0.087 RESID 36 (D): N 126.800 126.800 127.930 -1.130 RESID 36 (D): HA 4.840 4.840 4.646 0.194 RESID 36 (D): C 177.100 177.100 177.434 -0.334 RESID 36 (D): CA 52.600 52.600 53.437 -0.837 RESID 36 (D): CB 42.500 42.500 43.100 -0.600 RESID 36 (D): H 8.780 8.780 8.151 0.629 RESID 37 (S): N 114.000 114.000 118.022 -4.022 RESID 37 (S): HA 4.170 4.170 4.328 -0.158 RESID 37 (S): C 175.700 175.700 176.611 -0.911 RESID 37 (S): CA 60.700 60.700 61.604 -0.904 RESID 37 (S): CB 65.800 65.800 63.008 2.792 RESID 37 (S): H 8.750 8.750 8.509 0.241 RESID 38 (L): N 123.200 123.200 120.862 2.338 RESID 38 (L): HA 4.220 4.220 3.996 0.224 RESID 38 (L): C 180.200 180.200 178.781 1.419 RESID 38 (L): CA 57.800 57.800 58.330 -0.530 RESID 38 (L): CB 41.000 41.000 41.639 -0.639 RESID 38 (L): H 8.030 8.030 8.309 -0.279 RESID 39 (D): N 121.500 121.500 118.849 2.651 RESID 39 (D): HA 4.440 4.440 4.465 -0.025 RESID 39 (D): C 179.000 179.000 178.849 0.151 RESID 39 (D): CA 57.200 57.200 57.581 -0.381 RESID 39 (D): CB 41.200 41.200 40.712 0.488 RESID 39 (D): H 8.390 8.390 7.685 0.705 RESID 40 (F): N 118.900 118.900 121.132 -2.232 RESID 40 (F): HA 4.050 4.050 4.407 -0.357 RESID 40 (F): C 177.500 177.500 176.873 0.627 RESID 40 (F): CA 61.800 61.800 60.667 1.133 RESID 40 (F): CB 38.400 38.400 39.557 -1.157 RESID 40 (F): H 8.640 8.640 8.114 0.526 RESID 41 (L): N 118.800 118.800 119.574 -0.774 RESID 41 (L): HA 3.980 3.980 3.949 0.031 RESID 41 (L): C 179.300 179.300 178.610 0.690 RESID 41 (L): CA 58.400 58.400 58.222 0.178 RESID 41 (L): CB 41.000 41.000 41.428 -0.428 RESID 41 (L): H 7.660 7.660 8.520 -0.860 RESID 42 (D): N 119.700 119.700 119.518 0.182 RESID 42 (D): HA 4.590 4.590 4.497 0.093 RESID 42 (D): C 179.800 179.800 178.574 1.226 RESID 42 (D): CA 57.600 57.600 57.069 0.531 RESID 42 (D): CB 40.300 40.300 40.871 -0.571 RESID 42 (D): H 7.320 7.320 7.688 -0.368 RESID 43 (I): N 122.700 122.700 119.989 2.711 RESID 43 (I): HA 3.520 3.520 3.625 -0.105 RESID 43 (I): C 177.100 177.100 177.844 -0.744 RESID 43 (I): CA 65.200 65.200 64.988 0.212 RESID 43 (I): CB 37.900 37.900 37.712 0.188 RESID 43 (I): H 8.090 8.090 7.435 0.655 RESID 44 (A): N 122.600 122.600 121.829 0.771 RESID 44 (A): HA 3.860 3.860 3.911 -0.051 RESID 44 (A): C 178.500 178.500 179.174 -0.674 RESID 44 (A): CA 55.700 55.700 54.656 1.044 RESID 44 (A): CB 18.300 18.300 18.048 0.252 RESID 44 (A): H 8.830 8.830 8.081 0.749 RESID 45 (F): N 117.300 117.300 119.204 -1.904 RESID 45 (F): HA 4.500 4.500 4.345 0.155 RESID 45 (F): C 178.300 178.300 176.985 1.315 RESID 45 (F): CA 60.600 60.600 61.498 -0.899 RESID 45 (F): CB 38.700 38.700 39.125 -0.425 RESID 45 (F): H 8.090 8.090 8.038 0.052 RESID 46 (A): N 121.600 121.600 122.924 -1.324 RESID 46 (A): HA 4.170 4.170 4.060 0.110 RESID 46 (A): C 181.400 181.400 179.181 2.219 RESID 46 (A): CA 55.000 55.000 55.002 -0.002 RESID 46 (A): CB 19.200 19.200 18.088 1.112 RESID 46 (A): H 7.780 7.780 7.854 -0.074 RESID 47 (I): N 122.900 122.900 119.482 3.418 RESID 47 (I): HA 3.780 3.780 3.752 0.028 RESID 47 (I): C 177.000 177.000 177.719 -0.719 RESID 47 (I): CA 66.000 66.000 65.615 0.384 RESID 47 (I): CB 38.000 38.000 37.632 0.368 RESID 47 (I): H 8.960 8.960 7.675 1.285 RESID 48 (D): N 123.900 123.900 120.105 3.795 RESID 48 (D): HA 4.370 4.370 4.252 0.118 RESID 48 (D): C 180.200 180.200 178.555 1.645 RESID 48 (D): CA 57.700 57.700 57.377 0.323 RESID 48 (D): CB 40.300 40.300 39.843 0.457 RESID 48 (D): H 8.950 8.950 8.229 0.721 RESID 49 (K): N 117.500 117.500 119.714 -2.214 RESID 49 (K): HA 4.020 4.020 3.935 0.085 RESID 49 (K): C 178.800 178.800 179.048 -0.248 RESID 49 (K): CA 58.600 58.600 59.263 -0.663 RESID 49 (K): CB 32.600 32.600 32.639 -0.039 RESID 49 (K): H 7.590 7.590 7.825 -0.235 RESID 50 (A): N 121.100 121.100 121.503 -0.403 RESID 50 (A): HA 4.030 4.030 4.100 -0.070 RESID 50 (A): C 179.400 179.400 179.536 -0.136 RESID 50 (A): CA 54.600 54.600 54.560 0.040 RESID 50 (A): CB 19.100 19.100 18.578 0.522 RESID 50 (A): H 8.180 8.180 7.735 0.445 RESID 51 (F): N 111.600 111.600 115.434 -3.834 RESID 51 (F): HA 4.540 4.540 4.552 -0.012 RESID 51 (F): C 176.200 176.200 176.129 0.071 RESID 51 (F): CA 58.400 58.400 59.117 -0.717 RESID 51 (F): CB 40.500 40.500 39.528 0.972 RESID 51 (F): H 8.620 8.620 8.084 0.536 RESID 52 (G): N 112.100 112.100 107.537 4.563 RESID 52 (G): C 174.900 174.900 174.345 0.555 RESID 52 (G): CA 47.500 47.500 45.735 1.765 RESID 52 (G): H 8.140 8.140 7.862 0.278 RESID 53 (I): N 111.000 111.000 113.702 -2.702 RESID 53 (I): HA 4.670 4.670 4.406 0.264 RESID 53 (I): C 173.500 173.500 173.373 0.127 RESID 53 (I): CA 58.600 58.600 58.860 -0.260 RESID 53 (I): CB 42.900 42.900 40.005 2.895 RESID 53 (I): H 7.520 7.520 7.497 0.023 RESID 54 (K): N 119.600 119.600 119.275 0.325 RESID 54 (K): HA 4.610 4.610 4.561 0.049 RESID 54 (K): C 175.900 175.900 175.447 0.453 RESID 54 (K): CA 53.300 53.300 54.703 -1.403 RESID 54 (K): CB 33.000 33.000 33.480 -0.480 RESID 54 (K): H 7.940 7.940 7.990 -0.050 RESID 55 (L): N 130.800 130.800 125.576 5.224 RESID 55 (L): HA 3.850 3.850 4.281 -0.431 RESID 55 (L): CA 53.300 53.300 52.898 0.403 RESID 55 (L): CB 42.000 42.000 41.582 0.418 RESID 55 (L): H 10.700 10.700 8.426 2.274 RESID 56 (P): HA 4.600 4.600 4.149 0.451 RESID 56 (P): C 174.600 174.600 175.818 -1.218 RESID 56 (P): CA 61.500 61.500 62.269 -0.769 RESID 56 (P): CB 27.500 27.500 29.587 -2.087 RESID 57 (L): N 121.300 121.300 121.509 -0.209 RESID 57 (L): HA 3.410 3.410 3.609 -0.199 RESID 57 (L): C 179.100 179.100 177.852 1.248 RESID 57 (L): CA 58.200 58.200 58.061 0.139 RESID 57 (L): CB 42.100 42.100 41.719 0.381 RESID 57 (L): H 7.490 7.490 7.752 -0.262 RESID 58 (E): N 119.200 119.200 117.256 1.944 RESID 58 (E): HA 3.980 3.980 3.987 -0.007 RESID 58 (E): C 178.500 178.500 178.787 -0.287 RESID 58 (E): CA 59.900 59.900 59.719 0.180 RESID 58 (E): CB 28.700 28.700 29.105 -0.405 RESID 58 (E): H 8.860 8.860 8.601 0.259 RESID 59 (K): N 122.100 122.100 120.177 1.923 RESID 59 (K): HA 4.100 4.100 4.334 -0.234 RESID 59 (K): C 178.700 178.700 178.718 -0.018 RESID 59 (K): CA 58.900 58.900 58.579 0.321 RESID 59 (K): CB 32.200 32.200 32.093 0.107 RESID 59 (K): H 7.420 7.420 7.361 0.059 RESID 60 (W): N 120.000 120.000 120.261 -0.261 RESID 60 (W): HA 4.200 4.200 4.597 -0.397 RESID 60 (W): C 178.300 178.300 179.102 -0.802 RESID 60 (W): CA 57.700 57.700 57.491 0.209 RESID 60 (W): CB 28.600 28.600 27.866 0.734 RESID 60 (W): H 8.140 8.140 8.097 0.043 RESID 61 (T): N 113.200 113.200 116.638 -3.438 RESID 61 (T): HA 3.870 3.870 4.060 -0.190 RESID 61 (T): C 176.300 176.300 177.016 -0.716 RESID 61 (T): CA 67.100 67.100 67.191 -0.091 RESID 61 (T): CB 68.900 68.900 68.570 0.330 RESID 61 (T): H 8.390 8.390 8.315 0.075 RESID 62 (Q): N 122.300 122.300 120.403 1.897 RESID 62 (Q): HA 4.040 4.040 4.127 -0.087 RESID 62 (Q): C 177.900 177.900 178.563 -0.663 RESID 62 (Q): CA 59.000 59.000 59.099 -0.099 RESID 62 (Q): CB 28.100 28.100 28.608 -0.508 RESID 62 (Q): H 7.810 7.810 7.781 0.029 RESID 63 (E): N 119.000 119.000 120.647 -1.647 RESID 63 (E): HA 4.070 4.070 4.140 -0.070 RESID 63 (E): C 180.000 180.000 179.562 0.438 RESID 63 (E): CA 60.200 60.200 59.498 0.702 RESID 63 (E): CB 30.400 30.400 29.742 0.658 RESID 63 (E): H 8.410 8.410 8.182 0.228 RESID 64 (V): N 119.600 119.600 120.981 -1.381 RESID 64 (V): HA 4.120 4.120 4.028 0.092 RESID 64 (V): C 180.600 180.600 178.661 1.939 RESID 64 (V): CA 65.400 65.400 66.342 -0.942 RESID 64 (V): CB 31.900 31.900 31.885 0.015 RESID 64 (V): H 8.170 8.170 8.283 -0.113 RESID 65 (N): N 121.700 121.700 118.769 2.931 RESID 65 (N): HA 4.510 4.510 4.506 0.004 RESID 65 (N): C 177.300 177.300 176.609 0.691 RESID 65 (N): CA 56.300 56.300 55.910 0.390 RESID 65 (N): CB 38.100 38.100 38.115 -0.015 RESID 65 (N): H 8.550 8.550 8.191 0.359 RESID 66 (D): N 118.000 118.000 117.558 0.442 RESID 66 (D): HA 4.770 4.770 4.761 0.009 RESID 66 (D): C 177.000 177.000 176.963 0.037 RESID 66 (D): CA 54.800 54.800 53.852 0.948 RESID 66 (D): CB 41.300 41.300 41.461 -0.161 RESID 66 (D): H 8.470 8.470 7.869 0.601 RESID 67 (G): N 108.600 108.600 107.298 1.302 RESID 67 (G): C 174.800 174.800 175.636 -0.836 RESID 67 (G): CA 46.000 46.000 45.721 0.279 RESID 67 (G): H 8.100 8.100 7.609 0.491 RESID 68 (K): N 118.900 118.900 119.431 -0.531 RESID 68 (K): HA 4.310 4.310 4.090 0.220 RESID 68 (K): C 175.100 175.100 176.847 -1.747 RESID 68 (K): CA 56.400 56.400 57.826 -1.426 RESID 68 (K): CB 33.500 33.500 33.075 0.425 RESID 68 (K): H 8.400 8.400 8.158 0.242 RESID 69 (A): N 120.400 120.400 118.961 1.439 RESID 69 (A): HA 4.630 4.630 4.755 -0.125 RESID 69 (A): C 175.900 175.900 175.655 0.245 RESID 69 (A): CA 50.500 50.500 51.253 -0.753 RESID 69 (A): CB 24.000 24.000 22.069 1.931 RESID 69 (A): H 7.490 7.490 7.579 -0.089 RESID 70 (T): N 109.700 109.700 113.334 -3.634 RESID 70 (T): HA 4.750 4.750 4.786 -0.036 RESID 70 (T): C 175.600 175.600 175.846 -0.246 RESID 70 (T): CA 59.600 59.600 60.743 -1.143 RESID 70 (T): CB 70.700 70.700 72.437 -1.737 RESID 70 (T): H 7.930 7.930 8.298 -0.368 RESID 71 (T): N 111.300 111.300 115.883 -4.583 RESID 71 (T): HA 4.110 4.110 4.225 -0.115 RESID 71 (T): C 177.500 177.500 176.570 0.930 RESID 71 (T): CA 65.100 65.100 66.041 -0.941 RESID 71 (T): CB 68.900 68.900 68.495 0.405 RESID 71 (T): H 9.030 9.030 8.585 0.445 RESID 72 (E): N 122.300 122.300 121.356 0.944 RESID 72 (E): HA 3.860 3.860 4.185 -0.325 RESID 72 (E): C 177.500 177.500 179.103 -1.603 RESID 72 (E): CA 59.900 59.900 59.624 0.276 RESID 72 (E): CB 29.000 29.000 27.933 1.067 RESID 72 (E): H 8.830 8.830 9.036 -0.206 RESID 73 (Q): N 116.900 116.900 119.097 -2.197 RESID 73 (Q): HA 3.630 3.630 3.886 -0.256 RESID 73 (Q): C 174.000 174.000 176.897 -2.897 RESID 73 (Q): CA 58.000 58.000 58.337 -0.337 RESID 73 (Q): CB 28.600 28.600 28.206 0.395 RESID 73 (Q): H 7.280 7.280 7.973 -0.693 RESID 74 (Y): N 112.700 112.700 113.405 -0.705 RESID 74 (Y): HA 4.080 4.080 4.132 -0.052 RESID 74 (Y): C 173.900 173.900 176.231 -2.331 RESID 74 (Y): CA 56.800 56.800 58.665 -1.865 RESID 74 (Y): CB 40.300 40.300 39.491 0.809 RESID 74 (Y): H 6.310 6.310 7.560 -1.250 RESID 75 (F): N 108.000 108.000 116.262 -8.262 RESID 75 (F): HA 4.660 4.660 4.495 0.165 RESID 75 (F): C 177.900 177.900 173.962 3.938 RESID 75 (F): CA 57.400 57.400 58.359 -0.959 RESID 75 (F): CB 39.700 39.700 39.528 0.172 RESID 75 (F): H 7.760 7.760 8.142 -0.382 RESID 76 (V): N 120.700 120.700 120.911 -0.211 RESID 76 (V): HA 4.770 4.770 4.424 0.346 RESID 76 (V): C 180.000 180.000 176.549 3.451 RESID 76 (V): CA 62.900 62.900 61.825 1.075 RESID 76 (V): CB 31.200 31.200 32.380 -1.180 RESID 76 (V): H 7.010 7.010 7.678 -0.668 RESID 77 (L): N 131.600 131.600 128.829 2.771 RESID 77 (L): HA 4.030 4.030 4.112 -0.082 RESID 77 (L): C 179.000 179.000 179.048 -0.048 RESID 77 (L): CA 59.100 59.100 58.435 0.665 RESID 77 (L): CB 41.000 41.000 40.911 0.089 RESID 77 (L): H 8.860 8.860 8.873 -0.013 RESID 78 (K): N 116.700 116.700 118.997 -2.297 RESID 78 (K): HA 4.210 4.210 4.002 0.208 RESID 78 (K): C 178.000 178.000 178.642 -0.642 RESID 78 (K): CA 59.100 59.100 59.004 0.096 RESID 78 (K): CB 31.100 31.100 31.692 -0.592 RESID 78 (K): H 9.540 9.540 8.319 1.221 RESID 79 (N): N 121.500 121.500 119.891 1.609 RESID 79 (N): HA 4.650 4.650 4.435 0.215 RESID 79 (N): C 176.200 176.200 177.544 -1.344 RESID 79 (N): CA 54.600 54.600 55.618 -1.018 RESID 79 (N): CB 37.200 37.200 37.877 -0.677 RESID 79 (N): H 7.340 7.340 7.763 -0.423 RESID 80 (L): N 124.300 124.300 122.036 2.264 RESID 80 (L): HA 4.030 4.030 4.112 -0.082 RESID 80 (L): C 178.700 178.700 178.053 0.647 RESID 80 (L): CA 58.800 58.800 58.138 0.662 RESID 80 (L): CB 40.800 40.800 41.709 -0.909 RESID 80 (L): H 8.260 8.260 8.579 -0.319 RESID 81 (A): N 118.100 118.100 120.216 -2.116 RESID 81 (A): HA 3.870 3.870 3.958 -0.088 RESID 81 (A): C 177.600 177.600 179.068 -1.468 RESID 81 (A): CA 55.200 55.200 54.826 0.374 RESID 81 (A): CB 17.300 17.300 17.977 -0.677 RESID 81 (A): H 8.580 8.580 7.770 0.810 RESID 82 (A): N 119.800 119.800 121.468 -1.668 RESID 82 (A): HA 4.210 4.210 3.986 0.224 RESID 82 (A): C 180.700 180.700 179.230 1.470 RESID 82 (A): CA 55.400 55.400 54.428 0.973 RESID 82 (A): CB 17.900 17.900 18.547 -0.647 RESID 82 (A): H 7.230 7.230 7.583 -0.353 RESID 83 (R): N 118.300 118.300 119.486 -1.186 RESID 83 (R): HA 4.340 4.340 4.293 0.047 RESID 83 (R): C 180.500 180.500 179.307 1.193 RESID 83 (R): CA 58.500 58.500 58.717 -0.217 RESID 83 (R): CB 31.900 31.900 29.852 2.048 RESID 83 (R): H 8.510 8.510 7.957 0.553 RESID 84 (I): N 121.300 121.300 119.667 1.633 RESID 84 (I): HA 3.380 3.380 3.574 -0.194 RESID 84 (I): C 177.300 177.300 177.545 -0.245 RESID 84 (I): CA 66.200 66.200 65.384 0.816 RESID 84 (I): CB 37.700 37.700 37.332 0.368 RESID 84 (I): H 8.340 8.340 8.270 0.070 RESID 85 (D): N 120.200 120.200 119.823 0.377 RESID 85 (D): HA 4.410 4.410 4.261 0.149 RESID 85 (D): C 180.200 180.200 178.588 1.612 RESID 85 (D): CA 58.000 58.000 57.462 0.537 RESID 85 (D): CB 39.500 39.500 40.848 -1.348 RESID 85 (D): H 8.330 8.330 7.759 0.571 RESID 86 (E): N 121.100 121.100 119.832 1.268 RESID 86 (E): HA 4.120 4.120 4.026 0.095 RESID 86 (E): C 179.800 179.800 179.360 0.440 RESID 86 (E): CA 59.300 59.300 59.419 -0.119 RESID 86 (E): CB 29.500 29.500 29.756 -0.256 RESID 86 (E): H 8.060 8.060 8.111 -0.051 RESID 87 (L): N 122.700 122.700 119.154 3.546 RESID 87 (L): HA 4.200 4.200 4.077 0.123 RESID 87 (L): C 180.500 180.500 179.290 1.210 RESID 87 (L): CA 58.200 58.200 57.417 0.783 RESID 87 (L): CB 42.100 42.100 41.819 0.281 RESID 87 (L): H 8.090 8.090 7.599 0.491 RESID 88 (V): N 122.800 122.800 120.384 2.416 RESID 88 (V): HA 3.540 3.540 3.730 -0.190 RESID 88 (V): C 179.200 179.200 177.865 1.335 RESID 88 (V): CA 66.800 66.800 66.437 0.363 RESID 88 (V): CB 32.300 32.300 31.265 1.036 RESID 88 (V): H 9.030 9.030 8.198 0.832 RESID 89 (A): N 122.900 122.900 121.631 1.269 RESID 89 (A): HA 4.220 4.220 4.067 0.153 RESID 89 (A): C 180.000 180.000 179.454 0.546 RESID 89 (A): CA 54.700 54.700 55.075 -0.374 RESID 89 (A): CB 18.000 18.000 18.034 -0.034 RESID 89 (A): H 8.170 8.170 7.941 0.229 RESID 90 (A): N 120.100 120.100 120.812 -0.712 RESID 90 (A): HA 4.270 4.270 4.054 0.216 RESID 90 (A): C 179.200 179.200 179.189 0.011 RESID 90 (A): CA 53.900 53.900 54.924 -1.024 RESID 90 (A): CB 18.500 18.500 18.321 0.179 RESID 90 (A): H 7.820 7.820 8.069 -0.249 RESID 91 (K): N 118.900 118.900 119.225 -0.325 RESID 91 (K): HA 4.190 4.190 4.158 0.032 RESID 91 (K): C 178.400 178.400 178.768 -0.368 RESID 91 (K): CA 58.500 58.500 57.767 0.734 RESID 91 (K): CB 32.400 32.400 32.411 -0.011 RESID 91 (K): H 7.660 7.660 7.647 0.013 RESID 92 (G): N 107.200 107.200 107.199 0.001 RESID 92 (G): C 174.700 174.700 174.804 -0.104 RESID 92 (G): CA 46.000 46.000 45.854 0.146 RESID 92 (G): H 8.090 8.090 8.234 -0.144 RESID 93 (A): N 123.300 123.300 121.278 2.022 RESID 93 (A): HA 4.320 4.320 4.471 -0.151 RESID 93 (A): C 178.300 178.300 176.204 2.096 RESID 93 (A): CA 53.100 53.100 51.917 1.183 RESID 93 (A): CB 19.000 19.000 20.699 -1.699 RESID 93 (A): H 7.900 7.900 7.419 0.481 RESID 94 (L): N 119.800 119.800 116.318 3.482 RESID 94 (L): HA 4.290 4.290 3.916 0.374 RESID 94 (L): C 177.900 177.900 174.679 3.221 RESID 94 (L): CA 55.900 55.900 54.125 1.775 RESID 94 (L): CB 42.300 42.300 41.952 0.348 RESID 94 (L): H 7.940 7.940 7.762 0.178 RESID 95 (E): N 120.100 120.100 122.578 -2.478 RESID 95 (E): HA 4.190 4.190 4.225 -0.035 RESID 95 (E): C 176.500 176.500 175.892 0.608 RESID 95 (E): CA 56.900 56.900 56.015 0.885 RESID 95 (E): CB 30.200 30.200 29.193 1.007 RESID 95 (E): H 8.130 8.130 8.455 -0.325 RESID 96 (H): N 119.200 119.200 124.653 -5.453 RESID 96 (H): CA 56.300 56.300 56.576 -0.276 RESID 96 (H): CB 30.300 30.300 28.366 1.934 RESID 96 (H): H 8.160 8.160 8.475 -0.315 N HA C CA CB H RESID 3 (S): -2.414 0.239 -0.680 -0.065 1.011 0.489 RESID 4 (T): -4.798 -0.214 -0.087 1.662 -1.346 -0.097 RESID 5 (F): -0.147 -0.447 ----- 1.735 -0.153 0.461 RESID 6 (D): 0.675 -0.227 1.011 0.139 0.196 0.308 RESID 7 (R): 0.085 0.024 0.513 0.835 1.290 0.371 RESID 8 (V): 0.518 -0.170 -1.078 0.291 0.264 0.286 RESID 9 (A): 1.998 -0.202 -0.493 0.400 -0.451 0.662 RESID 10 (T): -2.092 -0.150 -0.998 -0.478 0.442 0.226 RESID 11 (I): 0.290 0.288 1.783 -0.287 0.900 -0.202 RESID 12 (I): 3.736 -0.249 -1.083 1.756 0.301 0.705 RESID 13 (A): -0.331 -0.034 0.229 0.698 0.316 0.557 RESID 14 (E): -2.211 -0.001 0.511 0.161 0.517 0.024 RESID 15 (T): 1.377 -0.138 0.605 0.913 -0.088 0.113 RESID 16 (C): -2.020 -0.138 0.107 1.409 1.000 0.291 RESID 17 (D): 0.813 0.035 -0.357 0.051 -1.142 -0.183 RESID 18 (I): 0.423 0.116 5.100 0.374 4.448 -0.150 RESID 19 (P): ----- -0.135 ----- -0.224 0.205 ----- RESID 20 (R): 2.145 -0.052 0.256 -0.438 -0.227 0.317 RESID 21 (E): 1.673 0.124 -0.038 0.070 0.131 1.057 RESID 22 (T): 1.134 0.015 -2.511 -0.146 0.599 0.326 RESID 23 (I): -2.861 -0.096 -1.359 1.061 1.825 0.292 RESID 24 (T): -0.863 0.372 ----- 0.138 0.365 0.771 RESID 25 (P): ----- -0.132 -1.215 0.368 0.434 ----- RESID 26 (E): -2.658 -0.048 0.439 0.572 0.607 -1.124 RESID 27 (S): 1.760 -0.104 -1.645 2.570 -0.280 0.600 RESID 28 (H): 1.747 -0.384 2.131 0.134 1.132 1.945 RESID 29 (A): -1.434 -0.157 -2.846 0.048 -0.353 0.491 RESID 30 (I): -3.017 -0.107 -0.712 -1.022 0.570 0.773 RESID 31 (D): 1.509 -0.222 ----- 0.359 -1.181 0.096 RESID 32 (D): -5.075 0.416 -0.915 -0.013 -0.101 0.355 RESID 33 (L): -5.667 0.207 0.440 -0.409 -1.468 -0.803 RESID 34 (G): 0.606 ----- 0.051 1.815 ----- -0.392 RESID 35 (I): -0.110 -0.101 0.327 1.474 -1.083 -0.087 RESID 36 (D): -1.130 0.194 -0.334 -0.837 -0.600 0.629 RESID 37 (S): -4.022 -0.158 -0.911 -0.904 2.792 0.241 RESID 38 (L): 2.338 0.224 1.419 -0.530 -0.639 -0.279 RESID 39 (D): 2.651 -0.025 0.151 -0.381 0.488 0.705 RESID 40 (F): -2.232 -0.357 0.627 1.133 -1.157 0.526 RESID 41 (L): -0.774 0.031 0.690 0.178 -0.428 -0.860 RESID 42 (D): 0.182 0.093 1.226 0.531 -0.571 -0.368 RESID 43 (I): 2.711 -0.105 -0.744 0.212 0.188 0.655 RESID 44 (A): 0.771 -0.051 -0.674 1.044 0.252 0.749 RESID 45 (F): -1.904 0.155 1.315 -0.899 -0.425 0.052 RESID 46 (A): -1.324 0.110 2.219 -0.002 1.112 -0.074 RESID 47 (I): 3.418 0.028 -0.719 0.384 0.368 1.285 RESID 48 (D): 3.795 0.118 1.645 0.323 0.457 0.721 RESID 49 (K): -2.214 0.085 -0.248 -0.663 -0.039 -0.235 RESID 50 (A): -0.403 -0.070 -0.136 0.040 0.522 0.445 RESID 51 (F): -3.834 -0.012 0.071 -0.717 0.972 0.536 RESID 52 (G): 4.563 ----- 0.555 1.765 ----- 0.278 RESID 53 (I): -2.702 0.264 0.127 -0.260 2.895 0.023 RESID 54 (K): 0.325 0.049 0.453 -1.403 -0.480 -0.050 RESID 55 (L): 5.224 -0.431 ----- 0.403 0.418 2.274 RESID 56 (P): ----- 0.451 -1.218 -0.769 -2.087 ----- RESID 57 (L): -0.209 -0.199 1.248 0.139 0.381 -0.262 RESID 58 (E): 1.944 -0.007 -0.287 0.180 -0.405 0.259 RESID 59 (K): 1.923 -0.234 -0.018 0.321 0.107 0.059 RESID 60 (W): -0.261 -0.397 -0.802 0.209 0.734 0.043 RESID 61 (T): -3.438 -0.190 -0.716 -0.091 0.330 0.075 RESID 62 (Q): 1.897 -0.087 -0.663 -0.099 -0.508 0.029 RESID 63 (E): -1.647 -0.070 0.438 0.702 0.658 0.228 RESID 64 (V): -1.381 0.092 1.939 -0.942 0.015 -0.113 RESID 65 (N): 2.931 0.004 0.691 0.390 -0.015 0.359 RESID 66 (D): 0.442 0.009 0.037 0.948 -0.161 0.601 RESID 67 (G): 1.302 ----- -0.836 0.279 ----- 0.491 RESID 68 (K): -0.531 0.220 -1.747 -1.426 0.425 0.242 RESID 69 (A): 1.439 -0.125 0.245 -0.753 1.931 -0.089 RESID 70 (T): -3.634 -0.036 -0.246 -1.143 -1.737 -0.368 RESID 71 (T): -4.583 -0.115 0.930 -0.941 0.405 0.445 RESID 72 (E): 0.944 -0.325 -1.603 0.276 1.067 -0.206 RESID 73 (Q): -2.197 -0.256 -2.897 -0.337 0.395 -0.693 RESID 74 (Y): -0.705 -0.052 -2.331 -1.865 0.809 -1.250 RESID 75 (F): -8.262 0.165 3.938 -0.959 0.172 -0.382 RESID 76 (V): -0.211 0.346 3.451 1.075 -1.180 -0.668 RESID 77 (L): 2.771 -0.082 -0.048 0.665 0.089 -0.013 RESID 78 (K): -2.297 0.208 -0.642 0.096 -0.592 1.221 RESID 79 (N): 1.609 0.215 -1.344 -1.018 -0.677 -0.423 RESID 80 (L): 2.264 -0.082 0.647 0.662 -0.909 -0.319 RESID 81 (A): -2.116 -0.088 -1.468 0.374 -0.677 0.810 RESID 82 (A): -1.668 0.224 1.470 0.973 -0.647 -0.353 RESID 83 (R): -1.186 0.047 1.193 -0.217 2.048 0.553 RESID 84 (I): 1.633 -0.194 -0.245 0.816 0.368 0.070 RESID 85 (D): 0.377 0.149 1.612 0.537 -1.348 0.571 RESID 86 (E): 1.268 0.095 0.440 -0.119 -0.256 -0.051 RESID 87 (L): 3.546 0.123 1.210 0.783 0.281 0.491 RESID 88 (V): 2.416 -0.190 1.335 0.363 1.036 0.832 RESID 89 (A): 1.269 0.153 0.546 -0.374 -0.034 0.229 RESID 90 (A): -0.712 0.216 0.011 -1.024 0.179 -0.249 RESID 91 (K): -0.325 0.032 -0.368 0.734 -0.011 0.013 RESID 92 (G): 0.001 ----- -0.104 0.146 ----- -0.144 RESID 93 (A): 2.022 -0.151 2.096 1.183 -1.699 0.481 RESID 94 (L): 3.482 0.374 3.221 1.775 0.348 0.178 RESID 95 (E): -2.478 -0.035 0.608 0.885 1.007 -0.325 RESID 96 (H): -5.453 ----- ----- -0.276 1.934 -0.315 DATA CS_STAT_INFO N RMS: 2.508 ppm Count: 91 Average Difference: 0.193 +/- 2.514 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 98 Average Difference: -0.018 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 89 Average Difference: -0.152 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 95 Average Difference: -0.180 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 91 Average Difference: -0.188 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 91 Average Difference: -0.195 +/- 0.556 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.595 -0.015 RESID 2 (T): C 174.500 174.500 173.898 0.602 RESID 2 (T): CA 61.700 61.700 61.885 -0.185 RESID 2 (T): CB 70.400 70.400 69.858 0.543 RESID 3 (S): N 120.600 120.600 121.716 -1.116 RESID 3 (S): HA 4.770 4.770 4.764 0.006 RESID 3 (S): C 175.100 175.100 175.816 -0.716 RESID 3 (S): CA 58.300 58.300 57.447 0.853 RESID 3 (S): CB 65.000 65.000 65.024 -0.024 RESID 3 (S): H 9.090 9.090 8.601 0.489 RESID 4 (T): N 120.500 120.500 121.683 -1.183 RESID 4 (T): HA 4.230 4.230 4.565 -0.335 RESID 4 (T): C 176.200 176.200 176.843 -0.643 RESID 4 (T): CA 67.700 67.700 66.616 1.084 RESID 4 (T): CB 67.500 67.500 69.105 -1.605 RESID 4 (T): H 8.890 8.890 8.912 -0.022 RESID 5 (F): N 121.100 121.100 121.181 -0.081 RESID 5 (F): HA 3.800 3.800 4.230 -0.430 RESID 5 (F): CA 62.700 62.700 61.436 1.264 RESID 5 (F): CB 38.700 38.700 39.082 -0.382 RESID 5 (F): H 9.110 9.110 8.145 0.965 RESID 6 (D): N 119.800 119.800 118.981 0.819 RESID 6 (D): HA 3.840 3.840 4.159 -0.319 RESID 6 (D): C 179.200 179.200 177.764 1.436 RESID 6 (D): CA 57.900 57.900 58.787 -0.887 RESID 6 (D): CB 40.900 40.900 40.474 0.426 RESID 6 (D): H 8.120 8.120 8.440 -0.320 RESID 7 (R): N 119.200 119.200 119.248 -0.048 RESID 7 (R): HA 4.070 4.070 4.080 -0.010 RESID 7 (R): C 179.400 179.400 178.836 0.564 RESID 7 (R): CA 59.300 59.300 58.614 0.686 RESID 7 (R): CB 31.100 31.100 29.810 1.290 RESID 7 (R): H 8.020 8.020 7.634 0.386 RESID 8 (V): N 120.600 120.600 119.974 0.626 RESID 8 (V): HA 3.510 3.510 3.689 -0.179 RESID 8 (V): C 176.800 176.800 177.857 -1.057 RESID 8 (V): CA 67.000 67.000 66.816 0.184 RESID 8 (V): CB 31.600 31.600 31.424 0.176 RESID 8 (V): H 8.520 8.520 8.246 0.274 RESID 9 (A): N 122.800 122.800 120.456 2.344 RESID 9 (A): HA 3.670 3.670 3.861 -0.191 RESID 9 (A): C 179.000 179.000 179.710 -0.710 RESID 9 (A): CA 55.800 55.800 55.353 0.447 RESID 9 (A): CB 17.200 17.200 17.712 -0.512 RESID 9 (A): H 8.920 8.920 8.156 0.764 RESID 10 (T): N 114.300 114.300 115.900 -1.600 RESID 10 (T): HA 3.800 3.800 4.008 -0.208 RESID 10 (T): C 175.500 175.500 176.597 -1.097 RESID 10 (T): CA 67.400 67.400 67.097 0.303 RESID 10 (T): CB 68.900 68.900 68.508 0.392 RESID 10 (T): H 7.790 7.790 7.589 0.201 RESID 11 (I): N 122.100 122.100 121.797 0.303 RESID 11 (I): HA 3.880 3.880 3.667 0.213 RESID 11 (I): C 179.700 179.700 177.972 1.728 RESID 11 (I): CA 65.500 65.500 65.702 -0.202 RESID 11 (I): CB 38.600 38.600 37.620 0.980 RESID 11 (I): H 7.760 7.760 8.073 -0.313 RESID 12 (I): N 123.100 123.100 120.249 2.851 RESID 12 (I): HA 3.410 3.410 3.644 -0.234 RESID 12 (I): C 176.800 176.800 177.874 -1.074 RESID 12 (I): CA 67.000 67.000 65.403 1.597 RESID 12 (I): CB 37.900 37.900 37.494 0.406 RESID 12 (I): H 8.750 8.750 7.925 0.825 RESID 13 (A): N 122.600 122.600 123.072 -0.472 RESID 13 (A): HA 4.280 4.280 4.321 -0.041 RESID 13 (A): C 180.700 180.700 179.879 0.821 RESID 13 (A): CA 55.700 55.700 55.116 0.584 RESID 13 (A): CB 18.600 18.600 18.249 0.351 RESID 13 (A): H 8.430 8.430 7.987 0.443 RESID 14 (E): N 114.500 114.500 117.571 -3.071 RESID 14 (E): HA 4.190 4.190 4.102 0.088 RESID 14 (E): C 179.100 179.100 179.269 -0.169 RESID 14 (E): CA 58.400 58.400 58.559 -0.159 RESID 14 (E): CB 30.000 30.000 29.413 0.587 RESID 14 (E): H 8.290 8.290 8.021 0.269 RESID 15 (T): N 115.500 115.500 114.674 0.826 RESID 15 (T): HA 4.080 4.080 4.096 -0.016 RESID 15 (T): C 176.200 176.200 175.936 0.264 RESID 15 (T): CA 66.500 66.500 65.448 1.052 RESID 15 (T): CB 69.400 69.400 69.278 0.122 RESID 15 (T): H 8.390 8.390 8.375 0.015 RESID 16 (C): N 116.000 116.000 118.804 -2.804 RESID 16 (C): HA 4.570 4.570 4.673 -0.103 RESID 16 (C): C 173.700 173.700 174.071 -0.371 RESID 16 (C): CA 59.200 59.200 57.943 1.257 RESID 16 (C): CB 29.600 29.600 28.900 0.700 RESID 16 (C): H 8.130 8.130 7.909 0.221 RESID 17 (D): N 119.900 119.900 120.832 -0.932 RESID 17 (D): HA 4.410 4.410 4.449 -0.039 RESID 17 (D): C 174.700 174.700 174.555 0.145 RESID 17 (D): CA 55.200 55.200 55.099 0.101 RESID 17 (D): CB 38.900 38.900 39.542 -0.642 RESID 17 (D): H 7.740 7.740 7.925 -0.185 RESID 18 (I): N 119.100 119.100 120.662 -1.562 RESID 18 (I): HA 4.590 4.590 4.508 0.082 RESID 18 (I): C 179.400 179.400 174.555 4.845 RESID 18 (I): CA 57.800 57.800 57.510 0.291 RESID 18 (I): CB 42.000 42.000 39.090 2.909 RESID 18 (I): H 7.410 7.410 7.559 -0.149 RESID 19 (P): HA 4.370 4.370 4.464 -0.094 RESID 19 (P): CA 63.100 63.100 63.258 -0.158 RESID 19 (P): CB 32.100 32.100 32.465 -0.365 RESID 20 (R): N 129.100 129.100 125.882 3.218 RESID 20 (R): HA 3.860 3.860 3.880 -0.020 RESID 20 (R): C 178.500 178.500 178.545 -0.045 RESID 20 (R): CA 58.800 58.800 59.191 -0.391 RESID 20 (R): CB 29.500 29.500 29.796 -0.296 RESID 20 (R): H 9.150 9.150 8.898 0.252 RESID 21 (E): N 117.300 117.300 117.447 -0.147 RESID 21 (E): HA 4.300 4.300 4.174 0.126 RESID 21 (E): C 177.200 177.200 177.485 -0.285 RESID 21 (E): CA 58.600 58.600 58.631 -0.031 RESID 21 (E): CB 28.500 28.500 28.983 -0.483 RESID 21 (E): H 9.820 9.820 8.782 1.038 RESID 22 (T): N 110.200 110.200 110.250 -0.050 RESID 22 (T): HA 4.340 4.340 4.334 0.006 RESID 22 (T): C 173.000 173.000 174.639 -1.639 RESID 22 (T): CA 62.300 62.300 62.364 -0.064 RESID 22 (T): CB 70.000 70.000 69.606 0.394 RESID 22 (T): H 7.780 7.780 7.753 0.027 RESID 23 (I): N 122.600 122.600 126.093 -3.493 RESID 23 (I): HA 4.000 4.000 4.253 -0.253 RESID 23 (I): C 174.700 174.700 175.407 -0.707 RESID 23 (I): CA 62.600 62.600 61.257 1.343 RESID 23 (I): CB 38.500 38.500 36.552 1.948 RESID 23 (I): H 7.590 7.590 7.354 0.236 RESID 24 (T): N 118.600 118.600 119.492 -0.892 RESID 24 (T): HA 5.290 5.290 5.033 0.257 RESID 24 (T): CA 59.000 59.000 59.049 -0.049 RESID 24 (T): CB 69.800 69.800 69.655 0.145 RESID 24 (T): H 8.580 8.580 8.214 0.366 RESID 25 (P): HA 3.770 3.770 3.925 -0.155 RESID 25 (P): C 176.200 176.200 177.173 -0.973 RESID 25 (P): CA 64.900 64.900 64.628 0.272 RESID 25 (P): CB 31.800 31.800 31.406 0.394 RESID 26 (E): N 110.900 110.900 114.080 -3.180 RESID 26 (E): HA 4.170 4.170 4.360 -0.190 RESID 26 (E): C 176.900 176.900 176.535 0.365 RESID 26 (E): CA 56.300 56.300 55.884 0.416 RESID 26 (E): CB 29.500 29.500 28.767 0.733 RESID 26 (E): H 7.380 7.380 8.499 -1.119 RESID 27 (S): N 118.100 118.100 116.087 2.013 RESID 27 (S): HA 4.300 4.300 4.483 -0.183 RESID 27 (S): C 172.100 172.100 173.090 -0.990 RESID 27 (S): CA 61.000 61.000 58.728 2.272 RESID 27 (S): CB 64.200 64.200 64.027 0.173 RESID 27 (S): H 8.040 8.040 7.547 0.493 RESID 28 (H): N 128.200 128.200 126.541 1.659 RESID 28 (H): HA 4.740 4.740 4.830 -0.090 RESID 28 (H): C 178.200 178.200 176.108 2.092 RESID 28 (H): CA 56.300 56.300 56.110 0.190 RESID 28 (H): CB 32.600 32.600 31.044 1.556 RESID 28 (H): H 10.680 10.680 8.932 1.748 RESID 29 (A): N 130.100 130.100 131.426 -1.326 RESID 29 (A): HA 3.950 3.950 3.976 -0.026 RESID 29 (A): C 175.700 175.700 178.162 -2.462 RESID 29 (A): CA 55.900 55.900 55.521 0.379 RESID 29 (A): CB 18.800 18.800 18.704 0.096 RESID 29 (A): H 9.270 9.270 8.740 0.530 RESID 30 (I): N 113.300 113.300 113.790 -0.490 RESID 30 (I): HA 4.210 4.210 4.248 -0.038 RESID 30 (I): C 177.200 177.200 176.785 0.415 RESID 30 (I): CA 62.900 62.900 63.027 -0.127 RESID 30 (I): CB 39.100 39.100 38.932 0.168 RESID 30 (I): H 8.540 8.540 7.345 1.195 RESID 31 (D): N 120.600 120.600 118.815 1.785 RESID 31 (D): HA 4.180 4.180 4.671 -0.491 RESID 31 (D): CA 57.500 57.500 54.441 3.059 RESID 31 (D): CB 40.000 40.000 40.519 -0.519 RESID 31 (D): H 8.480 8.480 8.460 0.020 RESID 32 (D): N 114.200 114.200 118.473 -4.273 RESID 32 (D): HA 5.060 5.060 4.648 0.412 RESID 32 (D): C 177.500 177.500 176.867 0.633 RESID 32 (D): CA 56.000 56.000 55.099 0.901 RESID 32 (D): CB 42.200 42.200 41.879 0.321 RESID 32 (D): H 8.450 8.450 7.702 0.748 RESID 33 (L): N 114.000 114.000 120.781 -6.781 RESID 33 (L): HA 4.470 4.470 4.306 0.164 RESID 33 (L): C 177.400 177.400 178.189 -0.789 RESID 33 (L): CA 54.900 54.900 56.099 -1.199 RESID 33 (L): CB 41.200 41.200 42.734 -1.534 RESID 33 (L): H 7.230 7.230 7.842 -0.612 RESID 34 (G): N 107.000 107.000 107.481 -0.481 RESID 34 (G): C 174.500 174.500 174.305 0.195 RESID 34 (G): CA 46.900 46.900 45.515 1.385 RESID 34 (G): H 7.330 7.330 8.312 -0.982 RESID 35 (I): N 120.700 120.700 120.386 0.314 RESID 35 (I): HA 4.110 4.110 4.272 -0.162 RESID 35 (I): C 175.300 175.300 174.757 0.543 RESID 35 (I): CA 62.000 62.000 59.973 2.027 RESID 35 (I): CB 37.900 37.900 39.404 -1.504 RESID 35 (I): H 7.820 7.820 7.971 -0.151 RESID 36 (D): N 126.800 126.800 127.513 -0.713 RESID 36 (D): HA 4.840 4.840 4.590 0.250 RESID 36 (D): C 177.100 177.100 177.020 0.080 RESID 36 (D): CA 52.600 52.600 54.841 -2.241 RESID 36 (D): CB 42.500 42.500 42.300 0.200 RESID 36 (D): H 8.780 8.780 8.354 0.426 RESID 37 (S): N 114.000 114.000 116.061 -2.061 RESID 37 (S): HA 4.170 4.170 4.401 -0.231 RESID 37 (S): C 175.700 175.700 176.397 -0.697 RESID 37 (S): CA 60.700 60.700 61.691 -0.991 RESID 37 (S): CB 65.800 65.800 62.848 2.952 RESID 37 (S): H 8.750 8.750 8.486 0.264 RESID 38 (L): N 123.200 123.200 121.285 1.915 RESID 38 (L): HA 4.220 4.220 4.174 0.046 RESID 38 (L): C 180.200 180.200 179.063 1.137 RESID 38 (L): CA 57.800 57.800 58.018 -0.218 RESID 38 (L): CB 41.000 41.000 40.698 0.302 RESID 38 (L): H 8.030 8.030 8.273 -0.243 RESID 39 (D): N 121.500 121.500 119.069 2.431 RESID 39 (D): HA 4.440 4.440 4.564 -0.124 RESID 39 (D): C 179.000 179.000 178.715 0.285 RESID 39 (D): CA 57.200 57.200 57.327 -0.127 RESID 39 (D): CB 41.200 41.200 40.698 0.502 RESID 39 (D): H 8.390 8.390 7.732 0.658 RESID 40 (F): N 118.900 118.900 121.383 -2.483 RESID 40 (F): HA 4.050 4.050 4.498 -0.448 RESID 40 (F): C 177.500 177.500 176.565 0.935 RESID 40 (F): CA 61.800 61.800 60.184 1.616 RESID 40 (F): CB 38.400 38.400 39.475 -1.075 RESID 40 (F): H 8.640 8.640 8.097 0.543 RESID 41 (L): N 118.800 118.800 119.989 -1.189 RESID 41 (L): HA 3.980 3.980 3.660 0.320 RESID 41 (L): C 179.300 179.300 178.294 1.006 RESID 41 (L): CA 58.400 58.400 58.043 0.357 RESID 41 (L): CB 41.000 41.000 41.204 -0.204 RESID 41 (L): H 7.660 7.660 8.339 -0.679 RESID 42 (D): N 119.700 119.700 119.744 -0.044 RESID 42 (D): HA 4.590 4.590 4.786 -0.196 RESID 42 (D): C 179.800 179.800 178.707 1.093 RESID 42 (D): CA 57.600 57.600 57.682 -0.082 RESID 42 (D): CB 40.300 40.300 41.033 -0.733 RESID 42 (D): H 7.320 7.320 7.696 -0.376 RESID 43 (I): N 122.700 122.700 119.656 3.044 RESID 43 (I): HA 3.520 3.520 3.732 -0.212 RESID 43 (I): C 177.100 177.100 177.945 -0.845 RESID 43 (I): CA 65.200 65.200 65.047 0.152 RESID 43 (I): CB 37.900 37.900 37.923 -0.023 RESID 43 (I): H 8.090 8.090 7.870 0.220 RESID 44 (A): N 122.600 122.600 122.491 0.109 RESID 44 (A): HA 3.860 3.860 3.936 -0.076 RESID 44 (A): C 178.500 178.500 179.330 -0.830 RESID 44 (A): CA 55.700 55.700 54.599 1.101 RESID 44 (A): CB 18.300 18.300 17.750 0.550 RESID 44 (A): H 8.830 8.830 7.454 1.376 RESID 45 (F): N 117.300 117.300 119.501 -2.201 RESID 45 (F): HA 4.500 4.500 4.205 0.295 RESID 45 (F): C 178.300 178.300 177.855 0.445 RESID 45 (F): CA 60.600 60.600 60.862 -0.262 RESID 45 (F): CB 38.700 38.700 38.359 0.341 RESID 45 (F): H 8.090 8.090 8.149 -0.059 RESID 46 (A): N 121.600 121.600 122.115 -0.515 RESID 46 (A): HA 4.170 4.170 4.107 0.063 RESID 46 (A): C 181.400 181.400 179.745 1.655 RESID 46 (A): CA 55.000 55.000 55.083 -0.083 RESID 46 (A): CB 19.200 19.200 18.070 1.130 RESID 46 (A): H 7.780 7.780 7.847 -0.067 RESID 47 (I): N 122.900 122.900 119.584 3.316 RESID 47 (I): HA 3.780 3.780 3.850 -0.070 RESID 47 (I): C 177.000 177.000 177.824 -0.824 RESID 47 (I): CA 66.000 66.000 65.772 0.228 RESID 47 (I): CB 38.000 38.000 37.749 0.251 RESID 47 (I): H 8.960 8.960 7.707 1.253 RESID 48 (D): N 123.900 123.900 120.259 3.641 RESID 48 (D): HA 4.370 4.370 4.440 -0.070 RESID 48 (D): C 180.200 180.200 179.105 1.095 RESID 48 (D): CA 57.700 57.700 57.587 0.114 RESID 48 (D): CB 40.300 40.300 40.031 0.269 RESID 48 (D): H 8.950 8.950 8.401 0.549 RESID 49 (K): N 117.500 117.500 119.597 -2.097 RESID 49 (K): HA 4.020 4.020 4.089 -0.069 RESID 49 (K): C 178.800 178.800 178.953 -0.153 RESID 49 (K): CA 58.600 58.600 59.123 -0.523 RESID 49 (K): CB 32.600 32.600 32.547 0.053 RESID 49 (K): H 7.590 7.590 7.683 -0.093 RESID 50 (A): N 121.100 121.100 121.982 -0.882 RESID 50 (A): HA 4.030 4.030 4.098 -0.068 RESID 50 (A): C 179.400 179.400 179.121 0.279 RESID 50 (A): CA 54.600 54.600 54.429 0.171 RESID 50 (A): CB 19.100 19.100 18.661 0.439 RESID 50 (A): H 8.180 8.180 7.817 0.363 RESID 51 (F): N 111.600 111.600 114.768 -3.168 RESID 51 (F): HA 4.540 4.540 4.486 0.054 RESID 51 (F): C 176.200 176.200 175.885 0.315 RESID 51 (F): CA 58.400 58.400 58.505 -0.105 RESID 51 (F): CB 40.500 40.500 39.644 0.856 RESID 51 (F): H 8.620 8.620 8.153 0.467 RESID 52 (G): N 112.100 112.100 107.674 4.426 RESID 52 (G): C 174.900 174.900 174.252 0.648 RESID 52 (G): CA 47.500 47.500 45.806 1.694 RESID 52 (G): H 8.140 8.140 7.788 0.352 RESID 53 (I): N 111.000 111.000 112.717 -1.717 RESID 53 (I): HA 4.670 4.670 4.646 0.024 RESID 53 (I): C 173.500 173.500 173.254 0.246 RESID 53 (I): CA 58.600 58.600 59.160 -0.560 RESID 53 (I): CB 42.900 42.900 40.349 2.551 RESID 53 (I): H 7.520 7.520 7.869 -0.349 RESID 54 (K): N 119.600 119.600 119.672 -0.072 RESID 54 (K): HA 4.610 4.610 4.614 -0.004 RESID 54 (K): C 175.900 175.900 175.271 0.629 RESID 54 (K): CA 53.300 53.300 54.638 -1.338 RESID 54 (K): CB 33.000 33.000 34.955 -1.955 RESID 54 (K): H 7.940 7.940 8.145 -0.205 RESID 55 (L): N 130.800 130.800 126.543 4.257 RESID 55 (L): HA 3.850 3.850 4.472 -0.622 RESID 55 (L): CA 53.300 53.300 52.535 0.765 RESID 55 (L): CB 42.000 42.000 41.575 0.425 RESID 55 (L): H 10.700 10.700 8.311 2.389 RESID 56 (P): HA 4.600 4.600 3.989 0.611 RESID 56 (P): C 174.600 174.600 175.679 -1.079 RESID 56 (P): CA 61.500 61.500 62.476 -0.976 RESID 56 (P): CB 27.500 27.500 29.300 -1.800 RESID 57 (L): N 121.300 121.300 121.451 -0.151 RESID 57 (L): HA 3.410 3.410 3.722 -0.312 RESID 57 (L): C 179.100 179.100 177.977 1.123 RESID 57 (L): CA 58.200 58.200 57.837 0.364 RESID 57 (L): CB 42.100 42.100 41.726 0.374 RESID 57 (L): H 7.490 7.490 7.630 -0.140 RESID 58 (E): N 119.200 119.200 118.387 0.813 RESID 58 (E): HA 3.980 3.980 3.902 0.078 RESID 58 (E): C 178.500 178.500 178.381 0.119 RESID 58 (E): CA 59.900 59.900 59.847 0.053 RESID 58 (E): CB 28.700 28.700 28.901 -0.201 RESID 58 (E): H 8.860 8.860 8.466 0.394 RESID 59 (K): N 122.100 122.100 120.862 1.238 RESID 59 (K): HA 4.100 4.100 4.103 -0.003 RESID 59 (K): C 178.700 178.700 178.784 -0.084 RESID 59 (K): CA 58.900 58.900 59.228 -0.328 RESID 59 (K): CB 32.200 32.200 31.997 0.203 RESID 59 (K): H 7.420 7.420 7.925 -0.505 RESID 60 (W): N 120.000 120.000 118.117 1.883 RESID 60 (W): HA 4.200 4.200 4.226 -0.026 RESID 60 (W): C 178.300 178.300 179.265 -0.965 RESID 60 (W): CA 57.700 57.700 57.491 0.209 RESID 60 (W): CB 28.600 28.600 27.987 0.613 RESID 60 (W): H 8.140 8.140 7.723 0.417 RESID 61 (T): N 113.200 113.200 116.109 -2.909 RESID 61 (T): HA 3.870 3.870 4.036 -0.166 RESID 61 (T): C 176.300 176.300 176.875 -0.575 RESID 61 (T): CA 67.100 67.100 67.231 -0.131 RESID 61 (T): CB 68.900 68.900 68.566 0.334 RESID 61 (T): H 8.390 8.390 8.267 0.123 RESID 62 (Q): N 122.300 122.300 120.774 1.526 RESID 62 (Q): HA 4.040 4.040 4.148 -0.108 RESID 62 (Q): C 177.900 177.900 178.388 -0.488 RESID 62 (Q): CA 59.000 59.000 59.161 -0.161 RESID 62 (Q): CB 28.100 28.100 28.681 -0.581 RESID 62 (Q): H 7.810 7.810 7.857 -0.047 RESID 63 (E): N 119.000 119.000 120.641 -1.641 RESID 63 (E): HA 4.070 4.070 4.089 -0.019 RESID 63 (E): C 180.000 180.000 179.454 0.546 RESID 63 (E): CA 60.200 60.200 59.540 0.660 RESID 63 (E): CB 30.400 30.400 29.713 0.687 RESID 63 (E): H 8.410 8.410 8.108 0.302 RESID 64 (V): N 119.600 119.600 120.651 -1.051 RESID 64 (V): HA 4.120 4.120 4.059 0.061 RESID 64 (V): C 180.600 180.600 178.671 1.929 RESID 64 (V): CA 65.400 65.400 66.647 -1.247 RESID 64 (V): CB 31.900 31.900 31.881 0.018 RESID 64 (V): H 8.170 8.170 8.265 -0.095 RESID 65 (N): N 121.700 121.700 118.128 3.572 RESID 65 (N): HA 4.510 4.510 4.581 -0.071 RESID 65 (N): C 177.300 177.300 176.611 0.689 RESID 65 (N): CA 56.300 56.300 55.838 0.462 RESID 65 (N): CB 38.100 38.100 38.298 -0.198 RESID 65 (N): H 8.550 8.550 8.026 0.524 RESID 66 (D): N 118.000 118.000 117.993 0.007 RESID 66 (D): HA 4.770 4.770 4.754 0.016 RESID 66 (D): C 177.000 177.000 176.772 0.228 RESID 66 (D): CA 54.800 54.800 53.742 1.058 RESID 66 (D): CB 41.300 41.300 41.266 0.034 RESID 66 (D): H 8.470 8.470 7.975 0.495 RESID 67 (G): N 108.600 108.600 107.856 0.744 RESID 67 (G): C 174.800 174.800 175.790 -0.990 RESID 67 (G): CA 46.000 46.000 45.890 0.110 RESID 67 (G): H 8.100 8.100 7.710 0.390 RESID 68 (K): N 118.900 118.900 119.338 -0.438 RESID 68 (K): HA 4.310 4.310 4.202 0.108 RESID 68 (K): C 175.100 175.100 176.860 -1.760 RESID 68 (K): CA 56.400 56.400 57.147 -0.747 RESID 68 (K): CB 33.500 33.500 33.021 0.479 RESID 68 (K): H 8.400 8.400 8.094 0.306 RESID 69 (A): N 120.400 120.400 120.822 -0.422 RESID 69 (A): HA 4.630 4.630 4.739 -0.109 RESID 69 (A): C 175.900 175.900 175.635 0.265 RESID 69 (A): CA 50.500 50.500 51.042 -0.542 RESID 69 (A): CB 24.000 24.000 21.000 3.001 RESID 69 (A): H 7.490 7.490 7.626 -0.136 RESID 70 (T): N 109.700 109.700 110.569 -0.869 RESID 70 (T): HA 4.750 4.750 4.472 0.278 RESID 70 (T): C 175.600 175.600 176.115 -0.515 RESID 70 (T): CA 59.600 59.600 60.955 -1.355 RESID 70 (T): CB 70.700 70.700 70.306 0.394 RESID 70 (T): H 7.930 7.930 8.083 -0.153 RESID 71 (T): N 111.300 111.300 113.503 -2.203 RESID 71 (T): HA 4.110 4.110 4.239 -0.129 RESID 71 (T): C 177.500 177.500 176.770 0.730 RESID 71 (T): CA 65.100 65.100 65.728 -0.628 RESID 71 (T): CB 68.900 68.900 68.713 0.187 RESID 71 (T): H 9.030 9.030 8.554 0.476 RESID 72 (E): N 122.300 122.300 121.577 0.723 RESID 72 (E): HA 3.860 3.860 4.063 -0.203 RESID 72 (E): C 177.500 177.500 178.867 -1.367 RESID 72 (E): CA 59.900 59.900 59.723 0.177 RESID 72 (E): CB 29.000 29.000 29.057 -0.057 RESID 72 (E): H 8.830 8.830 8.607 0.223 RESID 73 (Q): N 116.900 116.900 116.620 0.280 RESID 73 (Q): HA 3.630 3.630 3.835 -0.205 RESID 73 (Q): C 174.000 174.000 176.701 -2.701 RESID 73 (Q): CA 58.000 58.000 58.070 -0.070 RESID 73 (Q): CB 28.600 28.600 28.606 -0.006 RESID 73 (Q): H 7.280 7.280 7.712 -0.432 RESID 74 (Y): N 112.700 112.700 112.628 0.072 RESID 74 (Y): HA 4.080 4.080 4.309 -0.229 RESID 74 (Y): C 173.900 173.900 175.288 -1.388 RESID 74 (Y): CA 56.800 56.800 56.673 0.127 RESID 74 (Y): CB 40.300 40.300 39.303 0.997 RESID 74 (Y): H 6.310 6.310 7.331 -1.021 RESID 75 (F): N 108.000 108.000 116.501 -8.501 RESID 75 (F): HA 4.660 4.660 4.416 0.244 RESID 75 (F): C 177.900 177.900 173.335 4.565 RESID 75 (F): CA 57.400 57.400 57.427 -0.027 RESID 75 (F): CB 39.700 39.700 40.188 -0.488 RESID 75 (F): H 7.760 7.760 7.932 -0.172 RESID 76 (V): N 120.700 120.700 120.805 -0.105 RESID 76 (V): HA 4.770 4.770 4.656 0.114 RESID 76 (V): C 180.000 180.000 176.846 3.154 RESID 76 (V): CA 62.900 62.900 61.267 1.633 RESID 76 (V): CB 31.200 31.200 32.425 -1.224 RESID 76 (V): H 7.010 7.010 7.808 -0.798 RESID 77 (L): N 131.600 131.600 127.557 4.043 RESID 77 (L): HA 4.030 4.030 4.049 -0.019 RESID 77 (L): C 179.000 179.000 178.776 0.224 RESID 77 (L): CA 59.100 59.100 58.667 0.433 RESID 77 (L): CB 41.000 41.000 41.278 -0.278 RESID 77 (L): H 8.860 8.860 8.735 0.125 RESID 78 (K): N 116.700 116.700 119.229 -2.529 RESID 78 (K): HA 4.210 4.210 3.926 0.284 RESID 78 (K): C 178.000 178.000 178.655 -0.655 RESID 78 (K): CA 59.100 59.100 59.259 -0.159 RESID 78 (K): CB 31.100 31.100 31.622 -0.522 RESID 78 (K): H 9.540 9.540 8.146 1.394 RESID 79 (N): N 121.500 121.500 119.118 2.382 RESID 79 (N): HA 4.650 4.650 4.474 0.176 RESID 79 (N): C 176.200 176.200 177.522 -1.322 RESID 79 (N): CA 54.600 54.600 55.248 -0.648 RESID 79 (N): CB 37.200 37.200 37.984 -0.784 RESID 79 (N): H 7.340 7.340 7.645 -0.305 RESID 80 (L): N 124.300 124.300 122.508 1.792 RESID 80 (L): HA 4.030 4.030 4.066 -0.036 RESID 80 (L): C 178.700 178.700 177.453 1.247 RESID 80 (L): CA 58.800 58.800 57.953 0.847 RESID 80 (L): CB 40.800 40.800 41.632 -0.832 RESID 80 (L): H 8.260 8.260 8.210 0.050 RESID 81 (A): N 118.100 118.100 120.450 -2.350 RESID 81 (A): HA 3.870 3.870 3.970 -0.100 RESID 81 (A): C 177.600 177.600 179.481 -1.881 RESID 81 (A): CA 55.200 55.200 55.010 0.190 RESID 81 (A): CB 17.300 17.300 17.934 -0.634 RESID 81 (A): H 8.580 8.580 8.102 0.478 RESID 82 (A): N 119.800 119.800 121.346 -1.546 RESID 82 (A): HA 4.210 4.210 4.039 0.171 RESID 82 (A): C 180.700 180.700 179.639 1.061 RESID 82 (A): CA 55.400 55.400 54.785 0.615 RESID 82 (A): CB 17.900 17.900 18.268 -0.368 RESID 82 (A): H 7.230 7.230 7.611 -0.381 RESID 83 (R): N 118.300 118.300 119.050 -0.750 RESID 83 (R): HA 4.340 4.340 4.314 0.026 RESID 83 (R): C 180.500 180.500 179.274 1.226 RESID 83 (R): CA 58.500 58.500 58.996 -0.496 RESID 83 (R): CB 31.900 31.900 30.037 1.863 RESID 83 (R): H 8.510 8.510 7.772 0.738 RESID 84 (I): N 121.300 121.300 120.229 1.071 RESID 84 (I): HA 3.380 3.380 3.550 -0.170 RESID 84 (I): C 177.300 177.300 177.189 0.111 RESID 84 (I): CA 66.200 66.200 65.577 0.623 RESID 84 (I): CB 37.700 37.700 37.561 0.139 RESID 84 (I): H 8.340 8.340 8.079 0.261 RESID 85 (D): N 120.200 120.200 119.401 0.799 RESID 85 (D): HA 4.410 4.410 4.303 0.107 RESID 85 (D): C 180.200 180.200 178.498 1.702 RESID 85 (D): CA 58.000 58.000 57.294 0.706 RESID 85 (D): CB 39.500 39.500 40.731 -1.231 RESID 85 (D): H 8.330 8.330 7.731 0.599 RESID 86 (E): N 121.100 121.100 120.082 1.018 RESID 86 (E): HA 4.120 4.120 3.895 0.225 RESID 86 (E): C 179.800 179.800 178.881 0.919 RESID 86 (E): CA 59.300 59.300 59.531 -0.231 RESID 86 (E): CB 29.500 29.500 29.729 -0.229 RESID 86 (E): H 8.060 8.060 7.843 0.217 RESID 87 (L): N 122.700 122.700 119.352 3.348 RESID 87 (L): HA 4.200 4.200 4.085 0.115 RESID 87 (L): C 180.500 180.500 179.450 1.050 RESID 87 (L): CA 58.200 58.200 57.490 0.710 RESID 87 (L): CB 42.100 42.100 41.928 0.172 RESID 87 (L): H 8.090 8.090 7.613 0.477 RESID 88 (V): N 122.800 122.800 119.160 3.640 RESID 88 (V): HA 3.540 3.540 3.651 -0.111 RESID 88 (V): C 179.200 179.200 177.914 1.286 RESID 88 (V): CA 66.800 66.800 66.448 0.352 RESID 88 (V): CB 32.300 32.300 31.650 0.650 RESID 88 (V): H 9.030 9.030 8.134 0.896 RESID 89 (A): N 122.900 122.900 122.700 0.200 RESID 89 (A): HA 4.220 4.220 4.070 0.150 RESID 89 (A): C 180.000 180.000 179.247 0.753 RESID 89 (A): CA 54.700 54.700 55.237 -0.537 RESID 89 (A): CB 18.000 18.000 18.126 -0.126 RESID 89 (A): H 8.170 8.170 7.880 0.290 RESID 90 (A): N 120.100 120.100 120.029 0.071 RESID 90 (A): HA 4.270 4.270 4.095 0.175 RESID 90 (A): C 179.200 179.200 178.702 0.498 RESID 90 (A): CA 53.900 53.900 54.655 -0.755 RESID 90 (A): CB 18.500 18.500 18.515 -0.015 RESID 90 (A): H 7.820 7.820 8.066 -0.246 RESID 91 (K): N 118.900 118.900 118.170 0.730 RESID 91 (K): HA 4.190 4.190 4.224 -0.034 RESID 91 (K): C 178.400 178.400 179.234 -0.834 RESID 91 (K): CA 58.500 58.500 58.639 -0.139 RESID 91 (K): CB 32.400 32.400 32.563 -0.163 RESID 91 (K): H 7.660 7.660 7.620 0.040 RESID 92 (G): N 107.200 107.200 107.204 -0.004 RESID 92 (G): C 174.700 174.700 175.568 -0.868 RESID 92 (G): CA 46.000 46.000 46.111 -0.111 RESID 92 (G): H 8.090 8.090 8.117 -0.027 RESID 93 (A): N 123.300 123.300 122.522 0.778 RESID 93 (A): HA 4.320 4.320 4.599 -0.279 RESID 93 (A): C 178.300 178.300 177.017 1.283 RESID 93 (A): CA 53.100 53.100 51.806 1.294 RESID 93 (A): CB 19.000 19.000 19.351 -0.351 RESID 93 (A): H 7.900 7.900 7.751 0.149 RESID 94 (L): N 119.800 119.800 116.285 3.515 RESID 94 (L): HA 4.290 4.290 3.923 0.367 RESID 94 (L): C 177.900 177.900 177.550 0.350 RESID 94 (L): CA 55.900 55.900 55.361 0.539 RESID 94 (L): CB 42.300 42.300 40.848 1.452 RESID 94 (L): H 7.940 7.940 7.268 0.672 RESID 95 (E): N 120.100 120.100 119.276 0.824 RESID 95 (E): HA 4.190 4.190 3.980 0.210 RESID 95 (E): C 176.500 176.500 176.224 0.276 RESID 95 (E): CA 56.900 56.900 57.698 -0.798 RESID 95 (E): CB 30.200 30.200 29.476 0.724 RESID 95 (E): H 8.130 8.130 8.758 -0.628 RESID 96 (H): N 119.200 119.200 117.539 1.661 RESID 96 (H): CA 56.300 56.300 55.240 1.060 RESID 96 (H): CB 30.300 30.300 29.551 0.749 RESID 96 (H): H 8.160 8.160 7.841 0.319 N HA C CA CB H RESID 3 (S): -1.116 0.006 -0.716 0.853 -0.024 0.489 RESID 4 (T): -1.183 -0.335 -0.643 1.084 -1.605 -0.022 RESID 5 (F): -0.081 -0.430 ----- 1.264 -0.382 0.965 RESID 6 (D): 0.819 -0.319 1.436 -0.887 0.426 -0.320 RESID 7 (R): -0.048 -0.010 0.564 0.686 1.290 0.386 RESID 8 (V): 0.626 -0.179 -1.057 0.184 0.176 0.274 RESID 9 (A): 2.344 -0.191 -0.710 0.447 -0.512 0.764 RESID 10 (T): -1.600 -0.208 -1.097 0.303 0.392 0.201 RESID 11 (I): 0.303 0.213 1.728 -0.202 0.980 -0.313 RESID 12 (I): 2.851 -0.234 -1.074 1.597 0.406 0.825 RESID 13 (A): -0.472 -0.041 0.821 0.584 0.351 0.443 RESID 14 (E): -3.071 0.088 -0.169 -0.159 0.587 0.269 RESID 15 (T): 0.826 -0.016 0.264 1.052 0.122 0.015 RESID 16 (C): -2.804 -0.103 -0.371 1.257 0.700 0.221 RESID 17 (D): -0.932 -0.039 0.145 0.101 -0.642 -0.185 RESID 18 (I): -1.562 0.082 4.845 0.291 2.909 -0.149 RESID 19 (P): ----- -0.094 ----- -0.158 -0.365 ----- RESID 20 (R): 3.218 -0.020 -0.045 -0.391 -0.296 0.252 RESID 21 (E): -0.147 0.126 -0.285 -0.031 -0.483 1.038 RESID 22 (T): -0.050 0.006 -1.639 -0.064 0.394 0.027 RESID 23 (I): -3.493 -0.253 -0.707 1.343 1.948 0.236 RESID 24 (T): -0.892 0.257 ----- -0.049 0.145 0.366 RESID 25 (P): ----- -0.155 -0.973 0.272 0.394 ----- RESID 26 (E): -3.180 -0.190 0.365 0.416 0.733 -1.119 RESID 27 (S): 2.013 -0.183 -0.990 2.272 0.173 0.493 RESID 28 (H): 1.659 -0.090 2.092 0.190 1.556 1.748 RESID 29 (A): -1.326 -0.026 -2.462 0.379 0.096 0.530 RESID 30 (I): -0.490 -0.038 0.415 -0.127 0.168 1.195 RESID 31 (D): 1.785 -0.491 ----- 3.059 -0.519 0.020 RESID 32 (D): -4.273 0.412 0.633 0.901 0.321 0.748 RESID 33 (L): -6.781 0.164 -0.789 -1.199 -1.534 -0.612 RESID 34 (G): -0.481 ----- 0.195 1.385 ----- -0.982 RESID 35 (I): 0.314 -0.162 0.543 2.027 -1.504 -0.151 RESID 36 (D): -0.713 0.250 0.080 -2.241 0.200 0.426 RESID 37 (S): -2.061 -0.231 -0.697 -0.991 2.952 0.264 RESID 38 (L): 1.915 0.046 1.137 -0.218 0.302 -0.243 RESID 39 (D): 2.431 -0.124 0.285 -0.127 0.502 0.658 RESID 40 (F): -2.483 -0.448 0.935 1.616 -1.075 0.543 RESID 41 (L): -1.189 0.320 1.006 0.357 -0.204 -0.679 RESID 42 (D): -0.044 -0.196 1.093 -0.082 -0.733 -0.376 RESID 43 (I): 3.044 -0.212 -0.845 0.152 -0.023 0.220 RESID 44 (A): 0.109 -0.076 -0.830 1.101 0.550 1.376 RESID 45 (F): -2.201 0.295 0.445 -0.262 0.341 -0.059 RESID 46 (A): -0.515 0.063 1.655 -0.083 1.130 -0.067 RESID 47 (I): 3.316 -0.070 -0.824 0.228 0.251 1.253 RESID 48 (D): 3.641 -0.070 1.095 0.114 0.269 0.549 RESID 49 (K): -2.097 -0.069 -0.153 -0.523 0.053 -0.093 RESID 50 (A): -0.882 -0.068 0.279 0.171 0.439 0.363 RESID 51 (F): -3.168 0.054 0.315 -0.105 0.856 0.467 RESID 52 (G): 4.426 ----- 0.648 1.694 ----- 0.352 RESID 53 (I): -1.717 0.024 0.246 -0.560 2.551 -0.349 RESID 54 (K): -0.072 -0.004 0.629 -1.338 -1.955 -0.205 RESID 55 (L): 4.257 -0.622 ----- 0.765 0.425 2.389 RESID 56 (P): ----- 0.611 -1.079 -0.976 -1.800 ----- RESID 57 (L): -0.151 -0.312 1.123 0.364 0.374 -0.140 RESID 58 (E): 0.813 0.078 0.119 0.053 -0.201 0.394 RESID 59 (K): 1.238 -0.003 -0.084 -0.328 0.203 -0.505 RESID 60 (W): 1.883 -0.026 -0.965 0.209 0.613 0.417 RESID 61 (T): -2.909 -0.166 -0.575 -0.131 0.334 0.123 RESID 62 (Q): 1.526 -0.108 -0.488 -0.161 -0.581 -0.047 RESID 63 (E): -1.641 -0.019 0.546 0.660 0.687 0.302 RESID 64 (V): -1.051 0.061 1.929 -1.247 0.018 -0.095 RESID 65 (N): 3.572 -0.071 0.689 0.462 -0.198 0.524 RESID 66 (D): 0.007 0.016 0.228 1.058 0.034 0.495 RESID 67 (G): 0.744 ----- -0.990 0.110 ----- 0.390 RESID 68 (K): -0.438 0.108 -1.760 -0.747 0.479 0.306 RESID 69 (A): -0.422 -0.109 0.265 -0.542 3.001 -0.136 RESID 70 (T): -0.869 0.278 -0.515 -1.355 0.394 -0.153 RESID 71 (T): -2.203 -0.129 0.730 -0.628 0.187 0.476 RESID 72 (E): 0.723 -0.203 -1.367 0.177 -0.057 0.223 RESID 73 (Q): 0.280 -0.205 -2.701 -0.070 -0.006 -0.432 RESID 74 (Y): 0.072 -0.229 -1.388 0.127 0.997 -1.021 RESID 75 (F): -8.501 0.244 4.565 -0.027 -0.488 -0.172 RESID 76 (V): -0.105 0.114 3.154 1.633 -1.224 -0.798 RESID 77 (L): 4.043 -0.019 0.224 0.433 -0.278 0.125 RESID 78 (K): -2.529 0.284 -0.655 -0.159 -0.522 1.394 RESID 79 (N): 2.382 0.176 -1.322 -0.648 -0.784 -0.305 RESID 80 (L): 1.792 -0.036 1.247 0.847 -0.832 0.050 RESID 81 (A): -2.350 -0.100 -1.881 0.190 -0.634 0.478 RESID 82 (A): -1.546 0.171 1.061 0.615 -0.368 -0.381 RESID 83 (R): -0.750 0.026 1.226 -0.496 1.863 0.738 RESID 84 (I): 1.071 -0.170 0.111 0.623 0.139 0.261 RESID 85 (D): 0.799 0.107 1.702 0.706 -1.231 0.599 RESID 86 (E): 1.018 0.225 0.919 -0.231 -0.229 0.217 RESID 87 (L): 3.348 0.115 1.050 0.710 0.172 0.477 RESID 88 (V): 3.640 -0.111 1.286 0.352 0.650 0.896 RESID 89 (A): 0.200 0.150 0.753 -0.537 -0.126 0.290 RESID 90 (A): 0.071 0.175 0.498 -0.755 -0.015 -0.246 RESID 91 (K): 0.730 -0.034 -0.834 -0.139 -0.163 0.040 RESID 92 (G): -0.004 ----- -0.868 -0.111 ----- -0.027 RESID 93 (A): 0.778 -0.279 1.283 1.294 -0.351 0.149 RESID 94 (L): 3.515 0.367 0.350 0.539 1.452 0.672 RESID 95 (E): 0.824 0.210 0.276 -0.798 0.724 -0.628 RESID 96 (H): 1.661 ----- ----- 1.060 0.749 0.319 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 91 Average Difference: -0.000 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 98 Average Difference: -0.002 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 1.256 ppm Count: 89 Average Difference: -0.172 +/- 1.252 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 95 Average Difference: -0.214 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 91 Average Difference: -0.184 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 91 Average Difference: -0.217 +/- 0.574 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.547 0.033 RESID 2 (T): C 174.500 174.500 174.658 -0.158 RESID 2 (T): CA 61.700 61.700 62.152 -0.452 RESID 2 (T): CB 70.400 70.400 68.766 1.634 RESID 3 (S): N 120.600 120.600 123.349 -2.749 RESID 3 (S): HA 4.770 4.770 4.638 0.132 RESID 3 (S): C 175.100 175.100 174.851 0.249 RESID 3 (S): CA 58.300 58.300 58.346 -0.046 RESID 3 (S): CB 65.000 65.000 62.684 2.316 RESID 3 (S): H 9.090 9.090 8.367 0.723 RESID 4 (T): N 120.500 120.500 120.768 -0.268 RESID 4 (T): HA 4.230 4.230 4.532 -0.302 RESID 4 (T): C 176.200 176.200 175.774 0.426 RESID 4 (T): CA 67.700 67.700 66.485 1.215 RESID 4 (T): CB 67.500 67.500 68.970 -1.470 RESID 4 (T): H 8.890 8.890 8.118 0.772 RESID 5 (F): N 121.100 121.100 121.161 -0.061 RESID 5 (F): HA 3.800 3.800 4.328 -0.528 RESID 5 (F): CA 62.700 62.700 60.320 2.380 RESID 5 (F): CB 38.700 38.700 38.543 0.157 RESID 5 (F): H 9.110 9.110 8.749 0.361 RESID 6 (D): N 119.800 119.800 119.668 0.132 RESID 6 (D): HA 3.840 3.840 4.186 -0.346 RESID 6 (D): C 179.200 179.200 178.668 0.532 RESID 6 (D): CA 57.900 57.900 58.508 -0.608 RESID 6 (D): CB 40.900 40.900 40.480 0.420 RESID 6 (D): H 8.120 8.120 8.643 -0.523 RESID 7 (R): N 119.200 119.200 119.381 -0.181 RESID 7 (R): HA 4.070 4.070 4.091 -0.021 RESID 7 (R): C 179.400 179.400 178.792 0.608 RESID 7 (R): CA 59.300 59.300 58.537 0.763 RESID 7 (R): CB 31.100 31.100 29.840 1.260 RESID 7 (R): H 8.020 8.020 7.689 0.331 RESID 8 (V): N 120.600 120.600 119.738 0.862 RESID 8 (V): HA 3.510 3.510 3.723 -0.213 RESID 8 (V): C 176.800 176.800 177.735 -0.935 RESID 8 (V): CA 67.000 67.000 66.691 0.309 RESID 8 (V): CB 31.600 31.600 31.391 0.209 RESID 8 (V): H 8.520 8.520 8.336 0.184 RESID 9 (A): N 122.800 122.800 121.185 1.615 RESID 9 (A): HA 3.670 3.670 3.849 -0.179 RESID 9 (A): C 179.000 179.000 179.537 -0.537 RESID 9 (A): CA 55.800 55.800 55.388 0.412 RESID 9 (A): CB 17.200 17.200 17.689 -0.489 RESID 9 (A): H 8.920 8.920 7.972 0.948 RESID 10 (T): N 114.300 114.300 116.212 -1.912 RESID 10 (T): HA 3.800 3.800 3.963 -0.163 RESID 10 (T): C 175.500 175.500 176.545 -1.045 RESID 10 (T): CA 67.400 67.400 67.855 -0.455 RESID 10 (T): CB 68.900 68.900 68.532 0.367 RESID 10 (T): H 7.790 7.790 7.617 0.173 RESID 11 (I): N 122.100 122.100 121.703 0.397 RESID 11 (I): HA 3.880 3.880 3.597 0.283 RESID 11 (I): C 179.700 179.700 177.783 1.917 RESID 11 (I): CA 65.500 65.500 65.817 -0.317 RESID 11 (I): CB 38.600 38.600 37.774 0.826 RESID 11 (I): H 7.760 7.760 8.118 -0.358 RESID 12 (I): N 123.100 123.100 119.401 3.699 RESID 12 (I): HA 3.410 3.410 3.679 -0.269 RESID 12 (I): C 176.800 176.800 177.794 -0.994 RESID 12 (I): CA 67.000 67.000 65.237 1.763 RESID 12 (I): CB 37.900 37.900 37.531 0.369 RESID 12 (I): H 8.750 8.750 8.027 0.723 RESID 13 (A): N 122.600 122.600 122.887 -0.287 RESID 13 (A): HA 4.280 4.280 4.328 -0.048 RESID 13 (A): C 180.700 180.700 179.623 1.077 RESID 13 (A): CA 55.700 55.700 55.142 0.558 RESID 13 (A): CB 18.600 18.600 18.406 0.194 RESID 13 (A): H 8.430 8.430 7.905 0.525 RESID 14 (E): N 114.500 114.500 115.877 -1.377 RESID 14 (E): HA 4.190 4.190 4.242 -0.052 RESID 14 (E): C 179.100 179.100 178.709 0.391 RESID 14 (E): CA 58.400 58.400 57.736 0.664 RESID 14 (E): CB 30.000 30.000 29.437 0.563 RESID 14 (E): H 8.290 8.290 8.068 0.222 RESID 15 (T): N 115.500 115.500 115.515 -0.015 RESID 15 (T): HA 4.080 4.080 4.208 -0.128 RESID 15 (T): C 176.200 176.200 175.943 0.257 RESID 15 (T): CA 66.500 66.500 65.665 0.835 RESID 15 (T): CB 69.400 69.400 69.602 -0.202 RESID 15 (T): H 8.390 8.390 8.167 0.223 RESID 16 (C): N 116.000 116.000 118.373 -2.373 RESID 16 (C): HA 4.570 4.570 4.590 -0.020 RESID 16 (C): C 173.700 173.700 173.303 0.397 RESID 16 (C): CA 59.200 59.200 59.088 0.112 RESID 16 (C): CB 29.600 29.600 28.659 0.941 RESID 16 (C): H 8.130 8.130 7.876 0.254 RESID 17 (D): N 119.900 119.900 120.072 -0.172 RESID 17 (D): HA 4.410 4.410 4.513 -0.103 RESID 17 (D): C 174.700 174.700 174.820 -0.120 RESID 17 (D): CA 55.200 55.200 55.048 0.152 RESID 17 (D): CB 38.900 38.900 40.047 -1.147 RESID 17 (D): H 7.740 7.740 7.988 -0.248 RESID 18 (I): N 119.100 119.100 118.990 0.110 RESID 18 (I): HA 4.590 4.590 4.494 0.096 RESID 18 (I): C 179.400 179.400 174.224 5.176 RESID 18 (I): CA 57.800 57.800 57.109 0.691 RESID 18 (I): CB 42.000 42.000 38.384 3.616 RESID 18 (I): H 7.410 7.410 7.430 -0.020 RESID 19 (P): HA 4.370 4.370 4.453 -0.083 RESID 19 (P): CA 63.100 63.100 63.381 -0.281 RESID 19 (P): CB 32.100 32.100 31.925 0.175 RESID 20 (R): N 129.100 129.100 126.954 2.146 RESID 20 (R): HA 3.860 3.860 3.915 -0.055 RESID 20 (R): C 178.500 178.500 178.093 0.407 RESID 20 (R): CA 58.800 58.800 59.202 -0.402 RESID 20 (R): CB 29.500 29.500 30.181 -0.681 RESID 20 (R): H 9.150 9.150 8.839 0.311 RESID 21 (E): N 117.300 117.300 116.541 0.759 RESID 21 (E): HA 4.300 4.300 4.155 0.145 RESID 21 (E): C 177.200 177.200 177.273 -0.073 RESID 21 (E): CA 58.600 58.600 58.602 -0.002 RESID 21 (E): CB 28.500 28.500 28.965 -0.465 RESID 21 (E): H 9.820 9.820 8.573 1.247 RESID 22 (T): N 110.200 110.200 108.479 1.721 RESID 22 (T): HA 4.340 4.340 4.401 -0.061 RESID 22 (T): C 173.000 173.000 175.083 -2.083 RESID 22 (T): CA 62.300 62.300 61.488 0.812 RESID 22 (T): CB 70.000 70.000 69.574 0.426 RESID 22 (T): H 7.780 7.780 7.500 0.280 RESID 23 (I): N 122.600 122.600 125.524 -2.924 RESID 23 (I): HA 4.000 4.000 4.199 -0.199 RESID 23 (I): C 174.700 174.700 175.840 -1.140 RESID 23 (I): CA 62.600 62.600 61.158 1.442 RESID 23 (I): CB 38.500 38.500 36.874 1.626 RESID 23 (I): H 7.590 7.590 7.254 0.336 RESID 24 (T): N 118.600 118.600 118.934 -0.334 RESID 24 (T): HA 5.290 5.290 4.952 0.338 RESID 24 (T): CA 59.000 59.000 58.837 0.163 RESID 24 (T): CB 69.800 69.800 69.479 0.321 RESID 24 (T): H 8.580 8.580 7.765 0.815 RESID 25 (P): HA 3.770 3.770 3.586 0.184 RESID 25 (P): C 176.200 176.200 177.922 -1.722 RESID 25 (P): CA 64.900 64.900 64.870 0.030 RESID 25 (P): CB 31.800 31.800 31.532 0.268 RESID 26 (E): N 110.900 110.900 115.734 -4.834 RESID 26 (E): HA 4.170 4.170 4.253 -0.083 RESID 26 (E): C 176.900 176.900 176.083 0.817 RESID 26 (E): CA 56.300 56.300 55.800 0.500 RESID 26 (E): CB 29.500 29.500 29.039 0.461 RESID 26 (E): H 7.380 7.380 8.492 -1.112 RESID 27 (S): N 118.100 118.100 115.694 2.406 RESID 27 (S): HA 4.300 4.300 4.421 -0.121 RESID 27 (S): C 172.100 172.100 173.671 -1.571 RESID 27 (S): CA 61.000 61.000 58.089 2.911 RESID 27 (S): CB 64.200 64.200 64.173 0.027 RESID 27 (S): H 8.040 8.040 7.281 0.759 RESID 28 (H): N 128.200 128.200 126.867 1.333 RESID 28 (H): HA 4.740 4.740 4.869 -0.129 RESID 28 (H): C 178.200 178.200 175.985 2.215 RESID 28 (H): CA 56.300 56.300 56.456 -0.156 RESID 28 (H): CB 32.600 32.600 31.370 1.230 RESID 28 (H): H 10.680 10.680 8.808 1.872 RESID 29 (A): N 130.100 130.100 131.245 -1.145 RESID 29 (A): HA 3.950 3.950 4.036 -0.086 RESID 29 (A): C 175.700 175.700 178.325 -2.625 RESID 29 (A): CA 55.900 55.900 55.520 0.380 RESID 29 (A): CB 18.800 18.800 19.032 -0.233 RESID 29 (A): H 9.270 9.270 8.661 0.609 RESID 30 (I): N 113.300 113.300 115.962 -2.662 RESID 30 (I): HA 4.210 4.210 4.357 -0.147 RESID 30 (I): C 177.200 177.200 177.790 -0.590 RESID 30 (I): CA 62.900 62.900 63.633 -0.733 RESID 30 (I): CB 39.100 39.100 38.545 0.555 RESID 30 (I): H 8.540 8.540 7.609 0.931 RESID 31 (D): N 120.600 120.600 120.240 0.360 RESID 31 (D): HA 4.180 4.180 4.402 -0.222 RESID 31 (D): CA 57.500 57.500 57.477 0.023 RESID 31 (D): CB 40.000 40.000 40.722 -0.722 RESID 31 (D): H 8.480 8.480 8.354 0.126 RESID 32 (D): N 114.200 114.200 119.421 -5.221 RESID 32 (D): HA 5.060 5.060 4.594 0.466 RESID 32 (D): C 177.500 177.500 178.349 -0.849 RESID 32 (D): CA 56.000 56.000 56.064 -0.064 RESID 32 (D): CB 42.200 42.200 41.624 0.576 RESID 32 (D): H 8.450 8.450 7.975 0.475 RESID 33 (L): N 114.000 114.000 119.325 -5.325 RESID 33 (L): HA 4.470 4.470 4.294 0.176 RESID 33 (L): C 177.400 177.400 177.698 -0.298 RESID 33 (L): CA 54.900 54.900 56.039 -1.139 RESID 33 (L): CB 41.200 41.200 42.447 -1.247 RESID 33 (L): H 7.230 7.230 7.802 -0.572 RESID 34 (G): N 107.000 107.000 107.221 -0.221 RESID 34 (G): C 174.500 174.500 174.146 0.354 RESID 34 (G): CA 46.900 46.900 45.331 1.569 RESID 34 (G): H 7.330 7.330 7.943 -0.613 RESID 35 (I): N 120.700 120.700 120.810 -0.110 RESID 35 (I): HA 4.110 4.110 4.259 -0.149 RESID 35 (I): C 175.300 175.300 175.176 0.124 RESID 35 (I): CA 62.000 62.000 60.227 1.773 RESID 35 (I): CB 37.900 37.900 39.399 -1.499 RESID 35 (I): H 7.820 7.820 7.924 -0.104 RESID 36 (D): N 126.800 126.800 127.792 -0.992 RESID 36 (D): HA 4.840 4.840 4.635 0.205 RESID 36 (D): C 177.100 177.100 177.227 -0.127 RESID 36 (D): CA 52.600 52.600 54.848 -2.248 RESID 36 (D): CB 42.500 42.500 42.195 0.305 RESID 36 (D): H 8.780 8.780 8.129 0.651 RESID 37 (S): N 114.000 114.000 115.999 -1.999 RESID 37 (S): HA 4.170 4.170 4.219 -0.049 RESID 37 (S): C 175.700 175.700 176.841 -1.141 RESID 37 (S): CA 60.700 60.700 61.737 -1.037 RESID 37 (S): CB 65.800 65.800 62.585 3.215 RESID 37 (S): H 8.750 8.750 8.501 0.249 RESID 38 (L): N 123.200 123.200 120.852 2.348 RESID 38 (L): HA 4.220 4.220 4.077 0.142 RESID 38 (L): C 180.200 180.200 179.125 1.075 RESID 38 (L): CA 57.800 57.800 57.818 -0.018 RESID 38 (L): CB 41.000 41.000 41.346 -0.346 RESID 38 (L): H 8.030 8.030 8.233 -0.203 RESID 39 (D): N 121.500 121.500 118.424 3.076 RESID 39 (D): HA 4.440 4.440 4.505 -0.065 RESID 39 (D): C 179.000 179.000 178.613 0.387 RESID 39 (D): CA 57.200 57.200 57.552 -0.352 RESID 39 (D): CB 41.200 41.200 40.745 0.455 RESID 39 (D): H 8.390 8.390 7.642 0.748 RESID 40 (F): N 118.900 118.900 121.052 -2.152 RESID 40 (F): HA 4.050 4.050 4.316 -0.266 RESID 40 (F): C 177.500 177.500 176.702 0.798 RESID 40 (F): CA 61.800 61.800 60.397 1.403 RESID 40 (F): CB 38.400 38.400 39.310 -0.910 RESID 40 (F): H 8.640 8.640 8.094 0.546 RESID 41 (L): N 118.800 118.800 120.598 -1.798 RESID 41 (L): HA 3.980 3.980 3.697 0.283 RESID 41 (L): C 179.300 179.300 178.486 0.814 RESID 41 (L): CA 58.400 58.400 58.771 -0.371 RESID 41 (L): CB 41.000 41.000 41.103 -0.103 RESID 41 (L): H 7.660 7.660 8.204 -0.544 RESID 42 (D): N 119.700 119.700 119.336 0.364 RESID 42 (D): HA 4.590 4.590 4.566 0.024 RESID 42 (D): C 179.800 179.800 178.926 0.874 RESID 42 (D): CA 57.600 57.600 58.230 -0.630 RESID 42 (D): CB 40.300 40.300 40.418 -0.118 RESID 42 (D): H 7.320 7.320 7.926 -0.606 RESID 43 (I): N 122.700 122.700 120.127 2.573 RESID 43 (I): HA 3.520 3.520 3.744 -0.224 RESID 43 (I): C 177.100 177.100 177.800 -0.700 RESID 43 (I): CA 65.200 65.200 64.998 0.202 RESID 43 (I): CB 37.900 37.900 37.850 0.050 RESID 43 (I): H 8.090 8.090 7.501 0.589 RESID 44 (A): N 122.600 122.600 122.416 0.184 RESID 44 (A): HA 3.860 3.860 3.949 -0.089 RESID 44 (A): C 178.500 178.500 179.629 -1.129 RESID 44 (A): CA 55.700 55.700 54.688 1.012 RESID 44 (A): CB 18.300 18.300 17.736 0.564 RESID 44 (A): H 8.830 8.830 7.565 1.265 RESID 45 (F): N 117.300 117.300 119.036 -1.736 RESID 45 (F): HA 4.500 4.500 4.080 0.420 RESID 45 (F): C 178.300 178.300 177.663 0.637 RESID 45 (F): CA 60.600 60.600 61.616 -1.016 RESID 45 (F): CB 38.700 38.700 38.474 0.226 RESID 45 (F): H 8.090 8.090 8.274 -0.184 RESID 46 (A): N 121.600 121.600 122.732 -1.132 RESID 46 (A): HA 4.170 4.170 4.083 0.087 RESID 46 (A): C 181.400 181.400 179.931 1.469 RESID 46 (A): CA 55.000 55.000 55.130 -0.130 RESID 46 (A): CB 19.200 19.200 18.064 1.136 RESID 46 (A): H 7.780 7.780 7.920 -0.140 RESID 47 (I): N 122.900 122.900 118.958 3.942 RESID 47 (I): HA 3.780 3.780 3.794 -0.014 RESID 47 (I): C 177.000 177.000 177.486 -0.486 RESID 47 (I): CA 66.000 66.000 65.808 0.192 RESID 47 (I): CB 38.000 38.000 37.690 0.310 RESID 47 (I): H 8.960 8.960 7.998 0.962 RESID 48 (D): N 123.900 123.900 120.566 3.334 RESID 48 (D): HA 4.370 4.370 4.246 0.124 RESID 48 (D): C 180.200 180.200 178.602 1.598 RESID 48 (D): CA 57.700 57.700 58.146 -0.446 RESID 48 (D): CB 40.300 40.300 40.929 -0.629 RESID 48 (D): H 8.950 8.950 8.115 0.835 RESID 49 (K): N 117.500 117.500 118.025 -0.525 RESID 49 (K): HA 4.020 4.020 4.112 -0.092 RESID 49 (K): C 178.800 178.800 179.358 -0.558 RESID 49 (K): CA 58.600 58.600 58.739 -0.139 RESID 49 (K): CB 32.600 32.600 32.510 0.090 RESID 49 (K): H 7.590 7.590 7.908 -0.318 RESID 50 (A): N 121.100 121.100 122.724 -1.624 RESID 50 (A): HA 4.030 4.030 4.095 -0.065 RESID 50 (A): C 179.400 179.400 178.993 0.407 RESID 50 (A): CA 54.600 54.600 54.502 0.098 RESID 50 (A): CB 19.100 19.100 18.562 0.538 RESID 50 (A): H 8.180 8.180 7.603 0.577 RESID 51 (F): N 111.600 111.600 114.447 -2.847 RESID 51 (F): HA 4.540 4.540 4.496 0.044 RESID 51 (F): C 176.200 176.200 175.740 0.460 RESID 51 (F): CA 58.400 58.400 58.609 -0.209 RESID 51 (F): CB 40.500 40.500 39.415 1.085 RESID 51 (F): H 8.620 8.620 8.113 0.507 RESID 52 (G): N 112.100 112.100 107.427 4.673 RESID 52 (G): C 174.900 174.900 174.584 0.316 RESID 52 (G): CA 47.500 47.500 45.833 1.667 RESID 52 (G): H 8.140 8.140 7.584 0.556 RESID 53 (I): N 111.000 111.000 114.514 -3.514 RESID 53 (I): HA 4.670 4.670 4.465 0.205 RESID 53 (I): C 173.500 173.500 174.114 -0.614 RESID 53 (I): CA 58.600 58.600 58.947 -0.346 RESID 53 (I): CB 42.900 42.900 39.755 3.145 RESID 53 (I): H 7.520 7.520 7.510 0.010 RESID 54 (K): N 119.600 119.600 122.684 -3.084 RESID 54 (K): HA 4.610 4.610 4.658 -0.048 RESID 54 (K): C 175.900 175.900 176.169 -0.269 RESID 54 (K): CA 53.300 53.300 54.608 -1.308 RESID 54 (K): CB 33.000 33.000 32.480 0.520 RESID 54 (K): H 7.940 7.940 8.242 -0.302 RESID 55 (L): N 130.800 130.800 128.566 2.234 RESID 55 (L): HA 3.850 3.850 4.372 -0.522 RESID 55 (L): CA 53.300 53.300 52.669 0.631 RESID 55 (L): CB 42.000 42.000 41.899 0.101 RESID 55 (L): H 10.700 10.700 8.455 2.245 RESID 56 (P): HA 4.600 4.600 4.220 0.380 RESID 56 (P): C 174.600 174.600 175.589 -0.989 RESID 56 (P): CA 61.500 61.500 61.763 -0.263 RESID 56 (P): CB 27.500 27.500 29.973 -2.473 RESID 57 (L): N 121.300 121.300 122.380 -1.080 RESID 57 (L): HA 3.410 3.410 3.882 -0.472 RESID 57 (L): C 179.100 179.100 177.978 1.122 RESID 57 (L): CA 58.200 58.200 58.009 0.191 RESID 57 (L): CB 42.100 42.100 41.733 0.367 RESID 57 (L): H 7.490 7.490 7.618 -0.128 RESID 58 (E): N 119.200 119.200 118.065 1.135 RESID 58 (E): HA 3.980 3.980 3.957 0.023 RESID 58 (E): C 178.500 178.500 178.715 -0.215 RESID 58 (E): CA 59.900 59.900 59.539 0.361 RESID 58 (E): CB 28.700 28.700 29.003 -0.303 RESID 58 (E): H 8.860 8.860 8.519 0.341 RESID 59 (K): N 122.100 122.100 121.004 1.096 RESID 59 (K): HA 4.100 4.100 4.030 0.070 RESID 59 (K): C 178.700 178.700 178.799 -0.099 RESID 59 (K): CA 58.900 58.900 59.222 -0.322 RESID 59 (K): CB 32.200 32.200 31.959 0.241 RESID 59 (K): H 7.420 7.420 7.894 -0.474 RESID 60 (W): N 120.000 120.000 118.406 1.594 RESID 60 (W): HA 4.200 4.200 4.698 -0.498 RESID 60 (W): C 178.300 178.300 179.290 -0.990 RESID 60 (W): CA 57.700 57.700 57.980 -0.280 RESID 60 (W): CB 28.600 28.600 28.039 0.561 RESID 60 (W): H 8.140 8.140 7.813 0.327 RESID 61 (T): N 113.200 113.200 116.631 -3.431 RESID 61 (T): HA 3.870 3.870 4.085 -0.215 RESID 61 (T): C 176.300 176.300 176.624 -0.324 RESID 61 (T): CA 67.100 67.100 67.302 -0.202 RESID 61 (T): CB 68.900 68.900 68.531 0.369 RESID 61 (T): H 8.390 8.390 8.146 0.244 RESID 62 (Q): N 122.300 122.300 120.088 2.212 RESID 62 (Q): HA 4.040 4.040 4.139 -0.099 RESID 62 (Q): C 177.900 177.900 178.650 -0.750 RESID 62 (Q): CA 59.000 59.000 58.776 0.224 RESID 62 (Q): CB 28.100 28.100 28.075 0.025 RESID 62 (Q): H 7.810 7.810 7.797 0.013 RESID 63 (E): N 119.000 119.000 120.368 -1.368 RESID 63 (E): HA 4.070 4.070 4.127 -0.057 RESID 63 (E): C 180.000 180.000 179.556 0.444 RESID 63 (E): CA 60.200 60.200 59.322 0.878 RESID 63 (E): CB 30.400 30.400 29.742 0.658 RESID 63 (E): H 8.410 8.410 7.808 0.602 RESID 64 (V): N 119.600 119.600 121.177 -1.577 RESID 64 (V): HA 4.120 4.120 4.038 0.082 RESID 64 (V): C 180.600 180.600 178.082 2.518 RESID 64 (V): CA 65.400 65.400 66.341 -0.941 RESID 64 (V): CB 31.900 31.900 31.980 -0.080 RESID 64 (V): H 8.170 8.170 8.230 -0.060 RESID 65 (N): N 121.700 121.700 117.001 4.699 RESID 65 (N): HA 4.510 4.510 4.485 0.025 RESID 65 (N): C 177.300 177.300 177.119 0.181 RESID 65 (N): CA 56.300 56.300 55.694 0.606 RESID 65 (N): CB 38.100 38.100 38.157 -0.057 RESID 65 (N): H 8.550 8.550 8.021 0.529 RESID 66 (D): N 118.000 118.000 117.908 0.092 RESID 66 (D): HA 4.770 4.770 4.643 0.127 RESID 66 (D): C 177.000 177.000 177.347 -0.347 RESID 66 (D): CA 54.800 54.800 54.713 0.087 RESID 66 (D): CB 41.300 41.300 41.975 -0.675 RESID 66 (D): H 8.470 8.470 7.851 0.619 RESID 67 (G): N 108.600 108.600 108.365 0.235 RESID 67 (G): C 174.800 174.800 175.565 -0.765 RESID 67 (G): CA 46.000 46.000 45.149 0.851 RESID 67 (G): H 8.100 8.100 7.841 0.259 RESID 68 (K): N 118.900 118.900 119.346 -0.446 RESID 68 (K): HA 4.310 4.310 4.167 0.143 RESID 68 (K): C 175.100 175.100 175.880 -0.780 RESID 68 (K): CA 56.400 56.400 57.736 -1.336 RESID 68 (K): CB 33.500 33.500 32.755 0.745 RESID 68 (K): H 8.400 8.400 7.988 0.412 RESID 69 (A): N 120.400 120.400 121.305 -0.905 RESID 69 (A): HA 4.630 4.630 4.539 0.091 RESID 69 (A): C 175.900 175.900 175.848 0.052 RESID 69 (A): CA 50.500 50.500 50.741 -0.241 RESID 69 (A): CB 24.000 24.000 21.649 2.351 RESID 69 (A): H 7.490 7.490 7.536 -0.046 RESID 70 (T): N 109.700 109.700 120.476 -10.776 RESID 70 (T): HA 4.750 4.750 4.201 0.549 RESID 70 (T): C 175.600 175.600 175.574 0.026 RESID 70 (T): CA 59.600 59.600 62.240 -2.640 RESID 70 (T): CB 70.700 70.700 69.805 0.895 RESID 70 (T): H 7.930 7.930 8.361 -0.431 RESID 71 (T): N 111.300 111.300 117.627 -6.327 RESID 71 (T): HA 4.110 4.110 4.080 0.030 RESID 71 (T): C 177.500 177.500 176.439 1.061 RESID 71 (T): CA 65.100 65.100 66.007 -0.907 RESID 71 (T): CB 68.900 68.900 68.897 0.003 RESID 71 (T): H 9.030 9.030 8.641 0.389 RESID 72 (E): N 122.300 122.300 122.129 0.171 RESID 72 (E): HA 3.860 3.860 4.137 -0.277 RESID 72 (E): C 177.500 177.500 178.847 -1.347 RESID 72 (E): CA 59.900 59.900 59.493 0.407 RESID 72 (E): CB 29.000 29.000 28.460 0.540 RESID 72 (E): H 8.830 8.830 8.728 0.102 RESID 73 (Q): N 116.900 116.900 117.921 -1.021 RESID 73 (Q): HA 3.630 3.630 3.870 -0.240 RESID 73 (Q): C 174.000 174.000 176.337 -2.337 RESID 73 (Q): CA 58.000 58.000 58.257 -0.257 RESID 73 (Q): CB 28.600 28.600 28.077 0.523 RESID 73 (Q): H 7.280 7.280 8.298 -1.018 RESID 74 (Y): N 112.700 112.700 113.601 -0.901 RESID 74 (Y): HA 4.080 4.080 4.133 -0.053 RESID 74 (Y): C 173.900 173.900 176.241 -2.341 RESID 74 (Y): CA 56.800 56.800 57.388 -0.588 RESID 74 (Y): CB 40.300 40.300 39.389 0.911 RESID 74 (Y): H 6.310 6.310 7.290 -0.980 RESID 75 (F): N 108.000 108.000 116.350 -8.350 RESID 75 (F): HA 4.660 4.660 4.359 0.301 RESID 75 (F): C 177.900 177.900 174.668 3.232 RESID 75 (F): CA 57.400 57.400 57.848 -0.448 RESID 75 (F): CB 39.700 39.700 39.279 0.421 RESID 75 (F): H 7.760 7.760 7.872 -0.112 RESID 76 (V): N 120.700 120.700 121.193 -0.493 RESID 76 (V): HA 4.770 4.770 4.530 0.240 RESID 76 (V): C 180.000 180.000 177.068 2.932 RESID 76 (V): CA 62.900 62.900 62.115 0.785 RESID 76 (V): CB 31.200 31.200 31.665 -0.465 RESID 76 (V): H 7.010 7.010 7.626 -0.616 RESID 77 (L): N 131.600 131.600 129.100 2.500 RESID 77 (L): HA 4.030 4.030 4.060 -0.030 RESID 77 (L): C 179.000 179.000 179.130 -0.130 RESID 77 (L): CA 59.100 59.100 58.740 0.360 RESID 77 (L): CB 41.000 41.000 41.137 -0.137 RESID 77 (L): H 8.860 8.860 8.920 -0.060 RESID 78 (K): N 116.700 116.700 118.570 -1.870 RESID 78 (K): HA 4.210 4.210 3.943 0.267 RESID 78 (K): C 178.000 178.000 178.736 -0.736 RESID 78 (K): CA 59.100 59.100 59.039 0.061 RESID 78 (K): CB 31.100 31.100 31.651 -0.551 RESID 78 (K): H 9.540 9.540 8.299 1.241 RESID 79 (N): N 121.500 121.500 119.780 1.720 RESID 79 (N): HA 4.650 4.650 4.449 0.201 RESID 79 (N): C 176.200 176.200 177.323 -1.123 RESID 79 (N): CA 54.600 54.600 55.553 -0.953 RESID 79 (N): CB 37.200 37.200 37.864 -0.663 RESID 79 (N): H 7.340 7.340 7.656 -0.316 RESID 80 (L): N 124.300 124.300 122.160 2.140 RESID 80 (L): HA 4.030 4.030 4.022 0.008 RESID 80 (L): C 178.700 178.700 178.051 0.649 RESID 80 (L): CA 58.800 58.800 58.194 0.606 RESID 80 (L): CB 40.800 40.800 41.681 -0.881 RESID 80 (L): H 8.260 8.260 8.483 -0.223 RESID 81 (A): N 118.100 118.100 119.903 -1.803 RESID 81 (A): HA 3.870 3.870 3.910 -0.040 RESID 81 (A): C 177.600 177.600 178.964 -1.364 RESID 81 (A): CA 55.200 55.200 54.813 0.387 RESID 81 (A): CB 17.300 17.300 17.947 -0.647 RESID 81 (A): H 8.580 8.580 7.823 0.757 RESID 82 (A): N 119.800 119.800 122.285 -2.485 RESID 82 (A): HA 4.210 4.210 3.935 0.275 RESID 82 (A): C 180.700 180.700 179.409 1.291 RESID 82 (A): CA 55.400 55.400 54.733 0.667 RESID 82 (A): CB 17.900 17.900 18.402 -0.502 RESID 82 (A): H 7.230 7.230 7.593 -0.363 RESID 83 (R): N 118.300 118.300 119.259 -0.959 RESID 83 (R): HA 4.340 4.340 4.007 0.333 RESID 83 (R): C 180.500 180.500 178.917 1.583 RESID 83 (R): CA 58.500 58.500 58.955 -0.455 RESID 83 (R): CB 31.900 31.900 29.826 2.074 RESID 83 (R): H 8.510 8.510 7.800 0.710 RESID 84 (I): N 121.300 121.300 120.395 0.905 RESID 84 (I): HA 3.380 3.380 3.499 -0.119 RESID 84 (I): C 177.300 177.300 177.584 -0.284 RESID 84 (I): CA 66.200 66.200 65.559 0.641 RESID 84 (I): CB 37.700 37.700 37.231 0.469 RESID 84 (I): H 8.340 8.340 7.915 0.425 RESID 85 (D): N 120.200 120.200 119.903 0.297 RESID 85 (D): HA 4.410 4.410 4.249 0.161 RESID 85 (D): C 180.200 180.200 178.656 1.544 RESID 85 (D): CA 58.000 58.000 57.586 0.414 RESID 85 (D): CB 39.500 39.500 40.845 -1.345 RESID 85 (D): H 8.330 8.330 7.781 0.549 RESID 86 (E): N 121.100 121.100 119.582 1.518 RESID 86 (E): HA 4.120 4.120 4.112 0.008 RESID 86 (E): C 179.800 179.800 179.486 0.314 RESID 86 (E): CA 59.300 59.300 59.029 0.271 RESID 86 (E): CB 29.500 29.500 29.514 -0.014 RESID 86 (E): H 8.060 8.060 8.218 -0.158 RESID 87 (L): N 122.700 122.700 119.283 3.417 RESID 87 (L): HA 4.200 4.200 4.233 -0.033 RESID 87 (L): C 180.500 180.500 179.166 1.334 RESID 87 (L): CA 58.200 58.200 56.926 1.274 RESID 87 (L): CB 42.100 42.100 41.973 0.127 RESID 87 (L): H 8.090 8.090 7.956 0.134 RESID 88 (V): N 122.800 122.800 120.883 1.917 RESID 88 (V): HA 3.540 3.540 3.666 -0.126 RESID 88 (V): C 179.200 179.200 177.709 1.491 RESID 88 (V): CA 66.800 66.800 66.819 -0.019 RESID 88 (V): CB 32.300 32.300 31.327 0.973 RESID 88 (V): H 9.030 9.030 7.975 1.055 RESID 89 (A): N 122.900 122.900 121.367 1.533 RESID 89 (A): HA 4.220 4.220 4.080 0.140 RESID 89 (A): C 180.000 180.000 179.439 0.561 RESID 89 (A): CA 54.700 54.700 55.259 -0.559 RESID 89 (A): CB 18.000 18.000 18.025 -0.025 RESID 89 (A): H 8.170 8.170 7.933 0.237 RESID 90 (A): N 120.100 120.100 120.674 -0.574 RESID 90 (A): HA 4.270 4.270 4.088 0.182 RESID 90 (A): C 179.200 179.200 179.020 0.180 RESID 90 (A): CA 53.900 53.900 54.638 -0.738 RESID 90 (A): CB 18.500 18.500 18.393 0.107 RESID 90 (A): H 7.820 7.820 7.897 -0.077 RESID 91 (K): N 118.900 118.900 118.661 0.239 RESID 91 (K): HA 4.190 4.190 4.253 -0.063 RESID 91 (K): C 178.400 178.400 178.135 0.265 RESID 91 (K): CA 58.500 58.500 57.593 0.907 RESID 91 (K): CB 32.400 32.400 33.208 -0.808 RESID 91 (K): H 7.660 7.660 7.853 -0.193 RESID 92 (G): N 107.200 107.200 105.680 1.520 RESID 92 (G): C 174.700 174.700 174.950 -0.250 RESID 92 (G): CA 46.000 46.000 45.299 0.701 RESID 92 (G): H 8.090 8.090 7.820 0.270 RESID 93 (A): N 123.300 123.300 124.774 -1.474 RESID 93 (A): HA 4.320 4.320 4.461 -0.141 RESID 93 (A): C 178.300 178.300 178.028 0.272 RESID 93 (A): CA 53.100 53.100 52.855 0.245 RESID 93 (A): CB 19.000 19.000 19.752 -0.752 RESID 93 (A): H 7.900 7.900 7.706 0.194 RESID 94 (L): N 119.800 119.800 121.186 -1.386 RESID 94 (L): HA 4.290 4.290 4.323 -0.033 RESID 94 (L): C 177.900 177.900 176.623 1.277 RESID 94 (L): CA 55.900 55.900 55.377 0.523 RESID 94 (L): CB 42.300 42.300 40.850 1.450 RESID 94 (L): H 7.940 7.940 7.982 -0.042 RESID 95 (E): N 120.100 120.100 122.007 -1.907 RESID 95 (E): HA 4.190 4.190 4.419 -0.229 RESID 95 (E): C 176.500 176.500 175.795 0.705 RESID 95 (E): CA 56.900 56.900 55.721 1.179 RESID 95 (E): CB 30.200 30.200 29.781 0.419 RESID 95 (E): H 8.130 8.130 8.672 -0.542 RESID 96 (H): N 119.200 119.200 121.121 -1.921 RESID 96 (H): CA 56.300 56.300 56.702 -0.402 RESID 96 (H): CB 30.300 30.300 28.956 1.344 RESID 96 (H): H 8.160 8.160 8.430 -0.270 N HA C CA CB H RESID 3 (S): -2.749 0.132 0.249 -0.046 2.316 0.723 RESID 4 (T): -0.268 -0.302 0.426 1.215 -1.470 0.772 RESID 5 (F): -0.061 -0.528 ----- 2.380 0.157 0.361 RESID 6 (D): 0.132 -0.346 0.532 -0.608 0.420 -0.523 RESID 7 (R): -0.181 -0.021 0.608 0.763 1.260 0.331 RESID 8 (V): 0.862 -0.213 -0.935 0.309 0.209 0.184 RESID 9 (A): 1.615 -0.179 -0.537 0.412 -0.489 0.948 RESID 10 (T): -1.912 -0.163 -1.045 -0.455 0.367 0.173 RESID 11 (I): 0.397 0.283 1.917 -0.317 0.826 -0.358 RESID 12 (I): 3.699 -0.269 -0.994 1.763 0.369 0.723 RESID 13 (A): -0.287 -0.048 1.077 0.558 0.194 0.525 RESID 14 (E): -1.377 -0.052 0.391 0.664 0.563 0.222 RESID 15 (T): -0.015 -0.128 0.257 0.835 -0.202 0.223 RESID 16 (C): -2.373 -0.020 0.397 0.112 0.941 0.254 RESID 17 (D): -0.172 -0.103 -0.120 0.152 -1.147 -0.248 RESID 18 (I): 0.110 0.096 5.176 0.691 3.616 -0.020 RESID 19 (P): ----- -0.083 ----- -0.281 0.175 ----- RESID 20 (R): 2.146 -0.055 0.407 -0.402 -0.681 0.311 RESID 21 (E): 0.759 0.145 -0.073 -0.002 -0.465 1.247 RESID 22 (T): 1.721 -0.061 -2.083 0.812 0.426 0.280 RESID 23 (I): -2.924 -0.199 -1.140 1.442 1.626 0.336 RESID 24 (T): -0.334 0.338 ----- 0.163 0.321 0.815 RESID 25 (P): ----- 0.184 -1.722 0.030 0.268 ----- RESID 26 (E): -4.834 -0.083 0.817 0.500 0.461 -1.112 RESID 27 (S): 2.406 -0.121 -1.571 2.911 0.027 0.759 RESID 28 (H): 1.333 -0.129 2.215 -0.156 1.230 1.872 RESID 29 (A): -1.145 -0.086 -2.625 0.380 -0.233 0.609 RESID 30 (I): -2.662 -0.147 -0.590 -0.733 0.555 0.931 RESID 31 (D): 0.360 -0.222 ----- 0.023 -0.722 0.126 RESID 32 (D): -5.221 0.466 -0.849 -0.064 0.576 0.475 RESID 33 (L): -5.325 0.176 -0.298 -1.139 -1.247 -0.572 RESID 34 (G): -0.221 ----- 0.354 1.569 ----- -0.613 RESID 35 (I): -0.110 -0.149 0.124 1.773 -1.499 -0.104 RESID 36 (D): -0.992 0.205 -0.127 -2.248 0.305 0.651 RESID 37 (S): -1.999 -0.049 -1.141 -1.037 3.215 0.249 RESID 38 (L): 2.348 0.142 1.075 -0.018 -0.346 -0.203 RESID 39 (D): 3.076 -0.065 0.387 -0.352 0.455 0.748 RESID 40 (F): -2.152 -0.266 0.798 1.403 -0.910 0.546 RESID 41 (L): -1.798 0.283 0.814 -0.371 -0.103 -0.544 RESID 42 (D): 0.364 0.024 0.874 -0.630 -0.118 -0.606 RESID 43 (I): 2.573 -0.224 -0.700 0.202 0.050 0.589 RESID 44 (A): 0.184 -0.089 -1.129 1.012 0.564 1.265 RESID 45 (F): -1.736 0.420 0.637 -1.016 0.226 -0.184 RESID 46 (A): -1.132 0.087 1.469 -0.130 1.136 -0.140 RESID 47 (I): 3.942 -0.014 -0.486 0.192 0.310 0.962 RESID 48 (D): 3.334 0.124 1.598 -0.446 -0.629 0.835 RESID 49 (K): -0.525 -0.092 -0.558 -0.139 0.090 -0.318 RESID 50 (A): -1.624 -0.065 0.407 0.098 0.538 0.577 RESID 51 (F): -2.847 0.044 0.460 -0.209 1.085 0.507 RESID 52 (G): 4.673 ----- 0.316 1.667 ----- 0.556 RESID 53 (I): -3.514 0.205 -0.614 -0.346 3.145 0.010 RESID 54 (K): -3.084 -0.048 -0.269 -1.308 0.520 -0.302 RESID 55 (L): 2.234 -0.522 ----- 0.631 0.101 2.245 RESID 56 (P): ----- 0.380 -0.989 -0.263 -2.473 ----- RESID 57 (L): -1.080 -0.472 1.122 0.191 0.367 -0.128 RESID 58 (E): 1.135 0.023 -0.215 0.361 -0.303 0.341 RESID 59 (K): 1.096 0.070 -0.099 -0.322 0.241 -0.474 RESID 60 (W): 1.594 -0.498 -0.990 -0.280 0.561 0.327 RESID 61 (T): -3.431 -0.215 -0.324 -0.202 0.369 0.244 RESID 62 (Q): 2.212 -0.099 -0.750 0.224 0.025 0.013 RESID 63 (E): -1.368 -0.057 0.444 0.878 0.658 0.602 RESID 64 (V): -1.577 0.082 2.518 -0.941 -0.080 -0.060 RESID 65 (N): 4.699 0.025 0.181 0.606 -0.057 0.529 RESID 66 (D): 0.092 0.127 -0.347 0.087 -0.675 0.619 RESID 67 (G): 0.235 ----- -0.765 0.851 ----- 0.259 RESID 68 (K): -0.446 0.143 -0.780 -1.336 0.745 0.412 RESID 69 (A): -0.905 0.091 0.052 -0.241 2.351 -0.046 RESID 70 (T): -10.776 0.549 0.026 -2.640 0.895 -0.431 RESID 71 (T): -6.327 0.030 1.061 -0.907 0.003 0.389 RESID 72 (E): 0.171 -0.277 -1.347 0.407 0.540 0.102 RESID 73 (Q): -1.021 -0.240 -2.337 -0.257 0.523 -1.018 RESID 74 (Y): -0.901 -0.053 -2.341 -0.588 0.911 -0.980 RESID 75 (F): -8.350 0.301 3.232 -0.448 0.421 -0.112 RESID 76 (V): -0.493 0.240 2.932 0.785 -0.465 -0.616 RESID 77 (L): 2.500 -0.030 -0.130 0.360 -0.137 -0.060 RESID 78 (K): -1.870 0.267 -0.736 0.061 -0.551 1.241 RESID 79 (N): 1.720 0.201 -1.123 -0.953 -0.663 -0.316 RESID 80 (L): 2.140 0.008 0.649 0.606 -0.881 -0.223 RESID 81 (A): -1.803 -0.040 -1.364 0.387 -0.647 0.757 RESID 82 (A): -2.485 0.275 1.291 0.667 -0.502 -0.363 RESID 83 (R): -0.959 0.333 1.583 -0.455 2.074 0.710 RESID 84 (I): 0.905 -0.119 -0.284 0.641 0.469 0.425 RESID 85 (D): 0.297 0.161 1.544 0.414 -1.345 0.549 RESID 86 (E): 1.518 0.008 0.314 0.271 -0.014 -0.158 RESID 87 (L): 3.417 -0.033 1.334 1.274 0.127 0.134 RESID 88 (V): 1.917 -0.126 1.491 -0.019 0.973 1.055 RESID 89 (A): 1.533 0.140 0.561 -0.559 -0.025 0.237 RESID 90 (A): -0.574 0.182 0.180 -0.738 0.107 -0.077 RESID 91 (K): 0.239 -0.063 0.265 0.907 -0.808 -0.193 RESID 92 (G): 1.520 ----- -0.250 0.701 ----- 0.270 RESID 93 (A): -1.474 -0.141 0.272 0.245 -0.752 0.194 RESID 94 (L): -1.386 -0.033 1.277 0.523 1.450 -0.042 RESID 95 (E): -1.907 -0.229 0.705 1.179 0.419 -0.542 RESID 96 (H): -1.921 ----- ----- -0.402 1.344 -0.270 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 91 Average Difference: 0.411 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 98 Average Difference: -0.013 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 89 Average Difference: -0.133 +/- 1.238 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 95 Average Difference: -0.135 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 91 Average Difference: -0.277 +/- 0.994 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 91 Average Difference: -0.224 +/- 0.583 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.354 0.226 RESID 2 (T): C 174.500 174.500 173.680 0.820 RESID 2 (T): CA 61.700 61.700 62.197 -0.497 RESID 2 (T): CB 70.400 70.400 68.645 1.755 RESID 3 (S): N 120.600 120.600 116.924 3.676 RESID 3 (S): HA 4.770 4.770 4.648 0.122 RESID 3 (S): C 175.100 175.100 176.228 -1.128 RESID 3 (S): CA 58.300 58.300 57.911 0.389 RESID 3 (S): CB 65.000 65.000 64.984 0.017 RESID 3 (S): H 9.090 9.090 7.885 1.205 RESID 4 (T): N 120.500 120.500 117.571 2.929 RESID 4 (T): HA 4.230 4.230 4.390 -0.160 RESID 4 (T): C 176.200 176.200 176.705 -0.505 RESID 4 (T): CA 67.700 67.700 67.405 0.295 RESID 4 (T): CB 67.500 67.500 68.763 -1.263 RESID 4 (T): H 8.890 8.890 8.962 -0.072 RESID 5 (F): N 121.100 121.100 122.298 -1.198 RESID 5 (F): HA 3.800 3.800 4.253 -0.453 RESID 5 (F): CA 62.700 62.700 60.981 1.719 RESID 5 (F): CB 38.700 38.700 38.928 -0.228 RESID 5 (F): H 9.110 9.110 8.265 0.845 RESID 6 (D): N 119.800 119.800 119.258 0.542 RESID 6 (D): HA 3.840 3.840 4.139 -0.299 RESID 6 (D): C 179.200 179.200 178.691 0.509 RESID 6 (D): CA 57.900 57.900 57.457 0.443 RESID 6 (D): CB 40.900 40.900 40.954 -0.054 RESID 6 (D): H 8.120 8.120 7.894 0.226 RESID 7 (R): N 119.200 119.200 118.847 0.353 RESID 7 (R): HA 4.070 4.070 4.053 0.017 RESID 7 (R): C 179.400 179.400 178.923 0.477 RESID 7 (R): CA 59.300 59.300 58.645 0.655 RESID 7 (R): CB 31.100 31.100 29.983 1.117 RESID 7 (R): H 8.020 8.020 7.818 0.202 RESID 8 (V): N 120.600 120.600 119.789 0.811 RESID 8 (V): HA 3.510 3.510 3.707 -0.197 RESID 8 (V): C 176.800 176.800 177.833 -1.033 RESID 8 (V): CA 67.000 67.000 66.533 0.467 RESID 8 (V): CB 31.600 31.600 31.334 0.266 RESID 8 (V): H 8.520 8.520 8.181 0.339 RESID 9 (A): N 122.800 122.800 121.522 1.278 RESID 9 (A): HA 3.670 3.670 3.857 -0.187 RESID 9 (A): C 179.000 179.000 179.570 -0.570 RESID 9 (A): CA 55.800 55.800 55.437 0.363 RESID 9 (A): CB 17.200 17.200 17.704 -0.504 RESID 9 (A): H 8.920 8.920 8.189 0.731 RESID 10 (T): N 114.300 114.300 115.922 -1.622 RESID 10 (T): HA 3.800 3.800 3.931 -0.131 RESID 10 (T): C 175.500 175.500 176.640 -1.140 RESID 10 (T): CA 67.400 67.400 67.201 0.199 RESID 10 (T): CB 68.900 68.900 68.700 0.200 RESID 10 (T): H 7.790 7.790 7.514 0.276 RESID 11 (I): N 122.100 122.100 122.035 0.065 RESID 11 (I): HA 3.880 3.880 3.665 0.215 RESID 11 (I): C 179.700 179.700 177.918 1.782 RESID 11 (I): CA 65.500 65.500 65.651 -0.151 RESID 11 (I): CB 38.600 38.600 37.676 0.923 RESID 11 (I): H 7.760 7.760 7.960 -0.200 RESID 12 (I): N 123.100 123.100 119.902 3.198 RESID 12 (I): HA 3.410 3.410 3.692 -0.282 RESID 12 (I): C 176.800 176.800 177.898 -1.098 RESID 12 (I): CA 67.000 67.000 65.209 1.791 RESID 12 (I): CB 37.900 37.900 37.667 0.233 RESID 12 (I): H 8.750 8.750 7.941 0.809 RESID 13 (A): N 122.600 122.600 122.773 -0.173 RESID 13 (A): HA 4.280 4.280 4.333 -0.053 RESID 13 (A): C 180.700 180.700 179.703 0.997 RESID 13 (A): CA 55.700 55.700 55.090 0.610 RESID 13 (A): CB 18.600 18.600 18.436 0.164 RESID 13 (A): H 8.430 8.430 7.938 0.492 RESID 14 (E): N 114.500 114.500 116.008 -1.508 RESID 14 (E): HA 4.190 4.190 4.242 -0.052 RESID 14 (E): C 179.100 179.100 178.865 0.235 RESID 14 (E): CA 58.400 58.400 57.971 0.429 RESID 14 (E): CB 30.000 30.000 29.579 0.421 RESID 14 (E): H 8.290 8.290 8.012 0.278 RESID 15 (T): N 115.500 115.500 114.865 0.635 RESID 15 (T): HA 4.080 4.080 4.199 -0.119 RESID 15 (T): C 176.200 176.200 176.032 0.168 RESID 15 (T): CA 66.500 66.500 65.767 0.733 RESID 15 (T): CB 69.400 69.400 69.474 -0.074 RESID 15 (T): H 8.390 8.390 8.298 0.092 RESID 16 (C): N 116.000 116.000 118.610 -2.610 RESID 16 (C): HA 4.570 4.570 4.644 -0.074 RESID 16 (C): C 173.700 173.700 174.074 -0.374 RESID 16 (C): CA 59.200 59.200 58.523 0.678 RESID 16 (C): CB 29.600 29.600 28.162 1.438 RESID 16 (C): H 8.130 8.130 7.925 0.205 RESID 17 (D): N 119.900 119.900 118.531 1.369 RESID 17 (D): HA 4.410 4.410 4.488 -0.078 RESID 17 (D): C 174.700 174.700 174.775 -0.075 RESID 17 (D): CA 55.200 55.200 55.236 -0.035 RESID 17 (D): CB 38.900 38.900 39.491 -0.591 RESID 17 (D): H 7.740 7.740 8.112 -0.372 RESID 18 (I): N 119.100 119.100 120.408 -1.308 RESID 18 (I): HA 4.590 4.590 4.526 0.064 RESID 18 (I): C 179.400 179.400 174.365 5.035 RESID 18 (I): CA 57.800 57.800 57.098 0.702 RESID 18 (I): CB 42.000 42.000 39.345 2.655 RESID 18 (I): H 7.410 7.410 7.445 -0.035 RESID 19 (P): HA 4.370 4.370 4.645 -0.275 RESID 19 (P): CA 63.100 63.100 62.719 0.381 RESID 19 (P): CB 32.100 32.100 33.208 -1.108 RESID 20 (R): N 129.100 129.100 124.524 4.576 RESID 20 (R): HA 3.860 3.860 3.921 -0.061 RESID 20 (R): C 178.500 178.500 178.568 -0.068 RESID 20 (R): CA 58.800 58.800 58.857 -0.057 RESID 20 (R): CB 29.500 29.500 29.659 -0.159 RESID 20 (R): H 9.150 9.150 8.925 0.225 RESID 21 (E): N 117.300 117.300 117.330 -0.030 RESID 21 (E): HA 4.300 4.300 4.169 0.131 RESID 21 (E): C 177.200 177.200 177.559 -0.359 RESID 21 (E): CA 58.600 58.600 58.574 0.026 RESID 21 (E): CB 28.500 28.500 28.993 -0.493 RESID 21 (E): H 9.820 9.820 8.869 0.951 RESID 22 (T): N 110.200 110.200 108.340 1.860 RESID 22 (T): HA 4.340 4.340 4.409 -0.069 RESID 22 (T): C 173.000 173.000 173.977 -0.977 RESID 22 (T): CA 62.300 62.300 62.045 0.255 RESID 22 (T): CB 70.000 70.000 69.788 0.212 RESID 22 (T): H 7.780 7.780 7.766 0.014 RESID 23 (I): N 122.600 122.600 124.550 -1.950 RESID 23 (I): HA 4.000 4.000 4.245 -0.245 RESID 23 (I): C 174.700 174.700 174.926 -0.226 RESID 23 (I): CA 62.600 62.600 61.090 1.510 RESID 23 (I): CB 38.500 38.500 37.062 1.438 RESID 23 (I): H 7.590 7.590 7.332 0.258 RESID 24 (T): N 118.600 118.600 119.895 -1.295 RESID 24 (T): HA 5.290 5.290 5.126 0.164 RESID 24 (T): CA 59.000 59.000 58.990 0.010 RESID 24 (T): CB 69.800 69.800 69.765 0.035 RESID 24 (T): H 8.580 8.580 8.467 0.113 RESID 25 (P): HA 3.770 3.770 4.002 -0.232 RESID 25 (P): C 176.200 176.200 177.229 -1.029 RESID 25 (P): CA 64.900 64.900 64.997 -0.097 RESID 25 (P): CB 31.800 31.800 31.464 0.336 RESID 26 (E): N 110.900 110.900 112.066 -1.166 RESID 26 (E): HA 4.170 4.170 4.290 -0.120 RESID 26 (E): C 176.900 176.900 175.982 0.918 RESID 26 (E): CA 56.300 56.300 55.939 0.361 RESID 26 (E): CB 29.500 29.500 28.986 0.514 RESID 26 (E): H 7.380 7.380 8.601 -1.221 RESID 27 (S): N 118.100 118.100 118.273 -0.173 RESID 27 (S): HA 4.300 4.300 4.577 -0.277 RESID 27 (S): C 172.100 172.100 173.477 -1.377 RESID 27 (S): CA 61.000 61.000 59.009 1.991 RESID 27 (S): CB 64.200 64.200 64.148 0.052 RESID 27 (S): H 8.040 8.040 7.712 0.328 RESID 28 (H): N 128.200 128.200 126.179 2.021 RESID 28 (H): HA 4.740 4.740 4.883 -0.143 RESID 28 (H): C 178.200 178.200 175.804 2.396 RESID 28 (H): CA 56.300 56.300 56.164 0.136 RESID 28 (H): CB 32.600 32.600 31.694 0.906 RESID 28 (H): H 10.680 10.680 9.032 1.648 RESID 29 (A): N 130.100 130.100 131.487 -1.387 RESID 29 (A): HA 3.950 3.950 4.122 -0.172 RESID 29 (A): C 175.700 175.700 178.562 -2.862 RESID 29 (A): CA 55.900 55.900 55.810 0.090 RESID 29 (A): CB 18.800 18.800 19.112 -0.312 RESID 29 (A): H 9.270 9.270 8.650 0.620 RESID 30 (I): N 113.300 113.300 115.923 -2.623 RESID 30 (I): HA 4.210 4.210 4.315 -0.105 RESID 30 (I): C 177.200 177.200 177.876 -0.676 RESID 30 (I): CA 62.900 62.900 63.729 -0.829 RESID 30 (I): CB 39.100 39.100 38.641 0.459 RESID 30 (I): H 8.540 8.540 7.802 0.738 RESID 31 (D): N 120.600 120.600 119.538 1.062 RESID 31 (D): HA 4.180 4.180 4.410 -0.230 RESID 31 (D): CA 57.500 57.500 57.163 0.337 RESID 31 (D): CB 40.000 40.000 41.190 -1.190 RESID 31 (D): H 8.480 8.480 8.386 0.094 RESID 32 (D): N 114.200 114.200 118.879 -4.679 RESID 32 (D): HA 5.060 5.060 4.709 0.351 RESID 32 (D): C 177.500 177.500 178.191 -0.691 RESID 32 (D): CA 56.000 56.000 55.576 0.424 RESID 32 (D): CB 42.200 42.200 42.245 -0.045 RESID 32 (D): H 8.450 8.450 8.025 0.425 RESID 33 (L): N 114.000 114.000 118.990 -4.990 RESID 33 (L): HA 4.470 4.470 4.331 0.139 RESID 33 (L): C 177.400 177.400 177.441 -0.041 RESID 33 (L): CA 54.900 54.900 55.592 -0.692 RESID 33 (L): CB 41.200 41.200 42.521 -1.321 RESID 33 (L): H 7.230 7.230 8.105 -0.875 RESID 34 (G): N 107.000 107.000 106.530 0.470 RESID 34 (G): C 174.500 174.500 174.472 0.028 RESID 34 (G): CA 46.900 46.900 45.332 1.568 RESID 34 (G): H 7.330 7.330 8.151 -0.821 RESID 35 (I): N 120.700 120.700 121.192 -0.492 RESID 35 (I): HA 4.110 4.110 4.211 -0.101 RESID 35 (I): C 175.300 175.300 174.977 0.323 RESID 35 (I): CA 62.000 62.000 60.187 1.813 RESID 35 (I): CB 37.900 37.900 38.831 -0.931 RESID 35 (I): H 7.820 7.820 7.937 -0.117 RESID 36 (D): N 126.800 126.800 128.439 -1.639 RESID 36 (D): HA 4.840 4.840 4.672 0.168 RESID 36 (D): C 177.100 177.100 177.146 -0.046 RESID 36 (D): CA 52.600 52.600 55.060 -2.460 RESID 36 (D): CB 42.500 42.500 41.630 0.870 RESID 36 (D): H 8.780 8.780 8.163 0.617 RESID 37 (S): N 114.000 114.000 116.488 -2.488 RESID 37 (S): HA 4.170 4.170 4.285 -0.115 RESID 37 (S): C 175.700 175.700 176.611 -0.911 RESID 37 (S): CA 60.700 60.700 61.840 -1.140 RESID 37 (S): CB 65.800 65.800 62.610 3.190 RESID 37 (S): H 8.750 8.750 8.486 0.264 RESID 38 (L): N 123.200 123.200 120.689 2.511 RESID 38 (L): HA 4.220 4.220 4.121 0.099 RESID 38 (L): C 180.200 180.200 179.192 1.008 RESID 38 (L): CA 57.800 57.800 57.802 -0.002 RESID 38 (L): CB 41.000 41.000 41.267 -0.267 RESID 38 (L): H 8.030 8.030 8.202 -0.172 RESID 39 (D): N 121.500 121.500 118.654 2.846 RESID 39 (D): HA 4.440 4.440 4.534 -0.094 RESID 39 (D): C 179.000 179.000 178.857 0.143 RESID 39 (D): CA 57.200 57.200 57.033 0.167 RESID 39 (D): CB 41.200 41.200 40.892 0.308 RESID 39 (D): H 8.390 8.390 7.642 0.748 RESID 40 (F): N 118.900 118.900 121.711 -2.811 RESID 40 (F): HA 4.050 4.050 4.390 -0.340 RESID 40 (F): C 177.500 177.500 177.120 0.380 RESID 40 (F): CA 61.800 61.800 60.590 1.210 RESID 40 (F): CB 38.400 38.400 39.440 -1.040 RESID 40 (F): H 8.640 8.640 8.301 0.339 RESID 41 (L): N 118.800 118.800 120.386 -1.586 RESID 41 (L): HA 3.980 3.980 3.820 0.160 RESID 41 (L): C 179.300 179.300 178.670 0.630 RESID 41 (L): CA 58.400 58.400 58.907 -0.507 RESID 41 (L): CB 41.000 41.000 40.937 0.063 RESID 41 (L): H 7.660 7.660 8.106 -0.446 RESID 42 (D): N 119.700 119.700 119.025 0.675 RESID 42 (D): HA 4.590 4.590 4.536 0.054 RESID 42 (D): C 179.800 179.800 179.140 0.660 RESID 42 (D): CA 57.600 57.600 57.620 -0.020 RESID 42 (D): CB 40.300 40.300 40.539 -0.239 RESID 42 (D): H 7.320 7.320 7.891 -0.571 RESID 43 (I): N 122.700 122.700 120.258 2.442 RESID 43 (I): HA 3.520 3.520 3.714 -0.194 RESID 43 (I): C 177.100 177.100 177.757 -0.657 RESID 43 (I): CA 65.200 65.200 64.920 0.280 RESID 43 (I): CB 37.900 37.900 37.603 0.297 RESID 43 (I): H 8.090 8.090 7.508 0.582 RESID 44 (A): N 122.600 122.600 122.162 0.438 RESID 44 (A): HA 3.860 3.860 3.916 -0.056 RESID 44 (A): C 178.500 178.500 179.696 -1.196 RESID 44 (A): CA 55.700 55.700 54.566 1.134 RESID 44 (A): CB 18.300 18.300 17.775 0.525 RESID 44 (A): H 8.830 8.830 7.683 1.147 RESID 45 (F): N 117.300 117.300 118.687 -1.387 RESID 45 (F): HA 4.500 4.500 4.103 0.397 RESID 45 (F): C 178.300 178.300 177.574 0.726 RESID 45 (F): CA 60.600 60.600 61.871 -1.271 RESID 45 (F): CB 38.700 38.700 38.670 0.030 RESID 45 (F): H 8.090 8.090 8.364 -0.274 RESID 46 (A): N 121.600 121.600 122.585 -0.985 RESID 46 (A): HA 4.170 4.170 4.058 0.112 RESID 46 (A): C 181.400 181.400 179.318 2.082 RESID 46 (A): CA 55.000 55.000 54.980 0.020 RESID 46 (A): CB 19.200 19.200 18.127 1.073 RESID 46 (A): H 7.780 7.780 7.736 0.044 RESID 47 (I): N 122.900 122.900 118.811 4.089 RESID 47 (I): HA 3.780 3.780 3.818 -0.038 RESID 47 (I): C 177.000 177.000 177.384 -0.384 RESID 47 (I): CA 66.000 66.000 65.623 0.377 RESID 47 (I): CB 38.000 38.000 37.635 0.366 RESID 47 (I): H 8.960 8.960 8.167 0.793 RESID 48 (D): N 123.900 123.900 121.562 2.338 RESID 48 (D): HA 4.370 4.370 4.407 -0.037 RESID 48 (D): C 180.200 180.200 178.534 1.666 RESID 48 (D): CA 57.700 57.700 57.665 0.035 RESID 48 (D): CB 40.300 40.300 40.950 -0.650 RESID 48 (D): H 8.950 8.950 8.036 0.914 RESID 49 (K): N 117.500 117.500 118.157 -0.657 RESID 49 (K): HA 4.020 4.020 4.108 -0.088 RESID 49 (K): C 178.800 178.800 178.728 0.072 RESID 49 (K): CA 58.600 58.600 58.484 0.116 RESID 49 (K): CB 32.600 32.600 32.490 0.110 RESID 49 (K): H 7.590 7.590 7.873 -0.283 RESID 50 (A): N 121.100 121.100 122.148 -1.048 RESID 50 (A): HA 4.030 4.030 4.101 -0.071 RESID 50 (A): C 179.400 179.400 179.186 0.214 RESID 50 (A): CA 54.600 54.600 54.395 0.205 RESID 50 (A): CB 19.100 19.100 18.692 0.409 RESID 50 (A): H 8.180 8.180 7.643 0.537 RESID 51 (F): N 111.600 111.600 115.097 -3.497 RESID 51 (F): HA 4.540 4.540 4.431 0.110 RESID 51 (F): C 176.200 176.200 175.914 0.286 RESID 51 (F): CA 58.400 58.400 58.539 -0.139 RESID 51 (F): CB 40.500 40.500 39.473 1.027 RESID 51 (F): H 8.620 8.620 8.141 0.479 RESID 52 (G): N 112.100 112.100 107.466 4.634 RESID 52 (G): C 174.900 174.900 174.577 0.323 RESID 52 (G): CA 47.500 47.500 45.950 1.550 RESID 52 (G): H 8.140 8.140 7.925 0.215 RESID 53 (I): N 111.000 111.000 114.381 -3.381 RESID 53 (I): HA 4.670 4.670 4.473 0.197 RESID 53 (I): C 173.500 173.500 174.243 -0.743 RESID 53 (I): CA 58.600 58.600 58.595 0.005 RESID 53 (I): CB 42.900 42.900 39.765 3.135 RESID 53 (I): H 7.520 7.520 7.310 0.210 RESID 54 (K): N 119.600 119.600 121.359 -1.759 RESID 54 (K): HA 4.610 4.610 4.799 -0.189 RESID 54 (K): C 175.900 175.900 175.965 -0.065 RESID 54 (K): CA 53.300 53.300 54.655 -1.355 RESID 54 (K): CB 33.000 33.000 33.456 -0.456 RESID 54 (K): H 7.940 7.940 8.365 -0.425 RESID 55 (L): N 130.800 130.800 125.187 5.613 RESID 55 (L): HA 3.850 3.850 4.360 -0.510 RESID 55 (L): CA 53.300 53.300 52.376 0.924 RESID 55 (L): CB 42.000 42.000 41.641 0.359 RESID 55 (L): H 10.700 10.700 8.395 2.305 RESID 56 (P): HA 4.600 4.600 4.215 0.385 RESID 56 (P): C 174.600 174.600 176.062 -1.462 RESID 56 (P): CA 61.500 61.500 62.298 -0.798 RESID 56 (P): CB 27.500 27.500 29.991 -2.491 RESID 57 (L): N 121.300 121.300 121.323 -0.023 RESID 57 (L): HA 3.410 3.410 3.480 -0.070 RESID 57 (L): C 179.100 179.100 178.245 0.855 RESID 57 (L): CA 58.200 58.200 57.231 0.969 RESID 57 (L): CB 42.100 42.100 41.567 0.533 RESID 57 (L): H 7.490 7.490 7.668 -0.178 RESID 58 (E): N 119.200 119.200 118.262 0.938 RESID 58 (E): HA 3.980 3.980 3.914 0.066 RESID 58 (E): C 178.500 178.500 178.699 -0.199 RESID 58 (E): CA 59.900 59.900 59.584 0.316 RESID 58 (E): CB 28.700 28.700 29.212 -0.512 RESID 58 (E): H 8.860 8.860 8.390 0.469 RESID 59 (K): N 122.100 122.100 120.118 1.982 RESID 59 (K): HA 4.100 4.100 4.096 0.003 RESID 59 (K): C 178.700 178.700 179.105 -0.405 RESID 59 (K): CA 58.900 58.900 59.277 -0.377 RESID 59 (K): CB 32.200 32.200 32.334 -0.134 RESID 59 (K): H 7.420 7.420 7.353 0.067 RESID 60 (W): N 120.000 120.000 118.336 1.664 RESID 60 (W): HA 4.200 4.200 4.407 -0.207 RESID 60 (W): C 178.300 178.300 179.493 -1.193 RESID 60 (W): CA 57.700 57.700 57.866 -0.166 RESID 60 (W): CB 28.600 28.600 27.829 0.771 RESID 60 (W): H 8.140 8.140 8.008 0.132 RESID 61 (T): N 113.200 113.200 115.391 -2.191 RESID 61 (T): HA 3.870 3.870 4.216 -0.346 RESID 61 (T): C 176.300 176.300 177.069 -0.769 RESID 61 (T): CA 67.100 67.100 67.047 0.053 RESID 61 (T): CB 68.900 68.900 68.545 0.355 RESID 61 (T): H 8.390 8.390 8.353 0.037 RESID 62 (Q): N 122.300 122.300 121.332 0.968 RESID 62 (Q): HA 4.040 4.040 4.067 -0.027 RESID 62 (Q): C 177.900 177.900 178.324 -0.424 RESID 62 (Q): CA 59.000 59.000 59.477 -0.478 RESID 62 (Q): CB 28.100 28.100 28.622 -0.522 RESID 62 (Q): H 7.810 7.810 7.754 0.056 RESID 63 (E): N 119.000 119.000 120.302 -1.302 RESID 63 (E): HA 4.070 4.070 4.150 -0.080 RESID 63 (E): C 180.000 180.000 179.606 0.394 RESID 63 (E): CA 60.200 60.200 59.475 0.725 RESID 63 (E): CB 30.400 30.400 29.670 0.730 RESID 63 (E): H 8.410 8.410 8.202 0.208 RESID 64 (V): N 119.600 119.600 120.664 -1.064 RESID 64 (V): HA 4.120 4.120 4.126 -0.006 RESID 64 (V): C 180.600 180.600 178.689 1.911 RESID 64 (V): CA 65.400 65.400 66.187 -0.787 RESID 64 (V): CB 31.900 31.900 31.365 0.535 RESID 64 (V): H 8.170 8.170 8.066 0.104 RESID 65 (N): N 121.700 121.700 118.347 3.353 RESID 65 (N): HA 4.510 4.510 4.563 -0.053 RESID 65 (N): C 177.300 177.300 176.570 0.730 RESID 65 (N): CA 56.300 56.300 55.987 0.313 RESID 65 (N): CB 38.100 38.100 38.675 -0.575 RESID 65 (N): H 8.550 8.550 8.026 0.524 RESID 66 (D): N 118.000 118.000 116.247 1.753 RESID 66 (D): HA 4.770 4.770 4.836 -0.066 RESID 66 (D): C 177.000 177.000 176.575 0.425 RESID 66 (D): CA 54.800 54.800 54.247 0.553 RESID 66 (D): CB 41.300 41.300 40.918 0.382 RESID 66 (D): H 8.470 8.470 7.975 0.495 RESID 67 (G): N 108.600 108.600 108.403 0.197 RESID 67 (G): C 174.800 174.800 175.754 -0.954 RESID 67 (G): CA 46.000 46.000 46.407 -0.407 RESID 67 (G): H 8.100 8.100 7.651 0.449 RESID 68 (K): N 118.900 118.900 119.354 -0.454 RESID 68 (K): HA 4.310 4.310 4.196 0.114 RESID 68 (K): C 175.100 175.100 176.820 -1.720 RESID 68 (K): CA 56.400 56.400 57.062 -0.662 RESID 68 (K): CB 33.500 33.500 33.070 0.430 RESID 68 (K): H 8.400 8.400 8.128 0.272 RESID 69 (A): N 120.400 120.400 121.797 -1.397 RESID 69 (A): HA 4.630 4.630 4.691 -0.061 RESID 69 (A): C 175.900 175.900 175.441 0.459 RESID 69 (A): CA 50.500 50.500 51.448 -0.948 RESID 69 (A): CB 24.000 24.000 21.127 2.873 RESID 69 (A): H 7.490 7.490 7.621 -0.131 RESID 70 (T): N 109.700 109.700 116.814 -7.114 RESID 70 (T): HA 4.750 4.750 4.440 0.310 RESID 70 (T): C 175.600 175.600 176.186 -0.586 RESID 70 (T): CA 59.600 59.600 62.776 -3.176 RESID 70 (T): CB 70.700 70.700 69.867 0.833 RESID 70 (T): H 7.930 7.930 8.249 -0.319 RESID 71 (T): N 111.300 111.300 119.083 -7.783 RESID 71 (T): HA 4.110 4.110 4.201 -0.091 RESID 71 (T): C 177.500 177.500 176.808 0.692 RESID 71 (T): CA 65.100 65.100 67.411 -2.311 RESID 71 (T): CB 68.900 68.900 68.870 0.030 RESID 71 (T): H 9.030 9.030 8.594 0.436 RESID 72 (E): N 122.300 122.300 121.206 1.094 RESID 72 (E): HA 3.860 3.860 4.224 -0.364 RESID 72 (E): C 177.500 177.500 178.987 -1.487 RESID 72 (E): CA 59.900 59.900 60.397 -0.497 RESID 72 (E): CB 29.000 29.000 28.872 0.128 RESID 72 (E): H 8.830 8.830 8.810 0.020 RESID 73 (Q): N 116.900 116.900 117.405 -0.505 RESID 73 (Q): HA 3.630 3.630 3.875 -0.245 RESID 73 (Q): C 174.000 174.000 177.398 -3.398 RESID 73 (Q): CA 58.000 58.000 58.388 -0.388 RESID 73 (Q): CB 28.600 28.600 28.198 0.403 RESID 73 (Q): H 7.280 7.280 7.882 -0.602 RESID 74 (Y): N 112.700 112.700 115.571 -2.871 RESID 74 (Y): HA 4.080 4.080 4.101 -0.021 RESID 74 (Y): C 173.900 173.900 177.285 -3.385 RESID 74 (Y): CA 56.800 56.800 59.024 -2.224 RESID 74 (Y): CB 40.300 40.300 39.433 0.867 RESID 74 (Y): H 6.310 6.310 7.472 -1.162 RESID 75 (F): N 108.000 108.000 116.417 -8.417 RESID 75 (F): HA 4.660 4.660 4.419 0.241 RESID 75 (F): C 177.900 177.900 174.957 2.943 RESID 75 (F): CA 57.400 57.400 59.551 -2.151 RESID 75 (F): CB 39.700 39.700 39.697 0.003 RESID 75 (F): H 7.760 7.760 8.320 -0.560 RESID 76 (V): N 120.700 120.700 120.934 -0.234 RESID 76 (V): HA 4.770 4.770 4.346 0.424 RESID 76 (V): C 180.000 180.000 177.039 2.961 RESID 76 (V): CA 62.900 62.900 62.111 0.789 RESID 76 (V): CB 31.200 31.200 31.403 -0.203 RESID 76 (V): H 7.010 7.010 7.535 -0.525 RESID 77 (L): N 131.600 131.600 128.766 2.834 RESID 77 (L): HA 4.030 4.030 4.050 -0.020 RESID 77 (L): C 179.000 179.000 179.224 -0.224 RESID 77 (L): CA 59.100 59.100 58.531 0.569 RESID 77 (L): CB 41.000 41.000 41.038 -0.038 RESID 77 (L): H 8.860 8.860 8.884 -0.024 RESID 78 (K): N 116.700 116.700 119.191 -2.491 RESID 78 (K): HA 4.210 4.210 4.007 0.203 RESID 78 (K): C 178.000 178.000 178.778 -0.778 RESID 78 (K): CA 59.100 59.100 59.138 -0.038 RESID 78 (K): CB 31.100 31.100 31.739 -0.639 RESID 78 (K): H 9.540 9.540 8.192 1.348 RESID 79 (N): N 121.500 121.500 119.406 2.094 RESID 79 (N): HA 4.650 4.650 4.497 0.153 RESID 79 (N): C 176.200 176.200 177.371 -1.171 RESID 79 (N): CA 54.600 54.600 55.772 -1.172 RESID 79 (N): CB 37.200 37.200 38.039 -0.839 RESID 79 (N): H 7.340 7.340 8.014 -0.674 RESID 80 (L): N 124.300 124.300 122.499 1.801 RESID 80 (L): HA 4.030 4.030 4.260 -0.230 RESID 80 (L): C 178.700 178.700 178.031 0.669 RESID 80 (L): CA 58.800 58.800 57.887 0.913 RESID 80 (L): CB 40.800 40.800 41.693 -0.893 RESID 80 (L): H 8.260 8.260 8.499 -0.239 RESID 81 (A): N 118.100 118.100 120.208 -2.108 RESID 81 (A): HA 3.870 3.870 3.931 -0.061 RESID 81 (A): C 177.600 177.600 179.100 -1.500 RESID 81 (A): CA 55.200 55.200 54.815 0.385 RESID 81 (A): CB 17.300 17.300 17.942 -0.642 RESID 81 (A): H 8.580 8.580 7.776 0.804 RESID 82 (A): N 119.800 119.800 121.816 -2.016 RESID 82 (A): HA 4.210 4.210 4.019 0.191 RESID 82 (A): C 180.700 180.700 179.632 1.068 RESID 82 (A): CA 55.400 55.400 54.863 0.537 RESID 82 (A): CB 17.900 17.900 18.182 -0.282 RESID 82 (A): H 7.230 7.230 7.591 -0.361 RESID 83 (R): N 118.300 118.300 118.654 -0.354 RESID 83 (R): HA 4.340 4.340 4.152 0.188 RESID 83 (R): C 180.500 180.500 179.310 1.190 RESID 83 (R): CA 58.500 58.500 58.172 0.328 RESID 83 (R): CB 31.900 31.900 29.395 2.505 RESID 83 (R): H 8.510 8.510 7.872 0.638 RESID 84 (I): N 121.300 121.300 119.392 1.908 RESID 84 (I): HA 3.380 3.380 3.691 -0.311 RESID 84 (I): C 177.300 177.300 177.773 -0.473 RESID 84 (I): CA 66.200 66.200 65.292 0.908 RESID 84 (I): CB 37.700 37.700 37.392 0.308 RESID 84 (I): H 8.340 8.340 7.986 0.354 RESID 85 (D): N 120.200 120.200 120.019 0.181 RESID 85 (D): HA 4.410 4.410 4.285 0.125 RESID 85 (D): C 180.200 180.200 178.583 1.617 RESID 85 (D): CA 58.000 58.000 57.133 0.867 RESID 85 (D): CB 39.500 39.500 40.921 -1.421 RESID 85 (D): H 8.330 8.330 7.725 0.605 RESID 86 (E): N 121.100 121.100 119.272 1.828 RESID 86 (E): HA 4.120 4.120 4.161 -0.041 RESID 86 (E): C 179.800 179.800 179.262 0.538 RESID 86 (E): CA 59.300 59.300 58.811 0.489 RESID 86 (E): CB 29.500 29.500 29.797 -0.297 RESID 86 (E): H 8.060 8.060 8.076 -0.016 RESID 87 (L): N 122.700 122.700 119.926 2.774 RESID 87 (L): HA 4.200 4.200 4.215 -0.015 RESID 87 (L): C 180.500 180.500 178.918 1.582 RESID 87 (L): CA 58.200 58.200 57.160 1.040 RESID 87 (L): CB 42.100 42.100 42.023 0.077 RESID 87 (L): H 8.090 8.090 7.599 0.491 RESID 88 (V): N 122.800 122.800 119.218 3.582 RESID 88 (V): HA 3.540 3.540 3.682 -0.142 RESID 88 (V): C 179.200 179.200 177.697 1.503 RESID 88 (V): CA 66.800 66.800 66.169 0.631 RESID 88 (V): CB 32.300 32.300 31.682 0.618 RESID 88 (V): H 9.030 9.030 8.017 1.013 RESID 89 (A): N 122.900 122.900 121.758 1.142 RESID 89 (A): HA 4.220 4.220 4.150 0.070 RESID 89 (A): C 180.000 180.000 179.072 0.928 RESID 89 (A): CA 54.700 54.700 55.009 -0.309 RESID 89 (A): CB 18.000 18.000 18.045 -0.045 RESID 89 (A): H 8.170 8.170 7.913 0.257 RESID 90 (A): N 120.100 120.100 120.309 -0.209 RESID 90 (A): HA 4.270 4.270 4.126 0.144 RESID 90 (A): C 179.200 179.200 179.104 0.096 RESID 90 (A): CA 53.900 53.900 54.754 -0.854 RESID 90 (A): CB 18.500 18.500 18.327 0.173 RESID 90 (A): H 7.820 7.820 7.738 0.082 RESID 91 (K): N 118.900 118.900 118.224 0.676 RESID 91 (K): HA 4.190 4.190 4.244 -0.054 RESID 91 (K): C 178.400 178.400 178.110 0.290 RESID 91 (K): CA 58.500 58.500 58.075 0.425 RESID 91 (K): CB 32.400 32.400 32.608 -0.208 RESID 91 (K): H 7.660 7.660 7.568 0.092 RESID 92 (G): N 107.200 107.200 106.472 0.728 RESID 92 (G): C 174.700 174.700 174.677 0.023 RESID 92 (G): CA 46.000 46.000 45.667 0.333 RESID 92 (G): H 8.090 8.090 7.848 0.242 RESID 93 (A): N 123.300 123.300 121.839 1.461 RESID 93 (A): HA 4.320 4.320 4.469 -0.149 RESID 93 (A): C 178.300 178.300 177.095 1.205 RESID 93 (A): CA 53.100 53.100 52.345 0.755 RESID 93 (A): CB 19.000 19.000 19.791 -0.791 RESID 93 (A): H 7.900 7.900 8.000 -0.100 RESID 94 (L): N 119.800 119.800 120.148 -0.348 RESID 94 (L): HA 4.290 4.290 4.322 -0.032 RESID 94 (L): C 177.900 177.900 176.167 1.733 RESID 94 (L): CA 55.900 55.900 54.819 1.081 RESID 94 (L): CB 42.300 42.300 42.716 -0.416 RESID 94 (L): H 7.940 7.940 7.974 -0.034 RESID 95 (E): N 120.100 120.100 114.317 5.783 RESID 95 (E): HA 4.190 4.190 4.503 -0.313 RESID 95 (E): C 176.500 176.500 175.270 1.230 RESID 95 (E): CA 56.900 56.900 57.058 -0.158 RESID 95 (E): CB 30.200 30.200 31.208 -1.008 RESID 95 (E): H 8.130 8.130 8.581 -0.451 RESID 96 (H): N 119.200 119.200 111.709 7.491 RESID 96 (H): CA 56.300 56.300 55.257 1.043 RESID 96 (H): CB 30.300 30.300 30.651 -0.351 RESID 96 (H): H 8.160 8.160 7.463 0.697 N HA C CA CB H RESID 3 (S): 3.676 0.122 -1.128 0.389 0.017 1.205 RESID 4 (T): 2.929 -0.160 -0.505 0.295 -1.263 -0.072 RESID 5 (F): -1.198 -0.453 ----- 1.719 -0.228 0.845 RESID 6 (D): 0.542 -0.299 0.509 0.443 -0.054 0.226 RESID 7 (R): 0.353 0.017 0.477 0.655 1.117 0.202 RESID 8 (V): 0.811 -0.197 -1.033 0.467 0.266 0.339 RESID 9 (A): 1.278 -0.187 -0.570 0.363 -0.504 0.731 RESID 10 (T): -1.622 -0.131 -1.140 0.199 0.200 0.276 RESID 11 (I): 0.065 0.215 1.782 -0.151 0.923 -0.200 RESID 12 (I): 3.198 -0.282 -1.098 1.791 0.233 0.809 RESID 13 (A): -0.173 -0.053 0.997 0.610 0.164 0.492 RESID 14 (E): -1.508 -0.052 0.235 0.429 0.421 0.278 RESID 15 (T): 0.635 -0.119 0.168 0.733 -0.074 0.092 RESID 16 (C): -2.610 -0.074 -0.374 0.678 1.438 0.205 RESID 17 (D): 1.369 -0.078 -0.075 -0.035 -0.591 -0.372 RESID 18 (I): -1.308 0.064 5.035 0.702 2.655 -0.035 RESID 19 (P): ----- -0.275 ----- 0.381 -1.108 ----- RESID 20 (R): 4.576 -0.061 -0.068 -0.057 -0.159 0.225 RESID 21 (E): -0.030 0.131 -0.359 0.026 -0.493 0.951 RESID 22 (T): 1.860 -0.069 -0.977 0.255 0.212 0.014 RESID 23 (I): -1.950 -0.245 -0.226 1.510 1.438 0.258 RESID 24 (T): -1.295 0.164 ----- 0.010 0.035 0.113 RESID 25 (P): ----- -0.232 -1.029 -0.097 0.336 ----- RESID 26 (E): -1.166 -0.120 0.918 0.361 0.514 -1.221 RESID 27 (S): -0.173 -0.277 -1.377 1.991 0.052 0.328 RESID 28 (H): 2.021 -0.143 2.396 0.136 0.906 1.648 RESID 29 (A): -1.387 -0.172 -2.862 0.090 -0.312 0.620 RESID 30 (I): -2.623 -0.105 -0.676 -0.829 0.459 0.738 RESID 31 (D): 1.062 -0.230 ----- 0.337 -1.190 0.094 RESID 32 (D): -4.679 0.351 -0.691 0.424 -0.045 0.425 RESID 33 (L): -4.990 0.139 -0.041 -0.692 -1.321 -0.875 RESID 34 (G): 0.470 ----- 0.028 1.568 ----- -0.821 RESID 35 (I): -0.492 -0.101 0.323 1.813 -0.931 -0.117 RESID 36 (D): -1.639 0.168 -0.046 -2.460 0.870 0.617 RESID 37 (S): -2.488 -0.115 -0.911 -1.140 3.190 0.264 RESID 38 (L): 2.511 0.099 1.008 -0.002 -0.267 -0.172 RESID 39 (D): 2.846 -0.094 0.143 0.167 0.308 0.748 RESID 40 (F): -2.811 -0.340 0.380 1.210 -1.040 0.339 RESID 41 (L): -1.586 0.160 0.630 -0.507 0.063 -0.446 RESID 42 (D): 0.675 0.054 0.660 -0.020 -0.239 -0.571 RESID 43 (I): 2.442 -0.194 -0.657 0.280 0.297 0.582 RESID 44 (A): 0.438 -0.056 -1.196 1.134 0.525 1.147 RESID 45 (F): -1.387 0.397 0.726 -1.271 0.030 -0.274 RESID 46 (A): -0.985 0.112 2.082 0.020 1.073 0.044 RESID 47 (I): 4.089 -0.038 -0.384 0.377 0.366 0.793 RESID 48 (D): 2.338 -0.037 1.666 0.035 -0.650 0.914 RESID 49 (K): -0.657 -0.088 0.072 0.116 0.110 -0.283 RESID 50 (A): -1.048 -0.071 0.214 0.205 0.409 0.537 RESID 51 (F): -3.497 0.110 0.286 -0.139 1.027 0.479 RESID 52 (G): 4.634 ----- 0.323 1.550 ----- 0.215 RESID 53 (I): -3.381 0.197 -0.743 0.005 3.135 0.210 RESID 54 (K): -1.759 -0.189 -0.065 -1.355 -0.456 -0.425 RESID 55 (L): 5.613 -0.510 ----- 0.924 0.359 2.305 RESID 56 (P): ----- 0.385 -1.462 -0.798 -2.491 ----- RESID 57 (L): -0.023 -0.070 0.855 0.969 0.533 -0.178 RESID 58 (E): 0.938 0.066 -0.199 0.316 -0.512 0.469 RESID 59 (K): 1.982 0.003 -0.405 -0.377 -0.134 0.067 RESID 60 (W): 1.664 -0.207 -1.193 -0.166 0.771 0.132 RESID 61 (T): -2.191 -0.346 -0.769 0.053 0.355 0.037 RESID 62 (Q): 0.968 -0.027 -0.424 -0.478 -0.522 0.056 RESID 63 (E): -1.302 -0.080 0.394 0.725 0.730 0.208 RESID 64 (V): -1.064 -0.006 1.911 -0.787 0.535 0.104 RESID 65 (N): 3.353 -0.053 0.730 0.313 -0.575 0.524 RESID 66 (D): 1.753 -0.066 0.425 0.553 0.382 0.495 RESID 67 (G): 0.197 ----- -0.954 -0.407 ----- 0.449 RESID 68 (K): -0.454 0.114 -1.720 -0.662 0.430 0.272 RESID 69 (A): -1.397 -0.061 0.459 -0.948 2.873 -0.131 RESID 70 (T): -7.114 0.310 -0.586 -3.176 0.833 -0.319 RESID 71 (T): -7.783 -0.091 0.692 -2.311 0.030 0.436 RESID 72 (E): 1.094 -0.364 -1.487 -0.497 0.128 0.020 RESID 73 (Q): -0.505 -0.245 -3.398 -0.388 0.403 -0.602 RESID 74 (Y): -2.871 -0.021 -3.385 -2.224 0.867 -1.162 RESID 75 (F): -8.417 0.241 2.943 -2.151 0.003 -0.560 RESID 76 (V): -0.234 0.424 2.961 0.789 -0.203 -0.525 RESID 77 (L): 2.834 -0.020 -0.224 0.569 -0.038 -0.024 RESID 78 (K): -2.491 0.203 -0.778 -0.038 -0.639 1.348 RESID 79 (N): 2.094 0.153 -1.171 -1.172 -0.839 -0.674 RESID 80 (L): 1.801 -0.230 0.669 0.913 -0.893 -0.239 RESID 81 (A): -2.108 -0.061 -1.500 0.385 -0.642 0.804 RESID 82 (A): -2.016 0.191 1.068 0.537 -0.282 -0.361 RESID 83 (R): -0.354 0.188 1.190 0.328 2.505 0.638 RESID 84 (I): 1.908 -0.311 -0.473 0.908 0.308 0.354 RESID 85 (D): 0.181 0.125 1.617 0.867 -1.421 0.605 RESID 86 (E): 1.828 -0.041 0.538 0.489 -0.297 -0.016 RESID 87 (L): 2.774 -0.015 1.582 1.040 0.077 0.491 RESID 88 (V): 3.582 -0.142 1.503 0.631 0.618 1.013 RESID 89 (A): 1.142 0.070 0.928 -0.309 -0.045 0.257 RESID 90 (A): -0.209 0.144 0.096 -0.854 0.173 0.082 RESID 91 (K): 0.676 -0.054 0.290 0.425 -0.208 0.092 RESID 92 (G): 0.728 ----- 0.023 0.333 ----- 0.242 RESID 93 (A): 1.461 -0.149 1.205 0.755 -0.791 -0.100 RESID 94 (L): -0.348 -0.032 1.733 1.081 -0.416 -0.034 RESID 95 (E): 5.783 -0.313 1.230 -0.158 -1.008 -0.451 RESID 96 (H): 7.491 ----- ----- 1.043 -0.351 0.697 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 91 Average Difference: -0.081 +/- 2.723 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 98 Average Difference: 0.009 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 89 Average Difference: -0.096 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 95 Average Difference: -0.119 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 91 Average Difference: -0.156 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 91 Average Difference: -0.208 +/- 0.568 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.593 -0.013 RESID 2 (T): C 174.500 174.500 174.840 -0.340 RESID 2 (T): CA 61.700 61.700 61.769 -0.069 RESID 2 (T): CB 70.400 70.400 69.651 0.749 RESID 3 (S): N 120.600 120.600 122.280 -1.680 RESID 3 (S): HA 4.770 4.770 4.535 0.235 RESID 3 (S): C 175.100 175.100 176.269 -1.169 RESID 3 (S): CA 58.300 58.300 58.521 -0.221 RESID 3 (S): CB 65.000 65.000 64.566 0.434 RESID 3 (S): H 9.090 9.090 8.392 0.698 RESID 4 (T): N 120.500 120.500 118.758 1.742 RESID 4 (T): HA 4.230 4.230 4.323 -0.093 RESID 4 (T): C 176.200 176.200 176.563 -0.363 RESID 4 (T): CA 67.700 67.700 67.058 0.641 RESID 4 (T): CB 67.500 67.500 68.903 -1.403 RESID 4 (T): H 8.890 8.890 8.957 -0.067 RESID 5 (F): N 121.100 121.100 122.458 -1.358 RESID 5 (F): HA 3.800 3.800 4.299 -0.499 RESID 5 (F): CA 62.700 62.700 61.380 1.320 RESID 5 (F): CB 38.700 38.700 38.372 0.328 RESID 5 (F): H 9.110 9.110 8.525 0.585 RESID 6 (D): N 119.800 119.800 118.678 1.122 RESID 6 (D): HA 3.840 3.840 4.060 -0.220 RESID 6 (D): C 179.200 179.200 178.741 0.459 RESID 6 (D): CA 57.900 57.900 58.313 -0.413 RESID 6 (D): CB 40.900 40.900 40.344 0.556 RESID 6 (D): H 8.120 8.120 8.476 -0.356 RESID 7 (R): N 119.200 119.200 119.512 -0.312 RESID 7 (R): HA 4.070 4.070 4.081 -0.011 RESID 7 (R): C 179.400 179.400 178.758 0.642 RESID 7 (R): CA 59.300 59.300 58.599 0.701 RESID 7 (R): CB 31.100 31.100 29.893 1.207 RESID 7 (R): H 8.020 8.020 7.707 0.313 RESID 8 (V): N 120.600 120.600 120.194 0.406 RESID 8 (V): HA 3.510 3.510 3.712 -0.202 RESID 8 (V): C 176.800 176.800 177.837 -1.037 RESID 8 (V): CA 67.000 67.000 66.907 0.093 RESID 8 (V): CB 31.600 31.600 31.407 0.193 RESID 8 (V): H 8.520 8.520 8.394 0.126 RESID 9 (A): N 122.800 122.800 120.785 2.015 RESID 9 (A): HA 3.670 3.670 3.909 -0.239 RESID 9 (A): C 179.000 179.000 179.574 -0.574 RESID 9 (A): CA 55.800 55.800 55.452 0.348 RESID 9 (A): CB 17.200 17.200 17.686 -0.486 RESID 9 (A): H 8.920 8.920 8.211 0.709 RESID 10 (T): N 114.300 114.300 115.921 -1.621 RESID 10 (T): HA 3.800 3.800 4.002 -0.202 RESID 10 (T): C 175.500 175.500 176.564 -1.064 RESID 10 (T): CA 67.400 67.400 67.819 -0.419 RESID 10 (T): CB 68.900 68.900 68.509 0.391 RESID 10 (T): H 7.790 7.790 7.645 0.145 RESID 11 (I): N 122.100 122.100 121.827 0.273 RESID 11 (I): HA 3.880 3.880 3.646 0.234 RESID 11 (I): C 179.700 179.700 177.725 1.975 RESID 11 (I): CA 65.500 65.500 65.572 -0.072 RESID 11 (I): CB 38.600 38.600 37.699 0.901 RESID 11 (I): H 7.760 7.760 8.021 -0.261 RESID 12 (I): N 123.100 123.100 119.853 3.247 RESID 12 (I): HA 3.410 3.410 3.664 -0.254 RESID 12 (I): C 176.800 176.800 177.676 -0.876 RESID 12 (I): CA 67.000 67.000 65.269 1.731 RESID 12 (I): CB 37.900 37.900 37.443 0.457 RESID 12 (I): H 8.750 8.750 7.981 0.769 RESID 13 (A): N 122.600 122.600 123.010 -0.410 RESID 13 (A): HA 4.280 4.280 4.237 0.043 RESID 13 (A): C 180.700 180.700 179.589 1.111 RESID 13 (A): CA 55.700 55.700 55.218 0.482 RESID 13 (A): CB 18.600 18.600 18.362 0.238 RESID 13 (A): H 8.430 8.430 8.074 0.356 RESID 14 (E): N 114.500 114.500 115.473 -0.973 RESID 14 (E): HA 4.190 4.190 4.181 0.009 RESID 14 (E): C 179.100 179.100 178.613 0.487 RESID 14 (E): CA 58.400 58.400 58.132 0.269 RESID 14 (E): CB 30.000 30.000 29.308 0.692 RESID 14 (E): H 8.290 8.290 8.127 0.163 RESID 15 (T): N 115.500 115.500 114.337 1.163 RESID 15 (T): HA 4.080 4.080 4.174 -0.094 RESID 15 (T): C 176.200 176.200 175.756 0.444 RESID 15 (T): CA 66.500 66.500 65.112 1.389 RESID 15 (T): CB 69.400 69.400 69.465 -0.065 RESID 15 (T): H 8.390 8.390 7.984 0.406 RESID 16 (C): N 116.000 116.000 117.925 -1.925 RESID 16 (C): HA 4.570 4.570 4.801 -0.231 RESID 16 (C): C 173.700 173.700 173.765 -0.065 RESID 16 (C): CA 59.200 59.200 57.746 1.454 RESID 16 (C): CB 29.600 29.600 28.127 1.474 RESID 16 (C): H 8.130 8.130 7.987 0.143 RESID 17 (D): N 119.900 119.900 120.388 -0.488 RESID 17 (D): HA 4.410 4.410 4.427 -0.017 RESID 17 (D): C 174.700 174.700 174.888 -0.188 RESID 17 (D): CA 55.200 55.200 55.136 0.064 RESID 17 (D): CB 38.900 38.900 39.880 -0.980 RESID 17 (D): H 7.740 7.740 7.947 -0.207 RESID 18 (I): N 119.100 119.100 120.669 -1.569 RESID 18 (I): HA 4.590 4.590 4.582 0.008 RESID 18 (I): C 179.400 179.400 174.054 5.346 RESID 18 (I): CA 57.800 57.800 56.959 0.841 RESID 18 (I): CB 42.000 42.000 38.533 3.467 RESID 18 (I): H 7.410 7.410 7.546 -0.136 RESID 19 (P): HA 4.370 4.370 4.424 -0.054 RESID 19 (P): CA 63.100 63.100 63.276 -0.176 RESID 19 (P): CB 32.100 32.100 32.126 -0.026 RESID 20 (R): N 129.100 129.100 126.398 2.702 RESID 20 (R): HA 3.860 3.860 3.973 -0.113 RESID 20 (R): C 178.500 178.500 178.225 0.275 RESID 20 (R): CA 58.800 58.800 59.306 -0.506 RESID 20 (R): CB 29.500 29.500 30.045 -0.545 RESID 20 (R): H 9.150 9.150 8.773 0.377 RESID 21 (E): N 117.300 117.300 115.523 1.777 RESID 21 (E): HA 4.300 4.300 4.138 0.162 RESID 21 (E): C 177.200 177.200 177.042 0.158 RESID 21 (E): CA 58.600 58.600 58.684 -0.084 RESID 21 (E): CB 28.500 28.500 28.956 -0.456 RESID 21 (E): H 9.820 9.820 8.571 1.249 RESID 22 (T): N 110.200 110.200 109.326 0.874 RESID 22 (T): HA 4.340 4.340 4.340 -0.000 RESID 22 (T): C 173.000 173.000 174.977 -1.977 RESID 22 (T): CA 62.300 62.300 62.378 -0.078 RESID 22 (T): CB 70.000 70.000 69.330 0.670 RESID 22 (T): H 7.780 7.780 7.496 0.284 RESID 23 (I): N 122.600 122.600 125.492 -2.892 RESID 23 (I): HA 4.000 4.000 4.082 -0.082 RESID 23 (I): C 174.700 174.700 176.119 -1.419 RESID 23 (I): CA 62.600 62.600 61.860 0.740 RESID 23 (I): CB 38.500 38.500 37.441 1.059 RESID 23 (I): H 7.590 7.590 7.300 0.290 RESID 24 (T): N 118.600 118.600 120.414 -1.814 RESID 24 (T): HA 5.290 5.290 4.902 0.388 RESID 24 (T): CA 59.000 59.000 59.063 -0.063 RESID 24 (T): CB 69.800 69.800 69.399 0.401 RESID 24 (T): H 8.580 8.580 8.014 0.566 RESID 25 (P): HA 3.770 3.770 3.782 -0.012 RESID 25 (P): C 176.200 176.200 177.185 -0.985 RESID 25 (P): CA 64.900 64.900 64.307 0.593 RESID 25 (P): CB 31.800 31.800 31.431 0.369 RESID 26 (E): N 110.900 110.900 115.900 -5.000 RESID 26 (E): HA 4.170 4.170 4.345 -0.175 RESID 26 (E): C 176.900 176.900 175.735 1.165 RESID 26 (E): CA 56.300 56.300 55.254 1.046 RESID 26 (E): CB 29.500 29.500 29.051 0.449 RESID 26 (E): H 7.380 7.380 8.389 -1.009 RESID 27 (S): N 118.100 118.100 115.895 2.205 RESID 27 (S): HA 4.300 4.300 4.494 -0.194 RESID 27 (S): C 172.100 172.100 173.427 -1.327 RESID 27 (S): CA 61.000 61.000 57.571 3.429 RESID 27 (S): CB 64.200 64.200 64.306 -0.106 RESID 27 (S): H 8.040 8.040 7.432 0.608 RESID 28 (H): N 128.200 128.200 127.285 0.915 RESID 28 (H): HA 4.740 4.740 4.819 -0.079 RESID 28 (H): C 178.200 178.200 175.723 2.477 RESID 28 (H): CA 56.300 56.300 56.003 0.297 RESID 28 (H): CB 32.600 32.600 31.289 1.311 RESID 28 (H): H 10.680 10.680 8.906 1.774 RESID 29 (A): N 130.100 130.100 131.396 -1.296 RESID 29 (A): HA 3.950 3.950 3.999 -0.049 RESID 29 (A): C 175.700 175.700 178.361 -2.661 RESID 29 (A): CA 55.900 55.900 55.545 0.355 RESID 29 (A): CB 18.800 18.800 18.699 0.101 RESID 29 (A): H 9.270 9.270 8.739 0.531 RESID 30 (I): N 113.300 113.300 116.410 -3.110 RESID 30 (I): HA 4.210 4.210 4.389 -0.179 RESID 30 (I): C 177.200 177.200 177.817 -0.617 RESID 30 (I): CA 62.900 62.900 63.770 -0.870 RESID 30 (I): CB 39.100 39.100 38.536 0.564 RESID 30 (I): H 8.540 8.540 7.751 0.789 RESID 31 (D): N 120.600 120.600 119.214 1.386 RESID 31 (D): HA 4.180 4.180 4.344 -0.164 RESID 31 (D): CA 57.500 57.500 56.953 0.547 RESID 31 (D): CB 40.000 40.000 41.149 -1.149 RESID 31 (D): H 8.480 8.480 8.272 0.208 RESID 32 (D): N 114.200 114.200 118.473 -4.273 RESID 32 (D): HA 5.060 5.060 4.541 0.519 RESID 32 (D): C 177.500 177.500 178.400 -0.900 RESID 32 (D): CA 56.000 56.000 56.072 -0.072 RESID 32 (D): CB 42.200 42.200 41.691 0.509 RESID 32 (D): H 8.450 8.450 7.956 0.494 RESID 33 (L): N 114.000 114.000 119.331 -5.331 RESID 33 (L): HA 4.470 4.470 4.299 0.171 RESID 33 (L): C 177.400 177.400 178.153 -0.753 RESID 33 (L): CA 54.900 54.900 55.858 -0.958 RESID 33 (L): CB 41.200 41.200 42.675 -1.475 RESID 33 (L): H 7.230 7.230 8.128 -0.898 RESID 34 (G): N 107.000 107.000 107.445 -0.445 RESID 34 (G): C 174.500 174.500 174.386 0.114 RESID 34 (G): CA 46.900 46.900 45.647 1.253 RESID 34 (G): H 7.330 7.330 8.323 -0.993 RESID 35 (I): N 120.700 120.700 119.831 0.869 RESID 35 (I): HA 4.110 4.110 4.296 -0.186 RESID 35 (I): C 175.300 175.300 175.019 0.281 RESID 35 (I): CA 62.000 62.000 60.167 1.833 RESID 35 (I): CB 37.900 37.900 39.881 -1.981 RESID 35 (I): H 7.820 7.820 7.848 -0.028 RESID 36 (D): N 126.800 126.800 127.963 -1.163 RESID 36 (D): HA 4.840 4.840 4.559 0.281 RESID 36 (D): C 177.100 177.100 177.337 -0.237 RESID 36 (D): CA 52.600 52.600 54.829 -2.229 RESID 36 (D): CB 42.500 42.500 43.275 -0.775 RESID 36 (D): H 8.780 8.780 8.549 0.231 RESID 37 (S): N 114.000 114.000 120.135 -6.135 RESID 37 (S): HA 4.170 4.170 4.402 -0.232 RESID 37 (S): C 175.700 175.700 176.849 -1.149 RESID 37 (S): CA 60.700 60.700 61.030 -0.330 RESID 37 (S): CB 65.800 65.800 63.072 2.728 RESID 37 (S): H 8.750 8.750 8.614 0.136 RESID 38 (L): N 123.200 123.200 120.637 2.563 RESID 38 (L): HA 4.220 4.220 4.248 -0.028 RESID 38 (L): C 180.200 180.200 178.315 1.885 RESID 38 (L): CA 57.800 57.800 57.475 0.325 RESID 38 (L): CB 41.000 41.000 41.602 -0.602 RESID 38 (L): H 8.030 8.030 8.264 -0.234 RESID 39 (D): N 121.500 121.500 119.099 2.401 RESID 39 (D): HA 4.440 4.440 4.560 -0.120 RESID 39 (D): C 179.000 179.000 178.397 0.603 RESID 39 (D): CA 57.200 57.200 57.164 0.036 RESID 39 (D): CB 41.200 41.200 41.243 -0.043 RESID 39 (D): H 8.390 8.390 7.596 0.794 RESID 40 (F): N 118.900 118.900 121.372 -2.472 RESID 40 (F): HA 4.050 4.050 4.390 -0.340 RESID 40 (F): C 177.500 177.500 176.820 0.680 RESID 40 (F): CA 61.800 61.800 60.043 1.757 RESID 40 (F): CB 38.400 38.400 39.358 -0.958 RESID 40 (F): H 8.640 8.640 8.305 0.335 RESID 41 (L): N 118.800 118.800 119.420 -0.620 RESID 41 (L): HA 3.980 3.980 3.916 0.064 RESID 41 (L): C 179.300 179.300 178.608 0.692 RESID 41 (L): CA 58.400 58.400 57.842 0.558 RESID 41 (L): CB 41.000 41.000 41.248 -0.248 RESID 41 (L): H 7.660 7.660 8.094 -0.434 RESID 42 (D): N 119.700 119.700 119.413 0.287 RESID 42 (D): HA 4.590 4.590 4.371 0.219 RESID 42 (D): C 179.800 179.800 178.466 1.334 RESID 42 (D): CA 57.600 57.600 57.254 0.346 RESID 42 (D): CB 40.300 40.300 40.915 -0.615 RESID 42 (D): H 7.320 7.320 7.548 -0.228 RESID 43 (I): N 122.700 122.700 119.637 3.063 RESID 43 (I): HA 3.520 3.520 3.707 -0.187 RESID 43 (I): C 177.100 177.100 177.771 -0.671 RESID 43 (I): CA 65.200 65.200 64.708 0.492 RESID 43 (I): CB 37.900 37.900 37.759 0.141 RESID 43 (I): H 8.090 8.090 7.213 0.877 RESID 44 (A): N 122.600 122.600 121.680 0.920 RESID 44 (A): HA 3.860 3.860 4.047 -0.187 RESID 44 (A): C 178.500 178.500 179.470 -0.970 RESID 44 (A): CA 55.700 55.700 54.459 1.241 RESID 44 (A): CB 18.300 18.300 17.907 0.393 RESID 44 (A): H 8.830 8.830 7.906 0.924 RESID 45 (F): N 117.300 117.300 120.161 -2.861 RESID 45 (F): HA 4.500 4.500 4.029 0.471 RESID 45 (F): C 178.300 178.300 177.138 1.162 RESID 45 (F): CA 60.600 60.600 61.983 -1.383 RESID 45 (F): CB 38.700 38.700 39.137 -0.437 RESID 45 (F): H 8.090 8.090 7.818 0.272 RESID 46 (A): N 121.600 121.600 122.600 -1.000 RESID 46 (A): HA 4.170 4.170 4.111 0.059 RESID 46 (A): C 181.400 181.400 179.639 1.761 RESID 46 (A): CA 55.000 55.000 55.133 -0.133 RESID 46 (A): CB 19.200 19.200 18.192 1.008 RESID 46 (A): H 7.780 7.780 7.733 0.047 RESID 47 (I): N 122.900 122.900 118.235 4.665 RESID 47 (I): HA 3.780 3.780 3.748 0.032 RESID 47 (I): C 177.000 177.000 177.423 -0.423 RESID 47 (I): CA 66.000 66.000 65.350 0.650 RESID 47 (I): CB 38.000 38.000 37.514 0.485 RESID 47 (I): H 8.960 8.960 7.653 1.307 RESID 48 (D): N 123.900 123.900 121.580 2.320 RESID 48 (D): HA 4.370 4.370 4.387 -0.017 RESID 48 (D): C 180.200 180.200 178.502 1.698 RESID 48 (D): CA 57.700 57.700 57.712 -0.012 RESID 48 (D): CB 40.300 40.300 40.772 -0.472 RESID 48 (D): H 8.950 8.950 8.028 0.922 RESID 49 (K): N 117.500 117.500 118.473 -0.973 RESID 49 (K): HA 4.020 4.020 4.019 0.001 RESID 49 (K): C 178.800 178.800 179.559 -0.759 RESID 49 (K): CA 58.600 58.600 58.921 -0.321 RESID 49 (K): CB 32.600 32.600 32.371 0.229 RESID 49 (K): H 7.590 7.590 7.503 0.087 RESID 50 (A): N 121.100 121.100 122.588 -1.488 RESID 50 (A): HA 4.030 4.030 4.104 -0.074 RESID 50 (A): C 179.400 179.400 179.142 0.258 RESID 50 (A): CA 54.600 54.600 54.666 -0.066 RESID 50 (A): CB 19.100 19.100 18.511 0.589 RESID 50 (A): H 8.180 8.180 7.561 0.619 RESID 51 (F): N 111.600 111.600 114.790 -3.190 RESID 51 (F): HA 4.540 4.540 4.715 -0.175 RESID 51 (F): C 176.200 176.200 175.806 0.394 RESID 51 (F): CA 58.400 58.400 58.246 0.154 RESID 51 (F): CB 40.500 40.500 39.203 1.297 RESID 51 (F): H 8.620 8.620 8.093 0.527 RESID 52 (G): N 112.100 112.100 108.315 3.785 RESID 52 (G): C 174.900 174.900 174.349 0.551 RESID 52 (G): CA 47.500 47.500 45.818 1.682 RESID 52 (G): H 8.140 8.140 7.789 0.351 RESID 53 (I): N 111.000 111.000 114.175 -3.175 RESID 53 (I): HA 4.670 4.670 4.532 0.138 RESID 53 (I): C 173.500 173.500 173.976 -0.476 RESID 53 (I): CA 58.600 58.600 58.520 0.079 RESID 53 (I): CB 42.900 42.900 40.773 2.127 RESID 53 (I): H 7.520 7.520 7.570 -0.050 RESID 54 (K): N 119.600 119.600 125.288 -5.688 RESID 54 (K): HA 4.610 4.610 4.404 0.205 RESID 54 (K): C 175.900 175.900 176.330 -0.430 RESID 54 (K): CA 53.300 53.300 55.434 -2.134 RESID 54 (K): CB 33.000 33.000 32.222 0.778 RESID 54 (K): H 7.940 7.940 8.346 -0.406 RESID 55 (L): N 130.800 130.800 129.027 1.773 RESID 55 (L): HA 3.850 3.850 4.401 -0.551 RESID 55 (L): CA 53.300 53.300 52.641 0.659 RESID 55 (L): CB 42.000 42.000 41.949 0.051 RESID 55 (L): H 10.700 10.700 8.314 2.386 RESID 56 (P): HA 4.600 4.600 4.159 0.441 RESID 56 (P): C 174.600 174.600 175.762 -1.162 RESID 56 (P): CA 61.500 61.500 61.980 -0.480 RESID 56 (P): CB 27.500 27.500 29.445 -1.945 RESID 57 (L): N 121.300 121.300 120.248 1.052 RESID 57 (L): HA 3.410 3.410 3.730 -0.320 RESID 57 (L): C 179.100 179.100 177.920 1.180 RESID 57 (L): CA 58.200 58.200 58.013 0.187 RESID 57 (L): CB 42.100 42.100 41.628 0.472 RESID 57 (L): H 7.490 7.490 7.447 0.043 RESID 58 (E): N 119.200 119.200 117.885 1.315 RESID 58 (E): HA 3.980 3.980 3.984 -0.004 RESID 58 (E): C 178.500 178.500 178.612 -0.112 RESID 58 (E): CA 59.900 59.900 60.014 -0.114 RESID 58 (E): CB 28.700 28.700 28.424 0.276 RESID 58 (E): H 8.860 8.860 8.547 0.313 RESID 59 (K): N 122.100 122.100 120.480 1.620 RESID 59 (K): HA 4.100 4.100 4.020 0.080 RESID 59 (K): C 178.700 178.700 178.712 -0.012 RESID 59 (K): CA 58.900 58.900 59.130 -0.230 RESID 59 (K): CB 32.200 32.200 32.137 0.063 RESID 59 (K): H 7.420 7.420 7.742 -0.322 RESID 60 (W): N 120.000 120.000 118.817 1.183 RESID 60 (W): HA 4.200 4.200 4.318 -0.118 RESID 60 (W): C 178.300 178.300 178.859 -0.559 RESID 60 (W): CA 57.700 57.700 58.059 -0.359 RESID 60 (W): CB 28.600 28.600 28.059 0.541 RESID 60 (W): H 8.140 8.140 8.297 -0.157 RESID 61 (T): N 113.200 113.200 115.445 -2.245 RESID 61 (T): HA 3.870 3.870 4.232 -0.362 RESID 61 (T): C 176.300 176.300 177.249 -0.949 RESID 61 (T): CA 67.100 67.100 67.266 -0.166 RESID 61 (T): CB 68.900 68.900 68.354 0.546 RESID 61 (T): H 8.390 8.390 8.205 0.185 RESID 62 (Q): N 122.300 122.300 120.271 2.029 RESID 62 (Q): HA 4.040 4.040 4.218 -0.178 RESID 62 (Q): C 177.900 177.900 178.601 -0.701 RESID 62 (Q): CA 59.000 59.000 58.472 0.528 RESID 62 (Q): CB 28.100 28.100 27.879 0.221 RESID 62 (Q): H 7.810 7.810 7.726 0.084 RESID 63 (E): N 119.000 119.000 120.186 -1.186 RESID 63 (E): HA 4.070 4.070 4.122 -0.052 RESID 63 (E): C 180.000 180.000 179.190 0.810 RESID 63 (E): CA 60.200 60.200 59.206 0.994 RESID 63 (E): CB 30.400 30.400 29.633 0.767 RESID 63 (E): H 8.410 8.410 7.988 0.422 RESID 64 (V): N 119.600 119.600 120.334 -0.734 RESID 64 (V): HA 4.120 4.120 4.064 0.056 RESID 64 (V): C 180.600 180.600 178.646 1.954 RESID 64 (V): CA 65.400 65.400 66.530 -1.130 RESID 64 (V): CB 31.900 31.900 31.686 0.214 RESID 64 (V): H 8.170 8.170 8.569 -0.399 RESID 65 (N): N 121.700 121.700 118.239 3.461 RESID 65 (N): HA 4.510 4.510 4.640 -0.130 RESID 65 (N): C 177.300 177.300 176.482 0.818 RESID 65 (N): CA 56.300 56.300 55.607 0.693 RESID 65 (N): CB 38.100 38.100 38.451 -0.351 RESID 65 (N): H 8.550 8.550 7.960 0.590 RESID 66 (D): N 118.000 118.000 119.044 -1.044 RESID 66 (D): HA 4.770 4.770 4.692 0.078 RESID 66 (D): C 177.000 177.000 176.835 0.165 RESID 66 (D): CA 54.800 54.800 54.247 0.553 RESID 66 (D): CB 41.300 41.300 41.318 -0.018 RESID 66 (D): H 8.470 8.470 7.891 0.579 RESID 67 (G): N 108.600 108.600 106.918 1.682 RESID 67 (G): C 174.800 174.800 175.095 -0.295 RESID 67 (G): CA 46.000 46.000 45.621 0.379 RESID 67 (G): H 8.100 8.100 7.662 0.438 RESID 68 (K): N 118.900 118.900 119.085 -0.185 RESID 68 (K): HA 4.310 4.310 4.339 -0.029 RESID 68 (K): C 175.100 175.100 176.411 -1.311 RESID 68 (K): CA 56.400 56.400 56.904 -0.504 RESID 68 (K): CB 33.500 33.500 33.921 -0.421 RESID 68 (K): H 8.400 8.400 8.425 -0.025 RESID 69 (A): N 120.400 120.400 121.153 -0.753 RESID 69 (A): HA 4.630 4.630 4.728 -0.098 RESID 69 (A): C 175.900 175.900 175.979 -0.079 RESID 69 (A): CA 50.500 50.500 50.923 -0.423 RESID 69 (A): CB 24.000 24.000 22.438 1.562 RESID 69 (A): H 7.490 7.490 7.816 -0.326 RESID 70 (T): N 109.700 109.700 116.344 -6.644 RESID 70 (T): HA 4.750 4.750 4.700 0.050 RESID 70 (T): C 175.600 175.600 175.876 -0.276 RESID 70 (T): CA 59.600 59.600 61.610 -2.010 RESID 70 (T): CB 70.700 70.700 70.370 0.330 RESID 70 (T): H 7.930 7.930 8.254 -0.324 RESID 71 (T): N 111.300 111.300 116.631 -5.331 RESID 71 (T): HA 4.110 4.110 4.352 -0.242 RESID 71 (T): C 177.500 177.500 176.624 0.876 RESID 71 (T): CA 65.100 65.100 66.002 -0.902 RESID 71 (T): CB 68.900 68.900 68.880 0.020 RESID 71 (T): H 9.030 9.030 8.556 0.474 RESID 72 (E): N 122.300 122.300 121.608 0.692 RESID 72 (E): HA 3.860 3.860 4.011 -0.151 RESID 72 (E): C 177.500 177.500 179.308 -1.808 RESID 72 (E): CA 59.900 59.900 59.434 0.467 RESID 72 (E): CB 29.000 29.000 28.258 0.743 RESID 72 (E): H 8.830 8.830 9.072 -0.242 RESID 73 (Q): N 116.900 116.900 117.975 -1.075 RESID 73 (Q): HA 3.630 3.630 3.802 -0.172 RESID 73 (Q): C 174.000 174.000 177.134 -3.134 RESID 73 (Q): CA 58.000 58.000 58.394 -0.394 RESID 73 (Q): CB 28.600 28.600 28.101 0.499 RESID 73 (Q): H 7.280 7.280 8.436 -1.156 RESID 74 (Y): N 112.700 112.700 113.934 -1.234 RESID 74 (Y): HA 4.080 4.080 4.190 -0.110 RESID 74 (Y): C 173.900 173.900 176.887 -2.987 RESID 74 (Y): CA 56.800 56.800 58.809 -2.009 RESID 74 (Y): CB 40.300 40.300 39.766 0.534 RESID 74 (Y): H 6.310 6.310 7.722 -1.412 RESID 75 (F): N 108.000 108.000 116.689 -8.689 RESID 75 (F): HA 4.660 4.660 4.422 0.238 RESID 75 (F): C 177.900 177.900 174.626 3.274 RESID 75 (F): CA 57.400 57.400 59.054 -1.654 RESID 75 (F): CB 39.700 39.700 39.755 -0.055 RESID 75 (F): H 7.760 7.760 7.899 -0.139 RESID 76 (V): N 120.700 120.700 120.992 -0.292 RESID 76 (V): HA 4.770 4.770 4.408 0.362 RESID 76 (V): C 180.000 180.000 176.983 3.017 RESID 76 (V): CA 62.900 62.900 61.670 1.230 RESID 76 (V): CB 31.200 31.200 31.515 -0.315 RESID 76 (V): H 7.010 7.010 7.437 -0.427 RESID 77 (L): N 131.600 131.600 128.393 3.207 RESID 77 (L): HA 4.030 4.030 4.090 -0.060 RESID 77 (L): C 179.000 179.000 179.170 -0.170 RESID 77 (L): CA 59.100 59.100 58.386 0.714 RESID 77 (L): CB 41.000 41.000 40.928 0.072 RESID 77 (L): H 8.860 8.860 8.633 0.227 RESID 78 (K): N 116.700 116.700 118.982 -2.282 RESID 78 (K): HA 4.210 4.210 3.960 0.250 RESID 78 (K): C 178.000 178.000 178.576 -0.576 RESID 78 (K): CA 59.100 59.100 58.971 0.129 RESID 78 (K): CB 31.100 31.100 31.668 -0.568 RESID 78 (K): H 9.540 9.540 8.442 1.098 RESID 79 (N): N 121.500 121.500 119.979 1.521 RESID 79 (N): HA 4.650 4.650 4.401 0.249 RESID 79 (N): C 176.200 176.200 177.549 -1.349 RESID 79 (N): CA 54.600 54.600 55.594 -0.994 RESID 79 (N): CB 37.200 37.200 37.853 -0.653 RESID 79 (N): H 7.340 7.340 7.722 -0.382 RESID 80 (L): N 124.300 124.300 121.667 2.633 RESID 80 (L): HA 4.030 4.030 4.016 0.014 RESID 80 (L): C 178.700 178.700 178.159 0.541 RESID 80 (L): CA 58.800 58.800 58.377 0.423 RESID 80 (L): CB 40.800 40.800 41.720 -0.920 RESID 80 (L): H 8.260 8.260 8.618 -0.358 RESID 81 (A): N 118.100 118.100 120.502 -2.402 RESID 81 (A): HA 3.870 3.870 3.912 -0.042 RESID 81 (A): C 177.600 177.600 179.112 -1.512 RESID 81 (A): CA 55.200 55.200 55.010 0.190 RESID 81 (A): CB 17.300 17.300 18.029 -0.729 RESID 81 (A): H 8.580 8.580 7.661 0.919 RESID 82 (A): N 119.800 119.800 120.329 -0.529 RESID 82 (A): HA 4.210 4.210 4.089 0.121 RESID 82 (A): C 180.700 180.700 179.771 0.929 RESID 82 (A): CA 55.400 55.400 54.697 0.703 RESID 82 (A): CB 17.900 17.900 18.283 -0.383 RESID 82 (A): H 7.230 7.230 7.618 -0.388 RESID 83 (R): N 118.300 118.300 119.106 -0.806 RESID 83 (R): HA 4.340 4.340 4.247 0.093 RESID 83 (R): C 180.500 180.500 179.138 1.362 RESID 83 (R): CA 58.500 58.500 57.860 0.640 RESID 83 (R): CB 31.900 31.900 29.469 2.431 RESID 83 (R): H 8.510 8.510 7.886 0.624 RESID 84 (I): N 121.300 121.300 119.882 1.418 RESID 84 (I): HA 3.380 3.380 3.676 -0.296 RESID 84 (I): C 177.300 177.300 177.699 -0.399 RESID 84 (I): CA 66.200 66.200 65.216 0.984 RESID 84 (I): CB 37.700 37.700 37.356 0.344 RESID 84 (I): H 8.340 8.340 8.129 0.211 RESID 85 (D): N 120.200 120.200 119.980 0.220 RESID 85 (D): HA 4.410 4.410 4.269 0.141 RESID 85 (D): C 180.200 180.200 178.205 1.995 RESID 85 (D): CA 58.000 58.000 57.600 0.400 RESID 85 (D): CB 39.500 39.500 41.018 -1.518 RESID 85 (D): H 8.330 8.330 7.972 0.358 RESID 86 (E): N 121.100 121.100 119.044 2.056 RESID 86 (E): HA 4.120 4.120 4.141 -0.021 RESID 86 (E): C 179.800 179.800 179.114 0.686 RESID 86 (E): CA 59.300 59.300 58.700 0.600 RESID 86 (E): CB 29.500 29.500 29.427 0.073 RESID 86 (E): H 8.060 8.060 8.047 0.013 RESID 87 (L): N 122.700 122.700 120.665 2.035 RESID 87 (L): HA 4.200 4.200 4.164 0.036 RESID 87 (L): C 180.500 180.500 179.193 1.307 RESID 87 (L): CA 58.200 58.200 57.351 0.849 RESID 87 (L): CB 42.100 42.100 42.004 0.096 RESID 87 (L): H 8.090 8.090 7.570 0.520 RESID 88 (V): N 122.800 122.800 119.350 3.450 RESID 88 (V): HA 3.540 3.540 3.762 -0.222 RESID 88 (V): C 179.200 179.200 178.043 1.157 RESID 88 (V): CA 66.800 66.800 65.499 1.301 RESID 88 (V): CB 32.300 32.300 30.925 1.375 RESID 88 (V): H 9.030 9.030 7.953 1.077 RESID 89 (A): N 122.900 122.900 122.078 0.822 RESID 89 (A): HA 4.220 4.220 4.115 0.105 RESID 89 (A): C 180.000 180.000 179.285 0.715 RESID 89 (A): CA 54.700 54.700 54.975 -0.275 RESID 89 (A): CB 18.000 18.000 18.185 -0.185 RESID 89 (A): H 8.170 8.170 7.855 0.315 RESID 90 (A): N 120.100 120.100 120.494 -0.394 RESID 90 (A): HA 4.270 4.270 4.104 0.166 RESID 90 (A): C 179.200 179.200 178.989 0.211 RESID 90 (A): CA 53.900 53.900 54.456 -0.556 RESID 90 (A): CB 18.500 18.500 18.337 0.163 RESID 90 (A): H 7.820 7.820 7.675 0.145 RESID 91 (K): N 118.900 118.900 118.704 0.196 RESID 91 (K): HA 4.190 4.190 4.172 0.018 RESID 91 (K): C 178.400 178.400 178.476 -0.076 RESID 91 (K): CA 58.500 58.500 57.471 1.029 RESID 91 (K): CB 32.400 32.400 32.704 -0.304 RESID 91 (K): H 7.660 7.660 7.724 -0.064 RESID 92 (G): N 107.200 107.200 108.073 -0.873 RESID 92 (G): C 174.700 174.700 175.189 -0.489 RESID 92 (G): CA 46.000 46.000 46.149 -0.149 RESID 92 (G): H 8.090 8.090 7.828 0.262 RESID 93 (A): N 123.300 123.300 122.097 1.203 RESID 93 (A): HA 4.320 4.320 4.406 -0.086 RESID 93 (A): C 178.300 178.300 176.627 1.673 RESID 93 (A): CA 53.100 53.100 51.229 1.871 RESID 93 (A): CB 19.000 19.000 18.716 0.284 RESID 93 (A): H 7.900 7.900 7.422 0.478 RESID 94 (L): N 119.800 119.800 118.541 1.259 RESID 94 (L): HA 4.290 4.290 3.948 0.342 RESID 94 (L): C 177.900 177.900 175.646 2.254 RESID 94 (L): CA 55.900 55.900 54.324 1.576 RESID 94 (L): CB 42.300 42.300 40.986 1.314 RESID 94 (L): H 7.940 7.940 7.229 0.711 RESID 95 (E): N 120.100 120.100 122.243 -2.143 RESID 95 (E): HA 4.190 4.190 3.815 0.375 RESID 95 (E): C 176.500 176.500 176.437 0.063 RESID 95 (E): CA 56.900 56.900 56.217 0.683 RESID 95 (E): CB 30.200 30.200 29.501 0.699 RESID 95 (E): H 8.130 8.130 8.331 -0.201 RESID 96 (H): N 119.200 119.200 124.217 -5.017 RESID 96 (H): CA 56.300 56.300 56.354 -0.054 RESID 96 (H): CB 30.300 30.300 28.579 1.721 RESID 96 (H): H 8.160 8.160 8.301 -0.141 N HA C CA CB H RESID 3 (S): -1.680 0.235 -1.169 -0.221 0.434 0.698 RESID 4 (T): 1.742 -0.093 -0.363 0.641 -1.403 -0.067 RESID 5 (F): -1.358 -0.499 ----- 1.320 0.328 0.585 RESID 6 (D): 1.122 -0.220 0.459 -0.413 0.556 -0.356 RESID 7 (R): -0.312 -0.011 0.642 0.701 1.207 0.313 RESID 8 (V): 0.406 -0.202 -1.037 0.093 0.193 0.126 RESID 9 (A): 2.015 -0.239 -0.574 0.348 -0.486 0.709 RESID 10 (T): -1.621 -0.202 -1.064 -0.419 0.391 0.145 RESID 11 (I): 0.273 0.234 1.975 -0.072 0.901 -0.261 RESID 12 (I): 3.247 -0.254 -0.876 1.731 0.457 0.769 RESID 13 (A): -0.410 0.043 1.111 0.482 0.238 0.356 RESID 14 (E): -0.973 0.009 0.487 0.269 0.692 0.163 RESID 15 (T): 1.163 -0.094 0.444 1.389 -0.065 0.406 RESID 16 (C): -1.925 -0.231 -0.065 1.454 1.474 0.143 RESID 17 (D): -0.488 -0.017 -0.188 0.064 -0.980 -0.207 RESID 18 (I): -1.569 0.008 5.346 0.841 3.467 -0.136 RESID 19 (P): ----- -0.054 ----- -0.176 -0.026 ----- RESID 20 (R): 2.702 -0.113 0.275 -0.506 -0.545 0.377 RESID 21 (E): 1.777 0.162 0.158 -0.084 -0.456 1.249 RESID 22 (T): 0.874 -0.000 -1.977 -0.078 0.670 0.284 RESID 23 (I): -2.892 -0.082 -1.419 0.740 1.059 0.290 RESID 24 (T): -1.814 0.388 ----- -0.063 0.401 0.566 RESID 25 (P): ----- -0.012 -0.985 0.593 0.369 ----- RESID 26 (E): -5.000 -0.175 1.165 1.046 0.449 -1.009 RESID 27 (S): 2.205 -0.194 -1.327 3.429 -0.106 0.608 RESID 28 (H): 0.915 -0.079 2.477 0.297 1.311 1.774 RESID 29 (A): -1.296 -0.049 -2.661 0.355 0.101 0.531 RESID 30 (I): -3.110 -0.179 -0.617 -0.870 0.564 0.789 RESID 31 (D): 1.386 -0.164 ----- 0.547 -1.149 0.208 RESID 32 (D): -4.273 0.519 -0.900 -0.072 0.509 0.494 RESID 33 (L): -5.331 0.171 -0.753 -0.958 -1.475 -0.898 RESID 34 (G): -0.445 ----- 0.114 1.253 ----- -0.993 RESID 35 (I): 0.869 -0.186 0.281 1.833 -1.981 -0.028 RESID 36 (D): -1.163 0.281 -0.237 -2.229 -0.775 0.231 RESID 37 (S): -6.135 -0.232 -1.149 -0.330 2.728 0.136 RESID 38 (L): 2.563 -0.028 1.885 0.325 -0.602 -0.234 RESID 39 (D): 2.401 -0.120 0.603 0.036 -0.043 0.794 RESID 40 (F): -2.472 -0.340 0.680 1.757 -0.958 0.335 RESID 41 (L): -0.620 0.064 0.692 0.558 -0.248 -0.434 RESID 42 (D): 0.287 0.219 1.334 0.346 -0.615 -0.228 RESID 43 (I): 3.063 -0.187 -0.671 0.492 0.141 0.877 RESID 44 (A): 0.920 -0.187 -0.970 1.241 0.393 0.924 RESID 45 (F): -2.861 0.471 1.162 -1.383 -0.437 0.272 RESID 46 (A): -1.000 0.059 1.761 -0.133 1.008 0.047 RESID 47 (I): 4.665 0.032 -0.423 0.650 0.485 1.307 RESID 48 (D): 2.320 -0.017 1.698 -0.012 -0.472 0.922 RESID 49 (K): -0.973 0.001 -0.759 -0.321 0.229 0.087 RESID 50 (A): -1.488 -0.074 0.258 -0.066 0.589 0.619 RESID 51 (F): -3.190 -0.175 0.394 0.154 1.297 0.527 RESID 52 (G): 3.785 ----- 0.551 1.682 ----- 0.351 RESID 53 (I): -3.175 0.138 -0.476 0.079 2.127 -0.050 RESID 54 (K): -5.688 0.205 -0.430 -2.134 0.778 -0.406 RESID 55 (L): 1.773 -0.551 ----- 0.659 0.051 2.386 RESID 56 (P): ----- 0.441 -1.162 -0.480 -1.945 ----- RESID 57 (L): 1.052 -0.320 1.180 0.187 0.472 0.043 RESID 58 (E): 1.315 -0.004 -0.112 -0.114 0.276 0.313 RESID 59 (K): 1.620 0.080 -0.012 -0.230 0.063 -0.322 RESID 60 (W): 1.183 -0.118 -0.559 -0.359 0.541 -0.157 RESID 61 (T): -2.245 -0.362 -0.949 -0.166 0.546 0.185 RESID 62 (Q): 2.029 -0.178 -0.701 0.528 0.221 0.084 RESID 63 (E): -1.186 -0.052 0.810 0.994 0.767 0.422 RESID 64 (V): -0.734 0.056 1.954 -1.130 0.214 -0.399 RESID 65 (N): 3.461 -0.130 0.818 0.693 -0.351 0.590 RESID 66 (D): -1.044 0.078 0.165 0.553 -0.018 0.579 RESID 67 (G): 1.682 ----- -0.295 0.379 ----- 0.438 RESID 68 (K): -0.185 -0.029 -1.311 -0.504 -0.421 -0.025 RESID 69 (A): -0.753 -0.098 -0.079 -0.423 1.562 -0.326 RESID 70 (T): -6.644 0.050 -0.276 -2.010 0.330 -0.324 RESID 71 (T): -5.331 -0.242 0.876 -0.902 0.020 0.474 RESID 72 (E): 0.692 -0.151 -1.808 0.467 0.743 -0.242 RESID 73 (Q): -1.075 -0.172 -3.134 -0.394 0.499 -1.156 RESID 74 (Y): -1.234 -0.110 -2.987 -2.009 0.534 -1.412 RESID 75 (F): -8.689 0.238 3.274 -1.654 -0.055 -0.139 RESID 76 (V): -0.292 0.362 3.017 1.230 -0.315 -0.427 RESID 77 (L): 3.207 -0.060 -0.170 0.714 0.072 0.227 RESID 78 (K): -2.282 0.250 -0.576 0.129 -0.568 1.098 RESID 79 (N): 1.521 0.249 -1.349 -0.994 -0.653 -0.382 RESID 80 (L): 2.633 0.014 0.541 0.423 -0.920 -0.358 RESID 81 (A): -2.402 -0.042 -1.512 0.190 -0.729 0.919 RESID 82 (A): -0.529 0.121 0.929 0.703 -0.383 -0.388 RESID 83 (R): -0.806 0.093 1.362 0.640 2.431 0.624 RESID 84 (I): 1.418 -0.296 -0.399 0.984 0.344 0.211 RESID 85 (D): 0.220 0.141 1.995 0.400 -1.518 0.358 RESID 86 (E): 2.056 -0.021 0.686 0.600 0.073 0.013 RESID 87 (L): 2.035 0.036 1.307 0.849 0.096 0.520 RESID 88 (V): 3.450 -0.222 1.157 1.301 1.375 1.077 RESID 89 (A): 0.822 0.105 0.715 -0.275 -0.185 0.315 RESID 90 (A): -0.394 0.166 0.211 -0.556 0.163 0.145 RESID 91 (K): 0.196 0.018 -0.076 1.029 -0.304 -0.064 RESID 92 (G): -0.873 ----- -0.489 -0.149 ----- 0.262 RESID 93 (A): 1.203 -0.086 1.673 1.871 0.284 0.478 RESID 94 (L): 1.259 0.342 2.254 1.576 1.314 0.711 RESID 95 (E): -2.143 0.375 0.063 0.683 0.699 -0.201 RESID 96 (H): -5.017 ----- ----- -0.054 1.721 -0.141 DATA CS_STAT_INFO N RMS: 2.571 ppm Count: 91 Average Difference: 0.347 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 98 Average Difference: -0.014 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.346 ppm Count: 89 Average Difference: -0.130 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 95 Average Difference: -0.227 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 91 Average Difference: -0.225 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 91 Average Difference: -0.217 +/- 0.588 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.487 0.093 RESID 2 (T): C 174.500 174.500 175.308 -0.808 RESID 2 (T): CA 61.700 61.700 62.562 -0.862 RESID 2 (T): CB 70.400 70.400 68.096 2.304 RESID 3 (S): N 120.600 120.600 119.611 0.989 RESID 3 (S): HA 4.770 4.770 3.957 0.813 RESID 3 (S): C 175.100 175.100 175.748 -0.648 RESID 3 (S): CA 58.300 58.300 62.328 -4.028 RESID 3 (S): CB 65.000 65.000 62.110 2.890 RESID 3 (S): H 9.090 9.090 8.657 0.433 RESID 4 (T): N 120.500 120.500 118.100 2.400 RESID 4 (T): HA 4.230 4.230 4.382 -0.152 RESID 4 (T): C 176.200 176.200 176.653 -0.453 RESID 4 (T): CA 67.700 67.700 65.587 2.113 RESID 4 (T): CB 67.500 67.500 68.675 -1.175 RESID 4 (T): H 8.890 8.890 8.278 0.612 RESID 5 (F): N 121.100 121.100 122.828 -1.728 RESID 5 (F): HA 3.800 3.800 4.183 -0.383 RESID 5 (F): CA 62.700 62.700 60.956 1.744 RESID 5 (F): CB 38.700 38.700 38.706 -0.006 RESID 5 (F): H 9.110 9.110 8.103 1.007 RESID 6 (D): N 119.800 119.800 118.985 0.815 RESID 6 (D): HA 3.840 3.840 3.951 -0.111 RESID 6 (D): C 179.200 179.200 177.993 1.207 RESID 6 (D): CA 57.900 57.900 57.422 0.478 RESID 6 (D): CB 40.900 40.900 40.970 -0.070 RESID 6 (D): H 8.120 8.120 8.021 0.099 RESID 7 (R): N 119.200 119.200 118.394 0.806 RESID 7 (R): HA 4.070 4.070 4.070 0.000 RESID 7 (R): C 179.400 179.400 178.884 0.516 RESID 7 (R): CA 59.300 59.300 58.047 1.253 RESID 7 (R): CB 31.100 31.100 29.715 1.385 RESID 7 (R): H 8.020 8.020 7.688 0.332 RESID 8 (V): N 120.600 120.600 119.806 0.794 RESID 8 (V): HA 3.510 3.510 3.800 -0.290 RESID 8 (V): C 176.800 176.800 177.971 -1.171 RESID 8 (V): CA 67.000 67.000 65.817 1.183 RESID 8 (V): CB 31.600 31.600 30.760 0.840 RESID 8 (V): H 8.520 8.520 8.055 0.465 RESID 9 (A): N 122.800 122.800 122.192 0.608 RESID 9 (A): HA 3.670 3.670 3.851 -0.181 RESID 9 (A): C 179.000 179.000 179.358 -0.358 RESID 9 (A): CA 55.800 55.800 55.180 0.620 RESID 9 (A): CB 17.200 17.200 17.855 -0.655 RESID 9 (A): H 8.920 8.920 8.301 0.619 RESID 10 (T): N 114.300 114.300 116.700 -2.400 RESID 10 (T): HA 3.800 3.800 3.925 -0.125 RESID 10 (T): C 175.500 175.500 176.508 -1.008 RESID 10 (T): CA 67.400 67.400 67.384 0.016 RESID 10 (T): CB 68.900 68.900 68.710 0.190 RESID 10 (T): H 7.790 7.790 7.494 0.296 RESID 11 (I): N 122.100 122.100 121.676 0.424 RESID 11 (I): HA 3.880 3.880 3.635 0.245 RESID 11 (I): C 179.700 179.700 178.186 1.514 RESID 11 (I): CA 65.500 65.500 65.566 -0.065 RESID 11 (I): CB 38.600 38.600 37.692 0.908 RESID 11 (I): H 7.760 7.760 7.717 0.043 RESID 12 (I): N 123.100 123.100 119.587 3.513 RESID 12 (I): HA 3.410 3.410 3.734 -0.324 RESID 12 (I): C 176.800 176.800 177.858 -1.058 RESID 12 (I): CA 67.000 67.000 65.123 1.877 RESID 12 (I): CB 37.900 37.900 37.685 0.215 RESID 12 (I): H 8.750 8.750 7.951 0.799 RESID 13 (A): N 122.600 122.600 123.114 -0.514 RESID 13 (A): HA 4.280 4.280 4.279 0.001 RESID 13 (A): C 180.700 180.700 180.196 0.504 RESID 13 (A): CA 55.700 55.700 55.090 0.610 RESID 13 (A): CB 18.600 18.600 18.347 0.253 RESID 13 (A): H 8.430 8.430 7.956 0.474 RESID 14 (E): N 114.500 114.500 117.166 -2.666 RESID 14 (E): HA 4.190 4.190 4.126 0.064 RESID 14 (E): C 179.100 179.100 179.102 -0.002 RESID 14 (E): CA 58.400 58.400 58.349 0.051 RESID 14 (E): CB 30.000 30.000 29.312 0.688 RESID 14 (E): H 8.290 8.290 8.188 0.102 RESID 15 (T): N 115.500 115.500 113.849 1.651 RESID 15 (T): HA 4.080 4.080 4.151 -0.071 RESID 15 (T): C 176.200 176.200 175.906 0.294 RESID 15 (T): CA 66.500 66.500 65.558 0.942 RESID 15 (T): CB 69.400 69.400 69.464 -0.064 RESID 15 (T): H 8.390 8.390 7.933 0.457 RESID 16 (C): N 116.000 116.000 117.973 -1.973 RESID 16 (C): HA 4.570 4.570 4.684 -0.114 RESID 16 (C): C 173.700 173.700 174.531 -0.831 RESID 16 (C): CA 59.200 59.200 59.380 -0.180 RESID 16 (C): CB 29.600 29.600 29.680 -0.080 RESID 16 (C): H 8.130 8.130 8.131 -0.001 RESID 17 (D): N 119.900 119.900 118.712 1.188 RESID 17 (D): HA 4.410 4.410 4.377 0.033 RESID 17 (D): C 174.700 174.700 174.683 0.017 RESID 17 (D): CA 55.200 55.200 55.367 -0.167 RESID 17 (D): CB 38.900 38.900 39.324 -0.424 RESID 17 (D): H 7.740 7.740 8.026 -0.286 RESID 18 (I): N 119.100 119.100 120.505 -1.405 RESID 18 (I): HA 4.590 4.590 4.497 0.093 RESID 18 (I): C 179.400 179.400 174.444 4.956 RESID 18 (I): CA 57.800 57.800 57.591 0.209 RESID 18 (I): CB 42.000 42.000 39.287 2.713 RESID 18 (I): H 7.410 7.410 7.545 -0.135 RESID 19 (P): HA 4.370 4.370 4.594 -0.224 RESID 19 (P): CA 63.100 63.100 62.825 0.274 RESID 19 (P): CB 32.100 32.100 33.022 -0.922 RESID 20 (R): N 129.100 129.100 125.626 3.474 RESID 20 (R): HA 3.860 3.860 3.863 -0.003 RESID 20 (R): C 178.500 178.500 178.689 -0.189 RESID 20 (R): CA 58.800 58.800 59.381 -0.581 RESID 20 (R): CB 29.500 29.500 29.735 -0.235 RESID 20 (R): H 9.150 9.150 8.869 0.281 RESID 21 (E): N 117.300 117.300 114.811 2.489 RESID 21 (E): HA 4.300 4.300 4.153 0.147 RESID 21 (E): C 177.200 177.200 177.067 0.133 RESID 21 (E): CA 58.600 58.600 58.688 -0.088 RESID 21 (E): CB 28.500 28.500 29.001 -0.501 RESID 21 (E): H 9.820 9.820 8.558 1.262 RESID 22 (T): N 110.200 110.200 109.434 0.766 RESID 22 (T): HA 4.340 4.340 4.407 -0.067 RESID 22 (T): C 173.000 173.000 174.887 -1.887 RESID 22 (T): CA 62.300 62.300 62.188 0.112 RESID 22 (T): CB 70.000 70.000 69.266 0.734 RESID 22 (T): H 7.780 7.780 7.577 0.203 RESID 23 (I): N 122.600 122.600 125.196 -2.596 RESID 23 (I): HA 4.000 4.000 4.321 -0.321 RESID 23 (I): C 174.700 174.700 175.753 -1.053 RESID 23 (I): CA 62.600 62.600 60.862 1.738 RESID 23 (I): CB 38.500 38.500 37.160 1.339 RESID 23 (I): H 7.590 7.590 7.340 0.250 RESID 24 (T): N 118.600 118.600 120.058 -1.458 RESID 24 (T): HA 5.290 5.290 4.841 0.449 RESID 24 (T): CA 59.000 59.000 59.196 -0.196 RESID 24 (T): CB 69.800 69.800 69.025 0.775 RESID 24 (T): H 8.580 8.580 7.871 0.709 RESID 25 (P): HA 3.770 3.770 3.251 0.519 RESID 25 (P): C 176.200 176.200 177.229 -1.029 RESID 25 (P): CA 64.900 64.900 64.322 0.578 RESID 25 (P): CB 31.800 31.800 31.285 0.515 RESID 26 (E): N 110.900 110.900 112.933 -2.033 RESID 26 (E): HA 4.170 4.170 4.247 -0.077 RESID 26 (E): C 176.900 176.900 176.272 0.628 RESID 26 (E): CA 56.300 56.300 55.374 0.926 RESID 26 (E): CB 29.500 29.500 28.422 1.078 RESID 26 (E): H 7.380 7.380 8.432 -1.052 RESID 27 (S): N 118.100 118.100 116.555 1.545 RESID 27 (S): HA 4.300 4.300 4.366 -0.066 RESID 27 (S): C 172.100 172.100 173.812 -1.712 RESID 27 (S): CA 61.000 61.000 58.325 2.675 RESID 27 (S): CB 64.200 64.200 64.301 -0.101 RESID 27 (S): H 8.040 8.040 7.369 0.671 RESID 28 (H): N 128.200 128.200 127.011 1.189 RESID 28 (H): HA 4.740 4.740 5.026 -0.286 RESID 28 (H): C 178.200 178.200 175.993 2.207 RESID 28 (H): CA 56.300 56.300 56.082 0.218 RESID 28 (H): CB 32.600 32.600 31.345 1.255 RESID 28 (H): H 10.680 10.680 8.787 1.893 RESID 29 (A): N 130.100 130.100 131.402 -1.302 RESID 29 (A): HA 3.950 3.950 4.010 -0.060 RESID 29 (A): C 175.700 175.700 178.274 -2.574 RESID 29 (A): CA 55.900 55.900 55.588 0.312 RESID 29 (A): CB 18.800 18.800 18.880 -0.080 RESID 29 (A): H 9.270 9.270 8.753 0.517 RESID 30 (I): N 113.300 113.300 116.890 -3.590 RESID 30 (I): HA 4.210 4.210 4.183 0.027 RESID 30 (I): C 177.200 177.200 177.876 -0.676 RESID 30 (I): CA 62.900 62.900 64.057 -1.157 RESID 30 (I): CB 39.100 39.100 38.396 0.704 RESID 30 (I): H 8.540 8.540 7.528 1.012 RESID 31 (D): N 120.600 120.600 119.264 1.336 RESID 31 (D): HA 4.180 4.180 4.355 -0.175 RESID 31 (D): CA 57.500 57.500 57.285 0.215 RESID 31 (D): CB 40.000 40.000 41.096 -1.096 RESID 31 (D): H 8.480 8.480 8.382 0.098 RESID 32 (D): N 114.200 114.200 118.679 -4.479 RESID 32 (D): HA 5.060 5.060 4.574 0.486 RESID 32 (D): C 177.500 177.500 178.422 -0.922 RESID 32 (D): CA 56.000 56.000 56.272 -0.272 RESID 32 (D): CB 42.200 42.200 41.702 0.498 RESID 32 (D): H 8.450 8.450 8.101 0.349 RESID 33 (L): N 114.000 114.000 119.005 -5.005 RESID 33 (L): HA 4.470 4.470 4.255 0.215 RESID 33 (L): C 177.400 177.400 178.006 -0.606 RESID 33 (L): CA 54.900 54.900 56.070 -1.170 RESID 33 (L): CB 41.200 41.200 42.418 -1.218 RESID 33 (L): H 7.230 7.230 7.784 -0.554 RESID 34 (G): N 107.000 107.000 106.926 0.074 RESID 34 (G): C 174.500 174.500 174.198 0.302 RESID 34 (G): CA 46.900 46.900 45.323 1.577 RESID 34 (G): H 7.330 7.330 7.934 -0.604 RESID 35 (I): N 120.700 120.700 120.820 -0.120 RESID 35 (I): HA 4.110 4.110 4.299 -0.189 RESID 35 (I): C 175.300 175.300 174.917 0.383 RESID 35 (I): CA 62.000 62.000 59.819 2.181 RESID 35 (I): CB 37.900 37.900 39.358 -1.458 RESID 35 (I): H 7.820 7.820 8.011 -0.191 RESID 36 (D): N 126.800 126.800 127.698 -0.898 RESID 36 (D): HA 4.840 4.840 4.621 0.219 RESID 36 (D): C 177.100 177.100 177.092 0.008 RESID 36 (D): CA 52.600 52.600 54.712 -2.111 RESID 36 (D): CB 42.500 42.500 42.236 0.265 RESID 36 (D): H 8.780 8.780 8.206 0.574 RESID 37 (S): N 114.000 114.000 115.866 -1.866 RESID 37 (S): HA 4.170 4.170 4.484 -0.314 RESID 37 (S): C 175.700 175.700 176.872 -1.172 RESID 37 (S): CA 60.700 60.700 61.484 -0.784 RESID 37 (S): CB 65.800 65.800 62.905 2.895 RESID 37 (S): H 8.750 8.750 8.541 0.209 RESID 38 (L): N 123.200 123.200 120.598 2.602 RESID 38 (L): HA 4.220 4.220 4.232 -0.012 RESID 38 (L): C 180.200 180.200 178.716 1.484 RESID 38 (L): CA 57.800 57.800 57.600 0.200 RESID 38 (L): CB 41.000 41.000 41.337 -0.337 RESID 38 (L): H 8.030 8.030 8.136 -0.106 RESID 39 (D): N 121.500 121.500 118.891 2.609 RESID 39 (D): HA 4.440 4.440 4.544 -0.104 RESID 39 (D): C 179.000 179.000 178.628 0.372 RESID 39 (D): CA 57.200 57.200 57.294 -0.094 RESID 39 (D): CB 41.200 41.200 40.910 0.290 RESID 39 (D): H 8.390 8.390 7.514 0.876 RESID 40 (F): N 118.900 118.900 121.283 -2.383 RESID 40 (F): HA 4.050 4.050 4.345 -0.295 RESID 40 (F): C 177.500 177.500 176.991 0.509 RESID 40 (F): CA 61.800 61.800 60.109 1.691 RESID 40 (F): CB 38.400 38.400 39.248 -0.848 RESID 40 (F): H 8.640 8.640 8.275 0.365 RESID 41 (L): N 118.800 118.800 120.152 -1.352 RESID 41 (L): HA 3.980 3.980 3.731 0.249 RESID 41 (L): C 179.300 179.300 178.575 0.725 RESID 41 (L): CA 58.400 58.400 58.375 0.025 RESID 41 (L): CB 41.000 41.000 41.158 -0.158 RESID 41 (L): H 7.660 7.660 8.054 -0.394 RESID 42 (D): N 119.700 119.700 118.903 0.797 RESID 42 (D): HA 4.590 4.590 4.573 0.017 RESID 42 (D): C 179.800 179.800 178.781 1.019 RESID 42 (D): CA 57.600 57.600 57.279 0.321 RESID 42 (D): CB 40.300 40.300 40.784 -0.484 RESID 42 (D): H 7.320 7.320 7.811 -0.491 RESID 43 (I): N 122.700 122.700 119.471 3.229 RESID 43 (I): HA 3.520 3.520 3.719 -0.199 RESID 43 (I): C 177.100 177.100 177.730 -0.630 RESID 43 (I): CA 65.200 65.200 64.859 0.341 RESID 43 (I): CB 37.900 37.900 37.727 0.173 RESID 43 (I): H 8.090 8.090 7.367 0.723 RESID 44 (A): N 122.600 122.600 122.287 0.313 RESID 44 (A): HA 3.860 3.860 3.931 -0.071 RESID 44 (A): C 178.500 178.500 179.629 -1.129 RESID 44 (A): CA 55.700 55.700 54.532 1.168 RESID 44 (A): CB 18.300 18.300 17.774 0.526 RESID 44 (A): H 8.830 8.830 7.774 1.056 RESID 45 (F): N 117.300 117.300 118.696 -1.396 RESID 45 (F): HA 4.500 4.500 4.180 0.320 RESID 45 (F): C 178.300 178.300 177.559 0.741 RESID 45 (F): CA 60.600 60.600 61.343 -0.743 RESID 45 (F): CB 38.700 38.700 38.706 -0.006 RESID 45 (F): H 8.090 8.090 8.216 -0.126 RESID 46 (A): N 121.600 121.600 123.564 -1.964 RESID 46 (A): HA 4.170 4.170 4.128 0.042 RESID 46 (A): C 181.400 181.400 179.603 1.797 RESID 46 (A): CA 55.000 55.000 55.226 -0.226 RESID 46 (A): CB 19.200 19.200 18.108 1.092 RESID 46 (A): H 7.780 7.780 7.868 -0.088 RESID 47 (I): N 122.900 122.900 118.540 4.360 RESID 47 (I): HA 3.780 3.780 3.792 -0.012 RESID 47 (I): C 177.000 177.000 177.538 -0.538 RESID 47 (I): CA 66.000 66.000 65.650 0.350 RESID 47 (I): CB 38.000 38.000 37.531 0.469 RESID 47 (I): H 8.960 8.960 8.172 0.788 RESID 48 (D): N 123.900 123.900 120.749 3.151 RESID 48 (D): HA 4.370 4.370 4.266 0.104 RESID 48 (D): C 180.200 180.200 178.490 1.710 RESID 48 (D): CA 57.700 57.700 58.216 -0.516 RESID 48 (D): CB 40.300 40.300 40.843 -0.543 RESID 48 (D): H 8.950 8.950 8.105 0.845 RESID 49 (K): N 117.500 117.500 118.040 -0.540 RESID 49 (K): HA 4.020 4.020 4.198 -0.178 RESID 49 (K): C 178.800 178.800 179.201 -0.401 RESID 49 (K): CA 58.600 58.600 58.533 0.067 RESID 49 (K): CB 32.600 32.600 32.570 0.030 RESID 49 (K): H 7.590 7.590 7.781 -0.191 RESID 50 (A): N 121.100 121.100 122.514 -1.414 RESID 50 (A): HA 4.030 4.030 4.159 -0.129 RESID 50 (A): C 179.400 179.400 179.168 0.232 RESID 50 (A): CA 54.600 54.600 54.616 -0.016 RESID 50 (A): CB 19.100 19.100 18.713 0.387 RESID 50 (A): H 8.180 8.180 7.813 0.367 RESID 51 (F): N 111.600 111.600 115.729 -4.129 RESID 51 (F): HA 4.540 4.540 4.520 0.020 RESID 51 (F): C 176.200 176.200 175.799 0.401 RESID 51 (F): CA 58.400 58.400 58.323 0.077 RESID 51 (F): CB 40.500 40.500 39.206 1.294 RESID 51 (F): H 8.620 8.620 8.104 0.516 RESID 52 (G): N 112.100 112.100 108.225 3.875 RESID 52 (G): C 174.900 174.900 174.471 0.429 RESID 52 (G): CA 47.500 47.500 45.953 1.547 RESID 52 (G): H 8.140 8.140 7.649 0.491 RESID 53 (I): N 111.000 111.000 113.380 -2.380 RESID 53 (I): HA 4.670 4.670 4.543 0.127 RESID 53 (I): C 173.500 173.500 174.136 -0.636 RESID 53 (I): CA 58.600 58.600 58.627 -0.027 RESID 53 (I): CB 42.900 42.900 41.095 1.805 RESID 53 (I): H 7.520 7.520 7.859 -0.339 RESID 54 (K): N 119.600 119.600 120.252 -0.652 RESID 54 (K): HA 4.610 4.610 4.754 -0.144 RESID 54 (K): C 175.900 175.900 175.321 0.579 RESID 54 (K): CA 53.300 53.300 54.444 -1.144 RESID 54 (K): CB 33.000 33.000 33.398 -0.398 RESID 54 (K): H 7.940 7.940 8.153 -0.213 RESID 55 (L): N 130.800 130.800 126.036 4.764 RESID 55 (L): HA 3.850 3.850 4.597 -0.747 RESID 55 (L): CA 53.300 53.300 52.044 1.256 RESID 55 (L): CB 42.000 42.000 42.044 -0.044 RESID 55 (L): H 10.700 10.700 8.133 2.567 RESID 56 (P): HA 4.600 4.600 4.190 0.410 RESID 56 (P): C 174.600 174.600 175.875 -1.275 RESID 56 (P): CA 61.500 61.500 61.837 -0.337 RESID 56 (P): CB 27.500 27.500 30.094 -2.594 RESID 57 (L): N 121.300 121.300 122.841 -1.541 RESID 57 (L): HA 3.410 3.410 4.071 -0.661 RESID 57 (L): C 179.100 179.100 178.016 1.084 RESID 57 (L): CA 58.200 58.200 58.027 0.173 RESID 57 (L): CB 42.100 42.100 41.812 0.287 RESID 57 (L): H 7.490 7.490 7.813 -0.323 RESID 58 (E): N 119.200 119.200 118.290 0.910 RESID 58 (E): HA 3.980 3.980 3.965 0.015 RESID 58 (E): C 178.500 178.500 178.713 -0.213 RESID 58 (E): CA 59.900 59.900 59.687 0.213 RESID 58 (E): CB 28.700 28.700 28.729 -0.029 RESID 58 (E): H 8.860 8.860 8.496 0.364 RESID 59 (K): N 122.100 122.100 120.361 1.739 RESID 59 (K): HA 4.100 4.100 4.034 0.066 RESID 59 (K): C 178.700 178.700 178.840 -0.140 RESID 59 (K): CA 58.900 58.900 58.905 -0.005 RESID 59 (K): CB 32.200 32.200 31.893 0.307 RESID 59 (K): H 7.420 7.420 7.919 -0.499 RESID 60 (W): N 120.000 120.000 118.569 1.431 RESID 60 (W): HA 4.200 4.200 4.547 -0.347 RESID 60 (W): C 178.300 178.300 179.244 -0.944 RESID 60 (W): CA 57.700 57.700 57.964 -0.264 RESID 60 (W): CB 28.600 28.600 27.870 0.730 RESID 60 (W): H 8.140 8.140 7.949 0.191 RESID 61 (T): N 113.200 113.200 115.747 -2.547 RESID 61 (T): HA 3.870 3.870 4.113 -0.243 RESID 61 (T): C 176.300 176.300 176.883 -0.583 RESID 61 (T): CA 67.100 67.100 67.242 -0.142 RESID 61 (T): CB 68.900 68.900 68.185 0.715 RESID 61 (T): H 8.390 8.390 8.222 0.168 RESID 62 (Q): N 122.300 122.300 119.672 2.628 RESID 62 (Q): HA 4.040 4.040 4.200 -0.160 RESID 62 (Q): C 177.900 177.900 178.651 -0.751 RESID 62 (Q): CA 59.000 59.000 58.448 0.552 RESID 62 (Q): CB 28.100 28.100 27.992 0.107 RESID 62 (Q): H 7.810 7.810 7.776 0.034 RESID 63 (E): N 119.000 119.000 120.567 -1.567 RESID 63 (E): HA 4.070 4.070 4.134 -0.064 RESID 63 (E): C 180.000 180.000 179.581 0.419 RESID 63 (E): CA 60.200 60.200 59.391 0.809 RESID 63 (E): CB 30.400 30.400 29.735 0.664 RESID 63 (E): H 8.410 8.410 7.832 0.578 RESID 64 (V): N 119.600 119.600 120.213 -0.613 RESID 64 (V): HA 4.120 4.120 4.188 -0.068 RESID 64 (V): C 180.600 180.600 178.832 1.768 RESID 64 (V): CA 65.400 65.400 66.062 -0.662 RESID 64 (V): CB 31.900 31.900 31.555 0.345 RESID 64 (V): H 8.170 8.170 8.429 -0.259 RESID 65 (N): N 121.700 121.700 118.387 3.313 RESID 65 (N): HA 4.510 4.510 4.593 -0.083 RESID 65 (N): C 177.300 177.300 176.634 0.666 RESID 65 (N): CA 56.300 56.300 55.632 0.668 RESID 65 (N): CB 38.100 38.100 38.170 -0.070 RESID 65 (N): H 8.550 8.550 8.047 0.503 RESID 66 (D): N 118.000 118.000 118.236 -0.236 RESID 66 (D): HA 4.770 4.770 4.681 0.089 RESID 66 (D): C 177.000 177.000 177.129 -0.129 RESID 66 (D): CA 54.800 54.800 54.441 0.359 RESID 66 (D): CB 41.300 41.300 41.714 -0.414 RESID 66 (D): H 8.470 8.470 7.851 0.619 RESID 67 (G): N 108.600 108.600 108.497 0.103 RESID 67 (G): C 174.800 174.800 175.682 -0.882 RESID 67 (G): CA 46.000 46.000 45.894 0.106 RESID 67 (G): H 8.100 8.100 7.763 0.337 RESID 68 (K): N 118.900 118.900 119.151 -0.251 RESID 68 (K): HA 4.310 4.310 4.168 0.142 RESID 68 (K): C 175.100 175.100 176.887 -1.787 RESID 68 (K): CA 56.400 56.400 57.496 -1.097 RESID 68 (K): CB 33.500 33.500 33.157 0.343 RESID 68 (K): H 8.400 8.400 8.104 0.296 RESID 69 (A): N 120.400 120.400 121.633 -1.233 RESID 69 (A): HA 4.630 4.630 4.665 -0.035 RESID 69 (A): C 175.900 175.900 175.777 0.123 RESID 69 (A): CA 50.500 50.500 50.984 -0.484 RESID 69 (A): CB 24.000 24.000 20.856 3.144 RESID 69 (A): H 7.490 7.490 7.609 -0.119 RESID 70 (T): N 109.700 109.700 112.765 -3.065 RESID 70 (T): HA 4.750 4.750 4.358 0.392 RESID 70 (T): C 175.600 175.600 176.359 -0.759 RESID 70 (T): CA 59.600 59.600 62.027 -2.427 RESID 70 (T): CB 70.700 70.700 70.773 -0.073 RESID 70 (T): H 7.930 7.930 8.100 -0.170 RESID 71 (T): N 111.300 111.300 113.763 -2.463 RESID 71 (T): HA 4.110 4.110 4.211 -0.101 RESID 71 (T): C 177.500 177.500 176.717 0.783 RESID 71 (T): CA 65.100 65.100 66.012 -0.912 RESID 71 (T): CB 68.900 68.900 68.870 0.030 RESID 71 (T): H 9.030 9.030 8.542 0.488 RESID 72 (E): N 122.300 122.300 121.296 1.004 RESID 72 (E): HA 3.860 3.860 4.055 -0.195 RESID 72 (E): C 177.500 177.500 178.992 -1.492 RESID 72 (E): CA 59.900 59.900 59.778 0.122 RESID 72 (E): CB 29.000 29.000 29.054 -0.054 RESID 72 (E): H 8.830 8.830 8.738 0.092 RESID 73 (Q): N 116.900 116.900 117.213 -0.313 RESID 73 (Q): HA 3.630 3.630 3.855 -0.225 RESID 73 (Q): C 174.000 174.000 177.930 -3.930 RESID 73 (Q): CA 58.000 58.000 58.337 -0.337 RESID 73 (Q): CB 28.600 28.600 28.624 -0.024 RESID 73 (Q): H 7.280 7.280 7.612 -0.332 RESID 74 (Y): N 112.700 112.700 113.265 -0.565 RESID 74 (Y): HA 4.080 4.080 4.053 0.027 RESID 74 (Y): C 173.900 173.900 175.343 -1.443 RESID 74 (Y): CA 56.800 56.800 57.001 -0.201 RESID 74 (Y): CB 40.300 40.300 38.711 1.589 RESID 74 (Y): H 6.310 6.310 7.328 -1.018 RESID 75 (F): N 108.000 108.000 116.689 -8.689 RESID 75 (F): HA 4.660 4.660 4.333 0.327 RESID 75 (F): C 177.900 177.900 173.602 4.298 RESID 75 (F): CA 57.400 57.400 57.609 -0.209 RESID 75 (F): CB 39.700 39.700 40.930 -1.230 RESID 75 (F): H 7.760 7.760 7.830 -0.070 RESID 76 (V): N 120.700 120.700 120.970 -0.270 RESID 76 (V): HA 4.770 4.770 4.584 0.186 RESID 76 (V): C 180.000 180.000 176.641 3.359 RESID 76 (V): CA 62.900 62.900 61.131 1.769 RESID 76 (V): CB 31.200 31.200 32.196 -0.996 RESID 76 (V): H 7.010 7.010 7.887 -0.877 RESID 77 (L): N 131.600 131.600 128.343 3.257 RESID 77 (L): HA 4.030 4.030 3.996 0.034 RESID 77 (L): C 179.000 179.000 178.694 0.306 RESID 77 (L): CA 59.100 59.100 58.633 0.467 RESID 77 (L): CB 41.000 41.000 41.209 -0.209 RESID 77 (L): H 8.860 8.860 8.603 0.257 RESID 78 (K): N 116.700 116.700 118.361 -1.661 RESID 78 (K): HA 4.210 4.210 3.929 0.281 RESID 78 (K): C 178.000 178.000 178.262 -0.262 RESID 78 (K): CA 59.100 59.100 59.390 -0.290 RESID 78 (K): CB 31.100 31.100 31.761 -0.660 RESID 78 (K): H 9.540 9.540 8.326 1.214 RESID 79 (N): N 121.500 121.500 119.445 2.055 RESID 79 (N): HA 4.650 4.650 4.475 0.175 RESID 79 (N): C 176.200 176.200 177.505 -1.305 RESID 79 (N): CA 54.600 54.600 55.258 -0.658 RESID 79 (N): CB 37.200 37.200 37.962 -0.763 RESID 79 (N): H 7.340 7.340 7.732 -0.392 RESID 80 (L): N 124.300 124.300 122.600 1.700 RESID 80 (L): HA 4.030 4.030 3.935 0.095 RESID 80 (L): C 178.700 178.700 177.463 1.237 RESID 80 (L): CA 58.800 58.800 58.235 0.565 RESID 80 (L): CB 40.800 40.800 41.596 -0.796 RESID 80 (L): H 8.260 8.260 8.272 -0.012 RESID 81 (A): N 118.100 118.100 120.132 -2.032 RESID 81 (A): HA 3.870 3.870 3.882 -0.012 RESID 81 (A): C 177.600 177.600 179.134 -1.534 RESID 81 (A): CA 55.200 55.200 54.817 0.383 RESID 81 (A): CB 17.300 17.300 18.057 -0.757 RESID 81 (A): H 8.580 8.580 7.857 0.723 RESID 82 (A): N 119.800 119.800 122.084 -2.284 RESID 82 (A): HA 4.210 4.210 3.936 0.274 RESID 82 (A): C 180.700 180.700 179.477 1.223 RESID 82 (A): CA 55.400 55.400 54.919 0.481 RESID 82 (A): CB 17.900 17.900 18.425 -0.525 RESID 82 (A): H 7.230 7.230 7.626 -0.396 RESID 83 (R): N 118.300 118.300 119.088 -0.788 RESID 83 (R): HA 4.340 4.340 4.027 0.313 RESID 83 (R): C 180.500 180.500 179.108 1.392 RESID 83 (R): CA 58.500 58.500 59.294 -0.794 RESID 83 (R): CB 31.900 31.900 30.075 1.825 RESID 83 (R): H 8.510 8.510 7.777 0.733 RESID 84 (I): N 121.300 121.300 119.864 1.436 RESID 84 (I): HA 3.380 3.380 3.600 -0.220 RESID 84 (I): C 177.300 177.300 177.670 -0.370 RESID 84 (I): CA 66.200 66.200 65.200 1.000 RESID 84 (I): CB 37.700 37.700 37.486 0.214 RESID 84 (I): H 8.340 8.340 8.143 0.197 RESID 85 (D): N 120.200 120.200 119.333 0.867 RESID 85 (D): HA 4.410 4.410 4.345 0.065 RESID 85 (D): C 180.200 180.200 178.452 1.748 RESID 85 (D): CA 58.000 58.000 57.349 0.651 RESID 85 (D): CB 39.500 39.500 40.737 -1.238 RESID 85 (D): H 8.330 8.330 7.744 0.586 RESID 86 (E): N 121.100 121.100 119.311 1.789 RESID 86 (E): HA 4.120 4.120 4.181 -0.061 RESID 86 (E): C 179.800 179.800 179.145 0.655 RESID 86 (E): CA 59.300 59.300 59.064 0.236 RESID 86 (E): CB 29.500 29.500 29.529 -0.029 RESID 86 (E): H 8.060 8.060 8.222 -0.162 RESID 87 (L): N 122.700 122.700 119.407 3.293 RESID 87 (L): HA 4.200 4.200 4.163 0.037 RESID 87 (L): C 180.500 180.500 178.909 1.591 RESID 87 (L): CA 58.200 58.200 57.169 1.031 RESID 87 (L): CB 42.100 42.100 41.885 0.215 RESID 87 (L): H 8.090 8.090 7.686 0.404 RESID 88 (V): N 122.800 122.800 120.572 2.228 RESID 88 (V): HA 3.540 3.540 3.740 -0.200 RESID 88 (V): C 179.200 179.200 178.160 1.040 RESID 88 (V): CA 66.800 66.800 65.908 0.892 RESID 88 (V): CB 32.300 32.300 30.962 1.338 RESID 88 (V): H 9.030 9.030 8.053 0.977 RESID 89 (A): N 122.900 122.900 121.728 1.172 RESID 89 (A): HA 4.220 4.220 4.177 0.043 RESID 89 (A): C 180.000 180.000 179.226 0.774 RESID 89 (A): CA 54.700 54.700 55.051 -0.351 RESID 89 (A): CB 18.000 18.000 18.371 -0.371 RESID 89 (A): H 8.170 8.170 8.147 0.023 RESID 90 (A): N 120.100 120.100 119.179 0.921 RESID 90 (A): HA 4.270 4.270 4.000 0.270 RESID 90 (A): C 179.200 179.200 178.506 0.694 RESID 90 (A): CA 53.900 53.900 54.247 -0.347 RESID 90 (A): CB 18.500 18.500 18.340 0.160 RESID 90 (A): H 7.820 7.820 7.761 0.059 RESID 91 (K): N 118.900 118.900 119.584 -0.684 RESID 91 (K): HA 4.190 4.190 4.167 0.023 RESID 91 (K): C 178.400 178.400 178.526 -0.126 RESID 91 (K): CA 58.500 58.500 58.036 0.464 RESID 91 (K): CB 32.400 32.400 32.328 0.073 RESID 91 (K): H 7.660 7.660 7.773 -0.113 RESID 92 (G): N 107.200 107.200 106.271 0.929 RESID 92 (G): C 174.700 174.700 174.118 0.582 RESID 92 (G): CA 46.000 46.000 45.614 0.386 RESID 92 (G): H 8.090 8.090 8.039 0.051 RESID 93 (A): N 123.300 123.300 121.553 1.747 RESID 93 (A): HA 4.320 4.320 4.532 -0.212 RESID 93 (A): C 178.300 178.300 177.054 1.246 RESID 93 (A): CA 53.100 53.100 51.984 1.116 RESID 93 (A): CB 19.000 19.000 20.046 -1.046 RESID 93 (A): H 7.900 7.900 7.258 0.642 RESID 94 (L): N 119.800 119.800 118.860 0.940 RESID 94 (L): HA 4.290 4.290 3.970 0.320 RESID 94 (L): C 177.900 177.900 177.511 0.389 RESID 94 (L): CA 55.900 55.900 54.856 1.044 RESID 94 (L): CB 42.300 42.300 39.622 2.678 RESID 94 (L): H 7.940 7.940 7.910 0.030 RESID 95 (E): N 120.100 120.100 118.057 2.043 RESID 95 (E): HA 4.190 4.190 4.089 0.101 RESID 95 (E): C 176.500 176.500 176.774 -0.274 RESID 95 (E): CA 56.900 56.900 58.480 -1.580 RESID 95 (E): CB 30.200 30.200 30.075 0.126 RESID 95 (E): H 8.130 8.130 8.652 -0.522 RESID 96 (H): N 119.200 119.200 116.233 2.967 RESID 96 (H): CA 56.300 56.300 54.352 1.948 RESID 96 (H): CB 30.300 30.300 30.552 -0.252 RESID 96 (H): H 8.160 8.160 7.785 0.375 N HA C CA CB H RESID 3 (S): 0.989 0.813 -0.648 -4.028 2.890 0.433 RESID 4 (T): 2.400 -0.152 -0.453 2.113 -1.175 0.612 RESID 5 (F): -1.728 -0.383 ----- 1.744 -0.006 1.007 RESID 6 (D): 0.815 -0.111 1.207 0.478 -0.070 0.099 RESID 7 (R): 0.806 0.000 0.516 1.253 1.385 0.332 RESID 8 (V): 0.794 -0.290 -1.171 1.183 0.840 0.465 RESID 9 (A): 0.608 -0.181 -0.358 0.620 -0.655 0.619 RESID 10 (T): -2.400 -0.125 -1.008 0.016 0.190 0.296 RESID 11 (I): 0.424 0.245 1.514 -0.065 0.908 0.043 RESID 12 (I): 3.513 -0.324 -1.058 1.877 0.215 0.799 RESID 13 (A): -0.514 0.001 0.504 0.610 0.253 0.474 RESID 14 (E): -2.666 0.064 -0.002 0.051 0.688 0.102 RESID 15 (T): 1.651 -0.071 0.294 0.942 -0.064 0.457 RESID 16 (C): -1.973 -0.114 -0.831 -0.180 -0.080 -0.001 RESID 17 (D): 1.188 0.033 0.017 -0.167 -0.424 -0.286 RESID 18 (I): -1.405 0.093 4.956 0.209 2.713 -0.135 RESID 19 (P): ----- -0.224 ----- 0.274 -0.922 ----- RESID 20 (R): 3.474 -0.003 -0.189 -0.581 -0.235 0.281 RESID 21 (E): 2.489 0.147 0.133 -0.088 -0.501 1.262 RESID 22 (T): 0.766 -0.067 -1.887 0.112 0.734 0.203 RESID 23 (I): -2.596 -0.321 -1.053 1.738 1.339 0.250 RESID 24 (T): -1.458 0.449 ----- -0.196 0.775 0.709 RESID 25 (P): ----- 0.519 -1.029 0.578 0.515 ----- RESID 26 (E): -2.033 -0.077 0.628 0.926 1.078 -1.052 RESID 27 (S): 1.545 -0.066 -1.712 2.675 -0.101 0.671 RESID 28 (H): 1.189 -0.286 2.207 0.218 1.255 1.893 RESID 29 (A): -1.302 -0.060 -2.574 0.312 -0.080 0.517 RESID 30 (I): -3.590 0.027 -0.676 -1.157 0.704 1.012 RESID 31 (D): 1.336 -0.175 ----- 0.215 -1.096 0.098 RESID 32 (D): -4.479 0.486 -0.922 -0.272 0.498 0.349 RESID 33 (L): -5.005 0.215 -0.606 -1.170 -1.218 -0.554 RESID 34 (G): 0.074 ----- 0.302 1.577 ----- -0.604 RESID 35 (I): -0.120 -0.189 0.383 2.181 -1.458 -0.191 RESID 36 (D): -0.898 0.219 0.008 -2.111 0.265 0.574 RESID 37 (S): -1.866 -0.314 -1.172 -0.784 2.895 0.209 RESID 38 (L): 2.602 -0.012 1.484 0.200 -0.337 -0.106 RESID 39 (D): 2.609 -0.104 0.372 -0.094 0.290 0.876 RESID 40 (F): -2.383 -0.295 0.509 1.691 -0.848 0.365 RESID 41 (L): -1.352 0.249 0.725 0.025 -0.158 -0.394 RESID 42 (D): 0.797 0.017 1.019 0.321 -0.484 -0.491 RESID 43 (I): 3.229 -0.199 -0.630 0.341 0.173 0.723 RESID 44 (A): 0.313 -0.071 -1.129 1.168 0.526 1.056 RESID 45 (F): -1.396 0.320 0.741 -0.743 -0.006 -0.126 RESID 46 (A): -1.964 0.042 1.797 -0.226 1.092 -0.088 RESID 47 (I): 4.360 -0.012 -0.538 0.350 0.469 0.788 RESID 48 (D): 3.151 0.104 1.710 -0.516 -0.543 0.845 RESID 49 (K): -0.540 -0.178 -0.401 0.067 0.030 -0.191 RESID 50 (A): -1.414 -0.129 0.232 -0.016 0.387 0.367 RESID 51 (F): -4.129 0.020 0.401 0.077 1.294 0.516 RESID 52 (G): 3.875 ----- 0.429 1.547 ----- 0.491 RESID 53 (I): -2.380 0.127 -0.636 -0.027 1.805 -0.339 RESID 54 (K): -0.652 -0.144 0.579 -1.144 -0.398 -0.213 RESID 55 (L): 4.764 -0.747 ----- 1.256 -0.044 2.567 RESID 56 (P): ----- 0.410 -1.275 -0.337 -2.594 ----- RESID 57 (L): -1.541 -0.661 1.084 0.173 0.287 -0.323 RESID 58 (E): 0.910 0.015 -0.213 0.213 -0.029 0.364 RESID 59 (K): 1.739 0.066 -0.140 -0.005 0.307 -0.499 RESID 60 (W): 1.431 -0.347 -0.944 -0.264 0.730 0.191 RESID 61 (T): -2.547 -0.243 -0.583 -0.142 0.715 0.168 RESID 62 (Q): 2.628 -0.160 -0.751 0.552 0.107 0.034 RESID 63 (E): -1.567 -0.064 0.419 0.809 0.664 0.578 RESID 64 (V): -0.613 -0.068 1.768 -0.662 0.345 -0.259 RESID 65 (N): 3.313 -0.083 0.666 0.668 -0.070 0.503 RESID 66 (D): -0.236 0.089 -0.129 0.359 -0.414 0.619 RESID 67 (G): 0.103 ----- -0.882 0.106 ----- 0.337 RESID 68 (K): -0.251 0.142 -1.787 -1.097 0.343 0.296 RESID 69 (A): -1.233 -0.035 0.123 -0.484 3.144 -0.119 RESID 70 (T): -3.065 0.392 -0.759 -2.427 -0.073 -0.170 RESID 71 (T): -2.463 -0.101 0.783 -0.912 0.030 0.488 RESID 72 (E): 1.004 -0.195 -1.492 0.122 -0.054 0.092 RESID 73 (Q): -0.313 -0.225 -3.930 -0.337 -0.024 -0.332 RESID 74 (Y): -0.565 0.027 -1.443 -0.201 1.589 -1.018 RESID 75 (F): -8.689 0.327 4.298 -0.209 -1.230 -0.070 RESID 76 (V): -0.270 0.186 3.359 1.769 -0.996 -0.877 RESID 77 (L): 3.257 0.034 0.306 0.467 -0.209 0.257 RESID 78 (K): -1.661 0.281 -0.262 -0.290 -0.660 1.214 RESID 79 (N): 2.055 0.175 -1.305 -0.658 -0.763 -0.392 RESID 80 (L): 1.700 0.095 1.237 0.565 -0.796 -0.012 RESID 81 (A): -2.032 -0.012 -1.534 0.383 -0.757 0.723 RESID 82 (A): -2.284 0.274 1.223 0.481 -0.525 -0.396 RESID 83 (R): -0.788 0.313 1.392 -0.794 1.825 0.733 RESID 84 (I): 1.436 -0.220 -0.370 1.000 0.214 0.197 RESID 85 (D): 0.867 0.065 1.748 0.651 -1.238 0.586 RESID 86 (E): 1.789 -0.061 0.655 0.236 -0.029 -0.162 RESID 87 (L): 3.293 0.037 1.591 1.031 0.215 0.404 RESID 88 (V): 2.228 -0.200 1.040 0.892 1.338 0.977 RESID 89 (A): 1.172 0.043 0.774 -0.351 -0.371 0.023 RESID 90 (A): 0.921 0.270 0.694 -0.347 0.160 0.059 RESID 91 (K): -0.684 0.023 -0.126 0.464 0.073 -0.113 RESID 92 (G): 0.929 ----- 0.582 0.386 ----- 0.051 RESID 93 (A): 1.747 -0.212 1.246 1.116 -1.046 0.642 RESID 94 (L): 0.940 0.320 0.389 1.044 2.678 0.030 RESID 95 (E): 2.043 0.101 -0.274 -1.580 0.126 -0.522 RESID 96 (H): 2.967 ----- ----- 1.948 -0.252 0.375 DATA CS_STAT_INFO N RMS: 2.300 ppm Count: 91 Average Difference: -0.079 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 98 Average Difference: -0.022 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 89 Average Difference: -0.094 +/- 1.325 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 95 Average Difference: -0.198 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 91 Average Difference: -0.224 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 91 Average Difference: -0.245 +/- 0.568 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.165 0.415 RESID 2 (T): C 174.500 174.500 173.661 0.839 RESID 2 (T): CA 61.700 61.700 62.624 -0.924 RESID 2 (T): CB 70.400 70.400 68.027 2.373 RESID 3 (S): N 120.600 120.600 113.969 6.631 RESID 3 (S): HA 4.770 4.770 4.491 0.279 RESID 3 (S): C 175.100 175.100 175.808 -0.708 RESID 3 (S): CA 58.300 58.300 58.192 0.108 RESID 3 (S): CB 65.000 65.000 64.659 0.341 RESID 3 (S): H 9.090 9.090 7.807 1.283 RESID 4 (T): N 120.500 120.500 118.791 1.709 RESID 4 (T): HA 4.230 4.230 4.506 -0.276 RESID 4 (T): C 176.200 176.200 176.617 -0.417 RESID 4 (T): CA 67.700 67.700 66.334 1.366 RESID 4 (T): CB 67.500 67.500 68.634 -1.134 RESID 4 (T): H 8.890 8.890 8.862 0.028 RESID 5 (F): N 121.100 121.100 122.036 -0.936 RESID 5 (F): HA 3.800 3.800 4.252 -0.452 RESID 5 (F): CA 62.700 62.700 61.662 1.038 RESID 5 (F): CB 38.700 38.700 38.858 -0.158 RESID 5 (F): H 9.110 9.110 8.415 0.695 RESID 6 (D): N 119.800 119.800 118.648 1.152 RESID 6 (D): HA 3.840 3.840 4.020 -0.180 RESID 6 (D): C 179.200 179.200 178.388 0.812 RESID 6 (D): CA 57.900 57.900 58.225 -0.325 RESID 6 (D): CB 40.900 40.900 40.452 0.448 RESID 6 (D): H 8.120 8.120 8.198 -0.078 RESID 7 (R): N 119.200 119.200 119.713 -0.513 RESID 7 (R): HA 4.070 4.070 4.055 0.015 RESID 7 (R): C 179.400 179.400 178.674 0.726 RESID 7 (R): CA 59.300 59.300 58.393 0.907 RESID 7 (R): CB 31.100 31.100 29.739 1.361 RESID 7 (R): H 8.020 8.020 7.826 0.194 RESID 8 (V): N 120.600 120.600 119.714 0.886 RESID 8 (V): HA 3.510 3.510 3.750 -0.240 RESID 8 (V): C 176.800 176.800 177.736 -0.936 RESID 8 (V): CA 67.000 67.000 66.522 0.478 RESID 8 (V): CB 31.600 31.600 31.365 0.235 RESID 8 (V): H 8.520 8.520 8.134 0.386 RESID 9 (A): N 122.800 122.800 121.469 1.331 RESID 9 (A): HA 3.670 3.670 3.944 -0.274 RESID 9 (A): C 179.000 179.000 179.670 -0.670 RESID 9 (A): CA 55.800 55.800 55.434 0.366 RESID 9 (A): CB 17.200 17.200 17.724 -0.524 RESID 9 (A): H 8.920 8.920 8.291 0.629 RESID 10 (T): N 114.300 114.300 116.312 -2.012 RESID 10 (T): HA 3.800 3.800 3.978 -0.178 RESID 10 (T): C 175.500 175.500 176.516 -1.016 RESID 10 (T): CA 67.400 67.400 67.201 0.199 RESID 10 (T): CB 68.900 68.900 68.516 0.384 RESID 10 (T): H 7.790 7.790 7.632 0.158 RESID 11 (I): N 122.100 122.100 122.036 0.064 RESID 11 (I): HA 3.880 3.880 3.613 0.267 RESID 11 (I): C 179.700 179.700 178.152 1.548 RESID 11 (I): CA 65.500 65.500 65.772 -0.272 RESID 11 (I): CB 38.600 38.600 37.707 0.893 RESID 11 (I): H 7.760 7.760 7.880 -0.120 RESID 12 (I): N 123.100 123.100 119.279 3.821 RESID 12 (I): HA 3.410 3.410 3.642 -0.232 RESID 12 (I): C 176.800 176.800 177.684 -0.884 RESID 12 (I): CA 67.000 67.000 65.335 1.665 RESID 12 (I): CB 37.900 37.900 37.624 0.276 RESID 12 (I): H 8.750 8.750 8.084 0.666 RESID 13 (A): N 122.600 122.600 122.676 -0.076 RESID 13 (A): HA 4.280 4.280 4.307 -0.027 RESID 13 (A): C 180.700 180.700 179.865 0.835 RESID 13 (A): CA 55.700 55.700 55.105 0.595 RESID 13 (A): CB 18.600 18.600 18.346 0.254 RESID 13 (A): H 8.430 8.430 7.699 0.731 RESID 14 (E): N 114.500 114.500 116.934 -2.434 RESID 14 (E): HA 4.190 4.190 4.166 0.024 RESID 14 (E): C 179.100 179.100 179.177 -0.077 RESID 14 (E): CA 58.400 58.400 58.164 0.236 RESID 14 (E): CB 30.000 30.000 29.348 0.652 RESID 14 (E): H 8.290 8.290 8.189 0.101 RESID 15 (T): N 115.500 115.500 115.450 0.050 RESID 15 (T): HA 4.080 4.080 4.101 -0.021 RESID 15 (T): C 176.200 176.200 175.834 0.366 RESID 15 (T): CA 66.500 66.500 66.129 0.371 RESID 15 (T): CB 69.400 69.400 69.247 0.153 RESID 15 (T): H 8.390 8.390 8.425 -0.035 RESID 16 (C): N 116.000 116.000 117.363 -1.363 RESID 16 (C): HA 4.570 4.570 4.623 -0.053 RESID 16 (C): C 173.700 173.700 173.598 0.102 RESID 16 (C): CA 59.200 59.200 58.917 0.283 RESID 16 (C): CB 29.600 29.600 29.146 0.454 RESID 16 (C): H 8.130 8.130 7.769 0.361 RESID 17 (D): N 119.900 119.900 120.920 -1.020 RESID 17 (D): HA 4.410 4.410 4.487 -0.077 RESID 17 (D): C 174.700 174.700 174.562 0.138 RESID 17 (D): CA 55.200 55.200 55.233 -0.033 RESID 17 (D): CB 38.900 38.900 40.069 -1.169 RESID 17 (D): H 7.740 7.740 7.878 -0.138 RESID 18 (I): N 119.100 119.100 122.027 -2.927 RESID 18 (I): HA 4.590 4.590 4.523 0.067 RESID 18 (I): C 179.400 179.400 174.199 5.201 RESID 18 (I): CA 57.800 57.800 57.274 0.526 RESID 18 (I): CB 42.000 42.000 39.821 2.179 RESID 18 (I): H 7.410 7.410 7.460 -0.050 RESID 19 (P): HA 4.370 4.370 4.511 -0.141 RESID 19 (P): CA 63.100 63.100 63.074 0.026 RESID 19 (P): CB 32.100 32.100 32.675 -0.575 RESID 20 (R): N 129.100 129.100 125.756 3.344 RESID 20 (R): HA 3.860 3.860 3.886 -0.026 RESID 20 (R): C 178.500 178.500 178.692 -0.192 RESID 20 (R): CA 58.800 58.800 59.116 -0.316 RESID 20 (R): CB 29.500 29.500 29.770 -0.270 RESID 20 (R): H 9.150 9.150 8.881 0.269 RESID 21 (E): N 117.300 117.300 117.466 -0.166 RESID 21 (E): HA 4.300 4.300 4.171 0.129 RESID 21 (E): C 177.200 177.200 177.494 -0.294 RESID 21 (E): CA 58.600 58.600 58.620 -0.020 RESID 21 (E): CB 28.500 28.500 28.980 -0.480 RESID 21 (E): H 9.820 9.820 8.782 1.038 RESID 22 (T): N 110.200 110.200 110.129 0.071 RESID 22 (T): HA 4.340 4.340 4.330 0.010 RESID 22 (T): C 173.000 173.000 174.711 -1.711 RESID 22 (T): CA 62.300 62.300 62.391 -0.091 RESID 22 (T): CB 70.000 70.000 69.703 0.297 RESID 22 (T): H 7.780 7.780 7.763 0.017 RESID 23 (I): N 122.600 122.600 126.183 -3.583 RESID 23 (I): HA 4.000 4.000 4.213 -0.213 RESID 23 (I): C 174.700 174.700 175.281 -0.581 RESID 23 (I): CA 62.600 62.600 61.203 1.397 RESID 23 (I): CB 38.500 38.500 36.411 2.089 RESID 23 (I): H 7.590 7.590 7.302 0.288 RESID 24 (T): N 118.600 118.600 118.991 -0.391 RESID 24 (T): HA 5.290 5.290 4.994 0.296 RESID 24 (T): CA 59.000 59.000 58.770 0.230 RESID 24 (T): CB 69.800 69.800 69.876 -0.076 RESID 24 (T): H 8.580 8.580 7.817 0.763 RESID 25 (P): HA 3.770 3.770 3.831 -0.061 RESID 25 (P): C 176.200 176.200 177.346 -1.146 RESID 25 (P): CA 64.900 64.900 64.687 0.213 RESID 25 (P): CB 31.800 31.800 31.596 0.204 RESID 26 (E): N 110.900 110.900 115.704 -4.804 RESID 26 (E): HA 4.170 4.170 4.368 -0.198 RESID 26 (E): C 176.900 176.900 176.058 0.842 RESID 26 (E): CA 56.300 56.300 55.533 0.767 RESID 26 (E): CB 29.500 29.500 29.438 0.062 RESID 26 (E): H 7.380 7.380 8.415 -1.035 RESID 27 (S): N 118.100 118.100 116.560 1.540 RESID 27 (S): HA 4.300 4.300 4.568 -0.268 RESID 27 (S): C 172.100 172.100 173.352 -1.252 RESID 27 (S): CA 61.000 61.000 59.053 1.947 RESID 27 (S): CB 64.200 64.200 64.331 -0.131 RESID 27 (S): H 8.040 8.040 7.625 0.415 RESID 28 (H): N 128.200 128.200 125.590 2.610 RESID 28 (H): HA 4.740 4.740 4.941 -0.201 RESID 28 (H): C 178.200 178.200 175.984 2.216 RESID 28 (H): CA 56.300 56.300 56.230 0.070 RESID 28 (H): CB 32.600 32.600 30.960 1.639 RESID 28 (H): H 10.680 10.680 8.944 1.736 RESID 29 (A): N 130.100 130.100 131.967 -1.867 RESID 29 (A): HA 3.950 3.950 4.042 -0.092 RESID 29 (A): C 175.700 175.700 178.374 -2.674 RESID 29 (A): CA 55.900 55.900 55.882 0.018 RESID 29 (A): CB 18.800 18.800 18.891 -0.091 RESID 29 (A): H 9.270 9.270 8.941 0.329 RESID 30 (I): N 113.300 113.300 115.750 -2.450 RESID 30 (I): HA 4.210 4.210 4.419 -0.209 RESID 30 (I): C 177.200 177.200 178.017 -0.817 RESID 30 (I): CA 62.900 62.900 63.748 -0.848 RESID 30 (I): CB 39.100 39.100 38.501 0.599 RESID 30 (I): H 8.540 8.540 7.650 0.890 RESID 31 (D): N 120.600 120.600 119.209 1.391 RESID 31 (D): HA 4.180 4.180 4.499 -0.319 RESID 31 (D): CA 57.500 57.500 56.909 0.591 RESID 31 (D): CB 40.000 40.000 41.352 -1.352 RESID 31 (D): H 8.480 8.480 8.556 -0.076 RESID 32 (D): N 114.200 114.200 118.897 -4.697 RESID 32 (D): HA 5.060 5.060 4.617 0.443 RESID 32 (D): C 177.500 177.500 178.015 -0.515 RESID 32 (D): CA 56.000 56.000 56.099 -0.099 RESID 32 (D): CB 42.200 42.200 41.773 0.427 RESID 32 (D): H 8.450 8.450 8.040 0.410 RESID 33 (L): N 114.000 114.000 118.101 -4.101 RESID 33 (L): HA 4.470 4.470 4.407 0.063 RESID 33 (L): C 177.400 177.400 177.341 0.059 RESID 33 (L): CA 54.900 54.900 55.412 -0.512 RESID 33 (L): CB 41.200 41.200 42.744 -1.544 RESID 33 (L): H 7.230 7.230 7.999 -0.769 RESID 34 (G): N 107.000 107.000 107.306 -0.306 RESID 34 (G): C 174.500 174.500 174.686 -0.186 RESID 34 (G): CA 46.900 46.900 45.648 1.252 RESID 34 (G): H 7.330 7.330 8.063 -0.733 RESID 35 (I): N 120.700 120.700 120.750 -0.050 RESID 35 (I): HA 4.110 4.110 4.113 -0.003 RESID 35 (I): C 175.300 175.300 174.699 0.601 RESID 35 (I): CA 62.000 62.000 60.945 1.055 RESID 35 (I): CB 37.900 37.900 37.990 -0.090 RESID 35 (I): H 7.820 7.820 8.119 -0.299 RESID 36 (D): N 126.800 126.800 128.487 -1.687 RESID 36 (D): HA 4.840 4.840 4.585 0.255 RESID 36 (D): C 177.100 177.100 177.329 -0.229 RESID 36 (D): CA 52.600 52.600 53.957 -1.357 RESID 36 (D): CB 42.500 42.500 42.870 -0.370 RESID 36 (D): H 8.780 8.780 8.109 0.671 RESID 37 (S): N 114.000 114.000 118.127 -4.127 RESID 37 (S): HA 4.170 4.170 4.250 -0.080 RESID 37 (S): C 175.700 175.700 176.538 -0.838 RESID 37 (S): CA 60.700 60.700 61.389 -0.689 RESID 37 (S): CB 65.800 65.800 62.942 2.858 RESID 37 (S): H 8.750 8.750 8.495 0.256 RESID 38 (L): N 123.200 123.200 118.698 4.502 RESID 38 (L): HA 4.220 4.220 4.135 0.085 RESID 38 (L): C 180.200 180.200 178.384 1.816 RESID 38 (L): CA 57.800 57.800 57.297 0.503 RESID 38 (L): CB 41.000 41.000 41.657 -0.657 RESID 38 (L): H 8.030 8.030 8.021 0.009 RESID 39 (D): N 121.500 121.500 119.163 2.337 RESID 39 (D): HA 4.440 4.440 4.623 -0.183 RESID 39 (D): C 179.000 179.000 178.114 0.886 RESID 39 (D): CA 57.200 57.200 56.920 0.280 RESID 39 (D): CB 41.200 41.200 41.553 -0.353 RESID 39 (D): H 8.390 8.390 7.674 0.716 RESID 40 (F): N 118.900 118.900 121.666 -2.766 RESID 40 (F): HA 4.050 4.050 4.317 -0.267 RESID 40 (F): C 177.500 177.500 177.025 0.475 RESID 40 (F): CA 61.800 61.800 60.451 1.349 RESID 40 (F): CB 38.400 38.400 39.282 -0.882 RESID 40 (F): H 8.640 8.640 8.111 0.529 RESID 41 (L): N 118.800 118.800 119.798 -0.998 RESID 41 (L): HA 3.980 3.980 3.849 0.131 RESID 41 (L): C 179.300 179.300 178.778 0.522 RESID 41 (L): CA 58.400 58.400 58.683 -0.283 RESID 41 (L): CB 41.000 41.000 41.180 -0.180 RESID 41 (L): H 7.660 7.660 8.161 -0.501 RESID 42 (D): N 119.700 119.700 118.743 0.957 RESID 42 (D): HA 4.590 4.590 4.688 -0.098 RESID 42 (D): C 179.800 179.800 178.721 1.079 RESID 42 (D): CA 57.600 57.600 56.955 0.645 RESID 42 (D): CB 40.300 40.300 40.697 -0.397 RESID 42 (D): H 7.320 7.320 7.935 -0.615 RESID 43 (I): N 122.700 122.700 119.899 2.801 RESID 43 (I): HA 3.520 3.520 3.664 -0.144 RESID 43 (I): C 177.100 177.100 177.694 -0.594 RESID 43 (I): CA 65.200 65.200 64.954 0.246 RESID 43 (I): CB 37.900 37.900 37.615 0.285 RESID 43 (I): H 8.090 8.090 7.375 0.715 RESID 44 (A): N 122.600 122.600 122.730 -0.130 RESID 44 (A): HA 3.860 3.860 3.878 -0.018 RESID 44 (A): C 178.500 178.500 179.332 -0.832 RESID 44 (A): CA 55.700 55.700 54.778 0.922 RESID 44 (A): CB 18.300 18.300 17.823 0.477 RESID 44 (A): H 8.830 8.830 7.568 1.262 RESID 45 (F): N 117.300 117.300 118.711 -1.411 RESID 45 (F): HA 4.500 4.500 4.128 0.372 RESID 45 (F): C 178.300 178.300 177.521 0.779 RESID 45 (F): CA 60.600 60.600 61.818 -1.218 RESID 45 (F): CB 38.700 38.700 38.597 0.103 RESID 45 (F): H 8.090 8.090 7.978 0.112 RESID 46 (A): N 121.600 121.600 122.147 -0.547 RESID 46 (A): HA 4.170 4.170 4.044 0.126 RESID 46 (A): C 181.400 181.400 179.375 2.025 RESID 46 (A): CA 55.000 55.000 54.971 0.029 RESID 46 (A): CB 19.200 19.200 18.157 1.042 RESID 46 (A): H 7.780 7.780 7.925 -0.145 RESID 47 (I): N 122.900 122.900 119.418 3.482 RESID 47 (I): HA 3.780 3.780 3.751 0.029 RESID 47 (I): C 177.000 177.000 177.725 -0.725 RESID 47 (I): CA 66.000 66.000 65.956 0.044 RESID 47 (I): CB 38.000 38.000 37.774 0.226 RESID 47 (I): H 8.960 8.960 7.767 1.193 RESID 48 (D): N 123.900 123.900 120.779 3.121 RESID 48 (D): HA 4.370 4.370 4.418 -0.048 RESID 48 (D): C 180.200 180.200 178.934 1.266 RESID 48 (D): CA 57.700 57.700 57.627 0.073 RESID 48 (D): CB 40.300 40.300 40.153 0.147 RESID 48 (D): H 8.950 8.950 8.365 0.585 RESID 49 (K): N 117.500 117.500 117.626 -0.126 RESID 49 (K): HA 4.020 4.020 4.179 -0.159 RESID 49 (K): C 178.800 178.800 178.336 0.464 RESID 49 (K): CA 58.600 58.600 58.217 0.383 RESID 49 (K): CB 32.600 32.600 32.538 0.062 RESID 49 (K): H 7.590 7.590 7.888 -0.298 RESID 50 (A): N 121.100 121.100 122.091 -0.991 RESID 50 (A): HA 4.030 4.030 4.143 -0.113 RESID 50 (A): C 179.400 179.400 178.745 0.655 RESID 50 (A): CA 54.600 54.600 54.393 0.207 RESID 50 (A): CB 19.100 19.100 18.938 0.162 RESID 50 (A): H 8.180 8.180 7.861 0.319 RESID 51 (F): N 111.600 111.600 115.201 -3.601 RESID 51 (F): HA 4.540 4.540 4.595 -0.055 RESID 51 (F): C 176.200 176.200 175.917 0.283 RESID 51 (F): CA 58.400 58.400 58.394 0.006 RESID 51 (F): CB 40.500 40.500 39.430 1.070 RESID 51 (F): H 8.620 8.620 8.030 0.590 RESID 52 (G): N 112.100 112.100 107.639 4.461 RESID 52 (G): C 174.900 174.900 174.326 0.574 RESID 52 (G): CA 47.500 47.500 45.641 1.859 RESID 52 (G): H 8.140 8.140 8.018 0.122 RESID 53 (I): N 111.000 111.000 115.077 -4.077 RESID 53 (I): HA 4.670 4.670 4.516 0.154 RESID 53 (I): C 173.500 173.500 173.702 -0.202 RESID 53 (I): CA 58.600 58.600 59.502 -0.902 RESID 53 (I): CB 42.900 42.900 39.586 3.314 RESID 53 (I): H 7.520 7.520 7.572 -0.052 RESID 54 (K): N 119.600 119.600 119.284 0.316 RESID 54 (K): HA 4.610 4.610 4.722 -0.112 RESID 54 (K): C 175.900 175.900 175.258 0.642 RESID 54 (K): CA 53.300 53.300 54.327 -1.026 RESID 54 (K): CB 33.000 33.000 34.592 -1.592 RESID 54 (K): H 7.940 7.940 8.071 -0.131 RESID 55 (L): N 130.800 130.800 126.620 4.180 RESID 55 (L): HA 3.850 3.850 4.414 -0.564 RESID 55 (L): CA 53.300 53.300 52.151 1.149 RESID 55 (L): CB 42.000 42.000 41.569 0.431 RESID 55 (L): H 10.700 10.700 8.370 2.330 RESID 56 (P): HA 4.600 4.600 4.229 0.371 RESID 56 (P): C 174.600 174.600 175.840 -1.240 RESID 56 (P): CA 61.500 61.500 62.107 -0.607 RESID 56 (P): CB 27.500 27.500 30.578 -3.078 RESID 57 (L): N 121.300 121.300 124.099 -2.799 RESID 57 (L): HA 3.410 3.410 3.654 -0.244 RESID 57 (L): C 179.100 179.100 178.032 1.068 RESID 57 (L): CA 58.200 58.200 58.124 0.076 RESID 57 (L): CB 42.100 42.100 41.655 0.445 RESID 57 (L): H 7.490 7.490 7.679 -0.189 RESID 58 (E): N 119.200 119.200 118.716 0.484 RESID 58 (E): HA 3.980 3.980 3.935 0.045 RESID 58 (E): C 178.500 178.500 178.660 -0.160 RESID 58 (E): CA 59.900 59.900 59.755 0.145 RESID 58 (E): CB 28.700 28.700 28.849 -0.149 RESID 58 (E): H 8.860 8.860 8.575 0.285 RESID 59 (K): N 122.100 122.100 120.712 1.388 RESID 59 (K): HA 4.100 4.100 4.015 0.085 RESID 59 (K): C 178.700 178.700 178.871 -0.171 RESID 59 (K): CA 58.900 58.900 59.269 -0.369 RESID 59 (K): CB 32.200 32.200 32.006 0.194 RESID 59 (K): H 7.420 7.420 7.953 -0.533 RESID 60 (W): N 120.000 120.000 118.238 1.762 RESID 60 (W): HA 4.200 4.200 4.369 -0.169 RESID 60 (W): C 178.300 178.300 179.404 -1.104 RESID 60 (W): CA 57.700 57.700 57.463 0.237 RESID 60 (W): CB 28.600 28.600 27.844 0.756 RESID 60 (W): H 8.140 8.140 7.907 0.233 RESID 61 (T): N 113.200 113.200 116.087 -2.887 RESID 61 (T): HA 3.870 3.870 4.069 -0.199 RESID 61 (T): C 176.300 176.300 177.222 -0.922 RESID 61 (T): CA 67.100 67.100 67.138 -0.038 RESID 61 (T): CB 68.900 68.900 68.591 0.309 RESID 61 (T): H 8.390 8.390 8.341 0.049 RESID 62 (Q): N 122.300 122.300 120.185 2.115 RESID 62 (Q): HA 4.040 4.040 4.225 -0.185 RESID 62 (Q): C 177.900 177.900 178.471 -0.571 RESID 62 (Q): CA 59.000 59.000 58.621 0.379 RESID 62 (Q): CB 28.100 28.100 28.194 -0.094 RESID 62 (Q): H 7.810 7.810 7.816 -0.006 RESID 63 (E): N 119.000 119.000 120.652 -1.652 RESID 63 (E): HA 4.070 4.070 4.130 -0.060 RESID 63 (E): C 180.000 180.000 179.557 0.443 RESID 63 (E): CA 60.200 60.200 59.516 0.684 RESID 63 (E): CB 30.400 30.400 29.620 0.779 RESID 63 (E): H 8.410 8.410 8.100 0.310 RESID 64 (V): N 119.600 119.600 120.361 -0.761 RESID 64 (V): HA 4.120 4.120 4.187 -0.067 RESID 64 (V): C 180.600 180.600 178.753 1.847 RESID 64 (V): CA 65.400 65.400 66.310 -0.910 RESID 64 (V): CB 31.900 31.900 31.941 -0.041 RESID 64 (V): H 8.170 8.170 8.181 -0.011 RESID 65 (N): N 121.700 121.700 119.183 2.517 RESID 65 (N): HA 4.510 4.510 4.541 -0.031 RESID 65 (N): C 177.300 177.300 176.820 0.480 RESID 65 (N): CA 56.300 56.300 55.768 0.532 RESID 65 (N): CB 38.100 38.100 38.134 -0.034 RESID 65 (N): H 8.550 8.550 8.148 0.402 RESID 66 (D): N 118.000 118.000 117.180 0.820 RESID 66 (D): HA 4.770 4.770 4.722 0.048 RESID 66 (D): C 177.000 177.000 177.254 -0.254 RESID 66 (D): CA 54.800 54.800 54.540 0.260 RESID 66 (D): CB 41.300 41.300 40.952 0.348 RESID 66 (D): H 8.470 8.470 8.088 0.382 RESID 67 (G): N 108.600 108.600 108.059 0.541 RESID 67 (G): C 174.800 174.800 175.532 -0.732 RESID 67 (G): CA 46.000 46.000 46.033 -0.033 RESID 67 (G): H 8.100 8.100 7.771 0.329 RESID 68 (K): N 118.900 118.900 119.753 -0.853 RESID 68 (K): HA 4.310 4.310 4.159 0.151 RESID 68 (K): C 175.100 175.100 176.183 -1.083 RESID 68 (K): CA 56.400 56.400 57.562 -1.162 RESID 68 (K): CB 33.500 33.500 33.173 0.327 RESID 68 (K): H 8.400 8.400 8.004 0.397 RESID 69 (A): N 120.400 120.400 120.549 -0.149 RESID 69 (A): HA 4.630 4.630 4.680 -0.050 RESID 69 (A): C 175.900 175.900 175.622 0.278 RESID 69 (A): CA 50.500 50.500 50.762 -0.262 RESID 69 (A): CB 24.000 24.000 21.875 2.125 RESID 69 (A): H 7.490 7.490 7.621 -0.131 RESID 70 (T): N 109.700 109.700 118.851 -9.151 RESID 70 (T): HA 4.750 4.750 4.357 0.393 RESID 70 (T): C 175.600 175.600 176.004 -0.404 RESID 70 (T): CA 59.600 59.600 62.251 -2.651 RESID 70 (T): CB 70.700 70.700 69.862 0.838 RESID 70 (T): H 7.930 7.930 8.524 -0.594 RESID 71 (T): N 111.300 111.300 116.516 -5.216 RESID 71 (T): HA 4.110 4.110 4.160 -0.050 RESID 71 (T): C 177.500 177.500 176.817 0.683 RESID 71 (T): CA 65.100 65.100 66.145 -1.045 RESID 71 (T): CB 68.900 68.900 68.699 0.201 RESID 71 (T): H 9.030 9.030 8.619 0.411 RESID 72 (E): N 122.300 122.300 121.439 0.861 RESID 72 (E): HA 3.860 3.860 4.099 -0.239 RESID 72 (E): C 177.500 177.500 179.209 -1.709 RESID 72 (E): CA 59.900 59.900 59.684 0.216 RESID 72 (E): CB 29.000 29.000 28.991 0.010 RESID 72 (E): H 8.830 8.830 8.908 -0.078 RESID 73 (Q): N 116.900 116.900 117.201 -0.301 RESID 73 (Q): HA 3.630 3.630 3.800 -0.170 RESID 73 (Q): C 174.000 174.000 177.260 -3.260 RESID 73 (Q): CA 58.000 58.000 58.318 -0.318 RESID 73 (Q): CB 28.600 28.600 27.942 0.658 RESID 73 (Q): H 7.280 7.280 8.281 -1.001 RESID 74 (Y): N 112.700 112.700 115.052 -2.352 RESID 74 (Y): HA 4.080 4.080 4.005 0.075 RESID 74 (Y): C 173.900 173.900 177.069 -3.169 RESID 74 (Y): CA 56.800 56.800 58.399 -1.599 RESID 74 (Y): CB 40.300 40.300 39.123 1.177 RESID 74 (Y): H 6.310 6.310 7.253 -0.943 RESID 75 (F): N 108.000 108.000 116.030 -8.030 RESID 75 (F): HA 4.660 4.660 4.472 0.188 RESID 75 (F): C 177.900 177.900 174.331 3.569 RESID 75 (F): CA 57.400 57.400 57.721 -0.321 RESID 75 (F): CB 39.700 39.700 38.203 1.497 RESID 75 (F): H 7.760 7.760 7.984 -0.224 RESID 76 (V): N 120.700 120.700 120.377 0.323 RESID 76 (V): HA 4.770 4.770 4.520 0.250 RESID 76 (V): C 180.000 180.000 176.681 3.319 RESID 76 (V): CA 62.900 62.900 61.357 1.543 RESID 76 (V): CB 31.200 31.200 32.734 -1.534 RESID 76 (V): H 7.010 7.010 7.616 -0.606 RESID 77 (L): N 131.600 131.600 128.764 2.836 RESID 77 (L): HA 4.030 4.030 4.083 -0.053 RESID 77 (L): C 179.000 179.000 179.087 -0.087 RESID 77 (L): CA 59.100 59.100 58.799 0.301 RESID 77 (L): CB 41.000 41.000 41.005 -0.005 RESID 77 (L): H 8.860 8.860 8.600 0.260 RESID 78 (K): N 116.700 116.700 118.679 -1.979 RESID 78 (K): HA 4.210 4.210 4.003 0.207 RESID 78 (K): C 178.000 178.000 178.855 -0.855 RESID 78 (K): CA 59.100 59.100 59.078 0.022 RESID 78 (K): CB 31.100 31.100 31.666 -0.566 RESID 78 (K): H 9.540 9.540 8.353 1.187 RESID 79 (N): N 121.500 121.500 119.562 1.938 RESID 79 (N): HA 4.650 4.650 4.482 0.168 RESID 79 (N): C 176.200 176.200 177.566 -1.366 RESID 79 (N): CA 54.600 54.600 55.388 -0.788 RESID 79 (N): CB 37.200 37.200 38.105 -0.905 RESID 79 (N): H 7.340 7.340 7.895 -0.555 RESID 80 (L): N 124.300 124.300 122.646 1.654 RESID 80 (L): HA 4.030 4.030 4.196 -0.166 RESID 80 (L): C 178.700 178.700 178.016 0.684 RESID 80 (L): CA 58.800 58.800 57.944 0.856 RESID 80 (L): CB 40.800 40.800 41.705 -0.905 RESID 80 (L): H 8.260 8.260 8.512 -0.252 RESID 81 (A): N 118.100 118.100 120.776 -2.676 RESID 81 (A): HA 3.870 3.870 3.896 -0.026 RESID 81 (A): C 177.600 177.600 179.098 -1.498 RESID 81 (A): CA 55.200 55.200 55.052 0.148 RESID 81 (A): CB 17.300 17.300 18.008 -0.708 RESID 81 (A): H 8.580 8.580 7.855 0.725 RESID 82 (A): N 119.800 119.800 120.718 -0.918 RESID 82 (A): HA 4.210 4.210 3.936 0.274 RESID 82 (A): C 180.700 180.700 179.472 1.228 RESID 82 (A): CA 55.400 55.400 54.630 0.770 RESID 82 (A): CB 17.900 17.900 18.389 -0.489 RESID 82 (A): H 7.230 7.230 7.557 -0.327 RESID 83 (R): N 118.300 118.300 119.171 -0.871 RESID 83 (R): HA 4.340 4.340 4.033 0.307 RESID 83 (R): C 180.500 180.500 178.945 1.555 RESID 83 (R): CA 58.500 58.500 57.991 0.509 RESID 83 (R): CB 31.900 31.900 29.562 2.338 RESID 83 (R): H 8.510 8.510 7.905 0.605 RESID 84 (I): N 121.300 121.300 119.805 1.495 RESID 84 (I): HA 3.380 3.380 3.644 -0.264 RESID 84 (I): C 177.300 177.300 177.634 -0.334 RESID 84 (I): CA 66.200 66.200 65.731 0.469 RESID 84 (I): CB 37.700 37.700 37.319 0.381 RESID 84 (I): H 8.340 8.340 8.289 0.051 RESID 85 (D): N 120.200 120.200 119.479 0.721 RESID 85 (D): HA 4.410 4.410 4.247 0.163 RESID 85 (D): C 180.200 180.200 178.413 1.787 RESID 85 (D): CA 58.000 58.000 57.556 0.444 RESID 85 (D): CB 39.500 39.500 40.740 -1.240 RESID 85 (D): H 8.330 8.330 7.719 0.611 RESID 86 (E): N 121.100 121.100 119.441 1.659 RESID 86 (E): HA 4.120 4.120 4.062 0.058 RESID 86 (E): C 179.800 179.800 179.427 0.373 RESID 86 (E): CA 59.300 59.300 59.264 0.036 RESID 86 (E): CB 29.500 29.500 29.464 0.036 RESID 86 (E): H 8.060 8.060 8.062 -0.002 RESID 87 (L): N 122.700 122.700 119.195 3.505 RESID 87 (L): HA 4.200 4.200 4.166 0.034 RESID 87 (L): C 180.500 180.500 179.374 1.126 RESID 87 (L): CA 58.200 58.200 57.398 0.802 RESID 87 (L): CB 42.100 42.100 41.854 0.246 RESID 87 (L): H 8.090 8.090 7.803 0.287 RESID 88 (V): N 122.800 122.800 120.740 2.060 RESID 88 (V): HA 3.540 3.540 3.651 -0.111 RESID 88 (V): C 179.200 179.200 177.831 1.369 RESID 88 (V): CA 66.800 66.800 66.810 -0.010 RESID 88 (V): CB 32.300 32.300 31.298 1.002 RESID 88 (V): H 9.030 9.030 7.988 1.042 RESID 89 (A): N 122.900 122.900 121.316 1.584 RESID 89 (A): HA 4.220 4.220 4.064 0.156 RESID 89 (A): C 180.000 180.000 179.168 0.832 RESID 89 (A): CA 54.700 54.700 54.959 -0.259 RESID 89 (A): CB 18.000 18.000 18.286 -0.286 RESID 89 (A): H 8.170 8.170 7.879 0.291 RESID 90 (A): N 120.100 120.100 120.369 -0.269 RESID 90 (A): HA 4.270 4.270 4.299 -0.029 RESID 90 (A): C 179.200 179.200 180.052 -0.852 RESID 90 (A): CA 53.900 53.900 54.455 -0.555 RESID 90 (A): CB 18.500 18.500 18.595 -0.095 RESID 90 (A): H 7.820 7.820 8.042 -0.222 RESID 91 (K): N 118.900 118.900 119.410 -0.510 RESID 91 (K): HA 4.190 4.190 4.193 -0.003 RESID 91 (K): C 178.400 178.400 177.992 0.408 RESID 91 (K): CA 58.500 58.500 58.576 -0.076 RESID 91 (K): CB 32.400 32.400 32.526 -0.126 RESID 91 (K): H 7.660 7.660 7.964 -0.304 RESID 92 (G): N 107.200 107.200 104.970 2.230 RESID 92 (G): C 174.700 174.700 173.604 1.096 RESID 92 (G): CA 46.000 46.000 45.096 0.903 RESID 92 (G): H 8.090 8.090 7.588 0.502 RESID 93 (A): N 123.300 123.300 122.240 1.060 RESID 93 (A): HA 4.320 4.320 4.330 -0.010 RESID 93 (A): C 178.300 178.300 175.374 2.926 RESID 93 (A): CA 53.100 53.100 52.049 1.051 RESID 93 (A): CB 19.000 19.000 20.173 -1.173 RESID 93 (A): H 7.900 7.900 7.413 0.487 RESID 94 (L): N 119.800 119.800 123.930 -4.130 RESID 94 (L): HA 4.290 4.290 4.618 -0.328 RESID 94 (L): C 177.900 177.900 176.843 1.057 RESID 94 (L): CA 55.900 55.900 53.291 2.610 RESID 94 (L): CB 42.300 42.300 44.524 -2.224 RESID 94 (L): H 7.940 7.940 8.056 -0.116 RESID 95 (E): N 120.100 120.100 118.597 1.503 RESID 95 (E): HA 4.190 4.190 4.018 0.172 RESID 95 (E): C 176.500 176.500 176.572 -0.072 RESID 95 (E): CA 56.900 56.900 57.105 -0.205 RESID 95 (E): CB 30.200 30.200 29.184 1.016 RESID 95 (E): H 8.130 8.130 8.543 -0.413 RESID 96 (H): N 119.200 119.200 119.535 -0.335 RESID 96 (H): CA 56.300 56.300 58.222 -1.922 RESID 96 (H): CB 30.300 30.300 28.705 1.595 RESID 96 (H): H 8.160 8.160 8.751 -0.591 N HA C CA CB H RESID 3 (S): 6.631 0.279 -0.708 0.108 0.341 1.283 RESID 4 (T): 1.709 -0.276 -0.417 1.366 -1.134 0.028 RESID 5 (F): -0.936 -0.452 ----- 1.038 -0.158 0.695 RESID 6 (D): 1.152 -0.180 0.812 -0.325 0.448 -0.078 RESID 7 (R): -0.513 0.015 0.726 0.907 1.361 0.194 RESID 8 (V): 0.886 -0.240 -0.936 0.478 0.235 0.386 RESID 9 (A): 1.331 -0.274 -0.670 0.366 -0.524 0.629 RESID 10 (T): -2.012 -0.178 -1.016 0.199 0.384 0.158 RESID 11 (I): 0.064 0.267 1.548 -0.272 0.893 -0.120 RESID 12 (I): 3.821 -0.232 -0.884 1.665 0.276 0.666 RESID 13 (A): -0.076 -0.027 0.835 0.595 0.254 0.731 RESID 14 (E): -2.434 0.024 -0.077 0.236 0.652 0.101 RESID 15 (T): 0.050 -0.021 0.366 0.371 0.153 -0.035 RESID 16 (C): -1.363 -0.053 0.102 0.283 0.454 0.361 RESID 17 (D): -1.020 -0.077 0.138 -0.033 -1.169 -0.138 RESID 18 (I): -2.927 0.067 5.201 0.526 2.179 -0.050 RESID 19 (P): ----- -0.141 ----- 0.026 -0.575 ----- RESID 20 (R): 3.344 -0.026 -0.192 -0.316 -0.270 0.269 RESID 21 (E): -0.166 0.129 -0.294 -0.020 -0.480 1.038 RESID 22 (T): 0.071 0.010 -1.711 -0.091 0.297 0.017 RESID 23 (I): -3.583 -0.213 -0.581 1.397 2.089 0.288 RESID 24 (T): -0.391 0.296 ----- 0.230 -0.076 0.763 RESID 25 (P): ----- -0.061 -1.146 0.213 0.204 ----- RESID 26 (E): -4.804 -0.198 0.842 0.767 0.062 -1.035 RESID 27 (S): 1.540 -0.268 -1.252 1.947 -0.131 0.415 RESID 28 (H): 2.610 -0.201 2.216 0.070 1.639 1.736 RESID 29 (A): -1.867 -0.092 -2.674 0.018 -0.091 0.329 RESID 30 (I): -2.450 -0.209 -0.817 -0.848 0.599 0.890 RESID 31 (D): 1.391 -0.319 ----- 0.591 -1.352 -0.076 RESID 32 (D): -4.697 0.443 -0.515 -0.099 0.427 0.410 RESID 33 (L): -4.101 0.063 0.059 -0.512 -1.544 -0.769 RESID 34 (G): -0.306 ----- -0.186 1.252 ----- -0.733 RESID 35 (I): -0.050 -0.003 0.601 1.055 -0.090 -0.299 RESID 36 (D): -1.687 0.255 -0.229 -1.357 -0.370 0.671 RESID 37 (S): -4.127 -0.080 -0.838 -0.689 2.858 0.256 RESID 38 (L): 4.502 0.085 1.816 0.503 -0.657 0.009 RESID 39 (D): 2.337 -0.183 0.886 0.280 -0.353 0.716 RESID 40 (F): -2.766 -0.267 0.475 1.349 -0.882 0.529 RESID 41 (L): -0.998 0.131 0.522 -0.283 -0.180 -0.501 RESID 42 (D): 0.957 -0.098 1.079 0.645 -0.397 -0.615 RESID 43 (I): 2.801 -0.144 -0.594 0.246 0.285 0.715 RESID 44 (A): -0.130 -0.018 -0.832 0.922 0.477 1.262 RESID 45 (F): -1.411 0.372 0.779 -1.218 0.103 0.112 RESID 46 (A): -0.547 0.126 2.025 0.029 1.042 -0.145 RESID 47 (I): 3.482 0.029 -0.725 0.044 0.226 1.193 RESID 48 (D): 3.121 -0.048 1.266 0.073 0.147 0.585 RESID 49 (K): -0.126 -0.159 0.464 0.383 0.062 -0.298 RESID 50 (A): -0.991 -0.113 0.655 0.207 0.162 0.319 RESID 51 (F): -3.601 -0.055 0.283 0.006 1.070 0.590 RESID 52 (G): 4.461 ----- 0.574 1.859 ----- 0.122 RESID 53 (I): -4.077 0.154 -0.202 -0.902 3.314 -0.052 RESID 54 (K): 0.316 -0.112 0.642 -1.026 -1.592 -0.131 RESID 55 (L): 4.180 -0.564 ----- 1.149 0.431 2.330 RESID 56 (P): ----- 0.371 -1.240 -0.607 -3.078 ----- RESID 57 (L): -2.799 -0.244 1.068 0.076 0.445 -0.189 RESID 58 (E): 0.484 0.045 -0.160 0.145 -0.149 0.285 RESID 59 (K): 1.388 0.085 -0.171 -0.369 0.194 -0.533 RESID 60 (W): 1.762 -0.169 -1.104 0.237 0.756 0.233 RESID 61 (T): -2.887 -0.199 -0.922 -0.038 0.309 0.049 RESID 62 (Q): 2.115 -0.185 -0.571 0.379 -0.094 -0.006 RESID 63 (E): -1.652 -0.060 0.443 0.684 0.779 0.310 RESID 64 (V): -0.761 -0.067 1.847 -0.910 -0.041 -0.011 RESID 65 (N): 2.517 -0.031 0.480 0.532 -0.034 0.402 RESID 66 (D): 0.820 0.048 -0.254 0.260 0.348 0.382 RESID 67 (G): 0.541 ----- -0.732 -0.033 ----- 0.329 RESID 68 (K): -0.853 0.151 -1.083 -1.162 0.327 0.397 RESID 69 (A): -0.149 -0.050 0.278 -0.262 2.125 -0.131 RESID 70 (T): -9.151 0.393 -0.404 -2.651 0.838 -0.594 RESID 71 (T): -5.216 -0.050 0.683 -1.045 0.201 0.411 RESID 72 (E): 0.861 -0.239 -1.709 0.216 0.010 -0.078 RESID 73 (Q): -0.301 -0.170 -3.260 -0.318 0.658 -1.001 RESID 74 (Y): -2.352 0.075 -3.169 -1.599 1.177 -0.943 RESID 75 (F): -8.030 0.188 3.569 -0.321 1.497 -0.224 RESID 76 (V): 0.323 0.250 3.319 1.543 -1.534 -0.606 RESID 77 (L): 2.836 -0.053 -0.087 0.301 -0.005 0.260 RESID 78 (K): -1.979 0.207 -0.855 0.022 -0.566 1.187 RESID 79 (N): 1.938 0.168 -1.366 -0.788 -0.905 -0.555 RESID 80 (L): 1.654 -0.166 0.684 0.856 -0.905 -0.252 RESID 81 (A): -2.676 -0.026 -1.498 0.148 -0.708 0.725 RESID 82 (A): -0.918 0.274 1.228 0.770 -0.489 -0.327 RESID 83 (R): -0.871 0.307 1.555 0.509 2.338 0.605 RESID 84 (I): 1.495 -0.264 -0.334 0.469 0.381 0.051 RESID 85 (D): 0.721 0.163 1.787 0.444 -1.240 0.611 RESID 86 (E): 1.659 0.058 0.373 0.036 0.036 -0.002 RESID 87 (L): 3.505 0.034 1.126 0.802 0.246 0.287 RESID 88 (V): 2.060 -0.111 1.369 -0.010 1.002 1.042 RESID 89 (A): 1.584 0.156 0.832 -0.259 -0.286 0.291 RESID 90 (A): -0.269 -0.029 -0.852 -0.555 -0.095 -0.222 RESID 91 (K): -0.510 -0.003 0.408 -0.076 -0.126 -0.304 RESID 92 (G): 2.230 ----- 1.096 0.903 ----- 0.502 RESID 93 (A): 1.060 -0.010 2.926 1.051 -1.173 0.487 RESID 94 (L): -4.130 -0.328 1.057 2.610 -2.224 -0.116 RESID 95 (E): 1.503 0.172 -0.072 -0.205 1.016 -0.413 RESID 96 (H): -0.335 ----- ----- -1.922 1.595 -0.591 DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 91 Average Difference: 0.178 +/- 2.675 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 98 Average Difference: -0.005 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 89 Average Difference: -0.163 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 0.840 ppm Count: 95 Average Difference: -0.151 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 91 Average Difference: -0.177 +/- 1.039 ppm DATA CS_STAT_INFO HN RMS: 0.609 ppm Count: 91 Average Difference: -0.192 +/- 0.581 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.028 0.552 RESID 2 (T): C 174.500 174.500 173.733 0.767 RESID 2 (T): CA 61.700 61.700 63.676 -1.976 RESID 2 (T): CB 70.400 70.400 68.401 1.999 RESID 3 (S): N 120.600 120.600 114.734 5.866 RESID 3 (S): HA 4.770 4.770 4.866 -0.096 RESID 3 (S): C 175.100 175.100 175.288 -0.188 RESID 3 (S): CA 58.300 58.300 56.628 1.672 RESID 3 (S): CB 65.000 65.000 65.886 -0.886 RESID 3 (S): H 9.090 9.090 8.179 0.911 RESID 4 (T): N 120.500 120.500 120.497 0.003 RESID 4 (T): HA 4.230 4.230 4.310 -0.080 RESID 4 (T): C 176.200 176.200 176.444 -0.244 RESID 4 (T): CA 67.700 67.700 67.222 0.478 RESID 4 (T): CB 67.500 67.500 68.892 -1.392 RESID 4 (T): H 8.890 8.890 8.843 0.047 RESID 5 (F): N 121.100 121.100 122.109 -1.009 RESID 5 (F): HA 3.800 3.800 4.214 -0.414 RESID 5 (F): CA 62.700 62.700 61.466 1.234 RESID 5 (F): CB 38.700 38.700 38.383 0.317 RESID 5 (F): H 9.110 9.110 8.228 0.882 RESID 6 (D): N 119.800 119.800 118.002 1.798 RESID 6 (D): HA 3.840 3.840 3.967 -0.127 RESID 6 (D): C 179.200 179.200 178.384 0.816 RESID 6 (D): CA 57.900 57.900 58.115 -0.215 RESID 6 (D): CB 40.900 40.900 40.250 0.650 RESID 6 (D): H 8.120 8.120 8.355 -0.235 RESID 7 (R): N 119.200 119.200 119.567 -0.367 RESID 7 (R): HA 4.070 4.070 4.044 0.026 RESID 7 (R): C 179.400 179.400 178.685 0.715 RESID 7 (R): CA 59.300 59.300 58.483 0.817 RESID 7 (R): CB 31.100 31.100 29.771 1.329 RESID 7 (R): H 8.020 8.020 7.785 0.235 RESID 8 (V): N 120.600 120.600 119.588 1.012 RESID 8 (V): HA 3.510 3.510 3.783 -0.273 RESID 8 (V): C 176.800 176.800 178.056 -1.256 RESID 8 (V): CA 67.000 67.000 65.785 1.215 RESID 8 (V): CB 31.600 31.600 30.803 0.797 RESID 8 (V): H 8.520 8.520 8.205 0.315 RESID 9 (A): N 122.800 122.800 121.678 1.122 RESID 9 (A): HA 3.670 3.670 3.912 -0.242 RESID 9 (A): C 179.000 179.000 179.621 -0.621 RESID 9 (A): CA 55.800 55.800 55.331 0.469 RESID 9 (A): CB 17.200 17.200 17.883 -0.683 RESID 9 (A): H 8.920 8.920 8.257 0.663 RESID 10 (T): N 114.300 114.300 116.115 -1.815 RESID 10 (T): HA 3.800 3.800 3.918 -0.118 RESID 10 (T): C 175.500 175.500 176.555 -1.055 RESID 10 (T): CA 67.400 67.400 67.314 0.086 RESID 10 (T): CB 68.900 68.900 68.736 0.164 RESID 10 (T): H 7.790 7.790 7.718 0.072 RESID 11 (I): N 122.100 122.100 121.747 0.353 RESID 11 (I): HA 3.880 3.880 3.658 0.222 RESID 11 (I): C 179.700 179.700 177.807 1.893 RESID 11 (I): CA 65.500 65.500 65.619 -0.119 RESID 11 (I): CB 38.600 38.600 37.620 0.980 RESID 11 (I): H 7.760 7.760 7.800 -0.040 RESID 12 (I): N 123.100 123.100 120.366 2.734 RESID 12 (I): HA 3.410 3.410 3.598 -0.188 RESID 12 (I): C 176.800 176.800 177.861 -1.061 RESID 12 (I): CA 67.000 67.000 65.309 1.691 RESID 12 (I): CB 37.900 37.900 37.478 0.422 RESID 12 (I): H 8.750 8.750 8.049 0.701 RESID 13 (A): N 122.600 122.600 122.826 -0.226 RESID 13 (A): HA 4.280 4.280 4.269 0.011 RESID 13 (A): C 180.700 180.700 179.919 0.781 RESID 13 (A): CA 55.700 55.700 55.147 0.553 RESID 13 (A): CB 18.600 18.600 18.241 0.360 RESID 13 (A): H 8.430 8.430 7.997 0.433 RESID 14 (E): N 114.500 114.500 117.413 -2.913 RESID 14 (E): HA 4.190 4.190 4.124 0.066 RESID 14 (E): C 179.100 179.100 179.063 0.037 RESID 14 (E): CA 58.400 58.400 58.556 -0.156 RESID 14 (E): CB 30.000 30.000 29.492 0.508 RESID 14 (E): H 8.290 8.290 7.981 0.309 RESID 15 (T): N 115.500 115.500 113.972 1.528 RESID 15 (T): HA 4.080 4.080 4.178 -0.098 RESID 15 (T): C 176.200 176.200 175.914 0.286 RESID 15 (T): CA 66.500 66.500 65.179 1.321 RESID 15 (T): CB 69.400 69.400 69.858 -0.458 RESID 15 (T): H 8.390 8.390 8.112 0.278 RESID 16 (C): N 116.000 116.000 118.806 -2.806 RESID 16 (C): HA 4.570 4.570 4.684 -0.114 RESID 16 (C): C 173.700 173.700 173.451 0.249 RESID 16 (C): CA 59.200 59.200 58.093 1.107 RESID 16 (C): CB 29.600 29.600 29.113 0.487 RESID 16 (C): H 8.130 8.130 8.019 0.111 RESID 17 (D): N 119.900 119.900 121.380 -1.480 RESID 17 (D): HA 4.410 4.410 4.511 -0.101 RESID 17 (D): C 174.700 174.700 174.559 0.141 RESID 17 (D): CA 55.200 55.200 55.248 -0.048 RESID 17 (D): CB 38.900 38.900 39.780 -0.880 RESID 17 (D): H 7.740 7.740 7.781 -0.041 RESID 18 (I): N 119.100 119.100 120.691 -1.591 RESID 18 (I): HA 4.590 4.590 4.584 0.006 RESID 18 (I): C 179.400 179.400 173.964 5.436 RESID 18 (I): CA 57.800 57.800 56.692 1.108 RESID 18 (I): CB 42.000 42.000 38.754 3.246 RESID 18 (I): H 7.410 7.410 7.675 -0.265 RESID 19 (P): HA 4.370 4.370 4.523 -0.153 RESID 19 (P): CA 63.100 63.100 62.990 0.110 RESID 19 (P): CB 32.100 32.100 32.792 -0.692 RESID 20 (R): N 129.100 129.100 125.973 3.127 RESID 20 (R): HA 3.860 3.860 3.964 -0.104 RESID 20 (R): C 178.500 178.500 178.438 0.062 RESID 20 (R): CA 58.800 58.800 59.291 -0.491 RESID 20 (R): CB 29.500 29.500 29.883 -0.383 RESID 20 (R): H 9.150 9.150 8.787 0.363 RESID 21 (E): N 117.300 117.300 116.647 0.653 RESID 21 (E): HA 4.300 4.300 4.196 0.104 RESID 21 (E): C 177.200 177.200 177.134 0.066 RESID 21 (E): CA 58.600 58.600 58.593 0.007 RESID 21 (E): CB 28.500 28.500 29.021 -0.521 RESID 21 (E): H 9.820 9.820 8.848 0.972 RESID 22 (T): N 110.200 110.200 110.969 -0.769 RESID 22 (T): HA 4.340 4.340 4.444 -0.104 RESID 22 (T): C 173.000 173.000 174.065 -1.065 RESID 22 (T): CA 62.300 62.300 61.550 0.750 RESID 22 (T): CB 70.000 70.000 69.087 0.913 RESID 22 (T): H 7.780 7.780 7.641 0.139 RESID 23 (I): N 122.600 122.600 125.726 -3.126 RESID 23 (I): HA 4.000 4.000 4.453 -0.453 RESID 23 (I): C 174.700 174.700 174.918 -0.218 RESID 23 (I): CA 62.600 62.600 60.403 2.197 RESID 23 (I): CB 38.500 38.500 37.740 0.760 RESID 23 (I): H 7.590 7.590 7.417 0.173 RESID 24 (T): N 118.600 118.600 118.331 0.269 RESID 24 (T): HA 5.290 5.290 4.979 0.311 RESID 24 (T): CA 59.000 59.000 58.635 0.365 RESID 24 (T): CB 69.800 69.800 69.360 0.440 RESID 24 (T): H 8.580 8.580 8.369 0.211 RESID 25 (P): HA 3.770 3.770 3.817 -0.047 RESID 25 (P): C 176.200 176.200 177.358 -1.158 RESID 25 (P): CA 64.900 64.900 64.709 0.191 RESID 25 (P): CB 31.800 31.800 31.381 0.419 RESID 26 (E): N 110.900 110.900 113.930 -3.030 RESID 26 (E): HA 4.170 4.170 4.316 -0.146 RESID 26 (E): C 176.900 176.900 176.143 0.757 RESID 26 (E): CA 56.300 56.300 55.230 1.070 RESID 26 (E): CB 29.500 29.500 28.352 1.148 RESID 26 (E): H 7.380 7.380 8.468 -1.088 RESID 27 (S): N 118.100 118.100 116.728 1.372 RESID 27 (S): HA 4.300 4.300 4.405 -0.105 RESID 27 (S): C 172.100 172.100 173.784 -1.684 RESID 27 (S): CA 61.000 61.000 58.453 2.546 RESID 27 (S): CB 64.200 64.200 64.385 -0.185 RESID 27 (S): H 8.040 8.040 7.371 0.669 RESID 28 (H): N 128.200 128.200 127.452 0.748 RESID 28 (H): HA 4.740 4.740 4.949 -0.209 RESID 28 (H): C 178.200 178.200 175.908 2.292 RESID 28 (H): CA 56.300 56.300 55.849 0.451 RESID 28 (H): CB 32.600 32.600 31.769 0.831 RESID 28 (H): H 10.680 10.680 8.817 1.863 RESID 29 (A): N 130.100 130.100 131.651 -1.551 RESID 29 (A): HA 3.950 3.950 4.130 -0.180 RESID 29 (A): C 175.700 175.700 178.803 -3.103 RESID 29 (A): CA 55.900 55.900 55.939 -0.039 RESID 29 (A): CB 18.800 18.800 19.220 -0.420 RESID 29 (A): H 9.270 9.270 8.736 0.534 RESID 30 (I): N 113.300 113.300 115.554 -2.254 RESID 30 (I): HA 4.210 4.210 4.424 -0.214 RESID 30 (I): C 177.200 177.200 177.827 -0.627 RESID 30 (I): CA 62.900 62.900 63.781 -0.881 RESID 30 (I): CB 39.100 39.100 38.712 0.388 RESID 30 (I): H 8.540 8.540 8.111 0.429 RESID 31 (D): N 120.600 120.600 118.039 2.561 RESID 31 (D): HA 4.180 4.180 4.568 -0.388 RESID 31 (D): CA 57.500 57.500 56.729 0.771 RESID 31 (D): CB 40.000 40.000 41.257 -1.257 RESID 31 (D): H 8.480 8.480 8.297 0.183 RESID 32 (D): N 114.200 114.200 119.369 -5.169 RESID 32 (D): HA 5.060 5.060 4.805 0.255 RESID 32 (D): C 177.500 177.500 177.670 -0.170 RESID 32 (D): CA 56.000 56.000 55.118 0.882 RESID 32 (D): CB 42.200 42.200 42.744 -0.544 RESID 32 (D): H 8.450 8.450 7.883 0.567 RESID 33 (L): N 114.000 114.000 120.740 -6.740 RESID 33 (L): HA 4.470 4.470 4.328 0.142 RESID 33 (L): C 177.400 177.400 177.662 -0.262 RESID 33 (L): CA 54.900 54.900 55.619 -0.719 RESID 33 (L): CB 41.200 41.200 42.729 -1.529 RESID 33 (L): H 7.230 7.230 8.225 -0.995 RESID 34 (G): N 107.000 107.000 107.817 -0.817 RESID 34 (G): C 174.500 174.500 174.476 0.024 RESID 34 (G): CA 46.900 46.900 45.385 1.515 RESID 34 (G): H 7.330 7.330 8.169 -0.839 RESID 35 (I): N 120.700 120.700 120.411 0.289 RESID 35 (I): HA 4.110 4.110 4.263 -0.153 RESID 35 (I): C 175.300 175.300 174.858 0.442 RESID 35 (I): CA 62.000 62.000 60.406 1.594 RESID 35 (I): CB 37.900 37.900 39.177 -1.277 RESID 35 (I): H 7.820 7.820 8.004 -0.184 RESID 36 (D): N 126.800 126.800 127.827 -1.027 RESID 36 (D): HA 4.840 4.840 4.659 0.181 RESID 36 (D): C 177.100 177.100 177.311 -0.211 RESID 36 (D): CA 52.600 52.600 53.541 -0.941 RESID 36 (D): CB 42.500 42.500 43.112 -0.612 RESID 36 (D): H 8.780 8.780 8.335 0.445 RESID 37 (S): N 114.000 114.000 118.872 -4.872 RESID 37 (S): HA 4.170 4.170 4.457 -0.287 RESID 37 (S): C 175.700 175.700 176.472 -0.772 RESID 37 (S): CA 60.700 60.700 61.238 -0.538 RESID 37 (S): CB 65.800 65.800 62.915 2.885 RESID 37 (S): H 8.750 8.750 8.610 0.140 RESID 38 (L): N 123.200 123.200 121.611 1.589 RESID 38 (L): HA 4.220 4.220 4.232 -0.012 RESID 38 (L): C 180.200 180.200 178.656 1.544 RESID 38 (L): CA 57.800 57.800 57.985 -0.185 RESID 38 (L): CB 41.000 41.000 40.992 0.008 RESID 38 (L): H 8.030 8.030 8.076 -0.046 RESID 39 (D): N 121.500 121.500 119.048 2.452 RESID 39 (D): HA 4.440 4.440 4.534 -0.094 RESID 39 (D): C 179.000 179.000 178.930 0.070 RESID 39 (D): CA 57.200 57.200 57.218 -0.018 RESID 39 (D): CB 41.200 41.200 40.902 0.298 RESID 39 (D): H 8.390 8.390 7.780 0.610 RESID 40 (F): N 118.900 118.900 121.402 -2.502 RESID 40 (F): HA 4.050 4.050 4.447 -0.397 RESID 40 (F): C 177.500 177.500 176.813 0.687 RESID 40 (F): CA 61.800 61.800 60.660 1.140 RESID 40 (F): CB 38.400 38.400 39.614 -1.214 RESID 40 (F): H 8.640 8.640 8.073 0.567 RESID 41 (L): N 118.800 118.800 120.841 -2.041 RESID 41 (L): HA 3.980 3.980 3.747 0.233 RESID 41 (L): C 179.300 179.300 178.652 0.648 RESID 41 (L): CA 58.400 58.400 58.564 -0.164 RESID 41 (L): CB 41.000 41.000 41.364 -0.364 RESID 41 (L): H 7.660 7.660 8.070 -0.410 RESID 42 (D): N 119.700 119.700 119.533 0.167 RESID 42 (D): HA 4.590 4.590 4.566 0.024 RESID 42 (D): C 179.800 179.800 178.948 0.852 RESID 42 (D): CA 57.600 57.600 58.198 -0.598 RESID 42 (D): CB 40.300 40.300 40.535 -0.235 RESID 42 (D): H 7.320 7.320 7.820 -0.500 RESID 43 (I): N 122.700 122.700 120.104 2.596 RESID 43 (I): HA 3.520 3.520 3.673 -0.153 RESID 43 (I): C 177.100 177.100 177.849 -0.749 RESID 43 (I): CA 65.200 65.200 64.939 0.261 RESID 43 (I): CB 37.900 37.900 37.723 0.177 RESID 43 (I): H 8.090 8.090 7.471 0.619 RESID 44 (A): N 122.600 122.600 122.244 0.356 RESID 44 (A): HA 3.860 3.860 3.899 -0.039 RESID 44 (A): C 178.500 178.500 179.411 -0.911 RESID 44 (A): CA 55.700 55.700 54.544 1.157 RESID 44 (A): CB 18.300 18.300 17.860 0.440 RESID 44 (A): H 8.830 8.830 7.693 1.137 RESID 45 (F): N 117.300 117.300 119.189 -1.889 RESID 45 (F): HA 4.500 4.500 4.094 0.406 RESID 45 (F): C 178.300 178.300 177.355 0.945 RESID 45 (F): CA 60.600 60.600 61.756 -1.156 RESID 45 (F): CB 38.700 38.700 38.573 0.127 RESID 45 (F): H 8.090 8.090 8.423 -0.333 RESID 46 (A): N 121.600 121.600 122.327 -0.727 RESID 46 (A): HA 4.170 4.170 4.109 0.061 RESID 46 (A): C 181.400 181.400 179.903 1.497 RESID 46 (A): CA 55.000 55.000 54.928 0.072 RESID 46 (A): CB 19.200 19.200 18.038 1.162 RESID 46 (A): H 7.780 7.780 7.791 -0.011 RESID 47 (I): N 122.900 122.900 119.516 3.384 RESID 47 (I): HA 3.780 3.780 3.720 0.060 RESID 47 (I): C 177.000 177.000 177.637 -0.637 RESID 47 (I): CA 66.000 66.000 65.759 0.241 RESID 47 (I): CB 38.000 38.000 37.669 0.332 RESID 47 (I): H 8.960 8.960 7.841 1.119 RESID 48 (D): N 123.900 123.900 120.624 3.276 RESID 48 (D): HA 4.370 4.370 4.342 0.028 RESID 48 (D): C 180.200 180.200 178.911 1.289 RESID 48 (D): CA 57.700 57.700 57.587 0.113 RESID 48 (D): CB 40.300 40.300 40.170 0.129 RESID 48 (D): H 8.950 8.950 8.273 0.677 RESID 49 (K): N 117.500 117.500 118.098 -0.598 RESID 49 (K): HA 4.020 4.020 4.068 -0.048 RESID 49 (K): C 178.800 178.800 178.879 -0.079 RESID 49 (K): CA 58.600 58.600 58.796 -0.196 RESID 49 (K): CB 32.600 32.600 32.474 0.126 RESID 49 (K): H 7.590 7.590 7.844 -0.254 RESID 50 (A): N 121.100 121.100 122.361 -1.261 RESID 50 (A): HA 4.030 4.030 4.108 -0.078 RESID 50 (A): C 179.400 179.400 179.187 0.213 RESID 50 (A): CA 54.600 54.600 54.481 0.119 RESID 50 (A): CB 19.100 19.100 18.626 0.474 RESID 50 (A): H 8.180 8.180 7.551 0.629 RESID 51 (F): N 111.600 111.600 115.952 -4.352 RESID 51 (F): HA 4.540 4.540 4.545 -0.005 RESID 51 (F): C 176.200 176.200 176.427 -0.227 RESID 51 (F): CA 58.400 58.400 59.138 -0.738 RESID 51 (F): CB 40.500 40.500 39.219 1.281 RESID 51 (F): H 8.620 8.620 8.209 0.411 RESID 52 (G): N 112.100 112.100 107.358 4.742 RESID 52 (G): C 174.900 174.900 174.140 0.760 RESID 52 (G): CA 47.500 47.500 45.865 1.635 RESID 52 (G): H 8.140 8.140 7.911 0.229 RESID 53 (I): N 111.000 111.000 113.516 -2.516 RESID 53 (I): HA 4.670 4.670 4.548 0.122 RESID 53 (I): C 173.500 173.500 173.802 -0.302 RESID 53 (I): CA 58.600 58.600 58.626 -0.026 RESID 53 (I): CB 42.900 42.900 40.130 2.770 RESID 53 (I): H 7.520 7.520 7.521 -0.001 RESID 54 (K): N 119.600 119.600 119.495 0.105 RESID 54 (K): HA 4.610 4.610 4.690 -0.080 RESID 54 (K): C 175.900 175.900 175.196 0.704 RESID 54 (K): CA 53.300 53.300 54.763 -1.463 RESID 54 (K): CB 33.000 33.000 34.156 -1.156 RESID 54 (K): H 7.940 7.940 8.075 -0.135 RESID 55 (L): N 130.800 130.800 124.773 6.027 RESID 55 (L): HA 3.850 3.850 4.288 -0.438 RESID 55 (L): CA 53.300 53.300 52.537 0.763 RESID 55 (L): CB 42.000 42.000 41.330 0.670 RESID 55 (L): H 10.700 10.700 8.299 2.401 RESID 56 (P): HA 4.600 4.600 4.181 0.419 RESID 56 (P): C 174.600 174.600 175.889 -1.289 RESID 56 (P): CA 61.500 61.500 61.885 -0.385 RESID 56 (P): CB 27.500 27.500 29.878 -2.378 RESID 57 (L): N 121.300 121.300 122.153 -0.853 RESID 57 (L): HA 3.410 3.410 3.659 -0.249 RESID 57 (L): C 179.100 179.100 177.810 1.290 RESID 57 (L): CA 58.200 58.200 57.896 0.304 RESID 57 (L): CB 42.100 42.100 41.634 0.466 RESID 57 (L): H 7.490 7.490 7.735 -0.245 RESID 58 (E): N 119.200 119.200 118.504 0.696 RESID 58 (E): HA 3.980 3.980 3.847 0.133 RESID 58 (E): C 178.500 178.500 178.789 -0.289 RESID 58 (E): CA 59.900 59.900 59.844 0.056 RESID 58 (E): CB 28.700 28.700 28.837 -0.136 RESID 58 (E): H 8.860 8.860 8.524 0.336 RESID 59 (K): N 122.100 122.100 120.294 1.806 RESID 59 (K): HA 4.100 4.100 4.056 0.044 RESID 59 (K): C 178.700 178.700 178.890 -0.190 RESID 59 (K): CA 58.900 58.900 59.039 -0.139 RESID 59 (K): CB 32.200 32.200 32.128 0.072 RESID 59 (K): H 7.420 7.420 7.251 0.169 RESID 60 (W): N 120.000 120.000 119.196 0.804 RESID 60 (W): HA 4.200 4.200 4.442 -0.242 RESID 60 (W): C 178.300 178.300 179.340 -1.040 RESID 60 (W): CA 57.700 57.700 58.086 -0.385 RESID 60 (W): CB 28.600 28.600 28.030 0.570 RESID 60 (W): H 8.140 8.140 8.351 -0.211 RESID 61 (T): N 113.200 113.200 115.600 -2.400 RESID 61 (T): HA 3.870 3.870 4.149 -0.279 RESID 61 (T): C 176.300 176.300 177.097 -0.797 RESID 61 (T): CA 67.100 67.100 67.060 0.040 RESID 61 (T): CB 68.900 68.900 68.628 0.272 RESID 61 (T): H 8.390 8.390 8.248 0.142 RESID 62 (Q): N 122.300 122.300 120.400 1.900 RESID 62 (Q): HA 4.040 4.040 4.192 -0.152 RESID 62 (Q): C 177.900 177.900 178.598 -0.698 RESID 62 (Q): CA 59.000 59.000 58.463 0.537 RESID 62 (Q): CB 28.100 28.100 28.058 0.042 RESID 62 (Q): H 7.810 7.810 7.724 0.086 RESID 63 (E): N 119.000 119.000 120.587 -1.587 RESID 63 (E): HA 4.070 4.070 4.073 -0.003 RESID 63 (E): C 180.000 180.000 179.199 0.801 RESID 63 (E): CA 60.200 60.200 59.484 0.716 RESID 63 (E): CB 30.400 30.400 29.725 0.675 RESID 63 (E): H 8.410 8.410 8.298 0.112 RESID 64 (V): N 119.600 119.600 119.266 0.334 RESID 64 (V): HA 4.120 4.120 4.016 0.104 RESID 64 (V): C 180.600 180.600 178.833 1.767 RESID 64 (V): CA 65.400 65.400 66.287 -0.887 RESID 64 (V): CB 31.900 31.900 31.474 0.426 RESID 64 (V): H 8.170 8.170 8.235 -0.065 RESID 65 (N): N 121.700 121.700 118.602 3.098 RESID 65 (N): HA 4.510 4.510 4.558 -0.048 RESID 65 (N): C 177.300 177.300 176.251 1.049 RESID 65 (N): CA 56.300 56.300 55.773 0.527 RESID 65 (N): CB 38.100 38.100 38.322 -0.222 RESID 65 (N): H 8.550 8.550 8.192 0.358 RESID 66 (D): N 118.000 118.000 118.264 -0.264 RESID 66 (D): HA 4.770 4.770 4.752 0.018 RESID 66 (D): C 177.000 177.000 176.922 0.078 RESID 66 (D): CA 54.800 54.800 53.796 1.004 RESID 66 (D): CB 41.300 41.300 41.472 -0.172 RESID 66 (D): H 8.470 8.470 7.798 0.672 RESID 67 (G): N 108.600 108.600 107.524 1.076 RESID 67 (G): C 174.800 174.800 175.660 -0.860 RESID 67 (G): CA 46.000 46.000 45.708 0.292 RESID 67 (G): H 8.100 8.100 7.646 0.454 RESID 68 (K): N 118.900 118.900 119.190 -0.290 RESID 68 (K): HA 4.310 4.310 4.132 0.178 RESID 68 (K): C 175.100 175.100 176.570 -1.470 RESID 68 (K): CA 56.400 56.400 57.521 -1.121 RESID 68 (K): CB 33.500 33.500 33.089 0.411 RESID 68 (K): H 8.400 8.400 8.226 0.174 RESID 69 (A): N 120.400 120.400 119.567 0.833 RESID 69 (A): HA 4.630 4.630 4.697 -0.067 RESID 69 (A): C 175.900 175.900 175.831 0.069 RESID 69 (A): CA 50.500 50.500 50.736 -0.236 RESID 69 (A): CB 24.000 24.000 21.644 2.356 RESID 69 (A): H 7.490 7.490 7.464 0.026 RESID 70 (T): N 109.700 109.700 110.543 -0.843 RESID 70 (T): HA 4.750 4.750 4.568 0.182 RESID 70 (T): C 175.600 175.600 175.820 -0.220 RESID 70 (T): CA 59.600 59.600 60.105 -0.505 RESID 70 (T): CB 70.700 70.700 71.428 -0.728 RESID 70 (T): H 7.930 7.930 8.350 -0.420 RESID 71 (T): N 111.300 111.300 114.399 -3.099 RESID 71 (T): HA 4.110 4.110 4.098 0.012 RESID 71 (T): C 177.500 177.500 176.965 0.535 RESID 71 (T): CA 65.100 65.100 65.910 -0.810 RESID 71 (T): CB 68.900 68.900 68.488 0.412 RESID 71 (T): H 9.030 9.030 8.577 0.453 RESID 72 (E): N 122.300 122.300 121.677 0.623 RESID 72 (E): HA 3.860 3.860 4.183 -0.323 RESID 72 (E): C 177.500 177.500 179.141 -1.641 RESID 72 (E): CA 59.900 59.900 60.393 -0.493 RESID 72 (E): CB 29.000 29.000 28.673 0.327 RESID 72 (E): H 8.830 8.830 8.889 -0.059 RESID 73 (Q): N 116.900 116.900 116.925 -0.025 RESID 73 (Q): HA 3.630 3.630 3.839 -0.209 RESID 73 (Q): C 174.000 174.000 176.821 -2.821 RESID 73 (Q): CA 58.000 58.000 58.184 -0.184 RESID 73 (Q): CB 28.600 28.600 28.543 0.057 RESID 73 (Q): H 7.280 7.280 7.652 -0.372 RESID 74 (Y): N 112.700 112.700 113.387 -0.687 RESID 74 (Y): HA 4.080 4.080 4.220 -0.140 RESID 74 (Y): C 173.900 173.900 176.272 -2.372 RESID 74 (Y): CA 56.800 56.800 58.245 -1.445 RESID 74 (Y): CB 40.300 40.300 39.741 0.559 RESID 74 (Y): H 6.310 6.310 7.492 -1.182 RESID 75 (F): N 108.000 108.000 116.830 -8.830 RESID 75 (F): HA 4.660 4.660 4.426 0.234 RESID 75 (F): C 177.900 177.900 174.658 3.242 RESID 75 (F): CA 57.400 57.400 59.075 -1.675 RESID 75 (F): CB 39.700 39.700 40.051 -0.351 RESID 75 (F): H 7.760 7.760 8.317 -0.557 RESID 76 (V): N 120.700 120.700 120.920 -0.220 RESID 76 (V): HA 4.770 4.770 4.397 0.373 RESID 76 (V): C 180.000 180.000 176.723 3.277 RESID 76 (V): CA 62.900 62.900 61.825 1.075 RESID 76 (V): CB 31.200 31.200 32.209 -1.010 RESID 76 (V): H 7.010 7.010 7.545 -0.535 RESID 77 (L): N 131.600 131.600 128.514 3.086 RESID 77 (L): HA 4.030 4.030 4.152 -0.122 RESID 77 (L): C 179.000 179.000 179.019 -0.019 RESID 77 (L): CA 59.100 59.100 58.146 0.954 RESID 77 (L): CB 41.000 41.000 40.873 0.127 RESID 77 (L): H 8.860 8.860 8.716 0.144 RESID 78 (K): N 116.700 116.700 119.310 -2.610 RESID 78 (K): HA 4.210 4.210 3.987 0.223 RESID 78 (K): C 178.000 178.000 178.631 -0.631 RESID 78 (K): CA 59.100 59.100 59.126 -0.026 RESID 78 (K): CB 31.100 31.100 31.731 -0.631 RESID 78 (K): H 9.540 9.540 8.342 1.198 RESID 79 (N): N 121.500 121.500 119.772 1.728 RESID 79 (N): HA 4.650 4.650 4.498 0.152 RESID 79 (N): C 176.200 176.200 177.435 -1.235 RESID 79 (N): CA 54.600 54.600 55.481 -0.881 RESID 79 (N): CB 37.200 37.200 38.021 -0.821 RESID 79 (N): H 7.340 7.340 7.895 -0.555 RESID 80 (L): N 124.300 124.300 122.269 2.031 RESID 80 (L): HA 4.030 4.030 4.027 0.003 RESID 80 (L): C 178.700 178.700 178.013 0.687 RESID 80 (L): CA 58.800 58.800 58.298 0.502 RESID 80 (L): CB 40.800 40.800 41.663 -0.863 RESID 80 (L): H 8.260 8.260 8.558 -0.298 RESID 81 (A): N 118.100 118.100 120.392 -2.292 RESID 81 (A): HA 3.870 3.870 3.909 -0.039 RESID 81 (A): C 177.600 177.600 179.167 -1.567 RESID 81 (A): CA 55.200 55.200 54.989 0.212 RESID 81 (A): CB 17.300 17.300 17.995 -0.695 RESID 81 (A): H 8.580 8.580 7.700 0.880 RESID 82 (A): N 119.800 119.800 121.678 -1.878 RESID 82 (A): HA 4.210 4.210 3.870 0.340 RESID 82 (A): C 180.700 180.700 179.292 1.408 RESID 82 (A): CA 55.400 55.400 54.838 0.562 RESID 82 (A): CB 17.900 17.900 18.444 -0.544 RESID 82 (A): H 7.230 7.230 7.761 -0.531 RESID 83 (R): N 118.300 118.300 118.797 -0.497 RESID 83 (R): HA 4.340 4.340 4.215 0.125 RESID 83 (R): C 180.500 180.500 179.337 1.163 RESID 83 (R): CA 58.500 58.500 58.761 -0.261 RESID 83 (R): CB 31.900 31.900 29.769 2.131 RESID 83 (R): H 8.510 8.510 7.915 0.595 RESID 84 (I): N 121.300 121.300 119.913 1.387 RESID 84 (I): HA 3.380 3.380 3.623 -0.243 RESID 84 (I): C 177.300 177.300 177.720 -0.420 RESID 84 (I): CA 66.200 66.200 65.387 0.813 RESID 84 (I): CB 37.700 37.700 37.425 0.275 RESID 84 (I): H 8.340 8.340 8.188 0.152 RESID 85 (D): N 120.200 120.200 119.694 0.506 RESID 85 (D): HA 4.410 4.410 4.274 0.136 RESID 85 (D): C 180.200 180.200 178.603 1.597 RESID 85 (D): CA 58.000 58.000 57.449 0.551 RESID 85 (D): CB 39.500 39.500 40.891 -1.391 RESID 85 (D): H 8.330 8.330 7.927 0.403 RESID 86 (E): N 121.100 121.100 119.272 1.828 RESID 86 (E): HA 4.120 4.120 4.121 -0.001 RESID 86 (E): C 179.800 179.800 179.203 0.597 RESID 86 (E): CA 59.300 59.300 59.172 0.128 RESID 86 (E): CB 29.500 29.500 29.759 -0.259 RESID 86 (E): H 8.060 8.060 8.311 -0.251 RESID 87 (L): N 122.700 122.700 119.684 3.016 RESID 87 (L): HA 4.200 4.200 4.166 0.034 RESID 87 (L): C 180.500 180.500 178.966 1.534 RESID 87 (L): CA 58.200 58.200 57.166 1.034 RESID 87 (L): CB 42.100 42.100 42.028 0.072 RESID 87 (L): H 8.090 8.090 7.361 0.729 RESID 88 (V): N 122.800 122.800 119.424 3.376 RESID 88 (V): HA 3.540 3.540 3.667 -0.127 RESID 88 (V): C 179.200 179.200 177.824 1.376 RESID 88 (V): CA 66.800 66.800 66.244 0.556 RESID 88 (V): CB 32.300 32.300 31.610 0.690 RESID 88 (V): H 9.030 9.030 8.069 0.961 RESID 89 (A): N 122.900 122.900 121.749 1.151 RESID 89 (A): HA 4.220 4.220 4.146 0.074 RESID 89 (A): C 180.000 180.000 179.193 0.807 RESID 89 (A): CA 54.700 54.700 54.982 -0.282 RESID 89 (A): CB 18.000 18.000 18.161 -0.161 RESID 89 (A): H 8.170 8.170 8.081 0.089 RESID 90 (A): N 120.100 120.100 120.394 -0.294 RESID 90 (A): HA 4.270 4.270 4.151 0.119 RESID 90 (A): C 179.200 179.200 178.912 0.288 RESID 90 (A): CA 53.900 53.900 54.405 -0.505 RESID 90 (A): CB 18.500 18.500 18.436 0.064 RESID 90 (A): H 7.820 7.820 7.770 0.050 RESID 91 (K): N 118.900 118.900 118.729 0.171 RESID 91 (K): HA 4.190 4.190 4.259 -0.069 RESID 91 (K): C 178.400 178.400 178.132 0.268 RESID 91 (K): CA 58.500 58.500 57.686 0.814 RESID 91 (K): CB 32.400 32.400 32.715 -0.315 RESID 91 (K): H 7.660 7.660 7.735 -0.075 RESID 92 (G): N 107.200 107.200 106.535 0.665 RESID 92 (G): C 174.700 174.700 174.535 0.165 RESID 92 (G): CA 46.000 46.000 45.909 0.091 RESID 92 (G): H 8.090 8.090 7.527 0.563 RESID 93 (A): N 123.300 123.300 121.582 1.718 RESID 93 (A): HA 4.320 4.320 4.539 -0.219 RESID 93 (A): C 178.300 178.300 176.192 2.108 RESID 93 (A): CA 53.100 53.100 50.786 2.314 RESID 93 (A): CB 19.000 19.000 20.928 -1.928 RESID 93 (A): H 7.900 7.900 7.303 0.597 RESID 94 (L): N 119.800 119.800 115.825 3.975 RESID 94 (L): HA 4.290 4.290 4.090 0.200 RESID 94 (L): C 177.900 177.900 176.113 1.787 RESID 94 (L): CA 55.900 55.900 55.218 0.682 RESID 94 (L): CB 42.300 42.300 40.469 1.831 RESID 94 (L): H 7.940 7.940 8.487 -0.547 RESID 95 (E): N 120.100 120.100 119.121 0.979 RESID 95 (E): HA 4.190 4.190 4.224 -0.035 RESID 95 (E): C 176.500 176.500 175.711 0.789 RESID 95 (E): CA 56.900 56.900 56.879 0.021 RESID 95 (E): CB 30.200 30.200 28.299 1.901 RESID 95 (E): H 8.130 8.130 8.279 -0.149 RESID 96 (H): N 119.200 119.200 122.439 -3.239 RESID 96 (H): CA 56.300 56.300 56.251 0.049 RESID 96 (H): CB 30.300 30.300 30.262 0.038 RESID 96 (H): H 8.160 8.160 8.047 0.113 N HA C CA CB H RESID 3 (S): 5.866 -0.096 -0.188 1.672 -0.886 0.911 RESID 4 (T): 0.003 -0.080 -0.244 0.478 -1.392 0.047 RESID 5 (F): -1.009 -0.414 ----- 1.234 0.317 0.882 RESID 6 (D): 1.798 -0.127 0.816 -0.215 0.650 -0.235 RESID 7 (R): -0.367 0.026 0.715 0.817 1.329 0.235 RESID 8 (V): 1.012 -0.273 -1.256 1.215 0.797 0.315 RESID 9 (A): 1.122 -0.242 -0.621 0.469 -0.683 0.663 RESID 10 (T): -1.815 -0.118 -1.055 0.086 0.164 0.072 RESID 11 (I): 0.353 0.222 1.893 -0.119 0.980 -0.040 RESID 12 (I): 2.734 -0.188 -1.061 1.691 0.422 0.701 RESID 13 (A): -0.226 0.011 0.781 0.553 0.360 0.433 RESID 14 (E): -2.913 0.066 0.037 -0.156 0.508 0.309 RESID 15 (T): 1.528 -0.098 0.286 1.321 -0.458 0.278 RESID 16 (C): -2.806 -0.114 0.249 1.107 0.487 0.111 RESID 17 (D): -1.480 -0.101 0.141 -0.048 -0.880 -0.041 RESID 18 (I): -1.591 0.006 5.436 1.108 3.246 -0.265 RESID 19 (P): ----- -0.153 ----- 0.110 -0.692 ----- RESID 20 (R): 3.127 -0.104 0.062 -0.491 -0.383 0.363 RESID 21 (E): 0.653 0.104 0.066 0.007 -0.521 0.972 RESID 22 (T): -0.769 -0.104 -1.065 0.750 0.913 0.139 RESID 23 (I): -3.126 -0.453 -0.218 2.197 0.760 0.173 RESID 24 (T): 0.269 0.311 ----- 0.365 0.440 0.211 RESID 25 (P): ----- -0.047 -1.158 0.191 0.419 ----- RESID 26 (E): -3.030 -0.146 0.757 1.070 1.148 -1.088 RESID 27 (S): 1.372 -0.105 -1.684 2.546 -0.185 0.669 RESID 28 (H): 0.748 -0.209 2.292 0.451 0.831 1.863 RESID 29 (A): -1.551 -0.180 -3.103 -0.039 -0.420 0.534 RESID 30 (I): -2.254 -0.214 -0.627 -0.881 0.388 0.429 RESID 31 (D): 2.561 -0.388 ----- 0.771 -1.257 0.183 RESID 32 (D): -5.169 0.255 -0.170 0.882 -0.544 0.567 RESID 33 (L): -6.740 0.142 -0.262 -0.719 -1.529 -0.995 RESID 34 (G): -0.817 ----- 0.024 1.515 ----- -0.839 RESID 35 (I): 0.289 -0.153 0.442 1.594 -1.277 -0.184 RESID 36 (D): -1.027 0.181 -0.211 -0.941 -0.612 0.445 RESID 37 (S): -4.872 -0.287 -0.772 -0.538 2.885 0.140 RESID 38 (L): 1.589 -0.012 1.544 -0.185 0.008 -0.046 RESID 39 (D): 2.452 -0.094 0.070 -0.018 0.298 0.610 RESID 40 (F): -2.502 -0.397 0.687 1.140 -1.214 0.567 RESID 41 (L): -2.041 0.233 0.648 -0.164 -0.364 -0.410 RESID 42 (D): 0.167 0.024 0.852 -0.598 -0.235 -0.500 RESID 43 (I): 2.596 -0.153 -0.749 0.261 0.177 0.619 RESID 44 (A): 0.356 -0.039 -0.911 1.157 0.440 1.137 RESID 45 (F): -1.889 0.406 0.945 -1.156 0.127 -0.333 RESID 46 (A): -0.727 0.061 1.497 0.072 1.162 -0.011 RESID 47 (I): 3.384 0.060 -0.637 0.241 0.332 1.119 RESID 48 (D): 3.276 0.028 1.289 0.113 0.129 0.677 RESID 49 (K): -0.598 -0.048 -0.079 -0.196 0.126 -0.254 RESID 50 (A): -1.261 -0.078 0.213 0.119 0.474 0.629 RESID 51 (F): -4.352 -0.005 -0.227 -0.738 1.281 0.411 RESID 52 (G): 4.742 ----- 0.760 1.635 ----- 0.229 RESID 53 (I): -2.516 0.122 -0.302 -0.026 2.770 -0.001 RESID 54 (K): 0.105 -0.080 0.704 -1.463 -1.156 -0.135 RESID 55 (L): 6.027 -0.438 ----- 0.763 0.670 2.401 RESID 56 (P): ----- 0.419 -1.289 -0.385 -2.378 ----- RESID 57 (L): -0.853 -0.249 1.290 0.304 0.466 -0.245 RESID 58 (E): 0.696 0.133 -0.289 0.056 -0.136 0.336 RESID 59 (K): 1.806 0.044 -0.190 -0.139 0.072 0.169 RESID 60 (W): 0.804 -0.242 -1.040 -0.385 0.570 -0.211 RESID 61 (T): -2.400 -0.279 -0.797 0.040 0.272 0.142 RESID 62 (Q): 1.900 -0.152 -0.698 0.537 0.042 0.086 RESID 63 (E): -1.587 -0.003 0.801 0.716 0.675 0.112 RESID 64 (V): 0.334 0.104 1.767 -0.887 0.426 -0.065 RESID 65 (N): 3.098 -0.048 1.049 0.527 -0.222 0.358 RESID 66 (D): -0.264 0.018 0.078 1.004 -0.172 0.672 RESID 67 (G): 1.076 ----- -0.860 0.292 ----- 0.454 RESID 68 (K): -0.290 0.178 -1.470 -1.121 0.411 0.174 RESID 69 (A): 0.833 -0.067 0.069 -0.236 2.356 0.026 RESID 70 (T): -0.843 0.182 -0.220 -0.505 -0.728 -0.420 RESID 71 (T): -3.099 0.012 0.535 -0.810 0.412 0.453 RESID 72 (E): 0.623 -0.323 -1.641 -0.493 0.327 -0.059 RESID 73 (Q): -0.025 -0.209 -2.821 -0.184 0.057 -0.372 RESID 74 (Y): -0.687 -0.140 -2.372 -1.445 0.559 -1.182 RESID 75 (F): -8.830 0.234 3.242 -1.675 -0.351 -0.557 RESID 76 (V): -0.220 0.373 3.277 1.075 -1.010 -0.535 RESID 77 (L): 3.086 -0.122 -0.019 0.954 0.127 0.144 RESID 78 (K): -2.610 0.223 -0.631 -0.026 -0.631 1.198 RESID 79 (N): 1.728 0.152 -1.235 -0.881 -0.821 -0.555 RESID 80 (L): 2.031 0.003 0.687 0.502 -0.863 -0.298 RESID 81 (A): -2.292 -0.039 -1.567 0.212 -0.695 0.880 RESID 82 (A): -1.878 0.340 1.408 0.562 -0.544 -0.531 RESID 83 (R): -0.497 0.125 1.163 -0.261 2.131 0.595 RESID 84 (I): 1.387 -0.243 -0.420 0.813 0.275 0.152 RESID 85 (D): 0.506 0.136 1.597 0.551 -1.391 0.403 RESID 86 (E): 1.828 -0.001 0.597 0.128 -0.259 -0.251 RESID 87 (L): 3.016 0.034 1.534 1.034 0.072 0.729 RESID 88 (V): 3.376 -0.127 1.376 0.556 0.690 0.961 RESID 89 (A): 1.151 0.074 0.807 -0.282 -0.161 0.089 RESID 90 (A): -0.294 0.119 0.288 -0.505 0.064 0.050 RESID 91 (K): 0.171 -0.069 0.268 0.814 -0.315 -0.075 RESID 92 (G): 0.665 ----- 0.165 0.091 ----- 0.563 RESID 93 (A): 1.718 -0.219 2.108 2.314 -1.928 0.597 RESID 94 (L): 3.975 0.200 1.787 0.682 1.831 -0.547 RESID 95 (E): 0.979 -0.035 0.789 0.021 1.901 -0.149 RESID 96 (H): -3.239 ----- ----- 0.049 0.038 0.113 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 91 Average Difference: 0.027 +/- 2.508 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 98 Average Difference: -0.005 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.298 ppm Count: 89 Average Difference: -0.185 +/- 1.292 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 95 Average Difference: -0.238 +/- 0.858 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 91 Average Difference: -0.149 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 91 Average Difference: -0.199 +/- 0.571 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.045 0.535 RESID 2 (T): C 174.500 174.500 173.871 0.629 RESID 2 (T): CA 61.700 61.700 62.473 -0.773 RESID 2 (T): CB 70.400 70.400 68.076 2.324 RESID 3 (S): N 120.600 120.600 114.615 5.985 RESID 3 (S): HA 4.770 4.770 4.470 0.300 RESID 3 (S): C 175.100 175.100 176.223 -1.123 RESID 3 (S): CA 58.300 58.300 58.501 -0.201 RESID 3 (S): CB 65.000 65.000 64.828 0.172 RESID 3 (S): H 9.090 9.090 7.753 1.337 RESID 4 (T): N 120.500 120.500 119.192 1.308 RESID 4 (T): HA 4.230 4.230 4.414 -0.184 RESID 4 (T): C 176.200 176.200 176.064 0.136 RESID 4 (T): CA 67.700 67.700 67.009 0.691 RESID 4 (T): CB 67.500 67.500 69.031 -1.531 RESID 4 (T): H 8.890 8.890 9.191 -0.301 RESID 5 (F): N 121.100 121.100 120.317 0.783 RESID 5 (F): HA 3.800 3.800 4.285 -0.485 RESID 5 (F): CA 62.700 62.700 61.194 1.506 RESID 5 (F): CB 38.700 38.700 38.971 -0.272 RESID 5 (F): H 9.110 9.110 8.611 0.499 RESID 6 (D): N 119.800 119.800 119.201 0.599 RESID 6 (D): HA 3.840 3.840 4.184 -0.344 RESID 6 (D): C 179.200 179.200 178.591 0.609 RESID 6 (D): CA 57.900 57.900 58.042 -0.142 RESID 6 (D): CB 40.900 40.900 40.500 0.400 RESID 6 (D): H 8.120 8.120 7.883 0.237 RESID 7 (R): N 119.200 119.200 119.697 -0.497 RESID 7 (R): HA 4.070 4.070 4.023 0.047 RESID 7 (R): C 179.400 179.400 178.860 0.540 RESID 7 (R): CA 59.300 59.300 58.692 0.608 RESID 7 (R): CB 31.100 31.100 29.849 1.250 RESID 7 (R): H 8.020 8.020 8.003 0.017 RESID 8 (V): N 120.600 120.600 119.725 0.875 RESID 8 (V): HA 3.510 3.510 3.699 -0.189 RESID 8 (V): C 176.800 176.800 177.733 -0.933 RESID 8 (V): CA 67.000 67.000 66.540 0.460 RESID 8 (V): CB 31.600 31.600 31.523 0.077 RESID 8 (V): H 8.520 8.520 8.237 0.283 RESID 9 (A): N 122.800 122.800 121.311 1.489 RESID 9 (A): HA 3.670 3.670 3.810 -0.140 RESID 9 (A): C 179.000 179.000 179.488 -0.488 RESID 9 (A): CA 55.800 55.800 55.341 0.459 RESID 9 (A): CB 17.200 17.200 17.800 -0.600 RESID 9 (A): H 8.920 8.920 8.119 0.801 RESID 10 (T): N 114.300 114.300 115.970 -1.670 RESID 10 (T): HA 3.800 3.800 3.920 -0.120 RESID 10 (T): C 175.500 175.500 176.611 -1.111 RESID 10 (T): CA 67.400 67.400 67.300 0.100 RESID 10 (T): CB 68.900 68.900 68.735 0.165 RESID 10 (T): H 7.790 7.790 7.572 0.218 RESID 11 (I): N 122.100 122.100 121.871 0.229 RESID 11 (I): HA 3.880 3.880 3.643 0.237 RESID 11 (I): C 179.700 179.700 177.893 1.807 RESID 11 (I): CA 65.500 65.500 65.660 -0.161 RESID 11 (I): CB 38.600 38.600 37.661 0.939 RESID 11 (I): H 7.760 7.760 7.795 -0.035 RESID 12 (I): N 123.100 123.100 119.681 3.419 RESID 12 (I): HA 3.410 3.410 3.651 -0.241 RESID 12 (I): C 176.800 176.800 177.680 -0.880 RESID 12 (I): CA 67.000 67.000 65.338 1.662 RESID 12 (I): CB 37.900 37.900 37.465 0.435 RESID 12 (I): H 8.750 8.750 8.122 0.628 RESID 13 (A): N 122.600 122.600 122.890 -0.290 RESID 13 (A): HA 4.280 4.280 4.309 -0.029 RESID 13 (A): C 180.700 180.700 179.760 0.940 RESID 13 (A): CA 55.700 55.700 55.124 0.576 RESID 13 (A): CB 18.600 18.600 18.349 0.251 RESID 13 (A): H 8.430 8.430 7.701 0.729 RESID 14 (E): N 114.500 114.500 116.070 -1.570 RESID 14 (E): HA 4.190 4.190 4.138 0.052 RESID 14 (E): C 179.100 179.100 178.944 0.156 RESID 14 (E): CA 58.400 58.400 58.241 0.159 RESID 14 (E): CB 30.000 30.000 29.422 0.579 RESID 14 (E): H 8.290 8.290 7.980 0.310 RESID 15 (T): N 115.500 115.500 115.047 0.453 RESID 15 (T): HA 4.080 4.080 4.199 -0.119 RESID 15 (T): C 176.200 176.200 175.944 0.256 RESID 15 (T): CA 66.500 66.500 65.098 1.402 RESID 15 (T): CB 69.400 69.400 69.460 -0.061 RESID 15 (T): H 8.390 8.390 8.261 0.129 RESID 16 (C): N 116.000 116.000 117.775 -1.775 RESID 16 (C): HA 4.570 4.570 4.618 -0.048 RESID 16 (C): C 173.700 173.700 173.562 0.138 RESID 16 (C): CA 59.200 59.200 59.092 0.108 RESID 16 (C): CB 29.600 29.600 28.556 1.044 RESID 16 (C): H 8.130 8.130 7.922 0.208 RESID 17 (D): N 119.900 119.900 120.750 -0.850 RESID 17 (D): HA 4.410 4.410 4.462 -0.052 RESID 17 (D): C 174.700 174.700 174.589 0.111 RESID 17 (D): CA 55.200 55.200 55.173 0.027 RESID 17 (D): CB 38.900 38.900 39.784 -0.884 RESID 17 (D): H 7.740 7.740 7.872 -0.132 RESID 18 (I): N 119.100 119.100 121.195 -2.095 RESID 18 (I): HA 4.590 4.590 4.585 0.005 RESID 18 (I): C 179.400 179.400 173.858 5.542 RESID 18 (I): CA 57.800 57.800 56.895 0.905 RESID 18 (I): CB 42.000 42.000 39.447 2.553 RESID 18 (I): H 7.410 7.410 7.472 -0.062 RESID 19 (P): HA 4.370 4.370 4.462 -0.092 RESID 19 (P): CA 63.100 63.100 63.203 -0.103 RESID 19 (P): CB 32.100 32.100 32.192 -0.092 RESID 20 (R): N 129.100 129.100 126.726 2.374 RESID 20 (R): HA 3.860 3.860 3.930 -0.070 RESID 20 (R): C 178.500 178.500 178.255 0.245 RESID 20 (R): CA 58.800 58.800 59.336 -0.536 RESID 20 (R): CB 29.500 29.500 30.082 -0.582 RESID 20 (R): H 9.150 9.150 8.799 0.351 RESID 21 (E): N 117.300 117.300 116.077 1.223 RESID 21 (E): HA 4.300 4.300 4.257 0.043 RESID 21 (E): C 177.200 177.200 177.016 0.184 RESID 21 (E): CA 58.600 58.600 58.411 0.188 RESID 21 (E): CB 28.500 28.500 29.026 -0.526 RESID 21 (E): H 9.820 9.820 8.760 1.060 RESID 22 (T): N 110.200 110.200 110.789 -0.589 RESID 22 (T): HA 4.340 4.340 4.394 -0.054 RESID 22 (T): C 173.000 173.000 174.400 -1.400 RESID 22 (T): CA 62.300 62.300 61.813 0.487 RESID 22 (T): CB 70.000 70.000 69.322 0.678 RESID 22 (T): H 7.780 7.780 7.666 0.114 RESID 23 (I): N 122.600 122.600 125.352 -2.752 RESID 23 (I): HA 4.000 4.000 4.259 -0.259 RESID 23 (I): C 174.700 174.700 175.823 -1.123 RESID 23 (I): CA 62.600 62.600 61.181 1.419 RESID 23 (I): CB 38.500 38.500 37.223 1.277 RESID 23 (I): H 7.590 7.590 7.341 0.249 RESID 24 (T): N 118.600 118.600 120.158 -1.558 RESID 24 (T): HA 5.290 5.290 4.947 0.343 RESID 24 (T): CA 59.000 59.000 58.981 0.019 RESID 24 (T): CB 69.800 69.800 69.192 0.608 RESID 24 (T): H 8.580 8.580 7.934 0.646 RESID 25 (P): HA 3.770 3.770 3.907 -0.137 RESID 25 (P): C 176.200 176.200 177.439 -1.239 RESID 25 (P): CA 64.900 64.900 64.625 0.275 RESID 25 (P): CB 31.800 31.800 31.324 0.476 RESID 26 (E): N 110.900 110.900 112.981 -2.081 RESID 26 (E): HA 4.170 4.170 4.191 -0.021 RESID 26 (E): C 176.900 176.900 176.317 0.583 RESID 26 (E): CA 56.300 56.300 56.338 -0.038 RESID 26 (E): CB 29.500 29.500 29.145 0.354 RESID 26 (E): H 7.380 7.380 8.477 -1.097 RESID 27 (S): N 118.100 118.100 117.676 0.424 RESID 27 (S): HA 4.300 4.300 4.526 -0.226 RESID 27 (S): C 172.100 172.100 173.566 -1.466 RESID 27 (S): CA 61.000 61.000 59.311 1.689 RESID 27 (S): CB 64.200 64.200 64.131 0.069 RESID 27 (S): H 8.040 8.040 7.447 0.593 RESID 28 (H): N 128.200 128.200 125.820 2.380 RESID 28 (H): HA 4.740 4.740 4.792 -0.052 RESID 28 (H): C 178.200 178.200 175.826 2.374 RESID 28 (H): CA 56.300 56.300 56.270 0.030 RESID 28 (H): CB 32.600 32.600 31.554 1.046 RESID 28 (H): H 10.680 10.680 8.942 1.738 RESID 29 (A): N 130.100 130.100 131.473 -1.373 RESID 29 (A): HA 3.950 3.950 4.046 -0.096 RESID 29 (A): C 175.700 175.700 178.276 -2.576 RESID 29 (A): CA 55.900 55.900 55.690 0.210 RESID 29 (A): CB 18.800 18.800 18.936 -0.136 RESID 29 (A): H 9.270 9.270 8.693 0.577 RESID 30 (I): N 113.300 113.300 115.759 -2.459 RESID 30 (I): HA 4.210 4.210 4.463 -0.253 RESID 30 (I): C 177.200 177.200 177.739 -0.539 RESID 30 (I): CA 62.900 62.900 63.572 -0.672 RESID 30 (I): CB 39.100 39.100 39.067 0.033 RESID 30 (I): H 8.540 8.540 8.082 0.458 RESID 31 (D): N 120.600 120.600 119.456 1.144 RESID 31 (D): HA 4.180 4.180 4.401 -0.221 RESID 31 (D): CA 57.500 57.500 57.014 0.486 RESID 31 (D): CB 40.000 40.000 41.143 -1.143 RESID 31 (D): H 8.480 8.480 8.315 0.165 RESID 32 (D): N 114.200 114.200 118.732 -4.532 RESID 32 (D): HA 5.060 5.060 4.673 0.387 RESID 32 (D): C 177.500 177.500 178.041 -0.541 RESID 32 (D): CA 56.000 56.000 55.412 0.588 RESID 32 (D): CB 42.200 42.200 42.151 0.049 RESID 32 (D): H 8.450 8.450 7.997 0.453 RESID 33 (L): N 114.000 114.000 118.181 -4.181 RESID 33 (L): HA 4.470 4.470 4.425 0.045 RESID 33 (L): C 177.400 177.400 177.040 0.360 RESID 33 (L): CA 54.900 54.900 55.353 -0.453 RESID 33 (L): CB 41.200 41.200 42.924 -1.724 RESID 33 (L): H 7.230 7.230 8.011 -0.781 RESID 34 (G): N 107.000 107.000 106.554 0.446 RESID 34 (G): C 174.500 174.500 174.561 -0.061 RESID 34 (G): CA 46.900 46.900 45.215 1.685 RESID 34 (G): H 7.330 7.330 7.660 -0.330 RESID 35 (I): N 120.700 120.700 121.447 -0.747 RESID 35 (I): HA 4.110 4.110 4.205 -0.095 RESID 35 (I): C 175.300 175.300 175.098 0.202 RESID 35 (I): CA 62.000 62.000 60.472 1.528 RESID 35 (I): CB 37.900 37.900 38.729 -0.829 RESID 35 (I): H 7.820 7.820 7.916 -0.096 RESID 36 (D): N 126.800 126.800 127.838 -1.038 RESID 36 (D): HA 4.840 4.840 4.513 0.327 RESID 36 (D): C 177.100 177.100 177.265 -0.165 RESID 36 (D): CA 52.600 52.600 54.305 -1.705 RESID 36 (D): CB 42.500 42.500 42.575 -0.075 RESID 36 (D): H 8.780 8.780 8.447 0.333 RESID 37 (S): N 114.000 114.000 119.782 -5.782 RESID 37 (S): HA 4.170 4.170 4.145 0.025 RESID 37 (S): C 175.700 175.700 176.465 -0.765 RESID 37 (S): CA 60.700 60.700 60.960 -0.260 RESID 37 (S): CB 65.800 65.800 62.855 2.946 RESID 37 (S): H 8.750 8.750 8.525 0.225 RESID 38 (L): N 123.200 123.200 120.744 2.456 RESID 38 (L): HA 4.220 4.220 4.128 0.092 RESID 38 (L): C 180.200 180.200 178.750 1.450 RESID 38 (L): CA 57.800 57.800 58.064 -0.264 RESID 38 (L): CB 41.000 41.000 40.873 0.127 RESID 38 (L): H 8.030 8.030 7.951 0.079 RESID 39 (D): N 121.500 121.500 119.338 2.162 RESID 39 (D): HA 4.440 4.440 4.622 -0.182 RESID 39 (D): C 179.000 179.000 179.006 -0.006 RESID 39 (D): CA 57.200 57.200 57.758 -0.558 RESID 39 (D): CB 41.200 41.200 40.553 0.646 RESID 39 (D): H 8.390 8.390 7.687 0.703 RESID 40 (F): N 118.900 118.900 121.398 -2.498 RESID 40 (F): HA 4.050 4.050 4.191 -0.141 RESID 40 (F): C 177.500 177.500 176.639 0.861 RESID 40 (F): CA 61.800 61.800 61.213 0.587 RESID 40 (F): CB 38.400 38.400 39.217 -0.817 RESID 40 (F): H 8.640 8.640 8.081 0.559 RESID 41 (L): N 118.800 118.800 119.899 -1.099 RESID 41 (L): HA 3.980 3.980 3.667 0.313 RESID 41 (L): C 179.300 179.300 178.826 0.474 RESID 41 (L): CA 58.400 58.400 57.941 0.459 RESID 41 (L): CB 41.000 41.000 41.221 -0.221 RESID 41 (L): H 7.660 7.660 8.106 -0.446 RESID 42 (D): N 119.700 119.700 120.300 -0.600 RESID 42 (D): HA 4.590 4.590 4.471 0.119 RESID 42 (D): C 179.800 179.800 178.986 0.814 RESID 42 (D): CA 57.600 57.600 58.410 -0.810 RESID 42 (D): CB 40.300 40.300 40.604 -0.304 RESID 42 (D): H 7.320 7.320 7.816 -0.496 RESID 43 (I): N 122.700 122.700 119.906 2.794 RESID 43 (I): HA 3.520 3.520 3.758 -0.238 RESID 43 (I): C 177.100 177.100 177.799 -0.699 RESID 43 (I): CA 65.200 65.200 64.836 0.364 RESID 43 (I): CB 37.900 37.900 37.925 -0.024 RESID 43 (I): H 8.090 8.090 7.728 0.362 RESID 44 (A): N 122.600 122.600 122.260 0.340 RESID 44 (A): HA 3.860 3.860 3.979 -0.119 RESID 44 (A): C 178.500 178.500 179.619 -1.119 RESID 44 (A): CA 55.700 55.700 54.541 1.159 RESID 44 (A): CB 18.300 18.300 17.693 0.607 RESID 44 (A): H 8.830 8.830 7.623 1.207 RESID 45 (F): N 117.300 117.300 118.780 -1.480 RESID 45 (F): HA 4.500 4.500 4.148 0.352 RESID 45 (F): C 178.300 178.300 177.385 0.915 RESID 45 (F): CA 60.600 60.600 61.121 -0.521 RESID 45 (F): CB 38.700 38.700 38.635 0.065 RESID 45 (F): H 8.090 8.090 8.347 -0.257 RESID 46 (A): N 121.600 121.600 123.393 -1.793 RESID 46 (A): HA 4.170 4.170 4.088 0.082 RESID 46 (A): C 181.400 181.400 179.784 1.616 RESID 46 (A): CA 55.000 55.000 55.167 -0.167 RESID 46 (A): CB 19.200 19.200 17.990 1.210 RESID 46 (A): H 7.780 7.780 7.802 -0.022 RESID 47 (I): N 122.900 122.900 118.786 4.114 RESID 47 (I): HA 3.780 3.780 3.822 -0.042 RESID 47 (I): C 177.000 177.000 177.403 -0.403 RESID 47 (I): CA 66.000 66.000 65.707 0.293 RESID 47 (I): CB 38.000 38.000 37.646 0.354 RESID 47 (I): H 8.960 8.960 8.215 0.745 RESID 48 (D): N 123.900 123.900 120.466 3.434 RESID 48 (D): HA 4.370 4.370 4.211 0.159 RESID 48 (D): C 180.200 180.200 178.607 1.593 RESID 48 (D): CA 57.700 57.700 58.089 -0.389 RESID 48 (D): CB 40.300 40.300 40.834 -0.534 RESID 48 (D): H 8.950 8.950 7.978 0.972 RESID 49 (K): N 117.500 117.500 118.433 -0.933 RESID 49 (K): HA 4.020 4.020 4.083 -0.063 RESID 49 (K): C 178.800 178.800 179.725 -0.925 RESID 49 (K): CA 58.600 58.600 59.186 -0.586 RESID 49 (K): CB 32.600 32.600 32.448 0.152 RESID 49 (K): H 7.590 7.590 7.965 -0.375 RESID 50 (A): N 121.100 121.100 122.962 -1.862 RESID 50 (A): HA 4.030 4.030 4.162 -0.132 RESID 50 (A): C 179.400 179.400 180.099 -0.699 RESID 50 (A): CA 54.600 54.600 54.699 -0.099 RESID 50 (A): CB 19.100 19.100 18.471 0.629 RESID 50 (A): H 8.180 8.180 7.716 0.464 RESID 51 (F): N 111.600 111.600 114.915 -3.315 RESID 51 (F): HA 4.540 4.540 4.377 0.163 RESID 51 (F): C 176.200 176.200 175.811 0.389 RESID 51 (F): CA 58.400 58.400 58.411 -0.011 RESID 51 (F): CB 40.500 40.500 39.080 1.420 RESID 51 (F): H 8.620 8.620 8.328 0.292 RESID 52 (G): N 112.100 112.100 108.270 3.830 RESID 52 (G): C 174.900 174.900 174.675 0.225 RESID 52 (G): CA 47.500 47.500 45.828 1.672 RESID 52 (G): H 8.140 8.140 7.651 0.489 RESID 53 (I): N 111.000 111.000 113.058 -2.058 RESID 53 (I): HA 4.670 4.670 4.563 0.107 RESID 53 (I): C 173.500 173.500 174.424 -0.924 RESID 53 (I): CA 58.600 58.600 58.670 -0.070 RESID 53 (I): CB 42.900 42.900 41.077 1.823 RESID 53 (I): H 7.520 7.520 7.702 -0.182 RESID 54 (K): N 119.600 119.600 120.680 -1.080 RESID 54 (K): HA 4.610 4.610 4.815 -0.205 RESID 54 (K): C 175.900 175.900 175.543 0.357 RESID 54 (K): CA 53.300 53.300 54.501 -1.201 RESID 54 (K): CB 33.000 33.000 32.668 0.332 RESID 54 (K): H 7.940 7.940 8.311 -0.371 RESID 55 (L): N 130.800 130.800 126.086 4.714 RESID 55 (L): HA 3.850 3.850 4.387 -0.537 RESID 55 (L): CA 53.300 53.300 52.191 1.109 RESID 55 (L): CB 42.000 42.000 41.462 0.538 RESID 55 (L): H 10.700 10.700 8.202 2.498 RESID 56 (P): HA 4.600 4.600 4.235 0.365 RESID 56 (P): C 174.600 174.600 176.333 -1.733 RESID 56 (P): CA 61.500 61.500 62.078 -0.578 RESID 56 (P): CB 27.500 27.500 30.468 -2.968 RESID 57 (L): N 121.300 121.300 123.468 -2.168 RESID 57 (L): HA 3.410 3.410 3.612 -0.202 RESID 57 (L): C 179.100 179.100 178.406 0.694 RESID 57 (L): CA 58.200 58.200 58.051 0.149 RESID 57 (L): CB 42.100 42.100 41.026 1.073 RESID 57 (L): H 7.490 7.490 7.621 -0.131 RESID 58 (E): N 119.200 119.200 119.119 0.081 RESID 58 (E): HA 3.980 3.980 4.001 -0.021 RESID 58 (E): C 178.500 178.500 178.827 -0.327 RESID 58 (E): CA 59.900 59.900 59.852 0.048 RESID 58 (E): CB 28.700 28.700 29.172 -0.472 RESID 58 (E): H 8.860 8.860 8.480 0.380 RESID 59 (K): N 122.100 122.100 119.705 2.395 RESID 59 (K): HA 4.100 4.100 4.087 0.013 RESID 59 (K): C 178.700 178.700 179.131 -0.431 RESID 59 (K): CA 58.900 58.900 59.323 -0.423 RESID 59 (K): CB 32.200 32.200 32.055 0.145 RESID 59 (K): H 7.420 7.420 7.993 -0.573 RESID 60 (W): N 120.000 120.000 119.080 0.920 RESID 60 (W): HA 4.200 4.200 4.411 -0.211 RESID 60 (W): C 178.300 178.300 179.453 -1.153 RESID 60 (W): CA 57.700 57.700 58.059 -0.359 RESID 60 (W): CB 28.600 28.600 28.112 0.488 RESID 60 (W): H 8.140 8.140 8.203 -0.063 RESID 61 (T): N 113.200 113.200 116.178 -2.978 RESID 61 (T): HA 3.870 3.870 4.075 -0.205 RESID 61 (T): C 176.300 176.300 176.555 -0.255 RESID 61 (T): CA 67.100 67.100 67.325 -0.225 RESID 61 (T): CB 68.900 68.900 68.840 0.060 RESID 61 (T): H 8.390 8.390 8.354 0.036 RESID 62 (Q): N 122.300 122.300 120.724 1.576 RESID 62 (Q): HA 4.040 4.040 4.126 -0.086 RESID 62 (Q): C 177.900 177.900 178.512 -0.612 RESID 62 (Q): CA 59.000 59.000 58.873 0.127 RESID 62 (Q): CB 28.100 28.100 28.178 -0.078 RESID 62 (Q): H 7.810 7.810 7.946 -0.136 RESID 63 (E): N 119.000 119.000 121.064 -2.064 RESID 63 (E): HA 4.070 4.070 4.120 -0.050 RESID 63 (E): C 180.000 180.000 179.599 0.401 RESID 63 (E): CA 60.200 60.200 59.141 1.059 RESID 63 (E): CB 30.400 30.400 29.652 0.748 RESID 63 (E): H 8.410 8.410 8.041 0.369 RESID 64 (V): N 119.600 119.600 121.345 -1.745 RESID 64 (V): HA 4.120 4.120 3.913 0.207 RESID 64 (V): C 180.600 180.600 178.575 2.025 RESID 64 (V): CA 65.400 65.400 66.400 -1.000 RESID 64 (V): CB 31.900 31.900 31.810 0.090 RESID 64 (V): H 8.170 8.170 7.886 0.284 RESID 65 (N): N 121.700 121.700 118.092 3.608 RESID 65 (N): HA 4.510 4.510 4.548 -0.038 RESID 65 (N): C 177.300 177.300 176.485 0.815 RESID 65 (N): CA 56.300 56.300 55.991 0.309 RESID 65 (N): CB 38.100 38.100 38.391 -0.291 RESID 65 (N): H 8.550 8.550 8.135 0.415 RESID 66 (D): N 118.000 118.000 117.840 0.160 RESID 66 (D): HA 4.770 4.770 4.748 0.022 RESID 66 (D): C 177.000 177.000 176.929 0.071 RESID 66 (D): CA 54.800 54.800 53.710 1.090 RESID 66 (D): CB 41.300 41.300 41.363 -0.063 RESID 66 (D): H 8.470 8.470 7.830 0.640 RESID 67 (G): N 108.600 108.600 107.421 1.179 RESID 67 (G): C 174.800 174.800 175.672 -0.872 RESID 67 (G): CA 46.000 46.000 45.758 0.242 RESID 67 (G): H 8.100 8.100 7.717 0.383 RESID 68 (K): N 118.900 118.900 119.308 -0.408 RESID 68 (K): HA 4.310 4.310 4.103 0.207 RESID 68 (K): C 175.100 175.100 176.615 -1.515 RESID 68 (K): CA 56.400 56.400 57.497 -1.097 RESID 68 (K): CB 33.500 33.500 33.077 0.423 RESID 68 (K): H 8.400 8.400 8.099 0.301 RESID 69 (A): N 120.400 120.400 119.685 0.715 RESID 69 (A): HA 4.630 4.630 4.660 -0.030 RESID 69 (A): C 175.900 175.900 175.889 0.011 RESID 69 (A): CA 50.500 50.500 50.403 0.097 RESID 69 (A): CB 24.000 24.000 21.841 2.159 RESID 69 (A): H 7.490 7.490 7.515 -0.025 RESID 70 (T): N 109.700 109.700 110.116 -0.416 RESID 70 (T): HA 4.750 4.750 4.470 0.280 RESID 70 (T): C 175.600 175.600 176.055 -0.455 RESID 70 (T): CA 59.600 59.600 60.670 -1.070 RESID 70 (T): CB 70.700 70.700 70.751 -0.051 RESID 70 (T): H 7.930 7.930 8.240 -0.310 RESID 71 (T): N 111.300 111.300 113.739 -2.439 RESID 71 (T): HA 4.110 4.110 3.785 0.325 RESID 71 (T): C 177.500 177.500 176.409 1.091 RESID 71 (T): CA 65.100 65.100 65.704 -0.604 RESID 71 (T): CB 68.900 68.900 68.720 0.180 RESID 71 (T): H 9.030 9.030 8.408 0.622 RESID 72 (E): N 122.300 122.300 121.545 0.755 RESID 72 (E): HA 3.860 3.860 4.086 -0.226 RESID 72 (E): C 177.500 177.500 178.951 -1.451 RESID 72 (E): CA 59.900 59.900 59.122 0.778 RESID 72 (E): CB 29.000 29.000 28.006 0.994 RESID 72 (E): H 8.830 8.830 8.987 -0.157 RESID 73 (Q): N 116.900 116.900 118.410 -1.510 RESID 73 (Q): HA 3.630 3.630 3.761 -0.131 RESID 73 (Q): C 174.000 174.000 176.647 -2.647 RESID 73 (Q): CA 58.000 58.000 58.040 -0.040 RESID 73 (Q): CB 28.600 28.600 28.433 0.167 RESID 73 (Q): H 7.280 7.280 7.573 -0.293 RESID 74 (Y): N 112.700 112.700 113.304 -0.604 RESID 74 (Y): HA 4.080 4.080 4.183 -0.103 RESID 74 (Y): C 173.900 173.900 176.465 -2.565 RESID 74 (Y): CA 56.800 56.800 58.001 -1.201 RESID 74 (Y): CB 40.300 40.300 39.673 0.627 RESID 74 (Y): H 6.310 6.310 7.166 -0.856 RESID 75 (F): N 108.000 108.000 116.133 -8.133 RESID 75 (F): HA 4.660 4.660 4.254 0.406 RESID 75 (F): C 177.900 177.900 174.990 2.910 RESID 75 (F): CA 57.400 57.400 56.975 0.425 RESID 75 (F): CB 39.700 39.700 38.717 0.983 RESID 75 (F): H 7.760 7.760 7.614 0.146 RESID 76 (V): N 120.700 120.700 120.483 0.217 RESID 76 (V): HA 4.770 4.770 4.344 0.426 RESID 76 (V): C 180.000 180.000 176.771 3.229 RESID 76 (V): CA 62.900 62.900 61.853 1.047 RESID 76 (V): CB 31.200 31.200 32.423 -1.223 RESID 76 (V): H 7.010 7.010 7.385 -0.375 RESID 77 (L): N 131.600 131.600 128.035 3.565 RESID 77 (L): HA 4.030 4.030 4.216 -0.186 RESID 77 (L): C 179.000 179.000 179.047 -0.047 RESID 77 (L): CA 59.100 59.100 58.143 0.957 RESID 77 (L): CB 41.000 41.000 41.036 -0.036 RESID 77 (L): H 8.860 8.860 8.912 -0.052 RESID 78 (K): N 116.700 116.700 119.345 -2.645 RESID 78 (K): HA 4.210 4.210 3.998 0.212 RESID 78 (K): C 178.000 178.000 178.722 -0.722 RESID 78 (K): CA 59.100 59.100 59.052 0.048 RESID 78 (K): CB 31.100 31.100 31.678 -0.578 RESID 78 (K): H 9.540 9.540 8.384 1.156 RESID 79 (N): N 121.500 121.500 119.667 1.833 RESID 79 (N): HA 4.650 4.650 4.457 0.193 RESID 79 (N): C 176.200 176.200 177.469 -1.269 RESID 79 (N): CA 54.600 54.600 55.551 -0.951 RESID 79 (N): CB 37.200 37.200 37.916 -0.716 RESID 79 (N): H 7.340 7.340 7.772 -0.432 RESID 80 (L): N 124.300 124.300 121.972 2.328 RESID 80 (L): HA 4.030 4.030 4.140 -0.110 RESID 80 (L): C 178.700 178.700 178.060 0.640 RESID 80 (L): CA 58.800 58.800 58.295 0.505 RESID 80 (L): CB 40.800 40.800 41.888 -1.088 RESID 80 (L): H 8.260 8.260 8.537 -0.277 RESID 81 (A): N 118.100 118.100 119.751 -1.651 RESID 81 (A): HA 3.870 3.870 4.036 -0.166 RESID 81 (A): C 177.600 177.600 179.006 -1.406 RESID 81 (A): CA 55.200 55.200 54.525 0.675 RESID 81 (A): CB 17.300 17.300 18.155 -0.855 RESID 81 (A): H 8.580 8.580 7.829 0.751 RESID 82 (A): N 119.800 119.800 121.822 -2.022 RESID 82 (A): HA 4.210 4.210 4.132 0.078 RESID 82 (A): C 180.700 180.700 179.729 0.971 RESID 82 (A): CA 55.400 55.400 54.827 0.573 RESID 82 (A): CB 17.900 17.900 18.334 -0.433 RESID 82 (A): H 7.230 7.230 7.657 -0.427 RESID 83 (R): N 118.300 118.300 118.560 -0.260 RESID 83 (R): HA 4.340 4.340 4.155 0.185 RESID 83 (R): C 180.500 180.500 179.022 1.478 RESID 83 (R): CA 58.500 58.500 58.640 -0.140 RESID 83 (R): CB 31.900 31.900 30.059 1.841 RESID 83 (R): H 8.510 8.510 7.796 0.714 RESID 84 (I): N 121.300 121.300 120.433 0.867 RESID 84 (I): HA 3.380 3.380 3.645 -0.265 RESID 84 (I): C 177.300 177.300 177.568 -0.268 RESID 84 (I): CA 66.200 66.200 65.355 0.845 RESID 84 (I): CB 37.700 37.700 37.367 0.333 RESID 84 (I): H 8.340 8.340 8.242 0.098 RESID 85 (D): N 120.200 120.200 120.531 -0.331 RESID 85 (D): HA 4.410 4.410 4.259 0.151 RESID 85 (D): C 180.200 180.200 178.601 1.599 RESID 85 (D): CA 58.000 58.000 57.655 0.345 RESID 85 (D): CB 39.500 39.500 40.833 -1.333 RESID 85 (D): H 8.330 8.330 7.852 0.478 RESID 86 (E): N 121.100 121.100 120.069 1.031 RESID 86 (E): HA 4.120 4.120 4.118 0.002 RESID 86 (E): C 179.800 179.800 179.281 0.519 RESID 86 (E): CA 59.300 59.300 59.294 0.006 RESID 86 (E): CB 29.500 29.500 29.651 -0.151 RESID 86 (E): H 8.060 8.060 8.001 0.059 RESID 87 (L): N 122.700 122.700 118.950 3.750 RESID 87 (L): HA 4.200 4.200 4.218 -0.018 RESID 87 (L): C 180.500 180.500 179.598 0.902 RESID 87 (L): CA 58.200 58.200 57.099 1.101 RESID 87 (L): CB 42.100 42.100 42.265 -0.165 RESID 87 (L): H 8.090 8.090 7.638 0.452 RESID 88 (V): N 122.800 122.800 119.112 3.688 RESID 88 (V): HA 3.540 3.540 3.757 -0.217 RESID 88 (V): C 179.200 179.200 177.701 1.499 RESID 88 (V): CA 66.800 66.800 65.828 0.973 RESID 88 (V): CB 32.300 32.300 31.636 0.664 RESID 88 (V): H 9.030 9.030 8.030 1.000 RESID 89 (A): N 122.900 122.900 122.638 0.262 RESID 89 (A): HA 4.220 4.220 4.160 0.060 RESID 89 (A): C 180.000 180.000 179.155 0.845 RESID 89 (A): CA 54.700 54.700 55.026 -0.326 RESID 89 (A): CB 18.000 18.000 18.161 -0.161 RESID 89 (A): H 8.170 8.170 8.234 -0.064 RESID 90 (A): N 120.100 120.100 120.455 -0.355 RESID 90 (A): HA 4.270 4.270 4.133 0.137 RESID 90 (A): C 179.200 179.200 178.844 0.356 RESID 90 (A): CA 53.900 53.900 54.386 -0.486 RESID 90 (A): CB 18.500 18.500 18.467 0.033 RESID 90 (A): H 7.820 7.820 7.949 -0.129 RESID 91 (K): N 118.900 118.900 119.196 -0.296 RESID 91 (K): HA 4.190 4.190 4.298 -0.108 RESID 91 (K): C 178.400 178.400 178.945 -0.545 RESID 91 (K): CA 58.500 58.500 57.647 0.853 RESID 91 (K): CB 32.400 32.400 32.864 -0.464 RESID 91 (K): H 7.660 7.660 7.786 -0.126 RESID 92 (G): N 107.200 107.200 107.339 -0.139 RESID 92 (G): C 174.700 174.700 174.752 -0.052 RESID 92 (G): CA 46.000 46.000 45.959 0.041 RESID 92 (G): H 8.090 8.090 7.646 0.444 RESID 93 (A): N 123.300 123.300 122.283 1.017 RESID 93 (A): HA 4.320 4.320 4.399 -0.079 RESID 93 (A): C 178.300 178.300 177.150 1.150 RESID 93 (A): CA 53.100 53.100 51.691 1.409 RESID 93 (A): CB 19.000 19.000 18.761 0.239 RESID 93 (A): H 7.900 7.900 7.374 0.526 RESID 94 (L): N 119.800 119.800 119.537 0.263 RESID 94 (L): HA 4.290 4.290 4.348 -0.058 RESID 94 (L): C 177.900 177.900 176.149 1.751 RESID 94 (L): CA 55.900 55.900 53.080 2.820 RESID 94 (L): CB 42.300 42.300 43.542 -1.242 RESID 94 (L): H 7.940 7.940 7.057 0.883 RESID 95 (E): N 120.100 120.100 122.204 -2.104 RESID 95 (E): HA 4.190 4.190 4.001 0.189 RESID 95 (E): C 176.500 176.500 175.803 0.697 RESID 95 (E): CA 56.900 56.900 57.352 -0.452 RESID 95 (E): CB 30.200 30.200 28.495 1.705 RESID 95 (E): H 8.130 8.130 8.711 -0.581 RESID 96 (H): N 119.200 119.200 121.410 -2.210 RESID 96 (H): CA 56.300 56.300 55.818 0.482 RESID 96 (H): CB 30.300 30.300 31.691 -1.391 RESID 96 (H): H 8.160 8.160 8.138 0.022 N HA C CA CB H RESID 3 (S): 5.985 0.300 -1.123 -0.201 0.172 1.337 RESID 4 (T): 1.308 -0.184 0.136 0.691 -1.531 -0.301 RESID 5 (F): 0.783 -0.485 ----- 1.506 -0.272 0.499 RESID 6 (D): 0.599 -0.344 0.609 -0.142 0.400 0.237 RESID 7 (R): -0.497 0.047 0.540 0.608 1.250 0.017 RESID 8 (V): 0.875 -0.189 -0.933 0.460 0.077 0.283 RESID 9 (A): 1.489 -0.140 -0.488 0.459 -0.600 0.801 RESID 10 (T): -1.670 -0.120 -1.111 0.100 0.165 0.218 RESID 11 (I): 0.229 0.237 1.807 -0.161 0.939 -0.035 RESID 12 (I): 3.419 -0.241 -0.880 1.662 0.435 0.628 RESID 13 (A): -0.290 -0.029 0.940 0.576 0.251 0.729 RESID 14 (E): -1.570 0.052 0.156 0.159 0.579 0.310 RESID 15 (T): 0.453 -0.119 0.256 1.402 -0.061 0.129 RESID 16 (C): -1.775 -0.048 0.138 0.108 1.044 0.208 RESID 17 (D): -0.850 -0.052 0.111 0.027 -0.884 -0.132 RESID 18 (I): -2.095 0.005 5.542 0.905 2.553 -0.062 RESID 19 (P): ----- -0.092 ----- -0.103 -0.092 ----- RESID 20 (R): 2.374 -0.070 0.245 -0.536 -0.582 0.351 RESID 21 (E): 1.223 0.043 0.184 0.188 -0.526 1.060 RESID 22 (T): -0.589 -0.054 -1.400 0.487 0.678 0.114 RESID 23 (I): -2.752 -0.259 -1.123 1.419 1.277 0.249 RESID 24 (T): -1.558 0.343 ----- 0.019 0.608 0.646 RESID 25 (P): ----- -0.137 -1.239 0.275 0.476 ----- RESID 26 (E): -2.081 -0.021 0.583 -0.038 0.354 -1.097 RESID 27 (S): 0.424 -0.226 -1.466 1.689 0.069 0.593 RESID 28 (H): 2.380 -0.052 2.374 0.030 1.046 1.738 RESID 29 (A): -1.373 -0.096 -2.576 0.210 -0.136 0.577 RESID 30 (I): -2.459 -0.253 -0.539 -0.672 0.033 0.458 RESID 31 (D): 1.144 -0.221 ----- 0.486 -1.143 0.165 RESID 32 (D): -4.532 0.387 -0.541 0.588 0.049 0.453 RESID 33 (L): -4.181 0.045 0.360 -0.453 -1.724 -0.781 RESID 34 (G): 0.446 ----- -0.061 1.685 ----- -0.330 RESID 35 (I): -0.747 -0.095 0.202 1.528 -0.829 -0.096 RESID 36 (D): -1.038 0.327 -0.165 -1.705 -0.075 0.333 RESID 37 (S): -5.782 0.025 -0.765 -0.260 2.946 0.225 RESID 38 (L): 2.456 0.092 1.450 -0.264 0.127 0.079 RESID 39 (D): 2.162 -0.182 -0.006 -0.558 0.646 0.703 RESID 40 (F): -2.498 -0.141 0.861 0.587 -0.817 0.559 RESID 41 (L): -1.099 0.313 0.474 0.459 -0.221 -0.446 RESID 42 (D): -0.600 0.119 0.814 -0.810 -0.304 -0.496 RESID 43 (I): 2.794 -0.238 -0.699 0.364 -0.024 0.362 RESID 44 (A): 0.340 -0.119 -1.119 1.159 0.607 1.207 RESID 45 (F): -1.480 0.352 0.915 -0.521 0.065 -0.257 RESID 46 (A): -1.793 0.082 1.616 -0.167 1.210 -0.022 RESID 47 (I): 4.114 -0.042 -0.403 0.293 0.354 0.745 RESID 48 (D): 3.434 0.159 1.593 -0.389 -0.534 0.972 RESID 49 (K): -0.933 -0.063 -0.925 -0.586 0.152 -0.375 RESID 50 (A): -1.862 -0.132 -0.699 -0.099 0.629 0.464 RESID 51 (F): -3.315 0.163 0.389 -0.011 1.420 0.292 RESID 52 (G): 3.830 ----- 0.225 1.672 ----- 0.489 RESID 53 (I): -2.058 0.107 -0.924 -0.070 1.823 -0.182 RESID 54 (K): -1.080 -0.205 0.357 -1.201 0.332 -0.371 RESID 55 (L): 4.714 -0.537 ----- 1.109 0.538 2.498 RESID 56 (P): ----- 0.365 -1.733 -0.578 -2.968 ----- RESID 57 (L): -2.168 -0.202 0.694 0.149 1.073 -0.131 RESID 58 (E): 0.081 -0.021 -0.327 0.048 -0.472 0.380 RESID 59 (K): 2.395 0.013 -0.431 -0.423 0.145 -0.573 RESID 60 (W): 0.920 -0.211 -1.153 -0.359 0.488 -0.063 RESID 61 (T): -2.978 -0.205 -0.255 -0.225 0.060 0.036 RESID 62 (Q): 1.576 -0.086 -0.612 0.127 -0.078 -0.136 RESID 63 (E): -2.064 -0.050 0.401 1.059 0.748 0.369 RESID 64 (V): -1.745 0.207 2.025 -1.000 0.090 0.284 RESID 65 (N): 3.608 -0.038 0.815 0.309 -0.291 0.415 RESID 66 (D): 0.160 0.022 0.071 1.090 -0.063 0.640 RESID 67 (G): 1.179 ----- -0.872 0.242 ----- 0.383 RESID 68 (K): -0.408 0.207 -1.515 -1.097 0.423 0.301 RESID 69 (A): 0.715 -0.030 0.011 0.097 2.159 -0.025 RESID 70 (T): -0.416 0.280 -0.455 -1.070 -0.051 -0.310 RESID 71 (T): -2.439 0.325 1.091 -0.604 0.180 0.622 RESID 72 (E): 0.755 -0.226 -1.451 0.778 0.994 -0.157 RESID 73 (Q): -1.510 -0.131 -2.647 -0.040 0.167 -0.293 RESID 74 (Y): -0.604 -0.103 -2.565 -1.201 0.627 -0.856 RESID 75 (F): -8.133 0.406 2.910 0.425 0.983 0.146 RESID 76 (V): 0.217 0.426 3.229 1.047 -1.223 -0.375 RESID 77 (L): 3.565 -0.186 -0.047 0.957 -0.036 -0.052 RESID 78 (K): -2.645 0.212 -0.722 0.048 -0.578 1.156 RESID 79 (N): 1.833 0.193 -1.269 -0.951 -0.716 -0.432 RESID 80 (L): 2.328 -0.110 0.640 0.505 -1.088 -0.277 RESID 81 (A): -1.651 -0.166 -1.406 0.675 -0.855 0.751 RESID 82 (A): -2.022 0.078 0.971 0.573 -0.433 -0.427 RESID 83 (R): -0.260 0.185 1.478 -0.140 1.841 0.714 RESID 84 (I): 0.867 -0.265 -0.268 0.845 0.333 0.098 RESID 85 (D): -0.331 0.151 1.599 0.345 -1.333 0.478 RESID 86 (E): 1.031 0.002 0.519 0.006 -0.151 0.059 RESID 87 (L): 3.750 -0.018 0.902 1.101 -0.165 0.452 RESID 88 (V): 3.688 -0.217 1.499 0.973 0.664 1.000 RESID 89 (A): 0.262 0.060 0.845 -0.326 -0.161 -0.064 RESID 90 (A): -0.355 0.137 0.356 -0.486 0.033 -0.129 RESID 91 (K): -0.296 -0.108 -0.545 0.853 -0.464 -0.126 RESID 92 (G): -0.139 ----- -0.052 0.041 ----- 0.444 RESID 93 (A): 1.017 -0.079 1.150 1.409 0.239 0.526 RESID 94 (L): 0.263 -0.058 1.751 2.820 -1.242 0.883 RESID 95 (E): -2.104 0.189 0.697 -0.452 1.705 -0.581 RESID 96 (H): -2.210 ----- ----- 0.482 -1.391 0.022 DATA CS_STAT_INFO N RMS: 2.325 ppm Count: 91 Average Difference: 0.108 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 98 Average Difference: -0.019 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 89 Average Difference: -0.108 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 95 Average Difference: -0.224 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 91 Average Difference: -0.159 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 91 Average Difference: -0.230 +/- 0.555 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.580 4.580 4.636 -0.056 RESID 2 (T): C 174.500 174.500 174.005 0.495 RESID 2 (T): CA 61.700 61.700 61.821 -0.121 RESID 2 (T): CB 70.400 70.400 68.979 1.421 RESID 3 (S): N 120.600 120.600 122.515 -1.915 RESID 3 (S): HA 4.770 4.770 4.765 0.005 RESID 3 (S): C 175.100 175.100 175.481 -0.381 RESID 3 (S): CA 58.300 58.300 57.706 0.593 RESID 3 (S): CB 65.000 65.000 64.275 0.725 RESID 3 (S): H 9.090 9.090 8.559 0.531 RESID 4 (T): N 120.500 120.500 118.676 1.824 RESID 4 (T): HA 4.230 4.230 4.367 -0.137 RESID 4 (T): C 176.200 176.200 176.427 -0.227 RESID 4 (T): CA 67.700 67.700 66.010 1.690 RESID 4 (T): CB 67.500 67.500 68.849 -1.349 RESID 4 (T): H 8.890 8.890 8.709 0.181 RESID 5 (F): N 121.100 121.100 122.207 -1.107 RESID 5 (F): HA 3.800 3.800 4.232 -0.432 RESID 5 (F): CA 62.700 62.700 61.333 1.367 RESID 5 (F): CB 38.700 38.700 38.399 0.301 RESID 5 (F): H 9.110 9.110 8.415 0.695 RESID 6 (D): N 119.800 119.800 118.558 1.242 RESID 6 (D): HA 3.840 3.840 3.978 -0.138 RESID 6 (D): C 179.200 179.200 179.226 -0.026 RESID 6 (D): CA 57.900 57.900 58.196 -0.296 RESID 6 (D): CB 40.900 40.900 40.043 0.857 RESID 6 (D): H 8.120 8.120 8.439 -0.319 RESID 7 (R): N 119.200 119.200 119.265 -0.065 RESID 7 (R): HA 4.070 4.070 4.122 -0.052 RESID 7 (R): C 179.400 179.400 178.853 0.547 RESID 7 (R): CA 59.300 59.300 58.300 1.000 RESID 7 (R): CB 31.100 31.100 29.946 1.154 RESID 7 (R): H 8.020 8.020 7.666 0.354 RESID 8 (V): N 120.600 120.600 120.195 0.405 RESID 8 (V): HA 3.510 3.510 3.734 -0.224 RESID 8 (V): C 176.800 176.800 177.726 -0.926 RESID 8 (V): CA 67.000 67.000 66.701 0.299 RESID 8 (V): CB 31.600 31.600 31.410 0.190 RESID 8 (V): H 8.520 8.520 8.106 0.414 RESID 9 (A): N 122.800 122.800 121.341 1.459 RESID 9 (A): HA 3.670 3.670 3.938 -0.268 RESID 9 (A): C 179.000 179.000 179.643 -0.643 RESID 9 (A): CA 55.800 55.800 55.430 0.370 RESID 9 (A): CB 17.200 17.200 17.721 -0.521 RESID 9 (A): H 8.920 8.920 8.244 0.676 RESID 10 (T): N 114.300 114.300 116.339 -2.039 RESID 10 (T): HA 3.800 3.800 3.937 -0.137 RESID 10 (T): C 175.500 175.500 176.590 -1.090 RESID 10 (T): CA 67.400 67.400 67.382 0.019 RESID 10 (T): CB 68.900 68.900 68.742 0.158 RESID 10 (T): H 7.790 7.790 7.704 0.086 RESID 11 (I): N 122.100 122.100 122.054 0.046 RESID 11 (I): HA 3.880 3.880 3.639 0.241 RESID 11 (I): C 179.700 179.700 177.897 1.803 RESID 11 (I): CA 65.500 65.500 65.742 -0.242 RESID 11 (I): CB 38.600 38.600 37.708 0.892 RESID 11 (I): H 7.760 7.760 7.910 -0.150 RESID 12 (I): N 123.100 123.100 119.619 3.481 RESID 12 (I): HA 3.410 3.410 3.676 -0.266 RESID 12 (I): C 176.800 176.800 177.786 -0.986 RESID 12 (I): CA 67.000 67.000 65.211 1.789 RESID 12 (I): CB 37.900 37.900 37.616 0.284 RESID 12 (I): H 8.750 8.750 8.046 0.704 RESID 13 (A): N 122.600 122.600 123.193 -0.593 RESID 13 (A): HA 4.280 4.280 4.295 -0.015 RESID 13 (A): C 180.700 180.700 179.606 1.094 RESID 13 (A): CA 55.700 55.700 55.168 0.532 RESID 13 (A): CB 18.600 18.600 18.408 0.192 RESID 13 (A): H 8.430 8.430 7.992 0.438 RESID 14 (E): N 114.500 114.500 115.891 -1.391 RESID 14 (E): HA 4.190 4.190 4.139 0.051 RESID 14 (E): C 179.100 179.100 179.018 0.082 RESID 14 (E): CA 58.400 58.400 58.173 0.227 RESID 14 (E): CB 30.000 30.000 29.305 0.695 RESID 14 (E): H 8.290 8.290 7.937 0.353 RESID 15 (T): N 115.500 115.500 114.330 1.170 RESID 15 (T): HA 4.080 4.080 4.236 -0.156 RESID 15 (T): C 176.200 176.200 175.645 0.555 RESID 15 (T): CA 66.500 66.500 65.321 1.179 RESID 15 (T): CB 69.400 69.400 69.616 -0.216 RESID 15 (T): H 8.390 8.390 8.312 0.078 RESID 16 (C): N 116.000 116.000 117.667 -1.667 RESID 16 (C): HA 4.570 4.570 4.693 -0.123 RESID 16 (C): C 173.700 173.700 173.541 0.159 RESID 16 (C): CA 59.200 59.200 58.631 0.569 RESID 16 (C): CB 29.600 29.600 29.113 0.486 RESID 16 (C): H 8.130 8.130 7.976 0.154 RESID 17 (D): N 119.900 119.900 120.162 -0.262 RESID 17 (D): HA 4.410 4.410 4.438 -0.028 RESID 17 (D): C 174.700 174.700 174.739 -0.039 RESID 17 (D): CA 55.200 55.200 55.117 0.083 RESID 17 (D): CB 38.900 38.900 39.797 -0.897 RESID 17 (D): H 7.740 7.740 7.846 -0.106 RESID 18 (I): N 119.100 119.100 118.980 0.120 RESID 18 (I): HA 4.590 4.590 4.535 0.055 RESID 18 (I): C 179.400 179.400 174.161 5.239 RESID 18 (I): CA 57.800 57.800 56.966 0.834 RESID 18 (I): CB 42.000 42.000 37.842 4.158 RESID 18 (I): H 7.410 7.410 7.512 -0.102 RESID 19 (P): HA 4.370 4.370 4.497 -0.127 RESID 19 (P): CA 63.100 63.100 63.168 -0.068 RESID 19 (P): CB 32.100 32.100 32.430 -0.330 RESID 20 (R): N 129.100 129.100 124.216 4.884 RESID 20 (R): HA 3.860 3.860 3.971 -0.111 RESID 20 (R): C 178.500 178.500 176.658 1.842 RESID 20 (R): CA 58.800 58.800 58.435 0.365 RESID 20 (R): CB 29.500 29.500 29.642 -0.142 RESID 20 (R): H 9.150 9.150 8.652 0.498 RESID 21 (E): N 117.300 117.300 114.872 2.428 RESID 21 (E): HA 4.300 4.300 4.198 0.102 RESID 21 (E): C 177.200 177.200 177.744 -0.544 RESID 21 (E): CA 58.600 58.600 58.211 0.389 RESID 21 (E): CB 28.500 28.500 29.117 -0.617 RESID 21 (E): H 9.820 9.820 8.504 1.316 RESID 22 (T): N 110.200 110.200 108.808 1.392 RESID 22 (T): HA 4.340 4.340 4.384 -0.044 RESID 22 (T): C 173.000 173.000 174.456 -1.456 RESID 22 (T): CA 62.300 62.300 62.590 -0.290 RESID 22 (T): CB 70.000 70.000 69.507 0.493 RESID 22 (T): H 7.780 7.780 7.521 0.259 RESID 23 (I): N 122.600 122.600 123.592 -0.992 RESID 23 (I): HA 4.000 4.000 4.241 -0.241 RESID 23 (I): C 174.700 174.700 175.022 -0.322 RESID 23 (I): CA 62.600 62.600 61.391 1.209 RESID 23 (I): CB 38.500 38.500 37.536 0.964 RESID 23 (I): H 7.590 7.590 7.290 0.300 RESID 24 (T): N 118.600 118.600 119.391 -0.791 RESID 24 (T): HA 5.290 5.290 5.080 0.210 RESID 24 (T): CA 59.000 59.000 58.722 0.278 RESID 24 (T): CB 69.800 69.800 70.216 -0.416 RESID 24 (T): H 8.580 8.580 8.602 -0.022 RESID 25 (P): HA 3.770 3.770 3.513 0.257 RESID 25 (P): C 176.200 176.200 177.687 -1.487 RESID 25 (P): CA 64.900 64.900 65.135 -0.234 RESID 25 (P): CB 31.800 31.800 31.439 0.361 RESID 26 (E): N 110.900 110.900 114.001 -3.101 RESID 26 (E): HA 4.170 4.170 4.306 -0.136 RESID 26 (E): C 176.900 176.900 175.920 0.980 RESID 26 (E): CA 56.300 56.300 55.693 0.607 RESID 26 (E): CB 29.500 29.500 29.503 -0.003 RESID 26 (E): H 7.380 7.380 8.421 -1.041 RESID 27 (S): N 118.100 118.100 116.617 1.483 RESID 27 (S): HA 4.300 4.300 4.477 -0.177 RESID 27 (S): C 172.100 172.100 173.459 -1.359 RESID 27 (S): CA 61.000 61.000 59.382 1.618 RESID 27 (S): CB 64.200 64.200 63.989 0.211 RESID 27 (S): H 8.040 8.040 7.505 0.535 RESID 28 (H): N 128.200 128.200 126.434 1.766 RESID 28 (H): HA 4.740 4.740 4.907 -0.167 RESID 28 (H): C 178.200 178.200 175.912 2.288 RESID 28 (H): CA 56.300 56.300 56.421 -0.121 RESID 28 (H): CB 32.600 32.600 30.997 1.603 RESID 28 (H): H 10.680 10.680 8.966 1.714 RESID 29 (A): N 130.100 130.100 131.742 -1.642 RESID 29 (A): HA 3.950 3.950 4.035 -0.085 RESID 29 (A): C 175.700 175.700 178.451 -2.751 RESID 29 (A): CA 55.900 55.900 55.733 0.167 RESID 29 (A): CB 18.800 18.800 18.852 -0.052 RESID 29 (A): H 9.270 9.270 8.797 0.473 RESID 30 (I): N 113.300 113.300 115.853 -2.553 RESID 30 (I): HA 4.210 4.210 4.257 -0.047 RESID 30 (I): C 177.200 177.200 177.830 -0.630 RESID 30 (I): CA 62.900 62.900 63.703 -0.803 RESID 30 (I): CB 39.100 39.100 38.520 0.580 RESID 30 (I): H 8.540 8.540 7.655 0.884 RESID 31 (D): N 120.600 120.600 119.510 1.090 RESID 31 (D): HA 4.180 4.180 4.476 -0.296 RESID 31 (D): CA 57.500 57.500 56.865 0.635 RESID 31 (D): CB 40.000 40.000 41.194 -1.194 RESID 31 (D): H 8.480 8.480 8.484 -0.004 RESID 32 (D): N 114.200 114.200 119.071 -4.871 RESID 32 (D): HA 5.060 5.060 4.627 0.433 RESID 32 (D): C 177.500 177.500 178.067 -0.567 RESID 32 (D): CA 56.000 56.000 55.858 0.142 RESID 32 (D): CB 42.200 42.200 41.807 0.393 RESID 32 (D): H 8.450 8.450 7.874 0.576 RESID 33 (L): N 114.000 114.000 117.820 -3.820 RESID 33 (L): HA 4.470 4.470 4.484 -0.014 RESID 33 (L): C 177.400 177.400 177.236 0.164 RESID 33 (L): CA 54.900 54.900 55.297 -0.397 RESID 33 (L): CB 41.200 41.200 42.728 -1.528 RESID 33 (L): H 7.230 7.230 7.922 -0.692 RESID 34 (G): N 107.000 107.000 107.409 -0.409 RESID 34 (G): C 174.500 174.500 174.638 -0.138 RESID 34 (G): CA 46.900 46.900 45.628 1.272 RESID 34 (G): H 7.330 7.330 8.094 -0.764 RESID 35 (I): N 120.700 120.700 120.191 0.509 RESID 35 (I): HA 4.110 4.110 4.249 -0.139 RESID 35 (I): C 175.300 175.300 175.005 0.295 RESID 35 (I): CA 62.000 62.000 60.877 1.123 RESID 35 (I): CB 37.900 37.900 38.120 -0.220 RESID 35 (I): H 7.820 7.820 8.055 -0.235 RESID 36 (D): N 126.800 126.800 128.530 -1.730 RESID 36 (D): HA 4.840 4.840 4.599 0.241 RESID 36 (D): C 177.100 177.100 177.237 -0.137 RESID 36 (D): CA 52.600 52.600 54.627 -2.027 RESID 36 (D): CB 42.500 42.500 42.497 0.003 RESID 36 (D): H 8.780 8.780 8.187 0.593 RESID 37 (S): N 114.000 114.000 115.708 -1.708 RESID 37 (S): HA 4.170 4.170 4.229 -0.059 RESID 37 (S): C 175.700 175.700 176.835 -1.135 RESID 37 (S): CA 60.700 60.700 62.117 -1.417 RESID 37 (S): CB 65.800 65.800 62.909 2.891 RESID 37 (S): H 8.750 8.750 8.385 0.365 RESID 38 (L): N 123.200 123.200 120.368 2.832 RESID 38 (L): HA 4.220 4.220 4.090 0.130 RESID 38 (L): C 180.200 180.200 178.848 1.352 RESID 38 (L): CA 57.800 57.800 57.974 -0.174 RESID 38 (L): CB 41.000 41.000 41.088 -0.088 RESID 38 (L): H 8.030 8.030 8.377 -0.347 RESID 39 (D): N 121.500 121.500 119.700 1.800 RESID 39 (D): HA 4.440 4.440 4.432 0.008 RESID 39 (D): C 179.000 179.000 178.621 0.379 RESID 39 (D): CA 57.200 57.200 57.938 -0.738 RESID 39 (D): CB 41.200 41.200 40.384 0.816 RESID 39 (D): H 8.390 8.390 8.329 0.061 RESID 40 (F): N 118.900 118.900 120.742 -1.842 RESID 40 (F): HA 4.050 4.050 4.340 -0.290 RESID 40 (F): C 177.500 177.500 176.937 0.563 RESID 40 (F): CA 61.800 61.800 60.549 1.251 RESID 40 (F): CB 38.400 38.400 39.406 -1.006 RESID 40 (F): H 8.640 8.640 8.100 0.540 RESID 41 (L): N 118.800 118.800 120.472 -1.672 RESID 41 (L): HA 3.980 3.980 3.728 0.252 RESID 41 (L): C 179.300 179.300 178.650 0.650 RESID 41 (L): CA 58.400 58.400 58.181 0.219 RESID 41 (L): CB 41.000 41.000 41.370 -0.370 RESID 41 (L): H 7.660 7.660 8.706 -1.046 RESID 42 (D): N 119.700 119.700 119.596 0.104 RESID 42 (D): HA 4.590 4.590 4.559 0.031 RESID 42 (D): C 179.800 179.800 178.842 0.958 RESID 42 (D): CA 57.600 57.600 57.518 0.082 RESID 42 (D): CB 40.300 40.300 41.007 -0.707 RESID 42 (D): H 7.320 7.320 7.848 -0.528 RESID 43 (I): N 122.700 122.700 119.558 3.142 RESID 43 (I): HA 3.520 3.520 3.705 -0.185 RESID 43 (I): C 177.100 177.100 177.657 -0.557 RESID 43 (I): CA 65.200 65.200 64.884 0.316 RESID 43 (I): CB 37.900 37.900 37.779 0.121 RESID 43 (I): H 8.090 8.090 7.713 0.377 RESID 44 (A): N 122.600 122.600 122.630 -0.030 RESID 44 (A): HA 3.860 3.860 3.922 -0.062 RESID 44 (A): C 178.500 178.500 179.590 -1.090 RESID 44 (A): CA 55.700 55.700 54.783 0.917 RESID 44 (A): CB 18.300 18.300 17.701 0.599 RESID 44 (A): H 8.830 8.830 7.613 1.217 RESID 45 (F): N 117.300 117.300 118.245 -0.945 RESID 45 (F): HA 4.500 4.500 4.124 0.376 RESID 45 (F): C 178.300 178.300 177.771 0.529 RESID 45 (F): CA 60.600 60.600 61.508 -0.908 RESID 45 (F): CB 38.700 38.700 38.580 0.120 RESID 45 (F): H 8.090 8.090 8.070 0.020 RESID 46 (A): N 121.600 121.600 123.125 -1.525 RESID 46 (A): HA 4.170 4.170 4.125 0.045 RESID 46 (A): C 181.400 181.400 179.742 1.658 RESID 46 (A): CA 55.000 55.000 55.117 -0.117 RESID 46 (A): CB 19.200 19.200 18.078 1.122 RESID 46 (A): H 7.780 7.780 7.766 0.014 RESID 47 (I): N 122.900 122.900 118.810 4.090 RESID 47 (I): HA 3.780 3.780 3.830 -0.050 RESID 47 (I): C 177.000 177.000 177.429 -0.429 RESID 47 (I): CA 66.000 66.000 65.538 0.462 RESID 47 (I): CB 38.000 38.000 37.756 0.244 RESID 47 (I): H 8.960 8.960 8.171 0.789 RESID 48 (D): N 123.900 123.900 121.413 2.487 RESID 48 (D): HA 4.370 4.370 4.423 -0.053 RESID 48 (D): C 180.200 180.200 178.573 1.627 RESID 48 (D): CA 57.700 57.700 57.856 -0.156 RESID 48 (D): CB 40.300 40.300 40.955 -0.655 RESID 48 (D): H 8.950 8.950 8.226 0.724 RESID 49 (K): N 117.500 117.500 117.847 -0.347 RESID 49 (K): HA 4.020 4.020 4.218 -0.198 RESID 49 (K): C 178.800 178.800 178.591 0.209 RESID 49 (K): CA 58.600 58.600 58.180 0.420 RESID 49 (K): CB 32.600 32.600 32.598 0.002 RESID 49 (K): H 7.590 7.590 7.679 -0.089 RESID 50 (A): N 121.100 121.100 122.740 -1.640 RESID 50 (A): HA 4.030 4.030 4.108 -0.078 RESID 50 (A): C 179.400 179.400 178.958 0.442 RESID 50 (A): CA 54.600 54.600 54.504 0.096 RESID 50 (A): CB 19.100 19.100 18.704 0.396 RESID 50 (A): H 8.180 8.180 7.695 0.485 RESID 51 (F): N 111.600 111.600 115.615 -4.015 RESID 51 (F): HA 4.540 4.540 4.471 0.069 RESID 51 (F): C 176.200 176.200 176.296 -0.096 RESID 51 (F): CA 58.400 58.400 58.547 -0.147 RESID 51 (F): CB 40.500 40.500 39.539 0.961 RESID 51 (F): H 8.620 8.620 8.136 0.484 RESID 52 (G): N 112.100 112.100 107.830 4.270 RESID 52 (G): C 174.900 174.900 174.463 0.437 RESID 52 (G): CA 47.500 47.500 45.669 1.831 RESID 52 (G): H 8.140 8.140 8.071 0.069 RESID 53 (I): N 111.000 111.000 113.728 -2.728 RESID 53 (I): HA 4.670 4.670 4.568 0.102 RESID 53 (I): C 173.500 173.500 174.666 -1.166 RESID 53 (I): CA 58.600 58.600 58.260 0.340 RESID 53 (I): CB 42.900 42.900 40.738 2.162 RESID 53 (I): H 7.520 7.520 7.737 -0.217 RESID 54 (K): N 119.600 119.600 123.334 -3.734 RESID 54 (K): HA 4.610 4.610 4.562 0.048 RESID 54 (K): C 175.900 175.900 176.638 -0.738 RESID 54 (K): CA 53.300 53.300 54.754 -1.454 RESID 54 (K): CB 33.000 33.000 30.963 2.037 RESID 54 (K): H 7.940 7.940 8.334 -0.394 RESID 55 (L): N 130.800 130.800 125.952 4.848 RESID 55 (L): HA 3.850 3.850 4.242 -0.392 RESID 55 (L): CA 53.300 53.300 52.956 0.344 RESID 55 (L): CB 42.000 42.000 41.613 0.387 RESID 55 (L): H 10.700 10.700 8.226 2.474 RESID 56 (P): HA 4.600 4.600 4.255 0.345 RESID 56 (P): C 174.600 174.600 175.646 -1.046 RESID 56 (P): CA 61.500 61.500 61.748 -0.248 RESID 56 (P): CB 27.500 27.500 30.026 -2.526 RESID 57 (L): N 121.300 121.300 122.009 -0.709 RESID 57 (L): HA 3.410 3.410 3.556 -0.146 RESID 57 (L): C 179.100 179.100 177.865 1.235 RESID 57 (L): CA 58.200 58.200 57.965 0.235 RESID 57 (L): CB 42.100 42.100 41.655 0.445 RESID 57 (L): H 7.490 7.490 7.466 0.024 RESID 58 (E): N 119.200 119.200 118.116 1.084 RESID 58 (E): HA 3.980 3.980 3.985 -0.005 RESID 58 (E): C 178.500 178.500 178.771 -0.271 RESID 58 (E): CA 59.900 59.900 59.491 0.409 RESID 58 (E): CB 28.700 28.700 28.941 -0.241 RESID 58 (E): H 8.860 8.860 8.486 0.374 RESID 59 (K): N 122.100 122.100 120.897 1.203 RESID 59 (K): HA 4.100 4.100 4.020 0.080 RESID 59 (K): C 178.700 178.700 178.773 -0.073 RESID 59 (K): CA 58.900 58.900 59.202 -0.302 RESID 59 (K): CB 32.200 32.200 31.989 0.211 RESID 59 (K): H 7.420 7.420 7.886 -0.466 RESID 60 (W): N 120.000 120.000 118.094 1.906 RESID 60 (W): HA 4.200 4.200 4.497 -0.297 RESID 60 (W): C 178.300 178.300 179.375 -1.075 RESID 60 (W): CA 57.700 57.700 57.843 -0.143 RESID 60 (W): CB 28.600 28.600 27.730 0.870 RESID 60 (W): H 8.140 8.140 8.007 0.133 RESID 61 (T): N 113.200 113.200 116.021 -2.821 RESID 61 (T): HA 3.870 3.870 4.175 -0.305 RESID 61 (T): C 176.300 176.300 177.189 -0.889 RESID 61 (T): CA 67.100 67.100 67.702 -0.602 RESID 61 (T): CB 68.900 68.900 68.481 0.419 RESID 61 (T): H 8.390 8.390 8.292 0.098 RESID 62 (Q): N 122.300 122.300 119.963 2.337 RESID 62 (Q): HA 4.040 4.040 4.195 -0.155 RESID 62 (Q): C 177.900 177.900 178.536 -0.636 RESID 62 (Q): CA 59.000 59.000 58.844 0.155 RESID 62 (Q): CB 28.100 28.100 28.341 -0.241 RESID 62 (Q): H 7.810 7.810 7.785 0.025 RESID 63 (E): N 119.000 119.000 120.901 -1.901 RESID 63 (E): HA 4.070 4.070 4.117 -0.047 RESID 63 (E): C 180.000 180.000 179.473 0.527 RESID 63 (E): CA 60.200 60.200 59.485 0.715 RESID 63 (E): CB 30.400 30.400 29.717 0.683 RESID 63 (E): H 8.410 8.410 8.100 0.310 RESID 64 (V): N 119.600 119.600 120.551 -0.951 RESID 64 (V): HA 4.120 4.120 3.889 0.231 RESID 64 (V): C 180.600 180.600 178.597 2.003 RESID 64 (V): CA 65.400 65.400 66.623 -1.223 RESID 64 (V): CB 31.900 31.900 31.826 0.074 RESID 64 (V): H 8.170 8.170 8.350 -0.180 RESID 65 (N): N 121.700 121.700 118.222 3.478 RESID 65 (N): HA 4.510 4.510 4.559 -0.049 RESID 65 (N): C 177.300 177.300 176.547 0.753 RESID 65 (N): CA 56.300 56.300 56.034 0.266 RESID 65 (N): CB 38.100 38.100 38.444 -0.344 RESID 65 (N): H 8.550 8.550 7.972 0.578 RESID 66 (D): N 118.000 118.000 118.087 -0.087 RESID 66 (D): HA 4.770 4.770 4.712 0.058 RESID 66 (D): C 177.000 177.000 176.794 0.206 RESID 66 (D): CA 54.800 54.800 53.955 0.845 RESID 66 (D): CB 41.300 41.300 41.262 0.038 RESID 66 (D): H 8.470 8.470 7.945 0.525 RESID 67 (G): N 108.600 108.600 107.328 1.272 RESID 67 (G): C 174.800 174.800 175.496 -0.696 RESID 67 (G): CA 46.000 46.000 46.125 -0.125 RESID 67 (G): H 8.100 8.100 7.694 0.406 RESID 68 (K): N 118.900 118.900 119.314 -0.414 RESID 68 (K): HA 4.310 4.310 4.089 0.221 RESID 68 (K): C 175.100 175.100 176.722 -1.622 RESID 68 (K): CA 56.400 56.400 57.653 -1.252 RESID 68 (K): CB 33.500 33.500 33.020 0.480 RESID 68 (K): H 8.400 8.400 8.082 0.318 RESID 69 (A): N 120.400 120.400 119.791 0.609 RESID 69 (A): HA 4.630 4.630 4.676 -0.046 RESID 69 (A): C 175.900 175.900 175.796 0.104 RESID 69 (A): CA 50.500 50.500 50.888 -0.388 RESID 69 (A): CB 24.000 24.000 21.678 2.322 RESID 69 (A): H 7.490 7.490 7.725 -0.235 RESID 70 (T): N 109.700 109.700 110.884 -1.184 RESID 70 (T): HA 4.750 4.750 4.743 0.007 RESID 70 (T): C 175.600 175.600 175.878 -0.278 RESID 70 (T): CA 59.600 59.600 60.309 -0.709 RESID 70 (T): CB 70.700 70.700 71.894 -1.194 RESID 70 (T): H 7.930 7.930 8.305 -0.375 RESID 71 (T): N 111.300 111.300 113.486 -2.186 RESID 71 (T): HA 4.110 4.110 4.144 -0.034 RESID 71 (T): C 177.500 177.500 176.541 0.959 RESID 71 (T): CA 65.100 65.100 66.043 -0.944 RESID 71 (T): CB 68.900 68.900 68.718 0.182 RESID 71 (T): H 9.030 9.030 8.548 0.482 RESID 72 (E): N 122.300 122.300 120.447 1.853 RESID 72 (E): HA 3.860 3.860 4.085 -0.225 RESID 72 (E): C 177.500 177.500 178.957 -1.457 RESID 72 (E): CA 59.900 59.900 58.967 0.933 RESID 72 (E): CB 29.000 29.000 28.258 0.742 RESID 72 (E): H 8.830 8.830 8.944 -0.114 RESID 73 (Q): N 116.900 116.900 117.907 -1.007 RESID 73 (Q): HA 3.630 3.630 3.766 -0.136 RESID 73 (Q): C 174.000 174.000 177.575 -3.575 RESID 73 (Q): CA 58.000 58.000 58.303 -0.303 RESID 73 (Q): CB 28.600 28.600 27.982 0.618 RESID 73 (Q): H 7.280 7.280 8.328 -1.048 RESID 74 (Y): N 112.700 112.700 114.255 -1.555 RESID 74 (Y): HA 4.080 4.080 4.102 -0.022 RESID 74 (Y): C 173.900 173.900 176.298 -2.398 RESID 74 (Y): CA 56.800 56.800 58.121 -1.321 RESID 74 (Y): CB 40.300 40.300 39.530 0.770 RESID 74 (Y): H 6.310 6.310 7.348 -1.038 RESID 75 (F): N 108.000 108.000 115.917 -7.917 RESID 75 (F): HA 4.660 4.660 4.466 0.194 RESID 75 (F): C 177.900 177.900 174.318 3.582 RESID 75 (F): CA 57.400 57.400 56.963 0.437 RESID 75 (F): CB 39.700 39.700 38.306 1.394 RESID 75 (F): H 7.760 7.760 7.863 -0.103 RESID 76 (V): N 120.700 120.700 120.111 0.589 RESID 76 (V): HA 4.770 4.770 4.388 0.382 RESID 76 (V): C 180.000 180.000 176.811 3.189 RESID 76 (V): CA 62.900 62.900 61.302 1.598 RESID 76 (V): CB 31.200 31.200 32.999 -1.799 RESID 76 (V): H 7.010 7.010 7.322 -0.312 RESID 77 (L): N 131.600 131.600 128.485 3.115 RESID 77 (L): HA 4.030 4.030 4.059 -0.029 RESID 77 (L): C 179.000 179.000 179.128 -0.128 RESID 77 (L): CA 59.100 59.100 58.901 0.199 RESID 77 (L): CB 41.000 41.000 41.178 -0.178 RESID 77 (L): H 8.860 8.860 8.815 0.045 RESID 78 (K): N 116.700 116.700 118.274 -1.574 RESID 78 (K): HA 4.210 4.210 4.030 0.180 RESID 78 (K): C 178.000 178.000 178.781 -0.781 RESID 78 (K): CA 59.100 59.100 59.231 -0.132 RESID 78 (K): CB 31.100 31.100 31.683 -0.583 RESID 78 (K): H 9.540 9.540 8.273 1.267 RESID 79 (N): N 121.500 121.500 119.778 1.722 RESID 79 (N): HA 4.650 4.650 4.437 0.213 RESID 79 (N): C 176.200 176.200 177.527 -1.327 RESID 79 (N): CA 54.600 54.600 55.581 -0.981 RESID 79 (N): CB 37.200 37.200 37.856 -0.656 RESID 79 (N): H 7.340 7.340 7.584 -0.244 RESID 80 (L): N 124.300 124.300 121.926 2.374 RESID 80 (L): HA 4.030 4.030 3.993 0.037 RESID 80 (L): C 178.700 178.700 178.070 0.630 RESID 80 (L): CA 58.800 58.800 58.059 0.741 RESID 80 (L): CB 40.800 40.800 41.681 -0.881 RESID 80 (L): H 8.260 8.260 8.532 -0.272 RESID 81 (A): N 118.100 118.100 120.698 -2.598 RESID 81 (A): HA 3.870 3.870 3.881 -0.011 RESID 81 (A): C 177.600 177.600 179.059 -1.459 RESID 81 (A): CA 55.200 55.200 55.029 0.171 RESID 81 (A): CB 17.300 17.300 17.945 -0.645 RESID 81 (A): H 8.580 8.580 7.972 0.608 RESID 82 (A): N 119.800 119.800 120.977 -1.177 RESID 82 (A): HA 4.210 4.210 4.033 0.177 RESID 82 (A): C 180.700 180.700 179.849 0.851 RESID 82 (A): CA 55.400 55.400 54.901 0.499 RESID 82 (A): CB 17.900 17.900 18.190 -0.290 RESID 82 (A): H 7.230 7.230 7.686 -0.456 RESID 83 (R): N 118.300 118.300 118.506 -0.206 RESID 83 (R): HA 4.340 4.340 4.099 0.241 RESID 83 (R): C 180.500 180.500 179.089 1.411 RESID 83 (R): CA 58.500 58.500 58.182 0.318 RESID 83 (R): CB 31.900 31.900 29.738 2.163 RESID 83 (R): H 8.510 8.510 7.580 0.930 RESID 84 (I): N 121.300 121.300 120.425 0.875 RESID 84 (I): HA 3.380 3.380 3.646 -0.266 RESID 84 (I): C 177.300 177.300 177.698 -0.398 RESID 84 (I): CA 66.200 66.200 65.448 0.752 RESID 84 (I): CB 37.700 37.700 37.444 0.256 RESID 84 (I): H 8.340 8.340 8.162 0.178 RESID 85 (D): N 120.200 120.200 119.661 0.539 RESID 85 (D): HA 4.410 4.410 4.244 0.166 RESID 85 (D): C 180.200 180.200 178.095 2.105 RESID 85 (D): CA 58.000 58.000 57.453 0.547 RESID 85 (D): CB 39.500 39.500 40.827 -1.327 RESID 85 (D): H 8.330 8.330 7.952 0.378 RESID 86 (E): N 121.100 121.100 120.094 1.006 RESID 86 (E): HA 4.120 4.120 4.045 0.075 RESID 86 (E): C 179.800 179.800 178.962 0.838 RESID 86 (E): CA 59.300 59.300 59.314 -0.014 RESID 86 (E): CB 29.500 29.500 29.622 -0.122 RESID 86 (E): H 8.060 8.060 7.818 0.242 RESID 87 (L): N 122.700 122.700 119.155 3.545 RESID 87 (L): HA 4.200 4.200 4.051 0.148 RESID 87 (L): C 180.500 180.500 179.170 1.330 RESID 87 (L): CA 58.200 58.200 57.452 0.748 RESID 87 (L): CB 42.100 42.100 42.117 -0.017 RESID 87 (L): H 8.090 8.090 7.652 0.438 RESID 88 (V): N 122.800 122.800 119.160 3.640 RESID 88 (V): HA 3.540 3.540 3.636 -0.096 RESID 88 (V): C 179.200 179.200 177.886 1.314 RESID 88 (V): CA 66.800 66.800 66.311 0.489 RESID 88 (V): CB 32.300 32.300 31.414 0.886 RESID 88 (V): H 9.030 9.030 7.936 1.094 RESID 89 (A): N 122.900 122.900 122.776 0.124 RESID 89 (A): HA 4.220 4.220 3.989 0.231 RESID 89 (A): C 180.000 180.000 178.734 1.266 RESID 89 (A): CA 54.700 54.700 54.863 -0.163 RESID 89 (A): CB 18.000 18.000 18.373 -0.373 RESID 89 (A): H 8.170 8.170 7.871 0.299 RESID 90 (A): N 120.100 120.100 120.023 0.077 RESID 90 (A): HA 4.270 4.270 4.121 0.149 RESID 90 (A): C 179.200 179.200 179.321 -0.121 RESID 90 (A): CA 53.900 53.900 54.630 -0.730 RESID 90 (A): CB 18.500 18.500 18.483 0.017 RESID 90 (A): H 7.820 7.820 7.762 0.058 RESID 91 (K): N 118.900 118.900 119.539 -0.639 RESID 91 (K): HA 4.190 4.190 4.136 0.054 RESID 91 (K): C 178.400 178.400 179.678 -1.278 RESID 91 (K): CA 58.500 58.500 58.974 -0.474 RESID 91 (K): CB 32.400 32.400 32.295 0.105 RESID 91 (K): H 7.660 7.660 7.925 -0.265 RESID 92 (G): N 107.200 107.200 106.666 0.534 RESID 92 (G): C 174.700 174.700 174.662 0.038 RESID 92 (G): CA 46.000 46.000 46.548 -0.548 RESID 92 (G): H 8.090 8.090 8.115 -0.025 RESID 93 (A): N 123.300 123.300 120.509 2.791 RESID 93 (A): HA 4.320 4.320 4.502 -0.182 RESID 93 (A): C 178.300 178.300 176.424 1.876 RESID 93 (A): CA 53.100 53.100 51.503 1.597 RESID 93 (A): CB 19.000 19.000 20.420 -1.420 RESID 93 (A): H 7.900 7.900 7.327 0.573 RESID 94 (L): N 119.800 119.800 118.698 1.102 RESID 94 (L): HA 4.290 4.290 3.999 0.291 RESID 94 (L): C 177.900 177.900 175.916 1.984 RESID 94 (L): CA 55.900 55.900 55.280 0.620 RESID 94 (L): CB 42.300 42.300 39.649 2.651 RESID 94 (L): H 7.940 7.940 7.530 0.410 RESID 95 (E): N 120.100 120.100 119.020 1.080 RESID 95 (E): HA 4.190 4.190 4.342 -0.152 RESID 95 (E): C 176.500 176.500 176.631 -0.131 RESID 95 (E): CA 56.900 56.900 55.895 1.005 RESID 95 (E): CB 30.200 30.200 29.133 1.067 RESID 95 (E): H 8.130 8.130 7.795 0.335 RESID 96 (H): N 119.200 119.200 126.447 -7.247 RESID 96 (H): CA 56.300 56.300 55.693 0.607 RESID 96 (H): CB 30.300 30.300 29.426 0.874 RESID 96 (H): H 8.160 8.160 8.770 -0.610 N HA C CA CB H RESID 3 (S): -1.915 0.005 -0.381 0.593 0.725 0.531 RESID 4 (T): 1.824 -0.137 -0.227 1.690 -1.349 0.181 RESID 5 (F): -1.107 -0.432 ----- 1.367 0.301 0.695 RESID 6 (D): 1.242 -0.138 -0.026 -0.296 0.857 -0.319 RESID 7 (R): -0.065 -0.052 0.547 1.000 1.154 0.354 RESID 8 (V): 0.405 -0.224 -0.926 0.299 0.190 0.414 RESID 9 (A): 1.459 -0.268 -0.643 0.370 -0.521 0.676 RESID 10 (T): -2.039 -0.137 -1.090 0.019 0.158 0.086 RESID 11 (I): 0.046 0.241 1.803 -0.242 0.892 -0.150 RESID 12 (I): 3.481 -0.266 -0.986 1.789 0.284 0.704 RESID 13 (A): -0.593 -0.015 1.094 0.532 0.192 0.438 RESID 14 (E): -1.391 0.051 0.082 0.227 0.695 0.353 RESID 15 (T): 1.170 -0.156 0.555 1.179 -0.216 0.078 RESID 16 (C): -1.667 -0.123 0.159 0.569 0.486 0.154 RESID 17 (D): -0.262 -0.028 -0.039 0.083 -0.897 -0.106 RESID 18 (I): 0.120 0.055 5.239 0.834 4.158 -0.102 RESID 19 (P): ----- -0.127 ----- -0.068 -0.330 ----- RESID 20 (R): 4.884 -0.111 1.842 0.365 -0.142 0.498 RESID 21 (E): 2.428 0.102 -0.544 0.389 -0.617 1.316 RESID 22 (T): 1.392 -0.044 -1.456 -0.290 0.493 0.259 RESID 23 (I): -0.992 -0.241 -0.322 1.209 0.964 0.300 RESID 24 (T): -0.791 0.210 ----- 0.278 -0.416 -0.022 RESID 25 (P): ----- 0.257 -1.487 -0.234 0.361 ----- RESID 26 (E): -3.101 -0.136 0.980 0.607 -0.003 -1.041 RESID 27 (S): 1.483 -0.177 -1.359 1.618 0.211 0.535 RESID 28 (H): 1.766 -0.167 2.288 -0.121 1.603 1.714 RESID 29 (A): -1.642 -0.085 -2.751 0.167 -0.052 0.473 RESID 30 (I): -2.553 -0.047 -0.630 -0.803 0.580 0.884 RESID 31 (D): 1.090 -0.296 ----- 0.635 -1.194 -0.004 RESID 32 (D): -4.871 0.433 -0.567 0.142 0.393 0.576 RESID 33 (L): -3.820 -0.014 0.164 -0.397 -1.528 -0.692 RESID 34 (G): -0.409 ----- -0.138 1.272 ----- -0.764 RESID 35 (I): 0.509 -0.139 0.295 1.123 -0.220 -0.235 RESID 36 (D): -1.730 0.241 -0.137 -2.027 0.003 0.593 RESID 37 (S): -1.708 -0.059 -1.135 -1.417 2.891 0.365 RESID 38 (L): 2.832 0.130 1.352 -0.174 -0.088 -0.347 RESID 39 (D): 1.800 0.008 0.379 -0.738 0.816 0.061 RESID 40 (F): -1.842 -0.290 0.563 1.251 -1.006 0.540 RESID 41 (L): -1.672 0.252 0.650 0.219 -0.370 -1.046 RESID 42 (D): 0.104 0.031 0.958 0.082 -0.707 -0.528 RESID 43 (I): 3.142 -0.185 -0.557 0.316 0.121 0.377 RESID 44 (A): -0.030 -0.062 -1.090 0.917 0.599 1.217 RESID 45 (F): -0.945 0.376 0.529 -0.908 0.120 0.020 RESID 46 (A): -1.525 0.045 1.658 -0.117 1.122 0.014 RESID 47 (I): 4.090 -0.050 -0.429 0.462 0.244 0.789 RESID 48 (D): 2.487 -0.053 1.627 -0.156 -0.655 0.724 RESID 49 (K): -0.347 -0.198 0.209 0.420 0.002 -0.089 RESID 50 (A): -1.640 -0.078 0.442 0.096 0.396 0.485 RESID 51 (F): -4.015 0.069 -0.096 -0.147 0.961 0.484 RESID 52 (G): 4.270 ----- 0.437 1.831 ----- 0.069 RESID 53 (I): -2.728 0.102 -1.166 0.340 2.162 -0.217 RESID 54 (K): -3.734 0.048 -0.738 -1.454 2.037 -0.394 RESID 55 (L): 4.848 -0.392 ----- 0.344 0.387 2.474 RESID 56 (P): ----- 0.345 -1.046 -0.248 -2.526 ----- RESID 57 (L): -0.709 -0.146 1.235 0.235 0.445 0.024 RESID 58 (E): 1.084 -0.005 -0.271 0.409 -0.241 0.374 RESID 59 (K): 1.203 0.080 -0.073 -0.302 0.211 -0.466 RESID 60 (W): 1.906 -0.297 -1.075 -0.143 0.870 0.133 RESID 61 (T): -2.821 -0.305 -0.889 -0.602 0.419 0.098 RESID 62 (Q): 2.337 -0.155 -0.636 0.155 -0.241 0.025 RESID 63 (E): -1.901 -0.047 0.527 0.715 0.683 0.310 RESID 64 (V): -0.951 0.231 2.003 -1.223 0.074 -0.180 RESID 65 (N): 3.478 -0.049 0.753 0.266 -0.344 0.578 RESID 66 (D): -0.087 0.058 0.206 0.845 0.038 0.525 RESID 67 (G): 1.272 ----- -0.696 -0.125 ----- 0.406 RESID 68 (K): -0.414 0.221 -1.622 -1.252 0.480 0.318 RESID 69 (A): 0.609 -0.046 0.104 -0.388 2.322 -0.235 RESID 70 (T): -1.184 0.007 -0.278 -0.709 -1.194 -0.375 RESID 71 (T): -2.186 -0.034 0.959 -0.944 0.182 0.482 RESID 72 (E): 1.853 -0.225 -1.457 0.933 0.742 -0.114 RESID 73 (Q): -1.007 -0.136 -3.575 -0.303 0.618 -1.048 RESID 74 (Y): -1.555 -0.022 -2.398 -1.321 0.770 -1.038 RESID 75 (F): -7.917 0.194 3.582 0.437 1.394 -0.103 RESID 76 (V): 0.589 0.382 3.189 1.598 -1.799 -0.312 RESID 77 (L): 3.115 -0.029 -0.128 0.199 -0.178 0.045 RESID 78 (K): -1.574 0.180 -0.781 -0.132 -0.583 1.267 RESID 79 (N): 1.722 0.213 -1.327 -0.981 -0.656 -0.244 RESID 80 (L): 2.374 0.037 0.630 0.741 -0.881 -0.272 RESID 81 (A): -2.598 -0.011 -1.459 0.171 -0.645 0.608 RESID 82 (A): -1.177 0.177 0.851 0.499 -0.290 -0.456 RESID 83 (R): -0.206 0.241 1.411 0.318 2.163 0.930 RESID 84 (I): 0.875 -0.266 -0.398 0.752 0.256 0.178 RESID 85 (D): 0.539 0.166 2.105 0.547 -1.327 0.378 RESID 86 (E): 1.006 0.075 0.838 -0.014 -0.122 0.242 RESID 87 (L): 3.545 0.148 1.330 0.748 -0.017 0.438 RESID 88 (V): 3.640 -0.096 1.314 0.489 0.886 1.094 RESID 89 (A): 0.124 0.231 1.266 -0.163 -0.373 0.299 RESID 90 (A): 0.077 0.149 -0.121 -0.730 0.017 0.058 RESID 91 (K): -0.639 0.054 -1.278 -0.474 0.105 -0.265 RESID 92 (G): 0.534 ----- 0.038 -0.548 ----- -0.025 RESID 93 (A): 2.791 -0.182 1.876 1.597 -1.420 0.573 RESID 94 (L): 1.102 0.291 1.984 0.620 2.651 0.410 RESID 95 (E): 1.080 -0.152 -0.131 1.005 1.067 0.335 RESID 96 (H): -7.247 ----- ----- 0.607 0.874 -0.610 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 91 Average Difference: -0.005 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 98 Average Difference: -0.017 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.343 ppm Count: 89 Average Difference: -0.135 +/- 1.344 ppm DATA CS_STAT_INFO CA RMS: 0.788 ppm Count: 95 Average Difference: -0.192 +/- 0.768 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 91 Average Difference: -0.243 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 91 Average Difference: -0.195 +/- 0.576 ppm