For BMRB entry 19452: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 111.425 -1.525 RESID 2 (G): C 174.400 174.400 174.182 0.218 RESID 2 (G): CA 45.600 45.600 44.790 0.810 RESID 2 (G): H 8.480 8.480 8.419 0.061 RESID 3 (T): N 113.700 113.700 116.620 -2.920 RESID 3 (T): C 174.900 174.900 173.815 1.085 RESID 3 (T): CA 62.400 62.400 61.606 0.794 RESID 3 (T): CB 70.000 70.000 68.823 1.177 RESID 3 (T): H 8.090 8.090 8.382 -0.292 RESID 4 (L): N 124.100 124.100 119.984 4.116 RESID 4 (L): C 177.600 177.600 178.366 -0.766 RESID 4 (L): CA 55.700 55.700 55.899 -0.199 RESID 4 (L): CB 42.300 42.300 42.396 -0.096 RESID 4 (L): H 8.400 8.400 7.745 0.655 RESID 5 (E): N 121.600 121.600 118.124 3.476 RESID 5 (E): C 176.500 176.500 176.540 -0.040 RESID 5 (E): CA 57.000 57.000 57.025 -0.025 RESID 5 (E): CB 29.900 29.900 29.116 0.784 RESID 5 (E): H 8.430 8.430 8.361 0.069 RESID 6 (A): N 124.500 124.500 123.902 0.598 RESID 6 (A): C 177.900 177.900 176.142 1.758 RESID 6 (A): CA 52.900 52.900 52.766 0.134 RESID 6 (A): CB 19.200 19.200 18.788 0.412 RESID 6 (A): H 8.330 8.330 7.677 0.653 RESID 7 (Q): N 119.200 119.200 121.103 -1.903 RESID 7 (Q): C 176.400 176.400 173.898 2.502 RESID 7 (Q): CA 56.000 56.000 54.394 1.606 RESID 7 (Q): CB 29.200 29.200 30.983 -1.783 RESID 7 (Q): H 8.400 8.400 8.288 0.112 RESID 8 (T): N 115.100 115.100 113.767 1.333 RESID 8 (T): C 174.500 174.500 173.315 1.185 RESID 8 (T): CA 62.300 62.300 61.239 1.060 RESID 8 (T): CB 70.000 70.000 71.278 -1.278 RESID 8 (T): H 8.210 8.210 8.437 -0.227 RESID 9 (Q): N 122.300 122.300 118.485 3.815 RESID 9 (Q): C 176.100 176.100 175.481 0.619 RESID 9 (Q): CA 55.900 55.900 55.655 0.245 RESID 9 (Q): CB 29.500 29.500 32.383 -2.883 RESID 9 (Q): H 8.470 8.470 8.347 0.123 RESID 10 (G): N 110.300 110.300 110.546 -0.246 RESID 10 (G): CA 44.400 44.400 44.958 -0.558 RESID 10 (G): H 8.360 8.360 8.714 -0.354 RESID 11 (P): HA 4.440 4.440 4.764 -0.324 RESID 11 (P): C 177.800 177.800 175.628 2.172 RESID 11 (P): CA 63.300 63.300 62.549 0.751 RESID 11 (P): CB 32.000 32.000 33.310 -1.310 RESID 12 (G): N 109.600 109.600 109.103 0.497 RESID 12 (G): CA 44.900 44.900 44.655 0.245 RESID 12 (G): H 8.600 8.600 8.096 0.504 RESID 13 (S): N 114.700 114.700 118.134 -3.434 RESID 13 (S): HA 4.510 4.510 4.336 0.174 RESID 13 (S): C 175.300 175.300 173.580 1.720 RESID 13 (S): CA 57.800 57.800 58.971 -1.171 RESID 13 (S): CB 62.300 62.300 63.409 -1.109 RESID 13 (S): H 8.130 8.130 8.434 -0.304 RESID 14 (M): N 124.300 124.300 124.605 -0.305 RESID 14 (M): HA 4.470 4.470 4.520 -0.050 RESID 14 (M): CA 55.700 55.700 54.861 0.839 RESID 14 (M): CB 32.700 32.700 33.931 -1.231 RESID 14 (M): H 9.430 9.430 8.120 1.310 RESID 15 (I): N 122.600 122.600 122.607 -0.007 RESID 15 (I): HA 4.010 4.010 4.175 -0.165 RESID 15 (I): C 175.300 175.300 176.196 -0.896 RESID 15 (I): CA 60.700 60.700 61.624 -0.924 RESID 15 (I): CB 37.500 37.500 37.162 0.338 RESID 15 (I): H 8.520 8.520 8.431 0.089 RESID 16 (E): N 129.300 129.300 121.764 7.536 RESID 16 (E): HA 4.370 4.370 4.601 -0.231 RESID 16 (E): C 175.500 175.500 176.214 -0.714 RESID 16 (E): CA 56.100 56.100 55.289 0.811 RESID 16 (E): CB 31.400 31.400 31.311 0.089 RESID 16 (E): H 8.220 8.220 8.520 -0.300 RESID 17 (Q): N 124.500 124.500 118.856 5.644 RESID 17 (Q): HA 5.120 5.120 4.554 0.566 RESID 17 (Q): C 176.000 176.000 174.771 1.229 RESID 17 (Q): CA 55.200 55.200 55.637 -0.437 RESID 17 (Q): CB 30.400 30.400 28.261 2.139 RESID 17 (Q): H 8.810 8.810 8.741 0.069 RESID 18 (I): N 118.700 118.700 121.412 -2.712 RESID 18 (I): C 174.400 174.400 173.895 0.505 RESID 18 (I): CA 59.600 59.600 60.966 -1.366 RESID 18 (I): H 8.840 8.840 7.963 0.877 RESID 19 (G): C 174.800 174.800 174.102 0.698 RESID 19 (G): CA 43.100 43.100 44.808 -1.708 RESID 20 (D): N 119.100 119.100 119.716 -0.616 RESID 20 (D): HA 4.590 4.590 4.748 -0.158 RESID 20 (D): C 179.900 179.900 175.197 4.703 RESID 20 (D): CA 58.000 58.000 54.356 3.644 RESID 20 (D): H 8.090 8.090 8.354 -0.264 RESID 21 (S): N 112.000 112.000 116.718 -4.718 RESID 21 (S): HA 4.320 4.320 4.873 -0.553 RESID 21 (S): CA 60.700 60.700 57.881 2.819 RESID 21 (S): CB 62.500 62.500 64.543 -2.043 RESID 21 (S): H 8.750 8.750 8.424 0.326 RESID 22 (E): N 119.000 119.000 116.365 2.635 RESID 22 (E): HA 4.580 4.580 4.431 0.149 RESID 22 (E): C 176.000 176.000 175.236 0.764 RESID 22 (E): CA 56.200 56.200 56.413 -0.213 RESID 22 (E): CB 31.600 31.600 30.322 1.278 RESID 22 (E): H 7.660 7.660 8.396 -0.736 RESID 23 (F): N 120.900 120.900 125.682 -4.782 RESID 23 (F): HA 3.570 3.570 4.355 -0.785 RESID 23 (F): C 176.500 176.500 175.780 0.720 RESID 23 (F): CA 63.100 63.100 59.674 3.426 RESID 23 (F): CB 40.700 40.700 39.223 1.477 RESID 23 (F): H 7.490 7.490 8.621 -1.131 RESID 24 (D): N 118.500 118.500 127.266 -8.766 RESID 24 (D): HA 4.630 4.630 4.959 -0.329 RESID 24 (D): C 178.400 178.400 174.898 3.502 RESID 24 (D): CA 56.700 56.700 52.406 4.294 RESID 24 (D): CB 40.200 40.200 43.823 -3.623 RESID 24 (D): H 8.900 8.900 8.818 0.082 RESID 25 (N): N 117.200 117.200 118.790 -1.590 RESID 25 (N): HA 4.200 4.200 4.809 -0.609 RESID 25 (N): C 176.400 176.400 175.155 1.245 RESID 25 (N): CA 56.000 56.000 52.563 3.437 RESID 25 (N): CB 39.000 39.000 39.404 -0.404 RESID 26 (K): N 112.800 112.800 118.369 -5.569 RESID 26 (K): HA 4.000 4.000 4.666 -0.666 RESID 26 (K): C 175.500 175.500 174.613 0.887 RESID 26 (K): CA 56.300 56.300 54.154 2.147 RESID 26 (K): CB 33.000 33.000 35.130 -2.130 RESID 26 (K): H 7.730 7.730 8.790 -1.060 RESID 27 (V): N 114.500 114.500 116.492 -1.992 RESID 27 (V): HA 4.040 4.040 4.420 -0.380 RESID 27 (V): C 177.900 177.900 175.433 2.467 RESID 27 (V): CA 63.700 63.700 60.626 3.074 RESID 27 (V): H 7.680 7.680 8.087 -0.407 RESID 28 (T): N 110.000 110.000 113.527 -3.527 RESID 28 (T): HA 3.710 3.710 4.055 -0.345 RESID 28 (T): C 175.800 175.800 175.838 -0.038 RESID 28 (T): CA 65.200 65.200 64.653 0.547 RESID 28 (T): CB 68.100 68.100 68.514 -0.414 RESID 28 (T): H 7.010 7.010 8.554 -1.544 RESID 29 (S): N 113.600 113.600 114.265 -0.665 RESID 29 (S): HA 4.480 4.480 4.353 0.127 RESID 29 (S): C 174.200 174.200 175.773 -1.573 RESID 29 (S): CA 58.500 58.500 60.679 -2.179 RESID 29 (S): CB 63.300 63.300 63.427 -0.127 RESID 29 (S): H 8.350 8.350 8.088 0.262 RESID 30 (C): N 120.000 120.000 118.817 1.183 RESID 30 (C): HA 4.120 4.120 4.475 -0.355 RESID 30 (C): C 174.200 174.200 175.983 -1.783 RESID 30 (C): CA 69.700 69.700 59.220 10.480 RESID 30 (C): CB 27.800 27.800 26.753 1.047 RESID 30 (C): H 6.810 6.810 8.290 -1.480 RESID 31 (N): N 124.300 124.300 120.630 3.670 RESID 31 (N): HA 5.110 5.110 4.213 0.897 RESID 31 (N): C 174.900 174.900 175.970 -1.070 RESID 31 (N): CA 52.400 52.400 56.990 -4.590 RESID 31 (N): CB 38.500 38.500 38.359 0.141 RESID 31 (N): H 8.760 8.760 7.985 0.775 RESID 32 (D): N 119.000 119.000 116.677 2.323 RESID 32 (D): HA 4.560 4.560 3.951 0.609 RESID 32 (D): C 176.600 176.600 178.968 -2.368 RESID 32 (D): CA 53.500 53.500 56.714 -3.214 RESID 32 (D): CB 42.000 42.000 39.960 2.040 RESID 32 (D): H 7.720 7.720 8.732 -1.012 RESID 33 (N): N 115.400 115.400 117.806 -2.406 RESID 33 (N): HA 4.170 4.170 4.364 -0.194 RESID 33 (N): C 173.700 173.700 176.023 -2.323 RESID 33 (N): CA 54.300 54.300 55.720 -1.420 RESID 33 (N): CB 37.800 37.800 38.661 -0.861 RESID 33 (N): H 9.750 9.750 8.171 1.579 RESID 34 (I): N 120.700 120.700 114.038 6.662 RESID 34 (I): HA 4.020 4.020 4.304 -0.284 RESID 34 (I): C 175.500 175.500 177.069 -1.569 RESID 34 (I): CA 59.400 59.400 62.030 -2.630 RESID 34 (I): CB 37.500 37.500 39.150 -1.650 RESID 34 (I): H 7.850 7.850 7.560 0.290 RESID 35 (L): N 128.400 128.400 121.876 6.524 RESID 35 (L): HA 4.670 4.670 4.102 0.568 RESID 35 (L): C 173.700 173.700 178.430 -4.730 RESID 35 (L): CA 54.900 54.900 57.976 -3.076 RESID 35 (L): CB 42.400 42.400 42.327 0.073 RESID 35 (L): H 8.100 8.100 8.016 0.084 RESID 36 (I): N 128.800 128.800 121.054 7.746 RESID 36 (I): HA 5.050 5.050 3.787 1.263 RESID 36 (I): C 175.800 175.800 177.344 -1.544 RESID 36 (I): CA 59.800 59.800 64.648 -4.848 RESID 36 (I): CB 39.900 39.900 37.225 2.675 RESID 36 (I): H 9.320 9.320 7.673 1.647 RESID 37 (L): N 129.600 129.600 120.674 8.926 RESID 37 (L): HA 5.270 5.270 4.253 1.017 RESID 37 (L): C 175.500 175.500 176.789 -1.289 RESID 37 (L): CA 54.000 54.000 55.502 -1.502 RESID 37 (L): CB 44.800 44.800 42.367 2.433 RESID 37 (L): H 9.400 9.400 7.732 1.668 RESID 38 (V): N 120.100 120.100 122.781 -2.681 RESID 38 (V): HA 4.590 4.590 3.900 0.690 RESID 38 (V): C 174.000 174.000 175.279 -1.279 RESID 38 (V): CA 61.100 61.100 63.947 -2.847 RESID 38 (V): CB 33.500 33.500 31.623 1.877 RESID 38 (V): H 9.440 9.440 7.605 1.835 RESID 39 (D): N 125.600 125.600 126.610 -1.010 RESID 39 (D): HA 5.170 5.170 4.730 0.440 RESID 39 (D): CA 51.900 51.900 54.140 -2.240 RESID 39 (D): CB 38.800 38.800 40.688 -1.888 RESID 39 (D): H 9.240 9.240 8.408 0.832 RESID 40 (F): N 119.600 119.600 120.053 -0.453 RESID 40 (F): H 8.860 8.860 7.871 0.989 RESID 53 (P): HA 4.410 4.410 4.443 -0.033 RESID 53 (P): CA 65.500 65.500 63.144 2.357 RESID 53 (P): CB 30.800 30.800 33.416 -2.616 RESID 54 (Q): N 115.300 115.300 121.513 -6.213 RESID 54 (Q): HA 4.200 4.200 4.341 -0.141 RESID 54 (Q): C 179.400 179.400 173.864 5.536 RESID 54 (Q): CA 58.000 58.000 55.322 2.678 RESID 54 (Q): H 7.080 7.080 7.745 -0.665 RESID 55 (L): HA 3.990 3.990 4.402 -0.412 RESID 55 (L): C 178.700 178.700 175.944 2.756 RESID 55 (L): CA 57.300 57.300 55.397 1.903 RESID 55 (L): CB 41.300 41.300 42.686 -1.386 RESID 56 (E): N 118.900 118.900 116.945 1.955 RESID 56 (E): HA 3.840 3.840 4.500 -0.660 RESID 56 (E): C 179.100 179.100 175.394 3.706 RESID 56 (E): CA 59.500 59.500 54.843 4.657 RESID 56 (E): CB 29.000 29.000 31.747 -2.747 RESID 56 (E): H 8.150 8.150 7.672 0.478 RESID 57 (K): N 117.000 117.000 124.845 -7.845 RESID 57 (K): HA 4.070 4.070 4.304 -0.234 RESID 57 (K): C 179.800 179.800 176.250 3.550 RESID 57 (K): CA 59.000 59.000 57.117 1.883 RESID 57 (K): CB 31.900 31.900 32.295 -0.396 RESID 57 (K): H 7.160 7.160 8.410 -1.250 RESID 58 (L): N 119.900 119.900 123.541 -3.641 RESID 58 (L): HA 4.200 4.200 4.588 -0.388 RESID 58 (L): C 178.700 178.700 175.395 3.305 RESID 58 (L): CA 57.700 57.700 54.473 3.227 RESID 58 (L): CB 41.700 41.700 44.075 -2.375 RESID 58 (L): H 7.650 7.650 8.379 -0.729 RESID 59 (A): N 120.700 120.700 125.006 -4.306 RESID 59 (A): HA 3.860 3.860 4.586 -0.726 RESID 59 (A): C 180.000 180.000 176.853 3.147 RESID 59 (A): CA 54.600 54.600 52.496 2.103 RESID 59 (A): CB 18.000 18.000 20.739 -2.739 RESID 59 (A): H 8.440 8.440 8.341 0.099 RESID 60 (Q): N 113.100 113.100 121.634 -8.534 RESID 60 (Q): HA 4.060 4.060 4.990 -0.930 RESID 60 (Q): C 177.800 177.800 174.598 3.202 RESID 60 (Q): CA 57.500 57.500 52.539 4.961 RESID 60 (Q): CB 28.800 28.800 28.090 0.710 RESID 60 (Q): H 7.340 7.340 8.615 -1.275 RESID 61 (Q): HA 4.030 4.030 4.398 -0.368 RESID 61 (Q): C 177.300 177.300 176.683 0.617 RESID 61 (Q): CA 57.800 57.800 57.061 0.739 RESID 61 (Q): CB 29.000 29.000 29.269 -0.269 RESID 62 (Y): N 117.300 117.300 118.678 -1.378 RESID 62 (Y): HA 4.980 4.980 4.280 0.700 RESID 62 (Y): C 175.800 175.800 178.287 -2.487 RESID 62 (Y): CA 57.100 57.100 61.905 -4.805 RESID 62 (Y): CB 37.900 37.900 37.445 0.455 RESID 62 (Y): H 7.950 7.950 8.669 -0.719 RESID 63 (T): N 111.900 111.900 112.682 -0.782 RESID 63 (T): HA 4.190 4.190 3.972 0.218 RESID 63 (T): C 175.700 175.700 176.835 -1.135 RESID 63 (T): CA 64.600 64.600 65.646 -1.046 RESID 63 (T): CB 69.200 69.200 68.352 0.848 RESID 63 (T): H 7.110 7.110 7.635 -0.525 RESID 64 (E): N 117.500 117.500 118.504 -1.004 RESID 64 (E): HA 4.300 4.300 3.981 0.319 RESID 64 (E): C 177.400 177.400 178.941 -1.541 RESID 64 (E): CA 58.000 58.000 59.238 -1.238 RESID 64 (E): CB 30.100 30.100 29.202 0.898 RESID 64 (E): H 8.610 8.610 7.800 0.810 RESID 65 (N): N 113.300 113.300 118.875 -5.575 RESID 65 (N): HA 4.990 4.990 4.451 0.539 RESID 65 (N): C 173.600 173.600 178.264 -4.664 RESID 65 (N): CA 54.000 54.000 55.634 -1.634 RESID 65 (N): CB 41.100 41.100 38.131 2.969 RESID 65 (N): H 8.050 8.050 8.209 -0.159 RESID 66 (V): N 119.200 119.200 117.245 1.955 RESID 66 (V): HA 5.540 5.540 3.900 1.640 RESID 66 (V): C 174.900 174.900 178.057 -3.157 RESID 66 (V): CA 59.900 59.900 64.460 -4.561 RESID 66 (V): CB 35.700 35.700 30.848 4.852 RESID 66 (V): H 7.890 7.890 8.075 -0.185 RESID 67 (K): N 127.600 127.600 119.578 8.022 RESID 67 (K): HA 4.560 4.560 3.889 0.671 RESID 67 (K): C 173.600 173.600 178.592 -4.992 RESID 67 (K): CA 54.100 54.100 59.390 -5.290 RESID 67 (K): CB 36.200 36.200 31.707 4.493 RESID 67 (K): H 8.700 8.700 8.258 0.442 RESID 68 (I): N 123.200 123.200 115.779 7.421 RESID 68 (I): HA 4.580 4.580 3.911 0.669 RESID 68 (I): C 173.900 173.900 178.888 -4.988 RESID 68 (I): CA 60.500 60.500 63.331 -2.831 RESID 68 (I): CB 38.500 38.500 38.133 0.367 RESID 68 (I): H 8.770 8.770 7.693 1.077 RESID 69 (Y): N 124.400 124.400 118.631 5.769 RESID 69 (Y): HA 5.660 5.660 4.265 1.395 RESID 69 (Y): CA 55.600 55.600 60.113 -4.513 RESID 69 (Y): CB 43.400 43.400 39.053 4.347 RESID 69 (Y): H 9.060 9.060 7.673 1.387 RESID 73 (I): C 177.400 177.400 173.773 3.627 RESID 73 (I): CA 62.600 62.600 61.235 1.365 RESID 74 (E): N 121.800 121.800 118.640 3.160 RESID 74 (E): HA 4.280 4.280 4.655 -0.375 RESID 74 (E): C 177.800 177.800 174.217 3.583 RESID 74 (E): CA 58.900 58.900 55.278 3.622 RESID 74 (E): CB 29.700 29.700 33.434 -3.734 RESID 74 (E): H 8.560 8.560 7.826 0.734 RESID 75 (D): N 114.200 114.200 124.620 -10.420 RESID 75 (D): C 175.800 175.800 173.741 2.059 RESID 75 (D): CA 54.000 54.000 52.590 1.410 RESID 75 (D): CB 42.800 42.800 45.052 -2.252 RESID 75 (D): H 6.840 6.840 8.867 -2.027 RESID 76 (N): N 118.400 118.400 118.355 0.045 RESID 76 (N): HA 5.020 5.020 5.491 -0.471 RESID 76 (N): C 174.000 174.000 173.465 0.535 RESID 76 (N): CA 53.700 53.700 51.870 1.829 RESID 76 (N): CB 41.600 41.600 42.541 -0.941 RESID 76 (N): H 7.600 7.600 8.230 -0.630 RESID 77 (Q): N 122.000 122.000 122.097 -0.097 RESID 77 (Q): HA 4.740 4.740 5.025 -0.285 RESID 77 (Q): C 177.800 177.800 174.424 3.376 RESID 77 (Q): CA 56.400 56.400 53.944 2.457 RESID 77 (Q): CB 30.600 30.600 33.559 -2.959 RESID 77 (Q): H 9.040 9.040 9.053 -0.013 RESID 78 (D): N 125.900 125.900 117.872 8.028 RESID 78 (D): HA 4.410 4.410 5.578 -1.168 RESID 78 (D): C 178.900 178.900 174.924 3.976 RESID 78 (D): CA 58.700 58.700 51.676 7.024 RESID 78 (D): CB 40.000 40.000 45.333 -5.333 RESID 78 (D): H 10.210 10.210 8.920 1.290 RESID 79 (V): N 123.800 123.800 118.821 4.979 RESID 79 (V): HA 3.490 3.490 4.330 -0.840 RESID 79 (V): C 178.400 178.400 175.983 2.417 RESID 79 (V): CA 66.500 66.500 60.331 6.170 RESID 79 (V): CB 30.500 30.500 33.543 -3.043 RESID 79 (V): H 8.130 8.130 8.433 -0.303 RESID 80 (A): N 121.800 121.800 130.383 -8.583 RESID 80 (A): HA 3.510 3.510 4.213 -0.703 RESID 80 (A): C 179.600 179.600 177.345 2.255 RESID 80 (A): CA 54.900 54.900 54.213 0.687 RESID 80 (A): CB 17.300 17.300 19.507 -2.207 RESID 80 (A): H 9.250 9.250 8.241 1.009 RESID 81 (T): N 113.200 113.200 114.193 -0.993 RESID 81 (T): HA 3.960 3.960 4.452 -0.492 RESID 81 (T): C 177.700 177.700 174.500 3.200 RESID 81 (T): CA 66.400 66.400 59.979 6.421 RESID 81 (T): CB 68.500 68.500 69.436 -0.936 RESID 81 (T): H 7.990 7.990 8.256 -0.266 RESID 82 (Q): N 123.800 123.800 123.588 0.212 RESID 82 (Q): HA 3.850 3.850 4.319 -0.469 RESID 82 (Q): C 177.900 177.900 175.802 2.098 RESID 82 (Q): CA 58.900 58.900 57.126 1.774 RESID 82 (Q): CB 28.000 28.000 29.134 -1.134 RESID 82 (Q): H 8.170 8.170 8.533 -0.363 RESID 83 (Y): N 112.900 112.900 118.332 -5.432 RESID 83 (Y): HA 4.430 4.430 4.437 -0.007 RESID 83 (Y): C 175.300 175.300 175.794 -0.494 RESID 83 (Y): CA 59.000 59.000 59.442 -0.442 RESID 83 (Y): CB 38.500 38.500 38.477 0.023 RESID 83 (Y): H 7.780 7.780 8.271 -0.491 RESID 84 (G): N 110.200 110.200 107.696 2.504 RESID 84 (G): C 175.300 175.300 172.718 2.582 RESID 84 (G): CA 47.100 47.100 44.605 2.495 RESID 84 (G): H 7.670 7.670 7.975 -0.305 RESID 85 (V): N 121.300 121.300 122.506 -1.206 RESID 85 (V): HA 3.870 3.870 4.477 -0.607 RESID 85 (V): CA 63.000 63.000 61.936 1.064 RESID 85 (V): CB 30.500 30.500 34.521 -4.021 RESID 85 (V): H 8.500 8.500 8.152 0.348 RESID 90 (T): HA 5.170 5.170 4.020 1.150 RESID 90 (T): C 172.300 172.300 176.494 -4.194 RESID 90 (T): CA 63.500 63.500 64.376 -0.876 RESID 90 (T): CB 73.300 73.300 68.350 4.950 RESID 91 (I): N 126.600 126.600 116.300 10.300 RESID 91 (I): HA 5.590 5.590 4.120 1.470 RESID 91 (I): C 175.900 175.900 176.731 -0.831 RESID 91 (I): CA 58.400 58.400 60.851 -2.451 RESID 91 (I): CB 40.000 40.000 38.355 1.645 RESID 91 (I): H 9.340 9.340 7.499 1.841 RESID 92 (L): N 125.700 125.700 119.941 5.759 RESID 92 (L): HA 5.120 5.120 4.038 1.082 RESID 92 (L): C 176.100 176.100 176.223 -0.123 RESID 92 (L): CA 53.100 53.100 54.720 -1.620 RESID 92 (L): H 9.120 9.120 7.845 1.275 RESID 93 (M): N 117.700 117.700 120.021 -2.321 RESID 93 (M): HA 5.860 5.860 4.574 1.286 RESID 93 (M): C 174.400 174.400 175.670 -1.270 RESID 93 (M): CA 54.400 54.400 53.724 0.676 RESID 93 (M): CB 34.100 34.100 32.627 1.473 RESID 93 (M): H 8.080 8.080 8.189 -0.109 RESID 94 (F): N 123.300 123.300 127.183 -3.883 RESID 94 (F): HA 5.570 5.570 4.189 1.381 RESID 94 (F): C 174.800 174.800 176.317 -1.517 RESID 94 (F): CA 55.900 55.900 58.315 -2.415 RESID 94 (F): CB 44.800 44.800 39.223 5.577 RESID 94 (F): H 9.990 9.990 8.285 1.705 RESID 95 (K): N 117.100 117.100 119.631 -2.531 RESID 95 (K): C 176.500 176.500 176.437 0.063 RESID 95 (K): CA 57.500 57.500 58.003 -0.503 RESID 95 (K): CB 37.200 37.200 32.200 5.000 RESID 95 (K): H 8.630 8.630 8.293 0.337 RESID 96 (N): N 130.400 130.400 117.136 13.264 RESID 96 (N): HA 4.820 4.820 4.619 0.201 RESID 96 (N): C 175.900 175.900 174.183 1.717 RESID 96 (N): CA 54.500 54.500 49.852 4.648 RESID 96 (N): CB 36.900 36.900 37.606 -0.706 RESID 96 (N): H 10.190 10.190 7.829 2.361 RESID 97 (G): C 173.700 173.700 173.895 -0.195 RESID 97 (G): CA 46.000 46.000 44.744 1.256 RESID 98 (K): N 120.300 120.300 124.369 -4.069 RESID 98 (K): HA 4.740 4.740 4.733 0.007 RESID 98 (K): C 175.500 175.500 175.323 0.177 RESID 98 (K): CA 54.700 54.700 55.854 -1.154 RESID 98 (K): CB 34.200 34.200 35.666 -1.466 RESID 98 (K): H 7.840 7.840 8.001 -0.161 RESID 99 (K): N 124.900 124.900 123.750 1.150 RESID 99 (K): HA 3.610 3.610 5.098 -1.488 RESID 99 (K): C 176.300 176.300 175.007 1.293 RESID 99 (K): CA 56.600 56.600 55.192 1.408 RESID 99 (K): CB 31.500 31.500 34.381 -2.881 RESID 99 (K): H 8.880 8.880 8.823 0.057 RESID 100 (L): N 128.800 128.800 127.156 1.644 RESID 100 (L): HA 4.440 4.440 4.579 -0.139 RESID 100 (L): C 177.400 177.400 175.420 1.980 RESID 100 (L): CA 55.300 55.300 53.461 1.839 RESID 100 (L): CB 44.100 44.100 44.545 -0.445 RESID 100 (L): H 9.320 9.320 8.778 0.542 RESID 101 (S): N 109.000 109.000 117.752 -8.752 RESID 101 (S): HA 4.550 4.550 4.862 -0.312 RESID 101 (S): C 172.400 172.400 173.305 -0.905 RESID 101 (S): CA 57.200 57.200 57.941 -0.741 RESID 101 (S): CB 64.400 64.400 64.025 0.375 RESID 101 (S): H 7.260 7.260 8.660 -1.400 RESID 102 (Q): N 119.900 119.900 123.003 -3.103 RESID 102 (Q): HA 5.220 5.220 5.128 0.092 RESID 102 (Q): C 173.800 173.800 174.946 -1.146 RESID 102 (Q): CA 54.400 54.400 53.685 0.715 RESID 102 (Q): CB 31.800 31.800 32.787 -0.987 RESID 102 (Q): H 8.230 8.230 8.807 -0.577 RESID 103 (V): N 123.800 123.800 119.869 3.931 RESID 103 (V): HA 4.330 4.330 4.326 0.004 RESID 103 (V): C 174.600 174.600 175.358 -0.758 RESID 103 (V): CA 61.700 61.700 62.508 -0.808 RESID 103 (V): CB 34.600 34.600 35.010 -0.410 RESID 103 (V): H 9.310 9.310 8.890 0.420 RESID 104 (I): N 129.400 129.400 127.382 2.018 RESID 104 (I): C 176.400 176.400 176.103 0.297 RESID 104 (I): CA 61.500 61.500 62.412 -0.912 RESID 104 (I): CB 38.700 38.700 36.884 1.816 RESID 104 (I): H 8.970 8.970 9.081 -0.111 RESID 105 (G): N 115.400 115.400 103.089 12.311 RESID 105 (G): C 172.700 172.700 173.346 -0.646 RESID 105 (G): CA 43.700 43.700 45.410 -1.710 RESID 105 (G): H 8.500 8.500 8.592 -0.092 RESID 106 (A): N 120.200 120.200 122.932 -2.732 RESID 106 (A): HA 4.380 4.380 4.716 -0.336 RESID 106 (A): C 176.300 176.300 175.795 0.505 RESID 106 (A): CA 50.500 50.500 50.785 -0.285 RESID 106 (A): CB 18.400 18.400 22.257 -3.857 RESID 106 (A): H 8.360 8.360 7.827 0.533 RESID 107 (D): N 121.100 121.100 125.069 -3.969 RESID 107 (D): HA 4.770 4.770 5.025 -0.255 RESID 107 (D): C 176.600 176.600 175.439 1.161 RESID 107 (D): CA 52.600 52.600 54.690 -2.090 RESID 107 (D): CB 40.600 40.600 41.206 -0.606 RESID 107 (D): H 7.610 7.610 8.813 -1.203 RESID 108 (I): N 125.700 125.700 122.583 3.117 RESID 108 (I): HA 4.010 4.010 4.439 -0.429 RESID 108 (I): C 176.400 176.400 176.341 0.059 RESID 108 (I): CA 60.700 60.700 61.255 -0.555 RESID 108 (I): CB 38.300 38.300 38.239 0.061 RESID 108 (I): H 8.550 8.550 8.767 -0.217 RESID 109 (S): N 117.700 117.700 111.635 6.065 RESID 109 (S): HA 4.180 4.180 4.549 -0.369 RESID 109 (S): C 177.300 177.300 172.036 5.264 RESID 109 (S): CA 61.700 61.700 58.231 3.469 RESID 109 (S): CB 62.100 62.100 65.196 -3.096 RESID 109 (S): H 8.330 8.330 7.403 0.927 RESID 110 (K): N 123.200 123.200 120.100 3.100 RESID 110 (K): HA 4.220 4.220 4.883 -0.663 RESID 110 (K): CA 58.100 58.100 55.083 3.017 RESID 110 (K): CB 32.300 32.300 34.864 -2.564 RESID 110 (K): H 7.480 7.480 8.268 -0.788 RESID 111 (I): N 119.300 119.300 125.207 -5.907 RESID 111 (I): HA 4.030 4.030 4.405 -0.375 RESID 111 (I): C 177.200 177.200 174.565 2.635 RESID 111 (I): CA 61.100 61.100 60.525 0.575 RESID 111 (I): CB 37.800 37.800 40.189 -2.389 RESID 111 (I): H 7.640 7.640 8.682 -1.042 RESID 112 (I): N 118.700 118.700 126.084 -7.384 RESID 112 (I): HA 3.430 3.430 4.254 -0.824 RESID 112 (I): C 177.700 177.700 176.102 1.598 RESID 112 (I): CA 66.100 66.100 60.683 5.417 RESID 112 (I): CB 38.500 38.500 38.685 -0.185 RESID 112 (I): H 8.410 8.410 8.460 -0.050 RESID 113 (S): N 113.800 113.800 122.344 -8.544 RESID 113 (S): HA 4.200 4.200 4.290 -0.090 RESID 113 (S): C 177.200 177.200 172.715 4.485 RESID 113 (S): CA 62.000 62.000 58.086 3.914 RESID 113 (S): H 7.920 7.920 8.438 -0.518 RESID 114 (E): N 119.400 119.400 121.458 -2.058 RESID 114 (E): HA 4.150 4.150 4.626 -0.476 RESID 114 (E): C 179.900 179.900 175.770 4.130 RESID 114 (E): CA 58.500 58.500 55.210 3.290 RESID 114 (E): CB 27.300 27.300 29.521 -2.221 RESID 114 (E): H 8.010 8.010 8.657 -0.647 RESID 115 (I): N 121.700 121.700 123.945 -2.245 RESID 115 (I): HA 3.380 3.380 4.343 -0.963 RESID 115 (I): C 178.100 178.100 175.713 2.387 RESID 115 (I): CA 66.000 66.000 60.711 5.289 RESID 115 (I): CB 37.700 37.700 37.925 -0.225 RESID 115 (I): H 8.370 8.370 7.768 0.602 RESID 116 (N): N 116.100 116.100 124.489 -8.389 RESID 116 (N): HA 4.330 4.330 4.369 -0.039 RESID 116 (N): C 177.900 177.900 175.868 2.032 RESID 116 (N): CA 55.900 55.900 55.117 0.783 RESID 116 (N): CB 37.600 37.600 38.962 -1.362 RESID 116 (N): H 8.230 8.230 8.037 0.193 RESID 117 (N): N 115.400 115.400 115.213 0.187 RESID 117 (N): HA 4.630 4.630 4.436 0.194 RESID 117 (N): C 176.200 176.200 177.078 -0.878 RESID 117 (N): CA 54.300 54.300 55.978 -1.678 RESID 117 (N): CB 39.100 39.100 38.047 1.052 RESID 117 (N): H 7.930 7.930 8.516 -0.586 RESID 118 (N): N 115.400 115.400 120.877 -5.477 RESID 118 (N): HA 5.010 5.010 4.616 0.394 RESID 118 (N): C 174.400 174.400 177.296 -2.896 RESID 118 (N): CA 54.200 54.200 55.242 -1.042 RESID 118 (N): CB 42.200 42.200 38.547 3.652 RESID 118 (N): H 7.710 7.710 7.790 -0.080 RESID 119 (I): N 117.300 117.300 117.632 -0.332 RESID 119 (I): HA 4.320 4.320 3.786 0.534 RESID 119 (I): C 174.900 174.900 177.995 -3.095 RESID 119 (I): CA 62.200 62.200 64.891 -2.691 RESID 119 (I): CB 39.200 39.200 37.445 1.755 RESID 119 (I): H 7.520 7.520 8.108 -0.588 RESID 120 (N): N 124.900 124.900 114.216 10.684 RESID 120 (N): HA 4.510 4.510 4.567 -0.057 RESID 120 (N): CA 55.000 55.000 55.917 -0.917 RESID 120 (N): CB 40.200 40.200 37.976 2.224 RESID 120 (N): H 7.960 7.960 8.109 -0.149 N HA C CA CB H RESID 3 (T): -2.920 ----- 1.085 0.794 1.177 -0.292 RESID 4 (L): 4.116 ----- -0.766 -0.199 -0.096 0.655 RESID 5 (E): 3.476 ----- -0.040 -0.025 0.784 0.069 RESID 6 (A): 0.598 ----- 1.758 0.134 0.412 0.653 RESID 7 (Q): -1.903 ----- 2.502 1.606 -1.783 0.112 RESID 8 (T): 1.333 ----- 1.185 1.060 -1.278 -0.227 RESID 9 (Q): 3.815 ----- 0.619 0.245 -2.883 0.123 RESID 10 (G): -0.246 ----- ----- -0.558 ----- -0.354 RESID 11 (P): ----- -0.324 2.172 0.751 -1.310 ----- RESID 12 (G): 0.497 ----- ----- 0.245 ----- 0.504 RESID 13 (S): -3.434 0.174 1.720 -1.171 -1.109 -0.304 RESID 14 (M): -0.305 -0.050 ----- 0.839 -1.231 1.310 RESID 15 (I): -0.007 -0.165 -0.896 -0.924 0.338 0.089 RESID 16 (E): 7.536 -0.231 -0.714 0.811 0.089 -0.300 RESID 17 (Q): 5.644 0.566 1.229 -0.437 2.139 0.069 RESID 18 (I): -2.712 ----- 0.505 -1.366 ----- 0.877 RESID 19 (G): ----- ----- 0.698 -1.708 ----- ----- RESID 20 (D): -0.616 -0.158 4.703 3.644 ----- -0.264 RESID 21 (S): -4.718 -0.553 ----- 2.819 -2.043 0.326 RESID 22 (E): 2.635 0.149 0.764 -0.213 1.278 -0.736 RESID 23 (F): -4.782 -0.785 0.720 3.426 1.477 -1.131 RESID 24 (D): -8.766 -0.329 3.502 4.294 -3.623 0.082 RESID 25 (N): -1.590 -0.609 1.245 3.437 -0.404 ----- RESID 26 (K): -5.569 -0.666 0.887 2.147 -2.130 -1.060 RESID 27 (V): -1.992 -0.380 2.467 3.074 ----- -0.407 RESID 28 (T): -3.527 -0.345 -0.038 0.547 -0.414 -1.544 RESID 29 (S): -0.665 0.127 -1.573 -2.179 -0.127 0.262 RESID 30 (C): 1.183 -0.355 -1.783 10.480 1.047 -1.480 RESID 31 (N): 3.670 0.897 -1.070 -4.590 0.141 0.775 RESID 32 (D): 2.323 0.609 -2.368 -3.214 2.040 -1.012 RESID 33 (N): -2.406 -0.194 -2.323 -1.420 -0.861 1.579 RESID 34 (I): 6.662 -0.284 -1.569 -2.630 -1.650 0.290 RESID 35 (L): 6.524 0.568 -4.730 -3.076 0.073 0.084 RESID 36 (I): 7.746 1.263 -1.544 -4.848 2.675 1.647 RESID 37 (L): 8.926 1.017 -1.289 -1.502 2.433 1.668 RESID 38 (V): -2.681 0.690 -1.279 -2.847 1.877 1.835 RESID 39 (D): -1.010 0.440 ----- -2.240 -1.888 0.832 RESID 40 (F): -0.453 ----- ----- ----- ----- 0.989 RESID 53 (P): ----- -0.033 ----- 2.357 -2.616 ----- RESID 54 (Q): -6.213 -0.141 5.536 2.678 ----- -0.665 RESID 55 (L): ----- -0.412 2.756 1.903 -1.386 ----- RESID 56 (E): 1.955 -0.660 3.706 4.657 -2.747 0.478 RESID 57 (K): -7.845 -0.234 3.550 1.883 -0.396 -1.250 RESID 58 (L): -3.641 -0.388 3.305 3.227 -2.375 -0.729 RESID 59 (A): -4.306 -0.726 3.147 2.103 -2.739 0.099 RESID 60 (Q): -8.534 -0.930 3.202 4.961 0.710 -1.275 RESID 61 (Q): ----- -0.368 0.617 0.739 -0.269 ----- RESID 62 (Y): -1.378 0.700 -2.487 -4.805 0.455 -0.719 RESID 63 (T): -0.782 0.218 -1.135 -1.046 0.848 -0.525 RESID 64 (E): -1.004 0.319 -1.541 -1.238 0.898 0.810 RESID 65 (N): -5.575 0.539 -4.664 -1.634 2.969 -0.159 RESID 66 (V): 1.955 1.640 -3.157 -4.561 4.852 -0.185 RESID 67 (K): 8.022 0.671 -4.992 -5.290 4.493 0.442 RESID 68 (I): 7.421 0.669 -4.988 -2.831 0.367 1.077 RESID 69 (Y): 5.769 1.395 ----- -4.513 4.347 1.387 RESID 73 (I): ----- ----- 3.627 1.365 ----- ----- RESID 74 (E): 3.160 -0.375 3.583 3.622 -3.734 0.734 RESID 75 (D): -10.420 ----- 2.059 1.410 -2.252 -2.027 RESID 76 (N): 0.045 -0.471 0.535 1.829 -0.941 -0.630 RESID 77 (Q): -0.097 -0.285 3.376 2.457 -2.959 -0.013 RESID 78 (D): 8.028 -1.168 3.976 7.024 -5.333 1.290 RESID 79 (V): 4.979 -0.840 2.417 6.170 -3.043 -0.303 RESID 80 (A): -8.583 -0.703 2.255 0.687 -2.207 1.009 RESID 81 (T): -0.993 -0.492 3.200 6.421 -0.936 -0.266 RESID 82 (Q): 0.212 -0.469 2.098 1.774 -1.134 -0.363 RESID 83 (Y): -5.432 -0.007 -0.494 -0.442 0.023 -0.491 RESID 84 (G): 2.504 ----- 2.582 2.495 ----- -0.305 RESID 85 (V): -1.206 -0.607 ----- 1.064 -4.021 0.348 RESID 90 (T): ----- 1.150 -4.194 -0.876 4.950 ----- RESID 91 (I): 10.300 1.470 -0.831 -2.451 1.645 1.841 RESID 92 (L): 5.759 1.082 -0.123 -1.620 ----- 1.275 RESID 93 (M): -2.321 1.286 -1.270 0.676 1.473 -0.109 RESID 94 (F): -3.883 1.381 -1.517 -2.415 5.577 1.705 RESID 95 (K): -2.531 ----- 0.063 -0.503 5.000 0.337 RESID 96 (N): 13.264 0.201 1.717 4.648 -0.706 2.361 RESID 97 (G): ----- ----- -0.195 1.256 ----- ----- RESID 98 (K): -4.069 0.007 0.177 -1.154 -1.466 -0.161 RESID 99 (K): 1.150 -1.488 1.293 1.408 -2.881 0.057 RESID 100 (L): 1.644 -0.139 1.980 1.839 -0.445 0.542 RESID 101 (S): -8.752 -0.312 -0.905 -0.741 0.375 -1.400 RESID 102 (Q): -3.103 0.092 -1.146 0.715 -0.987 -0.577 RESID 103 (V): 3.931 0.004 -0.758 -0.808 -0.410 0.420 RESID 104 (I): 2.018 ----- 0.297 -0.912 1.816 -0.111 RESID 105 (G): 12.311 ----- -0.646 -1.710 ----- -0.092 RESID 106 (A): -2.732 -0.336 0.505 -0.285 -3.857 0.533 RESID 107 (D): -3.969 -0.255 1.161 -2.090 -0.606 -1.203 RESID 108 (I): 3.117 -0.429 0.059 -0.555 0.061 -0.217 RESID 109 (S): 6.065 -0.369 5.264 3.469 -3.096 0.927 RESID 110 (K): 3.100 -0.663 ----- 3.017 -2.564 -0.788 RESID 111 (I): -5.907 -0.375 2.635 0.575 -2.389 -1.042 RESID 112 (I): -7.384 -0.824 1.598 5.417 -0.185 -0.050 RESID 113 (S): -8.544 -0.090 4.485 3.914 ----- -0.518 RESID 114 (E): -2.058 -0.476 4.130 3.290 -2.221 -0.647 RESID 115 (I): -2.245 -0.963 2.387 5.289 -0.225 0.602 RESID 116 (N): -8.389 -0.039 2.032 0.783 -1.362 0.193 RESID 117 (N): 0.187 0.194 -0.878 -1.678 1.052 -0.586 RESID 118 (N): -5.477 0.394 -2.896 -1.042 3.652 -0.080 RESID 119 (I): -0.332 0.534 -3.095 -2.691 1.755 -0.588 RESID 120 (N): 10.684 -0.057 ----- -0.917 2.224 -0.149 DATA CS_STAT_INFO N RMS: 5.123 ppm Count: 92 Average Difference: 0.057 +/- 5.150 ppm DATA CS_STAT_INFO HA RMS: 0.632 ppm Count: 92 Average Difference: 0.010 +/- 0.635 ppm DATA CS_STAT_INFO C RMS: 2.446 ppm Count: 89 Average Difference: -0.555 +/- 2.396 ppm DATA CS_STAT_INFO CA RMS: 2.882 ppm Count: 99 Average Difference: -0.549 +/- 2.844 ppm DATA CS_STAT_INFO CB RMS: 2.275 ppm Count: 85 Average Difference: 0.209 +/- 2.279 ppm DATA CS_STAT_INFO HN RMS: 0.858 ppm Count: 91 Average Difference: -0.066 +/- 0.860 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 110.501 -0.601 RESID 2 (G): C 174.400 174.400 172.725 1.675 RESID 2 (G): CA 45.600 45.600 44.325 1.275 RESID 2 (G): H 8.480 8.480 8.838 -0.358 RESID 3 (T): N 113.700 113.700 115.543 -1.843 RESID 3 (T): C 174.900 174.900 173.595 1.305 RESID 3 (T): CA 62.400 62.400 62.492 -0.092 RESID 3 (T): CB 70.000 70.000 69.969 0.031 RESID 3 (T): H 8.090 8.090 8.850 -0.760 RESID 4 (L): N 124.100 124.100 119.520 4.580 RESID 4 (L): C 177.600 177.600 176.093 1.507 RESID 4 (L): CA 55.700 55.700 54.214 1.486 RESID 4 (L): CB 42.300 42.300 44.126 -1.826 RESID 4 (L): H 8.400 8.400 8.688 -0.288 RESID 5 (E): N 121.600 121.600 119.514 2.086 RESID 5 (E): C 176.500 176.500 175.729 0.771 RESID 5 (E): CA 57.000 57.000 55.676 1.324 RESID 5 (E): CB 29.900 29.900 31.404 -1.504 RESID 5 (E): H 8.430 8.430 8.628 -0.198 RESID 6 (A): N 124.500 124.500 121.465 3.035 RESID 6 (A): C 177.900 177.900 176.392 1.508 RESID 6 (A): CA 52.900 52.900 51.750 1.150 RESID 6 (A): CB 19.200 19.200 20.162 -0.962 RESID 6 (A): H 8.330 8.330 8.087 0.243 RESID 7 (Q): N 119.200 119.200 116.554 2.646 RESID 7 (Q): C 176.400 176.400 175.617 0.783 RESID 7 (Q): CA 56.000 56.000 55.055 0.945 RESID 7 (Q): CB 29.200 29.200 30.542 -1.342 RESID 7 (Q): H 8.400 8.400 8.974 -0.574 RESID 8 (T): N 115.100 115.100 115.264 -0.164 RESID 8 (T): C 174.500 174.500 174.980 -0.480 RESID 8 (T): CA 62.300 62.300 62.099 0.201 RESID 8 (T): CB 70.000 70.000 69.663 0.337 RESID 8 (T): H 8.210 8.210 8.417 -0.207 RESID 9 (Q): N 122.300 122.300 118.517 3.783 RESID 9 (Q): C 176.100 176.100 176.232 -0.132 RESID 9 (Q): CA 55.900 55.900 57.611 -1.711 RESID 9 (Q): CB 29.500 29.500 29.974 -0.475 RESID 9 (Q): H 8.470 8.470 9.067 -0.597 RESID 10 (G): N 110.300 110.300 108.406 1.894 RESID 10 (G): CA 44.400 44.400 44.621 -0.221 RESID 10 (G): H 8.360 8.360 8.640 -0.280 RESID 11 (P): HA 4.440 4.440 4.594 -0.154 RESID 11 (P): C 177.800 177.800 175.866 1.934 RESID 11 (P): CA 63.300 63.300 62.574 0.726 RESID 11 (P): CB 32.000 32.000 32.423 -0.423 RESID 12 (G): N 109.600 109.600 107.534 2.066 RESID 12 (G): CA 44.900 44.900 44.718 0.182 RESID 12 (G): H 8.600 8.600 8.537 0.063 RESID 13 (S): N 114.700 114.700 115.914 -1.214 RESID 13 (S): HA 4.510 4.510 4.577 -0.067 RESID 13 (S): C 175.300 175.300 173.485 1.815 RESID 13 (S): CA 57.800 57.800 57.538 0.262 RESID 13 (S): CB 62.300 62.300 65.024 -2.724 RESID 13 (S): H 8.130 8.130 8.032 0.098 RESID 14 (M): N 124.300 124.300 119.535 4.765 RESID 14 (M): HA 4.470 4.470 4.490 -0.020 RESID 14 (M): CA 55.700 55.700 56.122 -0.422 RESID 14 (M): CB 32.700 32.700 33.030 -0.330 RESID 14 (M): H 9.430 9.430 8.388 1.042 RESID 15 (I): N 122.600 122.600 119.393 3.207 RESID 15 (I): HA 4.010 4.010 3.993 0.017 RESID 15 (I): C 175.300 175.300 174.600 0.700 RESID 15 (I): CA 60.700 60.700 61.345 -0.645 RESID 15 (I): CB 37.500 37.500 36.952 0.548 RESID 15 (I): H 8.520 8.520 8.405 0.115 RESID 16 (E): N 129.300 129.300 117.311 11.989 RESID 16 (E): HA 4.370 4.370 4.427 -0.057 RESID 16 (E): C 175.500 175.500 176.205 -0.705 RESID 16 (E): CA 56.100 56.100 56.272 -0.172 RESID 16 (E): CB 31.400 31.400 30.208 1.192 RESID 16 (E): H 8.220 8.220 7.916 0.304 RESID 17 (Q): N 124.500 124.500 123.424 1.076 RESID 17 (Q): HA 5.120 5.120 4.726 0.394 RESID 17 (Q): C 176.000 176.000 174.735 1.265 RESID 17 (Q): CA 55.200 55.200 54.663 0.536 RESID 17 (Q): CB 30.400 30.400 30.280 0.120 RESID 17 (Q): H 8.810 8.810 8.620 0.190 RESID 18 (I): N 118.700 118.700 121.017 -2.317 RESID 18 (I): C 174.400 174.400 174.219 0.181 RESID 18 (I): CA 59.600 59.600 61.131 -1.531 RESID 18 (I): H 8.840 8.840 8.364 0.476 RESID 19 (G): C 174.800 174.800 174.032 0.768 RESID 19 (G): CA 43.100 43.100 44.280 -1.180 RESID 20 (D): N 119.100 119.100 118.875 0.225 RESID 20 (D): HA 4.590 4.590 4.632 -0.042 RESID 20 (D): C 179.900 179.900 174.039 5.861 RESID 20 (D): CA 58.000 58.000 53.995 4.005 RESID 20 (D): H 8.090 8.090 8.570 -0.480 RESID 21 (S): N 112.000 112.000 118.967 -6.967 RESID 21 (S): HA 4.320 4.320 4.637 -0.317 RESID 21 (S): CA 60.700 60.700 58.052 2.648 RESID 21 (S): CB 62.500 62.500 64.449 -1.949 RESID 21 (S): H 8.750 8.750 8.089 0.661 RESID 22 (E): N 119.000 119.000 121.307 -2.307 RESID 22 (E): HA 4.580 4.580 4.183 0.397 RESID 22 (E): C 176.000 176.000 177.417 -1.417 RESID 22 (E): CA 56.200 56.200 57.988 -1.788 RESID 22 (E): CB 31.600 31.600 29.905 1.695 RESID 22 (E): H 7.660 7.660 8.407 -0.747 RESID 23 (F): N 120.900 120.900 121.176 -0.276 RESID 23 (F): HA 3.570 3.570 4.536 -0.966 RESID 23 (F): C 176.500 176.500 175.540 0.960 RESID 23 (F): CA 63.100 63.100 58.270 4.830 RESID 23 (F): CB 40.700 40.700 39.275 1.425 RESID 23 (F): H 7.490 7.490 7.505 -0.015 RESID 24 (D): N 118.500 118.500 126.719 -8.219 RESID 24 (D): HA 4.630 4.630 5.036 -0.406 RESID 24 (D): C 178.400 178.400 174.913 3.487 RESID 24 (D): CA 56.700 56.700 52.086 4.614 RESID 24 (D): CB 40.200 40.200 43.648 -3.448 RESID 24 (D): H 8.900 8.900 8.662 0.238 RESID 25 (N): N 117.200 117.200 118.145 -0.945 RESID 25 (N): HA 4.200 4.200 5.199 -0.999 RESID 25 (N): C 176.400 176.400 175.090 1.310 RESID 25 (N): CA 56.000 56.000 53.109 2.891 RESID 25 (N): CB 39.000 39.000 40.073 -1.073 RESID 26 (K): N 112.800 112.800 114.252 -1.452 RESID 26 (K): HA 4.000 4.000 4.778 -0.778 RESID 26 (K): C 175.500 175.500 174.851 0.649 RESID 26 (K): CA 56.300 56.300 54.698 1.602 RESID 26 (K): CB 33.000 33.000 35.580 -2.580 RESID 26 (K): H 7.730 7.730 8.346 -0.616 RESID 27 (V): N 114.500 114.500 116.435 -1.935 RESID 27 (V): HA 4.040 4.040 4.298 -0.258 RESID 27 (V): C 177.900 177.900 174.931 2.969 RESID 27 (V): CA 63.700 63.700 61.075 2.624 RESID 27 (V): H 7.680 7.680 8.117 -0.437 RESID 28 (T): N 110.000 110.000 113.458 -3.458 RESID 28 (T): HA 3.710 3.710 4.160 -0.450 RESID 28 (T): C 175.800 175.800 176.595 -0.795 RESID 28 (T): CA 65.200 65.200 65.109 0.091 RESID 28 (T): CB 68.100 68.100 69.099 -0.999 RESID 28 (T): H 7.010 7.010 8.529 -1.519 RESID 29 (S): N 113.600 113.600 112.884 0.716 RESID 29 (S): HA 4.480 4.480 4.358 0.122 RESID 29 (S): C 174.200 174.200 175.302 -1.102 RESID 29 (S): CA 58.500 58.500 60.541 -2.041 RESID 29 (S): CB 63.300 63.300 63.432 -0.132 RESID 29 (S): H 8.350 8.350 8.093 0.257 RESID 30 (C): N 120.000 120.000 118.890 1.110 RESID 30 (C): HA 4.120 4.120 4.491 -0.371 RESID 30 (C): C 174.200 174.200 175.935 -1.735 RESID 30 (C): CA 69.700 69.700 59.300 10.400 RESID 30 (C): CB 27.800 27.800 26.798 1.002 RESID 30 (C): H 6.810 6.810 8.196 -1.386 RESID 31 (N): N 124.300 124.300 120.569 3.731 RESID 31 (N): HA 5.110 5.110 4.208 0.902 RESID 31 (N): C 174.900 174.900 176.073 -1.173 RESID 31 (N): CA 52.400 52.400 56.905 -4.505 RESID 31 (N): CB 38.500 38.500 38.382 0.118 RESID 31 (N): H 8.760 8.760 8.155 0.605 RESID 32 (D): N 119.000 119.000 116.685 2.315 RESID 32 (D): HA 4.560 4.560 3.964 0.596 RESID 32 (D): C 176.600 176.600 178.856 -2.256 RESID 32 (D): CA 53.500 53.500 56.647 -3.147 RESID 32 (D): CB 42.000 42.000 39.653 2.347 RESID 32 (D): H 7.720 7.720 8.756 -1.036 RESID 33 (N): N 115.400 115.400 118.486 -3.086 RESID 33 (N): HA 4.170 4.170 4.392 -0.222 RESID 33 (N): C 173.700 173.700 175.950 -2.250 RESID 33 (N): CA 54.300 54.300 55.778 -1.478 RESID 33 (N): CB 37.800 37.800 38.715 -0.915 RESID 33 (N): H 9.750 9.750 8.114 1.636 RESID 34 (I): N 120.700 120.700 113.807 6.893 RESID 34 (I): HA 4.020 4.020 4.296 -0.276 RESID 34 (I): C 175.500 175.500 176.937 -1.437 RESID 34 (I): CA 59.400 59.400 61.977 -2.577 RESID 34 (I): CB 37.500 37.500 39.236 -1.736 RESID 34 (I): H 7.850 7.850 7.611 0.239 RESID 35 (L): N 128.400 128.400 121.729 6.671 RESID 35 (L): HA 4.670 4.670 4.118 0.552 RESID 35 (L): C 173.700 173.700 178.477 -4.777 RESID 35 (L): CA 54.900 54.900 57.819 -2.919 RESID 35 (L): CB 42.400 42.400 42.373 0.027 RESID 35 (L): H 8.100 8.100 7.936 0.164 RESID 36 (I): N 128.800 128.800 121.088 7.712 RESID 36 (I): HA 5.050 5.050 3.865 1.185 RESID 36 (I): C 175.800 175.800 177.515 -1.715 RESID 36 (I): CA 59.800 59.800 64.531 -4.731 RESID 36 (I): CB 39.900 39.900 37.327 2.573 RESID 36 (I): H 9.320 9.320 7.717 1.603 RESID 37 (L): N 129.600 129.600 120.783 8.817 RESID 37 (L): HA 5.270 5.270 4.244 1.026 RESID 37 (L): C 175.500 175.500 176.784 -1.284 RESID 37 (L): CA 54.000 54.000 56.031 -2.031 RESID 37 (L): CB 44.800 44.800 42.372 2.428 RESID 37 (L): H 9.400 9.400 7.736 1.664 RESID 38 (V): N 120.100 120.100 123.060 -2.960 RESID 38 (V): HA 4.590 4.590 3.936 0.654 RESID 38 (V): C 174.000 174.000 175.289 -1.289 RESID 38 (V): CA 61.100 61.100 64.053 -2.953 RESID 38 (V): CB 33.500 33.500 30.562 2.938 RESID 38 (V): H 9.440 9.440 7.542 1.898 RESID 39 (D): N 125.600 125.600 125.970 -0.370 RESID 39 (D): HA 5.170 5.170 4.782 0.388 RESID 39 (D): CA 51.900 51.900 53.930 -2.030 RESID 39 (D): CB 38.800 38.800 41.242 -2.442 RESID 39 (D): H 9.240 9.240 8.492 0.748 RESID 40 (F): N 119.600 119.600 118.994 0.606 RESID 40 (F): H 8.860 8.860 7.915 0.945 RESID 53 (P): HA 4.410 4.410 4.247 0.163 RESID 53 (P): CA 65.500 65.500 64.263 1.237 RESID 53 (P): CB 30.800 30.800 31.965 -1.165 RESID 54 (Q): N 115.300 115.300 118.746 -3.446 RESID 54 (Q): HA 4.200 4.200 4.177 0.023 RESID 54 (Q): C 179.400 179.400 174.275 5.125 RESID 54 (Q): CA 58.000 58.000 55.531 2.469 RESID 54 (Q): H 7.080 7.080 7.840 -0.760 RESID 55 (L): HA 3.990 3.990 4.421 -0.431 RESID 55 (L): C 178.700 178.700 177.258 1.442 RESID 55 (L): CA 57.300 57.300 56.429 0.871 RESID 55 (L): CB 41.300 41.300 42.744 -1.444 RESID 56 (E): N 118.900 118.900 115.734 3.166 RESID 56 (E): HA 3.840 3.840 4.469 -0.629 RESID 56 (E): C 179.100 179.100 174.977 4.123 RESID 56 (E): CA 59.500 59.500 56.045 3.455 RESID 56 (E): CB 29.000 29.000 31.411 -2.411 RESID 56 (E): H 8.150 8.150 7.701 0.449 RESID 57 (K): N 117.000 117.000 119.798 -2.798 RESID 57 (K): HA 4.070 4.070 4.435 -0.365 RESID 57 (K): C 179.800 179.800 174.553 5.247 RESID 57 (K): CA 59.000 59.000 57.083 1.917 RESID 57 (K): CB 31.900 31.900 33.712 -1.812 RESID 57 (K): H 7.160 7.160 7.961 -0.801 RESID 58 (L): N 119.900 119.900 126.790 -6.890 RESID 58 (L): HA 4.200 4.200 4.571 -0.371 RESID 58 (L): C 178.700 178.700 175.868 2.832 RESID 58 (L): CA 57.700 57.700 55.023 2.676 RESID 58 (L): CB 41.700 41.700 42.676 -0.976 RESID 58 (L): H 7.650 7.650 8.543 -0.893 RESID 59 (A): N 120.700 120.700 122.846 -2.146 RESID 59 (A): HA 3.860 3.860 4.805 -0.945 RESID 59 (A): C 180.000 180.000 177.077 2.923 RESID 59 (A): CA 54.600 54.600 51.524 3.076 RESID 59 (A): CB 18.000 18.000 18.658 -0.658 RESID 59 (A): H 8.440 8.440 8.190 0.250 RESID 60 (Q): N 113.100 113.100 117.590 -4.490 RESID 60 (Q): HA 4.060 4.060 4.091 -0.031 RESID 60 (Q): C 177.800 177.800 174.876 2.924 RESID 60 (Q): CA 57.500 57.500 56.229 1.271 RESID 60 (Q): CB 28.800 28.800 26.820 1.980 RESID 60 (Q): H 7.340 7.340 7.998 -0.658 RESID 61 (Q): HA 4.030 4.030 4.151 -0.121 RESID 61 (Q): C 177.300 177.300 176.723 0.577 RESID 61 (Q): CA 57.800 57.800 57.254 0.546 RESID 61 (Q): CB 29.000 29.000 29.106 -0.106 RESID 62 (Y): N 117.300 117.300 118.798 -1.498 RESID 62 (Y): HA 4.980 4.980 4.288 0.692 RESID 62 (Y): C 175.800 175.800 178.345 -2.545 RESID 62 (Y): CA 57.100 57.100 61.421 -4.321 RESID 62 (Y): CB 37.900 37.900 37.742 0.158 RESID 62 (Y): H 7.950 7.950 8.720 -0.770 RESID 63 (T): N 111.900 111.900 112.355 -0.455 RESID 63 (T): HA 4.190 4.190 4.069 0.121 RESID 63 (T): C 175.700 175.700 176.998 -1.298 RESID 63 (T): CA 64.600 64.600 65.561 -0.962 RESID 63 (T): CB 69.200 69.200 67.893 1.307 RESID 63 (T): H 7.110 7.110 7.601 -0.491 RESID 64 (E): N 117.500 117.500 118.256 -0.756 RESID 64 (E): HA 4.300 4.300 4.026 0.274 RESID 64 (E): C 177.400 177.400 179.137 -1.737 RESID 64 (E): CA 58.000 58.000 59.215 -1.216 RESID 64 (E): CB 30.100 30.100 29.224 0.876 RESID 64 (E): H 8.610 8.610 7.891 0.719 RESID 65 (N): N 113.300 113.300 119.360 -6.060 RESID 65 (N): HA 4.990 4.990 4.484 0.506 RESID 65 (N): C 173.600 173.600 177.921 -4.321 RESID 65 (N): CA 54.000 54.000 55.693 -1.693 RESID 65 (N): CB 41.100 41.100 38.188 2.912 RESID 65 (N): H 8.050 8.050 8.295 -0.245 RESID 66 (V): N 119.200 119.200 117.425 1.775 RESID 66 (V): HA 5.540 5.540 3.992 1.548 RESID 66 (V): C 174.900 174.900 177.930 -3.030 RESID 66 (V): CA 59.900 59.900 64.176 -4.276 RESID 66 (V): CB 35.700 35.700 31.096 4.604 RESID 66 (V): H 7.890 7.890 8.026 -0.136 RESID 67 (K): N 127.600 127.600 119.727 7.873 RESID 67 (K): HA 4.560 4.560 3.880 0.680 RESID 67 (K): C 173.600 173.600 178.420 -4.820 RESID 67 (K): CA 54.100 54.100 59.542 -5.442 RESID 67 (K): CB 36.200 36.200 31.750 4.450 RESID 67 (K): H 8.700 8.700 8.297 0.403 RESID 68 (I): N 123.200 123.200 116.270 6.930 RESID 68 (I): HA 4.580 4.580 3.880 0.700 RESID 68 (I): C 173.900 173.900 179.190 -5.290 RESID 68 (I): CA 60.500 60.500 63.680 -3.180 RESID 68 (I): CB 38.500 38.500 37.967 0.533 RESID 68 (I): H 8.770 8.770 7.570 1.200 RESID 69 (Y): N 124.400 124.400 118.131 6.269 RESID 69 (Y): HA 5.660 5.660 4.252 1.408 RESID 69 (Y): CA 55.600 55.600 60.086 -4.486 RESID 69 (Y): CB 43.400 43.400 38.657 4.743 RESID 69 (Y): H 9.060 9.060 7.476 1.584 RESID 73 (I): C 177.400 177.400 174.147 3.253 RESID 73 (I): CA 62.600 62.600 60.920 1.680 RESID 74 (E): N 121.800 121.800 120.007 1.793 RESID 74 (E): HA 4.280 4.280 4.886 -0.606 RESID 74 (E): C 177.800 177.800 174.766 3.034 RESID 74 (E): CA 58.900 58.900 54.866 4.034 RESID 74 (E): CB 29.700 29.700 32.851 -3.151 RESID 74 (E): H 8.560 8.560 7.870 0.690 RESID 75 (D): N 114.200 114.200 124.173 -9.973 RESID 75 (D): C 175.800 175.800 174.103 1.697 RESID 75 (D): CA 54.000 54.000 51.447 2.553 RESID 75 (D): CB 42.800 42.800 45.376 -2.576 RESID 75 (D): H 6.840 6.840 8.949 -2.109 RESID 76 (N): N 118.400 118.400 118.161 0.239 RESID 76 (N): HA 5.020 5.020 5.364 -0.344 RESID 76 (N): C 174.000 174.000 173.429 0.571 RESID 76 (N): CA 53.700 53.700 52.220 1.480 RESID 76 (N): CB 41.600 41.600 42.068 -0.468 RESID 76 (N): H 7.600 7.600 8.227 -0.627 RESID 77 (Q): N 122.000 122.000 124.877 -2.877 RESID 77 (Q): HA 4.740 4.740 5.014 -0.274 RESID 77 (Q): C 177.800 177.800 174.165 3.635 RESID 77 (Q): CA 56.400 56.400 53.653 2.747 RESID 77 (Q): CB 30.600 30.600 33.445 -2.845 RESID 77 (Q): H 9.040 9.040 8.846 0.194 RESID 78 (D): N 125.900 125.900 117.176 8.724 RESID 78 (D): HA 4.410 4.410 5.802 -1.392 RESID 78 (D): C 178.900 178.900 174.637 4.263 RESID 78 (D): CA 58.700 58.700 51.324 7.376 RESID 78 (D): CB 40.000 40.000 44.606 -4.606 RESID 78 (D): H 10.210 10.210 9.103 1.107 RESID 79 (V): N 123.800 123.800 116.603 7.197 RESID 79 (V): HA 3.490 3.490 4.483 -0.993 RESID 79 (V): C 178.400 178.400 176.286 2.114 RESID 79 (V): CA 66.500 66.500 59.890 6.610 RESID 79 (V): CB 30.500 30.500 33.015 -2.515 RESID 79 (V): H 8.130 8.130 8.542 -0.412 RESID 80 (A): N 121.800 121.800 125.208 -3.408 RESID 80 (A): HA 3.510 3.510 4.644 -1.134 RESID 80 (A): C 179.600 179.600 177.652 1.948 RESID 80 (A): CA 54.900 54.900 52.952 1.948 RESID 80 (A): CB 17.300 17.300 20.446 -3.146 RESID 80 (A): H 9.250 9.250 8.201 1.049 RESID 81 (T): N 113.200 113.200 114.369 -1.169 RESID 81 (T): HA 3.960 3.960 4.185 -0.225 RESID 81 (T): C 177.700 177.700 174.094 3.606 RESID 81 (T): CA 66.400 66.400 62.012 4.388 RESID 81 (T): CB 68.500 68.500 69.578 -1.078 RESID 81 (T): H 7.990 7.990 8.080 -0.090 RESID 82 (Q): N 123.800 123.800 122.071 1.729 RESID 82 (Q): HA 3.850 3.850 2.670 1.180 RESID 82 (Q): C 177.900 177.900 175.533 2.367 RESID 82 (Q): CA 58.900 58.900 57.820 1.080 RESID 82 (Q): CB 28.000 28.000 28.808 -0.808 RESID 82 (Q): H 8.170 8.170 8.261 -0.091 RESID 83 (Y): N 112.900 112.900 114.386 -1.486 RESID 83 (Y): HA 4.430 4.430 4.398 0.032 RESID 83 (Y): C 175.300 175.300 176.398 -1.098 RESID 83 (Y): CA 59.000 59.000 58.724 0.276 RESID 83 (Y): CB 38.500 38.500 38.869 -0.369 RESID 83 (Y): H 7.780 7.780 7.724 0.056 RESID 84 (G): N 110.200 110.200 109.531 0.669 RESID 84 (G): C 175.300 175.300 173.137 2.163 RESID 84 (G): CA 47.100 47.100 45.377 1.723 RESID 84 (G): H 7.670 7.670 8.228 -0.558 RESID 85 (V): N 121.300 121.300 119.539 1.761 RESID 85 (V): HA 3.870 3.870 4.335 -0.465 RESID 85 (V): CA 63.000 63.000 61.125 1.875 RESID 85 (V): CB 30.500 30.500 33.101 -2.601 RESID 85 (V): H 8.500 8.500 7.851 0.649 RESID 90 (T): HA 5.170 5.170 4.022 1.148 RESID 90 (T): C 172.300 172.300 176.611 -4.311 RESID 90 (T): CA 63.500 63.500 64.621 -1.121 RESID 90 (T): CB 73.300 73.300 68.527 4.773 RESID 91 (I): N 126.600 126.600 116.762 9.838 RESID 91 (I): HA 5.590 5.590 3.978 1.612 RESID 91 (I): C 175.900 175.900 176.472 -0.572 RESID 91 (I): CA 58.400 58.400 61.902 -3.502 RESID 91 (I): CB 40.000 40.000 38.205 1.796 RESID 91 (I): H 9.340 9.340 7.671 1.669 RESID 92 (L): N 125.700 125.700 118.213 7.487 RESID 92 (L): HA 5.120 5.120 4.097 1.023 RESID 92 (L): C 176.100 176.100 176.308 -0.208 RESID 92 (L): CA 53.100 53.100 54.601 -1.501 RESID 92 (L): H 9.120 9.120 7.527 1.593 RESID 93 (M): N 117.700 117.700 118.969 -1.269 RESID 93 (M): HA 5.860 5.860 4.758 1.102 RESID 93 (M): C 174.400 174.400 174.624 -0.224 RESID 93 (M): CA 54.400 54.400 54.874 -0.474 RESID 93 (M): CB 34.100 34.100 32.446 1.654 RESID 93 (M): H 8.080 8.080 8.480 -0.400 RESID 94 (F): N 123.300 123.300 125.690 -2.390 RESID 94 (F): HA 5.570 5.570 4.679 0.891 RESID 94 (F): C 174.800 174.800 176.955 -2.155 RESID 94 (F): CA 55.900 55.900 58.763 -2.863 RESID 94 (F): CB 44.800 44.800 39.661 5.139 RESID 94 (F): H 9.990 9.990 8.478 1.512 RESID 95 (K): N 117.100 117.100 122.340 -5.240 RESID 95 (K): C 176.500 176.500 175.353 1.147 RESID 95 (K): CA 57.500 57.500 55.938 1.562 RESID 95 (K): CB 37.200 37.200 30.820 6.380 RESID 95 (K): H 8.630 8.630 8.531 0.099 RESID 96 (N): N 130.400 130.400 118.004 12.396 RESID 96 (N): HA 4.820 4.820 4.769 0.051 RESID 96 (N): C 175.900 175.900 172.216 3.684 RESID 96 (N): CA 54.500 54.500 50.786 3.714 RESID 96 (N): CB 36.900 36.900 41.895 -4.995 RESID 96 (N): H 10.190 10.190 7.560 2.630 RESID 97 (G): C 173.700 173.700 172.883 0.817 RESID 97 (G): CA 46.000 46.000 44.077 1.923 RESID 98 (K): N 120.300 120.300 121.830 -1.530 RESID 98 (K): HA 4.740 4.740 4.605 0.135 RESID 98 (K): C 175.500 175.500 174.580 0.920 RESID 98 (K): CA 54.700 54.700 55.845 -1.145 RESID 98 (K): CB 34.200 34.200 36.506 -2.306 RESID 98 (K): H 7.840 7.840 7.766 0.074 RESID 99 (K): N 124.900 124.900 121.097 3.803 RESID 99 (K): HA 3.610 3.610 5.246 -1.636 RESID 99 (K): C 176.300 176.300 174.791 1.509 RESID 99 (K): CA 56.600 56.600 55.001 1.599 RESID 99 (K): CB 31.500 31.500 36.355 -4.856 RESID 99 (K): H 8.880 8.880 8.844 0.036 RESID 100 (L): N 128.800 128.800 124.677 4.123 RESID 100 (L): HA 4.440 4.440 4.759 -0.319 RESID 100 (L): C 177.400 177.400 175.774 1.626 RESID 100 (L): CA 55.300 55.300 54.041 1.258 RESID 100 (L): CB 44.100 44.100 44.983 -0.883 RESID 100 (L): H 9.320 9.320 8.712 0.608 RESID 101 (S): N 109.000 109.000 117.267 -8.267 RESID 101 (S): HA 4.550 4.550 5.145 -0.595 RESID 101 (S): C 172.400 172.400 173.324 -0.924 RESID 101 (S): CA 57.200 57.200 57.907 -0.707 RESID 101 (S): CB 64.400 64.400 64.049 0.351 RESID 101 (S): H 7.260 7.260 8.652 -1.392 RESID 102 (Q): N 119.900 119.900 123.984 -4.084 RESID 102 (Q): HA 5.220 5.220 5.521 -0.301 RESID 102 (Q): C 173.800 173.800 174.844 -1.044 RESID 102 (Q): CA 54.400 54.400 54.068 0.332 RESID 102 (Q): CB 31.800 31.800 32.719 -0.919 RESID 102 (Q): H 8.230 8.230 9.220 -0.990 RESID 103 (V): N 123.800 123.800 122.100 1.700 RESID 103 (V): HA 4.330 4.330 4.520 -0.190 RESID 103 (V): C 174.600 174.600 175.537 -0.937 RESID 103 (V): CA 61.700 61.700 62.066 -0.366 RESID 103 (V): CB 34.600 34.600 35.136 -0.536 RESID 103 (V): H 9.310 9.310 9.101 0.209 RESID 104 (I): N 129.400 129.400 127.516 1.884 RESID 104 (I): C 176.400 176.400 175.814 0.586 RESID 104 (I): CA 61.500 61.500 62.667 -1.167 RESID 104 (I): CB 38.700 38.700 37.214 1.486 RESID 104 (I): H 8.970 8.970 9.111 -0.141 RESID 105 (G): N 115.400 115.400 102.439 12.961 RESID 105 (G): C 172.700 172.700 173.712 -1.012 RESID 105 (G): CA 43.700 43.700 45.203 -1.503 RESID 105 (G): H 8.500 8.500 8.768 -0.268 RESID 106 (A): N 120.200 120.200 120.837 -0.637 RESID 106 (A): HA 4.380 4.380 4.615 -0.235 RESID 106 (A): C 176.300 176.300 175.859 0.441 RESID 106 (A): CA 50.500 50.500 50.082 0.418 RESID 106 (A): CB 18.400 18.400 22.713 -4.313 RESID 106 (A): H 8.360 8.360 7.752 0.608 RESID 107 (D): N 121.100 121.100 122.212 -1.112 RESID 107 (D): HA 4.770 4.770 5.025 -0.255 RESID 107 (D): C 176.600 176.600 176.021 0.579 RESID 107 (D): CA 52.600 52.600 53.934 -1.334 RESID 107 (D): CB 40.600 40.600 41.410 -0.810 RESID 107 (D): H 7.610 7.610 8.550 -0.940 RESID 108 (I): N 125.700 125.700 123.262 2.438 RESID 108 (I): HA 4.010 4.010 4.365 -0.355 RESID 108 (I): C 176.400 176.400 175.468 0.932 RESID 108 (I): CA 60.700 60.700 61.154 -0.454 RESID 108 (I): CB 38.300 38.300 39.009 -0.709 RESID 108 (I): H 8.550 8.550 8.467 0.083 RESID 109 (S): N 117.700 117.700 110.882 6.818 RESID 109 (S): HA 4.180 4.180 4.583 -0.403 RESID 109 (S): C 177.300 177.300 171.727 5.573 RESID 109 (S): CA 61.700 61.700 57.831 3.869 RESID 109 (S): CB 62.100 62.100 65.048 -2.948 RESID 109 (S): H 8.330 8.330 7.491 0.839 RESID 110 (K): N 123.200 123.200 120.352 2.848 RESID 110 (K): HA 4.220 4.220 4.890 -0.670 RESID 110 (K): CA 58.100 58.100 55.131 2.969 RESID 110 (K): CB 32.300 32.300 34.390 -2.090 RESID 110 (K): H 7.480 7.480 8.381 -0.901 RESID 111 (I): N 119.300 119.300 125.841 -6.541 RESID 111 (I): HA 4.030 4.030 4.160 -0.130 RESID 111 (I): C 177.200 177.200 174.726 2.474 RESID 111 (I): CA 61.100 61.100 61.530 -0.430 RESID 111 (I): CB 37.800 37.800 39.213 -1.413 RESID 111 (I): H 7.640 7.640 8.094 -0.454 RESID 112 (I): N 118.700 118.700 126.188 -7.488 RESID 112 (I): HA 3.430 3.430 4.353 -0.923 RESID 112 (I): C 177.700 177.700 176.074 1.626 RESID 112 (I): CA 66.100 66.100 60.696 5.404 RESID 112 (I): CB 38.500 38.500 38.596 -0.096 RESID 112 (I): H 8.410 8.410 8.403 0.007 RESID 113 (S): N 113.800 113.800 122.270 -8.470 RESID 113 (S): HA 4.200 4.200 4.342 -0.142 RESID 113 (S): C 177.200 177.200 172.781 4.419 RESID 113 (S): CA 62.000 62.000 57.573 4.427 RESID 113 (S): H 7.920 7.920 8.497 -0.577 RESID 114 (E): N 119.400 119.400 121.992 -2.592 RESID 114 (E): HA 4.150 4.150 4.601 -0.451 RESID 114 (E): C 179.900 179.900 174.980 4.920 RESID 114 (E): CA 58.500 58.500 55.873 2.627 RESID 114 (E): CB 27.300 27.300 30.355 -3.055 RESID 114 (E): H 8.010 8.010 8.478 -0.468 RESID 115 (I): N 121.700 121.700 125.049 -3.349 RESID 115 (I): HA 3.380 3.380 4.363 -0.983 RESID 115 (I): C 178.100 178.100 175.624 2.476 RESID 115 (I): CA 66.000 66.000 60.928 5.072 RESID 115 (I): CB 37.700 37.700 39.794 -2.094 RESID 115 (I): H 8.370 8.370 8.250 0.120 RESID 116 (N): N 116.100 116.100 123.774 -7.674 RESID 116 (N): HA 4.330 4.330 4.343 -0.013 RESID 116 (N): C 177.900 177.900 176.058 1.842 RESID 116 (N): CA 55.900 55.900 54.928 0.972 RESID 116 (N): CB 37.600 37.600 39.062 -1.462 RESID 116 (N): H 8.230 8.230 8.570 -0.340 RESID 117 (N): N 115.400 115.400 116.869 -1.469 RESID 117 (N): HA 4.630 4.630 4.416 0.214 RESID 117 (N): C 176.200 176.200 177.242 -1.042 RESID 117 (N): CA 54.300 54.300 56.361 -2.061 RESID 117 (N): CB 39.100 39.100 37.996 1.103 RESID 117 (N): H 7.930 7.930 8.259 -0.329 RESID 118 (N): N 115.400 115.400 121.102 -5.702 RESID 118 (N): HA 5.010 5.010 4.645 0.365 RESID 118 (N): C 174.400 174.400 177.024 -2.624 RESID 118 (N): CA 54.200 54.200 55.075 -0.875 RESID 118 (N): CB 42.200 42.200 38.534 3.666 RESID 118 (N): H 7.710 7.710 8.001 -0.291 RESID 119 (I): N 117.300 117.300 117.703 -0.403 RESID 119 (I): HA 4.320 4.320 3.783 0.537 RESID 119 (I): C 174.900 174.900 177.984 -3.084 RESID 119 (I): CA 62.200 62.200 64.985 -2.785 RESID 119 (I): CB 39.200 39.200 37.427 1.773 RESID 119 (I): H 7.520 7.520 8.129 -0.609 RESID 120 (N): N 124.900 124.900 114.401 10.499 RESID 120 (N): HA 4.510 4.510 4.570 -0.060 RESID 120 (N): CA 55.000 55.000 55.902 -0.902 RESID 120 (N): CB 40.200 40.200 37.732 2.468 RESID 120 (N): H 7.960 7.960 8.200 -0.240 N HA C CA CB H RESID 3 (T): -1.843 ----- 1.305 -0.092 0.031 -0.760 RESID 4 (L): 4.580 ----- 1.507 1.486 -1.826 -0.288 RESID 5 (E): 2.086 ----- 0.771 1.324 -1.504 -0.198 RESID 6 (A): 3.035 ----- 1.508 1.150 -0.962 0.243 RESID 7 (Q): 2.646 ----- 0.783 0.945 -1.342 -0.574 RESID 8 (T): -0.164 ----- -0.480 0.201 0.337 -0.207 RESID 9 (Q): 3.783 ----- -0.132 -1.711 -0.475 -0.597 RESID 10 (G): 1.894 ----- ----- -0.221 ----- -0.280 RESID 11 (P): ----- -0.154 1.934 0.726 -0.423 ----- RESID 12 (G): 2.066 ----- ----- 0.182 ----- 0.063 RESID 13 (S): -1.214 -0.067 1.815 0.262 -2.724 0.098 RESID 14 (M): 4.765 -0.020 ----- -0.422 -0.330 1.042 RESID 15 (I): 3.207 0.017 0.700 -0.645 0.548 0.115 RESID 16 (E): 11.989 -0.057 -0.705 -0.172 1.192 0.304 RESID 17 (Q): 1.076 0.394 1.265 0.536 0.120 0.190 RESID 18 (I): -2.317 ----- 0.181 -1.531 ----- 0.476 RESID 19 (G): ----- ----- 0.768 -1.180 ----- ----- RESID 20 (D): 0.225 -0.042 5.861 4.005 ----- -0.480 RESID 21 (S): -6.967 -0.317 ----- 2.648 -1.949 0.661 RESID 22 (E): -2.307 0.397 -1.417 -1.788 1.695 -0.747 RESID 23 (F): -0.276 -0.966 0.960 4.830 1.425 -0.015 RESID 24 (D): -8.219 -0.406 3.487 4.614 -3.448 0.238 RESID 25 (N): -0.945 -0.999 1.310 2.891 -1.073 ----- RESID 26 (K): -1.452 -0.778 0.649 1.602 -2.580 -0.616 RESID 27 (V): -1.935 -0.258 2.969 2.624 ----- -0.437 RESID 28 (T): -3.458 -0.450 -0.795 0.091 -0.999 -1.519 RESID 29 (S): 0.716 0.122 -1.102 -2.041 -0.132 0.257 RESID 30 (C): 1.110 -0.371 -1.735 10.400 1.002 -1.386 RESID 31 (N): 3.731 0.902 -1.173 -4.505 0.118 0.605 RESID 32 (D): 2.315 0.596 -2.256 -3.147 2.347 -1.036 RESID 33 (N): -3.086 -0.222 -2.250 -1.478 -0.915 1.636 RESID 34 (I): 6.893 -0.276 -1.437 -2.577 -1.736 0.239 RESID 35 (L): 6.671 0.552 -4.777 -2.919 0.027 0.164 RESID 36 (I): 7.712 1.185 -1.715 -4.731 2.573 1.603 RESID 37 (L): 8.817 1.026 -1.284 -2.031 2.428 1.664 RESID 38 (V): -2.960 0.654 -1.289 -2.953 2.938 1.898 RESID 39 (D): -0.370 0.388 ----- -2.030 -2.442 0.748 RESID 40 (F): 0.606 ----- ----- ----- ----- 0.945 RESID 53 (P): ----- 0.163 ----- 1.237 -1.165 ----- RESID 54 (Q): -3.446 0.023 5.125 2.469 ----- -0.760 RESID 55 (L): ----- -0.431 1.442 0.871 -1.444 ----- RESID 56 (E): 3.166 -0.629 4.123 3.455 -2.411 0.449 RESID 57 (K): -2.798 -0.365 5.247 1.917 -1.812 -0.801 RESID 58 (L): -6.890 -0.371 2.832 2.676 -0.976 -0.893 RESID 59 (A): -2.146 -0.945 2.923 3.076 -0.658 0.250 RESID 60 (Q): -4.490 -0.031 2.924 1.271 1.980 -0.658 RESID 61 (Q): ----- -0.121 0.577 0.546 -0.106 ----- RESID 62 (Y): -1.498 0.692 -2.545 -4.321 0.158 -0.770 RESID 63 (T): -0.455 0.121 -1.298 -0.962 1.307 -0.491 RESID 64 (E): -0.756 0.274 -1.737 -1.216 0.876 0.719 RESID 65 (N): -6.060 0.506 -4.321 -1.693 2.912 -0.245 RESID 66 (V): 1.775 1.548 -3.030 -4.276 4.604 -0.136 RESID 67 (K): 7.873 0.680 -4.820 -5.442 4.450 0.403 RESID 68 (I): 6.930 0.700 -5.290 -3.180 0.533 1.200 RESID 69 (Y): 6.269 1.408 ----- -4.486 4.743 1.584 RESID 73 (I): ----- ----- 3.253 1.680 ----- ----- RESID 74 (E): 1.793 -0.606 3.034 4.034 -3.151 0.690 RESID 75 (D): -9.973 ----- 1.697 2.553 -2.576 -2.109 RESID 76 (N): 0.239 -0.344 0.571 1.480 -0.468 -0.627 RESID 77 (Q): -2.877 -0.274 3.635 2.747 -2.845 0.194 RESID 78 (D): 8.724 -1.392 4.263 7.376 -4.606 1.107 RESID 79 (V): 7.197 -0.993 2.114 6.610 -2.515 -0.412 RESID 80 (A): -3.408 -1.134 1.948 1.948 -3.146 1.049 RESID 81 (T): -1.169 -0.225 3.606 4.388 -1.078 -0.090 RESID 82 (Q): 1.729 1.180 2.367 1.080 -0.808 -0.091 RESID 83 (Y): -1.486 0.032 -1.098 0.276 -0.369 0.056 RESID 84 (G): 0.669 ----- 2.163 1.723 ----- -0.558 RESID 85 (V): 1.761 -0.465 ----- 1.875 -2.601 0.649 RESID 90 (T): ----- 1.148 -4.311 -1.121 4.773 ----- RESID 91 (I): 9.838 1.612 -0.572 -3.502 1.796 1.669 RESID 92 (L): 7.487 1.023 -0.208 -1.501 ----- 1.593 RESID 93 (M): -1.269 1.102 -0.224 -0.474 1.654 -0.400 RESID 94 (F): -2.390 0.891 -2.155 -2.863 5.139 1.512 RESID 95 (K): -5.240 ----- 1.147 1.562 6.380 0.099 RESID 96 (N): 12.396 0.051 3.684 3.714 -4.995 2.630 RESID 97 (G): ----- ----- 0.817 1.923 ----- ----- RESID 98 (K): -1.530 0.135 0.920 -1.145 -2.306 0.074 RESID 99 (K): 3.803 -1.636 1.509 1.599 -4.856 0.036 RESID 100 (L): 4.123 -0.319 1.626 1.258 -0.883 0.608 RESID 101 (S): -8.267 -0.595 -0.924 -0.707 0.351 -1.392 RESID 102 (Q): -4.084 -0.301 -1.044 0.332 -0.919 -0.990 RESID 103 (V): 1.700 -0.190 -0.937 -0.366 -0.536 0.209 RESID 104 (I): 1.884 ----- 0.586 -1.167 1.486 -0.141 RESID 105 (G): 12.961 ----- -1.012 -1.503 ----- -0.268 RESID 106 (A): -0.637 -0.235 0.441 0.418 -4.313 0.608 RESID 107 (D): -1.112 -0.255 0.579 -1.334 -0.810 -0.940 RESID 108 (I): 2.438 -0.355 0.932 -0.454 -0.709 0.083 RESID 109 (S): 6.818 -0.403 5.573 3.869 -2.948 0.839 RESID 110 (K): 2.848 -0.670 ----- 2.969 -2.090 -0.901 RESID 111 (I): -6.541 -0.130 2.474 -0.430 -1.413 -0.454 RESID 112 (I): -7.488 -0.923 1.626 5.404 -0.096 0.007 RESID 113 (S): -8.470 -0.142 4.419 4.427 ----- -0.577 RESID 114 (E): -2.592 -0.451 4.920 2.627 -3.055 -0.468 RESID 115 (I): -3.349 -0.983 2.476 5.072 -2.094 0.120 RESID 116 (N): -7.674 -0.013 1.842 0.972 -1.462 -0.340 RESID 117 (N): -1.469 0.214 -1.042 -2.061 1.103 -0.329 RESID 118 (N): -5.702 0.365 -2.624 -0.875 3.666 -0.291 RESID 119 (I): -0.403 0.537 -3.084 -2.785 1.773 -0.609 RESID 120 (N): 10.499 -0.060 ----- -0.902 2.468 -0.240 DATA CS_STAT_INFO N RMS: 5.006 ppm Count: 92 Average Difference: -0.555 +/- 5.002 ppm DATA CS_STAT_INFO HA RMS: 0.676 ppm Count: 92 Average Difference: -0.021 +/- 0.680 ppm DATA CS_STAT_INFO C RMS: 2.521 ppm Count: 89 Average Difference: -0.607 +/- 2.460 ppm DATA CS_STAT_INFO CA RMS: 2.823 ppm Count: 99 Average Difference: -0.488 +/- 2.795 ppm DATA CS_STAT_INFO CB RMS: 2.369 ppm Count: 85 Average Difference: 0.261 +/- 2.369 ppm DATA CS_STAT_INFO HN RMS: 0.833 ppm Count: 91 Average Difference: -0.057 +/- 0.836 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 109.189 0.711 RESID 2 (G): C 174.400 174.400 173.599 0.801 RESID 2 (G): CA 45.600 45.600 44.834 0.766 RESID 2 (G): H 8.480 8.480 8.436 0.044 RESID 3 (T): N 113.700 113.700 115.471 -1.771 RESID 3 (T): C 174.900 174.900 173.685 1.215 RESID 3 (T): CA 62.400 62.400 61.748 0.652 RESID 3 (T): CB 70.000 70.000 68.835 1.165 RESID 3 (T): H 8.090 8.090 8.543 -0.453 RESID 4 (L): N 124.100 124.100 124.295 -0.195 RESID 4 (L): C 177.600 177.600 175.187 2.413 RESID 4 (L): CA 55.700 55.700 54.362 1.338 RESID 4 (L): CB 42.300 42.300 44.544 -2.244 RESID 4 (L): H 8.400 8.400 8.941 -0.541 RESID 5 (E): N 121.600 121.600 119.179 2.421 RESID 5 (E): C 176.500 176.500 174.868 1.632 RESID 5 (E): CA 57.000 57.000 55.945 1.055 RESID 5 (E): CB 29.900 29.900 31.964 -2.064 RESID 5 (E): H 8.430 8.430 8.988 -0.558 RESID 6 (A): N 124.500 124.500 121.539 2.961 RESID 6 (A): C 177.900 177.900 176.212 1.688 RESID 6 (A): CA 52.900 52.900 51.142 1.758 RESID 6 (A): CB 19.200 19.200 21.650 -2.450 RESID 6 (A): H 8.330 8.330 7.958 0.372 RESID 7 (Q): N 119.200 119.200 117.476 1.724 RESID 7 (Q): C 176.400 176.400 174.366 2.034 RESID 7 (Q): CA 56.000 56.000 54.895 1.105 RESID 7 (Q): CB 29.200 29.200 30.634 -1.434 RESID 7 (Q): H 8.400 8.400 8.395 0.005 RESID 8 (T): N 115.100 115.100 110.964 4.136 RESID 8 (T): C 174.500 174.500 172.850 1.650 RESID 8 (T): CA 62.300 62.300 61.973 0.327 RESID 8 (T): CB 70.000 70.000 69.167 0.833 RESID 8 (T): H 8.210 8.210 8.221 -0.011 RESID 9 (Q): N 122.300 122.300 118.356 3.944 RESID 9 (Q): C 176.100 176.100 174.812 1.288 RESID 9 (Q): CA 55.900 55.900 55.324 0.576 RESID 9 (Q): CB 29.500 29.500 31.374 -1.874 RESID 9 (Q): H 8.470 8.470 8.352 0.118 RESID 10 (G): N 110.300 110.300 107.664 2.636 RESID 10 (G): CA 44.400 44.400 45.662 -1.262 RESID 10 (G): H 8.360 8.360 8.362 -0.002 RESID 11 (P): HA 4.440 4.440 4.894 -0.454 RESID 11 (P): C 177.800 177.800 176.061 1.739 RESID 11 (P): CA 63.300 63.300 62.892 0.408 RESID 11 (P): CB 32.000 32.000 32.859 -0.859 RESID 12 (G): N 109.600 109.600 114.082 -4.482 RESID 12 (G): CA 44.900 44.900 43.938 0.962 RESID 12 (G): H 8.600 8.600 8.369 0.231 RESID 13 (S): N 114.700 114.700 115.262 -0.562 RESID 13 (S): HA 4.510 4.510 4.544 -0.034 RESID 13 (S): C 175.300 175.300 173.425 1.875 RESID 13 (S): CA 57.800 57.800 57.667 0.133 RESID 13 (S): CB 62.300 62.300 63.998 -1.698 RESID 13 (S): H 8.130 8.130 8.066 0.064 RESID 14 (M): N 124.300 124.300 119.432 4.868 RESID 14 (M): HA 4.470 4.470 4.388 0.082 RESID 14 (M): CA 55.700 55.700 56.151 -0.451 RESID 14 (M): CB 32.700 32.700 32.930 -0.230 RESID 14 (M): H 9.430 9.430 8.330 1.100 RESID 15 (I): N 122.600 122.600 119.104 3.496 RESID 15 (I): HA 4.010 4.010 4.182 -0.172 RESID 15 (I): C 175.300 175.300 174.259 1.041 RESID 15 (I): CA 60.700 60.700 60.847 -0.147 RESID 15 (I): CB 37.500 37.500 40.564 -3.064 RESID 15 (I): H 8.520 8.520 8.356 0.164 RESID 16 (E): N 129.300 129.300 123.326 5.974 RESID 16 (E): HA 4.370 4.370 4.213 0.157 RESID 16 (E): C 175.500 175.500 175.889 -0.389 RESID 16 (E): CA 56.100 56.100 58.202 -2.102 RESID 16 (E): CB 31.400 31.400 29.407 1.993 RESID 16 (E): H 8.220 8.220 8.384 -0.164 RESID 17 (Q): N 124.500 124.500 123.973 0.527 RESID 17 (Q): HA 5.120 5.120 4.670 0.450 RESID 17 (Q): C 176.000 176.000 174.012 1.988 RESID 17 (Q): CA 55.200 55.200 54.855 0.345 RESID 17 (Q): CB 30.400 30.400 30.577 -0.177 RESID 17 (Q): H 8.810 8.810 8.390 0.420 RESID 18 (I): N 118.700 118.700 120.511 -1.811 RESID 18 (I): C 174.400 174.400 173.692 0.708 RESID 18 (I): CA 59.600 59.600 61.222 -1.622 RESID 18 (I): H 8.840 8.840 8.332 0.508 RESID 19 (G): C 174.800 174.800 174.836 -0.036 RESID 19 (G): CA 43.100 43.100 44.282 -1.182 RESID 20 (D): N 119.100 119.100 119.217 -0.117 RESID 20 (D): HA 4.590 4.590 4.727 -0.137 RESID 20 (D): C 179.900 179.900 175.330 4.570 RESID 20 (D): CA 58.000 58.000 53.917 4.083 RESID 20 (D): H 8.090 8.090 8.319 -0.229 RESID 21 (S): N 112.000 112.000 117.430 -5.430 RESID 21 (S): HA 4.320 4.320 4.697 -0.377 RESID 21 (S): CA 60.700 60.700 58.427 2.273 RESID 21 (S): CB 62.500 62.500 64.891 -2.391 RESID 21 (S): H 8.750 8.750 8.117 0.633 RESID 22 (E): N 119.000 119.000 123.418 -4.418 RESID 22 (E): HA 4.580 4.580 4.431 0.149 RESID 22 (E): C 176.000 176.000 174.845 1.155 RESID 22 (E): CA 56.200 56.200 57.116 -0.916 RESID 22 (E): CB 31.600 31.600 30.795 0.805 RESID 22 (E): H 7.660 7.660 8.264 -0.604 RESID 23 (F): N 120.900 120.900 127.387 -6.487 RESID 23 (F): HA 3.570 3.570 4.391 -0.821 RESID 23 (F): C 176.500 176.500 174.658 1.842 RESID 23 (F): CA 63.100 63.100 59.216 3.884 RESID 23 (F): CB 40.700 40.700 39.070 1.630 RESID 23 (F): H 7.490 7.490 8.955 -1.465 RESID 24 (D): N 118.500 118.500 127.434 -8.934 RESID 24 (D): HA 4.630 4.630 4.954 -0.324 RESID 24 (D): C 178.400 178.400 175.080 3.320 RESID 24 (D): CA 56.700 56.700 52.500 4.200 RESID 24 (D): CB 40.200 40.200 43.681 -3.481 RESID 24 (D): H 8.900 8.900 8.865 0.035 RESID 25 (N): N 117.200 117.200 120.311 -3.111 RESID 25 (N): HA 4.200 4.200 4.962 -0.762 RESID 25 (N): C 176.400 176.400 175.175 1.225 RESID 25 (N): CA 56.000 56.000 52.939 3.061 RESID 25 (N): CB 39.000 39.000 38.971 0.029 RESID 26 (K): N 112.800 112.800 117.840 -5.040 RESID 26 (K): HA 4.000 4.000 4.804 -0.804 RESID 26 (K): C 175.500 175.500 175.212 0.288 RESID 26 (K): CA 56.300 56.300 54.355 1.944 RESID 26 (K): CB 33.000 33.000 34.912 -1.912 RESID 26 (K): H 7.730 7.730 8.939 -1.209 RESID 27 (V): N 114.500 114.500 116.540 -2.040 RESID 27 (V): HA 4.040 4.040 4.332 -0.292 RESID 27 (V): C 177.900 177.900 175.508 2.392 RESID 27 (V): CA 63.700 63.700 61.196 2.504 RESID 27 (V): H 7.680 7.680 8.123 -0.443 RESID 28 (T): N 110.000 110.000 114.995 -4.995 RESID 28 (T): HA 3.710 3.710 3.917 -0.207 RESID 28 (T): C 175.800 175.800 175.697 0.103 RESID 28 (T): CA 65.200 65.200 64.388 0.812 RESID 28 (T): CB 68.100 68.100 68.545 -0.445 RESID 28 (T): H 7.010 7.010 8.579 -1.569 RESID 29 (S): N 113.600 113.600 112.177 1.423 RESID 29 (S): HA 4.480 4.480 4.341 0.139 RESID 29 (S): C 174.200 174.200 175.161 -0.961 RESID 29 (S): CA 58.500 58.500 60.039 -1.540 RESID 29 (S): CB 63.300 63.300 63.266 0.034 RESID 29 (S): H 8.350 8.350 8.059 0.291 RESID 30 (C): N 120.000 120.000 118.348 1.652 RESID 30 (C): HA 4.120 4.120 4.623 -0.503 RESID 30 (C): C 174.200 174.200 175.412 -1.212 RESID 30 (C): CA 69.700 69.700 57.732 11.968 RESID 30 (C): CB 27.800 27.800 27.211 0.589 RESID 30 (C): H 6.810 6.810 7.735 -0.925 RESID 31 (N): N 124.300 124.300 121.336 2.964 RESID 31 (N): HA 5.110 5.110 4.203 0.907 RESID 31 (N): C 174.900 174.900 175.983 -1.083 RESID 31 (N): CA 52.400 52.400 57.068 -4.668 RESID 31 (N): CB 38.500 38.500 38.401 0.099 RESID 31 (N): H 8.760 8.760 7.878 0.882 RESID 32 (D): N 119.000 119.000 116.771 2.229 RESID 32 (D): HA 4.560 4.560 3.828 0.732 RESID 32 (D): C 176.600 176.600 178.795 -2.195 RESID 32 (D): CA 53.500 53.500 56.690 -3.190 RESID 32 (D): CB 42.000 42.000 39.423 2.577 RESID 32 (D): H 7.720 7.720 8.777 -1.057 RESID 33 (N): N 115.400 115.400 118.754 -3.354 RESID 33 (N): HA 4.170 4.170 4.339 -0.169 RESID 33 (N): C 173.700 173.700 176.025 -2.325 RESID 33 (N): CA 54.300 54.300 55.998 -1.698 RESID 33 (N): CB 37.800 37.800 38.569 -0.770 RESID 33 (N): H 9.750 9.750 8.286 1.464 RESID 34 (I): N 120.700 120.700 115.425 5.275 RESID 34 (I): HA 4.020 4.020 4.244 -0.224 RESID 34 (I): C 175.500 175.500 178.352 -2.852 RESID 34 (I): CA 59.400 59.400 62.747 -3.347 RESID 34 (I): CB 37.500 37.500 39.107 -1.607 RESID 34 (I): H 7.850 7.850 7.389 0.461 RESID 35 (L): N 128.400 128.400 122.148 6.252 RESID 35 (L): HA 4.670 4.670 4.046 0.624 RESID 35 (L): C 173.700 173.700 178.871 -5.171 RESID 35 (L): CA 54.900 54.900 58.930 -4.030 RESID 35 (L): CB 42.400 42.400 41.062 1.338 RESID 35 (L): H 8.100 8.100 8.341 -0.241 RESID 36 (I): N 128.800 128.800 121.023 7.777 RESID 36 (I): HA 5.050 5.050 3.844 1.206 RESID 36 (I): C 175.800 175.800 177.487 -1.687 RESID 36 (I): CA 59.800 59.800 64.577 -4.777 RESID 36 (I): CB 39.900 39.900 37.593 2.307 RESID 36 (I): H 9.320 9.320 7.594 1.726 RESID 37 (L): N 129.600 129.600 120.918 8.682 RESID 37 (L): HA 5.270 5.270 4.233 1.037 RESID 37 (L): C 175.500 175.500 176.574 -1.074 RESID 37 (L): CA 54.000 54.000 55.806 -1.806 RESID 37 (L): CB 44.800 44.800 42.283 2.517 RESID 37 (L): H 9.400 9.400 7.615 1.785 RESID 38 (V): N 120.100 120.100 123.074 -2.974 RESID 38 (V): HA 4.590 4.590 3.852 0.738 RESID 38 (V): C 174.000 174.000 175.171 -1.171 RESID 38 (V): CA 61.100 61.100 64.073 -2.973 RESID 38 (V): CB 33.500 33.500 31.470 2.030 RESID 38 (V): H 9.440 9.440 7.362 2.078 RESID 39 (D): N 125.600 125.600 126.621 -1.021 RESID 39 (D): HA 5.170 5.170 4.766 0.404 RESID 39 (D): CA 51.900 51.900 54.533 -2.633 RESID 39 (D): CB 38.800 38.800 41.378 -2.578 RESID 39 (D): H 9.240 9.240 8.436 0.804 RESID 40 (F): N 119.600 119.600 119.270 0.330 RESID 40 (F): H 8.860 8.860 7.951 0.909 RESID 53 (P): HA 4.410 4.410 4.812 -0.402 RESID 53 (P): CA 65.500 65.500 61.975 3.525 RESID 53 (P): CB 30.800 30.800 34.247 -3.447 RESID 54 (Q): N 115.300 115.300 117.840 -2.540 RESID 54 (Q): HA 4.200 4.200 4.516 -0.316 RESID 54 (Q): C 179.400 179.400 174.480 4.920 RESID 54 (Q): CA 58.000 58.000 54.448 3.552 RESID 54 (Q): H 7.080 7.080 8.297 -1.217 RESID 55 (L): HA 3.990 3.990 4.147 -0.157 RESID 55 (L): C 178.700 178.700 177.295 1.405 RESID 55 (L): CA 57.300 57.300 55.583 1.717 RESID 55 (L): CB 41.300 41.300 42.643 -1.343 RESID 56 (E): N 118.900 118.900 119.277 -0.377 RESID 56 (E): HA 3.840 3.840 4.233 -0.393 RESID 56 (E): C 179.100 179.100 176.270 2.830 RESID 56 (E): CA 59.500 59.500 56.740 2.760 RESID 56 (E): CB 29.000 29.000 27.968 1.032 RESID 56 (E): H 8.150 8.150 8.400 -0.250 RESID 57 (K): N 117.000 117.000 121.547 -4.547 RESID 57 (K): HA 4.070 4.070 4.444 -0.374 RESID 57 (K): C 179.800 179.800 176.880 2.920 RESID 57 (K): CA 59.000 59.000 56.772 2.228 RESID 57 (K): CB 31.900 31.900 34.545 -2.645 RESID 57 (K): H 7.160 7.160 8.326 -1.166 RESID 58 (L): N 119.900 119.900 122.745 -2.845 RESID 58 (L): HA 4.200 4.200 4.478 -0.278 RESID 58 (L): C 178.700 178.700 177.075 1.625 RESID 58 (L): CA 57.700 57.700 55.510 2.190 RESID 58 (L): CB 41.700 41.700 40.962 0.738 RESID 58 (L): H 7.650 7.650 7.959 -0.309 RESID 59 (A): N 120.700 120.700 126.263 -5.563 RESID 59 (A): HA 3.860 3.860 4.604 -0.744 RESID 59 (A): C 180.000 180.000 176.735 3.265 RESID 59 (A): CA 54.600 54.600 52.005 2.595 RESID 59 (A): CB 18.000 18.000 18.825 -0.825 RESID 59 (A): H 8.440 8.440 8.155 0.285 RESID 60 (Q): N 113.100 113.100 118.666 -5.566 RESID 60 (Q): HA 4.060 4.060 5.036 -0.976 RESID 60 (Q): C 177.800 177.800 174.624 3.176 RESID 60 (Q): CA 57.500 57.500 52.750 4.750 RESID 60 (Q): CB 28.800 28.800 29.577 -0.777 RESID 60 (Q): H 7.340 7.340 7.839 -0.499 RESID 61 (Q): HA 4.030 4.030 4.337 -0.307 RESID 61 (Q): C 177.300 177.300 176.418 0.882 RESID 61 (Q): CA 57.800 57.800 57.003 0.797 RESID 61 (Q): CB 29.000 29.000 29.210 -0.211 RESID 62 (Y): N 117.300 117.300 118.902 -1.602 RESID 62 (Y): HA 4.980 4.980 4.300 0.680 RESID 62 (Y): C 175.800 175.800 178.139 -2.339 RESID 62 (Y): CA 57.100 57.100 61.746 -4.646 RESID 62 (Y): CB 37.900 37.900 37.330 0.570 RESID 62 (Y): H 7.950 7.950 8.843 -0.893 RESID 63 (T): N 111.900 111.900 110.265 1.635 RESID 63 (T): HA 4.190 4.190 4.090 0.100 RESID 63 (T): C 175.700 175.700 176.675 -0.975 RESID 63 (T): CA 64.600 64.600 65.467 -0.867 RESID 63 (T): CB 69.200 69.200 67.895 1.305 RESID 63 (T): H 7.110 7.110 7.579 -0.469 RESID 64 (E): N 117.500 117.500 120.025 -2.525 RESID 64 (E): HA 4.300 4.300 4.012 0.288 RESID 64 (E): C 177.400 177.400 178.763 -1.363 RESID 64 (E): CA 58.000 58.000 59.282 -1.282 RESID 64 (E): CB 30.100 30.100 29.199 0.901 RESID 64 (E): H 8.610 8.610 7.789 0.821 RESID 65 (N): N 113.300 113.300 118.614 -5.314 RESID 65 (N): HA 4.990 4.990 4.446 0.544 RESID 65 (N): C 173.600 173.600 178.269 -4.669 RESID 65 (N): CA 54.000 54.000 55.958 -1.958 RESID 65 (N): CB 41.100 41.100 38.463 2.637 RESID 65 (N): H 8.050 8.050 7.922 0.128 RESID 66 (V): N 119.200 119.200 117.426 1.774 RESID 66 (V): HA 5.540 5.540 4.001 1.539 RESID 66 (V): C 174.900 174.900 177.963 -3.063 RESID 66 (V): CA 59.900 59.900 64.324 -4.424 RESID 66 (V): CB 35.700 35.700 30.712 4.988 RESID 66 (V): H 7.890 7.890 8.105 -0.215 RESID 67 (K): N 127.600 127.600 120.527 7.073 RESID 67 (K): HA 4.560 4.560 3.835 0.725 RESID 67 (K): C 173.600 173.600 178.401 -4.801 RESID 67 (K): CA 54.100 54.100 59.500 -5.400 RESID 67 (K): CB 36.200 36.200 31.854 4.346 RESID 67 (K): H 8.700 8.700 8.196 0.504 RESID 68 (I): N 123.200 123.200 116.030 7.170 RESID 68 (I): HA 4.580 4.580 3.869 0.711 RESID 68 (I): C 173.900 173.900 179.440 -5.540 RESID 68 (I): CA 60.500 60.500 63.553 -3.053 RESID 68 (I): CB 38.500 38.500 37.881 0.619 RESID 68 (I): H 8.770 8.770 7.732 1.038 RESID 69 (Y): N 124.400 124.400 119.951 4.449 RESID 69 (Y): HA 5.660 5.660 4.166 1.494 RESID 69 (Y): CA 55.600 55.600 60.748 -5.148 RESID 69 (Y): CB 43.400 43.400 38.894 4.506 RESID 69 (Y): H 9.060 9.060 7.581 1.479 RESID 73 (I): C 177.400 177.400 173.715 3.685 RESID 73 (I): CA 62.600 62.600 61.069 1.532 RESID 74 (E): N 121.800 121.800 119.338 2.462 RESID 74 (E): HA 4.280 4.280 4.972 -0.692 RESID 74 (E): C 177.800 177.800 174.935 2.865 RESID 74 (E): CA 58.900 58.900 54.536 4.364 RESID 74 (E): CB 29.700 29.700 33.338 -3.638 RESID 74 (E): H 8.560 8.560 7.841 0.719 RESID 75 (D): N 114.200 114.200 123.556 -9.356 RESID 75 (D): C 175.800 175.800 174.083 1.717 RESID 75 (D): CA 54.000 54.000 51.670 2.330 RESID 75 (D): CB 42.800 42.800 45.447 -2.647 RESID 75 (D): H 6.840 6.840 9.016 -2.176 RESID 76 (N): N 118.400 118.400 117.327 1.073 RESID 76 (N): HA 5.020 5.020 5.289 -0.269 RESID 76 (N): C 174.000 174.000 173.144 0.856 RESID 76 (N): CA 53.700 53.700 52.153 1.547 RESID 76 (N): CB 41.600 41.600 42.489 -0.889 RESID 76 (N): H 7.600 7.600 8.363 -0.763 RESID 77 (Q): N 122.000 122.000 122.952 -0.952 RESID 77 (Q): HA 4.740 4.740 4.943 -0.203 RESID 77 (Q): C 177.800 177.800 174.240 3.560 RESID 77 (Q): CA 56.400 56.400 54.057 2.342 RESID 77 (Q): CB 30.600 30.600 33.405 -2.805 RESID 77 (Q): H 9.040 9.040 8.761 0.279 RESID 78 (D): N 125.900 125.900 119.005 6.895 RESID 78 (D): HA 4.410 4.410 5.300 -0.890 RESID 78 (D): C 178.900 178.900 174.020 4.880 RESID 78 (D): CA 58.700 58.700 51.167 7.532 RESID 78 (D): CB 40.000 40.000 44.278 -4.278 RESID 78 (D): H 10.210 10.210 8.566 1.644 RESID 79 (V): N 123.800 123.800 118.523 5.277 RESID 79 (V): HA 3.490 3.490 4.414 -0.924 RESID 79 (V): C 178.400 178.400 175.933 2.467 RESID 79 (V): CA 66.500 66.500 59.920 6.580 RESID 79 (V): CB 30.500 30.500 34.270 -3.769 RESID 79 (V): H 8.130 8.130 8.333 -0.203 RESID 80 (A): N 121.800 121.800 129.897 -8.097 RESID 80 (A): HA 3.510 3.510 4.142 -0.632 RESID 80 (A): C 179.600 179.600 178.212 1.388 RESID 80 (A): CA 54.900 54.900 54.546 0.354 RESID 80 (A): CB 17.300 17.300 19.718 -2.418 RESID 80 (A): H 9.250 9.250 8.262 0.988 RESID 81 (T): N 113.200 113.200 115.356 -2.156 RESID 81 (T): HA 3.960 3.960 4.388 -0.428 RESID 81 (T): C 177.700 177.700 174.488 3.212 RESID 81 (T): CA 66.400 66.400 62.072 4.328 RESID 81 (T): CB 68.500 68.500 69.321 -0.821 RESID 81 (T): H 7.990 7.990 8.400 -0.410 RESID 82 (Q): N 123.800 123.800 123.673 0.127 RESID 82 (Q): HA 3.850 3.850 4.480 -0.630 RESID 82 (Q): C 177.900 177.900 176.317 1.583 RESID 82 (Q): CA 58.900 58.900 58.175 0.725 RESID 82 (Q): CB 28.000 28.000 29.318 -1.318 RESID 82 (Q): H 8.170 8.170 8.710 -0.540 RESID 83 (Y): N 112.900 112.900 116.717 -3.817 RESID 83 (Y): HA 4.430 4.430 4.421 0.009 RESID 83 (Y): C 175.300 175.300 176.143 -0.843 RESID 83 (Y): CA 59.000 59.000 59.556 -0.556 RESID 83 (Y): CB 38.500 38.500 38.352 0.148 RESID 83 (Y): H 7.780 7.780 8.420 -0.640 RESID 84 (G): N 110.200 110.200 107.516 2.684 RESID 84 (G): C 175.300 175.300 172.956 2.344 RESID 84 (G): CA 47.100 47.100 44.380 2.720 RESID 84 (G): H 7.670 7.670 7.983 -0.313 RESID 85 (V): N 121.300 121.300 121.559 -0.259 RESID 85 (V): HA 3.870 3.870 4.371 -0.501 RESID 85 (V): CA 63.000 63.000 61.918 1.082 RESID 85 (V): CB 30.500 30.500 33.587 -3.087 RESID 85 (V): H 8.500 8.500 8.212 0.288 RESID 90 (T): HA 5.170 5.170 3.910 1.260 RESID 90 (T): C 172.300 172.300 176.377 -4.077 RESID 90 (T): CA 63.500 63.500 64.590 -1.090 RESID 90 (T): CB 73.300 73.300 68.387 4.913 RESID 91 (I): N 126.600 126.600 116.942 9.658 RESID 91 (I): HA 5.590 5.590 3.935 1.655 RESID 91 (I): C 175.900 175.900 176.671 -0.771 RESID 91 (I): CA 58.400 58.400 61.561 -3.161 RESID 91 (I): CB 40.000 40.000 37.904 2.096 RESID 91 (I): H 9.340 9.340 7.471 1.869 RESID 92 (L): N 125.700 125.700 118.626 7.074 RESID 92 (L): HA 5.120 5.120 3.925 1.195 RESID 92 (L): C 176.100 176.100 175.878 0.222 RESID 92 (L): CA 53.100 53.100 54.691 -1.591 RESID 92 (L): H 9.120 9.120 7.468 1.652 RESID 93 (M): N 117.700 117.700 119.761 -2.061 RESID 93 (M): HA 5.860 5.860 4.736 1.124 RESID 93 (M): C 174.400 174.400 175.829 -1.429 RESID 93 (M): CA 54.400 54.400 53.641 0.759 RESID 93 (M): CB 34.100 34.100 34.229 -0.129 RESID 93 (M): H 8.080 8.080 7.995 0.085 RESID 94 (F): N 123.300 123.300 125.210 -1.910 RESID 94 (F): HA 5.570 5.570 4.316 1.254 RESID 94 (F): C 174.800 174.800 176.089 -1.289 RESID 94 (F): CA 55.900 55.900 58.186 -2.286 RESID 94 (F): CB 44.800 44.800 39.684 5.116 RESID 94 (F): H 9.990 9.990 8.559 1.431 RESID 95 (K): N 117.100 117.100 121.936 -4.836 RESID 95 (K): C 176.500 176.500 175.847 0.653 RESID 95 (K): CA 57.500 57.500 56.702 0.798 RESID 95 (K): CB 37.200 37.200 30.733 6.467 RESID 95 (K): H 8.630 8.630 8.546 0.084 RESID 96 (N): N 130.400 130.400 115.758 14.642 RESID 96 (N): HA 4.820 4.820 5.249 -0.429 RESID 96 (N): C 175.900 175.900 172.836 3.064 RESID 96 (N): CA 54.500 54.500 49.433 5.067 RESID 96 (N): CB 36.900 36.900 41.063 -4.163 RESID 96 (N): H 10.190 10.190 8.180 2.010 RESID 97 (G): C 173.700 173.700 173.507 0.193 RESID 97 (G): CA 46.000 46.000 44.697 1.303 RESID 98 (K): N 120.300 120.300 123.766 -3.466 RESID 98 (K): HA 4.740 4.740 4.462 0.278 RESID 98 (K): C 175.500 175.500 174.888 0.612 RESID 98 (K): CA 54.700 54.700 55.378 -0.678 RESID 98 (K): CB 34.200 34.200 36.192 -1.992 RESID 98 (K): H 7.840 7.840 7.402 0.438 RESID 99 (K): N 124.900 124.900 124.371 0.529 RESID 99 (K): HA 3.610 3.610 4.873 -1.263 RESID 99 (K): C 176.300 176.300 174.807 1.493 RESID 99 (K): CA 56.600 56.600 54.567 2.033 RESID 99 (K): CB 31.500 31.500 35.084 -3.584 RESID 99 (K): H 8.880 8.880 8.807 0.073 RESID 100 (L): N 128.800 128.800 125.372 3.428 RESID 100 (L): HA 4.440 4.440 4.629 -0.189 RESID 100 (L): C 177.400 177.400 175.161 2.239 RESID 100 (L): CA 55.300 55.300 53.272 2.028 RESID 100 (L): CB 44.100 44.100 46.145 -2.045 RESID 100 (L): H 9.320 9.320 8.597 0.723 RESID 101 (S): N 109.000 109.000 116.849 -7.849 RESID 101 (S): HA 4.550 4.550 5.066 -0.516 RESID 101 (S): C 172.400 172.400 173.497 -1.097 RESID 101 (S): CA 57.200 57.200 57.653 -0.453 RESID 101 (S): CB 64.400 64.400 64.148 0.252 RESID 101 (S): H 7.260 7.260 8.455 -1.195 RESID 102 (Q): N 119.900 119.900 123.684 -3.784 RESID 102 (Q): HA 5.220 5.220 5.580 -0.360 RESID 102 (Q): C 173.800 173.800 174.958 -1.158 RESID 102 (Q): CA 54.400 54.400 53.631 0.769 RESID 102 (Q): CB 31.800 31.800 33.000 -1.200 RESID 102 (Q): H 8.230 8.230 9.099 -0.869 RESID 103 (V): N 123.800 123.800 120.262 3.538 RESID 103 (V): HA 4.330 4.330 4.358 -0.028 RESID 103 (V): C 174.600 174.600 175.415 -0.815 RESID 103 (V): CA 61.700 61.700 62.583 -0.883 RESID 103 (V): CB 34.600 34.600 34.778 -0.178 RESID 103 (V): H 9.310 9.310 9.092 0.218 RESID 104 (I): N 129.400 129.400 127.473 1.927 RESID 104 (I): C 176.400 176.400 175.739 0.661 RESID 104 (I): CA 61.500 61.500 62.352 -0.852 RESID 104 (I): CB 38.700 38.700 36.891 1.809 RESID 104 (I): H 8.970 8.970 8.944 0.026 RESID 105 (G): N 115.400 115.400 102.320 13.080 RESID 105 (G): C 172.700 172.700 174.265 -1.565 RESID 105 (G): CA 43.700 43.700 45.509 -1.809 RESID 105 (G): H 8.500 8.500 8.679 -0.179 RESID 106 (A): N 120.200 120.200 120.864 -0.664 RESID 106 (A): HA 4.380 4.380 4.677 -0.297 RESID 106 (A): C 176.300 176.300 175.963 0.337 RESID 106 (A): CA 50.500 50.500 50.329 0.171 RESID 106 (A): CB 18.400 18.400 22.744 -4.344 RESID 106 (A): H 8.360 8.360 7.806 0.554 RESID 107 (D): N 121.100 121.100 122.402 -1.302 RESID 107 (D): HA 4.770 4.770 5.436 -0.666 RESID 107 (D): C 176.600 176.600 175.376 1.224 RESID 107 (D): CA 52.600 52.600 53.355 -0.755 RESID 107 (D): CB 40.600 40.600 42.018 -1.418 RESID 107 (D): H 7.610 7.610 8.613 -1.003 RESID 108 (I): N 125.700 125.700 120.934 4.766 RESID 108 (I): HA 4.010 4.010 4.469 -0.459 RESID 108 (I): C 176.400 176.400 175.867 0.533 RESID 108 (I): CA 60.700 60.700 60.657 0.043 RESID 108 (I): CB 38.300 38.300 37.930 0.370 RESID 108 (I): H 8.550 8.550 8.275 0.275 RESID 109 (S): N 117.700 117.700 110.663 7.037 RESID 109 (S): HA 4.180 4.180 4.550 -0.370 RESID 109 (S): C 177.300 177.300 171.877 5.423 RESID 109 (S): CA 61.700 61.700 58.479 3.221 RESID 109 (S): CB 62.100 62.100 65.309 -3.209 RESID 109 (S): H 8.330 8.330 7.460 0.870 RESID 110 (K): N 123.200 123.200 120.777 2.423 RESID 110 (K): HA 4.220 4.220 4.753 -0.533 RESID 110 (K): CA 58.100 58.100 55.363 2.737 RESID 110 (K): CB 32.300 32.300 33.989 -1.689 RESID 110 (K): H 7.480 7.480 8.301 -0.821 RESID 111 (I): N 119.300 119.300 125.030 -5.730 RESID 111 (I): HA 4.030 4.030 4.410 -0.380 RESID 111 (I): C 177.200 177.200 174.574 2.626 RESID 111 (I): CA 61.100 61.100 60.571 0.529 RESID 111 (I): CB 37.800 37.800 39.940 -2.140 RESID 111 (I): H 7.640 7.640 8.070 -0.430 RESID 112 (I): N 118.700 118.700 124.997 -6.297 RESID 112 (I): HA 3.430 3.430 4.420 -0.990 RESID 112 (I): C 177.700 177.700 175.977 1.723 RESID 112 (I): CA 66.100 66.100 60.523 5.577 RESID 112 (I): CB 38.500 38.500 39.017 -0.518 RESID 112 (I): H 8.410 8.410 8.414 -0.004 RESID 113 (S): N 113.800 113.800 121.012 -7.212 RESID 113 (S): HA 4.200 4.200 4.306 -0.106 RESID 113 (S): C 177.200 177.200 172.378 4.822 RESID 113 (S): CA 62.000 62.000 57.308 4.692 RESID 113 (S): H 7.920 7.920 8.130 -0.210 RESID 114 (E): N 119.400 119.400 121.260 -1.860 RESID 114 (E): HA 4.150 4.150 4.663 -0.513 RESID 114 (E): C 179.900 179.900 175.505 4.395 RESID 114 (E): CA 58.500 58.500 56.076 2.424 RESID 114 (E): CB 27.300 27.300 30.027 -2.727 RESID 114 (E): H 8.010 8.010 8.435 -0.425 RESID 115 (I): N 121.700 121.700 125.850 -4.150 RESID 115 (I): HA 3.380 3.380 4.406 -1.026 RESID 115 (I): C 178.100 178.100 175.641 2.459 RESID 115 (I): CA 66.000 66.000 61.280 4.720 RESID 115 (I): CB 37.700 37.700 39.904 -2.204 RESID 115 (I): H 8.370 8.370 8.031 0.339 RESID 116 (N): N 116.100 116.100 122.876 -6.776 RESID 116 (N): HA 4.330 4.330 4.357 -0.027 RESID 116 (N): C 177.900 177.900 175.861 2.039 RESID 116 (N): CA 55.900 55.900 55.417 0.483 RESID 116 (N): CB 37.600 37.600 38.899 -1.299 RESID 116 (N): H 8.230 8.230 8.535 -0.305 RESID 117 (N): N 115.400 115.400 115.880 -0.480 RESID 117 (N): HA 4.630 4.630 4.421 0.209 RESID 117 (N): C 176.200 176.200 176.925 -0.725 RESID 117 (N): CA 54.300 54.300 55.860 -1.560 RESID 117 (N): CB 39.100 39.100 38.039 1.061 RESID 117 (N): H 7.930 7.930 8.378 -0.448 RESID 118 (N): N 115.400 115.400 121.332 -5.932 RESID 118 (N): HA 5.010 5.010 4.598 0.412 RESID 118 (N): C 174.400 174.400 177.203 -2.803 RESID 118 (N): CA 54.200 54.200 55.107 -0.907 RESID 118 (N): CB 42.200 42.200 38.096 4.104 RESID 118 (N): H 7.710 7.710 7.578 0.132 RESID 119 (I): N 117.300 117.300 117.875 -0.575 RESID 119 (I): HA 4.320 4.320 3.749 0.571 RESID 119 (I): C 174.900 174.900 177.690 -2.790 RESID 119 (I): CA 62.200 62.200 64.970 -2.770 RESID 119 (I): CB 39.200 39.200 37.499 1.700 RESID 119 (I): H 7.520 7.520 7.971 -0.451 RESID 120 (N): N 124.900 124.900 114.427 10.473 RESID 120 (N): HA 4.510 4.510 4.499 0.011 RESID 120 (N): CA 55.000 55.000 55.920 -0.920 RESID 120 (N): CB 40.200 40.200 37.823 2.377 RESID 120 (N): H 7.960 7.960 8.052 -0.092 N HA C CA CB H RESID 3 (T): -1.771 ----- 1.215 0.652 1.165 -0.453 RESID 4 (L): -0.195 ----- 2.413 1.338 -2.244 -0.541 RESID 5 (E): 2.421 ----- 1.632 1.055 -2.064 -0.558 RESID 6 (A): 2.961 ----- 1.688 1.758 -2.450 0.372 RESID 7 (Q): 1.724 ----- 2.034 1.105 -1.434 0.005 RESID 8 (T): 4.136 ----- 1.650 0.327 0.833 -0.011 RESID 9 (Q): 3.944 ----- 1.288 0.576 -1.874 0.118 RESID 10 (G): 2.636 ----- ----- -1.262 ----- -0.002 RESID 11 (P): ----- -0.454 1.739 0.408 -0.859 ----- RESID 12 (G): -4.482 ----- ----- 0.962 ----- 0.231 RESID 13 (S): -0.562 -0.034 1.875 0.133 -1.698 0.064 RESID 14 (M): 4.868 0.082 ----- -0.451 -0.230 1.100 RESID 15 (I): 3.496 -0.172 1.041 -0.147 -3.064 0.164 RESID 16 (E): 5.974 0.157 -0.389 -2.102 1.993 -0.164 RESID 17 (Q): 0.527 0.450 1.988 0.345 -0.177 0.420 RESID 18 (I): -1.811 ----- 0.708 -1.622 ----- 0.508 RESID 19 (G): ----- ----- -0.036 -1.182 ----- ----- RESID 20 (D): -0.117 -0.137 4.570 4.083 ----- -0.229 RESID 21 (S): -5.430 -0.377 ----- 2.273 -2.391 0.633 RESID 22 (E): -4.418 0.149 1.155 -0.916 0.805 -0.604 RESID 23 (F): -6.487 -0.821 1.842 3.884 1.630 -1.465 RESID 24 (D): -8.934 -0.324 3.320 4.200 -3.481 0.035 RESID 25 (N): -3.111 -0.762 1.225 3.061 0.029 ----- RESID 26 (K): -5.040 -0.804 0.288 1.944 -1.912 -1.209 RESID 27 (V): -2.040 -0.292 2.392 2.504 ----- -0.443 RESID 28 (T): -4.995 -0.207 0.103 0.812 -0.445 -1.569 RESID 29 (S): 1.423 0.139 -0.961 -1.540 0.034 0.291 RESID 30 (C): 1.652 -0.503 -1.212 11.968 0.589 -0.925 RESID 31 (N): 2.964 0.907 -1.083 -4.668 0.099 0.882 RESID 32 (D): 2.229 0.732 -2.195 -3.190 2.577 -1.057 RESID 33 (N): -3.354 -0.169 -2.325 -1.698 -0.770 1.464 RESID 34 (I): 5.275 -0.224 -2.852 -3.347 -1.607 0.461 RESID 35 (L): 6.252 0.624 -5.171 -4.030 1.338 -0.241 RESID 36 (I): 7.777 1.206 -1.687 -4.777 2.307 1.726 RESID 37 (L): 8.682 1.037 -1.074 -1.806 2.517 1.785 RESID 38 (V): -2.974 0.738 -1.171 -2.973 2.030 2.078 RESID 39 (D): -1.021 0.404 ----- -2.633 -2.578 0.804 RESID 40 (F): 0.330 ----- ----- ----- ----- 0.909 RESID 53 (P): ----- -0.402 ----- 3.525 -3.447 ----- RESID 54 (Q): -2.540 -0.316 4.920 3.552 ----- -1.217 RESID 55 (L): ----- -0.157 1.405 1.717 -1.343 ----- RESID 56 (E): -0.377 -0.393 2.830 2.760 1.032 -0.250 RESID 57 (K): -4.547 -0.374 2.920 2.228 -2.645 -1.166 RESID 58 (L): -2.845 -0.278 1.625 2.190 0.738 -0.309 RESID 59 (A): -5.563 -0.744 3.265 2.595 -0.825 0.285 RESID 60 (Q): -5.566 -0.976 3.176 4.750 -0.777 -0.499 RESID 61 (Q): ----- -0.307 0.882 0.797 -0.211 ----- RESID 62 (Y): -1.602 0.680 -2.339 -4.646 0.570 -0.893 RESID 63 (T): 1.635 0.100 -0.975 -0.867 1.305 -0.469 RESID 64 (E): -2.525 0.288 -1.363 -1.282 0.901 0.821 RESID 65 (N): -5.314 0.544 -4.669 -1.958 2.637 0.128 RESID 66 (V): 1.774 1.539 -3.063 -4.424 4.988 -0.215 RESID 67 (K): 7.073 0.725 -4.801 -5.400 4.346 0.504 RESID 68 (I): 7.170 0.711 -5.540 -3.053 0.619 1.038 RESID 69 (Y): 4.449 1.494 ----- -5.148 4.506 1.479 RESID 73 (I): ----- ----- 3.685 1.532 ----- ----- RESID 74 (E): 2.462 -0.692 2.865 4.364 -3.638 0.719 RESID 75 (D): -9.356 ----- 1.717 2.330 -2.647 -2.176 RESID 76 (N): 1.073 -0.269 0.856 1.547 -0.889 -0.763 RESID 77 (Q): -0.952 -0.203 3.560 2.342 -2.805 0.279 RESID 78 (D): 6.895 -0.890 4.880 7.532 -4.278 1.644 RESID 79 (V): 5.277 -0.924 2.467 6.580 -3.769 -0.203 RESID 80 (A): -8.097 -0.632 1.388 0.354 -2.418 0.988 RESID 81 (T): -2.156 -0.428 3.212 4.328 -0.821 -0.410 RESID 82 (Q): 0.127 -0.630 1.583 0.725 -1.318 -0.540 RESID 83 (Y): -3.817 0.009 -0.843 -0.556 0.148 -0.640 RESID 84 (G): 2.684 ----- 2.344 2.720 ----- -0.313 RESID 85 (V): -0.259 -0.501 ----- 1.082 -3.087 0.288 RESID 90 (T): ----- 1.260 -4.077 -1.090 4.913 ----- RESID 91 (I): 9.658 1.655 -0.771 -3.161 2.096 1.869 RESID 92 (L): 7.074 1.195 0.222 -1.591 ----- 1.652 RESID 93 (M): -2.061 1.124 -1.429 0.759 -0.129 0.085 RESID 94 (F): -1.910 1.254 -1.289 -2.286 5.116 1.431 RESID 95 (K): -4.836 ----- 0.653 0.798 6.467 0.084 RESID 96 (N): 14.642 -0.429 3.064 5.067 -4.163 2.010 RESID 97 (G): ----- ----- 0.193 1.303 ----- ----- RESID 98 (K): -3.466 0.278 0.612 -0.678 -1.992 0.438 RESID 99 (K): 0.529 -1.263 1.493 2.033 -3.584 0.073 RESID 100 (L): 3.428 -0.189 2.239 2.028 -2.045 0.723 RESID 101 (S): -7.849 -0.516 -1.097 -0.453 0.252 -1.195 RESID 102 (Q): -3.784 -0.360 -1.158 0.769 -1.200 -0.869 RESID 103 (V): 3.538 -0.028 -0.815 -0.883 -0.178 0.218 RESID 104 (I): 1.927 ----- 0.661 -0.852 1.809 0.026 RESID 105 (G): 13.080 ----- -1.565 -1.809 ----- -0.179 RESID 106 (A): -0.664 -0.297 0.337 0.171 -4.344 0.554 RESID 107 (D): -1.302 -0.666 1.224 -0.755 -1.418 -1.003 RESID 108 (I): 4.766 -0.459 0.533 0.043 0.370 0.275 RESID 109 (S): 7.037 -0.370 5.423 3.221 -3.209 0.870 RESID 110 (K): 2.423 -0.533 ----- 2.737 -1.689 -0.821 RESID 111 (I): -5.730 -0.380 2.626 0.529 -2.140 -0.430 RESID 112 (I): -6.297 -0.990 1.723 5.577 -0.518 -0.004 RESID 113 (S): -7.212 -0.106 4.822 4.692 ----- -0.210 RESID 114 (E): -1.860 -0.513 4.395 2.424 -2.727 -0.425 RESID 115 (I): -4.150 -1.026 2.459 4.720 -2.204 0.339 RESID 116 (N): -6.776 -0.027 2.039 0.483 -1.299 -0.305 RESID 117 (N): -0.480 0.209 -0.725 -1.560 1.061 -0.448 RESID 118 (N): -5.932 0.412 -2.803 -0.907 4.104 0.132 RESID 119 (I): -0.575 0.571 -2.790 -2.770 1.700 -0.451 RESID 120 (N): 10.473 0.011 ----- -0.920 2.377 -0.092 DATA CS_STAT_INFO N RMS: 4.947 ppm Count: 92 Average Difference: -0.131 +/- 4.973 ppm DATA CS_STAT_INFO HA RMS: 0.640 ppm Count: 92 Average Difference: 0.033 +/- 0.642 ppm DATA CS_STAT_INFO C RMS: 2.454 ppm Count: 89 Average Difference: -0.640 +/- 2.382 ppm DATA CS_STAT_INFO CA RMS: 2.964 ppm Count: 99 Average Difference: -0.562 +/- 2.925 ppm DATA CS_STAT_INFO CB RMS: 2.415 ppm Count: 85 Average Difference: 0.318 +/- 2.408 ppm DATA CS_STAT_INFO HN RMS: 0.848 ppm Count: 91 Average Difference: -0.078 +/- 0.849 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 109.987 -0.087 RESID 2 (G): C 174.400 174.400 173.476 0.924 RESID 2 (G): CA 45.600 45.600 44.806 0.794 RESID 2 (G): H 8.480 8.480 8.231 0.249 RESID 3 (T): N 113.700 113.700 114.870 -1.170 RESID 3 (T): C 174.900 174.900 173.042 1.858 RESID 3 (T): CA 62.400 62.400 61.847 0.553 RESID 3 (T): CB 70.000 70.000 69.421 0.579 RESID 3 (T): H 8.090 8.090 8.250 -0.160 RESID 4 (L): N 124.100 124.100 124.143 -0.043 RESID 4 (L): C 177.600 177.600 175.473 2.127 RESID 4 (L): CA 55.700 55.700 54.684 1.016 RESID 4 (L): CB 42.300 42.300 44.081 -1.781 RESID 4 (L): H 8.400 8.400 8.388 0.012 RESID 5 (E): N 121.600 121.600 122.979 -1.379 RESID 5 (E): C 176.500 176.500 175.668 0.832 RESID 5 (E): CA 57.000 57.000 55.974 1.026 RESID 5 (E): CB 29.900 29.900 31.100 -1.200 RESID 5 (E): H 8.430 8.430 8.681 -0.251 RESID 6 (A): N 124.500 124.500 123.754 0.746 RESID 6 (A): C 177.900 177.900 176.167 1.733 RESID 6 (A): CA 52.900 52.900 51.405 1.495 RESID 6 (A): CB 19.200 19.200 19.977 -0.777 RESID 6 (A): H 8.330 8.330 8.185 0.145 RESID 7 (Q): N 119.200 119.200 120.639 -1.439 RESID 7 (Q): C 176.400 176.400 175.061 1.339 RESID 7 (Q): CA 56.000 56.000 54.971 1.029 RESID 7 (Q): CB 29.200 29.200 30.390 -1.190 RESID 7 (Q): H 8.400 8.400 8.831 -0.431 RESID 8 (T): N 115.100 115.100 113.818 1.282 RESID 8 (T): C 174.500 174.500 172.934 1.566 RESID 8 (T): CA 62.300 62.300 60.800 1.500 RESID 8 (T): CB 70.000 70.000 71.576 -1.576 RESID 8 (T): H 8.210 8.210 8.538 -0.328 RESID 9 (Q): N 122.300 122.300 120.008 2.292 RESID 9 (Q): C 176.100 176.100 174.673 1.427 RESID 9 (Q): CA 55.900 55.900 55.397 0.503 RESID 9 (Q): CB 29.500 29.500 31.658 -2.158 RESID 9 (Q): H 8.470 8.470 8.630 -0.160 RESID 10 (G): N 110.300 110.300 112.961 -2.661 RESID 10 (G): CA 44.400 44.400 45.028 -0.628 RESID 10 (G): H 8.360 8.360 8.702 -0.342 RESID 11 (P): HA 4.440 4.440 4.519 -0.079 RESID 11 (P): C 177.800 177.800 177.054 0.746 RESID 11 (P): CA 63.300 63.300 61.942 1.358 RESID 11 (P): CB 32.000 32.000 33.408 -1.408 RESID 12 (G): N 109.600 109.600 114.416 -4.816 RESID 12 (G): CA 44.900 44.900 45.497 -0.597 RESID 12 (G): H 8.600 8.600 8.835 -0.235 RESID 13 (S): N 114.700 114.700 122.092 -7.392 RESID 13 (S): HA 4.510 4.510 4.676 -0.166 RESID 13 (S): C 175.300 175.300 173.029 2.271 RESID 13 (S): CA 57.800 57.800 57.873 -0.073 RESID 13 (S): CB 62.300 62.300 63.767 -1.466 RESID 13 (S): H 8.130 8.130 8.794 -0.664 RESID 14 (M): N 124.300 124.300 123.472 0.828 RESID 14 (M): HA 4.470 4.470 4.702 -0.232 RESID 14 (M): CA 55.700 55.700 55.080 0.620 RESID 14 (M): CB 32.700 32.700 33.914 -1.214 RESID 14 (M): H 9.430 9.430 8.300 1.130 RESID 15 (I): N 122.600 122.600 120.099 2.501 RESID 15 (I): HA 4.010 4.010 4.289 -0.279 RESID 15 (I): C 175.300 175.300 174.941 0.359 RESID 15 (I): CA 60.700 60.700 61.690 -0.990 RESID 15 (I): CB 37.500 37.500 39.734 -2.235 RESID 15 (I): H 8.520 8.520 8.319 0.201 RESID 16 (E): N 129.300 129.300 127.453 1.847 RESID 16 (E): HA 4.370 4.370 4.258 0.112 RESID 16 (E): C 175.500 175.500 176.019 -0.519 RESID 16 (E): CA 56.100 56.100 57.216 -1.116 RESID 16 (E): CB 31.400 31.400 29.238 2.162 RESID 16 (E): H 8.220 8.220 8.759 -0.539 RESID 17 (Q): N 124.500 124.500 126.287 -1.787 RESID 17 (Q): HA 5.120 5.120 4.579 0.541 RESID 17 (Q): C 176.000 176.000 174.909 1.091 RESID 17 (Q): CA 55.200 55.200 55.604 -0.404 RESID 17 (Q): CB 30.400 30.400 29.648 0.752 RESID 17 (Q): H 8.810 8.810 8.218 0.592 RESID 18 (I): N 118.700 118.700 125.108 -6.408 RESID 18 (I): C 174.400 174.400 173.962 0.438 RESID 18 (I): CA 59.600 59.600 61.250 -1.650 RESID 18 (I): H 8.840 8.840 8.404 0.436 RESID 19 (G): C 174.800 174.800 174.025 0.775 RESID 19 (G): CA 43.100 43.100 44.735 -1.635 RESID 20 (D): N 119.100 119.100 119.199 -0.099 RESID 20 (D): HA 4.590 4.590 4.666 -0.076 RESID 20 (D): C 179.900 179.900 175.654 4.246 RESID 20 (D): CA 58.000 58.000 54.274 3.726 RESID 20 (D): H 8.090 8.090 8.404 -0.314 RESID 21 (S): N 112.000 112.000 116.112 -4.112 RESID 21 (S): HA 4.320 4.320 4.685 -0.365 RESID 21 (S): CA 60.700 60.700 57.955 2.745 RESID 21 (S): CB 62.500 62.500 64.242 -1.742 RESID 21 (S): H 8.750 8.750 8.188 0.562 RESID 22 (E): N 119.000 119.000 125.605 -6.605 RESID 22 (E): HA 4.580 4.580 4.176 0.404 RESID 22 (E): C 176.000 176.000 175.959 0.041 RESID 22 (E): CA 56.200 56.200 58.005 -1.805 RESID 22 (E): CB 31.600 31.600 29.957 1.643 RESID 22 (E): H 7.660 7.660 8.529 -0.869 RESID 23 (F): N 120.900 120.900 119.006 1.894 RESID 23 (F): HA 3.570 3.570 4.654 -1.084 RESID 23 (F): C 176.500 176.500 174.878 1.622 RESID 23 (F): CA 63.100 63.100 57.611 5.489 RESID 23 (F): CB 40.700 40.700 39.063 1.637 RESID 23 (F): H 7.490 7.490 7.806 -0.316 RESID 24 (D): N 118.500 118.500 126.042 -7.542 RESID 24 (D): HA 4.630 4.630 5.030 -0.400 RESID 24 (D): C 178.400 178.400 174.533 3.867 RESID 24 (D): CA 56.700 56.700 52.279 4.421 RESID 24 (D): CB 40.200 40.200 44.029 -3.829 RESID 24 (D): H 8.900 8.900 8.663 0.237 RESID 25 (N): N 117.200 117.200 120.358 -3.158 RESID 25 (N): HA 4.200 4.200 5.142 -0.942 RESID 25 (N): C 176.400 176.400 175.838 0.562 RESID 25 (N): CA 56.000 56.000 53.751 2.249 RESID 25 (N): CB 39.000 39.000 38.961 0.039 RESID 26 (K): N 112.800 112.800 119.367 -6.567 RESID 26 (K): HA 4.000 4.000 4.690 -0.690 RESID 26 (K): C 175.500 175.500 175.128 0.372 RESID 26 (K): CA 56.300 56.300 54.149 2.151 RESID 26 (K): CB 33.000 33.000 35.538 -2.538 RESID 26 (K): H 7.730 7.730 8.800 -1.070 RESID 27 (V): N 114.500 114.500 116.816 -2.316 RESID 27 (V): HA 4.040 4.040 4.510 -0.470 RESID 27 (V): C 177.900 177.900 175.481 2.419 RESID 27 (V): CA 63.700 63.700 61.092 2.608 RESID 27 (V): H 7.680 7.680 8.231 -0.551 RESID 28 (T): N 110.000 110.000 113.668 -3.668 RESID 28 (T): HA 3.710 3.710 4.054 -0.344 RESID 28 (T): C 175.800 175.800 176.321 -0.521 RESID 28 (T): CA 65.200 65.200 64.508 0.692 RESID 28 (T): CB 68.100 68.100 68.609 -0.509 RESID 28 (T): H 7.010 7.010 8.387 -1.377 RESID 29 (S): N 113.600 113.600 112.982 0.618 RESID 29 (S): HA 4.480 4.480 4.349 0.131 RESID 29 (S): C 174.200 174.200 175.599 -1.399 RESID 29 (S): CA 58.500 58.500 59.737 -1.237 RESID 29 (S): CB 63.300 63.300 62.873 0.427 RESID 29 (S): H 8.350 8.350 8.081 0.269 RESID 30 (C): N 120.000 120.000 118.847 1.153 RESID 30 (C): HA 4.120 4.120 4.494 -0.374 RESID 30 (C): C 174.200 174.200 176.031 -1.831 RESID 30 (C): CA 69.700 69.700 59.345 10.355 RESID 30 (C): CB 27.800 27.800 26.817 0.983 RESID 30 (C): H 6.810 6.810 8.195 -1.385 RESID 31 (N): N 124.300 124.300 120.701 3.599 RESID 31 (N): HA 5.110 5.110 4.223 0.887 RESID 31 (N): C 174.900 174.900 176.028 -1.128 RESID 31 (N): CA 52.400 52.400 56.854 -4.454 RESID 31 (N): CB 38.500 38.500 38.344 0.156 RESID 31 (N): H 8.760 8.760 8.120 0.640 RESID 32 (D): N 119.000 119.000 116.635 2.365 RESID 32 (D): HA 4.560 4.560 3.901 0.659 RESID 32 (D): C 176.600 176.600 178.994 -2.394 RESID 32 (D): CA 53.500 53.500 56.718 -3.218 RESID 32 (D): CB 42.000 42.000 39.867 2.133 RESID 32 (D): H 7.720 7.720 8.690 -0.970 RESID 33 (N): N 115.400 115.400 117.678 -2.278 RESID 33 (N): HA 4.170 4.170 4.443 -0.273 RESID 33 (N): C 173.700 173.700 176.436 -2.736 RESID 33 (N): CA 54.300 54.300 55.579 -1.279 RESID 33 (N): CB 37.800 37.800 38.690 -0.890 RESID 33 (N): H 9.750 9.750 8.129 1.621 RESID 34 (I): N 120.700 120.700 115.515 5.185 RESID 34 (I): HA 4.020 4.020 4.321 -0.301 RESID 34 (I): C 175.500 175.500 176.932 -1.432 RESID 34 (I): CA 59.400 59.400 62.139 -2.739 RESID 34 (I): CB 37.500 37.500 39.481 -1.981 RESID 34 (I): H 7.850 7.850 7.702 0.148 RESID 35 (L): N 128.400 128.400 121.962 6.438 RESID 35 (L): HA 4.670 4.670 4.069 0.601 RESID 35 (L): C 173.700 173.700 177.664 -3.964 RESID 35 (L): CA 54.900 54.900 57.913 -3.013 RESID 35 (L): CB 42.400 42.400 42.404 -0.004 RESID 35 (L): H 8.100 8.100 7.934 0.166 RESID 36 (I): N 128.800 128.800 119.901 8.899 RESID 36 (I): HA 5.050 5.050 3.856 1.194 RESID 36 (I): C 175.800 175.800 177.821 -2.021 RESID 36 (I): CA 59.800 59.800 64.517 -4.717 RESID 36 (I): CB 39.900 39.900 37.578 2.322 RESID 36 (I): H 9.320 9.320 7.609 1.711 RESID 37 (L): N 129.600 129.600 121.246 8.354 RESID 37 (L): HA 5.270 5.270 4.256 1.014 RESID 37 (L): C 175.500 175.500 176.754 -1.254 RESID 37 (L): CA 54.000 54.000 55.861 -1.861 RESID 37 (L): CB 44.800 44.800 42.364 2.436 RESID 37 (L): H 9.400 9.400 7.659 1.741 RESID 38 (V): N 120.100 120.100 124.038 -3.938 RESID 38 (V): HA 4.590 4.590 3.965 0.625 RESID 38 (V): C 174.000 174.000 175.496 -1.496 RESID 38 (V): CA 61.100 61.100 63.050 -1.950 RESID 38 (V): CB 33.500 33.500 30.853 2.647 RESID 38 (V): H 9.440 9.440 7.389 2.051 RESID 39 (D): N 125.600 125.600 124.697 0.903 RESID 39 (D): HA 5.170 5.170 4.665 0.505 RESID 39 (D): CA 51.900 51.900 54.193 -2.293 RESID 39 (D): CB 38.800 38.800 41.080 -2.280 RESID 39 (D): H 9.240 9.240 8.271 0.969 RESID 40 (F): N 119.600 119.600 119.506 0.094 RESID 40 (F): H 8.860 8.860 7.845 1.015 RESID 53 (P): HA 4.410 4.410 4.494 -0.084 RESID 53 (P): CA 65.500 65.500 62.564 2.936 RESID 53 (P): CB 30.800 30.800 34.188 -3.388 RESID 54 (Q): N 115.300 115.300 119.515 -4.215 RESID 54 (Q): HA 4.200 4.200 4.705 -0.505 RESID 54 (Q): C 179.400 179.400 173.807 5.593 RESID 54 (Q): CA 58.000 58.000 54.810 3.190 RESID 54 (Q): H 7.080 7.080 8.190 -1.110 RESID 55 (L): HA 3.990 3.990 4.449 -0.459 RESID 55 (L): C 178.700 178.700 176.138 2.562 RESID 55 (L): CA 57.300 57.300 56.082 1.218 RESID 55 (L): CB 41.300 41.300 42.933 -1.633 RESID 56 (E): N 118.900 118.900 116.962 1.938 RESID 56 (E): HA 3.840 3.840 4.535 -0.695 RESID 56 (E): C 179.100 179.100 175.764 3.336 RESID 56 (E): CA 59.500 59.500 56.062 3.438 RESID 56 (E): CB 29.000 29.000 30.822 -1.822 RESID 56 (E): H 8.150 8.150 7.771 0.379 RESID 57 (K): N 117.000 117.000 120.353 -3.353 RESID 57 (K): HA 4.070 4.070 4.134 -0.064 RESID 57 (K): C 179.800 179.800 175.075 4.725 RESID 57 (K): CA 59.000 59.000 56.998 2.002 RESID 57 (K): CB 31.900 31.900 30.897 1.003 RESID 57 (K): H 7.160 7.160 8.359 -1.199 RESID 58 (L): N 119.900 119.900 116.683 3.217 RESID 58 (L): HA 4.200 4.200 4.152 0.048 RESID 58 (L): C 178.700 178.700 177.035 1.665 RESID 58 (L): CA 57.700 57.700 55.262 2.438 RESID 58 (L): CB 41.700 41.700 42.089 -0.389 RESID 58 (L): H 7.650 7.650 8.209 -0.559 RESID 59 (A): N 120.700 120.700 123.881 -3.181 RESID 59 (A): HA 3.860 3.860 4.319 -0.459 RESID 59 (A): C 180.000 180.000 178.093 1.907 RESID 59 (A): CA 54.600 54.600 53.515 1.085 RESID 59 (A): CB 18.000 18.000 19.490 -1.490 RESID 59 (A): H 8.440 8.440 7.825 0.615 RESID 60 (Q): N 113.100 113.100 115.648 -2.548 RESID 60 (Q): HA 4.060 4.060 4.118 -0.058 RESID 60 (Q): C 177.800 177.800 174.685 3.115 RESID 60 (Q): CA 57.500 57.500 55.550 1.950 RESID 60 (Q): CB 28.800 28.800 27.895 0.904 RESID 60 (Q): H 7.340 7.340 8.223 -0.883 RESID 61 (Q): HA 4.030 4.030 4.156 -0.126 RESID 61 (Q): C 177.300 177.300 176.653 0.647 RESID 61 (Q): CA 57.800 57.800 57.221 0.579 RESID 61 (Q): CB 29.000 29.000 29.070 -0.070 RESID 62 (Y): N 117.300 117.300 118.282 -0.982 RESID 62 (Y): HA 4.980 4.980 4.284 0.696 RESID 62 (Y): C 175.800 175.800 178.342 -2.542 RESID 62 (Y): CA 57.100 57.100 61.904 -4.804 RESID 62 (Y): CB 37.900 37.900 37.527 0.373 RESID 62 (Y): H 7.950 7.950 8.873 -0.923 RESID 63 (T): N 111.900 111.900 112.496 -0.596 RESID 63 (T): HA 4.190 4.190 3.936 0.254 RESID 63 (T): C 175.700 175.700 176.739 -1.039 RESID 63 (T): CA 64.600 64.600 65.477 -0.877 RESID 63 (T): CB 69.200 69.200 68.316 0.884 RESID 63 (T): H 7.110 7.110 7.507 -0.397 RESID 64 (E): N 117.500 117.500 118.516 -1.016 RESID 64 (E): HA 4.300 4.300 3.958 0.343 RESID 64 (E): C 177.400 177.400 179.110 -1.710 RESID 64 (E): CA 58.000 58.000 59.197 -1.197 RESID 64 (E): CB 30.100 30.100 29.070 1.030 RESID 64 (E): H 8.610 8.610 7.824 0.786 RESID 65 (N): N 113.300 113.300 118.157 -4.857 RESID 65 (N): HA 4.990 4.990 4.444 0.546 RESID 65 (N): C 173.600 173.600 178.266 -4.666 RESID 65 (N): CA 54.000 54.000 55.793 -1.793 RESID 65 (N): CB 41.100 41.100 38.353 2.747 RESID 65 (N): H 8.050 8.050 8.456 -0.406 RESID 66 (V): N 119.200 119.200 117.564 1.636 RESID 66 (V): HA 5.540 5.540 3.925 1.615 RESID 66 (V): C 174.900 174.900 177.932 -3.032 RESID 66 (V): CA 59.900 59.900 63.771 -3.871 RESID 66 (V): CB 35.700 35.700 30.775 4.925 RESID 66 (V): H 7.890 7.890 8.040 -0.150 RESID 67 (K): N 127.600 127.600 119.845 7.755 RESID 67 (K): HA 4.560 4.560 3.841 0.719 RESID 67 (K): C 173.600 173.600 178.463 -4.863 RESID 67 (K): CA 54.100 54.100 59.504 -5.404 RESID 67 (K): CB 36.200 36.200 31.674 4.526 RESID 67 (K): H 8.700 8.700 8.129 0.571 RESID 68 (I): N 123.200 123.200 116.209 6.991 RESID 68 (I): HA 4.580 4.580 3.869 0.711 RESID 68 (I): C 173.900 173.900 179.220 -5.320 RESID 68 (I): CA 60.500 60.500 63.631 -3.131 RESID 68 (I): CB 38.500 38.500 38.044 0.456 RESID 68 (I): H 8.770 8.770 7.543 1.227 RESID 69 (Y): N 124.400 124.400 118.624 5.776 RESID 69 (Y): HA 5.660 5.660 4.171 1.489 RESID 69 (Y): CA 55.600 55.600 60.374 -4.774 RESID 69 (Y): CB 43.400 43.400 38.953 4.447 RESID 69 (Y): H 9.060 9.060 7.604 1.456 RESID 73 (I): C 177.400 177.400 173.667 3.733 RESID 73 (I): CA 62.600 62.600 60.941 1.659 RESID 74 (E): N 121.800 121.800 120.142 1.658 RESID 74 (E): HA 4.280 4.280 4.822 -0.542 RESID 74 (E): C 177.800 177.800 174.739 3.061 RESID 74 (E): CA 58.900 58.900 55.044 3.857 RESID 74 (E): CB 29.700 29.700 33.005 -3.304 RESID 74 (E): H 8.560 8.560 7.808 0.752 RESID 75 (D): N 114.200 114.200 124.480 -10.280 RESID 75 (D): C 175.800 175.800 174.053 1.747 RESID 75 (D): CA 54.000 54.000 51.288 2.712 RESID 75 (D): CB 42.800 42.800 45.821 -3.021 RESID 75 (D): H 6.840 6.840 8.912 -2.072 RESID 76 (N): N 118.400 118.400 117.755 0.645 RESID 76 (N): HA 5.020 5.020 5.373 -0.353 RESID 76 (N): C 174.000 174.000 173.450 0.550 RESID 76 (N): CA 53.700 53.700 52.185 1.515 RESID 76 (N): CB 41.600 41.600 42.172 -0.572 RESID 76 (N): H 7.600 7.600 8.249 -0.649 RESID 77 (Q): N 122.000 122.000 124.920 -2.920 RESID 77 (Q): HA 4.740 4.740 4.812 -0.072 RESID 77 (Q): C 177.800 177.800 174.030 3.770 RESID 77 (Q): CA 56.400 56.400 53.940 2.460 RESID 77 (Q): CB 30.600 30.600 33.463 -2.863 RESID 77 (Q): H 9.040 9.040 8.883 0.157 RESID 78 (D): N 125.900 125.900 117.731 8.169 RESID 78 (D): HA 4.410 4.410 5.704 -1.294 RESID 78 (D): C 178.900 178.900 174.599 4.301 RESID 78 (D): CA 58.700 58.700 51.288 7.412 RESID 78 (D): CB 40.000 40.000 44.920 -4.920 RESID 78 (D): H 10.210 10.210 9.142 1.068 RESID 79 (V): N 123.800 123.800 116.959 6.841 RESID 79 (V): HA 3.490 3.490 4.597 -1.107 RESID 79 (V): C 178.400 178.400 176.177 2.223 RESID 79 (V): CA 66.500 66.500 59.859 6.641 RESID 79 (V): CB 30.500 30.500 32.998 -2.498 RESID 79 (V): H 8.130 8.130 8.711 -0.581 RESID 80 (A): N 121.800 121.800 126.419 -4.619 RESID 80 (A): HA 3.510 3.510 4.267 -0.757 RESID 80 (A): C 179.600 179.600 178.151 1.449 RESID 80 (A): CA 54.900 54.900 53.772 1.128 RESID 80 (A): CB 17.300 17.300 19.594 -2.294 RESID 80 (A): H 9.250 9.250 8.225 1.025 RESID 81 (T): N 113.200 113.200 114.528 -1.328 RESID 81 (T): HA 3.960 3.960 4.177 -0.217 RESID 81 (T): C 177.700 177.700 175.284 2.416 RESID 81 (T): CA 66.400 66.400 62.025 4.375 RESID 81 (T): CB 68.500 68.500 69.682 -1.182 RESID 81 (T): H 7.990 7.990 8.168 -0.178 RESID 82 (Q): N 123.800 123.800 123.978 -0.178 RESID 82 (Q): HA 3.850 3.850 4.035 -0.185 RESID 82 (Q): C 177.900 177.900 176.182 1.718 RESID 82 (Q): CA 58.900 58.900 58.952 -0.052 RESID 82 (Q): CB 28.000 28.000 29.035 -1.036 RESID 82 (Q): H 8.170 8.170 8.448 -0.278 RESID 83 (Y): N 112.900 112.900 113.895 -0.995 RESID 83 (Y): HA 4.430 4.430 4.539 -0.109 RESID 83 (Y): C 175.300 175.300 175.724 -0.424 RESID 83 (Y): CA 59.000 59.000 58.631 0.369 RESID 83 (Y): CB 38.500 38.500 39.380 -0.880 RESID 83 (Y): H 7.780 7.780 8.047 -0.267 RESID 84 (G): N 110.200 110.200 109.584 0.616 RESID 84 (G): C 175.300 175.300 173.447 1.853 RESID 84 (G): CA 47.100 47.100 45.801 1.299 RESID 84 (G): H 7.670 7.670 8.361 -0.691 RESID 85 (V): N 121.300 121.300 121.343 -0.043 RESID 85 (V): HA 3.870 3.870 4.421 -0.551 RESID 85 (V): CA 63.000 63.000 61.084 1.916 RESID 85 (V): CB 30.500 30.500 33.376 -2.876 RESID 85 (V): H 8.500 8.500 7.875 0.625 RESID 90 (T): HA 5.170 5.170 4.030 1.140 RESID 90 (T): C 172.300 172.300 176.517 -4.217 RESID 90 (T): CA 63.500 63.500 64.616 -1.116 RESID 90 (T): CB 73.300 73.300 68.329 4.971 RESID 91 (I): N 126.600 126.600 116.005 10.595 RESID 91 (I): HA 5.590 5.590 4.121 1.469 RESID 91 (I): C 175.900 175.900 176.702 -0.802 RESID 91 (I): CA 58.400 58.400 61.240 -2.840 RESID 91 (I): CB 40.000 40.000 38.305 1.695 RESID 91 (I): H 9.340 9.340 7.516 1.824 RESID 92 (L): N 125.700 125.700 119.168 6.532 RESID 92 (L): HA 5.120 5.120 4.064 1.056 RESID 92 (L): C 176.100 176.100 176.096 0.004 RESID 92 (L): CA 53.100 53.100 54.639 -1.538 RESID 92 (L): H 9.120 9.120 7.513 1.607 RESID 93 (M): N 117.700 117.700 118.404 -0.704 RESID 93 (M): HA 5.860 5.860 4.771 1.089 RESID 93 (M): C 174.400 174.400 175.293 -0.893 RESID 93 (M): CA 54.400 54.400 53.950 0.451 RESID 93 (M): CB 34.100 34.100 35.139 -1.039 RESID 93 (M): H 8.080 8.080 8.304 -0.224 RESID 94 (F): N 123.300 123.300 124.874 -1.574 RESID 94 (F): HA 5.570 5.570 4.454 1.116 RESID 94 (F): C 174.800 174.800 176.166 -1.366 RESID 94 (F): CA 55.900 55.900 58.111 -2.211 RESID 94 (F): CB 44.800 44.800 39.974 4.826 RESID 94 (F): H 9.990 9.990 8.414 1.576 RESID 95 (K): N 117.100 117.100 120.475 -3.375 RESID 95 (K): C 176.500 176.500 176.559 -0.059 RESID 95 (K): CA 57.500 57.500 57.625 -0.125 RESID 95 (K): CB 37.200 37.200 32.232 4.968 RESID 95 (K): H 8.630 8.630 8.399 0.231 RESID 96 (N): N 130.400 130.400 113.985 16.415 RESID 96 (N): HA 4.820 4.820 4.715 0.105 RESID 96 (N): C 175.900 175.900 173.758 2.142 RESID 96 (N): CA 54.500 54.500 51.271 3.229 RESID 96 (N): CB 36.900 36.900 38.047 -1.147 RESID 96 (N): H 10.190 10.190 7.653 2.537 RESID 97 (G): C 173.700 173.700 173.648 0.052 RESID 97 (G): CA 46.000 46.000 45.178 0.822 RESID 98 (K): N 120.300 120.300 123.650 -3.350 RESID 98 (K): HA 4.740 4.740 4.660 0.080 RESID 98 (K): C 175.500 175.500 175.140 0.360 RESID 98 (K): CA 54.700 54.700 55.941 -1.241 RESID 98 (K): CB 34.200 34.200 36.576 -2.376 RESID 98 (K): H 7.840 7.840 8.118 -0.278 RESID 99 (K): N 124.900 124.900 123.948 0.952 RESID 99 (K): HA 3.610 3.610 5.094 -1.484 RESID 99 (K): C 176.300 176.300 174.661 1.639 RESID 99 (K): CA 56.600 56.600 54.868 1.732 RESID 99 (K): CB 31.500 31.500 35.245 -3.745 RESID 99 (K): H 8.880 8.880 8.871 0.009 RESID 100 (L): N 128.800 128.800 126.203 2.597 RESID 100 (L): HA 4.440 4.440 4.652 -0.212 RESID 100 (L): C 177.400 177.400 175.422 1.978 RESID 100 (L): CA 55.300 55.300 53.754 1.546 RESID 100 (L): CB 44.100 44.100 44.497 -0.397 RESID 100 (L): H 9.320 9.320 8.722 0.598 RESID 101 (S): N 109.000 109.000 116.760 -7.760 RESID 101 (S): HA 4.550 4.550 5.058 -0.508 RESID 101 (S): C 172.400 172.400 173.360 -0.960 RESID 101 (S): CA 57.200 57.200 57.871 -0.671 RESID 101 (S): CB 64.400 64.400 64.574 -0.174 RESID 101 (S): H 7.260 7.260 8.338 -1.078 RESID 102 (Q): N 119.900 119.900 123.296 -3.396 RESID 102 (Q): HA 5.220 5.220 5.177 0.043 RESID 102 (Q): C 173.800 173.800 174.790 -0.990 RESID 102 (Q): CA 54.400 54.400 53.898 0.502 RESID 102 (Q): CB 31.800 31.800 33.184 -1.384 RESID 102 (Q): H 8.230 8.230 8.934 -0.704 RESID 103 (V): N 123.800 123.800 120.252 3.548 RESID 103 (V): HA 4.330 4.330 4.327 0.003 RESID 103 (V): C 174.600 174.600 175.296 -0.696 RESID 103 (V): CA 61.700 61.700 62.583 -0.883 RESID 103 (V): CB 34.600 34.600 34.793 -0.193 RESID 103 (V): H 9.310 9.310 8.981 0.329 RESID 104 (I): N 129.400 129.400 127.703 1.697 RESID 104 (I): C 176.400 176.400 175.620 0.780 RESID 104 (I): CA 61.500 61.500 62.229 -0.729 RESID 104 (I): CB 38.700 38.700 36.781 1.919 RESID 104 (I): H 8.970 8.970 9.056 -0.086 RESID 105 (G): N 115.400 115.400 103.148 12.252 RESID 105 (G): C 172.700 172.700 173.908 -1.208 RESID 105 (G): CA 43.700 43.700 45.599 -1.899 RESID 105 (G): H 8.500 8.500 8.529 -0.029 RESID 106 (A): N 120.200 120.200 122.514 -2.314 RESID 106 (A): HA 4.380 4.380 4.670 -0.290 RESID 106 (A): C 176.300 176.300 176.098 0.202 RESID 106 (A): CA 50.500 50.500 50.491 0.009 RESID 106 (A): CB 18.400 18.400 22.568 -4.168 RESID 106 (A): H 8.360 8.360 7.830 0.530 RESID 107 (D): N 121.100 121.100 123.634 -2.534 RESID 107 (D): HA 4.770 4.770 4.965 -0.195 RESID 107 (D): C 176.600 176.600 175.585 1.015 RESID 107 (D): CA 52.600 52.600 54.419 -1.819 RESID 107 (D): CB 40.600 40.600 41.189 -0.589 RESID 107 (D): H 7.610 7.610 8.684 -1.074 RESID 108 (I): N 125.700 125.700 121.621 4.079 RESID 108 (I): HA 4.010 4.010 4.456 -0.446 RESID 108 (I): C 176.400 176.400 176.037 0.363 RESID 108 (I): CA 60.700 60.700 60.778 -0.078 RESID 108 (I): CB 38.300 38.300 38.070 0.230 RESID 108 (I): H 8.550 8.550 8.331 0.219 RESID 109 (S): N 117.700 117.700 110.632 7.068 RESID 109 (S): HA 4.180 4.180 4.539 -0.359 RESID 109 (S): C 177.300 177.300 171.899 5.401 RESID 109 (S): CA 61.700 61.700 58.023 3.677 RESID 109 (S): CB 62.100 62.100 65.620 -3.520 RESID 109 (S): H 8.330 8.330 7.489 0.841 RESID 110 (K): N 123.200 123.200 120.450 2.750 RESID 110 (K): HA 4.220 4.220 4.944 -0.724 RESID 110 (K): CA 58.100 58.100 55.148 2.952 RESID 110 (K): CB 32.300 32.300 34.708 -2.408 RESID 110 (K): H 7.480 7.480 8.627 -1.147 RESID 111 (I): N 119.300 119.300 125.127 -5.827 RESID 111 (I): HA 4.030 4.030 4.478 -0.448 RESID 111 (I): C 177.200 177.200 174.650 2.550 RESID 111 (I): CA 61.100 61.100 60.214 0.886 RESID 111 (I): CB 37.800 37.800 40.277 -2.477 RESID 111 (I): H 7.640 7.640 8.225 -0.585 RESID 112 (I): N 118.700 118.700 125.463 -6.763 RESID 112 (I): HA 3.430 3.430 4.425 -0.995 RESID 112 (I): C 177.700 177.700 176.043 1.657 RESID 112 (I): CA 66.100 66.100 60.939 5.161 RESID 112 (I): CB 38.500 38.500 38.758 -0.258 RESID 112 (I): H 8.410 8.410 8.506 -0.096 RESID 113 (S): N 113.800 113.800 122.849 -9.049 RESID 113 (S): HA 4.200 4.200 4.418 -0.218 RESID 113 (S): C 177.200 177.200 172.875 4.325 RESID 113 (S): CA 62.000 62.000 57.710 4.290 RESID 113 (S): H 7.920 7.920 8.575 -0.655 RESID 114 (E): N 119.400 119.400 122.009 -2.609 RESID 114 (E): HA 4.150 4.150 4.691 -0.541 RESID 114 (E): C 179.900 179.900 175.103 4.797 RESID 114 (E): CA 58.500 58.500 56.100 2.400 RESID 114 (E): CB 27.300 27.300 30.328 -3.028 RESID 114 (E): H 8.010 8.010 8.490 -0.480 RESID 115 (I): N 121.700 121.700 123.691 -1.991 RESID 115 (I): HA 3.380 3.380 4.297 -0.917 RESID 115 (I): C 178.100 178.100 175.941 2.159 RESID 115 (I): CA 66.000 66.000 60.489 5.511 RESID 115 (I): CB 37.700 37.700 39.792 -2.092 RESID 115 (I): H 8.370 8.370 7.858 0.512 RESID 116 (N): N 116.100 116.100 124.980 -8.880 RESID 116 (N): HA 4.330 4.330 4.425 -0.095 RESID 116 (N): C 177.900 177.900 175.917 1.983 RESID 116 (N): CA 55.900 55.900 54.755 1.145 RESID 116 (N): CB 37.600 37.600 39.051 -1.451 RESID 116 (N): H 8.230 8.230 8.817 -0.587 RESID 117 (N): N 115.400 115.400 117.049 -1.649 RESID 117 (N): HA 4.630 4.630 4.409 0.221 RESID 117 (N): C 176.200 176.200 177.427 -1.227 RESID 117 (N): CA 54.300 54.300 56.181 -1.881 RESID 117 (N): CB 39.100 39.100 38.165 0.935 RESID 117 (N): H 7.930 7.930 8.322 -0.392 RESID 118 (N): N 115.400 115.400 121.311 -5.911 RESID 118 (N): HA 5.010 5.010 4.623 0.387 RESID 118 (N): C 174.400 174.400 177.195 -2.795 RESID 118 (N): CA 54.200 54.200 55.094 -0.894 RESID 118 (N): CB 42.200 42.200 38.311 3.889 RESID 118 (N): H 7.710 7.710 7.712 -0.002 RESID 119 (I): N 117.300 117.300 118.071 -0.771 RESID 119 (I): HA 4.320 4.320 3.768 0.552 RESID 119 (I): C 174.900 174.900 177.728 -2.828 RESID 119 (I): CA 62.200 62.200 64.931 -2.731 RESID 119 (I): CB 39.200 39.200 37.505 1.695 RESID 119 (I): H 7.520 7.520 8.006 -0.486 RESID 120 (N): N 124.900 124.900 114.577 10.323 RESID 120 (N): HA 4.510 4.510 4.542 -0.032 RESID 120 (N): CA 55.000 55.000 55.974 -0.974 RESID 120 (N): CB 40.200 40.200 37.846 2.354 RESID 120 (N): H 7.960 7.960 8.060 -0.100 N HA C CA CB H RESID 3 (T): -1.170 ----- 1.858 0.553 0.579 -0.160 RESID 4 (L): -0.043 ----- 2.127 1.016 -1.781 0.012 RESID 5 (E): -1.379 ----- 0.832 1.026 -1.200 -0.251 RESID 6 (A): 0.746 ----- 1.733 1.495 -0.777 0.145 RESID 7 (Q): -1.439 ----- 1.339 1.029 -1.190 -0.431 RESID 8 (T): 1.282 ----- 1.566 1.500 -1.576 -0.328 RESID 9 (Q): 2.292 ----- 1.427 0.503 -2.158 -0.160 RESID 10 (G): -2.661 ----- ----- -0.628 ----- -0.342 RESID 11 (P): ----- -0.079 0.746 1.358 -1.408 ----- RESID 12 (G): -4.816 ----- ----- -0.597 ----- -0.235 RESID 13 (S): -7.392 -0.166 2.271 -0.073 -1.466 -0.664 RESID 14 (M): 0.828 -0.232 ----- 0.620 -1.214 1.130 RESID 15 (I): 2.501 -0.279 0.359 -0.990 -2.235 0.201 RESID 16 (E): 1.847 0.112 -0.519 -1.116 2.162 -0.539 RESID 17 (Q): -1.787 0.541 1.091 -0.404 0.752 0.592 RESID 18 (I): -6.408 ----- 0.438 -1.650 ----- 0.436 RESID 19 (G): ----- ----- 0.775 -1.635 ----- ----- RESID 20 (D): -0.099 -0.076 4.246 3.726 ----- -0.314 RESID 21 (S): -4.112 -0.365 ----- 2.745 -1.742 0.562 RESID 22 (E): -6.605 0.404 0.041 -1.805 1.643 -0.869 RESID 23 (F): 1.894 -1.084 1.622 5.489 1.637 -0.316 RESID 24 (D): -7.542 -0.400 3.867 4.421 -3.829 0.237 RESID 25 (N): -3.158 -0.942 0.562 2.249 0.039 ----- RESID 26 (K): -6.567 -0.690 0.372 2.151 -2.538 -1.070 RESID 27 (V): -2.316 -0.470 2.419 2.608 ----- -0.551 RESID 28 (T): -3.668 -0.344 -0.521 0.692 -0.509 -1.377 RESID 29 (S): 0.618 0.131 -1.399 -1.237 0.427 0.269 RESID 30 (C): 1.153 -0.374 -1.831 10.355 0.983 -1.385 RESID 31 (N): 3.599 0.887 -1.128 -4.454 0.156 0.640 RESID 32 (D): 2.365 0.659 -2.394 -3.218 2.133 -0.970 RESID 33 (N): -2.278 -0.273 -2.736 -1.279 -0.890 1.621 RESID 34 (I): 5.185 -0.301 -1.432 -2.739 -1.981 0.148 RESID 35 (L): 6.438 0.601 -3.964 -3.013 -0.004 0.166 RESID 36 (I): 8.899 1.194 -2.021 -4.717 2.322 1.711 RESID 37 (L): 8.354 1.014 -1.254 -1.861 2.436 1.741 RESID 38 (V): -3.938 0.625 -1.496 -1.950 2.647 2.051 RESID 39 (D): 0.903 0.505 ----- -2.293 -2.280 0.969 RESID 40 (F): 0.094 ----- ----- ----- ----- 1.015 RESID 53 (P): ----- -0.084 ----- 2.936 -3.388 ----- RESID 54 (Q): -4.215 -0.505 5.593 3.190 ----- -1.110 RESID 55 (L): ----- -0.459 2.562 1.218 -1.633 ----- RESID 56 (E): 1.938 -0.695 3.336 3.438 -1.822 0.379 RESID 57 (K): -3.353 -0.064 4.725 2.002 1.003 -1.199 RESID 58 (L): 3.217 0.048 1.665 2.438 -0.389 -0.559 RESID 59 (A): -3.181 -0.459 1.907 1.085 -1.490 0.615 RESID 60 (Q): -2.548 -0.058 3.115 1.950 0.904 -0.883 RESID 61 (Q): ----- -0.126 0.647 0.579 -0.070 ----- RESID 62 (Y): -0.982 0.696 -2.542 -4.804 0.373 -0.923 RESID 63 (T): -0.596 0.254 -1.039 -0.877 0.884 -0.397 RESID 64 (E): -1.016 0.343 -1.710 -1.197 1.030 0.786 RESID 65 (N): -4.857 0.546 -4.666 -1.793 2.747 -0.406 RESID 66 (V): 1.636 1.615 -3.032 -3.871 4.925 -0.150 RESID 67 (K): 7.755 0.719 -4.863 -5.404 4.526 0.571 RESID 68 (I): 6.991 0.711 -5.320 -3.131 0.456 1.227 RESID 69 (Y): 5.776 1.489 ----- -4.774 4.447 1.456 RESID 73 (I): ----- ----- 3.733 1.659 ----- ----- RESID 74 (E): 1.658 -0.542 3.061 3.857 -3.304 0.752 RESID 75 (D): -10.280 ----- 1.747 2.712 -3.021 -2.072 RESID 76 (N): 0.645 -0.353 0.550 1.515 -0.572 -0.649 RESID 77 (Q): -2.920 -0.072 3.770 2.460 -2.863 0.157 RESID 78 (D): 8.169 -1.294 4.301 7.412 -4.920 1.068 RESID 79 (V): 6.841 -1.107 2.223 6.641 -2.498 -0.581 RESID 80 (A): -4.619 -0.757 1.449 1.128 -2.294 1.025 RESID 81 (T): -1.328 -0.217 2.416 4.375 -1.182 -0.178 RESID 82 (Q): -0.178 -0.185 1.718 -0.052 -1.036 -0.278 RESID 83 (Y): -0.995 -0.109 -0.424 0.369 -0.880 -0.267 RESID 84 (G): 0.616 ----- 1.853 1.299 ----- -0.691 RESID 85 (V): -0.043 -0.551 ----- 1.916 -2.876 0.625 RESID 90 (T): ----- 1.140 -4.217 -1.116 4.971 ----- RESID 91 (I): 10.595 1.469 -0.802 -2.840 1.695 1.824 RESID 92 (L): 6.532 1.056 0.004 -1.538 ----- 1.607 RESID 93 (M): -0.704 1.089 -0.893 0.451 -1.039 -0.224 RESID 94 (F): -1.574 1.116 -1.366 -2.211 4.826 1.576 RESID 95 (K): -3.375 ----- -0.059 -0.125 4.968 0.231 RESID 96 (N): 16.415 0.105 2.142 3.229 -1.147 2.537 RESID 97 (G): ----- ----- 0.052 0.822 ----- ----- RESID 98 (K): -3.350 0.080 0.360 -1.241 -2.376 -0.278 RESID 99 (K): 0.952 -1.484 1.639 1.732 -3.745 0.009 RESID 100 (L): 2.597 -0.212 1.978 1.546 -0.397 0.598 RESID 101 (S): -7.760 -0.508 -0.960 -0.671 -0.174 -1.078 RESID 102 (Q): -3.396 0.043 -0.990 0.502 -1.384 -0.704 RESID 103 (V): 3.548 0.003 -0.696 -0.883 -0.193 0.329 RESID 104 (I): 1.697 ----- 0.780 -0.729 1.919 -0.086 RESID 105 (G): 12.252 ----- -1.208 -1.899 ----- -0.029 RESID 106 (A): -2.314 -0.290 0.202 0.009 -4.168 0.530 RESID 107 (D): -2.534 -0.195 1.015 -1.819 -0.589 -1.074 RESID 108 (I): 4.079 -0.446 0.363 -0.078 0.230 0.219 RESID 109 (S): 7.068 -0.359 5.401 3.677 -3.520 0.841 RESID 110 (K): 2.750 -0.724 ----- 2.952 -2.408 -1.147 RESID 111 (I): -5.827 -0.448 2.550 0.886 -2.477 -0.585 RESID 112 (I): -6.763 -0.995 1.657 5.161 -0.258 -0.096 RESID 113 (S): -9.049 -0.218 4.325 4.290 ----- -0.655 RESID 114 (E): -2.609 -0.541 4.797 2.400 -3.028 -0.480 RESID 115 (I): -1.991 -0.917 2.159 5.511 -2.092 0.512 RESID 116 (N): -8.880 -0.095 1.983 1.145 -1.451 -0.587 RESID 117 (N): -1.649 0.221 -1.227 -1.881 0.935 -0.392 RESID 118 (N): -5.911 0.387 -2.795 -0.894 3.889 -0.002 RESID 119 (I): -0.771 0.552 -2.828 -2.731 1.695 -0.486 RESID 120 (N): 10.323 -0.032 ----- -0.974 2.354 -0.100 DATA CS_STAT_INFO N RMS: 4.964 ppm Count: 92 Average Difference: 0.043 +/- 4.991 ppm DATA CS_STAT_INFO HA RMS: 0.626 ppm Count: 92 Average Difference: 0.004 +/- 0.629 ppm DATA CS_STAT_INFO C RMS: 2.414 ppm Count: 89 Average Difference: -0.562 +/- 2.361 ppm DATA CS_STAT_INFO CA RMS: 2.799 ppm Count: 99 Average Difference: -0.501 +/- 2.768 ppm DATA CS_STAT_INFO CB RMS: 2.304 ppm Count: 85 Average Difference: 0.315 +/- 2.296 ppm DATA CS_STAT_INFO HN RMS: 0.862 ppm Count: 91 Average Difference: -0.056 +/- 0.865 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 109.783 0.117 RESID 2 (G): C 174.400 174.400 175.071 -0.671 RESID 2 (G): CA 45.600 45.600 45.592 0.008 RESID 2 (G): H 8.480 8.480 8.543 -0.063 RESID 3 (T): N 113.700 113.700 111.838 1.862 RESID 3 (T): C 174.900 174.900 173.336 1.564 RESID 3 (T): CA 62.400 62.400 61.440 0.960 RESID 3 (T): CB 70.000 70.000 70.147 -0.147 RESID 3 (T): H 8.090 8.090 7.731 0.359 RESID 4 (L): N 124.100 124.100 122.406 1.694 RESID 4 (L): C 177.600 177.600 175.594 2.006 RESID 4 (L): CA 55.700 55.700 53.086 2.614 RESID 4 (L): CB 42.300 42.300 41.581 0.719 RESID 4 (L): H 8.400 8.400 7.832 0.568 RESID 5 (E): N 121.600 121.600 120.896 0.704 RESID 5 (E): C 176.500 176.500 176.168 0.332 RESID 5 (E): CA 57.000 57.000 55.332 1.668 RESID 5 (E): CB 29.900 29.900 31.872 -1.972 RESID 5 (E): H 8.430 8.430 8.063 0.367 RESID 6 (A): N 124.500 124.500 120.292 4.208 RESID 6 (A): C 177.900 177.900 175.894 2.006 RESID 6 (A): CA 52.900 52.900 52.361 0.539 RESID 6 (A): CB 19.200 19.200 16.962 2.238 RESID 6 (A): H 8.330 8.330 8.184 0.146 RESID 7 (Q): N 119.200 119.200 119.091 0.109 RESID 7 (Q): C 176.400 176.400 176.221 0.179 RESID 7 (Q): CA 56.000 56.000 55.852 0.148 RESID 7 (Q): CB 29.200 29.200 29.023 0.176 RESID 7 (Q): H 8.400 8.400 8.066 0.334 RESID 8 (T): N 115.100 115.100 120.023 -4.923 RESID 8 (T): C 174.500 174.500 175.936 -1.436 RESID 8 (T): CA 62.300 62.300 61.120 1.181 RESID 8 (T): CB 70.000 70.000 70.392 -0.392 RESID 8 (T): H 8.210 8.210 8.582 -0.372 RESID 9 (Q): N 122.300 122.300 121.313 0.987 RESID 9 (Q): C 176.100 176.100 176.072 0.028 RESID 9 (Q): CA 55.900 55.900 57.535 -1.635 RESID 9 (Q): CB 29.500 29.500 29.053 0.447 RESID 9 (Q): H 8.470 8.470 8.917 -0.447 RESID 10 (G): N 110.300 110.300 107.183 3.117 RESID 10 (G): CA 44.400 44.400 45.062 -0.662 RESID 10 (G): H 8.360 8.360 7.833 0.527 RESID 11 (P): HA 4.440 4.440 4.664 -0.224 RESID 11 (P): C 177.800 177.800 177.113 0.687 RESID 11 (P): CA 63.300 63.300 61.964 1.337 RESID 11 (P): CB 32.000 32.000 33.438 -1.438 RESID 12 (G): N 109.600 109.600 110.070 -0.470 RESID 12 (G): CA 44.900 44.900 45.388 -0.488 RESID 12 (G): H 8.600 8.600 8.654 -0.054 RESID 13 (S): N 114.700 114.700 117.976 -3.276 RESID 13 (S): HA 4.510 4.510 4.696 -0.186 RESID 13 (S): C 175.300 175.300 173.601 1.699 RESID 13 (S): CA 57.800 57.800 57.043 0.757 RESID 13 (S): CB 62.300 62.300 65.970 -3.670 RESID 13 (S): H 8.130 8.130 7.978 0.152 RESID 14 (M): N 124.300 124.300 119.541 4.759 RESID 14 (M): HA 4.470 4.470 4.524 -0.054 RESID 14 (M): CA 55.700 55.700 55.407 0.292 RESID 14 (M): CB 32.700 32.700 33.123 -0.423 RESID 14 (M): H 9.430 9.430 8.468 0.962 RESID 15 (I): N 122.600 122.600 121.319 1.281 RESID 15 (I): HA 4.010 4.010 4.067 -0.057 RESID 15 (I): C 175.300 175.300 175.260 0.040 RESID 15 (I): CA 60.700 60.700 61.903 -1.203 RESID 15 (I): CB 37.500 37.500 36.246 1.254 RESID 15 (I): H 8.520 8.520 8.437 0.083 RESID 16 (E): N 129.300 129.300 120.104 9.196 RESID 16 (E): HA 4.370 4.370 4.578 -0.208 RESID 16 (E): C 175.500 175.500 176.072 -0.572 RESID 16 (E): CA 56.100 56.100 56.005 0.095 RESID 16 (E): CB 31.400 31.400 30.616 0.783 RESID 16 (E): H 8.220 8.220 8.172 0.048 RESID 17 (Q): N 124.500 124.500 124.021 0.479 RESID 17 (Q): HA 5.120 5.120 4.585 0.535 RESID 17 (Q): C 176.000 176.000 175.435 0.565 RESID 17 (Q): CA 55.200 55.200 55.808 -0.608 RESID 17 (Q): CB 30.400 30.400 30.482 -0.082 RESID 17 (Q): H 8.810 8.810 8.553 0.257 RESID 18 (I): N 118.700 118.700 122.295 -3.595 RESID 18 (I): C 174.400 174.400 174.086 0.314 RESID 18 (I): CA 59.600 59.600 61.041 -1.441 RESID 18 (I): H 8.840 8.840 8.486 0.354 RESID 19 (G): C 174.800 174.800 174.829 -0.029 RESID 19 (G): CA 43.100 43.100 44.547 -1.447 RESID 20 (D): N 119.100 119.100 119.158 -0.058 RESID 20 (D): HA 4.590 4.590 4.609 -0.019 RESID 20 (D): C 179.900 179.900 176.277 3.623 RESID 20 (D): CA 58.000 58.000 54.706 3.294 RESID 20 (D): H 8.090 8.090 8.759 -0.669 RESID 21 (S): N 112.000 112.000 114.876 -2.876 RESID 21 (S): HA 4.320 4.320 4.915 -0.595 RESID 21 (S): CA 60.700 60.700 57.587 3.113 RESID 21 (S): CB 62.500 62.500 65.447 -2.947 RESID 21 (S): H 8.750 8.750 7.823 0.927 RESID 22 (E): N 119.000 119.000 121.184 -2.184 RESID 22 (E): HA 4.580 4.580 4.443 0.137 RESID 22 (E): C 176.000 176.000 177.059 -1.059 RESID 22 (E): CA 56.200 56.200 57.203 -1.003 RESID 22 (E): CB 31.600 31.600 30.718 0.882 RESID 22 (E): H 7.660 7.660 9.069 -1.409 RESID 23 (F): N 120.900 120.900 120.142 0.758 RESID 23 (F): HA 3.570 3.570 4.414 -0.844 RESID 23 (F): C 176.500 176.500 175.364 1.136 RESID 23 (F): CA 63.100 63.100 58.078 5.022 RESID 23 (F): CB 40.700 40.700 39.377 1.323 RESID 23 (F): H 7.490 7.490 7.860 -0.370 RESID 24 (D): N 118.500 118.500 126.638 -8.138 RESID 24 (D): HA 4.630 4.630 4.993 -0.363 RESID 24 (D): C 178.400 178.400 174.832 3.568 RESID 24 (D): CA 56.700 56.700 52.216 4.484 RESID 24 (D): CB 40.200 40.200 43.830 -3.630 RESID 24 (D): H 8.900 8.900 8.850 0.050 RESID 25 (N): N 117.200 117.200 119.950 -2.750 RESID 25 (N): HA 4.200 4.200 4.935 -0.735 RESID 25 (N): C 176.400 176.400 175.464 0.936 RESID 25 (N): CA 56.000 56.000 53.033 2.967 RESID 25 (N): CB 39.000 39.000 40.127 -1.127 RESID 26 (K): N 112.800 112.800 117.345 -4.545 RESID 26 (K): HA 4.000 4.000 4.696 -0.696 RESID 26 (K): C 175.500 175.500 174.670 0.830 RESID 26 (K): CA 56.300 56.300 53.931 2.369 RESID 26 (K): CB 33.000 33.000 35.738 -2.738 RESID 26 (K): H 7.730 7.730 8.695 -0.965 RESID 27 (V): N 114.500 114.500 117.103 -2.603 RESID 27 (V): HA 4.040 4.040 4.440 -0.400 RESID 27 (V): C 177.900 177.900 175.318 2.582 RESID 27 (V): CA 63.700 63.700 60.784 2.916 RESID 27 (V): H 7.680 7.680 8.200 -0.520 RESID 28 (T): N 110.000 110.000 113.513 -3.513 RESID 28 (T): HA 3.710 3.710 3.997 -0.287 RESID 28 (T): C 175.800 175.800 175.905 -0.105 RESID 28 (T): CA 65.200 65.200 64.638 0.562 RESID 28 (T): CB 68.100 68.100 68.495 -0.395 RESID 28 (T): H 7.010 7.010 8.489 -1.479 RESID 29 (S): N 113.600 113.600 113.915 -0.315 RESID 29 (S): HA 4.480 4.480 4.326 0.154 RESID 29 (S): C 174.200 174.200 175.351 -1.151 RESID 29 (S): CA 58.500 58.500 60.297 -1.797 RESID 29 (S): CB 63.300 63.300 63.269 0.031 RESID 29 (S): H 8.350 8.350 8.166 0.184 RESID 30 (C): N 120.000 120.000 117.963 2.037 RESID 30 (C): HA 4.120 4.120 4.611 -0.491 RESID 30 (C): C 174.200 174.200 175.645 -1.445 RESID 30 (C): CA 69.700 69.700 58.347 11.353 RESID 30 (C): CB 27.800 27.800 27.139 0.661 RESID 30 (C): H 6.810 6.810 7.417 -0.607 RESID 31 (N): N 124.300 124.300 121.330 2.970 RESID 31 (N): HA 5.110 5.110 4.198 0.912 RESID 31 (N): C 174.900 174.900 176.045 -1.145 RESID 31 (N): CA 52.400 52.400 57.138 -4.738 RESID 31 (N): CB 38.500 38.500 38.386 0.114 RESID 31 (N): H 8.760 8.760 7.918 0.842 RESID 32 (D): N 119.000 119.000 116.756 2.244 RESID 32 (D): HA 4.560 4.560 3.792 0.768 RESID 32 (D): C 176.600 176.600 177.929 -1.329 RESID 32 (D): CA 53.500 53.500 56.575 -3.075 RESID 32 (D): CB 42.000 42.000 39.304 2.696 RESID 32 (D): H 7.720 7.720 8.711 -0.991 RESID 33 (N): N 115.400 115.400 117.258 -1.858 RESID 33 (N): HA 4.170 4.170 4.350 -0.180 RESID 33 (N): C 173.700 173.700 176.087 -2.387 RESID 33 (N): CA 54.300 54.300 55.919 -1.619 RESID 33 (N): CB 37.800 37.800 38.712 -0.912 RESID 33 (N): H 9.750 9.750 8.208 1.542 RESID 34 (I): N 120.700 120.700 114.266 6.434 RESID 34 (I): HA 4.020 4.020 4.231 -0.211 RESID 34 (I): C 175.500 175.500 176.441 -0.941 RESID 34 (I): CA 59.400 59.400 61.781 -2.381 RESID 34 (I): CB 37.500 37.500 38.906 -1.406 RESID 34 (I): H 7.850 7.850 7.577 0.273 RESID 35 (L): N 128.400 128.400 120.958 7.442 RESID 35 (L): HA 4.670 4.670 4.088 0.582 RESID 35 (L): C 173.700 173.700 178.724 -5.024 RESID 35 (L): CA 54.900 54.900 57.327 -2.427 RESID 35 (L): CB 42.400 42.400 42.124 0.276 RESID 35 (L): H 8.100 8.100 7.896 0.204 RESID 36 (I): N 128.800 128.800 121.267 7.533 RESID 36 (I): HA 5.050 5.050 3.797 1.253 RESID 36 (I): C 175.800 175.800 177.441 -1.641 RESID 36 (I): CA 59.800 59.800 64.643 -4.843 RESID 36 (I): CB 39.900 39.900 37.095 2.805 RESID 36 (I): H 9.320 9.320 7.565 1.755 RESID 37 (L): N 129.600 129.600 120.857 8.743 RESID 37 (L): HA 5.270 5.270 4.172 1.098 RESID 37 (L): C 175.500 175.500 176.885 -1.385 RESID 37 (L): CA 54.000 54.000 56.012 -2.012 RESID 37 (L): CB 44.800 44.800 42.140 2.660 RESID 37 (L): H 9.400 9.400 7.603 1.797 RESID 38 (V): N 120.100 120.100 123.439 -3.339 RESID 38 (V): HA 4.590 4.590 3.899 0.691 RESID 38 (V): C 174.000 174.000 175.222 -1.222 RESID 38 (V): CA 61.100 61.100 64.554 -3.454 RESID 38 (V): CB 33.500 33.500 31.563 1.937 RESID 38 (V): H 9.440 9.440 7.497 1.943 RESID 39 (D): N 125.600 125.600 125.936 -0.336 RESID 39 (D): HA 5.170 5.170 4.754 0.416 RESID 39 (D): CA 51.900 51.900 54.469 -2.569 RESID 39 (D): CB 38.800 38.800 41.243 -2.443 RESID 39 (D): H 9.240 9.240 8.444 0.796 RESID 40 (F): N 119.600 119.600 119.158 0.442 RESID 40 (F): H 8.860 8.860 7.970 0.890 RESID 53 (P): HA 4.410 4.410 4.808 -0.398 RESID 53 (P): CA 65.500 65.500 62.392 3.108 RESID 53 (P): CB 30.800 30.800 31.395 -0.595 RESID 54 (Q): N 115.300 115.300 123.454 -8.154 RESID 54 (Q): HA 4.200 4.200 4.355 -0.155 RESID 54 (Q): C 179.400 179.400 174.227 5.173 RESID 54 (Q): CA 58.000 58.000 56.775 1.226 RESID 54 (Q): H 7.080 7.080 8.187 -1.107 RESID 55 (L): HA 3.990 3.990 4.525 -0.535 RESID 55 (L): C 178.700 178.700 176.672 2.028 RESID 55 (L): CA 57.300 57.300 55.385 1.915 RESID 55 (L): CB 41.300 41.300 41.984 -0.684 RESID 56 (E): N 118.900 118.900 119.156 -0.256 RESID 56 (E): HA 3.840 3.840 4.290 -0.450 RESID 56 (E): C 179.100 179.100 178.264 0.836 RESID 56 (E): CA 59.500 59.500 56.406 3.094 RESID 56 (E): CB 29.000 29.000 30.309 -1.309 RESID 56 (E): H 8.150 8.150 8.236 -0.086 RESID 57 (K): N 117.000 117.000 119.872 -2.872 RESID 57 (K): HA 4.070 4.070 4.298 -0.228 RESID 57 (K): C 179.800 179.800 176.739 3.061 RESID 57 (K): CA 59.000 59.000 57.630 1.370 RESID 57 (K): CB 31.900 31.900 32.352 -0.452 RESID 57 (K): H 7.160 7.160 8.519 -1.359 RESID 58 (L): N 119.900 119.900 123.293 -3.393 RESID 58 (L): HA 4.200 4.200 4.392 -0.192 RESID 58 (L): C 178.700 178.700 175.759 2.941 RESID 58 (L): CA 57.700 57.700 54.689 3.011 RESID 58 (L): CB 41.700 41.700 40.860 0.840 RESID 58 (L): H 7.650 7.650 8.174 -0.524 RESID 59 (A): N 120.700 120.700 122.136 -1.436 RESID 59 (A): HA 3.860 3.860 4.859 -0.999 RESID 59 (A): C 180.000 180.000 176.518 3.482 RESID 59 (A): CA 54.600 54.600 50.810 3.790 RESID 59 (A): CB 18.000 18.000 21.078 -3.078 RESID 59 (A): H 8.440 8.440 7.833 0.607 RESID 60 (Q): N 113.100 113.100 115.863 -2.763 RESID 60 (Q): HA 4.060 4.060 4.683 -0.623 RESID 60 (Q): C 177.800 177.800 173.971 3.829 RESID 60 (Q): CA 57.500 57.500 54.865 2.635 RESID 60 (Q): CB 28.800 28.800 28.174 0.626 RESID 60 (Q): H 7.340 7.340 8.805 -1.465 RESID 61 (Q): HA 4.030 4.030 4.332 -0.302 RESID 61 (Q): C 177.300 177.300 176.606 0.694 RESID 61 (Q): CA 57.800 57.800 56.941 0.859 RESID 61 (Q): CB 29.000 29.000 29.252 -0.252 RESID 62 (Y): N 117.300 117.300 118.932 -1.632 RESID 62 (Y): HA 4.980 4.980 4.302 0.678 RESID 62 (Y): C 175.800 175.800 178.325 -2.525 RESID 62 (Y): CA 57.100 57.100 61.409 -4.309 RESID 62 (Y): CB 37.900 37.900 37.749 0.151 RESID 62 (Y): H 7.950 7.950 8.741 -0.791 RESID 63 (T): N 111.900 111.900 112.440 -0.540 RESID 63 (T): HA 4.190 4.190 4.058 0.132 RESID 63 (T): C 175.700 175.700 176.932 -1.232 RESID 63 (T): CA 64.600 64.600 65.614 -1.014 RESID 63 (T): CB 69.200 69.200 67.926 1.274 RESID 63 (T): H 7.110 7.110 7.628 -0.518 RESID 64 (E): N 117.500 117.500 118.651 -1.151 RESID 64 (E): HA 4.300 4.300 3.976 0.324 RESID 64 (E): C 177.400 177.400 178.999 -1.599 RESID 64 (E): CA 58.000 58.000 59.360 -1.360 RESID 64 (E): CB 30.100 30.100 29.155 0.945 RESID 64 (E): H 8.610 8.610 7.786 0.824 RESID 65 (N): N 113.300 113.300 118.520 -5.220 RESID 65 (N): HA 4.990 4.990 4.459 0.531 RESID 65 (N): C 173.600 173.600 178.292 -4.692 RESID 65 (N): CA 54.000 54.000 55.545 -1.545 RESID 65 (N): CB 41.100 41.100 38.239 2.861 RESID 65 (N): H 8.050 8.050 8.148 -0.098 RESID 66 (V): N 119.200 119.200 117.487 1.713 RESID 66 (V): HA 5.540 5.540 3.895 1.645 RESID 66 (V): C 174.900 174.900 178.120 -3.220 RESID 66 (V): CA 59.900 59.900 64.421 -4.521 RESID 66 (V): CB 35.700 35.700 30.809 4.891 RESID 66 (V): H 7.890 7.890 8.055 -0.165 RESID 67 (K): N 127.600 127.600 119.596 8.004 RESID 67 (K): HA 4.560 4.560 3.883 0.677 RESID 67 (K): C 173.600 173.600 178.605 -5.005 RESID 67 (K): CA 54.100 54.100 59.401 -5.301 RESID 67 (K): CB 36.200 36.200 31.668 4.532 RESID 67 (K): H 8.700 8.700 8.184 0.516 RESID 68 (I): N 123.200 123.200 115.794 7.406 RESID 68 (I): HA 4.580 4.580 3.881 0.699 RESID 68 (I): C 173.900 173.900 179.066 -5.166 RESID 68 (I): CA 60.500 60.500 63.432 -2.933 RESID 68 (I): CB 38.500 38.500 38.002 0.498 RESID 68 (I): H 8.770 8.770 7.569 1.201 RESID 69 (Y): N 124.400 124.400 118.406 5.994 RESID 69 (Y): HA 5.660 5.660 4.200 1.460 RESID 69 (Y): CA 55.600 55.600 60.194 -4.594 RESID 69 (Y): CB 43.400 43.400 39.063 4.337 RESID 69 (Y): H 9.060 9.060 7.632 1.428 RESID 73 (I): C 177.400 177.400 173.785 3.615 RESID 73 (I): CA 62.600 62.600 61.254 1.346 RESID 74 (E): N 121.800 121.800 118.923 2.877 RESID 74 (E): HA 4.280 4.280 4.821 -0.541 RESID 74 (E): C 177.800 177.800 174.258 3.542 RESID 74 (E): CA 58.900 58.900 55.270 3.630 RESID 74 (E): CB 29.700 29.700 33.132 -3.432 RESID 74 (E): H 8.560 8.560 7.777 0.783 RESID 75 (D): N 114.200 114.200 125.088 -10.888 RESID 75 (D): C 175.800 175.800 173.946 1.854 RESID 75 (D): CA 54.000 54.000 51.684 2.317 RESID 75 (D): CB 42.800 42.800 45.084 -2.284 RESID 75 (D): H 6.840 6.840 8.804 -1.964 RESID 76 (N): N 118.400 118.400 119.495 -1.095 RESID 76 (N): HA 5.020 5.020 5.433 -0.413 RESID 76 (N): C 174.000 174.000 173.388 0.612 RESID 76 (N): CA 53.700 53.700 52.286 1.414 RESID 76 (N): CB 41.600 41.600 42.071 -0.471 RESID 76 (N): H 7.600 7.600 8.192 -0.592 RESID 77 (Q): N 122.000 122.000 123.777 -1.777 RESID 77 (Q): HA 4.740 4.740 4.940 -0.200 RESID 77 (Q): C 177.800 177.800 174.348 3.452 RESID 77 (Q): CA 56.400 56.400 53.971 2.429 RESID 77 (Q): CB 30.600 30.600 33.374 -2.774 RESID 77 (Q): H 9.040 9.040 9.010 0.030 RESID 78 (D): N 125.900 125.900 118.861 7.039 RESID 78 (D): HA 4.410 4.410 5.883 -1.473 RESID 78 (D): C 178.900 178.900 175.740 3.160 RESID 78 (D): CA 58.700 58.700 51.384 7.316 RESID 78 (D): CB 40.000 40.000 44.977 -4.977 RESID 78 (D): H 10.210 10.210 9.265 0.945 RESID 79 (V): N 123.800 123.800 115.671 8.129 RESID 79 (V): HA 3.490 3.490 4.780 -1.290 RESID 79 (V): C 178.400 178.400 174.734 3.666 RESID 79 (V): CA 66.500 66.500 60.559 5.941 RESID 79 (V): CB 30.500 30.500 32.901 -2.401 RESID 79 (V): H 8.130 8.130 8.319 -0.189 RESID 80 (A): N 121.800 121.800 129.999 -8.199 RESID 80 (A): HA 3.510 3.510 4.300 -0.790 RESID 80 (A): C 179.600 179.600 176.248 3.352 RESID 80 (A): CA 54.900 54.900 52.532 2.368 RESID 80 (A): CB 17.300 17.300 19.970 -2.670 RESID 80 (A): H 9.250 9.250 8.017 1.233 RESID 81 (T): N 113.200 113.200 119.427 -6.227 RESID 81 (T): HA 3.960 3.960 4.747 -0.787 RESID 81 (T): C 177.700 177.700 173.497 4.203 RESID 81 (T): CA 66.400 66.400 60.858 5.542 RESID 81 (T): CB 68.500 68.500 68.978 -0.478 RESID 81 (T): H 7.990 7.990 8.347 -0.357 RESID 82 (Q): N 123.800 123.800 126.945 -3.145 RESID 82 (Q): HA 3.850 3.850 4.211 -0.361 RESID 82 (Q): C 177.900 177.900 175.887 2.013 RESID 82 (Q): CA 58.900 58.900 57.880 1.020 RESID 82 (Q): CB 28.000 28.000 29.148 -1.148 RESID 82 (Q): H 8.170 8.170 8.784 -0.614 RESID 83 (Y): N 112.900 112.900 116.855 -3.955 RESID 83 (Y): HA 4.430 4.430 4.615 -0.185 RESID 83 (Y): C 175.300 175.300 174.778 0.522 RESID 83 (Y): CA 59.000 59.000 58.142 0.857 RESID 83 (Y): CB 38.500 38.500 39.681 -1.181 RESID 83 (Y): H 7.780 7.780 8.273 -0.493 RESID 84 (G): N 110.200 110.200 107.701 2.499 RESID 84 (G): C 175.300 175.300 172.345 2.955 RESID 84 (G): CA 47.100 47.100 45.214 1.887 RESID 84 (G): H 7.670 7.670 7.586 0.084 RESID 85 (V): N 121.300 121.300 118.116 3.184 RESID 85 (V): HA 3.870 3.870 4.374 -0.504 RESID 85 (V): CA 63.000 63.000 61.867 1.133 RESID 85 (V): CB 30.500 30.500 33.338 -2.838 RESID 85 (V): H 8.500 8.500 8.445 0.055 RESID 90 (T): HA 5.170 5.170 3.996 1.174 RESID 90 (T): C 172.300 172.300 176.699 -4.399 RESID 90 (T): CA 63.500 63.500 64.704 -1.204 RESID 90 (T): CB 73.300 73.300 68.509 4.791 RESID 91 (I): N 126.600 126.600 117.310 9.290 RESID 91 (I): HA 5.590 5.590 4.021 1.569 RESID 91 (I): C 175.900 175.900 176.716 -0.816 RESID 91 (I): CA 58.400 58.400 61.908 -3.508 RESID 91 (I): CB 40.000 40.000 38.091 1.909 RESID 91 (I): H 9.340 9.340 7.710 1.630 RESID 92 (L): N 125.700 125.700 118.540 7.160 RESID 92 (L): HA 5.120 5.120 4.007 1.113 RESID 92 (L): C 176.100 176.100 176.688 -0.588 RESID 92 (L): CA 53.100 53.100 54.922 -1.822 RESID 92 (L): H 9.120 9.120 7.674 1.446 RESID 93 (M): N 117.700 117.700 120.112 -2.412 RESID 93 (M): HA 5.860 5.860 4.773 1.087 RESID 93 (M): C 174.400 174.400 175.258 -0.858 RESID 93 (M): CA 54.400 54.400 53.219 1.181 RESID 93 (M): CB 34.100 34.100 30.506 3.594 RESID 93 (M): H 8.080 8.080 8.255 -0.175 RESID 94 (F): N 123.300 123.300 123.950 -0.650 RESID 94 (F): HA 5.570 5.570 4.371 1.199 RESID 94 (F): C 174.800 174.800 175.925 -1.125 RESID 94 (F): CA 55.900 55.900 60.041 -4.141 RESID 94 (F): CB 44.800 44.800 39.290 5.510 RESID 94 (F): H 9.990 9.990 8.015 1.975 RESID 95 (K): N 117.100 117.100 118.808 -1.708 RESID 95 (K): C 176.500 176.500 175.142 1.358 RESID 95 (K): CA 57.500 57.500 55.684 1.816 RESID 95 (K): CB 37.200 37.200 33.215 3.985 RESID 95 (K): H 8.630 8.630 8.098 0.532 RESID 96 (N): N 130.400 130.400 114.286 16.114 RESID 96 (N): HA 4.820 4.820 4.396 0.424 RESID 96 (N): C 175.900 175.900 172.818 3.082 RESID 96 (N): CA 54.500 54.500 51.788 2.712 RESID 96 (N): CB 36.900 36.900 37.554 -0.654 RESID 96 (N): H 10.190 10.190 8.208 1.982 RESID 97 (G): C 173.700 173.700 173.080 0.620 RESID 97 (G): CA 46.000 46.000 44.122 1.878 RESID 98 (K): N 120.300 120.300 121.537 -1.237 RESID 98 (K): HA 4.740 4.740 4.684 0.056 RESID 98 (K): C 175.500 175.500 174.634 0.866 RESID 98 (K): CA 54.700 54.700 55.836 -1.136 RESID 98 (K): CB 34.200 34.200 36.641 -2.441 RESID 98 (K): H 7.840 7.840 7.689 0.151 RESID 99 (K): N 124.900 124.900 120.826 4.074 RESID 99 (K): HA 3.610 3.610 5.191 -1.581 RESID 99 (K): C 176.300 176.300 174.514 1.786 RESID 99 (K): CA 56.600 56.600 54.989 1.611 RESID 99 (K): CB 31.500 31.500 36.548 -5.048 RESID 99 (K): H 8.880 8.880 8.967 -0.087 RESID 100 (L): N 128.800 128.800 124.340 4.460 RESID 100 (L): HA 4.440 4.440 4.609 -0.169 RESID 100 (L): C 177.400 177.400 175.179 2.221 RESID 100 (L): CA 55.300 55.300 53.359 1.941 RESID 100 (L): CB 44.100 44.100 45.525 -1.425 RESID 100 (L): H 9.320 9.320 8.672 0.648 RESID 101 (S): N 109.000 109.000 116.854 -7.854 RESID 101 (S): HA 4.550 4.550 5.020 -0.470 RESID 101 (S): C 172.400 172.400 173.272 -0.872 RESID 101 (S): CA 57.200 57.200 57.574 -0.374 RESID 101 (S): CB 64.400 64.400 64.352 0.048 RESID 101 (S): H 7.260 7.260 8.655 -1.395 RESID 102 (Q): N 119.900 119.900 123.154 -3.254 RESID 102 (Q): HA 5.220 5.220 5.634 -0.414 RESID 102 (Q): C 173.800 173.800 175.146 -1.346 RESID 102 (Q): CA 54.400 54.400 53.452 0.949 RESID 102 (Q): CB 31.800 31.800 33.027 -1.227 RESID 102 (Q): H 8.230 8.230 8.882 -0.652 RESID 103 (V): N 123.800 123.800 120.405 3.395 RESID 103 (V): HA 4.330 4.330 4.405 -0.075 RESID 103 (V): C 174.600 174.600 175.366 -0.766 RESID 103 (V): CA 61.700 61.700 62.492 -0.791 RESID 103 (V): CB 34.600 34.600 34.835 -0.235 RESID 103 (V): H 9.310 9.310 9.156 0.154 RESID 104 (I): N 129.400 129.400 128.001 1.399 RESID 104 (I): C 176.400 176.400 175.949 0.451 RESID 104 (I): CA 61.500 61.500 62.695 -1.195 RESID 104 (I): CB 38.700 38.700 37.126 1.574 RESID 104 (I): H 8.970 8.970 9.114 -0.144 RESID 105 (G): N 115.400 115.400 104.498 10.902 RESID 105 (G): C 172.700 172.700 173.482 -0.782 RESID 105 (G): CA 43.700 43.700 45.520 -1.820 RESID 105 (G): H 8.500 8.500 8.578 -0.078 RESID 106 (A): N 120.200 120.200 121.947 -1.747 RESID 106 (A): HA 4.380 4.380 4.679 -0.299 RESID 106 (A): C 176.300 176.300 175.505 0.795 RESID 106 (A): CA 50.500 50.500 50.266 0.234 RESID 106 (A): CB 18.400 18.400 22.789 -4.389 RESID 106 (A): H 8.360 8.360 7.805 0.555 RESID 107 (D): N 121.100 121.100 121.398 -0.298 RESID 107 (D): HA 4.770 4.770 5.397 -0.627 RESID 107 (D): C 176.600 176.600 175.604 0.996 RESID 107 (D): CA 52.600 52.600 53.812 -1.212 RESID 107 (D): CB 40.600 40.600 42.011 -1.411 RESID 107 (D): H 7.610 7.610 8.627 -1.017 RESID 108 (I): N 125.700 125.700 122.163 3.537 RESID 108 (I): HA 4.010 4.010 4.425 -0.415 RESID 108 (I): C 176.400 176.400 175.695 0.705 RESID 108 (I): CA 60.700 60.700 61.593 -0.893 RESID 108 (I): CB 38.300 38.300 39.149 -0.849 RESID 108 (I): H 8.550 8.550 8.483 0.067 RESID 109 (S): N 117.700 117.700 110.901 6.799 RESID 109 (S): HA 4.180 4.180 4.635 -0.455 RESID 109 (S): C 177.300 177.300 171.771 5.529 RESID 109 (S): CA 61.700 61.700 58.303 3.397 RESID 109 (S): CB 62.100 62.100 65.691 -3.591 RESID 109 (S): H 8.330 8.330 7.488 0.842 RESID 110 (K): N 123.200 123.200 120.498 2.702 RESID 110 (K): HA 4.220 4.220 4.906 -0.686 RESID 110 (K): CA 58.100 58.100 55.070 3.030 RESID 110 (K): CB 32.300 32.300 34.414 -2.114 RESID 110 (K): H 7.480 7.480 8.458 -0.978 RESID 111 (I): N 119.300 119.300 125.673 -6.373 RESID 111 (I): HA 4.030 4.030 4.118 -0.088 RESID 111 (I): C 177.200 177.200 174.888 2.312 RESID 111 (I): CA 61.100 61.100 61.250 -0.150 RESID 111 (I): CB 37.800 37.800 39.461 -1.661 RESID 111 (I): H 7.640 7.640 7.920 -0.280 RESID 112 (I): N 118.700 118.700 125.451 -6.751 RESID 112 (I): HA 3.430 3.430 4.255 -0.825 RESID 112 (I): C 177.700 177.700 176.144 1.556 RESID 112 (I): CA 66.100 66.100 60.674 5.426 RESID 112 (I): CB 38.500 38.500 38.746 -0.246 RESID 112 (I): H 8.410 8.410 8.347 0.063 RESID 113 (S): N 113.800 113.800 123.439 -9.639 RESID 113 (S): HA 4.200 4.200 4.206 -0.006 RESID 113 (S): C 177.200 177.200 172.351 4.849 RESID 113 (S): CA 62.000 62.000 57.448 4.552 RESID 113 (S): H 7.920 7.920 8.074 -0.154 RESID 114 (E): N 119.400 119.400 121.607 -2.207 RESID 114 (E): HA 4.150 4.150 4.740 -0.590 RESID 114 (E): C 179.900 179.900 174.960 4.940 RESID 114 (E): CA 58.500 58.500 55.958 2.542 RESID 114 (E): CB 27.300 27.300 30.720 -3.420 RESID 114 (E): H 8.010 8.010 8.428 -0.418 RESID 115 (I): N 121.700 121.700 123.501 -1.801 RESID 115 (I): HA 3.380 3.380 4.433 -1.053 RESID 115 (I): C 178.100 178.100 175.512 2.588 RESID 115 (I): CA 66.000 66.000 60.645 5.355 RESID 115 (I): CB 37.700 37.700 40.671 -2.971 RESID 115 (I): H 8.370 8.370 8.030 0.340 RESID 116 (N): N 116.100 116.100 124.543 -8.443 RESID 116 (N): HA 4.330 4.330 4.473 -0.143 RESID 116 (N): C 177.900 177.900 176.034 1.866 RESID 116 (N): CA 55.900 55.900 54.744 1.156 RESID 116 (N): CB 37.600 37.600 39.133 -1.534 RESID 116 (N): H 8.230 8.230 8.774 -0.544 RESID 117 (N): N 115.400 115.400 116.582 -1.182 RESID 117 (N): HA 4.630 4.630 4.434 0.196 RESID 117 (N): C 176.200 176.200 177.462 -1.262 RESID 117 (N): CA 54.300 54.300 55.955 -1.655 RESID 117 (N): CB 39.100 39.100 38.257 0.843 RESID 117 (N): H 7.930 7.930 8.378 -0.448 RESID 118 (N): N 115.400 115.400 121.480 -6.080 RESID 118 (N): HA 5.010 5.010 4.633 0.377 RESID 118 (N): C 174.400 174.400 177.361 -2.961 RESID 118 (N): CA 54.200 54.200 54.889 -0.689 RESID 118 (N): CB 42.200 42.200 38.397 3.803 RESID 118 (N): H 7.710 7.710 7.552 0.158 RESID 119 (I): N 117.300 117.300 117.990 -0.690 RESID 119 (I): HA 4.320 4.320 3.777 0.543 RESID 119 (I): C 174.900 174.900 177.720 -2.820 RESID 119 (I): CA 62.200 62.200 64.964 -2.764 RESID 119 (I): CB 39.200 39.200 37.519 1.681 RESID 119 (I): H 7.520 7.520 8.021 -0.501 RESID 120 (N): N 124.900 124.900 114.639 10.261 RESID 120 (N): HA 4.510 4.510 4.565 -0.055 RESID 120 (N): CA 55.000 55.000 55.834 -0.834 RESID 120 (N): CB 40.200 40.200 37.787 2.413 RESID 120 (N): H 7.960 7.960 8.110 -0.150 N HA C CA CB H RESID 3 (T): 1.862 ----- 1.564 0.960 -0.147 0.359 RESID 4 (L): 1.694 ----- 2.006 2.614 0.719 0.568 RESID 5 (E): 0.704 ----- 0.332 1.668 -1.972 0.367 RESID 6 (A): 4.208 ----- 2.006 0.539 2.238 0.146 RESID 7 (Q): 0.109 ----- 0.179 0.148 0.176 0.334 RESID 8 (T): -4.923 ----- -1.436 1.181 -0.392 -0.372 RESID 9 (Q): 0.987 ----- 0.028 -1.635 0.447 -0.447 RESID 10 (G): 3.117 ----- ----- -0.662 ----- 0.527 RESID 11 (P): ----- -0.224 0.687 1.337 -1.438 ----- RESID 12 (G): -0.470 ----- ----- -0.488 ----- -0.054 RESID 13 (S): -3.276 -0.186 1.699 0.757 -3.670 0.152 RESID 14 (M): 4.759 -0.054 ----- 0.292 -0.423 0.962 RESID 15 (I): 1.281 -0.057 0.040 -1.203 1.254 0.083 RESID 16 (E): 9.196 -0.208 -0.572 0.095 0.783 0.048 RESID 17 (Q): 0.479 0.535 0.565 -0.608 -0.082 0.257 RESID 18 (I): -3.595 ----- 0.314 -1.441 ----- 0.354 RESID 19 (G): ----- ----- -0.029 -1.447 ----- ----- RESID 20 (D): -0.058 -0.019 3.623 3.294 ----- -0.669 RESID 21 (S): -2.876 -0.595 ----- 3.113 -2.947 0.927 RESID 22 (E): -2.184 0.137 -1.059 -1.003 0.882 -1.409 RESID 23 (F): 0.758 -0.844 1.136 5.022 1.323 -0.370 RESID 24 (D): -8.138 -0.363 3.568 4.484 -3.630 0.050 RESID 25 (N): -2.750 -0.735 0.936 2.967 -1.127 ----- RESID 26 (K): -4.545 -0.696 0.830 2.369 -2.738 -0.965 RESID 27 (V): -2.603 -0.400 2.582 2.916 ----- -0.520 RESID 28 (T): -3.513 -0.287 -0.105 0.562 -0.395 -1.479 RESID 29 (S): -0.315 0.154 -1.151 -1.797 0.031 0.184 RESID 30 (C): 2.037 -0.491 -1.445 11.353 0.661 -0.607 RESID 31 (N): 2.970 0.912 -1.145 -4.738 0.114 0.842 RESID 32 (D): 2.244 0.768 -1.329 -3.075 2.696 -0.991 RESID 33 (N): -1.858 -0.180 -2.387 -1.619 -0.912 1.542 RESID 34 (I): 6.434 -0.211 -0.941 -2.381 -1.406 0.273 RESID 35 (L): 7.442 0.582 -5.024 -2.427 0.276 0.204 RESID 36 (I): 7.533 1.253 -1.641 -4.843 2.805 1.755 RESID 37 (L): 8.743 1.098 -1.385 -2.012 2.660 1.797 RESID 38 (V): -3.339 0.691 -1.222 -3.454 1.937 1.943 RESID 39 (D): -0.336 0.416 ----- -2.569 -2.443 0.796 RESID 40 (F): 0.442 ----- ----- ----- ----- 0.890 RESID 53 (P): ----- -0.398 ----- 3.108 -0.595 ----- RESID 54 (Q): -8.154 -0.155 5.173 1.226 ----- -1.107 RESID 55 (L): ----- -0.535 2.028 1.915 -0.684 ----- RESID 56 (E): -0.256 -0.450 0.836 3.094 -1.309 -0.086 RESID 57 (K): -2.872 -0.228 3.061 1.370 -0.452 -1.359 RESID 58 (L): -3.393 -0.192 2.941 3.011 0.840 -0.524 RESID 59 (A): -1.436 -0.999 3.482 3.790 -3.078 0.607 RESID 60 (Q): -2.763 -0.623 3.829 2.635 0.626 -1.465 RESID 61 (Q): ----- -0.302 0.694 0.859 -0.252 ----- RESID 62 (Y): -1.632 0.678 -2.525 -4.309 0.151 -0.791 RESID 63 (T): -0.540 0.132 -1.232 -1.014 1.274 -0.518 RESID 64 (E): -1.151 0.324 -1.599 -1.360 0.945 0.824 RESID 65 (N): -5.220 0.531 -4.692 -1.545 2.861 -0.098 RESID 66 (V): 1.713 1.645 -3.220 -4.521 4.891 -0.165 RESID 67 (K): 8.004 0.677 -5.005 -5.301 4.532 0.516 RESID 68 (I): 7.406 0.699 -5.166 -2.933 0.498 1.201 RESID 69 (Y): 5.994 1.460 ----- -4.594 4.337 1.428 RESID 73 (I): ----- ----- 3.615 1.346 ----- ----- RESID 74 (E): 2.877 -0.541 3.542 3.630 -3.432 0.783 RESID 75 (D): -10.888 ----- 1.854 2.317 -2.284 -1.964 RESID 76 (N): -1.095 -0.413 0.612 1.414 -0.471 -0.592 RESID 77 (Q): -1.777 -0.200 3.452 2.429 -2.774 0.030 RESID 78 (D): 7.039 -1.473 3.160 7.316 -4.977 0.945 RESID 79 (V): 8.129 -1.290 3.666 5.941 -2.401 -0.189 RESID 80 (A): -8.199 -0.790 3.352 2.368 -2.670 1.233 RESID 81 (T): -6.227 -0.787 4.203 5.542 -0.478 -0.357 RESID 82 (Q): -3.145 -0.361 2.013 1.020 -1.148 -0.614 RESID 83 (Y): -3.955 -0.185 0.522 0.857 -1.181 -0.493 RESID 84 (G): 2.499 ----- 2.955 1.887 ----- 0.084 RESID 85 (V): 3.184 -0.504 ----- 1.133 -2.838 0.055 RESID 90 (T): ----- 1.174 -4.399 -1.204 4.791 ----- RESID 91 (I): 9.290 1.569 -0.816 -3.508 1.909 1.630 RESID 92 (L): 7.160 1.113 -0.588 -1.822 ----- 1.446 RESID 93 (M): -2.412 1.087 -0.858 1.181 3.594 -0.175 RESID 94 (F): -0.650 1.199 -1.125 -4.141 5.510 1.975 RESID 95 (K): -1.708 ----- 1.358 1.816 3.985 0.532 RESID 96 (N): 16.114 0.424 3.082 2.712 -0.654 1.982 RESID 97 (G): ----- ----- 0.620 1.878 ----- ----- RESID 98 (K): -1.237 0.056 0.866 -1.136 -2.441 0.151 RESID 99 (K): 4.074 -1.581 1.786 1.611 -5.048 -0.087 RESID 100 (L): 4.460 -0.169 2.221 1.941 -1.425 0.648 RESID 101 (S): -7.854 -0.470 -0.872 -0.374 0.048 -1.395 RESID 102 (Q): -3.254 -0.414 -1.346 0.949 -1.227 -0.652 RESID 103 (V): 3.395 -0.075 -0.766 -0.791 -0.235 0.154 RESID 104 (I): 1.399 ----- 0.451 -1.195 1.574 -0.144 RESID 105 (G): 10.902 ----- -0.782 -1.820 ----- -0.078 RESID 106 (A): -1.747 -0.299 0.795 0.234 -4.389 0.555 RESID 107 (D): -0.298 -0.627 0.996 -1.212 -1.411 -1.017 RESID 108 (I): 3.537 -0.415 0.705 -0.893 -0.849 0.067 RESID 109 (S): 6.799 -0.455 5.529 3.397 -3.591 0.842 RESID 110 (K): 2.702 -0.686 ----- 3.030 -2.114 -0.978 RESID 111 (I): -6.373 -0.088 2.312 -0.150 -1.661 -0.280 RESID 112 (I): -6.751 -0.825 1.556 5.426 -0.246 0.063 RESID 113 (S): -9.639 -0.006 4.849 4.552 ----- -0.154 RESID 114 (E): -2.207 -0.590 4.940 2.542 -3.420 -0.418 RESID 115 (I): -1.801 -1.053 2.588 5.355 -2.971 0.340 RESID 116 (N): -8.443 -0.143 1.866 1.156 -1.534 -0.544 RESID 117 (N): -1.182 0.196 -1.262 -1.655 0.843 -0.448 RESID 118 (N): -6.080 0.377 -2.961 -0.689 3.803 0.158 RESID 119 (I): -0.690 0.543 -2.820 -2.764 1.681 -0.501 RESID 120 (N): 10.261 -0.055 ----- -0.834 2.413 -0.150 DATA CS_STAT_INFO N RMS: 5.090 ppm Count: 92 Average Difference: -0.264 +/- 5.111 ppm DATA CS_STAT_INFO HA RMS: 0.692 ppm Count: 92 Average Difference: -0.006 +/- 0.696 ppm DATA CS_STAT_INFO C RMS: 2.464 ppm Count: 89 Average Difference: -0.562 +/- 2.412 ppm DATA CS_STAT_INFO CA RMS: 2.918 ppm Count: 99 Average Difference: -0.551 +/- 2.880 ppm DATA CS_STAT_INFO CB RMS: 2.352 ppm Count: 85 Average Difference: 0.210 +/- 2.356 ppm DATA CS_STAT_INFO HN RMS: 0.843 ppm Count: 91 Average Difference: -0.091 +/- 0.842 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 110.111 -0.211 RESID 2 (G): C 174.400 174.400 173.382 1.018 RESID 2 (G): CA 45.600 45.600 45.175 0.425 RESID 2 (G): H 8.480 8.480 8.215 0.265 RESID 3 (T): N 113.700 113.700 111.669 2.031 RESID 3 (T): C 174.900 174.900 173.126 1.774 RESID 3 (T): CA 62.400 62.400 62.113 0.287 RESID 3 (T): CB 70.000 70.000 71.311 -1.312 RESID 3 (T): H 8.090 8.090 8.324 -0.234 RESID 4 (L): N 124.100 124.100 123.235 0.865 RESID 4 (L): C 177.600 177.600 175.246 2.354 RESID 4 (L): CA 55.700 55.700 53.750 1.950 RESID 4 (L): CB 42.300 42.300 43.663 -1.363 RESID 4 (L): H 8.400 8.400 8.196 0.204 RESID 5 (E): N 121.600 121.600 121.828 -0.228 RESID 5 (E): C 176.500 176.500 175.326 1.174 RESID 5 (E): CA 57.000 57.000 55.203 1.797 RESID 5 (E): CB 29.900 29.900 32.669 -2.769 RESID 5 (E): H 8.430 8.430 8.370 0.060 RESID 6 (A): N 124.500 124.500 120.717 3.783 RESID 6 (A): C 177.900 177.900 176.859 1.041 RESID 6 (A): CA 52.900 52.900 51.188 1.712 RESID 6 (A): CB 19.200 19.200 20.841 -1.641 RESID 6 (A): H 8.330 8.330 8.584 -0.254 RESID 7 (Q): N 119.200 119.200 120.854 -1.654 RESID 7 (Q): C 176.400 176.400 176.094 0.306 RESID 7 (Q): CA 56.000 56.000 56.498 -0.498 RESID 7 (Q): CB 29.200 29.200 29.604 -0.404 RESID 7 (Q): H 8.400 8.400 8.690 -0.290 RESID 8 (T): N 115.100 115.100 115.258 -0.158 RESID 8 (T): C 174.500 174.500 173.497 1.003 RESID 8 (T): CA 62.300 62.300 62.053 0.246 RESID 8 (T): CB 70.000 70.000 68.943 1.057 RESID 8 (T): H 8.210 8.210 8.878 -0.668 RESID 9 (Q): N 122.300 122.300 126.045 -3.745 RESID 9 (Q): C 176.100 176.100 173.846 2.254 RESID 9 (Q): CA 55.900 55.900 55.746 0.154 RESID 9 (Q): CB 29.500 29.500 32.379 -2.879 RESID 9 (Q): H 8.470 8.470 8.462 0.008 RESID 10 (G): N 110.300 110.300 108.602 1.698 RESID 10 (G): CA 44.400 44.400 45.128 -0.728 RESID 10 (G): H 8.360 8.360 8.265 0.095 RESID 11 (P): HA 4.440 4.440 4.350 0.090 RESID 11 (P): C 177.800 177.800 178.080 -0.280 RESID 11 (P): CA 63.300 63.300 62.590 0.710 RESID 11 (P): CB 32.000 32.000 32.736 -0.736 RESID 12 (G): N 109.600 109.600 111.544 -1.944 RESID 12 (G): CA 44.900 44.900 46.098 -1.198 RESID 12 (G): H 8.600 8.600 8.593 0.007 RESID 13 (S): N 114.700 114.700 119.949 -5.249 RESID 13 (S): HA 4.510 4.510 4.445 0.065 RESID 13 (S): C 175.300 175.300 174.186 1.114 RESID 13 (S): CA 57.800 57.800 58.255 -0.455 RESID 13 (S): CB 62.300 62.300 64.363 -2.063 RESID 13 (S): H 8.130 8.130 8.350 -0.220 RESID 14 (M): N 124.300 124.300 121.311 2.989 RESID 14 (M): HA 4.470 4.470 4.597 -0.127 RESID 14 (M): CA 55.700 55.700 54.680 1.020 RESID 14 (M): CB 32.700 32.700 33.728 -1.028 RESID 14 (M): H 9.430 9.430 8.224 1.206 RESID 15 (I): N 122.600 122.600 118.658 3.942 RESID 15 (I): HA 4.010 4.010 4.055 -0.045 RESID 15 (I): C 175.300 175.300 176.000 -0.700 RESID 15 (I): CA 60.700 60.700 62.725 -2.025 RESID 15 (I): CB 37.500 37.500 38.121 -0.621 RESID 15 (I): H 8.520 8.520 8.413 0.107 RESID 16 (E): N 129.300 129.300 116.722 12.578 RESID 16 (E): HA 4.370 4.370 4.622 -0.252 RESID 16 (E): C 175.500 175.500 175.464 0.036 RESID 16 (E): CA 56.100 56.100 55.912 0.188 RESID 16 (E): CB 31.400 31.400 30.194 1.206 RESID 16 (E): H 8.220 8.220 7.827 0.393 RESID 17 (Q): N 124.500 124.500 123.302 1.198 RESID 17 (Q): HA 5.120 5.120 4.639 0.481 RESID 17 (Q): C 176.000 176.000 174.777 1.223 RESID 17 (Q): CA 55.200 55.200 55.406 -0.205 RESID 17 (Q): CB 30.400 30.400 31.702 -1.302 RESID 17 (Q): H 8.810 8.810 8.293 0.517 RESID 18 (I): N 118.700 118.700 119.984 -1.284 RESID 18 (I): C 174.400 174.400 173.792 0.608 RESID 18 (I): CA 59.600 59.600 61.541 -1.942 RESID 18 (I): H 8.840 8.840 8.594 0.246 RESID 19 (G): C 174.800 174.800 174.022 0.778 RESID 19 (G): CA 43.100 43.100 45.095 -1.995 RESID 20 (D): N 119.100 119.100 121.379 -2.279 RESID 20 (D): HA 4.590 4.590 4.545 0.045 RESID 20 (D): C 179.900 179.900 175.528 4.372 RESID 20 (D): CA 58.000 58.000 53.461 4.539 RESID 20 (D): H 8.090 8.090 8.374 -0.284 RESID 21 (S): N 112.000 112.000 118.519 -6.519 RESID 21 (S): HA 4.320 4.320 4.515 -0.195 RESID 21 (S): CA 60.700 60.700 59.653 1.047 RESID 21 (S): CB 62.500 62.500 62.756 -0.256 RESID 21 (S): H 8.750 8.750 8.640 0.110 RESID 22 (E): N 119.000 119.000 125.739 -6.739 RESID 22 (E): HA 4.580 4.580 4.509 0.071 RESID 22 (E): C 176.000 176.000 176.241 -0.241 RESID 22 (E): CA 56.200 56.200 56.651 -0.451 RESID 22 (E): CB 31.600 31.600 30.891 0.709 RESID 22 (E): H 7.660 7.660 8.274 -0.614 RESID 23 (F): N 120.900 120.900 119.728 1.172 RESID 23 (F): HA 3.570 3.570 4.552 -0.982 RESID 23 (F): C 176.500 176.500 175.380 1.120 RESID 23 (F): CA 63.100 63.100 57.800 5.301 RESID 23 (F): CB 40.700 40.700 39.376 1.325 RESID 23 (F): H 7.490 7.490 7.714 -0.224 RESID 24 (D): N 118.500 118.500 124.974 -6.474 RESID 24 (D): HA 4.630 4.630 4.991 -0.361 RESID 24 (D): C 178.400 178.400 175.017 3.383 RESID 24 (D): CA 56.700 56.700 52.984 3.716 RESID 24 (D): CB 40.200 40.200 43.164 -2.964 RESID 24 (D): H 8.900 8.900 8.811 0.089 RESID 25 (N): N 117.200 117.200 119.173 -1.973 RESID 25 (N): HA 4.200 4.200 5.370 -1.170 RESID 25 (N): C 176.400 176.400 174.945 1.455 RESID 25 (N): CA 56.000 56.000 52.417 3.583 RESID 25 (N): CB 39.000 39.000 39.357 -0.357 RESID 26 (K): N 112.800 112.800 119.373 -6.573 RESID 26 (K): HA 4.000 4.000 4.882 -0.882 RESID 26 (K): C 175.500 175.500 175.193 0.307 RESID 26 (K): CA 56.300 56.300 54.443 1.857 RESID 26 (K): CB 33.000 33.000 34.848 -1.848 RESID 26 (K): H 7.730 7.730 9.122 -1.392 RESID 27 (V): N 114.500 114.500 116.332 -1.832 RESID 27 (V): HA 4.040 4.040 4.325 -0.285 RESID 27 (V): C 177.900 177.900 175.236 2.664 RESID 27 (V): CA 63.700 63.700 60.598 3.102 RESID 27 (V): H 7.680 7.680 8.198 -0.518 RESID 28 (T): N 110.000 110.000 113.011 -3.011 RESID 28 (T): HA 3.710 3.710 4.049 -0.339 RESID 28 (T): C 175.800 175.800 175.865 -0.065 RESID 28 (T): CA 65.200 65.200 64.964 0.236 RESID 28 (T): CB 68.100 68.100 69.003 -0.903 RESID 28 (T): H 7.010 7.010 8.434 -1.424 RESID 29 (S): N 113.600 113.600 112.885 0.715 RESID 29 (S): HA 4.480 4.480 4.317 0.163 RESID 29 (S): C 174.200 174.200 175.620 -1.420 RESID 29 (S): CA 58.500 58.500 60.562 -2.062 RESID 29 (S): CB 63.300 63.300 63.253 0.047 RESID 29 (S): H 8.350 8.350 8.078 0.272 RESID 30 (C): N 120.000 120.000 119.288 0.712 RESID 30 (C): HA 4.120 4.120 4.544 -0.424 RESID 30 (C): C 174.200 174.200 175.680 -1.480 RESID 30 (C): CA 69.700 69.700 58.849 10.851 RESID 30 (C): CB 27.800 27.800 26.987 0.813 RESID 30 (C): H 6.810 6.810 7.366 -0.556 RESID 31 (N): N 124.300 124.300 120.781 3.519 RESID 31 (N): HA 5.110 5.110 4.244 0.866 RESID 31 (N): C 174.900 174.900 176.057 -1.157 RESID 31 (N): CA 52.400 52.400 56.988 -4.588 RESID 31 (N): CB 38.500 38.500 38.317 0.183 RESID 31 (N): H 8.760 8.760 7.993 0.767 RESID 32 (D): N 119.000 119.000 117.288 1.712 RESID 32 (D): HA 4.560 4.560 3.814 0.746 RESID 32 (D): C 176.600 176.600 178.887 -2.287 RESID 32 (D): CA 53.500 53.500 56.751 -3.251 RESID 32 (D): CB 42.000 42.000 40.048 1.952 RESID 32 (D): H 7.720 7.720 8.728 -1.008 RESID 33 (N): N 115.400 115.400 117.693 -2.293 RESID 33 (N): HA 4.170 4.170 4.423 -0.253 RESID 33 (N): C 173.700 173.700 176.445 -2.745 RESID 33 (N): CA 54.300 54.300 55.549 -1.249 RESID 33 (N): CB 37.800 37.800 38.578 -0.778 RESID 33 (N): H 9.750 9.750 8.280 1.470 RESID 34 (I): N 120.700 120.700 115.658 5.042 RESID 34 (I): HA 4.020 4.020 4.284 -0.264 RESID 34 (I): C 175.500 175.500 177.183 -1.683 RESID 34 (I): CA 59.400 59.400 62.474 -3.074 RESID 34 (I): CB 37.500 37.500 39.672 -2.172 RESID 34 (I): H 7.850 7.850 7.593 0.257 RESID 35 (L): N 128.400 128.400 121.638 6.762 RESID 35 (L): HA 4.670 4.670 4.096 0.574 RESID 35 (L): C 173.700 173.700 178.628 -4.928 RESID 35 (L): CA 54.900 54.900 58.773 -3.873 RESID 35 (L): CB 42.400 42.400 41.419 0.982 RESID 35 (L): H 8.100 8.100 8.225 -0.125 RESID 36 (I): N 128.800 128.800 120.922 7.878 RESID 36 (I): HA 5.050 5.050 3.858 1.192 RESID 36 (I): C 175.800 175.800 177.670 -1.870 RESID 36 (I): CA 59.800 59.800 64.519 -4.719 RESID 36 (I): CB 39.900 39.900 36.878 3.022 RESID 36 (I): H 9.320 9.320 7.610 1.710 RESID 37 (L): N 129.600 129.600 120.674 8.926 RESID 37 (L): HA 5.270 5.270 4.357 0.913 RESID 37 (L): C 175.500 175.500 176.441 -0.941 RESID 37 (L): CA 54.000 54.000 53.717 0.283 RESID 37 (L): CB 44.800 44.800 41.099 3.701 RESID 37 (L): H 9.400 9.400 7.885 1.515 RESID 38 (V): N 120.100 120.100 121.963 -1.863 RESID 38 (V): HA 4.590 4.590 4.038 0.552 RESID 38 (V): C 174.000 174.000 176.281 -2.281 RESID 38 (V): CA 61.100 61.100 62.881 -1.781 RESID 38 (V): CB 33.500 33.500 31.238 2.263 RESID 38 (V): H 9.440 9.440 7.624 1.816 RESID 39 (D): N 125.600 125.600 125.215 0.385 RESID 39 (D): HA 5.170 5.170 4.655 0.515 RESID 39 (D): CA 51.900 51.900 55.072 -3.172 RESID 39 (D): CB 38.800 38.800 41.167 -2.367 RESID 39 (D): H 9.240 9.240 8.796 0.444 RESID 40 (F): N 119.600 119.600 117.839 1.761 RESID 40 (F): H 8.860 8.860 7.882 0.978 RESID 53 (P): HA 4.410 4.410 4.348 0.062 RESID 53 (P): CA 65.500 65.500 62.920 2.579 RESID 53 (P): CB 30.800 30.800 32.891 -2.091 RESID 54 (Q): N 115.300 115.300 118.851 -3.551 RESID 54 (Q): HA 4.200 4.200 4.512 -0.312 RESID 54 (Q): C 179.400 179.400 174.186 5.214 RESID 54 (Q): CA 58.000 58.000 56.809 1.191 RESID 54 (Q): H 7.080 7.080 8.557 -1.477 RESID 55 (L): HA 3.990 3.990 4.317 -0.327 RESID 55 (L): C 178.700 178.700 175.729 2.971 RESID 55 (L): CA 57.300 57.300 55.831 1.469 RESID 55 (L): CB 41.300 41.300 42.409 -1.109 RESID 56 (E): N 118.900 118.900 118.597 0.303 RESID 56 (E): HA 3.840 3.840 4.641 -0.801 RESID 56 (E): C 179.100 179.100 175.507 3.593 RESID 56 (E): CA 59.500 59.500 54.700 4.800 RESID 56 (E): CB 29.000 29.000 33.252 -4.252 RESID 56 (E): H 8.150 8.150 7.987 0.163 RESID 57 (K): N 117.000 117.000 123.090 -6.090 RESID 57 (K): HA 4.070 4.070 4.594 -0.524 RESID 57 (K): C 179.800 179.800 174.870 4.930 RESID 57 (K): CA 59.000 59.000 55.601 3.399 RESID 57 (K): CB 31.900 31.900 31.609 0.291 RESID 57 (K): H 7.160 7.160 8.579 -1.419 RESID 58 (L): N 119.900 119.900 120.080 -0.180 RESID 58 (L): HA 4.200 4.200 4.495 -0.295 RESID 58 (L): C 178.700 178.700 176.777 1.923 RESID 58 (L): CA 57.700 57.700 54.019 3.681 RESID 58 (L): CB 41.700 41.700 45.107 -3.407 RESID 58 (L): H 7.650 7.650 7.890 -0.240 RESID 59 (A): N 120.700 120.700 124.136 -3.436 RESID 59 (A): HA 3.860 3.860 4.056 -0.196 RESID 59 (A): C 180.000 180.000 177.472 2.528 RESID 59 (A): CA 54.600 54.600 52.856 1.744 RESID 59 (A): CB 18.000 18.000 19.079 -1.079 RESID 59 (A): H 8.440 8.440 8.693 -0.253 RESID 60 (Q): N 113.100 113.100 113.546 -0.446 RESID 60 (Q): HA 4.060 4.060 4.111 -0.051 RESID 60 (Q): C 177.800 177.800 174.541 3.259 RESID 60 (Q): CA 57.500 57.500 55.499 2.001 RESID 60 (Q): CB 28.800 28.800 26.867 1.933 RESID 60 (Q): H 7.340 7.340 8.148 -0.807 RESID 61 (Q): HA 4.030 4.030 4.173 -0.143 RESID 61 (Q): C 177.300 177.300 176.646 0.654 RESID 61 (Q): CA 57.800 57.800 57.408 0.392 RESID 61 (Q): CB 29.000 29.000 28.967 0.033 RESID 62 (Y): N 117.300 117.300 118.964 -1.664 RESID 62 (Y): HA 4.980 4.980 4.314 0.666 RESID 62 (Y): C 175.800 175.800 178.278 -2.478 RESID 62 (Y): CA 57.100 57.100 61.897 -4.797 RESID 62 (Y): CB 37.900 37.900 37.533 0.367 RESID 62 (Y): H 7.950 7.950 8.763 -0.813 RESID 63 (T): N 111.900 111.900 112.283 -0.383 RESID 63 (T): HA 4.190 4.190 4.055 0.135 RESID 63 (T): C 175.700 175.700 176.962 -1.262 RESID 63 (T): CA 64.600 64.600 65.494 -0.894 RESID 63 (T): CB 69.200 69.200 67.870 1.330 RESID 63 (T): H 7.110 7.110 7.623 -0.513 RESID 64 (E): N 117.500 117.500 118.889 -1.389 RESID 64 (E): HA 4.300 4.300 3.917 0.383 RESID 64 (E): C 177.400 177.400 179.011 -1.611 RESID 64 (E): CA 58.000 58.000 59.843 -1.843 RESID 64 (E): CB 30.100 30.100 29.209 0.891 RESID 64 (E): H 8.610 8.610 7.899 0.711 RESID 65 (N): N 113.300 113.300 118.047 -4.747 RESID 65 (N): HA 4.990 4.990 4.398 0.592 RESID 65 (N): C 173.600 173.600 178.323 -4.723 RESID 65 (N): CA 54.000 54.000 56.254 -2.254 RESID 65 (N): CB 41.100 41.100 38.381 2.719 RESID 65 (N): H 8.050 8.050 8.180 -0.130 RESID 66 (V): N 119.200 119.200 117.484 1.716 RESID 66 (V): HA 5.540 5.540 3.908 1.632 RESID 66 (V): C 174.900 174.900 178.018 -3.118 RESID 66 (V): CA 59.900 59.900 64.111 -4.211 RESID 66 (V): CB 35.700 35.700 30.686 5.014 RESID 66 (V): H 7.890 7.890 8.045 -0.155 RESID 67 (K): N 127.600 127.600 120.162 7.438 RESID 67 (K): HA 4.560 4.560 3.824 0.736 RESID 67 (K): C 173.600 173.600 178.322 -4.722 RESID 67 (K): CA 54.100 54.100 59.467 -5.367 RESID 67 (K): CB 36.200 36.200 31.776 4.424 RESID 67 (K): H 8.700 8.700 8.269 0.431 RESID 68 (I): N 123.200 123.200 116.263 6.937 RESID 68 (I): HA 4.580 4.580 3.868 0.712 RESID 68 (I): C 173.900 173.900 179.420 -5.520 RESID 68 (I): CA 60.500 60.500 63.636 -3.136 RESID 68 (I): CB 38.500 38.500 37.995 0.505 RESID 68 (I): H 8.770 8.770 7.607 1.163 RESID 69 (Y): N 124.400 124.400 119.207 5.193 RESID 69 (Y): HA 5.660 5.660 4.150 1.510 RESID 69 (Y): CA 55.600 55.600 60.527 -4.927 RESID 69 (Y): CB 43.400 43.400 38.894 4.506 RESID 69 (Y): H 9.060 9.060 7.528 1.532 RESID 73 (I): C 177.400 177.400 173.809 3.591 RESID 73 (I): CA 62.600 62.600 61.208 1.392 RESID 74 (E): N 121.800 121.800 119.025 2.775 RESID 74 (E): HA 4.280 4.280 4.600 -0.320 RESID 74 (E): C 177.800 177.800 174.466 3.334 RESID 74 (E): CA 58.900 58.900 55.226 3.674 RESID 74 (E): CB 29.700 29.700 33.367 -3.667 RESID 74 (E): H 8.560 8.560 7.852 0.708 RESID 75 (D): N 114.200 114.200 123.603 -9.403 RESID 75 (D): C 175.800 175.800 174.066 1.734 RESID 75 (D): CA 54.000 54.000 51.493 2.507 RESID 75 (D): CB 42.800 42.800 45.465 -2.665 RESID 75 (D): H 6.840 6.840 8.905 -2.065 RESID 76 (N): N 118.400 118.400 118.353 0.047 RESID 76 (N): HA 5.020 5.020 5.316 -0.296 RESID 76 (N): C 174.000 174.000 173.316 0.684 RESID 76 (N): CA 53.700 53.700 52.311 1.389 RESID 76 (N): CB 41.600 41.600 41.423 0.177 RESID 76 (N): H 7.600 7.600 8.356 -0.756 RESID 77 (Q): N 122.000 122.000 124.812 -2.812 RESID 77 (Q): HA 4.740 4.740 5.372 -0.632 RESID 77 (Q): C 177.800 177.800 174.517 3.283 RESID 77 (Q): CA 56.400 56.400 53.183 3.217 RESID 77 (Q): CB 30.600 30.600 33.165 -2.565 RESID 77 (Q): H 9.040 9.040 8.745 0.295 RESID 78 (D): N 125.900 125.900 117.652 8.248 RESID 78 (D): HA 4.410 4.410 5.089 -0.679 RESID 78 (D): C 178.900 178.900 173.600 5.300 RESID 78 (D): CA 58.700 58.700 52.813 5.887 RESID 78 (D): CB 40.000 40.000 43.657 -3.656 RESID 78 (D): H 10.210 10.210 8.493 1.717 RESID 79 (V): N 123.800 123.800 119.737 4.063 RESID 79 (V): HA 3.490 3.490 4.678 -1.188 RESID 79 (V): C 178.400 178.400 175.447 2.953 RESID 79 (V): CA 66.500 66.500 61.449 5.051 RESID 79 (V): CB 30.500 30.500 33.609 -3.109 RESID 79 (V): H 8.130 8.130 8.832 -0.702 RESID 80 (A): N 121.800 121.800 129.253 -7.453 RESID 80 (A): HA 3.510 3.510 4.172 -0.662 RESID 80 (A): C 179.600 179.600 177.336 2.264 RESID 80 (A): CA 54.900 54.900 53.594 1.306 RESID 80 (A): CB 17.300 17.300 19.451 -2.151 RESID 80 (A): H 9.250 9.250 8.628 0.622 RESID 81 (T): N 113.200 113.200 112.646 0.554 RESID 81 (T): HA 3.960 3.960 4.450 -0.490 RESID 81 (T): C 177.700 177.700 174.095 3.605 RESID 81 (T): CA 66.400 66.400 60.372 6.028 RESID 81 (T): CB 68.500 68.500 69.072 -0.572 RESID 81 (T): H 7.990 7.990 7.854 0.136 RESID 82 (Q): N 123.800 123.800 121.597 2.203 RESID 82 (Q): HA 3.850 3.850 4.011 -0.161 RESID 82 (Q): C 177.900 177.900 175.609 2.291 RESID 82 (Q): CA 58.900 58.900 57.641 1.259 RESID 82 (Q): CB 28.000 28.000 29.363 -1.363 RESID 82 (Q): H 8.170 8.170 8.413 -0.243 RESID 83 (Y): N 112.900 112.900 114.426 -1.526 RESID 83 (Y): HA 4.430 4.430 4.733 -0.303 RESID 83 (Y): C 175.300 175.300 175.468 -0.168 RESID 83 (Y): CA 59.000 59.000 58.957 0.043 RESID 83 (Y): CB 38.500 38.500 39.338 -0.838 RESID 83 (Y): H 7.780 7.780 8.066 -0.286 RESID 84 (G): N 110.200 110.200 108.564 1.636 RESID 84 (G): C 175.300 175.300 173.567 1.733 RESID 84 (G): CA 47.100 47.100 46.019 1.081 RESID 84 (G): H 7.670 7.670 8.379 -0.709 RESID 85 (V): N 121.300 121.300 119.671 1.629 RESID 85 (V): HA 3.870 3.870 4.342 -0.472 RESID 85 (V): CA 63.000 63.000 61.181 1.819 RESID 85 (V): CB 30.500 30.500 35.231 -4.731 RESID 85 (V): H 8.500 8.500 7.720 0.780 RESID 90 (T): HA 5.170 5.170 3.980 1.190 RESID 90 (T): C 172.300 172.300 176.587 -4.287 RESID 90 (T): CA 63.500 63.500 64.441 -0.941 RESID 90 (T): CB 73.300 73.300 68.284 5.016 RESID 91 (I): N 126.600 126.600 116.776 9.824 RESID 91 (I): HA 5.590 5.590 4.048 1.542 RESID 91 (I): C 175.900 175.900 176.988 -1.088 RESID 91 (I): CA 58.400 58.400 61.403 -3.003 RESID 91 (I): CB 40.000 40.000 38.139 1.861 RESID 91 (I): H 9.340 9.340 7.481 1.859 RESID 92 (L): N 125.700 125.700 118.561 7.139 RESID 92 (L): HA 5.120 5.120 3.942 1.178 RESID 92 (L): C 176.100 176.100 176.569 -0.469 RESID 92 (L): CA 53.100 53.100 54.861 -1.761 RESID 92 (L): H 9.120 9.120 7.923 1.197 RESID 93 (M): N 117.700 117.700 120.124 -2.424 RESID 93 (M): HA 5.860 5.860 4.705 1.155 RESID 93 (M): C 174.400 174.400 175.906 -1.506 RESID 93 (M): CA 54.400 54.400 54.105 0.295 RESID 93 (M): CB 34.100 34.100 31.561 2.539 RESID 93 (M): H 8.080 8.080 8.115 -0.035 RESID 94 (F): N 123.300 123.300 122.652 0.648 RESID 94 (F): HA 5.570 5.570 4.086 1.484 RESID 94 (F): C 174.800 174.800 176.034 -1.234 RESID 94 (F): CA 55.900 55.900 60.064 -4.164 RESID 94 (F): CB 44.800 44.800 39.258 5.542 RESID 94 (F): H 9.990 9.990 7.805 2.185 RESID 95 (K): N 117.100 117.100 122.138 -5.038 RESID 95 (K): C 176.500 176.500 175.256 1.244 RESID 95 (K): CA 57.500 57.500 55.735 1.765 RESID 95 (K): CB 37.200 37.200 33.904 3.296 RESID 95 (K): H 8.630 8.630 7.773 0.857 RESID 96 (N): N 130.400 130.400 115.976 14.424 RESID 96 (N): HA 4.820 4.820 4.534 0.286 RESID 96 (N): C 175.900 175.900 173.206 2.694 RESID 96 (N): CA 54.500 54.500 53.080 1.420 RESID 96 (N): CB 36.900 36.900 38.104 -1.204 RESID 96 (N): H 10.190 10.190 8.755 1.435 RESID 97 (G): C 173.700 173.700 173.547 0.153 RESID 97 (G): CA 46.000 46.000 44.796 1.204 RESID 98 (K): N 120.300 120.300 119.460 0.840 RESID 98 (K): HA 4.740 4.740 4.601 0.139 RESID 98 (K): C 175.500 175.500 175.001 0.499 RESID 98 (K): CA 54.700 54.700 55.865 -1.165 RESID 98 (K): CB 34.200 34.200 36.635 -2.435 RESID 98 (K): H 7.840 7.840 8.101 -0.261 RESID 99 (K): N 124.900 124.900 121.890 3.010 RESID 99 (K): HA 3.610 3.610 5.065 -1.455 RESID 99 (K): C 176.300 176.300 174.737 1.563 RESID 99 (K): CA 56.600 56.600 55.002 1.599 RESID 99 (K): CB 31.500 31.500 35.004 -3.503 RESID 99 (K): H 8.880 8.880 8.769 0.111 RESID 100 (L): N 128.800 128.800 125.465 3.335 RESID 100 (L): HA 4.440 4.440 4.605 -0.165 RESID 100 (L): C 177.400 177.400 175.289 2.111 RESID 100 (L): CA 55.300 55.300 53.625 1.675 RESID 100 (L): CB 44.100 44.100 44.545 -0.445 RESID 100 (L): H 9.320 9.320 8.591 0.729 RESID 101 (S): N 109.000 109.000 116.973 -7.973 RESID 101 (S): HA 4.550 4.550 4.906 -0.356 RESID 101 (S): C 172.400 172.400 173.357 -0.957 RESID 101 (S): CA 57.200 57.200 58.111 -0.911 RESID 101 (S): CB 64.400 64.400 64.175 0.225 RESID 101 (S): H 7.260 7.260 8.647 -1.387 RESID 102 (Q): N 119.900 119.900 123.727 -3.827 RESID 102 (Q): HA 5.220 5.220 5.578 -0.358 RESID 102 (Q): C 173.800 173.800 174.694 -0.894 RESID 102 (Q): CA 54.400 54.400 53.429 0.971 RESID 102 (Q): CB 31.800 31.800 33.074 -1.274 RESID 102 (Q): H 8.230 8.230 9.271 -1.041 RESID 103 (V): N 123.800 123.800 120.159 3.641 RESID 103 (V): HA 4.330 4.330 4.392 -0.062 RESID 103 (V): C 174.600 174.600 175.418 -0.818 RESID 103 (V): CA 61.700 61.700 62.620 -0.920 RESID 103 (V): CB 34.600 34.600 34.648 -0.048 RESID 103 (V): H 9.310 9.310 9.199 0.111 RESID 104 (I): N 129.400 129.400 128.082 1.318 RESID 104 (I): C 176.400 176.400 175.922 0.478 RESID 104 (I): CA 61.500 61.500 62.578 -1.078 RESID 104 (I): CB 38.700 38.700 36.955 1.745 RESID 104 (I): H 8.970 8.970 8.863 0.107 RESID 105 (G): N 115.400 115.400 102.224 13.176 RESID 105 (G): C 172.700 172.700 173.372 -0.672 RESID 105 (G): CA 43.700 43.700 45.091 -1.391 RESID 105 (G): H 8.500 8.500 8.294 0.206 RESID 106 (A): N 120.200 120.200 122.486 -2.286 RESID 106 (A): HA 4.380 4.380 4.755 -0.375 RESID 106 (A): C 176.300 176.300 175.950 0.350 RESID 106 (A): CA 50.500 50.500 50.109 0.391 RESID 106 (A): CB 18.400 18.400 21.640 -3.240 RESID 106 (A): H 8.360 8.360 7.719 0.641 RESID 107 (D): N 121.100 121.100 123.403 -2.303 RESID 107 (D): HA 4.770 4.770 5.512 -0.742 RESID 107 (D): C 176.600 176.600 175.338 1.262 RESID 107 (D): CA 52.600 52.600 53.417 -0.817 RESID 107 (D): CB 40.600 40.600 41.967 -1.367 RESID 107 (D): H 7.610 7.610 8.681 -1.071 RESID 108 (I): N 125.700 125.700 121.332 4.368 RESID 108 (I): HA 4.010 4.010 4.457 -0.447 RESID 108 (I): C 176.400 176.400 176.100 0.300 RESID 108 (I): CA 60.700 60.700 60.973 -0.273 RESID 108 (I): CB 38.300 38.300 38.141 0.160 RESID 108 (I): H 8.550 8.550 8.602 -0.052 RESID 109 (S): N 117.700 117.700 111.311 6.389 RESID 109 (S): HA 4.180 4.180 4.587 -0.407 RESID 109 (S): C 177.300 177.300 172.124 5.176 RESID 109 (S): CA 61.700 61.700 58.260 3.440 RESID 109 (S): CB 62.100 62.100 65.436 -3.336 RESID 109 (S): H 8.330 8.330 7.364 0.966 RESID 110 (K): N 123.200 123.200 120.285 2.915 RESID 110 (K): HA 4.220 4.220 4.709 -0.489 RESID 110 (K): CA 58.100 58.100 55.585 2.515 RESID 110 (K): CB 32.300 32.300 33.926 -1.626 RESID 110 (K): H 7.480 7.480 8.361 -0.881 RESID 111 (I): N 119.300 119.300 125.944 -6.644 RESID 111 (I): HA 4.030 4.030 4.261 -0.231 RESID 111 (I): C 177.200 177.200 174.656 2.544 RESID 111 (I): CA 61.100 61.100 61.229 -0.129 RESID 111 (I): CB 37.800 37.800 39.380 -1.580 RESID 111 (I): H 7.640 7.640 8.207 -0.567 RESID 112 (I): N 118.700 118.700 127.069 -8.369 RESID 112 (I): HA 3.430 3.430 4.308 -0.878 RESID 112 (I): C 177.700 177.700 175.796 1.904 RESID 112 (I): CA 66.100 66.100 60.728 5.372 RESID 112 (I): CB 38.500 38.500 38.116 0.384 RESID 112 (I): H 8.410 8.410 8.488 -0.078 RESID 113 (S): N 113.800 113.800 122.317 -8.517 RESID 113 (S): HA 4.200 4.200 4.370 -0.170 RESID 113 (S): C 177.200 177.200 172.371 4.829 RESID 113 (S): CA 62.000 62.000 57.656 4.345 RESID 113 (S): H 7.920 7.920 8.508 -0.588 RESID 114 (E): N 119.400 119.400 121.466 -2.066 RESID 114 (E): HA 4.150 4.150 4.655 -0.505 RESID 114 (E): C 179.900 179.900 174.942 4.958 RESID 114 (E): CA 58.500 58.500 56.233 2.267 RESID 114 (E): CB 27.300 27.300 30.532 -3.232 RESID 114 (E): H 8.010 8.010 8.460 -0.450 RESID 115 (I): N 121.700 121.700 124.752 -3.052 RESID 115 (I): HA 3.380 3.380 4.309 -0.929 RESID 115 (I): C 178.100 178.100 176.105 1.995 RESID 115 (I): CA 66.000 66.000 60.398 5.602 RESID 115 (I): CB 37.700 37.700 39.553 -1.853 RESID 115 (I): H 8.370 8.370 7.876 0.494 RESID 116 (N): N 116.100 116.100 123.784 -7.684 RESID 116 (N): HA 4.330 4.330 4.374 -0.044 RESID 116 (N): C 177.900 177.900 176.199 1.701 RESID 116 (N): CA 55.900 55.900 54.992 0.908 RESID 116 (N): CB 37.600 37.600 38.971 -1.371 RESID 116 (N): H 8.230 8.230 8.886 -0.656 RESID 117 (N): N 115.400 115.400 116.863 -1.463 RESID 117 (N): HA 4.630 4.630 4.422 0.208 RESID 117 (N): C 176.200 176.200 177.354 -1.154 RESID 117 (N): CA 54.300 54.300 56.137 -1.837 RESID 117 (N): CB 39.100 39.100 37.957 1.143 RESID 117 (N): H 7.930 7.930 8.243 -0.313 RESID 118 (N): N 115.400 115.400 121.265 -5.865 RESID 118 (N): HA 5.010 5.010 4.655 0.355 RESID 118 (N): C 174.400 174.400 177.199 -2.799 RESID 118 (N): CA 54.200 54.200 55.252 -1.052 RESID 118 (N): CB 42.200 42.200 38.580 3.620 RESID 118 (N): H 7.710 7.710 7.982 -0.272 RESID 119 (I): N 117.300 117.300 118.382 -1.082 RESID 119 (I): HA 4.320 4.320 3.731 0.589 RESID 119 (I): C 174.900 174.900 177.996 -3.096 RESID 119 (I): CA 62.200 62.200 64.556 -2.356 RESID 119 (I): CB 39.200 39.200 37.485 1.715 RESID 119 (I): H 7.520 7.520 8.078 -0.558 RESID 120 (N): N 124.900 124.900 114.426 10.474 RESID 120 (N): HA 4.510 4.510 4.555 -0.045 RESID 120 (N): CA 55.000 55.000 55.852 -0.852 RESID 120 (N): CB 40.200 40.200 37.850 2.350 RESID 120 (N): H 7.960 7.960 8.142 -0.181 N HA C CA CB H RESID 3 (T): 2.031 ----- 1.774 0.287 -1.312 -0.234 RESID 4 (L): 0.865 ----- 2.354 1.950 -1.363 0.204 RESID 5 (E): -0.228 ----- 1.174 1.797 -2.769 0.060 RESID 6 (A): 3.783 ----- 1.041 1.712 -1.641 -0.254 RESID 7 (Q): -1.654 ----- 0.306 -0.498 -0.404 -0.290 RESID 8 (T): -0.158 ----- 1.003 0.246 1.057 -0.668 RESID 9 (Q): -3.745 ----- 2.254 0.154 -2.879 0.008 RESID 10 (G): 1.698 ----- ----- -0.728 ----- 0.095 RESID 11 (P): ----- 0.090 -0.280 0.710 -0.736 ----- RESID 12 (G): -1.944 ----- ----- -1.198 ----- 0.007 RESID 13 (S): -5.249 0.065 1.114 -0.455 -2.063 -0.220 RESID 14 (M): 2.989 -0.127 ----- 1.020 -1.028 1.206 RESID 15 (I): 3.942 -0.045 -0.700 -2.025 -0.621 0.107 RESID 16 (E): 12.578 -0.252 0.036 0.188 1.206 0.393 RESID 17 (Q): 1.198 0.481 1.223 -0.205 -1.302 0.517 RESID 18 (I): -1.284 ----- 0.608 -1.942 ----- 0.246 RESID 19 (G): ----- ----- 0.778 -1.995 ----- ----- RESID 20 (D): -2.279 0.045 4.372 4.539 ----- -0.284 RESID 21 (S): -6.519 -0.195 ----- 1.047 -0.256 0.110 RESID 22 (E): -6.739 0.071 -0.241 -0.451 0.709 -0.614 RESID 23 (F): 1.172 -0.982 1.120 5.301 1.325 -0.224 RESID 24 (D): -6.474 -0.361 3.383 3.716 -2.964 0.089 RESID 25 (N): -1.973 -1.170 1.455 3.583 -0.357 ----- RESID 26 (K): -6.573 -0.882 0.307 1.857 -1.848 -1.392 RESID 27 (V): -1.832 -0.285 2.664 3.102 ----- -0.518 RESID 28 (T): -3.011 -0.339 -0.065 0.236 -0.903 -1.424 RESID 29 (S): 0.715 0.163 -1.420 -2.062 0.047 0.272 RESID 30 (C): 0.712 -0.424 -1.480 10.851 0.813 -0.556 RESID 31 (N): 3.519 0.866 -1.157 -4.588 0.183 0.767 RESID 32 (D): 1.712 0.746 -2.287 -3.251 1.952 -1.008 RESID 33 (N): -2.293 -0.253 -2.745 -1.249 -0.778 1.470 RESID 34 (I): 5.042 -0.264 -1.683 -3.074 -2.172 0.257 RESID 35 (L): 6.762 0.574 -4.928 -3.873 0.982 -0.125 RESID 36 (I): 7.878 1.192 -1.870 -4.719 3.022 1.710 RESID 37 (L): 8.926 0.913 -0.941 0.283 3.701 1.515 RESID 38 (V): -1.863 0.552 -2.281 -1.781 2.263 1.816 RESID 39 (D): 0.385 0.515 ----- -3.172 -2.367 0.444 RESID 40 (F): 1.761 ----- ----- ----- ----- 0.978 RESID 53 (P): ----- 0.062 ----- 2.579 -2.091 ----- RESID 54 (Q): -3.551 -0.312 5.214 1.191 ----- -1.477 RESID 55 (L): ----- -0.327 2.971 1.469 -1.109 ----- RESID 56 (E): 0.303 -0.801 3.593 4.800 -4.252 0.163 RESID 57 (K): -6.090 -0.524 4.930 3.399 0.291 -1.419 RESID 58 (L): -0.180 -0.295 1.923 3.681 -3.407 -0.240 RESID 59 (A): -3.436 -0.196 2.528 1.744 -1.079 -0.253 RESID 60 (Q): -0.446 -0.051 3.259 2.001 1.933 -0.807 RESID 61 (Q): ----- -0.143 0.654 0.392 0.033 ----- RESID 62 (Y): -1.664 0.666 -2.478 -4.797 0.367 -0.813 RESID 63 (T): -0.383 0.135 -1.262 -0.894 1.330 -0.513 RESID 64 (E): -1.389 0.383 -1.611 -1.843 0.891 0.711 RESID 65 (N): -4.747 0.592 -4.723 -2.254 2.719 -0.130 RESID 66 (V): 1.716 1.632 -3.118 -4.211 5.014 -0.155 RESID 67 (K): 7.438 0.736 -4.722 -5.367 4.424 0.431 RESID 68 (I): 6.937 0.712 -5.520 -3.136 0.505 1.163 RESID 69 (Y): 5.193 1.510 ----- -4.927 4.506 1.532 RESID 73 (I): ----- ----- 3.591 1.392 ----- ----- RESID 74 (E): 2.775 -0.320 3.334 3.674 -3.667 0.708 RESID 75 (D): -9.403 ----- 1.734 2.507 -2.665 -2.065 RESID 76 (N): 0.047 -0.296 0.684 1.389 0.177 -0.756 RESID 77 (Q): -2.812 -0.632 3.283 3.217 -2.565 0.295 RESID 78 (D): 8.248 -0.679 5.300 5.887 -3.656 1.717 RESID 79 (V): 4.063 -1.188 2.953 5.051 -3.109 -0.702 RESID 80 (A): -7.453 -0.662 2.264 1.306 -2.151 0.622 RESID 81 (T): 0.554 -0.490 3.605 6.028 -0.572 0.136 RESID 82 (Q): 2.203 -0.161 2.291 1.259 -1.363 -0.243 RESID 83 (Y): -1.526 -0.303 -0.168 0.043 -0.838 -0.286 RESID 84 (G): 1.636 ----- 1.733 1.081 ----- -0.709 RESID 85 (V): 1.629 -0.472 ----- 1.819 -4.731 0.780 RESID 90 (T): ----- 1.190 -4.287 -0.941 5.016 ----- RESID 91 (I): 9.824 1.542 -1.088 -3.003 1.861 1.859 RESID 92 (L): 7.139 1.178 -0.469 -1.761 ----- 1.197 RESID 93 (M): -2.424 1.155 -1.506 0.295 2.539 -0.035 RESID 94 (F): 0.648 1.484 -1.234 -4.164 5.542 2.185 RESID 95 (K): -5.038 ----- 1.244 1.765 3.296 0.857 RESID 96 (N): 14.424 0.286 2.694 1.420 -1.204 1.435 RESID 97 (G): ----- ----- 0.153 1.204 ----- ----- RESID 98 (K): 0.840 0.139 0.499 -1.165 -2.435 -0.261 RESID 99 (K): 3.010 -1.455 1.563 1.599 -3.503 0.111 RESID 100 (L): 3.335 -0.165 2.111 1.675 -0.445 0.729 RESID 101 (S): -7.973 -0.356 -0.957 -0.911 0.225 -1.387 RESID 102 (Q): -3.827 -0.358 -0.894 0.971 -1.274 -1.041 RESID 103 (V): 3.641 -0.062 -0.818 -0.920 -0.048 0.111 RESID 104 (I): 1.318 ----- 0.478 -1.078 1.745 0.107 RESID 105 (G): 13.176 ----- -0.672 -1.391 ----- 0.206 RESID 106 (A): -2.286 -0.375 0.350 0.391 -3.240 0.641 RESID 107 (D): -2.303 -0.742 1.262 -0.817 -1.367 -1.071 RESID 108 (I): 4.368 -0.447 0.300 -0.273 0.160 -0.052 RESID 109 (S): 6.389 -0.407 5.176 3.440 -3.336 0.966 RESID 110 (K): 2.915 -0.489 ----- 2.515 -1.626 -0.881 RESID 111 (I): -6.644 -0.231 2.544 -0.129 -1.580 -0.567 RESID 112 (I): -8.369 -0.878 1.904 5.372 0.384 -0.078 RESID 113 (S): -8.517 -0.170 4.829 4.345 ----- -0.588 RESID 114 (E): -2.066 -0.505 4.958 2.267 -3.232 -0.450 RESID 115 (I): -3.052 -0.929 1.995 5.602 -1.853 0.494 RESID 116 (N): -7.684 -0.044 1.701 0.908 -1.371 -0.656 RESID 117 (N): -1.463 0.208 -1.154 -1.837 1.143 -0.313 RESID 118 (N): -5.865 0.355 -2.799 -1.052 3.620 -0.272 RESID 119 (I): -1.082 0.589 -3.096 -2.356 1.715 -0.558 RESID 120 (N): 10.474 -0.045 ----- -0.852 2.350 -0.181 DATA CS_STAT_INFO N RMS: 5.036 ppm Count: 92 Average Difference: -0.285 +/- 5.055 ppm DATA CS_STAT_INFO HA RMS: 0.635 ppm Count: 92 Average Difference: -0.007 +/- 0.638 ppm DATA CS_STAT_INFO C RMS: 2.519 ppm Count: 89 Average Difference: -0.595 +/- 2.461 ppm DATA CS_STAT_INFO CA RMS: 2.864 ppm Count: 99 Average Difference: -0.458 +/- 2.842 ppm DATA CS_STAT_INFO CB RMS: 2.319 ppm Count: 85 Average Difference: 0.265 +/- 2.317 ppm DATA CS_STAT_INFO HN RMS: 0.837 ppm Count: 91 Average Difference: -0.054 +/- 0.840 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 108.815 1.085 RESID 2 (G): C 174.400 174.400 175.310 -0.910 RESID 2 (G): CA 45.600 45.600 44.929 0.671 RESID 2 (G): H 8.480 8.480 8.038 0.442 RESID 3 (T): N 113.700 113.700 114.301 -0.601 RESID 3 (T): C 174.900 174.900 174.680 0.220 RESID 3 (T): CA 62.400 62.400 63.496 -1.096 RESID 3 (T): CB 70.000 70.000 69.190 0.810 RESID 3 (T): H 8.090 8.090 8.670 -0.580 RESID 4 (L): N 124.100 124.100 116.057 8.043 RESID 4 (L): C 177.600 177.600 175.435 2.165 RESID 4 (L): CA 55.700 55.700 54.355 1.345 RESID 4 (L): CB 42.300 42.300 43.248 -0.948 RESID 4 (L): H 8.400 8.400 7.244 1.156 RESID 5 (E): N 121.600 121.600 122.229 -0.629 RESID 5 (E): C 176.500 176.500 176.013 0.487 RESID 5 (E): CA 57.000 57.000 56.164 0.836 RESID 5 (E): CB 29.900 29.900 31.091 -1.191 RESID 5 (E): H 8.430 8.430 8.690 -0.260 RESID 6 (A): N 124.500 124.500 126.847 -2.347 RESID 6 (A): C 177.900 177.900 176.708 1.192 RESID 6 (A): CA 52.900 52.900 51.139 1.762 RESID 6 (A): CB 19.200 19.200 19.922 -0.722 RESID 6 (A): H 8.330 8.330 8.362 -0.032 RESID 7 (Q): N 119.200 119.200 119.724 -0.524 RESID 7 (Q): C 176.400 176.400 175.425 0.975 RESID 7 (Q): CA 56.000 56.000 54.981 1.018 RESID 7 (Q): CB 29.200 29.200 30.060 -0.860 RESID 7 (Q): H 8.400 8.400 8.657 -0.257 RESID 8 (T): N 115.100 115.100 117.143 -2.043 RESID 8 (T): C 174.500 174.500 172.617 1.883 RESID 8 (T): CA 62.300 62.300 60.941 1.359 RESID 8 (T): CB 70.000 70.000 70.745 -0.745 RESID 8 (T): H 8.210 8.210 7.460 0.750 RESID 9 (Q): N 122.300 122.300 121.596 0.704 RESID 9 (Q): C 176.100 176.100 175.081 1.019 RESID 9 (Q): CA 55.900 55.900 55.570 0.330 RESID 9 (Q): CB 29.500 29.500 28.556 0.944 RESID 9 (Q): H 8.470 8.470 8.449 0.021 RESID 10 (G): N 110.300 110.300 112.138 -1.838 RESID 10 (G): CA 44.400 44.400 45.270 -0.870 RESID 10 (G): H 8.360 8.360 8.512 -0.152 RESID 11 (P): HA 4.440 4.440 4.345 0.095 RESID 11 (P): C 177.800 177.800 177.753 0.047 RESID 11 (P): CA 63.300 63.300 62.916 0.384 RESID 11 (P): CB 32.000 32.000 32.082 -0.082 RESID 12 (G): N 109.600 109.600 108.436 1.164 RESID 12 (G): CA 44.900 44.900 45.764 -0.864 RESID 12 (G): H 8.600 8.600 8.284 0.316 RESID 13 (S): N 114.700 114.700 114.340 0.360 RESID 13 (S): HA 4.510 4.510 4.594 -0.084 RESID 13 (S): C 175.300 175.300 173.409 1.891 RESID 13 (S): CA 57.800 57.800 57.743 0.056 RESID 13 (S): CB 62.300 62.300 64.444 -2.144 RESID 13 (S): H 8.130 8.130 7.649 0.481 RESID 14 (M): N 124.300 124.300 123.077 1.223 RESID 14 (M): HA 4.470 4.470 4.744 -0.274 RESID 14 (M): CA 55.700 55.700 54.775 0.925 RESID 14 (M): CB 32.700 32.700 34.547 -1.847 RESID 14 (M): H 9.430 9.430 8.320 1.110 RESID 15 (I): N 122.600 122.600 122.884 -0.284 RESID 15 (I): HA 4.010 4.010 4.090 -0.080 RESID 15 (I): C 175.300 175.300 176.311 -1.011 RESID 15 (I): CA 60.700 60.700 61.594 -0.894 RESID 15 (I): CB 37.500 37.500 37.436 0.064 RESID 15 (I): H 8.520 8.520 8.475 0.045 RESID 16 (E): N 129.300 129.300 124.054 5.246 RESID 16 (E): HA 4.370 4.370 4.276 0.094 RESID 16 (E): C 175.500 175.500 176.821 -1.321 RESID 16 (E): CA 56.100 56.100 56.096 0.004 RESID 16 (E): CB 31.400 31.400 29.458 1.942 RESID 16 (E): H 8.220 8.220 8.816 -0.596 RESID 17 (Q): N 124.500 124.500 127.464 -2.964 RESID 17 (Q): HA 5.120 5.120 4.404 0.716 RESID 17 (Q): C 176.000 176.000 175.092 0.908 RESID 17 (Q): CA 55.200 55.200 55.196 0.004 RESID 17 (Q): CB 30.400 30.400 27.760 2.640 RESID 17 (Q): H 8.810 8.810 8.495 0.315 RESID 18 (I): N 118.700 118.700 122.959 -4.259 RESID 18 (I): C 174.400 174.400 173.861 0.539 RESID 18 (I): CA 59.600 59.600 61.067 -1.467 RESID 18 (I): H 8.840 8.840 7.612 1.228 RESID 19 (G): C 174.800 174.800 174.181 0.619 RESID 19 (G): CA 43.100 43.100 44.766 -1.666 RESID 20 (D): N 119.100 119.100 120.447 -1.347 RESID 20 (D): HA 4.590 4.590 4.643 -0.053 RESID 20 (D): C 179.900 179.900 175.544 4.356 RESID 20 (D): CA 58.000 58.000 54.045 3.955 RESID 20 (D): H 8.090 8.090 8.335 -0.245 RESID 21 (S): N 112.000 112.000 117.966 -5.966 RESID 21 (S): HA 4.320 4.320 4.710 -0.390 RESID 21 (S): CA 60.700 60.700 57.878 2.822 RESID 21 (S): CB 62.500 62.500 64.092 -1.592 RESID 21 (S): H 8.750 8.750 8.228 0.522 RESID 22 (E): N 119.000 119.000 124.589 -5.589 RESID 22 (E): HA 4.580 4.580 4.412 0.168 RESID 22 (E): C 176.000 176.000 177.036 -1.036 RESID 22 (E): CA 56.200 56.200 56.493 -0.293 RESID 22 (E): CB 31.600 31.600 30.942 0.658 RESID 22 (E): H 7.660 7.660 8.835 -1.175 RESID 23 (F): N 120.900 120.900 120.748 0.152 RESID 23 (F): HA 3.570 3.570 4.560 -0.990 RESID 23 (F): C 176.500 176.500 174.995 1.505 RESID 23 (F): CA 63.100 63.100 58.207 4.893 RESID 23 (F): CB 40.700 40.700 39.082 1.618 RESID 23 (F): H 7.490 7.490 7.773 -0.283 RESID 24 (D): N 118.500 118.500 126.399 -7.899 RESID 24 (D): HA 4.630 4.630 4.977 -0.347 RESID 24 (D): C 178.400 178.400 174.969 3.431 RESID 24 (D): CA 56.700 56.700 52.463 4.237 RESID 24 (D): CB 40.200 40.200 43.643 -3.443 RESID 24 (D): H 8.900 8.900 8.930 -0.030 RESID 25 (N): N 117.200 117.200 118.584 -1.384 RESID 25 (N): HA 4.200 4.200 5.433 -1.233 RESID 25 (N): C 176.400 176.400 174.952 1.448 RESID 25 (N): CA 56.000 56.000 52.736 3.264 RESID 25 (N): CB 39.000 39.000 39.867 -0.867 RESID 26 (K): N 112.800 112.800 114.545 -1.745 RESID 26 (K): HA 4.000 4.000 4.838 -0.838 RESID 26 (K): C 175.500 175.500 175.063 0.437 RESID 26 (K): CA 56.300 56.300 54.722 1.578 RESID 26 (K): CB 33.000 33.000 35.824 -2.824 RESID 26 (K): H 7.730 7.730 8.668 -0.938 RESID 27 (V): N 114.500 114.500 116.910 -2.410 RESID 27 (V): HA 4.040 4.040 4.310 -0.270 RESID 27 (V): C 177.900 177.900 174.802 3.098 RESID 27 (V): CA 63.700 63.700 60.995 2.705 RESID 27 (V): H 7.680 7.680 8.160 -0.480 RESID 28 (T): N 110.000 110.000 113.024 -3.024 RESID 28 (T): HA 3.710 3.710 4.101 -0.391 RESID 28 (T): C 175.800 175.800 176.265 -0.465 RESID 28 (T): CA 65.200 65.200 65.227 -0.027 RESID 28 (T): CB 68.100 68.100 69.112 -1.012 RESID 28 (T): H 7.010 7.010 8.453 -1.443 RESID 29 (S): N 113.600 113.600 112.246 1.354 RESID 29 (S): HA 4.480 4.480 4.342 0.138 RESID 29 (S): C 174.200 174.200 175.417 -1.217 RESID 29 (S): CA 58.500 58.500 60.502 -2.002 RESID 29 (S): CB 63.300 63.300 63.136 0.164 RESID 29 (S): H 8.350 8.350 8.040 0.310 RESID 30 (C): N 120.000 120.000 119.136 0.864 RESID 30 (C): HA 4.120 4.120 4.582 -0.462 RESID 30 (C): C 174.200 174.200 175.984 -1.784 RESID 30 (C): CA 69.700 69.700 59.167 10.533 RESID 30 (C): CB 27.800 27.800 26.689 1.111 RESID 30 (C): H 6.810 6.810 8.176 -1.366 RESID 31 (N): N 124.300 124.300 120.664 3.636 RESID 31 (N): HA 5.110 5.110 4.265 0.845 RESID 31 (N): C 174.900 174.900 176.098 -1.198 RESID 31 (N): CA 52.400 52.400 56.741 -4.341 RESID 31 (N): CB 38.500 38.500 38.338 0.162 RESID 31 (N): H 8.760 8.760 8.114 0.646 RESID 32 (D): N 119.000 119.000 116.607 2.393 RESID 32 (D): HA 4.560 4.560 3.935 0.625 RESID 32 (D): C 176.600 176.600 178.995 -2.395 RESID 32 (D): CA 53.500 53.500 56.705 -3.205 RESID 32 (D): CB 42.000 42.000 39.884 2.116 RESID 32 (D): H 7.720 7.720 8.646 -0.926 RESID 33 (N): N 115.400 115.400 117.742 -2.342 RESID 33 (N): HA 4.170 4.170 4.368 -0.198 RESID 33 (N): C 173.700 173.700 176.104 -2.404 RESID 33 (N): CA 54.300 54.300 55.719 -1.419 RESID 33 (N): CB 37.800 37.800 38.656 -0.856 RESID 33 (N): H 9.750 9.750 8.129 1.621 RESID 34 (I): N 120.700 120.700 114.599 6.101 RESID 34 (I): HA 4.020 4.020 4.290 -0.270 RESID 34 (I): C 175.500 175.500 177.228 -1.728 RESID 34 (I): CA 59.400 59.400 62.292 -2.892 RESID 34 (I): CB 37.500 37.500 39.193 -1.693 RESID 34 (I): H 7.850 7.850 7.637 0.213 RESID 35 (L): N 128.400 128.400 121.686 6.714 RESID 35 (L): HA 4.670 4.670 4.239 0.431 RESID 35 (L): C 173.700 173.700 178.216 -4.516 RESID 35 (L): CA 54.900 54.900 57.957 -3.057 RESID 35 (L): CB 42.400 42.400 42.021 0.379 RESID 35 (L): H 8.100 8.100 8.050 0.050 RESID 36 (I): N 128.800 128.800 121.388 7.412 RESID 36 (I): HA 5.050 5.050 3.771 1.279 RESID 36 (I): C 175.800 175.800 178.176 -2.376 RESID 36 (I): CA 59.800 59.800 64.979 -5.179 RESID 36 (I): CB 39.900 39.900 37.110 2.790 RESID 36 (I): H 9.320 9.320 7.684 1.636 RESID 37 (L): N 129.600 129.600 120.681 8.919 RESID 37 (L): HA 5.270 5.270 4.187 1.083 RESID 37 (L): C 175.500 175.500 176.552 -1.052 RESID 37 (L): CA 54.000 54.000 55.819 -1.819 RESID 37 (L): CB 44.800 44.800 42.190 2.610 RESID 37 (L): H 9.400 9.400 7.740 1.660 RESID 38 (V): N 120.100 120.100 122.825 -2.725 RESID 38 (V): HA 4.590 4.590 3.938 0.652 RESID 38 (V): C 174.000 174.000 176.073 -2.073 RESID 38 (V): CA 61.100 61.100 64.013 -2.913 RESID 38 (V): CB 33.500 33.500 31.409 2.091 RESID 38 (V): H 9.440 9.440 7.589 1.851 RESID 39 (D): N 125.600 125.600 127.122 -1.522 RESID 39 (D): HA 5.170 5.170 4.773 0.397 RESID 39 (D): CA 51.900 51.900 54.545 -2.645 RESID 39 (D): CB 38.800 38.800 41.202 -2.401 RESID 39 (D): H 9.240 9.240 8.592 0.648 RESID 40 (F): N 119.600 119.600 119.074 0.526 RESID 40 (F): H 8.860 8.860 7.876 0.984 RESID 53 (P): HA 4.410 4.410 4.275 0.135 RESID 53 (P): CA 65.500 65.500 63.191 2.309 RESID 53 (P): CB 30.800 30.800 29.593 1.207 RESID 54 (Q): N 115.300 115.300 120.099 -4.799 RESID 54 (Q): HA 4.200 4.200 4.336 -0.136 RESID 54 (Q): C 179.400 179.400 173.281 6.119 RESID 54 (Q): CA 58.000 58.000 54.486 3.514 RESID 54 (Q): H 7.080 7.080 7.631 -0.551 RESID 55 (L): HA 3.990 3.990 4.318 -0.328 RESID 55 (L): C 178.700 178.700 176.094 2.606 RESID 55 (L): CA 57.300 57.300 55.045 2.255 RESID 55 (L): CB 41.300 41.300 42.312 -1.012 RESID 56 (E): N 118.900 118.900 121.328 -2.428 RESID 56 (E): HA 3.840 3.840 4.322 -0.482 RESID 56 (E): C 179.100 179.100 177.436 1.664 RESID 56 (E): CA 59.500 59.500 56.539 2.961 RESID 56 (E): CB 29.000 29.000 30.923 -1.923 RESID 56 (E): H 8.150 8.150 7.816 0.334 RESID 57 (K): N 117.000 117.000 124.465 -7.465 RESID 57 (K): HA 4.070 4.070 4.187 -0.117 RESID 57 (K): C 179.800 179.800 176.269 3.531 RESID 57 (K): CA 59.000 59.000 57.271 1.729 RESID 57 (K): CB 31.900 31.900 32.664 -0.764 RESID 57 (K): H 7.160 7.160 8.636 -1.476 RESID 58 (L): N 119.900 119.900 116.959 2.941 RESID 58 (L): HA 4.200 4.200 4.093 0.107 RESID 58 (L): C 178.700 178.700 176.545 2.155 RESID 58 (L): CA 57.700 57.700 55.906 1.794 RESID 58 (L): CB 41.700 41.700 40.950 0.750 RESID 58 (L): H 7.650 7.650 8.183 -0.533 RESID 59 (A): N 120.700 120.700 122.628 -1.928 RESID 59 (A): HA 3.860 3.860 4.522 -0.662 RESID 59 (A): C 180.000 180.000 177.968 2.032 RESID 59 (A): CA 54.600 54.600 52.948 1.652 RESID 59 (A): CB 18.000 18.000 19.474 -1.474 RESID 59 (A): H 8.440 8.440 7.741 0.699 RESID 60 (Q): N 113.100 113.100 118.238 -5.138 RESID 60 (Q): HA 4.060 4.060 4.249 -0.189 RESID 60 (Q): C 177.800 177.800 175.131 2.669 RESID 60 (Q): CA 57.500 57.500 55.376 2.124 RESID 60 (Q): CB 28.800 28.800 28.187 0.613 RESID 60 (Q): H 7.340 7.340 8.441 -1.101 RESID 61 (Q): HA 4.030 4.030 4.255 -0.225 RESID 61 (Q): C 177.300 177.300 176.605 0.695 RESID 61 (Q): CA 57.800 57.800 57.199 0.601 RESID 61 (Q): CB 29.000 29.000 28.936 0.064 RESID 62 (Y): N 117.300 117.300 118.849 -1.549 RESID 62 (Y): HA 4.980 4.980 4.302 0.678 RESID 62 (Y): C 175.800 175.800 178.331 -2.531 RESID 62 (Y): CA 57.100 57.100 61.432 -4.332 RESID 62 (Y): CB 37.900 37.900 37.727 0.173 RESID 62 (Y): H 7.950 7.950 8.742 -0.792 RESID 63 (T): N 111.900 111.900 112.372 -0.472 RESID 63 (T): HA 4.190 4.190 4.021 0.169 RESID 63 (T): C 175.700 175.700 176.950 -1.250 RESID 63 (T): CA 64.600 64.600 65.688 -1.088 RESID 63 (T): CB 69.200 69.200 67.874 1.325 RESID 63 (T): H 7.110 7.110 7.594 -0.484 RESID 64 (E): N 117.500 117.500 118.685 -1.185 RESID 64 (E): HA 4.300 4.300 3.979 0.321 RESID 64 (E): C 177.400 177.400 179.036 -1.636 RESID 64 (E): CA 58.000 58.000 59.494 -1.494 RESID 64 (E): CB 30.100 30.100 29.192 0.908 RESID 64 (E): H 8.610 8.610 7.875 0.735 RESID 65 (N): N 113.300 113.300 118.532 -5.232 RESID 65 (N): HA 4.990 4.990 4.430 0.560 RESID 65 (N): C 173.600 173.600 178.404 -4.804 RESID 65 (N): CA 54.000 54.000 56.313 -2.313 RESID 65 (N): CB 41.100 41.100 38.393 2.707 RESID 65 (N): H 8.050 8.050 8.245 -0.195 RESID 66 (V): N 119.200 119.200 117.584 1.616 RESID 66 (V): HA 5.540 5.540 3.925 1.615 RESID 66 (V): C 174.900 174.900 178.000 -3.100 RESID 66 (V): CA 59.900 59.900 64.296 -4.396 RESID 66 (V): CB 35.700 35.700 30.896 4.804 RESID 66 (V): H 7.890 7.890 8.046 -0.156 RESID 67 (K): N 127.600 127.600 119.583 8.017 RESID 67 (K): HA 4.560 4.560 3.882 0.678 RESID 67 (K): C 173.600 173.600 178.563 -4.963 RESID 67 (K): CA 54.100 54.100 59.418 -5.318 RESID 67 (K): CB 36.200 36.200 31.686 4.514 RESID 67 (K): H 8.700 8.700 8.273 0.427 RESID 68 (I): N 123.200 123.200 115.887 7.313 RESID 68 (I): HA 4.580 4.580 3.886 0.694 RESID 68 (I): C 173.900 173.900 179.043 -5.143 RESID 68 (I): CA 60.500 60.500 63.532 -3.033 RESID 68 (I): CB 38.500 38.500 37.972 0.528 RESID 68 (I): H 8.770 8.770 7.668 1.102 RESID 69 (Y): N 124.400 124.400 118.389 6.011 RESID 69 (Y): HA 5.660 5.660 4.201 1.459 RESID 69 (Y): CA 55.600 55.600 60.222 -4.622 RESID 69 (Y): CB 43.400 43.400 39.105 4.295 RESID 69 (Y): H 9.060 9.060 7.649 1.411 RESID 73 (I): C 177.400 177.400 173.790 3.610 RESID 73 (I): CA 62.600 62.600 61.242 1.358 RESID 74 (E): N 121.800 121.800 119.175 2.625 RESID 74 (E): HA 4.280 4.280 4.833 -0.553 RESID 74 (E): C 177.800 177.800 174.627 3.173 RESID 74 (E): CA 58.900 58.900 55.148 3.752 RESID 74 (E): CB 29.700 29.700 33.330 -3.630 RESID 74 (E): H 8.560 8.560 7.857 0.703 RESID 75 (D): N 114.200 114.200 123.792 -9.592 RESID 75 (D): C 175.800 175.800 174.091 1.709 RESID 75 (D): CA 54.000 54.000 51.586 2.414 RESID 75 (D): CB 42.800 42.800 45.520 -2.720 RESID 75 (D): H 6.840 6.840 8.876 -2.036 RESID 76 (N): N 118.400 118.400 118.395 0.005 RESID 76 (N): HA 5.020 5.020 5.379 -0.359 RESID 76 (N): C 174.000 174.000 173.289 0.711 RESID 76 (N): CA 53.700 53.700 52.320 1.380 RESID 76 (N): CB 41.600 41.600 41.826 -0.226 RESID 76 (N): H 7.600 7.600 8.201 -0.601 RESID 77 (Q): N 122.000 122.000 124.599 -2.599 RESID 77 (Q): HA 4.740 4.740 4.915 -0.175 RESID 77 (Q): C 177.800 177.800 174.133 3.667 RESID 77 (Q): CA 56.400 56.400 53.840 2.560 RESID 77 (Q): CB 30.600 30.600 33.508 -2.908 RESID 77 (Q): H 9.040 9.040 9.036 0.004 RESID 78 (D): N 125.900 125.900 118.439 7.461 RESID 78 (D): HA 4.410 4.410 5.561 -1.151 RESID 78 (D): C 178.900 178.900 174.591 4.309 RESID 78 (D): CA 58.700 58.700 51.996 6.704 RESID 78 (D): CB 40.000 40.000 44.103 -4.103 RESID 78 (D): H 10.210 10.210 8.624 1.586 RESID 79 (V): N 123.800 123.800 119.676 4.124 RESID 79 (V): HA 3.490 3.490 4.389 -0.899 RESID 79 (V): C 178.400 178.400 175.670 2.730 RESID 79 (V): CA 66.500 66.500 62.109 4.391 RESID 79 (V): CB 30.500 30.500 33.470 -2.970 RESID 79 (V): H 8.130 8.130 8.624 -0.494 RESID 80 (A): N 121.800 121.800 121.117 0.683 RESID 80 (A): HA 3.510 3.510 4.118 -0.608 RESID 80 (A): C 179.600 179.600 176.007 3.593 RESID 80 (A): CA 54.900 54.900 53.485 1.415 RESID 80 (A): CB 17.300 17.300 17.750 -0.450 RESID 80 (A): H 9.250 9.250 8.351 0.899 RESID 81 (T): N 113.200 113.200 110.862 2.338 RESID 81 (T): HA 3.960 3.960 4.682 -0.722 RESID 81 (T): C 177.700 177.700 173.906 3.794 RESID 81 (T): CA 66.400 66.400 59.636 6.764 RESID 81 (T): CB 68.500 68.500 71.674 -3.174 RESID 81 (T): H 7.990 7.990 7.983 0.007 RESID 82 (Q): N 123.800 123.800 121.202 2.598 RESID 82 (Q): HA 3.850 3.850 4.304 -0.454 RESID 82 (Q): C 177.900 177.900 175.778 2.122 RESID 82 (Q): CA 58.900 58.900 57.483 1.417 RESID 82 (Q): CB 28.000 28.000 29.457 -1.457 RESID 82 (Q): H 8.170 8.170 8.512 -0.342 RESID 83 (Y): N 112.900 112.900 114.877 -1.977 RESID 83 (Y): HA 4.430 4.430 4.666 -0.236 RESID 83 (Y): C 175.300 175.300 176.213 -0.913 RESID 83 (Y): CA 59.000 59.000 58.853 0.147 RESID 83 (Y): CB 38.500 38.500 39.147 -0.647 RESID 83 (Y): H 7.780 7.780 8.219 -0.439 RESID 84 (G): N 110.200 110.200 109.426 0.774 RESID 84 (G): C 175.300 175.300 173.467 1.833 RESID 84 (G): CA 47.100 47.100 45.365 1.735 RESID 84 (G): H 7.670 7.670 8.452 -0.782 RESID 85 (V): N 121.300 121.300 118.987 2.313 RESID 85 (V): HA 3.870 3.870 4.378 -0.508 RESID 85 (V): CA 63.000 63.000 61.674 1.326 RESID 85 (V): CB 30.500 30.500 33.059 -2.559 RESID 85 (V): H 8.500 8.500 7.795 0.705 RESID 90 (T): HA 5.170 5.170 3.977 1.193 RESID 90 (T): C 172.300 172.300 176.520 -4.220 RESID 90 (T): CA 63.500 63.500 64.345 -0.845 RESID 90 (T): CB 73.300 73.300 68.380 4.920 RESID 91 (I): N 126.600 126.600 117.023 9.577 RESID 91 (I): HA 5.590 5.590 4.110 1.480 RESID 91 (I): C 175.900 175.900 176.634 -0.734 RESID 91 (I): CA 58.400 58.400 61.423 -3.023 RESID 91 (I): CB 40.000 40.000 38.334 1.666 RESID 91 (I): H 9.340 9.340 7.680 1.660 RESID 92 (L): N 125.700 125.700 119.445 6.255 RESID 92 (L): HA 5.120 5.120 3.925 1.196 RESID 92 (L): C 176.100 176.100 175.988 0.112 RESID 92 (L): CA 53.100 53.100 55.049 -1.949 RESID 92 (L): H 9.120 9.120 7.652 1.468 RESID 93 (M): N 117.700 117.700 120.192 -2.492 RESID 93 (M): HA 5.860 5.860 4.641 1.219 RESID 93 (M): C 174.400 174.400 175.997 -1.597 RESID 93 (M): CA 54.400 54.400 54.359 0.041 RESID 93 (M): CB 34.100 34.100 33.445 0.655 RESID 93 (M): H 8.080 8.080 8.020 0.060 RESID 94 (F): N 123.300 123.300 127.150 -3.850 RESID 94 (F): HA 5.570 5.570 4.338 1.232 RESID 94 (F): C 174.800 174.800 176.216 -1.416 RESID 94 (F): CA 55.900 55.900 57.596 -1.696 RESID 94 (F): CB 44.800 44.800 39.799 5.001 RESID 94 (F): H 9.990 9.990 8.530 1.460 RESID 95 (K): N 117.100 117.100 121.726 -4.626 RESID 95 (K): C 176.500 176.500 175.516 0.984 RESID 95 (K): CA 57.500 57.500 56.782 0.718 RESID 95 (K): CB 37.200 37.200 30.534 6.666 RESID 95 (K): H 8.630 8.630 8.462 0.168 RESID 96 (N): N 130.400 130.400 114.773 15.627 RESID 96 (N): HA 4.820 4.820 4.570 0.250 RESID 96 (N): C 175.900 175.900 172.778 3.122 RESID 96 (N): CA 54.500 54.500 49.118 5.382 RESID 96 (N): CB 36.900 36.900 40.520 -3.620 RESID 96 (N): H 10.190 10.190 7.944 2.246 RESID 97 (G): C 173.700 173.700 173.841 -0.141 RESID 97 (G): CA 46.000 46.000 44.364 1.636 RESID 98 (K): N 120.300 120.300 122.944 -2.644 RESID 98 (K): HA 4.740 4.740 4.620 0.120 RESID 98 (K): C 175.500 175.500 175.162 0.338 RESID 98 (K): CA 54.700 54.700 55.500 -0.800 RESID 98 (K): CB 34.200 34.200 35.972 -1.772 RESID 98 (K): H 7.840 7.840 8.179 -0.339 RESID 99 (K): N 124.900 124.900 120.977 3.923 RESID 99 (K): HA 3.610 3.610 5.134 -1.524 RESID 99 (K): C 176.300 176.300 174.759 1.541 RESID 99 (K): CA 56.600 56.600 55.092 1.508 RESID 99 (K): CB 31.500 31.500 36.181 -4.681 RESID 99 (K): H 8.880 8.880 8.718 0.162 RESID 100 (L): N 128.800 128.800 124.026 4.774 RESID 100 (L): HA 4.440 4.440 4.566 -0.126 RESID 100 (L): C 177.400 177.400 175.120 2.280 RESID 100 (L): CA 55.300 55.300 53.556 1.744 RESID 100 (L): CB 44.100 44.100 46.030 -1.930 RESID 100 (L): H 9.320 9.320 8.590 0.730 RESID 101 (S): N 109.000 109.000 117.399 -8.399 RESID 101 (S): HA 4.550 4.550 4.956 -0.406 RESID 101 (S): C 172.400 172.400 173.176 -0.776 RESID 101 (S): CA 57.200 57.200 58.022 -0.822 RESID 101 (S): CB 64.400 64.400 63.796 0.604 RESID 101 (S): H 7.260 7.260 8.666 -1.406 RESID 102 (Q): N 119.900 119.900 123.614 -3.714 RESID 102 (Q): HA 5.220 5.220 5.640 -0.420 RESID 102 (Q): C 173.800 173.800 174.765 -0.965 RESID 102 (Q): CA 54.400 54.400 53.433 0.967 RESID 102 (Q): CB 31.800 31.800 33.289 -1.489 RESID 102 (Q): H 8.230 8.230 9.061 -0.831 RESID 103 (V): N 123.800 123.800 118.704 5.096 RESID 103 (V): HA 4.330 4.330 4.405 -0.075 RESID 103 (V): C 174.600 174.600 175.186 -0.586 RESID 103 (V): CA 61.700 61.700 62.325 -0.625 RESID 103 (V): CB 34.600 34.600 34.710 -0.110 RESID 103 (V): H 9.310 9.310 9.154 0.156 RESID 104 (I): N 129.400 129.400 124.219 5.181 RESID 104 (I): C 176.400 176.400 176.277 0.123 RESID 104 (I): CA 61.500 61.500 62.147 -0.647 RESID 104 (I): CB 38.700 38.700 37.222 1.478 RESID 104 (I): H 8.970 8.970 8.777 0.193 RESID 105 (G): N 115.400 115.400 100.731 14.669 RESID 105 (G): C 172.700 172.700 173.831 -1.131 RESID 105 (G): CA 43.700 43.700 45.396 -1.696 RESID 105 (G): H 8.500 8.500 8.472 0.028 RESID 106 (A): N 120.200 120.200 122.644 -2.444 RESID 106 (A): HA 4.380 4.380 4.731 -0.351 RESID 106 (A): C 176.300 176.300 176.005 0.295 RESID 106 (A): CA 50.500 50.500 50.545 -0.045 RESID 106 (A): CB 18.400 18.400 22.563 -4.163 RESID 106 (A): H 8.360 8.360 7.921 0.439 RESID 107 (D): N 121.100 121.100 123.346 -2.246 RESID 107 (D): HA 4.770 4.770 5.392 -0.622 RESID 107 (D): C 176.600 176.600 175.425 1.175 RESID 107 (D): CA 52.600 52.600 54.059 -1.459 RESID 107 (D): CB 40.600 40.600 41.633 -1.033 RESID 107 (D): H 7.610 7.610 8.717 -1.107 RESID 108 (I): N 125.700 125.700 122.764 2.936 RESID 108 (I): HA 4.010 4.010 4.323 -0.313 RESID 108 (I): C 176.400 176.400 175.604 0.796 RESID 108 (I): CA 60.700 60.700 61.546 -0.846 RESID 108 (I): CB 38.300 38.300 38.826 -0.526 RESID 108 (I): H 8.550 8.550 8.520 0.030 RESID 109 (S): N 117.700 117.700 110.691 7.009 RESID 109 (S): HA 4.180 4.180 4.648 -0.468 RESID 109 (S): C 177.300 177.300 171.698 5.602 RESID 109 (S): CA 61.700 61.700 57.955 3.745 RESID 109 (S): CB 62.100 62.100 65.856 -3.756 RESID 109 (S): H 8.330 8.330 7.449 0.881 RESID 110 (K): N 123.200 123.200 119.953 3.247 RESID 110 (K): HA 4.220 4.220 4.649 -0.429 RESID 110 (K): CA 58.100 58.100 55.159 2.941 RESID 110 (K): CB 32.300 32.300 34.299 -1.999 RESID 110 (K): H 7.480 7.480 8.328 -0.848 RESID 111 (I): N 119.300 119.300 125.462 -6.162 RESID 111 (I): HA 4.030 4.030 4.232 -0.202 RESID 111 (I): C 177.200 177.200 174.784 2.416 RESID 111 (I): CA 61.100 61.100 60.945 0.155 RESID 111 (I): CB 37.800 37.800 39.404 -1.604 RESID 111 (I): H 7.640 7.640 8.178 -0.538 RESID 112 (I): N 118.700 118.700 125.343 -6.643 RESID 112 (I): HA 3.430 3.430 4.263 -0.833 RESID 112 (I): C 177.700 177.700 175.928 1.772 RESID 112 (I): CA 66.100 66.100 60.621 5.479 RESID 112 (I): CB 38.500 38.500 38.570 -0.070 RESID 112 (I): H 8.410 8.410 8.366 0.044 RESID 113 (S): N 113.800 113.800 123.262 -9.462 RESID 113 (S): HA 4.200 4.200 4.329 -0.129 RESID 113 (S): C 177.200 177.200 172.387 4.813 RESID 113 (S): CA 62.000 62.000 57.712 4.288 RESID 113 (S): H 7.920 7.920 8.105 -0.185 RESID 114 (E): N 119.400 119.400 121.591 -2.191 RESID 114 (E): HA 4.150 4.150 4.902 -0.752 RESID 114 (E): C 179.900 179.900 174.968 4.932 RESID 114 (E): CA 58.500 58.500 55.854 2.646 RESID 114 (E): CB 27.300 27.300 30.938 -3.638 RESID 114 (E): H 8.010 8.010 8.542 -0.532 RESID 115 (I): N 121.700 121.700 124.851 -3.151 RESID 115 (I): HA 3.380 3.380 4.428 -1.048 RESID 115 (I): C 178.100 178.100 175.425 2.675 RESID 115 (I): CA 66.000 66.000 61.160 4.840 RESID 115 (I): CB 37.700 37.700 40.520 -2.820 RESID 115 (I): H 8.370 8.370 8.062 0.308 RESID 116 (N): N 116.100 116.100 125.229 -9.129 RESID 116 (N): HA 4.330 4.330 4.348 -0.017 RESID 116 (N): C 177.900 177.900 175.873 2.027 RESID 116 (N): CA 55.900 55.900 54.914 0.986 RESID 116 (N): CB 37.600 37.600 39.131 -1.531 RESID 116 (N): H 8.230 8.230 8.847 -0.617 RESID 117 (N): N 115.400 115.400 117.328 -1.928 RESID 117 (N): HA 4.630 4.630 4.429 0.201 RESID 117 (N): C 176.200 176.200 177.574 -1.374 RESID 117 (N): CA 54.300 54.300 56.258 -1.958 RESID 117 (N): CB 39.100 39.100 38.095 1.005 RESID 117 (N): H 7.930 7.930 8.265 -0.335 RESID 118 (N): N 115.400 115.400 121.174 -5.774 RESID 118 (N): HA 5.010 5.010 4.652 0.358 RESID 118 (N): C 174.400 174.400 177.218 -2.818 RESID 118 (N): CA 54.200 54.200 54.970 -0.770 RESID 118 (N): CB 42.200 42.200 38.628 3.572 RESID 118 (N): H 7.710 7.710 7.774 -0.064 RESID 119 (I): N 117.300 117.300 118.307 -1.007 RESID 119 (I): HA 4.320 4.320 3.720 0.600 RESID 119 (I): C 174.900 174.900 177.952 -3.052 RESID 119 (I): CA 62.200 62.200 64.594 -2.394 RESID 119 (I): CB 39.200 39.200 37.463 1.737 RESID 119 (I): H 7.520 7.520 8.085 -0.565 RESID 120 (N): N 124.900 124.900 115.459 9.441 RESID 120 (N): HA 4.510 4.510 4.475 0.035 RESID 120 (N): CA 55.000 55.000 56.359 -1.359 RESID 120 (N): CB 40.200 40.200 37.566 2.634 RESID 120 (N): H 7.960 7.960 8.130 -0.170 N HA C CA CB H RESID 3 (T): -0.601 ----- 0.220 -1.096 0.810 -0.580 RESID 4 (L): 8.043 ----- 2.165 1.345 -0.948 1.156 RESID 5 (E): -0.629 ----- 0.487 0.836 -1.191 -0.260 RESID 6 (A): -2.347 ----- 1.192 1.762 -0.722 -0.032 RESID 7 (Q): -0.524 ----- 0.975 1.018 -0.860 -0.257 RESID 8 (T): -2.043 ----- 1.883 1.359 -0.745 0.750 RESID 9 (Q): 0.704 ----- 1.019 0.330 0.944 0.021 RESID 10 (G): -1.838 ----- ----- -0.870 ----- -0.152 RESID 11 (P): ----- 0.095 0.047 0.384 -0.082 ----- RESID 12 (G): 1.164 ----- ----- -0.864 ----- 0.316 RESID 13 (S): 0.360 -0.084 1.891 0.056 -2.144 0.481 RESID 14 (M): 1.223 -0.274 ----- 0.925 -1.847 1.110 RESID 15 (I): -0.284 -0.080 -1.011 -0.894 0.064 0.045 RESID 16 (E): 5.246 0.094 -1.321 0.004 1.942 -0.596 RESID 17 (Q): -2.964 0.716 0.908 0.004 2.640 0.315 RESID 18 (I): -4.259 ----- 0.539 -1.467 ----- 1.228 RESID 19 (G): ----- ----- 0.619 -1.666 ----- ----- RESID 20 (D): -1.347 -0.053 4.356 3.955 ----- -0.245 RESID 21 (S): -5.966 -0.390 ----- 2.822 -1.592 0.522 RESID 22 (E): -5.589 0.168 -1.036 -0.293 0.658 -1.175 RESID 23 (F): 0.152 -0.990 1.505 4.893 1.618 -0.283 RESID 24 (D): -7.899 -0.347 3.431 4.237 -3.443 -0.030 RESID 25 (N): -1.384 -1.233 1.448 3.264 -0.867 ----- RESID 26 (K): -1.745 -0.838 0.437 1.578 -2.824 -0.938 RESID 27 (V): -2.410 -0.270 3.098 2.705 ----- -0.480 RESID 28 (T): -3.024 -0.391 -0.465 -0.027 -1.012 -1.443 RESID 29 (S): 1.354 0.138 -1.217 -2.002 0.164 0.310 RESID 30 (C): 0.864 -0.462 -1.784 10.533 1.111 -1.366 RESID 31 (N): 3.636 0.845 -1.198 -4.341 0.162 0.646 RESID 32 (D): 2.393 0.625 -2.395 -3.205 2.116 -0.926 RESID 33 (N): -2.342 -0.198 -2.404 -1.419 -0.856 1.621 RESID 34 (I): 6.101 -0.270 -1.728 -2.892 -1.693 0.213 RESID 35 (L): 6.714 0.431 -4.516 -3.057 0.379 0.050 RESID 36 (I): 7.412 1.279 -2.376 -5.179 2.790 1.636 RESID 37 (L): 8.919 1.083 -1.052 -1.819 2.610 1.660 RESID 38 (V): -2.725 0.652 -2.073 -2.913 2.091 1.851 RESID 39 (D): -1.522 0.397 ----- -2.645 -2.401 0.648 RESID 40 (F): 0.526 ----- ----- ----- ----- 0.984 RESID 53 (P): ----- 0.135 ----- 2.309 1.207 ----- RESID 54 (Q): -4.799 -0.136 6.119 3.514 ----- -0.551 RESID 55 (L): ----- -0.328 2.606 2.255 -1.012 ----- RESID 56 (E): -2.428 -0.482 1.664 2.961 -1.923 0.334 RESID 57 (K): -7.465 -0.117 3.531 1.729 -0.764 -1.476 RESID 58 (L): 2.941 0.107 2.155 1.794 0.750 -0.533 RESID 59 (A): -1.928 -0.662 2.032 1.652 -1.474 0.699 RESID 60 (Q): -5.138 -0.189 2.669 2.124 0.613 -1.101 RESID 61 (Q): ----- -0.225 0.695 0.601 0.064 ----- RESID 62 (Y): -1.549 0.678 -2.531 -4.332 0.173 -0.792 RESID 63 (T): -0.472 0.169 -1.250 -1.088 1.325 -0.484 RESID 64 (E): -1.185 0.321 -1.636 -1.494 0.908 0.735 RESID 65 (N): -5.232 0.560 -4.804 -2.313 2.707 -0.195 RESID 66 (V): 1.616 1.615 -3.100 -4.396 4.804 -0.156 RESID 67 (K): 8.017 0.678 -4.963 -5.318 4.514 0.427 RESID 68 (I): 7.313 0.694 -5.143 -3.033 0.528 1.102 RESID 69 (Y): 6.011 1.459 ----- -4.622 4.295 1.411 RESID 73 (I): ----- ----- 3.610 1.358 ----- ----- RESID 74 (E): 2.625 -0.553 3.173 3.752 -3.630 0.703 RESID 75 (D): -9.592 ----- 1.709 2.414 -2.720 -2.036 RESID 76 (N): 0.005 -0.359 0.711 1.380 -0.226 -0.601 RESID 77 (Q): -2.599 -0.175 3.667 2.560 -2.908 0.004 RESID 78 (D): 7.461 -1.151 4.309 6.704 -4.103 1.586 RESID 79 (V): 4.124 -0.899 2.730 4.391 -2.970 -0.494 RESID 80 (A): 0.683 -0.608 3.593 1.415 -0.450 0.899 RESID 81 (T): 2.338 -0.722 3.794 6.764 -3.174 0.007 RESID 82 (Q): 2.598 -0.454 2.122 1.417 -1.457 -0.342 RESID 83 (Y): -1.977 -0.236 -0.913 0.147 -0.647 -0.439 RESID 84 (G): 0.774 ----- 1.833 1.735 ----- -0.782 RESID 85 (V): 2.313 -0.508 ----- 1.326 -2.559 0.705 RESID 90 (T): ----- 1.193 -4.220 -0.845 4.920 ----- RESID 91 (I): 9.577 1.480 -0.734 -3.023 1.666 1.660 RESID 92 (L): 6.255 1.196 0.112 -1.949 ----- 1.468 RESID 93 (M): -2.492 1.219 -1.597 0.041 0.655 0.060 RESID 94 (F): -3.850 1.232 -1.416 -1.696 5.001 1.460 RESID 95 (K): -4.626 ----- 0.984 0.718 6.666 0.168 RESID 96 (N): 15.627 0.250 3.122 5.382 -3.620 2.246 RESID 97 (G): ----- ----- -0.141 1.636 ----- ----- RESID 98 (K): -2.644 0.120 0.338 -0.800 -1.772 -0.339 RESID 99 (K): 3.923 -1.524 1.541 1.508 -4.681 0.162 RESID 100 (L): 4.774 -0.126 2.280 1.744 -1.930 0.730 RESID 101 (S): -8.399 -0.406 -0.776 -0.822 0.604 -1.406 RESID 102 (Q): -3.714 -0.420 -0.965 0.967 -1.489 -0.831 RESID 103 (V): 5.096 -0.075 -0.586 -0.625 -0.110 0.156 RESID 104 (I): 5.181 ----- 0.123 -0.647 1.478 0.193 RESID 105 (G): 14.669 ----- -1.131 -1.696 ----- 0.028 RESID 106 (A): -2.444 -0.351 0.295 -0.045 -4.163 0.439 RESID 107 (D): -2.246 -0.622 1.175 -1.459 -1.033 -1.107 RESID 108 (I): 2.936 -0.313 0.796 -0.846 -0.526 0.030 RESID 109 (S): 7.009 -0.468 5.602 3.745 -3.756 0.881 RESID 110 (K): 3.247 -0.429 ----- 2.941 -1.999 -0.848 RESID 111 (I): -6.162 -0.202 2.416 0.155 -1.604 -0.538 RESID 112 (I): -6.643 -0.833 1.772 5.479 -0.070 0.044 RESID 113 (S): -9.462 -0.129 4.813 4.288 ----- -0.185 RESID 114 (E): -2.191 -0.752 4.932 2.646 -3.638 -0.532 RESID 115 (I): -3.151 -1.048 2.675 4.840 -2.820 0.308 RESID 116 (N): -9.129 -0.017 2.027 0.986 -1.531 -0.617 RESID 117 (N): -1.928 0.201 -1.374 -1.958 1.005 -0.335 RESID 118 (N): -5.774 0.358 -2.818 -0.770 3.572 -0.064 RESID 119 (I): -1.007 0.600 -3.052 -2.394 1.737 -0.565 RESID 120 (N): 9.441 0.035 ----- -1.359 2.634 -0.170 DATA CS_STAT_INFO N RMS: 5.050 ppm Count: 92 Average Difference: -0.226 +/- 5.072 ppm DATA CS_STAT_INFO HA RMS: 0.639 ppm Count: 92 Average Difference: 0.003 +/- 0.643 ppm DATA CS_STAT_INFO C RMS: 2.499 ppm Count: 89 Average Difference: -0.509 +/- 2.461 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 99 Average Difference: -0.504 +/- 2.796 ppm DATA CS_STAT_INFO CB RMS: 2.357 ppm Count: 85 Average Difference: 0.189 +/- 2.363 ppm DATA CS_STAT_INFO HN RMS: 0.856 ppm Count: 91 Average Difference: -0.092 +/- 0.856 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 109.769 0.131 RESID 2 (G): C 174.400 174.400 174.200 0.200 RESID 2 (G): CA 45.600 45.600 44.941 0.658 RESID 2 (G): H 8.480 8.480 8.218 0.262 RESID 3 (T): N 113.700 113.700 114.704 -1.004 RESID 3 (T): C 174.900 174.900 173.918 0.982 RESID 3 (T): CA 62.400 62.400 62.340 0.060 RESID 3 (T): CB 70.000 70.000 69.729 0.271 RESID 3 (T): H 8.090 8.090 8.556 -0.466 RESID 4 (L): N 124.100 124.100 120.960 3.140 RESID 4 (L): C 177.600 177.600 175.595 2.005 RESID 4 (L): CA 55.700 55.700 54.574 1.126 RESID 4 (L): CB 42.300 42.300 42.679 -0.379 RESID 4 (L): H 8.400 8.400 8.189 0.211 RESID 5 (E): N 121.600 121.600 124.966 -3.366 RESID 5 (E): C 176.500 176.500 175.410 1.090 RESID 5 (E): CA 57.000 57.000 55.924 1.076 RESID 5 (E): CB 29.900 29.900 31.361 -1.461 RESID 5 (E): H 8.430 8.430 8.658 -0.228 RESID 6 (A): N 124.500 124.500 124.853 -0.353 RESID 6 (A): C 177.900 177.900 176.421 1.479 RESID 6 (A): CA 52.900 52.900 51.178 1.722 RESID 6 (A): CB 19.200 19.200 20.358 -1.158 RESID 6 (A): H 8.330 8.330 7.738 0.592 RESID 7 (Q): N 119.200 119.200 122.749 -3.549 RESID 7 (Q): C 176.400 176.400 175.099 1.301 RESID 7 (Q): CA 56.000 56.000 55.344 0.656 RESID 7 (Q): CB 29.200 29.200 29.574 -0.374 RESID 7 (Q): H 8.400 8.400 8.559 -0.159 RESID 8 (T): N 115.100 115.100 114.286 0.814 RESID 8 (T): C 174.500 174.500 173.929 0.571 RESID 8 (T): CA 62.300 62.300 62.667 -0.367 RESID 8 (T): CB 70.000 70.000 69.794 0.206 RESID 8 (T): H 8.210 8.210 8.642 -0.432 RESID 9 (Q): N 122.300 122.300 118.737 3.563 RESID 9 (Q): C 176.100 176.100 174.970 1.130 RESID 9 (Q): CA 55.900 55.900 55.124 0.776 RESID 9 (Q): CB 29.500 29.500 31.481 -1.981 RESID 9 (Q): H 8.470 8.470 8.401 0.069 RESID 10 (G): N 110.300 110.300 108.788 1.512 RESID 10 (G): CA 44.400 44.400 44.632 -0.232 RESID 10 (G): H 8.360 8.360 8.547 -0.187 RESID 11 (P): HA 4.440 4.440 4.636 -0.196 RESID 11 (P): C 177.800 177.800 177.556 0.244 RESID 11 (P): CA 63.300 63.300 61.961 1.339 RESID 11 (P): CB 32.000 32.000 33.667 -1.667 RESID 12 (G): N 109.600 109.600 110.621 -1.021 RESID 12 (G): CA 44.900 44.900 46.277 -1.377 RESID 12 (G): H 8.600 8.600 8.422 0.178 RESID 13 (S): N 114.700 114.700 115.815 -1.115 RESID 13 (S): HA 4.510 4.510 4.295 0.215 RESID 13 (S): C 175.300 175.300 173.998 1.302 RESID 13 (S): CA 57.800 57.800 58.381 -0.581 RESID 13 (S): CB 62.300 62.300 63.453 -1.153 RESID 13 (S): H 8.130 8.130 7.958 0.172 RESID 14 (M): N 124.300 124.300 121.873 2.427 RESID 14 (M): HA 4.470 4.470 4.308 0.162 RESID 14 (M): CA 55.700 55.700 56.377 -0.677 RESID 14 (M): CB 32.700 32.700 32.776 -0.076 RESID 14 (M): H 9.430 9.430 8.274 1.156 RESID 15 (I): N 122.600 122.600 122.927 -0.327 RESID 15 (I): HA 4.010 4.010 4.008 0.002 RESID 15 (I): C 175.300 175.300 176.237 -0.937 RESID 15 (I): CA 60.700 60.700 62.130 -1.431 RESID 15 (I): CB 37.500 37.500 38.378 -0.878 RESID 15 (I): H 8.520 8.520 8.538 -0.018 RESID 16 (E): N 129.300 129.300 117.090 12.210 RESID 16 (E): HA 4.370 4.370 4.010 0.360 RESID 16 (E): C 175.500 175.500 175.921 -0.421 RESID 16 (E): CA 56.100 56.100 57.083 -0.983 RESID 16 (E): CB 31.400 31.400 28.452 2.948 RESID 16 (E): H 8.220 8.220 8.305 -0.085 RESID 17 (Q): N 124.500 124.500 120.246 4.254 RESID 17 (Q): HA 5.120 5.120 4.110 1.010 RESID 17 (Q): C 176.000 176.000 176.792 -0.792 RESID 17 (Q): CA 55.200 55.200 56.541 -1.341 RESID 17 (Q): CB 30.400 30.400 27.892 2.509 RESID 17 (Q): H 8.810 8.810 8.158 0.652 RESID 18 (I): N 118.700 118.700 128.172 -9.472 RESID 18 (I): C 174.400 174.400 174.588 -0.188 RESID 18 (I): CA 59.600 59.600 61.651 -2.051 RESID 18 (I): H 8.840 8.840 8.333 0.507 RESID 19 (G): C 174.800 174.800 174.109 0.691 RESID 19 (G): CA 43.100 43.100 45.142 -2.042 RESID 20 (D): N 119.100 119.100 120.593 -1.493 RESID 20 (D): HA 4.590 4.590 4.500 0.090 RESID 20 (D): C 179.900 179.900 174.686 5.214 RESID 20 (D): CA 58.000 58.000 53.515 4.485 RESID 20 (D): H 8.090 8.090 8.078 0.012 RESID 21 (S): N 112.000 112.000 120.697 -8.697 RESID 21 (S): HA 4.320 4.320 4.962 -0.642 RESID 21 (S): CA 60.700 60.700 57.584 3.115 RESID 21 (S): CB 62.500 62.500 63.990 -1.490 RESID 21 (S): H 8.750 8.750 8.513 0.237 RESID 22 (E): N 119.000 119.000 121.543 -2.543 RESID 22 (E): HA 4.580 4.580 4.259 0.321 RESID 22 (E): C 176.000 176.000 177.617 -1.617 RESID 22 (E): CA 56.200 56.200 57.727 -1.526 RESID 22 (E): CB 31.600 31.600 30.269 1.331 RESID 22 (E): H 7.660 7.660 8.456 -0.796 RESID 23 (F): N 120.900 120.900 119.191 1.709 RESID 23 (F): HA 3.570 3.570 4.374 -0.804 RESID 23 (F): C 176.500 176.500 175.540 0.960 RESID 23 (F): CA 63.100 63.100 58.681 4.419 RESID 23 (F): CB 40.700 40.700 39.123 1.577 RESID 23 (F): H 7.490 7.490 7.609 -0.119 RESID 24 (D): N 118.500 118.500 127.020 -8.520 RESID 24 (D): HA 4.630 4.630 5.090 -0.460 RESID 24 (D): C 178.400 178.400 175.237 3.163 RESID 24 (D): CA 56.700 56.700 52.292 4.408 RESID 24 (D): CB 40.200 40.200 44.058 -3.858 RESID 24 (D): H 8.900 8.900 8.770 0.130 RESID 25 (N): N 117.200 117.200 119.074 -1.874 RESID 25 (N): HA 4.200 4.200 5.259 -1.059 RESID 25 (N): C 176.400 176.400 175.229 1.171 RESID 25 (N): CA 56.000 56.000 52.599 3.401 RESID 25 (N): CB 39.000 39.000 39.588 -0.588 RESID 26 (K): N 112.800 112.800 117.965 -5.165 RESID 26 (K): HA 4.000 4.000 4.648 -0.648 RESID 26 (K): C 175.500 175.500 174.798 0.702 RESID 26 (K): CA 56.300 56.300 54.472 1.827 RESID 26 (K): CB 33.000 33.000 34.788 -1.788 RESID 26 (K): H 7.730 7.730 7.995 -0.265 RESID 27 (V): N 114.500 114.500 116.112 -1.612 RESID 27 (V): HA 4.040 4.040 4.383 -0.343 RESID 27 (V): C 177.900 177.900 175.482 2.418 RESID 27 (V): CA 63.700 63.700 60.675 3.025 RESID 27 (V): H 7.680 7.680 8.095 -0.415 RESID 28 (T): N 110.000 110.000 112.813 -2.813 RESID 28 (T): HA 3.710 3.710 4.037 -0.327 RESID 28 (T): C 175.800 175.800 176.356 -0.556 RESID 28 (T): CA 65.200 65.200 64.938 0.262 RESID 28 (T): CB 68.100 68.100 69.010 -0.909 RESID 28 (T): H 7.010 7.010 8.348 -1.338 RESID 29 (S): N 113.600 113.600 113.705 -0.105 RESID 29 (S): HA 4.480 4.480 4.339 0.141 RESID 29 (S): C 174.200 174.200 175.642 -1.442 RESID 29 (S): CA 58.500 58.500 60.392 -1.892 RESID 29 (S): CB 63.300 63.300 62.926 0.374 RESID 29 (S): H 8.350 8.350 8.143 0.207 RESID 30 (C): N 120.000 120.000 118.651 1.349 RESID 30 (C): HA 4.120 4.120 4.487 -0.367 RESID 30 (C): C 174.200 174.200 176.113 -1.913 RESID 30 (C): CA 69.700 69.700 59.114 10.586 RESID 30 (C): CB 27.800 27.800 26.704 1.096 RESID 30 (C): H 6.810 6.810 8.168 -1.358 RESID 31 (N): N 124.300 124.300 120.624 3.676 RESID 31 (N): HA 5.110 5.110 4.214 0.896 RESID 31 (N): C 174.900 174.900 176.036 -1.136 RESID 31 (N): CA 52.400 52.400 56.765 -4.365 RESID 31 (N): CB 38.500 38.500 38.320 0.180 RESID 31 (N): H 8.760 8.760 8.064 0.696 RESID 32 (D): N 119.000 119.000 116.750 2.250 RESID 32 (D): HA 4.560 4.560 3.884 0.676 RESID 32 (D): C 176.600 176.600 178.944 -2.344 RESID 32 (D): CA 53.500 53.500 56.679 -3.179 RESID 32 (D): CB 42.000 42.000 39.901 2.099 RESID 32 (D): H 7.720 7.720 8.663 -0.943 RESID 33 (N): N 115.400 115.400 117.891 -2.491 RESID 33 (N): HA 4.170 4.170 4.441 -0.271 RESID 33 (N): C 173.700 173.700 176.404 -2.704 RESID 33 (N): CA 54.300 54.300 55.520 -1.220 RESID 33 (N): CB 37.800 37.800 38.617 -0.817 RESID 33 (N): H 9.750 9.750 8.122 1.628 RESID 34 (I): N 120.700 120.700 115.485 5.215 RESID 34 (I): HA 4.020 4.020 4.310 -0.290 RESID 34 (I): C 175.500 175.500 177.032 -1.532 RESID 34 (I): CA 59.400 59.400 62.050 -2.650 RESID 34 (I): CB 37.500 37.500 39.606 -2.107 RESID 34 (I): H 7.850 7.850 7.665 0.185 RESID 35 (L): N 128.400 128.400 121.429 6.971 RESID 35 (L): HA 4.670 4.670 4.170 0.500 RESID 35 (L): C 173.700 173.700 178.637 -4.937 RESID 35 (L): CA 54.900 54.900 57.212 -2.312 RESID 35 (L): CB 42.400 42.400 41.880 0.520 RESID 35 (L): H 8.100 8.100 8.062 0.038 RESID 36 (I): N 128.800 128.800 121.244 7.556 RESID 36 (I): HA 5.050 5.050 3.798 1.252 RESID 36 (I): C 175.800 175.800 177.472 -1.672 RESID 36 (I): CA 59.800 59.800 64.841 -5.040 RESID 36 (I): CB 39.900 39.900 37.544 2.356 RESID 36 (I): H 9.320 9.320 7.603 1.717 RESID 37 (L): N 129.600 129.600 120.316 9.284 RESID 37 (L): HA 5.270 5.270 4.245 1.025 RESID 37 (L): C 175.500 175.500 176.826 -1.326 RESID 37 (L): CA 54.000 54.000 55.459 -1.459 RESID 37 (L): CB 44.800 44.800 42.377 2.422 RESID 37 (L): H 9.400 9.400 7.714 1.686 RESID 38 (V): N 120.100 120.100 123.250 -3.150 RESID 38 (V): HA 4.590 4.590 3.931 0.659 RESID 38 (V): C 174.000 174.000 175.277 -1.277 RESID 38 (V): CA 61.100 61.100 63.462 -2.361 RESID 38 (V): CB 33.500 33.500 30.072 3.428 RESID 38 (V): H 9.440 9.440 7.591 1.849 RESID 39 (D): N 125.600 125.600 126.508 -0.908 RESID 39 (D): HA 5.170 5.170 4.716 0.454 RESID 39 (D): CA 51.900 51.900 54.277 -2.377 RESID 39 (D): CB 38.800 38.800 41.289 -2.489 RESID 39 (D): H 9.240 9.240 8.449 0.791 RESID 40 (F): N 119.600 119.600 119.450 0.150 RESID 40 (F): H 8.860 8.860 7.973 0.887 RESID 53 (P): HA 4.410 4.410 4.387 0.023 RESID 53 (P): CA 65.500 65.500 62.344 3.156 RESID 53 (P): CB 30.800 30.800 31.270 -0.470 RESID 54 (Q): N 115.300 115.300 124.359 -9.059 RESID 54 (Q): HA 4.200 4.200 4.502 -0.302 RESID 54 (Q): C 179.400 179.400 173.068 6.332 RESID 54 (Q): CA 58.000 58.000 55.516 2.484 RESID 54 (Q): H 7.080 7.080 8.137 -1.057 RESID 55 (L): HA 3.990 3.990 4.498 -0.508 RESID 55 (L): C 178.700 178.700 175.882 2.818 RESID 55 (L): CA 57.300 57.300 53.811 3.489 RESID 55 (L): CB 41.300 41.300 43.215 -1.915 RESID 56 (E): N 118.900 118.900 117.556 1.344 RESID 56 (E): HA 3.840 3.840 4.094 -0.254 RESID 56 (E): C 179.100 179.100 177.137 1.963 RESID 56 (E): CA 59.500 59.500 57.136 2.364 RESID 56 (E): CB 29.000 29.000 29.332 -0.332 RESID 56 (E): H 8.150 8.150 8.400 -0.250 RESID 57 (K): N 117.000 117.000 121.419 -4.419 RESID 57 (K): HA 4.070 4.070 4.179 -0.109 RESID 57 (K): C 179.800 179.800 175.981 3.819 RESID 57 (K): CA 59.000 59.000 57.123 1.877 RESID 57 (K): CB 31.900 31.900 30.888 1.012 RESID 57 (K): H 7.160 7.160 8.086 -0.926 RESID 58 (L): N 119.900 119.900 122.813 -2.913 RESID 58 (L): HA 4.200 4.200 4.403 -0.203 RESID 58 (L): C 178.700 178.700 176.128 2.572 RESID 58 (L): CA 57.700 57.700 54.956 2.744 RESID 58 (L): CB 41.700 41.700 42.386 -0.686 RESID 58 (L): H 7.650 7.650 8.126 -0.476 RESID 59 (A): N 120.700 120.700 120.065 0.635 RESID 59 (A): HA 3.860 3.860 4.601 -0.741 RESID 59 (A): C 180.000 180.000 175.637 4.363 RESID 59 (A): CA 54.600 54.600 51.931 2.669 RESID 59 (A): CB 18.000 18.000 21.579 -3.579 RESID 59 (A): H 8.440 8.440 7.444 0.996 RESID 60 (Q): N 113.100 113.100 115.902 -2.802 RESID 60 (Q): HA 4.060 4.060 4.591 -0.531 RESID 60 (Q): C 177.800 177.800 174.078 3.722 RESID 60 (Q): CA 57.500 57.500 54.784 2.716 RESID 60 (Q): CB 28.800 28.800 28.690 0.110 RESID 60 (Q): H 7.340 7.340 8.217 -0.877 RESID 61 (Q): HA 4.030 4.030 4.390 -0.360 RESID 61 (Q): C 177.300 177.300 176.520 0.780 RESID 61 (Q): CA 57.800 57.800 56.873 0.927 RESID 61 (Q): CB 29.000 29.000 29.203 -0.203 RESID 62 (Y): N 117.300 117.300 118.611 -1.311 RESID 62 (Y): HA 4.980 4.980 4.290 0.690 RESID 62 (Y): C 175.800 175.800 178.341 -2.541 RESID 62 (Y): CA 57.100 57.100 61.504 -4.404 RESID 62 (Y): CB 37.900 37.900 37.719 0.181 RESID 62 (Y): H 7.950 7.950 8.789 -0.839 RESID 63 (T): N 111.900 111.900 112.669 -0.769 RESID 63 (T): HA 4.190 4.190 3.960 0.230 RESID 63 (T): C 175.700 175.700 176.856 -1.156 RESID 63 (T): CA 64.600 64.600 65.585 -0.985 RESID 63 (T): CB 69.200 69.200 68.446 0.754 RESID 63 (T): H 7.110 7.110 7.600 -0.490 RESID 64 (E): N 117.500 117.500 118.196 -0.696 RESID 64 (E): HA 4.300 4.300 3.992 0.308 RESID 64 (E): C 177.400 177.400 178.899 -1.499 RESID 64 (E): CA 58.000 58.000 59.245 -1.245 RESID 64 (E): CB 30.100 30.100 29.170 0.930 RESID 64 (E): H 8.610 8.610 7.845 0.765 RESID 65 (N): N 113.300 113.300 119.032 -5.732 RESID 65 (N): HA 4.990 4.990 4.432 0.558 RESID 65 (N): C 173.600 173.600 178.122 -4.522 RESID 65 (N): CA 54.000 54.000 56.316 -2.316 RESID 65 (N): CB 41.100 41.100 38.399 2.701 RESID 65 (N): H 8.050 8.050 8.241 -0.191 RESID 66 (V): N 119.200 119.200 117.091 2.109 RESID 66 (V): HA 5.540 5.540 3.968 1.572 RESID 66 (V): C 174.900 174.900 177.941 -3.041 RESID 66 (V): CA 59.900 59.900 63.967 -4.066 RESID 66 (V): CB 35.700 35.700 31.000 4.700 RESID 66 (V): H 7.890 7.890 8.049 -0.159 RESID 67 (K): N 127.600 127.600 120.099 7.501 RESID 67 (K): HA 4.560 4.560 3.893 0.667 RESID 67 (K): C 173.600 173.600 178.530 -4.930 RESID 67 (K): CA 54.100 54.100 59.529 -5.429 RESID 67 (K): CB 36.200 36.200 31.732 4.468 RESID 67 (K): H 8.700 8.700 8.228 0.472 RESID 68 (I): N 123.200 123.200 116.341 6.859 RESID 68 (I): HA 4.580 4.580 3.860 0.720 RESID 68 (I): C 173.900 173.900 179.151 -5.251 RESID 68 (I): CA 60.500 60.500 63.749 -3.249 RESID 68 (I): CB 38.500 38.500 37.995 0.505 RESID 68 (I): H 8.770 8.770 7.648 1.122 RESID 69 (Y): N 124.400 124.400 118.436 5.964 RESID 69 (Y): HA 5.660 5.660 4.212 1.448 RESID 69 (Y): CA 55.600 55.600 60.181 -4.581 RESID 69 (Y): CB 43.400 43.400 38.728 4.672 RESID 69 (Y): H 9.060 9.060 7.531 1.529 RESID 73 (I): C 177.400 177.400 173.705 3.695 RESID 73 (I): CA 62.600 62.600 61.090 1.510 RESID 74 (E): N 121.800 121.800 119.415 2.385 RESID 74 (E): HA 4.280 4.280 4.694 -0.413 RESID 74 (E): C 177.800 177.800 174.504 3.296 RESID 74 (E): CA 58.900 58.900 55.257 3.643 RESID 74 (E): CB 29.700 29.700 32.857 -3.157 RESID 74 (E): H 8.560 8.560 7.747 0.813 RESID 75 (D): N 114.200 114.200 125.802 -11.602 RESID 75 (D): C 175.800 175.800 174.103 1.697 RESID 75 (D): CA 54.000 54.000 51.423 2.576 RESID 75 (D): CB 42.800 42.800 44.961 -2.161 RESID 75 (D): H 6.840 6.840 8.859 -2.019 RESID 76 (N): N 118.400 118.400 119.040 -0.640 RESID 76 (N): HA 5.020 5.020 5.436 -0.416 RESID 76 (N): C 174.000 174.000 173.424 0.576 RESID 76 (N): CA 53.700 53.700 52.253 1.447 RESID 76 (N): CB 41.600 41.600 42.486 -0.886 RESID 76 (N): H 7.600 7.600 8.190 -0.590 RESID 77 (Q): N 122.000 122.000 123.089 -1.089 RESID 77 (Q): HA 4.740 4.740 4.982 -0.242 RESID 77 (Q): C 177.800 177.800 174.429 3.371 RESID 77 (Q): CA 56.400 56.400 53.879 2.521 RESID 77 (Q): CB 30.600 30.600 33.311 -2.711 RESID 77 (Q): H 9.040 9.040 9.004 0.036 RESID 78 (D): N 125.900 125.900 119.379 6.521 RESID 78 (D): HA 4.410 4.410 5.580 -1.170 RESID 78 (D): C 178.900 178.900 176.211 2.689 RESID 78 (D): CA 58.700 58.700 51.727 6.973 RESID 78 (D): CB 40.000 40.000 45.059 -5.059 RESID 78 (D): H 10.210 10.210 8.592 1.618 RESID 79 (V): N 123.800 123.800 116.013 7.787 RESID 79 (V): HA 3.490 3.490 3.953 -0.463 RESID 79 (V): C 178.400 178.400 175.190 3.210 RESID 79 (V): CA 66.500 66.500 61.898 4.603 RESID 79 (V): CB 30.500 30.500 32.775 -2.275 RESID 79 (V): H 8.130 8.130 8.028 0.102 RESID 80 (A): N 121.800 121.800 122.754 -0.954 RESID 80 (A): HA 3.510 3.510 4.216 -0.706 RESID 80 (A): C 179.600 179.600 177.221 2.379 RESID 80 (A): CA 54.900 54.900 52.548 2.352 RESID 80 (A): CB 17.300 17.300 19.698 -2.398 RESID 80 (A): H 9.250 9.250 8.116 1.134 RESID 81 (T): N 113.200 113.200 114.389 -1.189 RESID 81 (T): HA 3.960 3.960 4.272 -0.312 RESID 81 (T): C 177.700 177.700 174.873 2.827 RESID 81 (T): CA 66.400 66.400 60.581 5.819 RESID 81 (T): CB 68.500 68.500 70.082 -1.582 RESID 81 (T): H 7.990 7.990 7.658 0.332 RESID 82 (Q): N 123.800 123.800 121.523 2.277 RESID 82 (Q): HA 3.850 3.850 3.722 0.128 RESID 82 (Q): C 177.900 177.900 175.626 2.274 RESID 82 (Q): CA 58.900 58.900 58.058 0.842 RESID 82 (Q): CB 28.000 28.000 28.668 -0.667 RESID 82 (Q): H 8.170 8.170 8.263 -0.093 RESID 83 (Y): N 112.900 112.900 114.260 -1.360 RESID 83 (Y): HA 4.430 4.430 4.575 -0.145 RESID 83 (Y): C 175.300 175.300 175.407 -0.107 RESID 83 (Y): CA 59.000 59.000 58.303 0.697 RESID 83 (Y): CB 38.500 38.500 38.670 -0.170 RESID 83 (Y): H 7.780 7.780 7.896 -0.116 RESID 84 (G): N 110.200 110.200 109.386 0.814 RESID 84 (G): C 175.300 175.300 173.281 2.019 RESID 84 (G): CA 47.100 47.100 44.763 2.337 RESID 84 (G): H 7.670 7.670 8.346 -0.676 RESID 85 (V): N 121.300 121.300 117.838 3.462 RESID 85 (V): HA 3.870 3.870 4.290 -0.420 RESID 85 (V): CA 63.000 63.000 61.614 1.386 RESID 85 (V): CB 30.500 30.500 35.103 -4.603 RESID 85 (V): H 8.500 8.500 7.436 1.064 RESID 90 (T): HA 5.170 5.170 4.011 1.159 RESID 90 (T): C 172.300 172.300 176.574 -4.274 RESID 90 (T): CA 63.500 63.500 64.657 -1.157 RESID 90 (T): CB 73.300 73.300 68.621 4.679 RESID 91 (I): N 126.600 126.600 116.988 9.612 RESID 91 (I): HA 5.590 5.590 4.129 1.461 RESID 91 (I): C 175.900 175.900 176.833 -0.933 RESID 91 (I): CA 58.400 58.400 61.365 -2.965 RESID 91 (I): CB 40.000 40.000 38.137 1.863 RESID 91 (I): H 9.340 9.340 7.564 1.776 RESID 92 (L): N 125.700 125.700 118.932 6.768 RESID 92 (L): HA 5.120 5.120 4.016 1.104 RESID 92 (L): C 176.100 176.100 176.576 -0.476 RESID 92 (L): CA 53.100 53.100 54.901 -1.801 RESID 92 (L): H 9.120 9.120 7.799 1.321 RESID 93 (M): N 117.700 117.700 118.629 -0.929 RESID 93 (M): HA 5.860 5.860 4.682 1.178 RESID 93 (M): C 174.400 174.400 175.137 -0.737 RESID 93 (M): CA 54.400 54.400 54.856 -0.456 RESID 93 (M): CB 34.100 34.100 32.559 1.541 RESID 93 (M): H 8.080 8.080 8.286 -0.206 RESID 94 (F): N 123.300 123.300 122.295 1.005 RESID 94 (F): HA 5.570 5.570 4.653 0.917 RESID 94 (F): C 174.800 174.800 175.123 -0.323 RESID 94 (F): CA 55.900 55.900 58.386 -2.486 RESID 94 (F): CB 44.800 44.800 38.895 5.905 RESID 94 (F): H 9.990 9.990 8.301 1.689 RESID 95 (K): N 117.100 117.100 121.191 -4.091 RESID 95 (K): C 176.500 176.500 174.600 1.900 RESID 95 (K): CA 57.500 57.500 55.949 1.551 RESID 95 (K): CB 37.200 37.200 33.749 3.451 RESID 95 (K): H 8.630 8.630 7.537 1.093 RESID 96 (N): N 130.400 130.400 118.147 12.253 RESID 96 (N): HA 4.820 4.820 4.691 0.129 RESID 96 (N): C 175.900 175.900 173.042 2.858 RESID 96 (N): CA 54.500 54.500 52.959 1.541 RESID 96 (N): CB 36.900 36.900 38.782 -1.882 RESID 96 (N): H 10.190 10.190 8.377 1.813 RESID 97 (G): C 173.700 173.700 173.469 0.231 RESID 97 (G): CA 46.000 46.000 44.933 1.067 RESID 98 (K): N 120.300 120.300 119.459 0.841 RESID 98 (K): HA 4.740 4.740 4.441 0.299 RESID 98 (K): C 175.500 175.500 174.959 0.541 RESID 98 (K): CA 54.700 54.700 54.794 -0.094 RESID 98 (K): CB 34.200 34.200 35.286 -1.086 RESID 98 (K): H 7.840 7.840 7.663 0.176 RESID 99 (K): N 124.900 124.900 122.945 1.955 RESID 99 (K): HA 3.610 3.610 4.995 -1.385 RESID 99 (K): C 176.300 176.300 174.897 1.403 RESID 99 (K): CA 56.600 56.600 55.212 1.388 RESID 99 (K): CB 31.500 31.500 34.514 -3.014 RESID 99 (K): H 8.880 8.880 8.663 0.217 RESID 100 (L): N 128.800 128.800 126.967 1.833 RESID 100 (L): HA 4.440 4.440 4.646 -0.206 RESID 100 (L): C 177.400 177.400 175.272 2.128 RESID 100 (L): CA 55.300 55.300 53.292 2.008 RESID 100 (L): CB 44.100 44.100 45.764 -1.663 RESID 100 (L): H 9.320 9.320 8.613 0.707 RESID 101 (S): N 109.000 109.000 118.213 -9.213 RESID 101 (S): HA 4.550 4.550 4.917 -0.367 RESID 101 (S): C 172.400 172.400 173.433 -1.033 RESID 101 (S): CA 57.200 57.200 57.992 -0.792 RESID 101 (S): CB 64.400 64.400 63.934 0.467 RESID 101 (S): H 7.260 7.260 8.423 -1.163 RESID 102 (Q): N 119.900 119.900 123.661 -3.761 RESID 102 (Q): HA 5.220 5.220 5.615 -0.395 RESID 102 (Q): C 173.800 173.800 175.015 -1.215 RESID 102 (Q): CA 54.400 54.400 53.464 0.936 RESID 102 (Q): CB 31.800 31.800 33.039 -1.239 RESID 102 (Q): H 8.230 8.230 8.979 -0.749 RESID 103 (V): N 123.800 123.800 120.602 3.198 RESID 103 (V): HA 4.330 4.330 4.378 -0.048 RESID 103 (V): C 174.600 174.600 175.311 -0.711 RESID 103 (V): CA 61.700 61.700 62.484 -0.784 RESID 103 (V): CB 34.600 34.600 35.030 -0.430 RESID 103 (V): H 9.310 9.310 9.175 0.135 RESID 104 (I): N 129.400 129.400 127.509 1.891 RESID 104 (I): C 176.400 176.400 175.893 0.507 RESID 104 (I): CA 61.500 61.500 62.771 -1.271 RESID 104 (I): CB 38.700 38.700 37.277 1.423 RESID 104 (I): H 8.970 8.970 9.121 -0.151 RESID 105 (G): N 115.400 115.400 102.738 12.662 RESID 105 (G): C 172.700 172.700 173.621 -0.921 RESID 105 (G): CA 43.700 43.700 45.144 -1.444 RESID 105 (G): H 8.500 8.500 8.675 -0.175 RESID 106 (A): N 120.200 120.200 120.971 -0.771 RESID 106 (A): HA 4.380 4.380 4.675 -0.295 RESID 106 (A): C 176.300 176.300 175.955 0.345 RESID 106 (A): CA 50.500 50.500 50.327 0.173 RESID 106 (A): CB 18.400 18.400 22.839 -4.439 RESID 106 (A): H 8.360 8.360 7.807 0.553 RESID 107 (D): N 121.100 121.100 120.599 0.501 RESID 107 (D): HA 4.770 4.770 5.403 -0.633 RESID 107 (D): C 176.600 176.600 175.718 0.882 RESID 107 (D): CA 52.600 52.600 53.691 -1.091 RESID 107 (D): CB 40.600 40.600 41.898 -1.298 RESID 107 (D): H 7.610 7.610 8.626 -1.016 RESID 108 (I): N 125.700 125.700 122.062 3.638 RESID 108 (I): HA 4.010 4.010 4.410 -0.400 RESID 108 (I): C 176.400 176.400 176.003 0.397 RESID 108 (I): CA 60.700 60.700 60.887 -0.187 RESID 108 (I): CB 38.300 38.300 38.377 -0.077 RESID 108 (I): H 8.550 8.550 8.305 0.245 RESID 109 (S): N 117.700 117.700 110.245 7.455 RESID 109 (S): HA 4.180 4.180 4.504 -0.324 RESID 109 (S): C 177.300 177.300 171.834 5.466 RESID 109 (S): CA 61.700 61.700 58.002 3.698 RESID 109 (S): CB 62.100 62.100 64.819 -2.719 RESID 109 (S): H 8.330 8.330 7.551 0.779 RESID 110 (K): N 123.200 123.200 119.675 3.525 RESID 110 (K): HA 4.220 4.220 5.064 -0.844 RESID 110 (K): CA 58.100 58.100 54.807 3.293 RESID 110 (K): CB 32.300 32.300 35.738 -3.438 RESID 110 (K): H 7.480 7.480 8.593 -1.113 RESID 111 (I): N 119.300 119.300 121.803 -2.503 RESID 111 (I): HA 4.030 4.030 4.468 -0.438 RESID 111 (I): C 177.200 177.200 174.266 2.934 RESID 111 (I): CA 61.100 61.100 60.675 0.425 RESID 111 (I): CB 37.800 37.800 41.240 -3.440 RESID 111 (I): H 7.640 7.640 8.573 -0.933 RESID 112 (I): N 118.700 118.700 127.765 -9.065 RESID 112 (I): HA 3.430 3.430 4.492 -1.062 RESID 112 (I): C 177.700 177.700 176.362 1.338 RESID 112 (I): CA 66.100 66.100 60.974 5.126 RESID 112 (I): CB 38.500 38.500 38.097 0.403 RESID 112 (I): H 8.410 8.410 8.527 -0.117 RESID 113 (S): N 113.800 113.800 122.415 -8.615 RESID 113 (S): HA 4.200 4.200 4.352 -0.152 RESID 113 (S): C 177.200 177.200 172.627 4.573 RESID 113 (S): CA 62.000 62.000 57.532 4.468 RESID 113 (S): H 7.920 7.920 8.477 -0.557 RESID 114 (E): N 119.400 119.400 122.099 -2.699 RESID 114 (E): HA 4.150 4.150 4.566 -0.416 RESID 114 (E): C 179.900 179.900 174.890 5.010 RESID 114 (E): CA 58.500 58.500 55.886 2.614 RESID 114 (E): CB 27.300 27.300 30.118 -2.818 RESID 114 (E): H 8.010 8.010 8.480 -0.470 RESID 115 (I): N 121.700 121.700 125.281 -3.581 RESID 115 (I): HA 3.380 3.380 4.459 -1.079 RESID 115 (I): C 178.100 178.100 175.118 2.982 RESID 115 (I): CA 66.000 66.000 61.220 4.780 RESID 115 (I): CB 37.700 37.700 40.950 -3.250 RESID 115 (I): H 8.370 8.370 8.312 0.058 RESID 116 (N): N 116.100 116.100 123.881 -7.781 RESID 116 (N): HA 4.330 4.330 4.355 -0.025 RESID 116 (N): C 177.900 177.900 176.056 1.844 RESID 116 (N): CA 55.900 55.900 55.486 0.414 RESID 116 (N): CB 37.600 37.600 38.932 -1.332 RESID 116 (N): H 8.230 8.230 8.846 -0.616 RESID 117 (N): N 115.400 115.400 115.989 -0.589 RESID 117 (N): HA 4.630 4.630 4.422 0.208 RESID 117 (N): C 176.200 176.200 177.304 -1.104 RESID 117 (N): CA 54.300 54.300 55.748 -1.448 RESID 117 (N): CB 39.100 39.100 37.986 1.115 RESID 117 (N): H 7.930 7.930 8.480 -0.550 RESID 118 (N): N 115.400 115.400 121.378 -5.978 RESID 118 (N): HA 5.010 5.010 4.665 0.345 RESID 118 (N): C 174.400 174.400 177.241 -2.841 RESID 118 (N): CA 54.200 54.200 55.081 -0.881 RESID 118 (N): CB 42.200 42.200 38.425 3.775 RESID 118 (N): H 7.710 7.710 7.607 0.103 RESID 119 (I): N 117.300 117.300 117.964 -0.664 RESID 119 (I): HA 4.320 4.320 3.777 0.543 RESID 119 (I): C 174.900 174.900 177.727 -2.827 RESID 119 (I): CA 62.200 62.200 64.994 -2.794 RESID 119 (I): CB 39.200 39.200 37.530 1.670 RESID 119 (I): H 7.520 7.520 8.008 -0.488 RESID 120 (N): N 124.900 124.900 114.140 10.760 RESID 120 (N): HA 4.510 4.510 4.568 -0.058 RESID 120 (N): CA 55.000 55.000 56.031 -1.031 RESID 120 (N): CB 40.200 40.200 37.975 2.225 RESID 120 (N): H 7.960 7.960 8.081 -0.121 N HA C CA CB H RESID 3 (T): -1.004 ----- 0.982 0.060 0.271 -0.466 RESID 4 (L): 3.140 ----- 2.005 1.126 -0.379 0.211 RESID 5 (E): -3.366 ----- 1.090 1.076 -1.461 -0.228 RESID 6 (A): -0.353 ----- 1.479 1.722 -1.158 0.592 RESID 7 (Q): -3.549 ----- 1.301 0.656 -0.374 -0.159 RESID 8 (T): 0.814 ----- 0.571 -0.367 0.206 -0.432 RESID 9 (Q): 3.563 ----- 1.130 0.776 -1.981 0.069 RESID 10 (G): 1.512 ----- ----- -0.232 ----- -0.187 RESID 11 (P): ----- -0.196 0.244 1.339 -1.667 ----- RESID 12 (G): -1.021 ----- ----- -1.377 ----- 0.178 RESID 13 (S): -1.115 0.215 1.302 -0.581 -1.153 0.172 RESID 14 (M): 2.427 0.162 ----- -0.677 -0.076 1.156 RESID 15 (I): -0.327 0.002 -0.937 -1.431 -0.878 -0.018 RESID 16 (E): 12.210 0.360 -0.421 -0.983 2.948 -0.085 RESID 17 (Q): 4.254 1.010 -0.792 -1.341 2.509 0.652 RESID 18 (I): -9.472 ----- -0.188 -2.051 ----- 0.507 RESID 19 (G): ----- ----- 0.691 -2.042 ----- ----- RESID 20 (D): -1.493 0.090 5.214 4.485 ----- 0.012 RESID 21 (S): -8.697 -0.642 ----- 3.115 -1.490 0.237 RESID 22 (E): -2.543 0.321 -1.617 -1.526 1.331 -0.796 RESID 23 (F): 1.709 -0.804 0.960 4.419 1.577 -0.119 RESID 24 (D): -8.520 -0.460 3.163 4.408 -3.858 0.130 RESID 25 (N): -1.874 -1.059 1.171 3.401 -0.588 ----- RESID 26 (K): -5.165 -0.648 0.702 1.827 -1.788 -0.265 RESID 27 (V): -1.612 -0.343 2.418 3.025 ----- -0.415 RESID 28 (T): -2.813 -0.327 -0.556 0.262 -0.909 -1.338 RESID 29 (S): -0.105 0.141 -1.442 -1.892 0.374 0.207 RESID 30 (C): 1.349 -0.367 -1.913 10.586 1.096 -1.358 RESID 31 (N): 3.676 0.896 -1.136 -4.365 0.180 0.696 RESID 32 (D): 2.250 0.676 -2.344 -3.179 2.099 -0.943 RESID 33 (N): -2.491 -0.271 -2.704 -1.220 -0.817 1.628 RESID 34 (I): 5.215 -0.290 -1.532 -2.650 -2.107 0.185 RESID 35 (L): 6.971 0.500 -4.937 -2.312 0.520 0.038 RESID 36 (I): 7.556 1.252 -1.672 -5.040 2.356 1.717 RESID 37 (L): 9.284 1.025 -1.326 -1.459 2.422 1.686 RESID 38 (V): -3.150 0.659 -1.277 -2.361 3.428 1.849 RESID 39 (D): -0.908 0.454 ----- -2.377 -2.489 0.791 RESID 40 (F): 0.150 ----- ----- ----- ----- 0.887 RESID 53 (P): ----- 0.023 ----- 3.156 -0.470 ----- RESID 54 (Q): -9.059 -0.302 6.332 2.484 ----- -1.057 RESID 55 (L): ----- -0.508 2.818 3.489 -1.915 ----- RESID 56 (E): 1.344 -0.254 1.963 2.364 -0.332 -0.250 RESID 57 (K): -4.419 -0.109 3.819 1.877 1.012 -0.926 RESID 58 (L): -2.913 -0.203 2.572 2.744 -0.686 -0.476 RESID 59 (A): 0.635 -0.741 4.363 2.669 -3.579 0.996 RESID 60 (Q): -2.802 -0.531 3.722 2.716 0.110 -0.877 RESID 61 (Q): ----- -0.360 0.780 0.927 -0.203 ----- RESID 62 (Y): -1.311 0.690 -2.541 -4.404 0.181 -0.839 RESID 63 (T): -0.769 0.230 -1.156 -0.985 0.754 -0.490 RESID 64 (E): -0.696 0.308 -1.499 -1.245 0.930 0.765 RESID 65 (N): -5.732 0.558 -4.522 -2.316 2.701 -0.191 RESID 66 (V): 2.109 1.572 -3.041 -4.066 4.700 -0.159 RESID 67 (K): 7.501 0.667 -4.930 -5.429 4.468 0.472 RESID 68 (I): 6.859 0.720 -5.251 -3.249 0.505 1.122 RESID 69 (Y): 5.964 1.448 ----- -4.581 4.672 1.529 RESID 73 (I): ----- ----- 3.695 1.510 ----- ----- RESID 74 (E): 2.385 -0.413 3.296 3.643 -3.157 0.813 RESID 75 (D): -11.602 ----- 1.697 2.576 -2.161 -2.019 RESID 76 (N): -0.640 -0.416 0.576 1.447 -0.886 -0.590 RESID 77 (Q): -1.089 -0.242 3.371 2.521 -2.711 0.036 RESID 78 (D): 6.521 -1.170 2.689 6.973 -5.059 1.618 RESID 79 (V): 7.787 -0.463 3.210 4.603 -2.275 0.102 RESID 80 (A): -0.954 -0.706 2.379 2.352 -2.398 1.134 RESID 81 (T): -1.189 -0.312 2.827 5.819 -1.582 0.332 RESID 82 (Q): 2.277 0.128 2.274 0.842 -0.667 -0.093 RESID 83 (Y): -1.360 -0.145 -0.107 0.697 -0.170 -0.116 RESID 84 (G): 0.814 ----- 2.019 2.337 ----- -0.676 RESID 85 (V): 3.462 -0.420 ----- 1.386 -4.603 1.064 RESID 90 (T): ----- 1.159 -4.274 -1.157 4.679 ----- RESID 91 (I): 9.612 1.461 -0.933 -2.965 1.863 1.776 RESID 92 (L): 6.768 1.104 -0.476 -1.801 ----- 1.321 RESID 93 (M): -0.929 1.178 -0.737 -0.456 1.541 -0.206 RESID 94 (F): 1.005 0.917 -0.323 -2.486 5.905 1.689 RESID 95 (K): -4.091 ----- 1.900 1.551 3.451 1.093 RESID 96 (N): 12.253 0.129 2.858 1.541 -1.882 1.813 RESID 97 (G): ----- ----- 0.231 1.067 ----- ----- RESID 98 (K): 0.841 0.299 0.541 -0.094 -1.086 0.176 RESID 99 (K): 1.955 -1.385 1.403 1.388 -3.014 0.217 RESID 100 (L): 1.833 -0.206 2.128 2.008 -1.663 0.707 RESID 101 (S): -9.213 -0.367 -1.033 -0.792 0.467 -1.163 RESID 102 (Q): -3.761 -0.395 -1.215 0.936 -1.239 -0.749 RESID 103 (V): 3.198 -0.048 -0.711 -0.784 -0.430 0.135 RESID 104 (I): 1.891 ----- 0.507 -1.271 1.423 -0.151 RESID 105 (G): 12.662 ----- -0.921 -1.444 ----- -0.175 RESID 106 (A): -0.771 -0.295 0.345 0.173 -4.439 0.553 RESID 107 (D): 0.501 -0.633 0.882 -1.091 -1.298 -1.016 RESID 108 (I): 3.638 -0.400 0.397 -0.187 -0.077 0.245 RESID 109 (S): 7.455 -0.324 5.466 3.698 -2.719 0.779 RESID 110 (K): 3.525 -0.844 ----- 3.293 -3.438 -1.113 RESID 111 (I): -2.503 -0.438 2.934 0.425 -3.440 -0.933 RESID 112 (I): -9.065 -1.062 1.338 5.126 0.403 -0.117 RESID 113 (S): -8.615 -0.152 4.573 4.468 ----- -0.557 RESID 114 (E): -2.699 -0.416 5.010 2.614 -2.818 -0.470 RESID 115 (I): -3.581 -1.079 2.982 4.780 -3.250 0.058 RESID 116 (N): -7.781 -0.025 1.844 0.414 -1.332 -0.616 RESID 117 (N): -0.589 0.208 -1.104 -1.448 1.115 -0.550 RESID 118 (N): -5.978 0.345 -2.841 -0.881 3.775 0.103 RESID 119 (I): -0.664 0.543 -2.827 -2.794 1.670 -0.488 RESID 120 (N): 10.760 -0.058 ----- -1.031 2.225 -0.121 DATA CS_STAT_INFO N RMS: 5.112 ppm Count: 92 Average Difference: -0.298 +/- 5.132 ppm DATA CS_STAT_INFO HA RMS: 0.625 ppm Count: 92 Average Difference: -0.018 +/- 0.628 ppm DATA CS_STAT_INFO C RMS: 2.496 ppm Count: 89 Average Difference: -0.552 +/- 2.448 ppm DATA CS_STAT_INFO CA RMS: 2.811 ppm Count: 99 Average Difference: -0.496 +/- 2.781 ppm DATA CS_STAT_INFO CB RMS: 2.326 ppm Count: 85 Average Difference: 0.215 +/- 2.330 ppm DATA CS_STAT_INFO HN RMS: 0.832 ppm Count: 91 Average Difference: -0.116 +/- 0.829 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 110.227 -0.327 RESID 2 (G): C 174.400 174.400 172.940 1.460 RESID 2 (G): CA 45.600 45.600 45.794 -0.194 RESID 2 (G): H 8.480 8.480 8.556 -0.076 RESID 3 (T): N 113.700 113.700 112.499 1.201 RESID 3 (T): C 174.900 174.900 173.221 1.679 RESID 3 (T): CA 62.400 62.400 61.817 0.583 RESID 3 (T): CB 70.000 70.000 70.398 -0.398 RESID 3 (T): H 8.090 8.090 8.135 -0.045 RESID 4 (L): N 124.100 124.100 125.291 -1.191 RESID 4 (L): C 177.600 177.600 174.975 2.625 RESID 4 (L): CA 55.700 55.700 54.221 1.479 RESID 4 (L): CB 42.300 42.300 44.054 -1.754 RESID 4 (L): H 8.400 8.400 8.136 0.264 RESID 5 (E): N 121.600 121.600 119.016 2.584 RESID 5 (E): C 176.500 176.500 174.717 1.783 RESID 5 (E): CA 57.000 57.000 55.099 1.901 RESID 5 (E): CB 29.900 29.900 31.897 -1.997 RESID 5 (E): H 8.430 8.430 7.095 1.335 RESID 6 (A): N 124.500 124.500 122.387 2.113 RESID 6 (A): C 177.900 177.900 175.994 1.906 RESID 6 (A): CA 52.900 52.900 51.789 1.111 RESID 6 (A): CB 19.200 19.200 20.956 -1.756 RESID 6 (A): H 8.330 8.330 8.280 0.050 RESID 7 (Q): N 119.200 119.200 118.785 0.415 RESID 7 (Q): C 176.400 176.400 173.171 3.229 RESID 7 (Q): CA 56.000 56.000 54.349 1.651 RESID 7 (Q): CB 29.200 29.200 30.290 -1.090 RESID 7 (Q): H 8.400 8.400 7.284 1.116 RESID 8 (T): N 115.100 115.100 113.227 1.873 RESID 8 (T): C 174.500 174.500 173.607 0.893 RESID 8 (T): CA 62.300 62.300 61.575 0.725 RESID 8 (T): CB 70.000 70.000 71.511 -1.511 RESID 8 (T): H 8.210 8.210 8.524 -0.314 RESID 9 (Q): N 122.300 122.300 123.090 -0.790 RESID 9 (Q): C 176.100 176.100 174.842 1.258 RESID 9 (Q): CA 55.900 55.900 56.165 -0.265 RESID 9 (Q): CB 29.500 29.500 30.689 -1.189 RESID 9 (Q): H 8.470 8.470 8.471 -0.001 RESID 10 (G): N 110.300 110.300 105.603 4.697 RESID 10 (G): CA 44.400 44.400 44.850 -0.450 RESID 10 (G): H 8.360 8.360 7.494 0.866 RESID 11 (P): HA 4.440 4.440 4.516 -0.076 RESID 11 (P): C 177.800 177.800 176.840 0.960 RESID 11 (P): CA 63.300 63.300 63.140 0.160 RESID 11 (P): CB 32.000 32.000 30.720 1.280 RESID 12 (G): N 109.600 109.600 114.372 -4.772 RESID 12 (G): CA 44.900 44.900 45.121 -0.221 RESID 12 (G): H 8.600 8.600 8.044 0.556 RESID 13 (S): N 114.700 114.700 116.700 -2.000 RESID 13 (S): HA 4.510 4.510 4.287 0.223 RESID 13 (S): C 175.300 175.300 173.331 1.969 RESID 13 (S): CA 57.800 57.800 59.192 -1.392 RESID 13 (S): CB 62.300 62.300 61.394 0.906 RESID 13 (S): H 8.130 8.130 8.839 -0.709 RESID 14 (M): N 124.300 124.300 117.760 6.540 RESID 14 (M): HA 4.470 4.470 4.798 -0.328 RESID 14 (M): CA 55.700 55.700 55.003 0.697 RESID 14 (M): CB 32.700 32.700 33.087 -0.387 RESID 14 (M): H 9.430 9.430 8.453 0.977 RESID 15 (I): N 122.600 122.600 120.213 2.387 RESID 15 (I): HA 4.010 4.010 4.466 -0.456 RESID 15 (I): C 175.300 175.300 176.370 -1.070 RESID 15 (I): CA 60.700 60.700 60.642 0.058 RESID 15 (I): CB 37.500 37.500 39.234 -1.734 RESID 15 (I): H 8.520 8.520 8.053 0.467 RESID 16 (E): N 129.300 129.300 119.740 9.560 RESID 16 (E): HA 4.370 4.370 4.233 0.137 RESID 16 (E): C 175.500 175.500 176.206 -0.706 RESID 16 (E): CA 56.100 56.100 56.990 -0.890 RESID 16 (E): CB 31.400 31.400 30.296 1.104 RESID 16 (E): H 8.220 8.220 8.433 -0.213 RESID 17 (Q): N 124.500 124.500 118.017 6.483 RESID 17 (Q): HA 5.120 5.120 4.878 0.242 RESID 17 (Q): C 176.000 176.000 173.966 2.034 RESID 17 (Q): CA 55.200 55.200 54.363 0.837 RESID 17 (Q): CB 30.400 30.400 30.585 -0.185 RESID 17 (Q): H 8.810 8.810 8.807 0.003 RESID 18 (I): N 118.700 118.700 120.960 -2.260 RESID 18 (I): C 174.400 174.400 173.911 0.489 RESID 18 (I): CA 59.600 59.600 61.051 -1.451 RESID 18 (I): H 8.840 8.840 8.352 0.488 RESID 19 (G): C 174.800 174.800 174.630 0.170 RESID 19 (G): CA 43.100 43.100 44.206 -1.106 RESID 20 (D): N 119.100 119.100 120.721 -1.621 RESID 20 (D): HA 4.590 4.590 4.602 -0.012 RESID 20 (D): C 179.900 179.900 176.325 3.575 RESID 20 (D): CA 58.000 58.000 54.084 3.916 RESID 20 (D): H 8.090 8.090 8.595 -0.505 RESID 21 (S): N 112.000 112.000 114.840 -2.840 RESID 21 (S): HA 4.320 4.320 4.577 -0.257 RESID 21 (S): CA 60.700 60.700 57.328 3.372 RESID 21 (S): CB 62.500 62.500 64.794 -2.294 RESID 21 (S): H 8.750 8.750 8.237 0.513 RESID 22 (E): N 119.000 119.000 121.663 -2.663 RESID 22 (E): HA 4.580 4.580 4.577 0.003 RESID 22 (E): C 176.000 176.000 175.414 0.586 RESID 22 (E): CA 56.200 56.200 55.536 0.664 RESID 22 (E): CB 31.600 31.600 28.261 3.339 RESID 22 (E): H 7.660 7.660 8.538 -0.878 RESID 23 (F): N 120.900 120.900 119.703 1.197 RESID 23 (F): HA 3.570 3.570 4.524 -0.954 RESID 23 (F): C 176.500 176.500 176.055 0.445 RESID 23 (F): CA 63.100 63.100 58.617 4.483 RESID 23 (F): CB 40.700 40.700 39.043 1.657 RESID 23 (F): H 7.490 7.490 7.688 -0.198 RESID 24 (D): N 118.500 118.500 128.797 -10.297 RESID 24 (D): HA 4.630 4.630 5.066 -0.436 RESID 24 (D): C 178.400 178.400 174.608 3.792 RESID 24 (D): CA 56.700 56.700 52.191 4.509 RESID 24 (D): CB 40.200 40.200 44.138 -3.938 RESID 24 (D): H 8.900 8.900 9.093 -0.193 RESID 25 (N): N 117.200 117.200 118.725 -1.525 RESID 25 (N): HA 4.200 4.200 4.876 -0.676 RESID 25 (N): C 176.400 176.400 175.069 1.331 RESID 25 (N): CA 56.000 56.000 53.019 2.981 RESID 25 (N): CB 39.000 39.000 39.492 -0.492 RESID 26 (K): N 112.800 112.800 115.948 -3.148 RESID 26 (K): HA 4.000 4.000 4.703 -0.703 RESID 26 (K): C 175.500 175.500 174.534 0.966 RESID 26 (K): CA 56.300 56.300 54.141 2.159 RESID 26 (K): CB 33.000 33.000 35.598 -2.598 RESID 26 (K): H 7.730 7.730 8.832 -1.102 RESID 27 (V): N 114.500 114.500 116.391 -1.891 RESID 27 (V): HA 4.040 4.040 4.385 -0.345 RESID 27 (V): C 177.900 177.900 174.981 2.919 RESID 27 (V): CA 63.700 63.700 60.823 2.877 RESID 27 (V): H 7.680 7.680 7.974 -0.294 RESID 28 (T): N 110.000 110.000 113.652 -3.652 RESID 28 (T): HA 3.710 3.710 4.038 -0.328 RESID 28 (T): C 175.800 175.800 176.632 -0.832 RESID 28 (T): CA 65.200 65.200 65.246 -0.046 RESID 28 (T): CB 68.100 68.100 69.004 -0.904 RESID 28 (T): H 7.010 7.010 8.582 -1.572 RESID 29 (S): N 113.600 113.600 112.363 1.237 RESID 29 (S): HA 4.480 4.480 4.382 0.098 RESID 29 (S): C 174.200 174.200 175.450 -1.250 RESID 29 (S): CA 58.500 58.500 59.986 -1.486 RESID 29 (S): CB 63.300 63.300 62.901 0.399 RESID 29 (S): H 8.350 8.350 8.099 0.251 RESID 30 (C): N 120.000 120.000 118.808 1.192 RESID 30 (C): HA 4.120 4.120 4.487 -0.367 RESID 30 (C): C 174.200 174.200 176.092 -1.892 RESID 30 (C): CA 69.700 69.700 59.336 10.364 RESID 30 (C): CB 27.800 27.800 26.771 1.029 RESID 30 (C): H 6.810 6.810 8.182 -1.372 RESID 31 (N): N 124.300 124.300 120.633 3.667 RESID 31 (N): HA 5.110 5.110 4.273 0.837 RESID 31 (N): C 174.900 174.900 176.106 -1.206 RESID 31 (N): CA 52.400 52.400 56.988 -4.588 RESID 31 (N): CB 38.500 38.500 38.411 0.089 RESID 31 (N): H 8.760 8.760 8.149 0.611 RESID 32 (D): N 119.000 119.000 116.988 2.012 RESID 32 (D): HA 4.560 4.560 3.947 0.613 RESID 32 (D): C 176.600 176.600 178.789 -2.189 RESID 32 (D): CA 53.500 53.500 56.725 -3.225 RESID 32 (D): CB 42.000 42.000 39.849 2.151 RESID 32 (D): H 7.720 7.720 8.780 -1.060 RESID 33 (N): N 115.400 115.400 117.555 -2.155 RESID 33 (N): HA 4.170 4.170 4.455 -0.285 RESID 33 (N): C 173.700 173.700 176.619 -2.919 RESID 33 (N): CA 54.300 54.300 55.655 -1.355 RESID 33 (N): CB 37.800 37.800 38.726 -0.926 RESID 33 (N): H 9.750 9.750 8.161 1.589 RESID 34 (I): N 120.700 120.700 115.338 5.362 RESID 34 (I): HA 4.020 4.020 4.279 -0.259 RESID 34 (I): C 175.500 175.500 176.875 -1.375 RESID 34 (I): CA 59.400 59.400 62.140 -2.740 RESID 34 (I): CB 37.500 37.500 39.603 -2.103 RESID 34 (I): H 7.850 7.850 7.740 0.110 RESID 35 (L): N 128.400 128.400 121.884 6.516 RESID 35 (L): HA 4.670 4.670 4.158 0.512 RESID 35 (L): C 173.700 173.700 178.281 -4.581 RESID 35 (L): CA 54.900 54.900 57.769 -2.869 RESID 35 (L): CB 42.400 42.400 42.198 0.202 RESID 35 (L): H 8.100 8.100 8.127 -0.027 RESID 36 (I): N 128.800 128.800 121.266 7.534 RESID 36 (I): HA 5.050 5.050 3.844 1.206 RESID 36 (I): C 175.800 175.800 178.110 -2.310 RESID 36 (I): CA 59.800 59.800 64.591 -4.791 RESID 36 (I): CB 39.900 39.900 37.109 2.791 RESID 36 (I): H 9.320 9.320 7.693 1.627 RESID 37 (L): N 129.600 129.600 121.864 7.736 RESID 37 (L): HA 5.270 5.270 4.286 0.984 RESID 37 (L): C 175.500 175.500 176.553 -1.053 RESID 37 (L): CA 54.000 54.000 55.918 -1.918 RESID 37 (L): CB 44.800 44.800 42.386 2.414 RESID 37 (L): H 9.400 9.400 7.772 1.628 RESID 38 (V): N 120.100 120.100 123.300 -3.200 RESID 38 (V): HA 4.590 4.590 3.890 0.700 RESID 38 (V): C 174.000 174.000 175.915 -1.915 RESID 38 (V): CA 61.100 61.100 64.000 -2.900 RESID 38 (V): CB 33.500 33.500 32.156 1.344 RESID 38 (V): H 9.440 9.440 7.470 1.970 RESID 39 (D): N 125.600 125.600 127.670 -2.070 RESID 39 (D): HA 5.170 5.170 4.829 0.341 RESID 39 (D): CA 51.900 51.900 53.986 -2.086 RESID 39 (D): CB 38.800 38.800 40.968 -2.168 RESID 39 (D): H 9.240 9.240 8.709 0.531 RESID 40 (F): N 119.600 119.600 119.204 0.396 RESID 40 (F): H 8.860 8.860 7.858 1.002 RESID 53 (P): HA 4.410 4.410 4.133 0.277 RESID 53 (P): CA 65.500 65.500 64.969 0.531 RESID 53 (P): CB 30.800 30.800 32.023 -1.223 RESID 54 (Q): N 115.300 115.300 127.673 -12.373 RESID 54 (Q): HA 4.200 4.200 4.348 -0.148 RESID 54 (Q): C 179.400 179.400 174.042 5.358 RESID 54 (Q): CA 58.000 58.000 55.166 2.834 RESID 54 (Q): H 7.080 7.080 8.362 -1.282 RESID 55 (L): HA 3.990 3.990 4.290 -0.300 RESID 55 (L): C 178.700 178.700 176.826 1.874 RESID 55 (L): CA 57.300 57.300 56.139 1.161 RESID 55 (L): CB 41.300 41.300 42.773 -1.473 RESID 56 (E): N 118.900 118.900 116.683 2.217 RESID 56 (E): HA 3.840 3.840 4.683 -0.843 RESID 56 (E): C 179.100 179.100 177.184 1.916 RESID 56 (E): CA 59.500 59.500 56.049 3.451 RESID 56 (E): CB 29.000 29.000 31.434 -2.434 RESID 56 (E): H 8.150 8.150 8.377 -0.227 RESID 57 (K): N 117.000 117.000 120.575 -3.575 RESID 57 (K): HA 4.070 4.070 4.512 -0.442 RESID 57 (K): C 179.800 179.800 175.771 4.029 RESID 57 (K): CA 59.000 59.000 55.342 3.658 RESID 57 (K): CB 31.900 31.900 35.133 -3.232 RESID 57 (K): H 7.160 7.160 7.783 -0.623 RESID 58 (L): N 119.900 119.900 120.554 -0.654 RESID 58 (L): HA 4.200 4.200 4.213 -0.013 RESID 58 (L): C 178.700 178.700 177.739 0.961 RESID 58 (L): CA 57.700 57.700 55.279 2.421 RESID 58 (L): CB 41.700 41.700 42.601 -0.901 RESID 58 (L): H 7.650 7.650 8.088 -0.438 RESID 59 (A): N 120.700 120.700 122.298 -1.598 RESID 59 (A): HA 3.860 3.860 4.181 -0.321 RESID 59 (A): C 180.000 180.000 177.717 2.283 RESID 59 (A): CA 54.600 54.600 52.439 2.161 RESID 59 (A): CB 18.000 18.000 19.464 -1.464 RESID 59 (A): H 8.440 8.440 8.375 0.065 RESID 60 (Q): N 113.100 113.100 119.679 -6.579 RESID 60 (Q): HA 4.060 4.060 4.141 -0.081 RESID 60 (Q): C 177.800 177.800 175.754 2.046 RESID 60 (Q): CA 57.500 57.500 55.101 2.399 RESID 60 (Q): CB 28.800 28.800 29.002 -0.202 RESID 60 (Q): H 7.340 7.340 8.454 -1.114 RESID 61 (Q): HA 4.030 4.030 4.235 -0.205 RESID 61 (Q): C 177.300 177.300 176.976 0.324 RESID 61 (Q): CA 57.800 57.800 57.721 0.079 RESID 61 (Q): CB 29.000 29.000 28.864 0.136 RESID 62 (Y): N 117.300 117.300 117.976 -0.676 RESID 62 (Y): HA 4.980 4.980 4.296 0.684 RESID 62 (Y): C 175.800 175.800 178.404 -2.604 RESID 62 (Y): CA 57.100 57.100 61.447 -4.347 RESID 62 (Y): CB 37.900 37.900 37.714 0.186 RESID 62 (Y): H 7.950 7.950 8.872 -0.922 RESID 63 (T): N 111.900 111.900 112.184 -0.284 RESID 63 (T): HA 4.190 4.190 3.985 0.205 RESID 63 (T): C 175.700 175.700 176.996 -1.296 RESID 63 (T): CA 64.600 64.600 65.776 -1.176 RESID 63 (T): CB 69.200 69.200 68.415 0.785 RESID 63 (T): H 7.110 7.110 7.500 -0.390 RESID 64 (E): N 117.500 117.500 118.194 -0.694 RESID 64 (E): HA 4.300 4.300 4.018 0.282 RESID 64 (E): C 177.400 177.400 179.177 -1.777 RESID 64 (E): CA 58.000 58.000 58.963 -0.963 RESID 64 (E): CB 30.100 30.100 29.206 0.894 RESID 64 (E): H 8.610 8.610 7.776 0.834 RESID 65 (N): N 113.300 113.300 118.966 -5.666 RESID 65 (N): HA 4.990 4.990 4.491 0.499 RESID 65 (N): C 173.600 173.600 178.228 -4.628 RESID 65 (N): CA 54.000 54.000 55.499 -1.499 RESID 65 (N): CB 41.100 41.100 38.287 2.813 RESID 65 (N): H 8.050 8.050 8.379 -0.329 RESID 66 (V): N 119.200 119.200 117.707 1.493 RESID 66 (V): HA 5.540 5.540 3.989 1.551 RESID 66 (V): C 174.900 174.900 178.034 -3.134 RESID 66 (V): CA 59.900 59.900 64.323 -4.423 RESID 66 (V): CB 35.700 35.700 30.978 4.722 RESID 66 (V): H 7.890 7.890 8.048 -0.158 RESID 67 (K): N 127.600 127.600 119.663 7.937 RESID 67 (K): HA 4.560 4.560 3.881 0.679 RESID 67 (K): C 173.600 173.600 178.559 -4.959 RESID 67 (K): CA 54.100 54.100 59.497 -5.397 RESID 67 (K): CB 36.200 36.200 31.733 4.467 RESID 67 (K): H 8.700 8.700 8.307 0.393 RESID 68 (I): N 123.200 123.200 115.955 7.245 RESID 68 (I): HA 4.580 4.580 3.865 0.715 RESID 68 (I): C 173.900 173.900 179.168 -5.268 RESID 68 (I): CA 60.500 60.500 63.525 -3.025 RESID 68 (I): CB 38.500 38.500 37.956 0.544 RESID 68 (I): H 8.770 8.770 7.668 1.102 RESID 69 (Y): N 124.400 124.400 119.157 5.243 RESID 69 (Y): HA 5.660 5.660 4.217 1.443 RESID 69 (Y): CA 55.600 55.600 60.420 -4.820 RESID 69 (Y): CB 43.400 43.400 38.843 4.558 RESID 69 (Y): H 9.060 9.060 7.516 1.544 RESID 73 (I): C 177.400 177.400 173.752 3.648 RESID 73 (I): CA 62.600 62.600 61.127 1.473 RESID 74 (E): N 121.800 121.800 119.233 2.567 RESID 74 (E): HA 4.280 4.280 4.746 -0.466 RESID 74 (E): C 177.800 177.800 174.738 3.062 RESID 74 (E): CA 58.900 58.900 54.930 3.970 RESID 74 (E): CB 29.700 29.700 32.776 -3.076 RESID 74 (E): H 8.560 8.560 7.852 0.708 RESID 75 (D): N 114.200 114.200 124.323 -10.123 RESID 75 (D): C 175.800 175.800 174.175 1.625 RESID 75 (D): CA 54.000 54.000 51.338 2.662 RESID 75 (D): CB 42.800 42.800 45.362 -2.562 RESID 75 (D): H 6.840 6.840 8.919 -2.079 RESID 76 (N): N 118.400 118.400 117.611 0.789 RESID 76 (N): HA 5.020 5.020 5.486 -0.466 RESID 76 (N): C 174.000 174.000 173.615 0.385 RESID 76 (N): CA 53.700 53.700 52.039 1.661 RESID 76 (N): CB 41.600 41.600 42.746 -1.146 RESID 76 (N): H 7.600 7.600 8.264 -0.664 RESID 77 (Q): N 122.000 122.000 122.955 -0.955 RESID 77 (Q): HA 4.740 4.740 4.999 -0.259 RESID 77 (Q): C 177.800 177.800 174.301 3.499 RESID 77 (Q): CA 56.400 56.400 53.982 2.418 RESID 77 (Q): CB 30.600 30.600 33.633 -3.033 RESID 77 (Q): H 9.040 9.040 9.113 -0.073 RESID 78 (D): N 125.900 125.900 117.050 8.850 RESID 78 (D): HA 4.410 4.410 5.657 -1.247 RESID 78 (D): C 178.900 178.900 175.125 3.775 RESID 78 (D): CA 58.700 58.700 51.574 7.126 RESID 78 (D): CB 40.000 40.000 45.020 -5.020 RESID 78 (D): H 10.210 10.210 8.866 1.344 RESID 79 (V): N 123.800 123.800 117.473 6.327 RESID 79 (V): HA 3.490 3.490 4.553 -1.063 RESID 79 (V): C 178.400 178.400 176.277 2.123 RESID 79 (V): CA 66.500 66.500 59.731 6.769 RESID 79 (V): CB 30.500 30.500 32.298 -1.798 RESID 79 (V): H 8.130 8.130 8.689 -0.559 RESID 80 (A): N 121.800 121.800 125.337 -3.537 RESID 80 (A): HA 3.510 3.510 4.252 -0.742 RESID 80 (A): C 179.600 179.600 178.054 1.546 RESID 80 (A): CA 54.900 54.900 52.757 2.143 RESID 80 (A): CB 17.300 17.300 19.607 -2.307 RESID 80 (A): H 9.250 9.250 8.051 1.199 RESID 81 (T): N 113.200 113.200 115.432 -2.232 RESID 81 (T): HA 3.960 3.960 4.094 -0.134 RESID 81 (T): C 177.700 177.700 174.880 2.820 RESID 81 (T): CA 66.400 66.400 61.494 4.906 RESID 81 (T): CB 68.500 68.500 69.703 -1.203 RESID 81 (T): H 7.990 7.990 7.965 0.025 RESID 82 (Q): N 123.800 123.800 123.680 0.120 RESID 82 (Q): HA 3.850 3.850 3.926 -0.076 RESID 82 (Q): C 177.900 177.900 175.623 2.277 RESID 82 (Q): CA 58.900 58.900 57.776 1.125 RESID 82 (Q): CB 28.000 28.000 28.740 -0.740 RESID 82 (Q): H 8.170 8.170 8.285 -0.115 RESID 83 (Y): N 112.900 112.900 115.561 -2.661 RESID 83 (Y): HA 4.430 4.430 4.586 -0.156 RESID 83 (Y): C 175.300 175.300 175.312 -0.012 RESID 83 (Y): CA 59.000 59.000 58.163 0.838 RESID 83 (Y): CB 38.500 38.500 39.377 -0.877 RESID 83 (Y): H 7.780 7.780 7.840 -0.060 RESID 84 (G): N 110.200 110.200 109.296 0.904 RESID 84 (G): C 175.300 175.300 173.349 1.951 RESID 84 (G): CA 47.100 47.100 45.980 1.119 RESID 84 (G): H 7.670 7.670 8.135 -0.465 RESID 85 (V): N 121.300 121.300 120.356 0.944 RESID 85 (V): HA 3.870 3.870 4.399 -0.529 RESID 85 (V): CA 63.000 63.000 61.377 1.623 RESID 85 (V): CB 30.500 30.500 33.849 -3.349 RESID 85 (V): H 8.500 8.500 7.969 0.531 RESID 90 (T): HA 5.170 5.170 3.981 1.189 RESID 90 (T): C 172.300 172.300 176.156 -3.856 RESID 90 (T): CA 63.500 63.500 64.373 -0.873 RESID 90 (T): CB 73.300 73.300 68.385 4.915 RESID 91 (I): N 126.600 126.600 115.178 11.422 RESID 91 (I): HA 5.590 5.590 4.049 1.541 RESID 91 (I): C 175.900 175.900 176.909 -1.009 RESID 91 (I): CA 58.400 58.400 60.942 -2.542 RESID 91 (I): CB 40.000 40.000 38.376 1.624 RESID 91 (I): H 9.340 9.340 7.530 1.810 RESID 92 (L): N 125.700 125.700 120.411 5.289 RESID 92 (L): HA 5.120 5.120 3.996 1.124 RESID 92 (L): C 176.100 176.100 176.165 -0.065 RESID 92 (L): CA 53.100 53.100 54.956 -1.856 RESID 92 (L): H 9.120 9.120 7.731 1.389 RESID 93 (M): N 117.700 117.700 119.161 -1.461 RESID 93 (M): HA 5.860 5.860 4.559 1.301 RESID 93 (M): C 174.400 174.400 175.743 -1.343 RESID 93 (M): CA 54.400 54.400 54.180 0.220 RESID 93 (M): CB 34.100 34.100 33.962 0.138 RESID 93 (M): H 8.080 8.080 8.081 -0.001 RESID 94 (F): N 123.300 123.300 126.718 -3.418 RESID 94 (F): HA 5.570 5.570 4.181 1.389 RESID 94 (F): C 174.800 174.800 176.654 -1.854 RESID 94 (F): CA 55.900 55.900 58.834 -2.934 RESID 94 (F): CB 44.800 44.800 39.581 5.219 RESID 94 (F): H 9.990 9.990 8.409 1.581 RESID 95 (K): N 117.100 117.100 120.153 -3.053 RESID 95 (K): C 176.500 176.500 176.329 0.171 RESID 95 (K): CA 57.500 57.500 57.528 -0.028 RESID 95 (K): CB 37.200 37.200 32.403 4.797 RESID 95 (K): H 8.630 8.630 8.455 0.175 RESID 96 (N): N 130.400 130.400 113.147 17.253 RESID 96 (N): HA 4.820 4.820 4.686 0.134 RESID 96 (N): C 175.900 175.900 173.897 2.003 RESID 96 (N): CA 54.500 54.500 51.363 3.137 RESID 96 (N): CB 36.900 36.900 37.745 -0.845 RESID 96 (N): H 10.190 10.190 7.566 2.624 RESID 97 (G): C 173.700 173.700 173.861 -0.161 RESID 97 (G): CA 46.000 46.000 45.196 0.804 RESID 98 (K): N 120.300 120.300 123.291 -2.991 RESID 98 (K): HA 4.740 4.740 4.565 0.175 RESID 98 (K): C 175.500 175.500 175.239 0.261 RESID 98 (K): CA 54.700 54.700 55.684 -0.984 RESID 98 (K): CB 34.200 34.200 36.442 -2.242 RESID 98 (K): H 7.840 7.840 8.104 -0.264 RESID 99 (K): N 124.900 124.900 123.800 1.100 RESID 99 (K): HA 3.610 3.610 5.021 -1.411 RESID 99 (K): C 176.300 176.300 174.851 1.449 RESID 99 (K): CA 56.600 56.600 54.736 1.864 RESID 99 (K): CB 31.500 31.500 35.851 -4.351 RESID 99 (K): H 8.880 8.880 8.844 0.036 RESID 100 (L): N 128.800 128.800 124.125 4.675 RESID 100 (L): HA 4.440 4.440 4.501 -0.061 RESID 100 (L): C 177.400 177.400 175.096 2.304 RESID 100 (L): CA 55.300 55.300 53.448 1.852 RESID 100 (L): CB 44.100 44.100 45.390 -1.290 RESID 100 (L): H 9.320 9.320 8.487 0.833 RESID 101 (S): N 109.000 109.000 117.118 -8.118 RESID 101 (S): HA 4.550 4.550 4.925 -0.375 RESID 101 (S): C 172.400 172.400 173.089 -0.689 RESID 101 (S): CA 57.200 57.200 57.778 -0.577 RESID 101 (S): CB 64.400 64.400 63.765 0.635 RESID 101 (S): H 7.260 7.260 8.701 -1.441 RESID 102 (Q): N 119.900 119.900 123.167 -3.267 RESID 102 (Q): HA 5.220 5.220 5.724 -0.504 RESID 102 (Q): C 173.800 173.800 174.859 -1.059 RESID 102 (Q): CA 54.400 54.400 52.947 1.453 RESID 102 (Q): CB 31.800 31.800 33.167 -1.367 RESID 102 (Q): H 8.230 8.230 8.905 -0.675 RESID 103 (V): N 123.800 123.800 119.053 4.747 RESID 103 (V): HA 4.330 4.330 4.387 -0.057 RESID 103 (V): C 174.600 174.600 175.250 -0.650 RESID 103 (V): CA 61.700 61.700 62.261 -0.561 RESID 103 (V): CB 34.600 34.600 35.038 -0.438 RESID 103 (V): H 9.310 9.310 9.070 0.240 RESID 104 (I): N 129.400 129.400 125.613 3.787 RESID 104 (I): C 176.400 176.400 176.038 0.362 RESID 104 (I): CA 61.500 61.500 62.737 -1.237 RESID 104 (I): CB 38.700 38.700 37.289 1.411 RESID 104 (I): H 8.970 8.970 8.932 0.038 RESID 105 (G): N 115.400 115.400 103.772 11.628 RESID 105 (G): C 172.700 172.700 173.298 -0.598 RESID 105 (G): CA 43.700 43.700 45.009 -1.309 RESID 105 (G): H 8.500 8.500 8.299 0.201 RESID 106 (A): N 120.200 120.200 122.896 -2.696 RESID 106 (A): HA 4.380 4.380 4.708 -0.328 RESID 106 (A): C 176.300 176.300 176.050 0.250 RESID 106 (A): CA 50.500 50.500 50.422 0.078 RESID 106 (A): CB 18.400 18.400 22.556 -4.156 RESID 106 (A): H 8.360 8.360 7.955 0.405 RESID 107 (D): N 121.100 121.100 123.038 -1.938 RESID 107 (D): HA 4.770 4.770 5.438 -0.668 RESID 107 (D): C 176.600 176.600 176.008 0.592 RESID 107 (D): CA 52.600 52.600 53.944 -1.344 RESID 107 (D): CB 40.600 40.600 41.769 -1.169 RESID 107 (D): H 7.610 7.610 8.690 -1.080 RESID 108 (I): N 125.700 125.700 123.534 2.166 RESID 108 (I): HA 4.010 4.010 4.292 -0.282 RESID 108 (I): C 176.400 176.400 175.927 0.473 RESID 108 (I): CA 60.700 60.700 61.599 -0.899 RESID 108 (I): CB 38.300 38.300 39.191 -0.891 RESID 108 (I): H 8.550 8.550 8.617 -0.067 RESID 109 (S): N 117.700 117.700 110.007 7.693 RESID 109 (S): HA 4.180 4.180 4.536 -0.356 RESID 109 (S): C 177.300 177.300 171.786 5.514 RESID 109 (S): CA 61.700 61.700 58.309 3.391 RESID 109 (S): CB 62.100 62.100 65.120 -3.020 RESID 109 (S): H 8.330 8.330 7.434 0.896 RESID 110 (K): N 123.200 123.200 121.059 2.141 RESID 110 (K): HA 4.220 4.220 4.716 -0.496 RESID 110 (K): CA 58.100 58.100 55.093 3.007 RESID 110 (K): CB 32.300 32.300 34.353 -2.053 RESID 110 (K): H 7.480 7.480 8.646 -1.166 RESID 111 (I): N 119.300 119.300 125.095 -5.795 RESID 111 (I): HA 4.030 4.030 4.131 -0.101 RESID 111 (I): C 177.200 177.200 174.728 2.472 RESID 111 (I): CA 61.100 61.100 61.650 -0.550 RESID 111 (I): CB 37.800 37.800 39.924 -2.124 RESID 111 (I): H 7.640 7.640 8.052 -0.412 RESID 112 (I): N 118.700 118.700 125.471 -6.771 RESID 112 (I): HA 3.430 3.430 4.295 -0.865 RESID 112 (I): C 177.700 177.700 175.824 1.876 RESID 112 (I): CA 66.100 66.100 60.561 5.539 RESID 112 (I): CB 38.500 38.500 38.591 -0.091 RESID 112 (I): H 8.410 8.410 8.366 0.044 RESID 113 (S): N 113.800 113.800 121.932 -8.132 RESID 113 (S): HA 4.200 4.200 4.229 -0.029 RESID 113 (S): C 177.200 177.200 172.660 4.540 RESID 113 (S): CA 62.000 62.000 57.263 4.737 RESID 113 (S): H 7.920 7.920 8.099 -0.179 RESID 114 (E): N 119.400 119.400 121.489 -2.089 RESID 114 (E): HA 4.150 4.150 4.764 -0.614 RESID 114 (E): C 179.900 179.900 175.273 4.627 RESID 114 (E): CA 58.500 58.500 55.613 2.887 RESID 114 (E): CB 27.300 27.300 30.053 -2.753 RESID 114 (E): H 8.010 8.010 8.448 -0.438 RESID 115 (I): N 121.700 121.700 124.127 -2.427 RESID 115 (I): HA 3.380 3.380 4.479 -1.099 RESID 115 (I): C 178.100 178.100 175.269 2.831 RESID 115 (I): CA 66.000 66.000 60.618 5.381 RESID 115 (I): CB 37.700 37.700 39.574 -1.874 RESID 115 (I): H 8.370 8.370 7.748 0.622 RESID 116 (N): N 116.100 116.100 124.366 -8.266 RESID 116 (N): HA 4.330 4.330 4.334 -0.004 RESID 116 (N): C 177.900 177.900 176.203 1.697 RESID 116 (N): CA 55.900 55.900 55.470 0.430 RESID 116 (N): CB 37.600 37.600 39.179 -1.579 RESID 116 (N): H 8.230 8.230 8.679 -0.449 RESID 117 (N): N 115.400 115.400 115.674 -0.274 RESID 117 (N): HA 4.630 4.630 4.412 0.218 RESID 117 (N): C 176.200 176.200 177.300 -1.100 RESID 117 (N): CA 54.300 54.300 55.630 -1.330 RESID 117 (N): CB 39.100 39.100 37.849 1.251 RESID 117 (N): H 7.930 7.930 8.366 -0.436 RESID 118 (N): N 115.400 115.400 121.271 -5.871 RESID 118 (N): HA 5.010 5.010 4.674 0.336 RESID 118 (N): C 174.400 174.400 177.358 -2.958 RESID 118 (N): CA 54.200 54.200 55.097 -0.897 RESID 118 (N): CB 42.200 42.200 38.793 3.407 RESID 118 (N): H 7.710 7.710 7.606 0.104 RESID 119 (I): N 117.300 117.300 117.607 -0.307 RESID 119 (I): HA 4.320 4.320 3.758 0.562 RESID 119 (I): C 174.900 174.900 177.951 -3.051 RESID 119 (I): CA 62.200 62.200 64.961 -2.761 RESID 119 (I): CB 39.200 39.200 37.412 1.788 RESID 119 (I): H 7.520 7.520 8.101 -0.581 RESID 120 (N): N 124.900 124.900 114.164 10.736 RESID 120 (N): HA 4.510 4.510 4.555 -0.045 RESID 120 (N): CA 55.000 55.000 55.965 -0.965 RESID 120 (N): CB 40.200 40.200 37.919 2.281 RESID 120 (N): H 7.960 7.960 8.058 -0.098 N HA C CA CB H RESID 3 (T): 1.201 ----- 1.679 0.583 -0.398 -0.045 RESID 4 (L): -1.191 ----- 2.625 1.479 -1.754 0.264 RESID 5 (E): 2.584 ----- 1.783 1.901 -1.997 1.335 RESID 6 (A): 2.113 ----- 1.906 1.111 -1.756 0.050 RESID 7 (Q): 0.415 ----- 3.229 1.651 -1.090 1.116 RESID 8 (T): 1.873 ----- 0.893 0.725 -1.511 -0.314 RESID 9 (Q): -0.790 ----- 1.258 -0.265 -1.189 -0.001 RESID 10 (G): 4.697 ----- ----- -0.450 ----- 0.866 RESID 11 (P): ----- -0.076 0.960 0.160 1.280 ----- RESID 12 (G): -4.772 ----- ----- -0.221 ----- 0.556 RESID 13 (S): -2.000 0.223 1.969 -1.392 0.906 -0.709 RESID 14 (M): 6.540 -0.328 ----- 0.697 -0.387 0.977 RESID 15 (I): 2.387 -0.456 -1.070 0.058 -1.734 0.467 RESID 16 (E): 9.560 0.137 -0.706 -0.890 1.104 -0.213 RESID 17 (Q): 6.483 0.242 2.034 0.837 -0.185 0.003 RESID 18 (I): -2.260 ----- 0.489 -1.451 ----- 0.488 RESID 19 (G): ----- ----- 0.170 -1.106 ----- ----- RESID 20 (D): -1.621 -0.012 3.575 3.916 ----- -0.505 RESID 21 (S): -2.840 -0.257 ----- 3.372 -2.294 0.513 RESID 22 (E): -2.663 0.003 0.586 0.664 3.339 -0.878 RESID 23 (F): 1.197 -0.954 0.445 4.483 1.657 -0.198 RESID 24 (D): -10.297 -0.436 3.792 4.509 -3.938 -0.193 RESID 25 (N): -1.525 -0.676 1.331 2.981 -0.492 ----- RESID 26 (K): -3.148 -0.703 0.966 2.159 -2.598 -1.102 RESID 27 (V): -1.891 -0.345 2.919 2.877 ----- -0.294 RESID 28 (T): -3.652 -0.328 -0.832 -0.046 -0.904 -1.572 RESID 29 (S): 1.237 0.098 -1.250 -1.486 0.399 0.251 RESID 30 (C): 1.192 -0.367 -1.892 10.364 1.029 -1.372 RESID 31 (N): 3.667 0.837 -1.206 -4.588 0.089 0.611 RESID 32 (D): 2.012 0.613 -2.189 -3.225 2.151 -1.060 RESID 33 (N): -2.155 -0.285 -2.919 -1.355 -0.926 1.589 RESID 34 (I): 5.362 -0.259 -1.375 -2.740 -2.103 0.110 RESID 35 (L): 6.516 0.512 -4.581 -2.869 0.202 -0.027 RESID 36 (I): 7.534 1.206 -2.310 -4.791 2.791 1.627 RESID 37 (L): 7.736 0.984 -1.053 -1.918 2.414 1.628 RESID 38 (V): -3.200 0.700 -1.915 -2.900 1.344 1.970 RESID 39 (D): -2.070 0.341 ----- -2.086 -2.168 0.531 RESID 40 (F): 0.396 ----- ----- ----- ----- 1.002 RESID 53 (P): ----- 0.277 ----- 0.531 -1.223 ----- RESID 54 (Q): -12.373 -0.148 5.358 2.834 ----- -1.282 RESID 55 (L): ----- -0.300 1.874 1.161 -1.473 ----- RESID 56 (E): 2.217 -0.843 1.916 3.451 -2.434 -0.227 RESID 57 (K): -3.575 -0.442 4.029 3.658 -3.232 -0.623 RESID 58 (L): -0.654 -0.013 0.961 2.421 -0.901 -0.438 RESID 59 (A): -1.598 -0.321 2.283 2.161 -1.464 0.065 RESID 60 (Q): -6.579 -0.081 2.046 2.399 -0.202 -1.114 RESID 61 (Q): ----- -0.205 0.324 0.079 0.136 ----- RESID 62 (Y): -0.676 0.684 -2.604 -4.347 0.186 -0.922 RESID 63 (T): -0.284 0.205 -1.296 -1.176 0.785 -0.390 RESID 64 (E): -0.694 0.282 -1.777 -0.963 0.894 0.834 RESID 65 (N): -5.666 0.499 -4.628 -1.499 2.813 -0.329 RESID 66 (V): 1.493 1.551 -3.134 -4.423 4.722 -0.158 RESID 67 (K): 7.937 0.679 -4.959 -5.397 4.467 0.393 RESID 68 (I): 7.245 0.715 -5.268 -3.025 0.544 1.102 RESID 69 (Y): 5.243 1.443 ----- -4.820 4.558 1.544 RESID 73 (I): ----- ----- 3.648 1.473 ----- ----- RESID 74 (E): 2.567 -0.466 3.062 3.970 -3.076 0.708 RESID 75 (D): -10.123 ----- 1.625 2.662 -2.562 -2.079 RESID 76 (N): 0.789 -0.466 0.385 1.661 -1.146 -0.664 RESID 77 (Q): -0.955 -0.259 3.499 2.418 -3.033 -0.073 RESID 78 (D): 8.850 -1.247 3.775 7.126 -5.020 1.344 RESID 79 (V): 6.327 -1.063 2.123 6.769 -1.798 -0.559 RESID 80 (A): -3.537 -0.742 1.546 2.143 -2.307 1.199 RESID 81 (T): -2.232 -0.134 2.820 4.906 -1.203 0.025 RESID 82 (Q): 0.120 -0.076 2.277 1.125 -0.740 -0.115 RESID 83 (Y): -2.661 -0.156 -0.012 0.838 -0.877 -0.060 RESID 84 (G): 0.904 ----- 1.951 1.119 ----- -0.465 RESID 85 (V): 0.944 -0.529 ----- 1.623 -3.349 0.531 RESID 90 (T): ----- 1.189 -3.856 -0.873 4.915 ----- RESID 91 (I): 11.422 1.541 -1.009 -2.542 1.624 1.810 RESID 92 (L): 5.289 1.124 -0.065 -1.856 ----- 1.389 RESID 93 (M): -1.461 1.301 -1.343 0.220 0.138 -0.001 RESID 94 (F): -3.418 1.389 -1.854 -2.934 5.219 1.581 RESID 95 (K): -3.053 ----- 0.171 -0.028 4.797 0.175 RESID 96 (N): 17.253 0.134 2.003 3.137 -0.845 2.624 RESID 97 (G): ----- ----- -0.161 0.804 ----- ----- RESID 98 (K): -2.991 0.175 0.261 -0.984 -2.242 -0.264 RESID 99 (K): 1.100 -1.411 1.449 1.864 -4.351 0.036 RESID 100 (L): 4.675 -0.061 2.304 1.852 -1.290 0.833 RESID 101 (S): -8.118 -0.375 -0.689 -0.577 0.635 -1.441 RESID 102 (Q): -3.267 -0.504 -1.059 1.453 -1.367 -0.675 RESID 103 (V): 4.747 -0.057 -0.650 -0.561 -0.438 0.240 RESID 104 (I): 3.787 ----- 0.362 -1.237 1.411 0.038 RESID 105 (G): 11.628 ----- -0.598 -1.309 ----- 0.201 RESID 106 (A): -2.696 -0.328 0.250 0.078 -4.156 0.405 RESID 107 (D): -1.938 -0.668 0.592 -1.344 -1.169 -1.080 RESID 108 (I): 2.166 -0.282 0.473 -0.899 -0.891 -0.067 RESID 109 (S): 7.693 -0.356 5.514 3.391 -3.020 0.896 RESID 110 (K): 2.141 -0.496 ----- 3.007 -2.053 -1.166 RESID 111 (I): -5.795 -0.101 2.472 -0.550 -2.124 -0.412 RESID 112 (I): -6.771 -0.865 1.876 5.539 -0.091 0.044 RESID 113 (S): -8.132 -0.029 4.540 4.737 ----- -0.179 RESID 114 (E): -2.089 -0.614 4.627 2.887 -2.753 -0.438 RESID 115 (I): -2.427 -1.099 2.831 5.381 -1.874 0.622 RESID 116 (N): -8.266 -0.004 1.697 0.430 -1.579 -0.449 RESID 117 (N): -0.274 0.218 -1.100 -1.330 1.251 -0.436 RESID 118 (N): -5.871 0.336 -2.958 -0.897 3.407 0.104 RESID 119 (I): -0.307 0.562 -3.051 -2.761 1.788 -0.581 RESID 120 (N): 10.736 -0.045 ----- -0.965 2.281 -0.098 DATA CS_STAT_INFO N RMS: 5.213 ppm Count: 92 Average Difference: -0.403 +/- 5.226 ppm DATA CS_STAT_INFO HA RMS: 0.625 ppm Count: 92 Average Difference: -0.001 +/- 0.629 ppm DATA CS_STAT_INFO C RMS: 2.409 ppm Count: 89 Average Difference: -0.513 +/- 2.367 ppm DATA CS_STAT_INFO CA RMS: 2.834 ppm Count: 99 Average Difference: -0.551 +/- 2.794 ppm DATA CS_STAT_INFO CB RMS: 2.291 ppm Count: 85 Average Difference: 0.334 +/- 2.280 ppm DATA CS_STAT_INFO HN RMS: 0.873 ppm Count: 91 Average Difference: -0.103 +/- 0.871 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 113.260 -3.360 RESID 2 (G): C 174.400 174.400 173.311 1.089 RESID 2 (G): CA 45.600 45.600 45.338 0.262 RESID 2 (G): H 8.480 8.480 8.785 -0.305 RESID 3 (T): N 113.700 113.700 119.326 -5.626 RESID 3 (T): C 174.900 174.900 173.659 1.241 RESID 3 (T): CA 62.400 62.400 61.347 1.052 RESID 3 (T): CB 70.000 70.000 68.657 1.343 RESID 3 (T): H 8.090 8.090 8.540 -0.450 RESID 4 (L): N 124.100 124.100 123.892 0.208 RESID 4 (L): C 177.600 177.600 175.863 1.737 RESID 4 (L): CA 55.700 55.700 54.253 1.447 RESID 4 (L): CB 42.300 42.300 42.908 -0.608 RESID 4 (L): H 8.400 8.400 8.591 -0.191 RESID 5 (E): N 121.600 121.600 118.730 2.870 RESID 5 (E): C 176.500 176.500 176.635 -0.135 RESID 5 (E): CA 57.000 57.000 56.244 0.756 RESID 5 (E): CB 29.900 29.900 30.430 -0.530 RESID 5 (E): H 8.430 8.430 8.415 0.015 RESID 6 (A): N 124.500 124.500 121.247 3.253 RESID 6 (A): C 177.900 177.900 176.489 1.411 RESID 6 (A): CA 52.900 52.900 50.890 2.010 RESID 6 (A): CB 19.200 19.200 20.545 -1.345 RESID 6 (A): H 8.330 8.330 7.535 0.795 RESID 7 (Q): N 119.200 119.200 118.938 0.262 RESID 7 (Q): C 176.400 176.400 175.026 1.374 RESID 7 (Q): CA 56.000 56.000 55.117 0.883 RESID 7 (Q): CB 29.200 29.200 30.752 -1.552 RESID 7 (Q): H 8.400 8.400 8.357 0.043 RESID 8 (T): N 115.100 115.100 117.332 -2.232 RESID 8 (T): C 174.500 174.500 173.635 0.865 RESID 8 (T): CA 62.300 62.300 61.859 0.440 RESID 8 (T): CB 70.000 70.000 70.211 -0.211 RESID 8 (T): H 8.210 8.210 8.502 -0.292 RESID 9 (Q): N 122.300 122.300 119.678 2.622 RESID 9 (Q): C 176.100 176.100 173.597 2.503 RESID 9 (Q): CA 55.900 55.900 55.149 0.751 RESID 9 (Q): CB 29.500 29.500 31.824 -2.324 RESID 9 (Q): H 8.470 8.470 7.473 0.997 RESID 10 (G): N 110.300 110.300 108.279 2.021 RESID 10 (G): CA 44.400 44.400 45.563 -1.163 RESID 10 (G): H 8.360 8.360 8.910 -0.550 RESID 11 (P): HA 4.440 4.440 4.654 -0.214 RESID 11 (P): C 177.800 177.800 175.525 2.275 RESID 11 (P): CA 63.300 63.300 62.572 0.728 RESID 11 (P): CB 32.000 32.000 33.667 -1.667 RESID 12 (G): N 109.600 109.600 111.288 -1.688 RESID 12 (G): CA 44.900 44.900 45.115 -0.215 RESID 12 (G): H 8.600 8.600 8.550 0.050 RESID 13 (S): N 114.700 114.700 117.151 -2.451 RESID 13 (S): HA 4.510 4.510 4.538 -0.028 RESID 13 (S): C 175.300 175.300 173.895 1.405 RESID 13 (S): CA 57.800 57.800 57.285 0.515 RESID 13 (S): CB 62.300 62.300 64.157 -1.857 RESID 13 (S): H 8.130 8.130 8.049 0.081 RESID 14 (M): N 124.300 124.300 120.606 3.694 RESID 14 (M): HA 4.470 4.470 4.434 0.036 RESID 14 (M): CA 55.700 55.700 56.072 -0.372 RESID 14 (M): CB 32.700 32.700 32.273 0.427 RESID 14 (M): H 9.430 9.430 8.110 1.320 RESID 15 (I): N 122.600 122.600 124.110 -1.510 RESID 15 (I): HA 4.010 4.010 4.667 -0.657 RESID 15 (I): C 175.300 175.300 175.141 0.159 RESID 15 (I): CA 60.700 60.700 60.712 -0.013 RESID 15 (I): CB 37.500 37.500 40.670 -3.170 RESID 15 (I): H 8.520 8.520 8.457 0.063 RESID 16 (E): N 129.300 129.300 123.547 5.753 RESID 16 (E): HA 4.370 4.370 4.581 -0.211 RESID 16 (E): C 175.500 175.500 176.228 -0.728 RESID 16 (E): CA 56.100 56.100 54.070 2.030 RESID 16 (E): CB 31.400 31.400 31.389 0.011 RESID 16 (E): H 8.220 8.220 8.236 -0.016 RESID 17 (Q): N 124.500 124.500 120.885 3.615 RESID 17 (Q): HA 5.120 5.120 4.455 0.665 RESID 17 (Q): C 176.000 176.000 176.326 -0.326 RESID 17 (Q): CA 55.200 55.200 55.748 -0.548 RESID 17 (Q): CB 30.400 30.400 30.269 0.131 RESID 17 (Q): H 8.810 8.810 8.380 0.430 RESID 18 (I): N 118.700 118.700 123.077 -4.377 RESID 18 (I): C 174.400 174.400 174.124 0.276 RESID 18 (I): CA 59.600 59.600 60.515 -0.915 RESID 18 (I): H 8.840 8.840 8.139 0.701 RESID 19 (G): C 174.800 174.800 174.323 0.477 RESID 19 (G): CA 43.100 43.100 44.270 -1.170 RESID 20 (D): N 119.100 119.100 119.499 -0.399 RESID 20 (D): HA 4.590 4.590 4.770 -0.180 RESID 20 (D): C 179.900 179.900 175.017 4.883 RESID 20 (D): CA 58.000 58.000 53.778 4.222 RESID 20 (D): H 8.090 8.090 8.425 -0.335 RESID 21 (S): N 112.000 112.000 120.865 -8.865 RESID 21 (S): HA 4.320 4.320 4.889 -0.569 RESID 21 (S): CA 60.700 60.700 57.605 3.095 RESID 21 (S): CB 62.500 62.500 65.248 -2.748 RESID 21 (S): H 8.750 8.750 8.255 0.495 RESID 22 (E): N 119.000 119.000 120.570 -1.570 RESID 22 (E): HA 4.580 4.580 4.191 0.389 RESID 22 (E): C 176.000 176.000 177.720 -1.720 RESID 22 (E): CA 56.200 56.200 57.909 -1.709 RESID 22 (E): CB 31.600 31.600 29.901 1.699 RESID 22 (E): H 7.660 7.660 8.890 -1.230 RESID 23 (F): N 120.900 120.900 119.430 1.470 RESID 23 (F): HA 3.570 3.570 4.295 -0.725 RESID 23 (F): C 176.500 176.500 175.052 1.448 RESID 23 (F): CA 63.100 63.100 58.714 4.386 RESID 23 (F): CB 40.700 40.700 39.114 1.585 RESID 23 (F): H 7.490 7.490 8.028 -0.538 RESID 24 (D): N 118.500 118.500 128.537 -10.037 RESID 24 (D): HA 4.630 4.630 4.932 -0.302 RESID 24 (D): C 178.400 178.400 175.715 2.685 RESID 24 (D): CA 56.700 56.700 52.416 4.284 RESID 24 (D): CB 40.200 40.200 43.431 -3.231 RESID 24 (D): H 8.900 8.900 8.843 0.057 RESID 25 (N): N 117.200 117.200 121.124 -3.924 RESID 25 (N): HA 4.200 4.200 5.213 -1.013 RESID 25 (N): C 176.400 176.400 175.181 1.219 RESID 25 (N): CA 56.000 56.000 52.432 3.568 RESID 25 (N): CB 39.000 39.000 38.887 0.113 RESID 26 (K): N 112.800 112.800 118.473 -5.673 RESID 26 (K): HA 4.000 4.000 4.682 -0.682 RESID 26 (K): C 175.500 175.500 174.906 0.594 RESID 26 (K): CA 56.300 56.300 54.212 2.088 RESID 26 (K): CB 33.000 33.000 34.843 -1.843 RESID 26 (K): H 7.730 7.730 8.143 -0.413 RESID 27 (V): N 114.500 114.500 116.157 -1.657 RESID 27 (V): HA 4.040 4.040 4.305 -0.265 RESID 27 (V): C 177.900 177.900 175.065 2.835 RESID 27 (V): CA 63.700 63.700 60.737 2.962 RESID 27 (V): H 7.680 7.680 8.085 -0.405 RESID 28 (T): N 110.000 110.000 112.314 -2.314 RESID 28 (T): HA 3.710 3.710 4.107 -0.397 RESID 28 (T): C 175.800 175.800 175.924 -0.124 RESID 28 (T): CA 65.200 65.200 64.826 0.374 RESID 28 (T): CB 68.100 68.100 69.029 -0.929 RESID 28 (T): H 7.010 7.010 8.377 -1.367 RESID 29 (S): N 113.600 113.600 113.546 0.054 RESID 29 (S): HA 4.480 4.480 4.384 0.096 RESID 29 (S): C 174.200 174.200 175.310 -1.110 RESID 29 (S): CA 58.500 58.500 60.560 -2.060 RESID 29 (S): CB 63.300 63.300 63.223 0.077 RESID 29 (S): H 8.350 8.350 8.267 0.083 RESID 30 (C): N 120.000 120.000 118.366 1.634 RESID 30 (C): HA 4.120 4.120 4.619 -0.499 RESID 30 (C): C 174.200 174.200 175.751 -1.551 RESID 30 (C): CA 69.700 69.700 58.311 11.389 RESID 30 (C): CB 27.800 27.800 27.201 0.599 RESID 30 (C): H 6.810 6.810 7.307 -0.497 RESID 31 (N): N 124.300 124.300 121.292 3.008 RESID 31 (N): HA 5.110 5.110 4.222 0.888 RESID 31 (N): C 174.900 174.900 176.044 -1.144 RESID 31 (N): CA 52.400 52.400 57.108 -4.708 RESID 31 (N): CB 38.500 38.500 38.421 0.079 RESID 31 (N): H 8.760 8.760 7.995 0.765 RESID 32 (D): N 119.000 119.000 116.960 2.040 RESID 32 (D): HA 4.560 4.560 3.750 0.810 RESID 32 (D): C 176.600 176.600 178.010 -1.410 RESID 32 (D): CA 53.500 53.500 56.543 -3.043 RESID 32 (D): CB 42.000 42.000 39.384 2.616 RESID 32 (D): H 7.720 7.720 8.650 -0.930 RESID 33 (N): N 115.400 115.400 117.880 -2.480 RESID 33 (N): HA 4.170 4.170 4.429 -0.259 RESID 33 (N): C 173.700 173.700 176.541 -2.841 RESID 33 (N): CA 54.300 54.300 55.555 -1.255 RESID 33 (N): CB 37.800 37.800 38.552 -0.752 RESID 33 (N): H 9.750 9.750 8.150 1.600 RESID 34 (I): N 120.700 120.700 114.437 6.263 RESID 34 (I): HA 4.020 4.020 4.306 -0.286 RESID 34 (I): C 175.500 175.500 176.760 -1.260 RESID 34 (I): CA 59.400 59.400 62.390 -2.990 RESID 34 (I): CB 37.500 37.500 39.328 -1.828 RESID 34 (I): H 7.850 7.850 7.655 0.195 RESID 35 (L): N 128.400 128.400 121.418 6.982 RESID 35 (L): HA 4.670 4.670 4.093 0.577 RESID 35 (L): C 173.700 173.700 178.546 -4.846 RESID 35 (L): CA 54.900 54.900 57.858 -2.958 RESID 35 (L): CB 42.400 42.400 42.342 0.058 RESID 35 (L): H 8.100 8.100 8.051 0.049 RESID 36 (I): N 128.800 128.800 120.765 8.035 RESID 36 (I): HA 5.050 5.050 3.896 1.154 RESID 36 (I): C 175.800 175.800 177.015 -1.215 RESID 36 (I): CA 59.800 59.800 63.993 -4.193 RESID 36 (I): CB 39.900 39.900 37.418 2.482 RESID 36 (I): H 9.320 9.320 7.610 1.710 RESID 37 (L): N 129.600 129.600 120.513 9.087 RESID 37 (L): HA 5.270 5.270 4.342 0.928 RESID 37 (L): C 175.500 175.500 176.930 -1.430 RESID 37 (L): CA 54.000 54.000 54.269 -0.269 RESID 37 (L): CB 44.800 44.800 41.883 2.917 RESID 37 (L): H 9.400 9.400 7.711 1.689 RESID 38 (V): N 120.100 120.100 122.222 -2.122 RESID 38 (V): HA 4.590 4.590 3.982 0.608 RESID 38 (V): C 174.000 174.000 176.318 -2.318 RESID 38 (V): CA 61.100 61.100 62.953 -1.853 RESID 38 (V): CB 33.500 33.500 32.677 0.823 RESID 38 (V): H 9.440 9.440 7.366 2.074 RESID 39 (D): N 125.600 125.600 123.411 2.189 RESID 39 (D): HA 5.170 5.170 4.639 0.531 RESID 39 (D): CA 51.900 51.900 54.157 -2.256 RESID 39 (D): CB 38.800 38.800 40.714 -1.914 RESID 39 (D): H 9.240 9.240 8.687 0.553 RESID 40 (F): N 119.600 119.600 119.344 0.256 RESID 40 (F): H 8.860 8.860 7.642 1.218 RESID 53 (P): HA 4.410 4.410 3.373 1.037 RESID 53 (P): CA 65.500 65.500 64.043 1.457 RESID 53 (P): CB 30.800 30.800 29.794 1.006 RESID 54 (Q): N 115.300 115.300 126.052 -10.752 RESID 54 (Q): HA 4.200 4.200 4.246 -0.046 RESID 54 (Q): C 179.400 179.400 174.667 4.733 RESID 54 (Q): CA 58.000 58.000 55.608 2.392 RESID 54 (Q): H 7.080 7.080 7.760 -0.680 RESID 55 (L): HA 3.990 3.990 4.506 -0.516 RESID 55 (L): C 178.700 178.700 176.443 2.257 RESID 55 (L): CA 57.300 57.300 56.003 1.297 RESID 55 (L): CB 41.300 41.300 42.825 -1.525 RESID 56 (E): N 118.900 118.900 118.067 0.833 RESID 56 (E): HA 3.840 3.840 4.680 -0.840 RESID 56 (E): C 179.100 179.100 175.689 3.411 RESID 56 (E): CA 59.500 59.500 54.669 4.831 RESID 56 (E): CB 29.000 29.000 29.018 -0.018 RESID 56 (E): H 8.150 8.150 8.494 -0.344 RESID 57 (K): N 117.000 117.000 117.481 -0.481 RESID 57 (K): HA 4.070 4.070 4.054 0.016 RESID 57 (K): C 179.800 179.800 175.060 4.740 RESID 57 (K): CA 59.000 59.000 57.138 1.863 RESID 57 (K): CB 31.900 31.900 30.777 1.123 RESID 57 (K): H 7.160 7.160 7.904 -0.744 RESID 58 (L): N 119.900 119.900 119.079 0.821 RESID 58 (L): HA 4.200 4.200 4.192 0.008 RESID 58 (L): C 178.700 178.700 177.043 1.657 RESID 58 (L): CA 57.700 57.700 55.679 2.021 RESID 58 (L): CB 41.700 41.700 41.508 0.192 RESID 58 (L): H 7.650 7.650 8.068 -0.418 RESID 59 (A): N 120.700 120.700 126.406 -5.706 RESID 59 (A): HA 3.860 3.860 4.565 -0.705 RESID 59 (A): C 180.000 180.000 177.460 2.540 RESID 59 (A): CA 54.600 54.600 51.414 3.186 RESID 59 (A): CB 18.000 18.000 18.117 -0.117 RESID 59 (A): H 8.440 8.440 8.052 0.388 RESID 60 (Q): N 113.100 113.100 118.784 -5.684 RESID 60 (Q): HA 4.060 4.060 4.205 -0.145 RESID 60 (Q): C 177.800 177.800 175.060 2.740 RESID 60 (Q): CA 57.500 57.500 55.794 1.706 RESID 60 (Q): CB 28.800 28.800 28.076 0.724 RESID 60 (Q): H 7.340 7.340 8.100 -0.760 RESID 61 (Q): HA 4.030 4.030 4.232 -0.202 RESID 61 (Q): C 177.300 177.300 176.745 0.555 RESID 61 (Q): CA 57.800 57.800 57.246 0.554 RESID 61 (Q): CB 29.000 29.000 29.105 -0.105 RESID 62 (Y): N 117.300 117.300 118.000 -0.700 RESID 62 (Y): HA 4.980 4.980 4.296 0.684 RESID 62 (Y): C 175.800 175.800 178.404 -2.604 RESID 62 (Y): CA 57.100 57.100 61.451 -4.351 RESID 62 (Y): CB 37.900 37.900 37.637 0.263 RESID 62 (Y): H 7.950 7.950 8.771 -0.821 RESID 63 (T): N 111.900 111.900 112.851 -0.951 RESID 63 (T): HA 4.190 4.190 4.031 0.159 RESID 63 (T): C 175.700 175.700 176.784 -1.084 RESID 63 (T): CA 64.600 64.600 65.324 -0.724 RESID 63 (T): CB 69.200 69.200 68.402 0.798 RESID 63 (T): H 7.110 7.110 7.638 -0.528 RESID 64 (E): N 117.500 117.500 119.236 -1.736 RESID 64 (E): HA 4.300 4.300 3.926 0.374 RESID 64 (E): C 177.400 177.400 178.981 -1.581 RESID 64 (E): CA 58.000 58.000 59.502 -1.502 RESID 64 (E): CB 30.100 30.100 29.275 0.825 RESID 64 (E): H 8.610 8.610 7.885 0.725 RESID 65 (N): N 113.300 113.300 118.285 -4.985 RESID 65 (N): HA 4.990 4.990 4.465 0.524 RESID 65 (N): C 173.600 173.600 178.362 -4.762 RESID 65 (N): CA 54.000 54.000 55.856 -1.856 RESID 65 (N): CB 41.100 41.100 38.104 2.996 RESID 65 (N): H 8.050 8.050 8.336 -0.286 RESID 66 (V): N 119.200 119.200 117.543 1.657 RESID 66 (V): HA 5.540 5.540 3.948 1.592 RESID 66 (V): C 174.900 174.900 177.907 -3.007 RESID 66 (V): CA 59.900 59.900 64.103 -4.203 RESID 66 (V): CB 35.700 35.700 30.771 4.929 RESID 66 (V): H 7.890 7.890 8.020 -0.130 RESID 67 (K): N 127.600 127.600 120.157 7.443 RESID 67 (K): HA 4.560 4.560 3.881 0.679 RESID 67 (K): C 173.600 173.600 178.581 -4.981 RESID 67 (K): CA 54.100 54.100 59.555 -5.455 RESID 67 (K): CB 36.200 36.200 31.688 4.512 RESID 67 (K): H 8.700 8.700 8.220 0.480 RESID 68 (I): N 123.200 123.200 116.525 6.675 RESID 68 (I): HA 4.580 4.580 3.802 0.778 RESID 68 (I): C 173.900 173.900 179.276 -5.376 RESID 68 (I): CA 60.500 60.500 63.906 -3.406 RESID 68 (I): CB 38.500 38.500 37.886 0.614 RESID 68 (I): H 8.770 8.770 7.616 1.154 RESID 69 (Y): N 124.400 124.400 119.679 4.721 RESID 69 (Y): HA 5.660 5.660 4.202 1.458 RESID 69 (Y): CA 55.600 55.600 60.671 -5.071 RESID 69 (Y): CB 43.400 43.400 38.590 4.810 RESID 69 (Y): H 9.060 9.060 7.498 1.562 RESID 73 (I): C 177.400 177.400 173.769 3.631 RESID 73 (I): CA 62.600 62.600 61.129 1.471 RESID 74 (E): N 121.800 121.800 119.300 2.500 RESID 74 (E): HA 4.280 4.280 4.677 -0.397 RESID 74 (E): C 177.800 177.800 174.532 3.268 RESID 74 (E): CA 58.900 58.900 55.219 3.680 RESID 74 (E): CB 29.700 29.700 33.042 -3.342 RESID 74 (E): H 8.560 8.560 7.772 0.788 RESID 75 (D): N 114.200 114.200 125.285 -11.085 RESID 75 (D): C 175.800 175.800 174.168 1.632 RESID 75 (D): CA 54.000 54.000 51.540 2.460 RESID 75 (D): CB 42.800 42.800 44.949 -2.149 RESID 75 (D): H 6.840 6.840 8.812 -1.972 RESID 76 (N): N 118.400 118.400 118.887 -0.487 RESID 76 (N): HA 5.020 5.020 5.413 -0.393 RESID 76 (N): C 174.000 174.000 173.426 0.574 RESID 76 (N): CA 53.700 53.700 52.245 1.455 RESID 76 (N): CB 41.600 41.600 42.558 -0.958 RESID 76 (N): H 7.600 7.600 8.228 -0.628 RESID 77 (Q): N 122.000 122.000 122.045 -0.045 RESID 77 (Q): HA 4.740 4.740 4.705 0.035 RESID 77 (Q): C 177.800 177.800 173.917 3.883 RESID 77 (Q): CA 56.400 56.400 54.310 2.090 RESID 77 (Q): CB 30.600 30.600 33.686 -3.086 RESID 77 (Q): H 9.040 9.040 9.283 -0.243 RESID 78 (D): N 125.900 125.900 120.698 5.202 RESID 78 (D): HA 4.410 4.410 5.679 -1.269 RESID 78 (D): C 178.900 178.900 174.721 4.179 RESID 78 (D): CA 58.700 58.700 50.851 7.849 RESID 78 (D): CB 40.000 40.000 44.503 -4.503 RESID 78 (D): H 10.210 10.210 8.401 1.809 RESID 79 (V): N 123.800 123.800 120.133 3.667 RESID 79 (V): HA 3.490 3.490 4.163 -0.673 RESID 79 (V): C 178.400 178.400 175.526 2.874 RESID 79 (V): CA 66.500 66.500 60.019 6.481 RESID 79 (V): CB 30.500 30.500 31.390 -0.890 RESID 79 (V): H 8.130 8.130 7.921 0.209 RESID 80 (A): N 121.800 121.800 131.652 -9.852 RESID 80 (A): HA 3.510 3.510 4.419 -0.909 RESID 80 (A): C 179.600 179.600 175.986 3.614 RESID 80 (A): CA 54.900 54.900 51.250 3.650 RESID 80 (A): CB 17.300 17.300 19.280 -1.980 RESID 80 (A): H 9.250 9.250 8.218 1.032 RESID 81 (T): N 113.200 113.200 114.486 -1.286 RESID 81 (T): HA 3.960 3.960 4.689 -0.729 RESID 81 (T): C 177.700 177.700 173.489 4.211 RESID 81 (T): CA 66.400 66.400 60.837 5.563 RESID 81 (T): CB 68.500 68.500 71.568 -3.068 RESID 81 (T): H 7.990 7.990 7.787 0.203 RESID 82 (Q): N 123.800 123.800 124.897 -1.097 RESID 82 (Q): HA 3.850 3.850 4.234 -0.384 RESID 82 (Q): C 177.900 177.900 177.271 0.629 RESID 82 (Q): CA 58.900 58.900 58.328 0.573 RESID 82 (Q): CB 28.000 28.000 29.362 -1.362 RESID 82 (Q): H 8.170 8.170 8.920 -0.750 RESID 83 (Y): N 112.900 112.900 115.132 -2.232 RESID 83 (Y): HA 4.430 4.430 4.658 -0.228 RESID 83 (Y): C 175.300 175.300 175.948 -0.648 RESID 83 (Y): CA 59.000 59.000 58.612 0.388 RESID 83 (Y): CB 38.500 38.500 39.586 -1.086 RESID 83 (Y): H 7.780 7.780 8.336 -0.556 RESID 84 (G): N 110.200 110.200 108.674 1.526 RESID 84 (G): C 175.300 175.300 172.721 2.579 RESID 84 (G): CA 47.100 47.100 44.478 2.622 RESID 84 (G): H 7.670 7.670 7.811 -0.141 RESID 85 (V): N 121.300 121.300 122.759 -1.459 RESID 85 (V): HA 3.870 3.870 4.329 -0.459 RESID 85 (V): CA 63.000 63.000 61.593 1.407 RESID 85 (V): CB 30.500 30.500 34.024 -3.524 RESID 85 (V): H 8.500 8.500 8.431 0.069 RESID 90 (T): HA 5.170 5.170 3.993 1.177 RESID 90 (T): C 172.300 172.300 176.479 -4.179 RESID 90 (T): CA 63.500 63.500 64.636 -1.137 RESID 90 (T): CB 73.300 73.300 68.427 4.873 RESID 91 (I): N 126.600 126.600 115.946 10.654 RESID 91 (I): HA 5.590 5.590 4.108 1.482 RESID 91 (I): C 175.900 175.900 176.867 -0.967 RESID 91 (I): CA 58.400 58.400 61.102 -2.702 RESID 91 (I): CB 40.000 40.000 38.275 1.725 RESID 91 (I): H 9.340 9.340 7.439 1.901 RESID 92 (L): N 125.700 125.700 119.056 6.644 RESID 92 (L): HA 5.120 5.120 3.909 1.211 RESID 92 (L): C 176.100 176.100 176.243 -0.143 RESID 92 (L): CA 53.100 53.100 54.854 -1.754 RESID 92 (L): H 9.120 9.120 7.746 1.374 RESID 93 (M): N 117.700 117.700 118.444 -0.744 RESID 93 (M): HA 5.860 5.860 4.525 1.335 RESID 93 (M): C 174.400 174.400 175.201 -0.801 RESID 93 (M): CA 54.400 54.400 53.458 0.942 RESID 93 (M): CB 34.100 34.100 34.644 -0.544 RESID 93 (M): H 8.080 8.080 8.081 -0.001 RESID 94 (F): N 123.300 123.300 122.864 0.436 RESID 94 (F): HA 5.570 5.570 4.487 1.083 RESID 94 (F): C 174.800 174.800 176.518 -1.718 RESID 94 (F): CA 55.900 55.900 57.851 -1.951 RESID 94 (F): CB 44.800 44.800 40.051 4.749 RESID 94 (F): H 9.990 9.990 8.155 1.835 RESID 95 (K): N 117.100 117.100 120.487 -3.387 RESID 95 (K): C 176.500 176.500 177.099 -0.599 RESID 95 (K): CA 57.500 57.500 58.050 -0.550 RESID 95 (K): CB 37.200 37.200 32.478 4.722 RESID 95 (K): H 8.630 8.630 8.415 0.215 RESID 96 (N): N 130.400 130.400 111.444 18.956 RESID 96 (N): HA 4.820 4.820 4.579 0.241 RESID 96 (N): C 175.900 175.900 173.553 2.347 RESID 96 (N): CA 54.500 54.500 51.207 3.293 RESID 96 (N): CB 36.900 36.900 38.089 -1.189 RESID 96 (N): H 10.190 10.190 7.734 2.456 RESID 97 (G): C 173.700 173.700 173.674 0.026 RESID 97 (G): CA 46.000 46.000 45.241 0.759 RESID 98 (K): N 120.300 120.300 121.225 -0.925 RESID 98 (K): HA 4.740 4.740 4.393 0.347 RESID 98 (K): C 175.500 175.500 175.048 0.452 RESID 98 (K): CA 54.700 54.700 55.859 -1.159 RESID 98 (K): CB 34.200 34.200 36.059 -1.859 RESID 98 (K): H 7.840 7.840 7.959 -0.119 RESID 99 (K): N 124.900 124.900 123.969 0.931 RESID 99 (K): HA 3.610 3.610 5.190 -1.580 RESID 99 (K): C 176.300 176.300 174.968 1.332 RESID 99 (K): CA 56.600 56.600 54.792 1.808 RESID 99 (K): CB 31.500 31.500 34.841 -3.341 RESID 99 (K): H 8.880 8.880 8.739 0.141 RESID 100 (L): N 128.800 128.800 125.817 2.983 RESID 100 (L): HA 4.440 4.440 4.571 -0.131 RESID 100 (L): C 177.400 177.400 175.019 2.381 RESID 100 (L): CA 55.300 55.300 53.530 1.770 RESID 100 (L): CB 44.100 44.100 46.046 -1.946 RESID 100 (L): H 9.320 9.320 8.740 0.580 RESID 101 (S): N 109.000 109.000 116.932 -7.932 RESID 101 (S): HA 4.550 4.550 5.121 -0.571 RESID 101 (S): C 172.400 172.400 173.445 -1.045 RESID 101 (S): CA 57.200 57.200 57.655 -0.455 RESID 101 (S): CB 64.400 64.400 64.112 0.288 RESID 101 (S): H 7.260 7.260 8.570 -1.310 RESID 102 (Q): N 119.900 119.900 123.905 -4.005 RESID 102 (Q): HA 5.220 5.220 5.589 -0.369 RESID 102 (Q): C 173.800 173.800 174.836 -1.036 RESID 102 (Q): CA 54.400 54.400 53.173 1.227 RESID 102 (Q): CB 31.800 31.800 32.696 -0.896 RESID 102 (Q): H 8.230 8.230 9.155 -0.925 RESID 103 (V): N 123.800 123.800 120.752 3.048 RESID 103 (V): HA 4.330 4.330 4.350 -0.020 RESID 103 (V): C 174.600 174.600 175.468 -0.868 RESID 103 (V): CA 61.700 61.700 62.621 -0.921 RESID 103 (V): CB 34.600 34.600 34.171 0.429 RESID 103 (V): H 9.310 9.310 9.134 0.176 RESID 104 (I): N 129.400 129.400 128.649 0.751 RESID 104 (I): C 176.400 176.400 176.030 0.370 RESID 104 (I): CA 61.500 61.500 62.593 -1.093 RESID 104 (I): CB 38.700 38.700 36.885 1.815 RESID 104 (I): H 8.970 8.970 8.682 0.288 RESID 105 (G): N 115.400 115.400 101.452 13.948 RESID 105 (G): C 172.700 172.700 173.602 -0.902 RESID 105 (G): CA 43.700 43.700 45.045 -1.345 RESID 105 (G): H 8.500 8.500 8.271 0.229 RESID 106 (A): N 120.200 120.200 122.451 -2.251 RESID 106 (A): HA 4.380 4.380 4.729 -0.349 RESID 106 (A): C 176.300 176.300 176.164 0.136 RESID 106 (A): CA 50.500 50.500 50.611 -0.111 RESID 106 (A): CB 18.400 18.400 21.952 -3.552 RESID 106 (A): H 8.360 8.360 7.717 0.643 RESID 107 (D): N 121.100 121.100 122.811 -1.711 RESID 107 (D): HA 4.770 4.770 5.480 -0.710 RESID 107 (D): C 176.600 176.600 176.294 0.306 RESID 107 (D): CA 52.600 52.600 53.684 -1.084 RESID 107 (D): CB 40.600 40.600 42.029 -1.429 RESID 107 (D): H 7.610 7.610 8.668 -1.058 RESID 108 (I): N 125.700 125.700 123.126 2.574 RESID 108 (I): HA 4.010 4.010 4.343 -0.333 RESID 108 (I): C 176.400 176.400 175.171 1.229 RESID 108 (I): CA 60.700 60.700 60.994 -0.294 RESID 108 (I): CB 38.300 38.300 38.978 -0.678 RESID 108 (I): H 8.550 8.550 8.623 -0.073 RESID 109 (S): N 117.700 117.700 111.093 6.607 RESID 109 (S): HA 4.180 4.180 4.566 -0.386 RESID 109 (S): C 177.300 177.300 172.093 5.207 RESID 109 (S): CA 61.700 61.700 58.040 3.660 RESID 109 (S): CB 62.100 62.100 65.026 -2.926 RESID 109 (S): H 8.330 8.330 7.460 0.870 RESID 110 (K): N 123.200 123.200 120.796 2.404 RESID 110 (K): HA 4.220 4.220 4.751 -0.531 RESID 110 (K): CA 58.100 58.100 54.984 3.116 RESID 110 (K): CB 32.300 32.300 34.668 -2.368 RESID 110 (K): H 7.480 7.480 8.435 -0.955 RESID 111 (I): N 119.300 119.300 125.121 -5.821 RESID 111 (I): HA 4.030 4.030 4.304 -0.274 RESID 111 (I): C 177.200 177.200 174.355 2.845 RESID 111 (I): CA 61.100 61.100 60.483 0.616 RESID 111 (I): CB 37.800 37.800 39.757 -1.957 RESID 111 (I): H 7.640 7.640 8.001 -0.361 RESID 112 (I): N 118.700 118.700 125.740 -7.040 RESID 112 (I): HA 3.430 3.430 4.192 -0.762 RESID 112 (I): C 177.700 177.700 175.705 1.995 RESID 112 (I): CA 66.100 66.100 60.735 5.365 RESID 112 (I): CB 38.500 38.500 38.391 0.109 RESID 112 (I): H 8.410 8.410 8.498 -0.088 RESID 113 (S): N 113.800 113.800 123.215 -9.415 RESID 113 (S): HA 4.200 4.200 4.326 -0.126 RESID 113 (S): C 177.200 177.200 172.636 4.564 RESID 113 (S): CA 62.000 62.000 57.651 4.349 RESID 113 (S): H 7.920 7.920 8.550 -0.630 RESID 114 (E): N 119.400 119.400 120.766 -1.366 RESID 114 (E): HA 4.150 4.150 4.663 -0.513 RESID 114 (E): C 179.900 179.900 174.652 5.248 RESID 114 (E): CA 58.500 58.500 56.268 2.232 RESID 114 (E): CB 27.300 27.300 30.586 -3.286 RESID 114 (E): H 8.010 8.010 8.587 -0.577 RESID 115 (I): N 121.700 121.700 125.486 -3.786 RESID 115 (I): HA 3.380 3.380 4.329 -0.949 RESID 115 (I): C 178.100 178.100 174.764 3.336 RESID 115 (I): CA 66.000 66.000 61.599 4.401 RESID 115 (I): CB 37.700 37.700 40.985 -3.285 RESID 115 (I): H 8.370 8.370 7.988 0.382 RESID 116 (N): N 116.100 116.100 123.958 -7.858 RESID 116 (N): HA 4.330 4.330 4.387 -0.057 RESID 116 (N): C 177.900 177.900 175.911 1.989 RESID 116 (N): CA 55.900 55.900 55.489 0.411 RESID 116 (N): CB 37.600 37.600 38.924 -1.324 RESID 116 (N): H 8.230 8.230 8.902 -0.672 RESID 117 (N): N 115.400 115.400 117.032 -1.632 RESID 117 (N): HA 4.630 4.630 4.444 0.186 RESID 117 (N): C 176.200 176.200 177.479 -1.279 RESID 117 (N): CA 54.300 54.300 56.322 -2.022 RESID 117 (N): CB 39.100 39.100 37.784 1.316 RESID 117 (N): H 7.930 7.930 8.578 -0.648 RESID 118 (N): N 115.400 115.400 121.234 -5.834 RESID 118 (N): HA 5.010 5.010 4.683 0.327 RESID 118 (N): C 174.400 174.400 177.413 -3.013 RESID 118 (N): CA 54.200 54.200 55.016 -0.816 RESID 118 (N): CB 42.200 42.200 38.756 3.444 RESID 118 (N): H 7.710 7.710 7.633 0.077 RESID 119 (I): N 117.300 117.300 118.333 -1.033 RESID 119 (I): HA 4.320 4.320 3.734 0.586 RESID 119 (I): C 174.900 174.900 177.958 -3.058 RESID 119 (I): CA 62.200 62.200 64.615 -2.416 RESID 119 (I): CB 39.200 39.200 37.477 1.724 RESID 119 (I): H 7.520 7.520 8.041 -0.521 RESID 120 (N): N 124.900 124.900 114.224 10.676 RESID 120 (N): HA 4.510 4.510 4.513 -0.003 RESID 120 (N): CA 55.000 55.000 56.275 -1.275 RESID 120 (N): CB 40.200 40.200 37.919 2.280 RESID 120 (N): H 7.960 7.960 8.067 -0.107 N HA C CA CB H RESID 3 (T): -5.626 ----- 1.241 1.052 1.343 -0.450 RESID 4 (L): 0.208 ----- 1.737 1.447 -0.608 -0.191 RESID 5 (E): 2.870 ----- -0.135 0.756 -0.530 0.015 RESID 6 (A): 3.253 ----- 1.411 2.010 -1.345 0.795 RESID 7 (Q): 0.262 ----- 1.374 0.883 -1.552 0.043 RESID 8 (T): -2.232 ----- 0.865 0.440 -0.211 -0.292 RESID 9 (Q): 2.622 ----- 2.503 0.751 -2.324 0.997 RESID 10 (G): 2.021 ----- ----- -1.163 ----- -0.550 RESID 11 (P): ----- -0.214 2.275 0.728 -1.667 ----- RESID 12 (G): -1.688 ----- ----- -0.215 ----- 0.050 RESID 13 (S): -2.451 -0.028 1.405 0.515 -1.857 0.081 RESID 14 (M): 3.694 0.036 ----- -0.372 0.427 1.320 RESID 15 (I): -1.510 -0.657 0.159 -0.013 -3.170 0.063 RESID 16 (E): 5.753 -0.211 -0.728 2.030 0.011 -0.016 RESID 17 (Q): 3.615 0.665 -0.326 -0.548 0.131 0.430 RESID 18 (I): -4.377 ----- 0.276 -0.915 ----- 0.701 RESID 19 (G): ----- ----- 0.477 -1.170 ----- ----- RESID 20 (D): -0.399 -0.180 4.883 4.222 ----- -0.335 RESID 21 (S): -8.865 -0.569 ----- 3.095 -2.748 0.495 RESID 22 (E): -1.570 0.389 -1.720 -1.709 1.699 -1.230 RESID 23 (F): 1.470 -0.725 1.448 4.386 1.585 -0.538 RESID 24 (D): -10.037 -0.302 2.685 4.284 -3.231 0.057 RESID 25 (N): -3.924 -1.013 1.219 3.568 0.113 ----- RESID 26 (K): -5.673 -0.682 0.594 2.088 -1.843 -0.413 RESID 27 (V): -1.657 -0.265 2.835 2.962 ----- -0.405 RESID 28 (T): -2.314 -0.397 -0.124 0.374 -0.929 -1.367 RESID 29 (S): 0.054 0.096 -1.110 -2.060 0.077 0.083 RESID 30 (C): 1.634 -0.499 -1.551 11.389 0.599 -0.497 RESID 31 (N): 3.008 0.888 -1.144 -4.708 0.079 0.765 RESID 32 (D): 2.040 0.810 -1.410 -3.043 2.616 -0.930 RESID 33 (N): -2.480 -0.259 -2.841 -1.255 -0.752 1.600 RESID 34 (I): 6.263 -0.286 -1.260 -2.990 -1.828 0.195 RESID 35 (L): 6.982 0.577 -4.846 -2.958 0.058 0.049 RESID 36 (I): 8.035 1.154 -1.215 -4.193 2.482 1.710 RESID 37 (L): 9.087 0.928 -1.430 -0.269 2.917 1.689 RESID 38 (V): -2.122 0.608 -2.318 -1.853 0.823 2.074 RESID 39 (D): 2.189 0.531 ----- -2.256 -1.914 0.553 RESID 40 (F): 0.256 ----- ----- ----- ----- 1.218 RESID 53 (P): ----- 1.037 ----- 1.457 1.006 ----- RESID 54 (Q): -10.752 -0.046 4.733 2.392 ----- -0.680 RESID 55 (L): ----- -0.516 2.257 1.297 -1.525 ----- RESID 56 (E): 0.833 -0.840 3.411 4.831 -0.018 -0.344 RESID 57 (K): -0.481 0.016 4.740 1.863 1.123 -0.744 RESID 58 (L): 0.821 0.008 1.657 2.021 0.192 -0.418 RESID 59 (A): -5.706 -0.705 2.540 3.186 -0.117 0.388 RESID 60 (Q): -5.684 -0.145 2.740 1.706 0.724 -0.760 RESID 61 (Q): ----- -0.202 0.555 0.554 -0.105 ----- RESID 62 (Y): -0.700 0.684 -2.604 -4.351 0.263 -0.821 RESID 63 (T): -0.951 0.159 -1.084 -0.724 0.798 -0.528 RESID 64 (E): -1.736 0.374 -1.581 -1.502 0.825 0.725 RESID 65 (N): -4.985 0.524 -4.762 -1.856 2.996 -0.286 RESID 66 (V): 1.657 1.592 -3.007 -4.203 4.929 -0.130 RESID 67 (K): 7.443 0.679 -4.981 -5.455 4.512 0.480 RESID 68 (I): 6.675 0.778 -5.376 -3.406 0.614 1.154 RESID 69 (Y): 4.721 1.458 ----- -5.071 4.810 1.562 RESID 73 (I): ----- ----- 3.631 1.471 ----- ----- RESID 74 (E): 2.500 -0.397 3.268 3.680 -3.342 0.788 RESID 75 (D): -11.085 ----- 1.632 2.460 -2.149 -1.972 RESID 76 (N): -0.487 -0.393 0.574 1.455 -0.958 -0.628 RESID 77 (Q): -0.045 0.035 3.883 2.090 -3.086 -0.243 RESID 78 (D): 5.202 -1.269 4.179 7.849 -4.503 1.809 RESID 79 (V): 3.667 -0.673 2.874 6.481 -0.890 0.209 RESID 80 (A): -9.852 -0.909 3.614 3.650 -1.980 1.032 RESID 81 (T): -1.286 -0.729 4.211 5.563 -3.068 0.203 RESID 82 (Q): -1.097 -0.384 0.629 0.573 -1.362 -0.750 RESID 83 (Y): -2.232 -0.228 -0.648 0.388 -1.086 -0.556 RESID 84 (G): 1.526 ----- 2.579 2.622 ----- -0.141 RESID 85 (V): -1.459 -0.459 ----- 1.407 -3.524 0.069 RESID 90 (T): ----- 1.177 -4.179 -1.137 4.873 ----- RESID 91 (I): 10.654 1.482 -0.967 -2.702 1.725 1.901 RESID 92 (L): 6.644 1.211 -0.143 -1.754 ----- 1.374 RESID 93 (M): -0.744 1.335 -0.801 0.942 -0.544 -0.001 RESID 94 (F): 0.436 1.083 -1.718 -1.951 4.749 1.835 RESID 95 (K): -3.387 ----- -0.599 -0.550 4.722 0.215 RESID 96 (N): 18.956 0.241 2.347 3.293 -1.189 2.456 RESID 97 (G): ----- ----- 0.026 0.759 ----- ----- RESID 98 (K): -0.925 0.347 0.452 -1.159 -1.859 -0.119 RESID 99 (K): 0.931 -1.580 1.332 1.808 -3.341 0.141 RESID 100 (L): 2.983 -0.131 2.381 1.770 -1.946 0.580 RESID 101 (S): -7.932 -0.571 -1.045 -0.455 0.288 -1.310 RESID 102 (Q): -4.005 -0.369 -1.036 1.227 -0.896 -0.925 RESID 103 (V): 3.048 -0.020 -0.868 -0.921 0.429 0.176 RESID 104 (I): 0.751 ----- 0.370 -1.093 1.815 0.288 RESID 105 (G): 13.948 ----- -0.902 -1.345 ----- 0.229 RESID 106 (A): -2.251 -0.349 0.136 -0.111 -3.552 0.643 RESID 107 (D): -1.711 -0.710 0.306 -1.084 -1.429 -1.058 RESID 108 (I): 2.574 -0.333 1.229 -0.294 -0.678 -0.073 RESID 109 (S): 6.607 -0.386 5.207 3.660 -2.926 0.870 RESID 110 (K): 2.404 -0.531 ----- 3.116 -2.368 -0.955 RESID 111 (I): -5.821 -0.274 2.845 0.616 -1.957 -0.361 RESID 112 (I): -7.040 -0.762 1.995 5.365 0.109 -0.088 RESID 113 (S): -9.415 -0.126 4.564 4.349 ----- -0.630 RESID 114 (E): -1.366 -0.513 5.248 2.232 -3.286 -0.577 RESID 115 (I): -3.786 -0.949 3.336 4.401 -3.285 0.382 RESID 116 (N): -7.858 -0.057 1.989 0.411 -1.324 -0.672 RESID 117 (N): -1.632 0.186 -1.279 -2.022 1.316 -0.648 RESID 118 (N): -5.834 0.327 -3.013 -0.816 3.444 0.077 RESID 119 (I): -1.033 0.586 -3.058 -2.416 1.724 -0.521 RESID 120 (N): 10.676 -0.003 ----- -1.275 2.280 -0.107 DATA CS_STAT_INFO N RMS: 5.294 ppm Count: 92 Average Difference: 0.028 +/- 5.323 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 92 Average Difference: -0.001 +/- 0.653 ppm DATA CS_STAT_INFO C RMS: 2.517 ppm Count: 89 Average Difference: -0.563 +/- 2.467 ppm DATA CS_STAT_INFO CA RMS: 2.883 ppm Count: 99 Average Difference: -0.615 +/- 2.831 ppm DATA CS_STAT_INFO CB RMS: 2.224 ppm Count: 85 Average Difference: 0.230 +/- 2.225 ppm DATA CS_STAT_INFO HN RMS: 0.856 ppm Count: 91 Average Difference: -0.110 +/- 0.853 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 112.180 -2.280 RESID 2 (G): C 174.400 174.400 172.436 1.964 RESID 2 (G): CA 45.600 45.600 44.880 0.720 RESID 2 (G): H 8.480 8.480 8.448 0.032 RESID 3 (T): N 113.700 113.700 114.653 -0.953 RESID 3 (T): C 174.900 174.900 172.635 2.265 RESID 3 (T): CA 62.400 62.400 61.997 0.403 RESID 3 (T): CB 70.000 70.000 70.125 -0.125 RESID 3 (T): H 8.090 8.090 9.027 -0.937 RESID 4 (L): N 124.100 124.100 122.300 1.800 RESID 4 (L): C 177.600 177.600 175.265 2.335 RESID 4 (L): CA 55.700 55.700 54.591 1.109 RESID 4 (L): CB 42.300 42.300 43.456 -1.156 RESID 4 (L): H 8.400 8.400 8.651 -0.251 RESID 5 (E): N 121.600 121.600 119.355 2.245 RESID 5 (E): C 176.500 176.500 175.242 1.258 RESID 5 (E): CA 57.000 57.000 55.265 1.735 RESID 5 (E): CB 29.900 29.900 31.686 -1.786 RESID 5 (E): H 8.430 8.430 8.471 -0.041 RESID 6 (A): N 124.500 124.500 123.528 0.972 RESID 6 (A): C 177.900 177.900 176.149 1.751 RESID 6 (A): CA 52.900 52.900 51.634 1.266 RESID 6 (A): CB 19.200 19.200 19.361 -0.161 RESID 6 (A): H 8.330 8.330 8.571 -0.241 RESID 7 (Q): N 119.200 119.200 126.249 -7.049 RESID 7 (Q): C 176.400 176.400 174.276 2.124 RESID 7 (Q): CA 56.000 56.000 56.227 -0.227 RESID 7 (Q): CB 29.200 29.200 31.645 -2.445 RESID 7 (Q): H 8.400 8.400 8.937 -0.536 RESID 8 (T): N 115.100 115.100 115.809 -0.709 RESID 8 (T): C 174.500 174.500 173.150 1.350 RESID 8 (T): CA 62.300 62.300 61.391 0.909 RESID 8 (T): CB 70.000 70.000 70.294 -0.295 RESID 8 (T): H 8.210 8.210 8.207 0.003 RESID 9 (Q): N 122.300 122.300 119.702 2.598 RESID 9 (Q): C 176.100 176.100 175.028 1.072 RESID 9 (Q): CA 55.900 55.900 55.135 0.765 RESID 9 (Q): CB 29.500 29.500 30.180 -0.680 RESID 9 (Q): H 8.470 8.470 8.433 0.037 RESID 10 (G): N 110.300 110.300 105.796 4.504 RESID 10 (G): CA 44.400 44.400 44.576 -0.176 RESID 10 (G): H 8.360 8.360 8.252 0.108 RESID 11 (P): HA 4.440 4.440 4.585 -0.145 RESID 11 (P): C 177.800 177.800 177.182 0.618 RESID 11 (P): CA 63.300 63.300 62.104 1.196 RESID 11 (P): CB 32.000 32.000 33.224 -1.224 RESID 12 (G): N 109.600 109.600 115.345 -5.745 RESID 12 (G): CA 44.900 44.900 46.444 -1.544 RESID 12 (G): H 8.600 8.600 8.663 -0.063 RESID 13 (S): N 114.700 114.700 113.038 1.662 RESID 13 (S): HA 4.510 4.510 4.889 -0.379 RESID 13 (S): C 175.300 175.300 174.212 1.088 RESID 13 (S): CA 57.800 57.800 58.243 -0.443 RESID 13 (S): CB 62.300 62.300 64.983 -2.683 RESID 13 (S): H 8.130 8.130 8.177 -0.047 RESID 14 (M): N 124.300 124.300 120.334 3.966 RESID 14 (M): HA 4.470 4.470 4.315 0.155 RESID 14 (M): CA 55.700 55.700 56.136 -0.436 RESID 14 (M): CB 32.700 32.700 31.196 1.504 RESID 14 (M): H 9.430 9.430 8.257 1.173 RESID 15 (I): N 122.600 122.600 118.230 4.370 RESID 15 (I): HA 4.010 4.010 4.796 -0.786 RESID 15 (I): C 175.300 175.300 176.128 -0.828 RESID 15 (I): CA 60.700 60.700 61.154 -0.454 RESID 15 (I): CB 37.500 37.500 38.717 -1.217 RESID 15 (I): H 8.520 8.520 8.200 0.320 RESID 16 (E): N 129.300 129.300 120.742 8.558 RESID 16 (E): HA 4.370 4.370 4.377 -0.007 RESID 16 (E): C 175.500 175.500 175.891 -0.391 RESID 16 (E): CA 56.100 56.100 57.271 -1.171 RESID 16 (E): CB 31.400 31.400 30.390 1.010 RESID 16 (E): H 8.220 8.220 8.633 -0.413 RESID 17 (Q): N 124.500 124.500 118.871 5.629 RESID 17 (Q): HA 5.120 5.120 4.486 0.634 RESID 17 (Q): C 176.000 176.000 173.967 2.033 RESID 17 (Q): CA 55.200 55.200 55.768 -0.568 RESID 17 (Q): CB 30.400 30.400 31.324 -0.924 RESID 17 (Q): H 8.810 8.810 8.016 0.794 RESID 18 (I): N 118.700 118.700 121.382 -2.682 RESID 18 (I): C 174.400 174.400 174.167 0.233 RESID 18 (I): CA 59.600 59.600 60.866 -1.266 RESID 18 (I): H 8.840 8.840 8.258 0.582 RESID 19 (G): C 174.800 174.800 173.755 1.045 RESID 19 (G): CA 43.100 43.100 44.183 -1.083 RESID 20 (D): N 119.100 119.100 116.007 3.093 RESID 20 (D): HA 4.590 4.590 4.845 -0.255 RESID 20 (D): C 179.900 179.900 174.662 5.238 RESID 20 (D): CA 58.000 58.000 53.933 4.067 RESID 20 (D): H 8.090 8.090 8.073 0.017 RESID 21 (S): N 112.000 112.000 120.678 -8.678 RESID 21 (S): HA 4.320 4.320 4.555 -0.235 RESID 21 (S): CA 60.700 60.700 59.072 1.629 RESID 21 (S): CB 62.500 62.500 64.315 -1.815 RESID 21 (S): H 8.750 8.750 8.866 -0.116 RESID 22 (E): N 119.000 119.000 121.200 -2.200 RESID 22 (E): HA 4.580 4.580 4.374 0.206 RESID 22 (E): C 176.000 176.000 176.322 -0.322 RESID 22 (E): CA 56.200 56.200 56.493 -0.293 RESID 22 (E): CB 31.600 31.600 30.886 0.714 RESID 22 (E): H 7.660 7.660 8.290 -0.630 RESID 23 (F): N 120.900 120.900 120.070 0.830 RESID 23 (F): HA 3.570 3.570 4.537 -0.967 RESID 23 (F): C 176.500 176.500 174.788 1.712 RESID 23 (F): CA 63.100 63.100 58.281 4.819 RESID 23 (F): CB 40.700 40.700 38.852 1.848 RESID 23 (F): H 7.490 7.490 8.112 -0.622 RESID 24 (D): N 118.500 118.500 125.621 -7.121 RESID 24 (D): HA 4.630 4.630 4.986 -0.356 RESID 24 (D): C 178.400 178.400 174.764 3.636 RESID 24 (D): CA 56.700 56.700 51.967 4.733 RESID 24 (D): CB 40.200 40.200 43.961 -3.761 RESID 24 (D): H 8.900 8.900 8.821 0.079 RESID 25 (N): N 117.200 117.200 118.612 -1.412 RESID 25 (N): HA 4.200 4.200 5.004 -0.804 RESID 25 (N): C 176.400 176.400 175.110 1.290 RESID 25 (N): CA 56.000 56.000 52.891 3.109 RESID 25 (N): CB 39.000 39.000 39.506 -0.506 RESID 26 (K): N 112.800 112.800 116.979 -4.179 RESID 26 (K): HA 4.000 4.000 4.806 -0.806 RESID 26 (K): C 175.500 175.500 175.084 0.416 RESID 26 (K): CA 56.300 56.300 54.303 1.996 RESID 26 (K): CB 33.000 33.000 35.108 -2.108 RESID 26 (K): H 7.730 7.730 8.851 -1.121 RESID 27 (V): N 114.500 114.500 116.337 -1.837 RESID 27 (V): HA 4.040 4.040 4.339 -0.299 RESID 27 (V): C 177.900 177.900 175.022 2.878 RESID 27 (V): CA 63.700 63.700 60.831 2.869 RESID 27 (V): H 7.680 7.680 7.976 -0.296 RESID 28 (T): N 110.000 110.000 113.607 -3.607 RESID 28 (T): HA 3.710 3.710 4.181 -0.471 RESID 28 (T): C 175.800 175.800 176.365 -0.565 RESID 28 (T): CA 65.200 65.200 64.427 0.773 RESID 28 (T): CB 68.100 68.100 68.799 -0.699 RESID 28 (T): H 7.010 7.010 8.624 -1.614 RESID 29 (S): N 113.600 113.600 113.101 0.499 RESID 29 (S): HA 4.480 4.480 4.371 0.109 RESID 29 (S): C 174.200 174.200 175.168 -0.968 RESID 29 (S): CA 58.500 58.500 60.488 -1.988 RESID 29 (S): CB 63.300 63.300 63.415 -0.115 RESID 29 (S): H 8.350 8.350 8.083 0.267 RESID 30 (C): N 120.000 120.000 118.329 1.671 RESID 30 (C): HA 4.120 4.120 4.523 -0.403 RESID 30 (C): C 174.200 174.200 175.814 -1.614 RESID 30 (C): CA 69.700 69.700 59.062 10.638 RESID 30 (C): CB 27.800 27.800 26.904 0.896 RESID 30 (C): H 6.810 6.810 8.160 -1.350 RESID 31 (N): N 124.300 124.300 120.760 3.540 RESID 31 (N): HA 5.110 5.110 4.223 0.887 RESID 31 (N): C 174.900 174.900 175.969 -1.069 RESID 31 (N): CA 52.400 52.400 56.687 -4.287 RESID 31 (N): CB 38.500 38.500 38.344 0.156 RESID 31 (N): H 8.760 8.760 8.087 0.673 RESID 32 (D): N 119.000 119.000 116.636 2.364 RESID 32 (D): HA 4.560 4.560 3.843 0.717 RESID 32 (D): C 176.600 176.600 178.834 -2.234 RESID 32 (D): CA 53.500 53.500 56.556 -3.056 RESID 32 (D): CB 42.000 42.000 39.497 2.503 RESID 32 (D): H 7.720 7.720 8.672 -0.952 RESID 33 (N): N 115.400 115.400 118.560 -3.160 RESID 33 (N): HA 4.170 4.170 4.434 -0.264 RESID 33 (N): C 173.700 173.700 176.443 -2.743 RESID 33 (N): CA 54.300 54.300 55.642 -1.342 RESID 33 (N): CB 37.800 37.800 38.679 -0.879 RESID 33 (N): H 9.750 9.750 8.193 1.557 RESID 34 (I): N 120.700 120.700 115.323 5.377 RESID 34 (I): HA 4.020 4.020 4.301 -0.281 RESID 34 (I): C 175.500 175.500 176.891 -1.391 RESID 34 (I): CA 59.400 59.400 62.237 -2.837 RESID 34 (I): CB 37.500 37.500 39.666 -2.166 RESID 34 (I): H 7.850 7.850 7.650 0.200 RESID 35 (L): N 128.400 128.400 121.356 7.044 RESID 35 (L): HA 4.670 4.670 4.203 0.467 RESID 35 (L): C 173.700 173.700 177.851 -4.151 RESID 35 (L): CA 54.900 54.900 57.688 -2.788 RESID 35 (L): CB 42.400 42.400 41.966 0.434 RESID 35 (L): H 8.100 8.100 8.110 -0.010 RESID 36 (I): N 128.800 128.800 120.074 8.726 RESID 36 (I): HA 5.050 5.050 3.910 1.140 RESID 36 (I): C 175.800 175.800 177.773 -1.973 RESID 36 (I): CA 59.800 59.800 64.129 -4.329 RESID 36 (I): CB 39.900 39.900 37.288 2.612 RESID 36 (I): H 9.320 9.320 7.566 1.754 RESID 37 (L): N 129.600 129.600 120.922 8.678 RESID 37 (L): HA 5.270 5.270 4.224 1.046 RESID 37 (L): C 175.500 175.500 176.625 -1.125 RESID 37 (L): CA 54.000 54.000 55.979 -1.979 RESID 37 (L): CB 44.800 44.800 42.119 2.681 RESID 37 (L): H 9.400 9.400 7.562 1.838 RESID 38 (V): N 120.100 120.100 123.480 -3.380 RESID 38 (V): HA 4.590 4.590 3.903 0.687 RESID 38 (V): C 174.000 174.000 175.635 -1.635 RESID 38 (V): CA 61.100 61.100 63.990 -2.890 RESID 38 (V): CB 33.500 33.500 31.449 2.051 RESID 38 (V): H 9.440 9.440 7.434 2.006 RESID 39 (D): N 125.600 125.600 126.354 -0.754 RESID 39 (D): HA 5.170 5.170 4.756 0.414 RESID 39 (D): CA 51.900 51.900 54.417 -2.517 RESID 39 (D): CB 38.800 38.800 41.341 -2.541 RESID 39 (D): H 9.240 9.240 8.548 0.692 RESID 40 (F): N 119.600 119.600 119.030 0.570 RESID 40 (F): H 8.860 8.860 7.926 0.934 RESID 53 (P): HA 4.410 4.410 4.239 0.172 RESID 53 (P): CA 65.500 65.500 63.676 1.824 RESID 53 (P): CB 30.800 30.800 31.987 -1.187 RESID 54 (Q): N 115.300 115.300 119.217 -3.917 RESID 54 (Q): HA 4.200 4.200 4.676 -0.476 RESID 54 (Q): C 179.400 179.400 173.418 5.982 RESID 54 (Q): CA 58.000 58.000 55.088 2.912 RESID 54 (Q): H 7.080 7.080 7.760 -0.680 RESID 55 (L): HA 3.990 3.990 4.522 -0.532 RESID 55 (L): C 178.700 178.700 177.207 1.493 RESID 55 (L): CA 57.300 57.300 54.891 2.409 RESID 55 (L): CB 41.300 41.300 42.354 -1.054 RESID 56 (E): N 118.900 118.900 119.414 -0.514 RESID 56 (E): HA 3.840 3.840 4.221 -0.381 RESID 56 (E): C 179.100 179.100 176.242 2.858 RESID 56 (E): CA 59.500 59.500 56.424 3.076 RESID 56 (E): CB 29.000 29.000 31.285 -2.285 RESID 56 (E): H 8.150 8.150 8.056 0.094 RESID 57 (K): N 117.000 117.000 120.965 -3.965 RESID 57 (K): HA 4.070 4.070 4.244 -0.174 RESID 57 (K): C 179.800 179.800 176.107 3.693 RESID 57 (K): CA 59.000 59.000 56.054 2.946 RESID 57 (K): CB 31.900 31.900 32.359 -0.459 RESID 57 (K): H 7.160 7.160 8.330 -1.170 RESID 58 (L): N 119.900 119.900 123.351 -3.451 RESID 58 (L): HA 4.200 4.200 3.831 0.369 RESID 58 (L): C 178.700 178.700 177.049 1.651 RESID 58 (L): CA 57.700 57.700 55.609 2.091 RESID 58 (L): CB 41.700 41.700 41.830 -0.130 RESID 58 (L): H 7.650 7.650 7.433 0.217 RESID 59 (A): N 120.700 120.700 122.796 -2.096 RESID 59 (A): HA 3.860 3.860 4.263 -0.403 RESID 59 (A): C 180.000 180.000 175.946 4.054 RESID 59 (A): CA 54.600 54.600 53.478 1.122 RESID 59 (A): CB 18.000 18.000 19.127 -1.127 RESID 59 (A): H 8.440 8.440 7.883 0.557 RESID 60 (Q): N 113.100 113.100 117.223 -4.123 RESID 60 (Q): HA 4.060 4.060 4.754 -0.694 RESID 60 (Q): C 177.800 177.800 173.980 3.820 RESID 60 (Q): CA 57.500 57.500 54.028 3.472 RESID 60 (Q): CB 28.800 28.800 28.179 0.621 RESID 60 (Q): H 7.340 7.340 8.490 -1.150 RESID 61 (Q): HA 4.030 4.030 4.293 -0.263 RESID 61 (Q): C 177.300 177.300 176.401 0.899 RESID 61 (Q): CA 57.800 57.800 56.846 0.954 RESID 61 (Q): CB 29.000 29.000 29.176 -0.176 RESID 62 (Y): N 117.300 117.300 118.928 -1.628 RESID 62 (Y): HA 4.980 4.980 4.278 0.702 RESID 62 (Y): C 175.800 175.800 178.132 -2.332 RESID 62 (Y): CA 57.100 57.100 61.887 -4.787 RESID 62 (Y): CB 37.900 37.900 37.342 0.558 RESID 62 (Y): H 7.950 7.950 8.843 -0.893 RESID 63 (T): N 111.900 111.900 110.538 1.362 RESID 63 (T): HA 4.190 4.190 4.095 0.095 RESID 63 (T): C 175.700 175.700 176.652 -0.952 RESID 63 (T): CA 64.600 64.600 65.954 -1.354 RESID 63 (T): CB 69.200 69.200 67.765 1.435 RESID 63 (T): H 7.110 7.110 7.505 -0.395 RESID 64 (E): N 117.500 117.500 119.811 -2.311 RESID 64 (E): HA 4.300 4.300 3.984 0.316 RESID 64 (E): C 177.400 177.400 179.134 -1.734 RESID 64 (E): CA 58.000 58.000 59.526 -1.526 RESID 64 (E): CB 30.100 30.100 29.060 1.040 RESID 64 (E): H 8.610 8.610 7.735 0.875 RESID 65 (N): N 113.300 113.300 118.275 -4.975 RESID 65 (N): HA 4.990 4.990 4.469 0.521 RESID 65 (N): C 173.600 173.600 178.191 -4.591 RESID 65 (N): CA 54.000 54.000 56.133 -2.134 RESID 65 (N): CB 41.100 41.100 38.543 2.557 RESID 65 (N): H 8.050 8.050 8.144 -0.094 RESID 66 (V): N 119.200 119.200 118.033 1.167 RESID 66 (V): HA 5.540 5.540 3.789 1.751 RESID 66 (V): C 174.900 174.900 178.123 -3.223 RESID 66 (V): CA 59.900 59.900 64.430 -4.530 RESID 66 (V): CB 35.700 35.700 30.395 5.305 RESID 66 (V): H 7.890 7.890 8.315 -0.425 RESID 67 (K): N 127.600 127.600 119.059 8.541 RESID 67 (K): HA 4.560 4.560 3.854 0.706 RESID 67 (K): C 173.600 173.600 178.421 -4.821 RESID 67 (K): CA 54.100 54.100 59.624 -5.524 RESID 67 (K): CB 36.200 36.200 31.643 4.557 RESID 67 (K): H 8.700 8.700 8.123 0.577 RESID 68 (I): N 123.200 123.200 116.527 6.673 RESID 68 (I): HA 4.580 4.580 3.837 0.743 RESID 68 (I): C 173.900 173.900 179.465 -5.565 RESID 68 (I): CA 60.500 60.500 63.649 -3.149 RESID 68 (I): CB 38.500 38.500 37.962 0.538 RESID 68 (I): H 8.770 8.770 7.671 1.099 RESID 69 (Y): N 124.400 124.400 119.913 4.487 RESID 69 (Y): HA 5.660 5.660 4.094 1.566 RESID 69 (Y): CA 55.600 55.600 60.704 -5.104 RESID 69 (Y): CB 43.400 43.400 38.740 4.660 RESID 69 (Y): H 9.060 9.060 7.567 1.493 RESID 73 (I): C 177.400 177.400 173.836 3.564 RESID 73 (I): CA 62.600 62.600 61.191 1.409 RESID 74 (E): N 121.800 121.800 119.762 2.038 RESID 74 (E): HA 4.280 4.280 4.855 -0.575 RESID 74 (E): C 177.800 177.800 174.547 3.253 RESID 74 (E): CA 58.900 58.900 55.243 3.657 RESID 74 (E): CB 29.700 29.700 33.664 -3.964 RESID 74 (E): H 8.560 8.560 7.913 0.647 RESID 75 (D): N 114.200 114.200 124.282 -10.082 RESID 75 (D): C 175.800 175.800 174.082 1.718 RESID 75 (D): CA 54.000 54.000 51.984 2.016 RESID 75 (D): CB 42.800 42.800 45.696 -2.896 RESID 75 (D): H 6.840 6.840 8.924 -2.084 RESID 76 (N): N 118.400 118.400 117.474 0.926 RESID 76 (N): HA 5.020 5.020 5.265 -0.245 RESID 76 (N): C 174.000 174.000 173.264 0.736 RESID 76 (N): CA 53.700 53.700 52.488 1.212 RESID 76 (N): CB 41.600 41.600 41.440 0.161 RESID 76 (N): H 7.600 7.600 8.160 -0.560 RESID 77 (Q): N 122.000 122.000 124.104 -2.104 RESID 77 (Q): HA 4.740 4.740 4.948 -0.208 RESID 77 (Q): C 177.800 177.800 174.273 3.527 RESID 77 (Q): CA 56.400 56.400 53.788 2.612 RESID 77 (Q): CB 30.600 30.600 33.407 -2.807 RESID 77 (Q): H 9.040 9.040 8.984 0.056 RESID 78 (D): N 125.900 125.900 117.325 8.575 RESID 78 (D): HA 4.410 4.410 5.375 -0.965 RESID 78 (D): C 178.900 178.900 175.020 3.880 RESID 78 (D): CA 58.700 58.700 51.653 7.047 RESID 78 (D): CB 40.000 40.000 44.952 -4.952 RESID 78 (D): H 10.210 10.210 8.916 1.294 RESID 79 (V): N 123.800 123.800 117.157 6.643 RESID 79 (V): HA 3.490 3.490 4.555 -1.065 RESID 79 (V): C 178.400 178.400 176.602 1.798 RESID 79 (V): CA 66.500 66.500 60.595 5.905 RESID 79 (V): CB 30.500 30.500 34.337 -3.837 RESID 79 (V): H 8.130 8.130 8.507 -0.377 RESID 80 (A): N 121.800 121.800 127.823 -6.023 RESID 80 (A): HA 3.510 3.510 4.038 -0.528 RESID 80 (A): C 179.600 179.600 177.653 1.947 RESID 80 (A): CA 54.900 54.900 54.007 0.893 RESID 80 (A): CB 17.300 17.300 19.354 -2.054 RESID 80 (A): H 9.250 9.250 8.118 1.132 RESID 81 (T): N 113.200 113.200 114.373 -1.173 RESID 81 (T): HA 3.960 3.960 4.435 -0.475 RESID 81 (T): C 177.700 177.700 174.414 3.286 RESID 81 (T): CA 66.400 66.400 60.662 5.738 RESID 81 (T): CB 68.500 68.500 69.033 -0.533 RESID 81 (T): H 7.990 7.990 8.057 -0.067 RESID 82 (Q): N 123.800 123.800 121.623 2.177 RESID 82 (Q): HA 3.850 3.850 4.277 -0.427 RESID 82 (Q): C 177.900 177.900 176.208 1.692 RESID 82 (Q): CA 58.900 58.900 57.557 1.343 RESID 82 (Q): CB 28.000 28.000 29.378 -1.378 RESID 82 (Q): H 8.170 8.170 8.481 -0.311 RESID 83 (Y): N 112.900 112.900 119.066 -6.166 RESID 83 (Y): HA 4.430 4.430 4.599 -0.169 RESID 83 (Y): C 175.300 175.300 175.745 -0.445 RESID 83 (Y): CA 59.000 59.000 58.957 0.043 RESID 83 (Y): CB 38.500 38.500 39.034 -0.534 RESID 83 (Y): H 7.780 7.780 8.462 -0.682 RESID 84 (G): N 110.200 110.200 108.655 1.545 RESID 84 (G): C 175.300 175.300 173.639 1.661 RESID 84 (G): CA 47.100 47.100 45.523 1.577 RESID 84 (G): H 7.670 7.670 8.272 -0.602 RESID 85 (V): N 121.300 121.300 120.827 0.473 RESID 85 (V): HA 3.870 3.870 4.300 -0.430 RESID 85 (V): CA 63.000 63.000 61.209 1.792 RESID 85 (V): CB 30.500 30.500 34.771 -4.271 RESID 85 (V): H 8.500 8.500 7.962 0.538 RESID 90 (T): HA 5.170 5.170 3.999 1.171 RESID 90 (T): C 172.300 172.300 176.454 -4.154 RESID 90 (T): CA 63.500 63.500 64.450 -0.950 RESID 90 (T): CB 73.300 73.300 68.350 4.950 RESID 91 (I): N 126.600 126.600 115.881 10.719 RESID 91 (I): HA 5.590 5.590 4.044 1.546 RESID 91 (I): C 175.900 175.900 176.630 -0.730 RESID 91 (I): CA 58.400 58.400 61.245 -2.845 RESID 91 (I): CB 40.000 40.000 38.060 1.940 RESID 91 (I): H 9.340 9.340 7.433 1.907 RESID 92 (L): N 125.700 125.700 119.048 6.652 RESID 92 (L): HA 5.120 5.120 3.729 1.391 RESID 92 (L): C 176.100 176.100 175.928 0.172 RESID 92 (L): CA 53.100 53.100 54.636 -1.536 RESID 92 (L): H 9.120 9.120 7.516 1.604 RESID 93 (M): N 117.700 117.700 120.922 -3.222 RESID 93 (M): HA 5.860 5.860 4.394 1.466 RESID 93 (M): C 174.400 174.400 175.890 -1.490 RESID 93 (M): CA 54.400 54.400 54.419 -0.019 RESID 93 (M): CB 34.100 34.100 33.385 0.715 RESID 93 (M): H 8.080 8.080 7.770 0.310 RESID 94 (F): N 123.300 123.300 126.840 -3.540 RESID 94 (F): HA 5.570 5.570 4.166 1.404 RESID 94 (F): C 174.800 174.800 175.929 -1.129 RESID 94 (F): CA 55.900 55.900 57.038 -1.138 RESID 94 (F): CB 44.800 44.800 39.900 4.900 RESID 94 (F): H 9.990 9.990 8.126 1.864 RESID 95 (K): N 117.100 117.100 119.137 -2.037 RESID 95 (K): C 176.500 176.500 177.026 -0.526 RESID 95 (K): CA 57.500 57.500 57.867 -0.367 RESID 95 (K): CB 37.200 37.200 32.791 4.410 RESID 95 (K): H 8.630 8.630 7.890 0.740 RESID 96 (N): N 130.400 130.400 111.277 19.123 RESID 96 (N): HA 4.820 4.820 4.593 0.227 RESID 96 (N): C 175.900 175.900 173.471 2.429 RESID 96 (N): CA 54.500 54.500 51.307 3.193 RESID 96 (N): CB 36.900 36.900 38.045 -1.145 RESID 96 (N): H 10.190 10.190 7.712 2.478 RESID 97 (G): C 173.700 173.700 173.895 -0.195 RESID 97 (G): CA 46.000 46.000 44.919 1.081 RESID 98 (K): N 120.300 120.300 122.253 -1.953 RESID 98 (K): HA 4.740 4.740 4.527 0.213 RESID 98 (K): C 175.500 175.500 175.090 0.410 RESID 98 (K): CA 54.700 54.700 56.113 -1.413 RESID 98 (K): CB 34.200 34.200 36.126 -1.926 RESID 98 (K): H 7.840 7.840 8.019 -0.179 RESID 99 (K): N 124.900 124.900 124.105 0.795 RESID 99 (K): HA 3.610 3.610 5.180 -1.570 RESID 99 (K): C 176.300 176.300 175.072 1.228 RESID 99 (K): CA 56.600 56.600 54.730 1.869 RESID 99 (K): CB 31.500 31.500 35.657 -4.157 RESID 99 (K): H 8.880 8.880 9.073 -0.193 RESID 100 (L): N 128.800 128.800 124.039 4.761 RESID 100 (L): HA 4.440 4.440 4.636 -0.196 RESID 100 (L): C 177.400 177.400 175.398 2.002 RESID 100 (L): CA 55.300 55.300 53.566 1.734 RESID 100 (L): CB 44.100 44.100 45.885 -1.784 RESID 100 (L): H 9.320 9.320 8.533 0.787 RESID 101 (S): N 109.000 109.000 116.370 -7.370 RESID 101 (S): HA 4.550 4.550 5.068 -0.518 RESID 101 (S): C 172.400 172.400 173.132 -0.732 RESID 101 (S): CA 57.200 57.200 57.413 -0.213 RESID 101 (S): CB 64.400 64.400 63.869 0.531 RESID 101 (S): H 7.260 7.260 8.727 -1.467 RESID 102 (Q): N 119.900 119.900 123.634 -3.734 RESID 102 (Q): HA 5.220 5.220 5.502 -0.282 RESID 102 (Q): C 173.800 173.800 175.033 -1.233 RESID 102 (Q): CA 54.400 54.400 53.670 0.730 RESID 102 (Q): CB 31.800 31.800 31.855 -0.055 RESID 102 (Q): H 8.230 8.230 9.041 -0.811 RESID 103 (V): N 123.800 123.800 121.923 1.877 RESID 103 (V): HA 4.330 4.330 4.481 -0.151 RESID 103 (V): C 174.600 174.600 175.598 -0.998 RESID 103 (V): CA 61.700 61.700 62.036 -0.336 RESID 103 (V): CB 34.600 34.600 35.077 -0.477 RESID 103 (V): H 9.310 9.310 8.895 0.415 RESID 104 (I): N 129.400 129.400 127.943 1.457 RESID 104 (I): C 176.400 176.400 175.738 0.662 RESID 104 (I): CA 61.500 61.500 62.726 -1.226 RESID 104 (I): CB 38.700 38.700 37.359 1.341 RESID 104 (I): H 8.970 8.970 9.084 -0.114 RESID 105 (G): N 115.400 115.400 102.691 12.709 RESID 105 (G): C 172.700 172.700 173.674 -0.974 RESID 105 (G): CA 43.700 43.700 45.053 -1.353 RESID 105 (G): H 8.500 8.500 8.627 -0.127 RESID 106 (A): N 120.200 120.200 121.375 -1.175 RESID 106 (A): HA 4.380 4.380 4.677 -0.297 RESID 106 (A): C 176.300 176.300 176.170 0.130 RESID 106 (A): CA 50.500 50.500 50.482 0.018 RESID 106 (A): CB 18.400 18.400 22.829 -4.429 RESID 106 (A): H 8.360 8.360 7.865 0.495 RESID 107 (D): N 121.100 121.100 122.411 -1.311 RESID 107 (D): HA 4.770 4.770 5.179 -0.409 RESID 107 (D): C 176.600 176.600 175.512 1.088 RESID 107 (D): CA 52.600 52.600 54.104 -1.504 RESID 107 (D): CB 40.600 40.600 41.561 -0.961 RESID 107 (D): H 7.610 7.610 8.670 -1.060 RESID 108 (I): N 125.700 125.700 122.797 2.903 RESID 108 (I): HA 4.010 4.010 4.375 -0.365 RESID 108 (I): C 176.400 176.400 175.569 0.831 RESID 108 (I): CA 60.700 60.700 61.362 -0.662 RESID 108 (I): CB 38.300 38.300 38.760 -0.460 RESID 108 (I): H 8.550 8.550 8.488 0.062 RESID 109 (S): N 117.700 117.700 110.934 6.766 RESID 109 (S): HA 4.180 4.180 4.631 -0.451 RESID 109 (S): C 177.300 177.300 171.924 5.376 RESID 109 (S): CA 61.700 61.700 57.999 3.701 RESID 109 (S): CB 62.100 62.100 65.858 -3.757 RESID 109 (S): H 8.330 8.330 7.542 0.788 RESID 110 (K): N 123.200 123.200 120.347 2.853 RESID 110 (K): HA 4.220 4.220 4.765 -0.545 RESID 110 (K): CA 58.100 58.100 55.288 2.812 RESID 110 (K): CB 32.300 32.300 34.605 -2.305 RESID 110 (K): H 7.480 7.480 8.495 -1.015 RESID 111 (I): N 119.300 119.300 124.369 -5.069 RESID 111 (I): HA 4.030 4.030 4.322 -0.292 RESID 111 (I): C 177.200 177.200 175.070 2.130 RESID 111 (I): CA 61.100 61.100 60.371 0.729 RESID 111 (I): CB 37.800 37.800 39.685 -1.885 RESID 111 (I): H 7.640 7.640 8.445 -0.805 RESID 112 (I): N 118.700 118.700 125.743 -7.043 RESID 112 (I): HA 3.430 3.430 4.294 -0.864 RESID 112 (I): C 177.700 177.700 175.839 1.861 RESID 112 (I): CA 66.100 66.100 60.755 5.345 RESID 112 (I): CB 38.500 38.500 39.066 -0.567 RESID 112 (I): H 8.410 8.410 8.499 -0.089 RESID 113 (S): N 113.800 113.800 122.015 -8.215 RESID 113 (S): HA 4.200 4.200 4.331 -0.131 RESID 113 (S): C 177.200 177.200 172.731 4.469 RESID 113 (S): CA 62.000 62.000 57.736 4.264 RESID 113 (S): H 7.920 7.920 8.462 -0.542 RESID 114 (E): N 119.400 119.400 121.360 -1.960 RESID 114 (E): HA 4.150 4.150 4.755 -0.605 RESID 114 (E): C 179.900 179.900 174.787 5.113 RESID 114 (E): CA 58.500 58.500 56.054 2.446 RESID 114 (E): CB 27.300 27.300 30.629 -3.329 RESID 114 (E): H 8.010 8.010 8.612 -0.602 RESID 115 (I): N 121.700 121.700 122.178 -0.478 RESID 115 (I): HA 3.380 3.380 4.380 -1.000 RESID 115 (I): C 178.100 178.100 175.605 2.495 RESID 115 (I): CA 66.000 66.000 60.777 5.223 RESID 115 (I): CB 37.700 37.700 39.378 -1.678 RESID 115 (I): H 8.370 8.370 8.144 0.226 RESID 116 (N): N 116.100 116.100 124.733 -8.633 RESID 116 (N): HA 4.330 4.330 4.353 -0.023 RESID 116 (N): C 177.900 177.900 176.024 1.876 RESID 116 (N): CA 55.900 55.900 55.394 0.506 RESID 116 (N): CB 37.600 37.600 38.969 -1.369 RESID 116 (N): H 8.230 8.230 8.837 -0.607 RESID 117 (N): N 115.400 115.400 115.724 -0.324 RESID 117 (N): HA 4.630 4.630 4.430 0.200 RESID 117 (N): C 176.200 176.200 177.352 -1.152 RESID 117 (N): CA 54.300 54.300 55.608 -1.308 RESID 117 (N): CB 39.100 39.100 37.904 1.196 RESID 117 (N): H 7.930 7.930 8.447 -0.517 RESID 118 (N): N 115.400 115.400 121.140 -5.740 RESID 118 (N): HA 5.010 5.010 4.644 0.366 RESID 118 (N): C 174.400 174.400 177.479 -3.079 RESID 118 (N): CA 54.200 54.200 55.174 -0.974 RESID 118 (N): CB 42.200 42.200 38.634 3.566 RESID 118 (N): H 7.710 7.710 7.637 0.073 RESID 119 (I): N 117.300 117.300 118.372 -1.072 RESID 119 (I): HA 4.320 4.320 3.737 0.583 RESID 119 (I): C 174.900 174.900 177.962 -3.062 RESID 119 (I): CA 62.200 62.200 64.617 -2.417 RESID 119 (I): CB 39.200 39.200 37.488 1.712 RESID 119 (I): H 7.520 7.520 8.062 -0.542 RESID 120 (N): N 124.900 124.900 114.534 10.366 RESID 120 (N): HA 4.510 4.510 4.567 -0.057 RESID 120 (N): CA 55.000 55.000 55.866 -0.866 RESID 120 (N): CB 40.200 40.200 37.758 2.442 RESID 120 (N): H 7.960 7.960 8.138 -0.178 N HA C CA CB H RESID 3 (T): -0.953 ----- 2.265 0.403 -0.125 -0.937 RESID 4 (L): 1.800 ----- 2.335 1.109 -1.156 -0.251 RESID 5 (E): 2.245 ----- 1.258 1.735 -1.786 -0.041 RESID 6 (A): 0.972 ----- 1.751 1.266 -0.161 -0.241 RESID 7 (Q): -7.049 ----- 2.124 -0.227 -2.445 -0.536 RESID 8 (T): -0.709 ----- 1.350 0.909 -0.295 0.003 RESID 9 (Q): 2.598 ----- 1.072 0.765 -0.680 0.037 RESID 10 (G): 4.504 ----- ----- -0.176 ----- 0.108 RESID 11 (P): ----- -0.145 0.618 1.196 -1.224 ----- RESID 12 (G): -5.745 ----- ----- -1.544 ----- -0.063 RESID 13 (S): 1.662 -0.379 1.088 -0.443 -2.683 -0.047 RESID 14 (M): 3.966 0.155 ----- -0.436 1.504 1.173 RESID 15 (I): 4.370 -0.786 -0.828 -0.454 -1.217 0.320 RESID 16 (E): 8.558 -0.007 -0.391 -1.171 1.010 -0.413 RESID 17 (Q): 5.629 0.634 2.033 -0.568 -0.924 0.794 RESID 18 (I): -2.682 ----- 0.233 -1.266 ----- 0.582 RESID 19 (G): ----- ----- 1.045 -1.083 ----- ----- RESID 20 (D): 3.093 -0.255 5.238 4.067 ----- 0.017 RESID 21 (S): -8.678 -0.235 ----- 1.629 -1.815 -0.116 RESID 22 (E): -2.200 0.206 -0.322 -0.293 0.714 -0.630 RESID 23 (F): 0.830 -0.967 1.712 4.819 1.848 -0.622 RESID 24 (D): -7.121 -0.356 3.636 4.733 -3.761 0.079 RESID 25 (N): -1.412 -0.804 1.290 3.109 -0.506 ----- RESID 26 (K): -4.179 -0.806 0.416 1.996 -2.108 -1.121 RESID 27 (V): -1.837 -0.299 2.878 2.869 ----- -0.296 RESID 28 (T): -3.607 -0.471 -0.565 0.773 -0.699 -1.614 RESID 29 (S): 0.499 0.109 -0.968 -1.988 -0.115 0.267 RESID 30 (C): 1.671 -0.403 -1.614 10.638 0.896 -1.350 RESID 31 (N): 3.540 0.887 -1.069 -4.287 0.156 0.673 RESID 32 (D): 2.364 0.717 -2.234 -3.056 2.503 -0.952 RESID 33 (N): -3.160 -0.264 -2.743 -1.342 -0.879 1.557 RESID 34 (I): 5.377 -0.281 -1.391 -2.837 -2.166 0.200 RESID 35 (L): 7.044 0.467 -4.151 -2.788 0.434 -0.010 RESID 36 (I): 8.726 1.140 -1.973 -4.329 2.612 1.754 RESID 37 (L): 8.678 1.046 -1.125 -1.979 2.681 1.838 RESID 38 (V): -3.380 0.687 -1.635 -2.890 2.051 2.006 RESID 39 (D): -0.754 0.414 ----- -2.517 -2.541 0.692 RESID 40 (F): 0.570 ----- ----- ----- ----- 0.934 RESID 53 (P): ----- 0.172 ----- 1.824 -1.187 ----- RESID 54 (Q): -3.917 -0.476 5.982 2.912 ----- -0.680 RESID 55 (L): ----- -0.532 1.493 2.409 -1.054 ----- RESID 56 (E): -0.514 -0.381 2.858 3.076 -2.285 0.094 RESID 57 (K): -3.965 -0.174 3.693 2.946 -0.459 -1.170 RESID 58 (L): -3.451 0.369 1.651 2.091 -0.130 0.217 RESID 59 (A): -2.096 -0.403 4.054 1.122 -1.127 0.557 RESID 60 (Q): -4.123 -0.694 3.820 3.472 0.621 -1.150 RESID 61 (Q): ----- -0.263 0.899 0.954 -0.176 ----- RESID 62 (Y): -1.628 0.702 -2.332 -4.787 0.558 -0.893 RESID 63 (T): 1.362 0.095 -0.952 -1.354 1.435 -0.395 RESID 64 (E): -2.311 0.316 -1.734 -1.526 1.040 0.875 RESID 65 (N): -4.975 0.521 -4.591 -2.134 2.557 -0.094 RESID 66 (V): 1.167 1.751 -3.223 -4.530 5.305 -0.425 RESID 67 (K): 8.541 0.706 -4.821 -5.524 4.557 0.577 RESID 68 (I): 6.673 0.743 -5.565 -3.149 0.538 1.099 RESID 69 (Y): 4.487 1.566 ----- -5.104 4.660 1.493 RESID 73 (I): ----- ----- 3.564 1.409 ----- ----- RESID 74 (E): 2.038 -0.575 3.253 3.657 -3.964 0.647 RESID 75 (D): -10.082 ----- 1.718 2.016 -2.896 -2.084 RESID 76 (N): 0.926 -0.245 0.736 1.212 0.161 -0.560 RESID 77 (Q): -2.104 -0.208 3.527 2.612 -2.807 0.056 RESID 78 (D): 8.575 -0.965 3.880 7.047 -4.952 1.294 RESID 79 (V): 6.643 -1.065 1.798 5.905 -3.837 -0.377 RESID 80 (A): -6.023 -0.528 1.947 0.893 -2.054 1.132 RESID 81 (T): -1.173 -0.475 3.286 5.738 -0.533 -0.067 RESID 82 (Q): 2.177 -0.427 1.692 1.343 -1.378 -0.311 RESID 83 (Y): -6.166 -0.169 -0.445 0.043 -0.534 -0.682 RESID 84 (G): 1.545 ----- 1.661 1.577 ----- -0.602 RESID 85 (V): 0.473 -0.430 ----- 1.792 -4.271 0.538 RESID 90 (T): ----- 1.171 -4.154 -0.950 4.950 ----- RESID 91 (I): 10.719 1.546 -0.730 -2.845 1.940 1.907 RESID 92 (L): 6.652 1.391 0.172 -1.536 ----- 1.604 RESID 93 (M): -3.222 1.466 -1.490 -0.019 0.715 0.310 RESID 94 (F): -3.540 1.404 -1.129 -1.138 4.900 1.864 RESID 95 (K): -2.037 ----- -0.526 -0.367 4.410 0.740 RESID 96 (N): 19.123 0.227 2.429 3.193 -1.145 2.478 RESID 97 (G): ----- ----- -0.195 1.081 ----- ----- RESID 98 (K): -1.953 0.213 0.410 -1.413 -1.926 -0.179 RESID 99 (K): 0.795 -1.570 1.228 1.869 -4.157 -0.193 RESID 100 (L): 4.761 -0.196 2.002 1.734 -1.784 0.787 RESID 101 (S): -7.370 -0.518 -0.732 -0.213 0.531 -1.467 RESID 102 (Q): -3.734 -0.282 -1.233 0.730 -0.055 -0.811 RESID 103 (V): 1.877 -0.151 -0.998 -0.336 -0.477 0.415 RESID 104 (I): 1.457 ----- 0.662 -1.226 1.341 -0.114 RESID 105 (G): 12.709 ----- -0.974 -1.353 ----- -0.127 RESID 106 (A): -1.175 -0.297 0.130 0.018 -4.429 0.495 RESID 107 (D): -1.311 -0.409 1.088 -1.504 -0.961 -1.060 RESID 108 (I): 2.903 -0.365 0.831 -0.662 -0.460 0.062 RESID 109 (S): 6.766 -0.451 5.376 3.701 -3.757 0.788 RESID 110 (K): 2.853 -0.545 ----- 2.812 -2.305 -1.015 RESID 111 (I): -5.069 -0.292 2.130 0.729 -1.885 -0.805 RESID 112 (I): -7.043 -0.864 1.861 5.345 -0.567 -0.089 RESID 113 (S): -8.215 -0.131 4.469 4.264 ----- -0.542 RESID 114 (E): -1.960 -0.605 5.113 2.446 -3.329 -0.602 RESID 115 (I): -0.478 -1.000 2.495 5.223 -1.678 0.226 RESID 116 (N): -8.633 -0.023 1.876 0.506 -1.369 -0.607 RESID 117 (N): -0.324 0.200 -1.152 -1.308 1.196 -0.517 RESID 118 (N): -5.740 0.366 -3.079 -0.974 3.566 0.073 RESID 119 (I): -1.072 0.583 -3.062 -2.417 1.712 -0.542 RESID 120 (N): 10.366 -0.057 ----- -0.866 2.442 -0.178 DATA CS_STAT_INFO N RMS: 5.232 ppm Count: 92 Average Difference: -0.360 +/- 5.248 ppm DATA CS_STAT_INFO HA RMS: 0.655 ppm Count: 92 Average Difference: 0.004 +/- 0.659 ppm DATA CS_STAT_INFO C RMS: 2.491 ppm Count: 89 Average Difference: -0.606 +/- 2.430 ppm DATA CS_STAT_INFO CA RMS: 2.810 ppm Count: 99 Average Difference: -0.500 +/- 2.779 ppm DATA CS_STAT_INFO CB RMS: 2.324 ppm Count: 85 Average Difference: 0.302 +/- 2.318 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 91 Average Difference: -0.064 +/- 0.882 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 111.662 -1.762 RESID 2 (G): C 174.400 174.400 173.272 1.128 RESID 2 (G): CA 45.600 45.600 45.438 0.162 RESID 2 (G): H 8.480 8.480 8.547 -0.067 RESID 3 (T): N 113.700 113.700 116.761 -3.061 RESID 3 (T): C 174.900 174.900 172.688 2.212 RESID 3 (T): CA 62.400 62.400 61.912 0.488 RESID 3 (T): CB 70.000 70.000 70.716 -0.716 RESID 3 (T): H 8.090 8.090 8.270 -0.180 RESID 4 (L): N 124.100 124.100 125.858 -1.758 RESID 4 (L): C 177.600 177.600 176.690 0.910 RESID 4 (L): CA 55.700 55.700 54.654 1.046 RESID 4 (L): CB 42.300 42.300 42.858 -0.558 RESID 4 (L): H 8.400 8.400 8.383 0.017 RESID 5 (E): N 121.600 121.600 123.700 -2.100 RESID 5 (E): C 176.500 176.500 175.620 0.880 RESID 5 (E): CA 57.000 57.000 55.999 1.001 RESID 5 (E): CB 29.900 29.900 30.147 -0.247 RESID 5 (E): H 8.430 8.430 8.953 -0.523 RESID 6 (A): N 124.500 124.500 124.731 -0.231 RESID 6 (A): C 177.900 177.900 176.139 1.761 RESID 6 (A): CA 52.900 52.900 51.564 1.336 RESID 6 (A): CB 19.200 19.200 20.848 -1.648 RESID 6 (A): H 8.330 8.330 8.610 -0.280 RESID 7 (Q): N 119.200 119.200 119.645 -0.445 RESID 7 (Q): C 176.400 176.400 174.532 1.868 RESID 7 (Q): CA 56.000 56.000 55.681 0.319 RESID 7 (Q): CB 29.200 29.200 30.680 -1.480 RESID 7 (Q): H 8.400 8.400 8.612 -0.212 RESID 8 (T): N 115.100 115.100 118.248 -3.148 RESID 8 (T): C 174.500 174.500 174.969 -0.469 RESID 8 (T): CA 62.300 62.300 62.658 -0.358 RESID 8 (T): CB 70.000 70.000 69.562 0.438 RESID 8 (T): H 8.210 8.210 8.250 -0.040 RESID 9 (Q): N 122.300 122.300 120.263 2.037 RESID 9 (Q): C 176.100 176.100 175.126 0.974 RESID 9 (Q): CA 55.900 55.900 56.628 -0.728 RESID 9 (Q): CB 29.500 29.500 28.975 0.525 RESID 9 (Q): H 8.470 8.470 7.321 1.149 RESID 10 (G): N 110.300 110.300 110.645 -0.345 RESID 10 (G): CA 44.400 44.400 44.885 -0.485 RESID 10 (G): H 8.360 8.360 8.206 0.154 RESID 11 (P): HA 4.440 4.440 4.602 -0.162 RESID 11 (P): C 177.800 177.800 176.542 1.258 RESID 11 (P): CA 63.300 63.300 62.923 0.377 RESID 11 (P): CB 32.000 32.000 33.360 -1.360 RESID 12 (G): N 109.600 109.600 114.700 -5.100 RESID 12 (G): CA 44.900 44.900 45.161 -0.261 RESID 12 (G): H 8.600 8.600 8.671 -0.071 RESID 13 (S): N 114.700 114.700 121.923 -7.223 RESID 13 (S): HA 4.510 4.510 4.515 -0.005 RESID 13 (S): C 175.300 175.300 173.515 1.785 RESID 13 (S): CA 57.800 57.800 58.498 -0.698 RESID 13 (S): CB 62.300 62.300 65.384 -3.084 RESID 13 (S): H 8.130 8.130 8.480 -0.350 RESID 14 (M): N 124.300 124.300 121.951 2.349 RESID 14 (M): HA 4.470 4.470 4.208 0.262 RESID 14 (M): CA 55.700 55.700 55.933 -0.233 RESID 14 (M): CB 32.700 32.700 31.814 0.886 RESID 14 (M): H 9.430 9.430 8.633 0.797 RESID 15 (I): N 122.600 122.600 120.004 2.596 RESID 15 (I): HA 4.010 4.010 4.211 -0.201 RESID 15 (I): C 175.300 175.300 176.373 -1.073 RESID 15 (I): CA 60.700 60.700 60.862 -0.162 RESID 15 (I): CB 37.500 37.500 38.801 -1.301 RESID 15 (I): H 8.520 8.520 7.981 0.539 RESID 16 (E): N 129.300 129.300 123.763 5.537 RESID 16 (E): HA 4.370 4.370 4.356 0.014 RESID 16 (E): C 175.500 175.500 176.465 -0.965 RESID 16 (E): CA 56.100 56.100 56.553 -0.453 RESID 16 (E): CB 31.400 31.400 30.375 1.025 RESID 16 (E): H 8.220 8.220 8.406 -0.186 RESID 17 (Q): N 124.500 124.500 119.254 5.246 RESID 17 (Q): HA 5.120 5.120 4.631 0.489 RESID 17 (Q): C 176.000 176.000 175.038 0.962 RESID 17 (Q): CA 55.200 55.200 55.234 -0.034 RESID 17 (Q): CB 30.400 30.400 30.401 -0.001 RESID 17 (Q): H 8.810 8.810 8.678 0.132 RESID 18 (I): N 118.700 118.700 121.133 -2.433 RESID 18 (I): C 174.400 174.400 174.408 -0.008 RESID 18 (I): CA 59.600 59.600 61.185 -1.585 RESID 18 (I): H 8.840 8.840 8.396 0.444 RESID 19 (G): C 174.800 174.800 174.301 0.499 RESID 19 (G): CA 43.100 43.100 44.516 -1.416 RESID 20 (D): N 119.100 119.100 117.986 1.114 RESID 20 (D): HA 4.590 4.590 4.578 0.012 RESID 20 (D): C 179.900 179.900 174.104 5.796 RESID 20 (D): CA 58.000 58.000 53.554 4.446 RESID 20 (D): H 8.090 8.090 8.279 -0.189 RESID 21 (S): N 112.000 112.000 117.412 -5.412 RESID 21 (S): HA 4.320 4.320 4.416 -0.096 RESID 21 (S): CA 60.700 60.700 58.634 2.066 RESID 21 (S): CB 62.500 62.500 63.512 -1.012 RESID 21 (S): H 8.750 8.750 8.503 0.247 RESID 22 (E): N 119.000 119.000 127.420 -8.420 RESID 22 (E): HA 4.580 4.580 4.392 0.188 RESID 22 (E): C 176.000 176.000 176.025 -0.025 RESID 22 (E): CA 56.200 56.200 56.164 0.036 RESID 22 (E): CB 31.600 31.600 30.637 0.963 RESID 22 (E): H 7.660 7.660 8.733 -1.073 RESID 23 (F): N 120.900 120.900 121.457 -0.557 RESID 23 (F): HA 3.570 3.570 4.500 -0.930 RESID 23 (F): C 176.500 176.500 174.420 2.080 RESID 23 (F): CA 63.100 63.100 58.212 4.888 RESID 23 (F): CB 40.700 40.700 39.174 1.526 RESID 23 (F): H 7.490 7.490 8.091 -0.601 RESID 24 (D): N 118.500 118.500 125.382 -6.882 RESID 24 (D): HA 4.630 4.630 5.086 -0.456 RESID 24 (D): C 178.400 178.400 174.919 3.481 RESID 24 (D): CA 56.700 56.700 51.937 4.763 RESID 24 (D): CB 40.200 40.200 43.764 -3.564 RESID 24 (D): H 8.900 8.900 8.763 0.137 RESID 25 (N): N 117.200 117.200 119.282 -2.082 RESID 25 (N): HA 4.200 4.200 4.836 -0.636 RESID 25 (N): C 176.400 176.400 175.191 1.209 RESID 25 (N): CA 56.000 56.000 53.215 2.785 RESID 25 (N): CB 39.000 39.000 38.366 0.634 RESID 26 (K): N 112.800 112.800 119.484 -6.684 RESID 26 (K): HA 4.000 4.000 4.658 -0.658 RESID 26 (K): C 175.500 175.500 175.187 0.313 RESID 26 (K): CA 56.300 56.300 54.221 2.079 RESID 26 (K): CB 33.000 33.000 35.284 -2.284 RESID 26 (K): H 7.730 7.730 8.594 -0.864 RESID 27 (V): N 114.500 114.500 116.181 -1.681 RESID 27 (V): HA 4.040 4.040 4.230 -0.190 RESID 27 (V): C 177.900 177.900 174.945 2.955 RESID 27 (V): CA 63.700 63.700 61.060 2.639 RESID 27 (V): H 7.680 7.680 8.092 -0.412 RESID 28 (T): N 110.000 110.000 113.422 -3.422 RESID 28 (T): HA 3.710 3.710 4.135 -0.425 RESID 28 (T): C 175.800 175.800 176.572 -0.772 RESID 28 (T): CA 65.200 65.200 64.931 0.269 RESID 28 (T): CB 68.100 68.100 69.136 -1.036 RESID 28 (T): H 7.010 7.010 8.436 -1.426 RESID 29 (S): N 113.600 113.600 112.925 0.675 RESID 29 (S): HA 4.480 4.480 4.359 0.121 RESID 29 (S): C 174.200 174.200 175.322 -1.122 RESID 29 (S): CA 58.500 58.500 60.437 -1.937 RESID 29 (S): CB 63.300 63.300 63.320 -0.020 RESID 29 (S): H 8.350 8.350 8.092 0.258 RESID 30 (C): N 120.000 120.000 119.138 0.862 RESID 30 (C): HA 4.120 4.120 4.475 -0.355 RESID 30 (C): C 174.200 174.200 175.890 -1.690 RESID 30 (C): CA 69.700 69.700 59.241 10.459 RESID 30 (C): CB 27.800 27.800 27.075 0.726 RESID 30 (C): H 6.810 6.810 8.212 -1.402 RESID 31 (N): N 124.300 124.300 121.161 3.139 RESID 31 (N): HA 5.110 5.110 4.212 0.898 RESID 31 (N): C 174.900 174.900 175.965 -1.065 RESID 31 (N): CA 52.400 52.400 57.047 -4.647 RESID 31 (N): CB 38.500 38.500 38.214 0.286 RESID 31 (N): H 8.760 8.760 8.062 0.698 RESID 32 (D): N 119.000 119.000 117.245 1.755 RESID 32 (D): HA 4.560 4.560 3.863 0.697 RESID 32 (D): C 176.600 176.600 178.756 -2.156 RESID 32 (D): CA 53.500 53.500 56.762 -3.262 RESID 32 (D): CB 42.000 42.000 39.987 2.013 RESID 32 (D): H 7.720 7.720 8.676 -0.956 RESID 33 (N): N 115.400 115.400 117.333 -1.933 RESID 33 (N): HA 4.170 4.170 4.428 -0.258 RESID 33 (N): C 173.700 173.700 176.677 -2.977 RESID 33 (N): CA 54.300 54.300 55.607 -1.307 RESID 33 (N): CB 37.800 37.800 38.707 -0.907 RESID 33 (N): H 9.750 9.750 8.188 1.562 RESID 34 (I): N 120.700 120.700 115.298 5.402 RESID 34 (I): HA 4.020 4.020 4.267 -0.247 RESID 34 (I): C 175.500 175.500 176.771 -1.271 RESID 34 (I): CA 59.400 59.400 62.195 -2.795 RESID 34 (I): CB 37.500 37.500 39.399 -1.899 RESID 34 (I): H 7.850 7.850 7.739 0.111 RESID 35 (L): N 128.400 128.400 121.439 6.961 RESID 35 (L): HA 4.670 4.670 4.138 0.532 RESID 35 (L): C 173.700 173.700 178.470 -4.770 RESID 35 (L): CA 54.900 54.900 57.812 -2.912 RESID 35 (L): CB 42.400 42.400 42.289 0.111 RESID 35 (L): H 8.100 8.100 8.005 0.095 RESID 36 (I): N 128.800 128.800 121.115 7.685 RESID 36 (I): HA 5.050 5.050 3.773 1.277 RESID 36 (I): C 175.800 175.800 177.721 -1.921 RESID 36 (I): CA 59.800 59.800 64.847 -5.046 RESID 36 (I): CB 39.900 39.900 37.617 2.283 RESID 36 (I): H 9.320 9.320 7.693 1.627 RESID 37 (L): N 129.600 129.600 121.315 8.285 RESID 37 (L): HA 5.270 5.270 4.235 1.035 RESID 37 (L): C 175.500 175.500 176.788 -1.288 RESID 37 (L): CA 54.000 54.000 56.020 -2.020 RESID 37 (L): CB 44.800 44.800 42.166 2.634 RESID 37 (L): H 9.400 9.400 7.819 1.581 RESID 38 (V): N 120.100 120.100 123.572 -3.472 RESID 38 (V): HA 4.590 4.590 3.912 0.678 RESID 38 (V): C 174.000 174.000 175.203 -1.203 RESID 38 (V): CA 61.100 61.100 63.487 -2.387 RESID 38 (V): CB 33.500 33.500 31.926 1.574 RESID 38 (V): H 9.440 9.440 7.566 1.874 RESID 39 (D): N 125.600 125.600 126.548 -0.948 RESID 39 (D): HA 5.170 5.170 4.763 0.407 RESID 39 (D): CA 51.900 51.900 53.726 -1.826 RESID 39 (D): CB 38.800 38.800 40.577 -1.777 RESID 39 (D): H 9.240 9.240 8.422 0.818 RESID 40 (F): N 119.600 119.600 119.794 -0.194 RESID 40 (F): H 8.860 8.860 7.921 0.939 RESID 53 (P): HA 4.410 4.410 4.357 0.053 RESID 53 (P): CA 65.500 65.500 63.546 1.954 RESID 53 (P): CB 30.800 30.800 33.060 -2.260 RESID 54 (Q): N 115.300 115.300 122.818 -7.518 RESID 54 (Q): HA 4.200 4.200 4.407 -0.207 RESID 54 (Q): C 179.400 179.400 175.189 4.211 RESID 54 (Q): CA 58.000 58.000 56.266 1.734 RESID 54 (Q): H 7.080 7.080 8.888 -1.808 RESID 55 (L): HA 3.990 3.990 4.394 -0.404 RESID 55 (L): C 178.700 178.700 176.355 2.345 RESID 55 (L): CA 57.300 57.300 55.372 1.928 RESID 55 (L): CB 41.300 41.300 42.285 -0.986 RESID 56 (E): N 118.900 118.900 116.135 2.765 RESID 56 (E): HA 3.840 3.840 4.566 -0.726 RESID 56 (E): C 179.100 179.100 174.715 4.385 RESID 56 (E): CA 59.500 59.500 54.706 4.794 RESID 56 (E): CB 29.000 29.000 32.248 -3.248 RESID 56 (E): H 8.150 8.150 7.720 0.430 RESID 57 (K): N 117.000 117.000 121.798 -4.798 RESID 57 (K): HA 4.070 4.070 4.666 -0.596 RESID 57 (K): C 179.800 179.800 176.600 3.200 RESID 57 (K): CA 59.000 59.000 55.807 3.193 RESID 57 (K): CB 31.900 31.900 33.267 -1.367 RESID 57 (K): H 7.160 7.160 8.206 -1.046 RESID 58 (L): N 119.900 119.900 121.361 -1.461 RESID 58 (L): HA 4.200 4.200 4.233 -0.033 RESID 58 (L): C 178.700 178.700 177.077 1.623 RESID 58 (L): CA 57.700 57.700 54.945 2.755 RESID 58 (L): CB 41.700 41.700 42.634 -0.934 RESID 58 (L): H 7.650 7.650 8.317 -0.667 RESID 59 (A): N 120.700 120.700 120.913 -0.213 RESID 59 (A): HA 3.860 3.860 4.106 -0.246 RESID 59 (A): C 180.000 180.000 176.298 3.702 RESID 59 (A): CA 54.600 54.600 52.681 1.919 RESID 59 (A): CB 18.000 18.000 18.804 -0.804 RESID 59 (A): H 8.440 8.440 7.781 0.659 RESID 60 (Q): N 113.100 113.100 119.135 -6.035 RESID 60 (Q): HA 4.060 4.060 4.238 -0.178 RESID 60 (Q): C 177.800 177.800 175.431 2.369 RESID 60 (Q): CA 57.500 57.500 55.029 2.471 RESID 60 (Q): CB 28.800 28.800 29.262 -0.462 RESID 60 (Q): H 7.340 7.340 8.224 -0.884 RESID 61 (Q): HA 4.030 4.030 4.257 -0.227 RESID 61 (Q): C 177.300 177.300 176.663 0.637 RESID 61 (Q): CA 57.800 57.800 57.590 0.210 RESID 61 (Q): CB 29.000 29.000 29.369 -0.369 RESID 62 (Y): N 117.300 117.300 117.936 -0.636 RESID 62 (Y): HA 4.980 4.980 4.294 0.686 RESID 62 (Y): C 175.800 175.800 178.425 -2.625 RESID 62 (Y): CA 57.100 57.100 61.430 -4.330 RESID 62 (Y): CB 37.900 37.900 37.705 0.195 RESID 62 (Y): H 7.950 7.950 8.878 -0.928 RESID 63 (T): N 111.900 111.900 112.625 -0.725 RESID 63 (T): HA 4.190 4.190 3.983 0.207 RESID 63 (T): C 175.700 175.700 176.804 -1.104 RESID 63 (T): CA 64.600 64.600 65.565 -0.965 RESID 63 (T): CB 69.200 69.200 68.381 0.819 RESID 63 (T): H 7.110 7.110 7.548 -0.438 RESID 64 (E): N 117.500 117.500 118.665 -1.165 RESID 64 (E): HA 4.300 4.300 4.011 0.289 RESID 64 (E): C 177.400 177.400 179.156 -1.756 RESID 64 (E): CA 58.000 58.000 59.281 -1.281 RESID 64 (E): CB 30.100 30.100 29.146 0.954 RESID 64 (E): H 8.610 8.610 7.900 0.710 RESID 65 (N): N 113.300 113.300 118.161 -4.861 RESID 65 (N): HA 4.990 4.990 4.466 0.524 RESID 65 (N): C 173.600 173.600 178.266 -4.666 RESID 65 (N): CA 54.000 54.000 55.757 -1.757 RESID 65 (N): CB 41.100 41.100 38.326 2.774 RESID 65 (N): H 8.050 8.050 8.524 -0.474 RESID 66 (V): N 119.200 119.200 117.717 1.483 RESID 66 (V): HA 5.540 5.540 3.937 1.603 RESID 66 (V): C 174.900 174.900 178.002 -3.102 RESID 66 (V): CA 59.900 59.900 63.978 -4.078 RESID 66 (V): CB 35.700 35.700 30.773 4.927 RESID 66 (V): H 7.890 7.890 8.067 -0.177 RESID 67 (K): N 127.600 127.600 119.756 7.844 RESID 67 (K): HA 4.560 4.560 3.884 0.676 RESID 67 (K): C 173.600 173.600 178.518 -4.918 RESID 67 (K): CA 54.100 54.100 59.480 -5.380 RESID 67 (K): CB 36.200 36.200 31.712 4.488 RESID 67 (K): H 8.700 8.700 8.174 0.526 RESID 68 (I): N 123.200 123.200 116.496 6.704 RESID 68 (I): HA 4.580 4.580 3.840 0.740 RESID 68 (I): C 173.900 173.900 179.112 -5.212 RESID 68 (I): CA 60.500 60.500 63.666 -3.166 RESID 68 (I): CB 38.500 38.500 37.956 0.544 RESID 68 (I): H 8.770 8.770 7.597 1.173 RESID 69 (Y): N 124.400 124.400 118.930 5.470 RESID 69 (Y): HA 5.660 5.660 4.235 1.425 RESID 69 (Y): CA 55.600 55.600 60.396 -4.796 RESID 69 (Y): CB 43.400 43.400 38.653 4.747 RESID 69 (Y): H 9.060 9.060 7.530 1.530 RESID 73 (I): C 177.400 177.400 174.019 3.381 RESID 73 (I): CA 62.600 62.600 61.097 1.503 RESID 74 (E): N 121.800 121.800 119.396 2.404 RESID 74 (E): HA 4.280 4.280 4.841 -0.561 RESID 74 (E): C 177.800 177.800 174.403 3.397 RESID 74 (E): CA 58.900 58.900 55.185 3.715 RESID 74 (E): CB 29.700 29.700 33.310 -3.611 RESID 74 (E): H 8.560 8.560 7.783 0.777 RESID 75 (D): N 114.200 114.200 124.398 -10.198 RESID 75 (D): C 175.800 175.800 173.943 1.857 RESID 75 (D): CA 54.000 54.000 52.032 1.968 RESID 75 (D): CB 42.800 42.800 45.032 -2.232 RESID 75 (D): H 6.840 6.840 8.868 -2.028 RESID 76 (N): N 118.400 118.400 119.050 -0.650 RESID 76 (N): HA 5.020 5.020 5.464 -0.444 RESID 76 (N): C 174.000 174.000 173.480 0.520 RESID 76 (N): CA 53.700 53.700 52.236 1.464 RESID 76 (N): CB 41.600 41.600 42.652 -1.052 RESID 76 (N): H 7.600 7.600 8.226 -0.626 RESID 77 (Q): N 122.000 122.000 122.967 -0.967 RESID 77 (Q): HA 4.740 4.740 4.683 0.057 RESID 77 (Q): C 177.800 177.800 173.948 3.852 RESID 77 (Q): CA 56.400 56.400 54.521 1.879 RESID 77 (Q): CB 30.600 30.600 33.644 -3.044 RESID 77 (Q): H 9.040 9.040 9.142 -0.102 RESID 78 (D): N 125.900 125.900 118.658 7.242 RESID 78 (D): HA 4.410 4.410 5.327 -0.917 RESID 78 (D): C 178.900 178.900 174.737 4.163 RESID 78 (D): CA 58.700 58.700 51.936 6.764 RESID 78 (D): CB 40.000 40.000 44.852 -4.852 RESID 78 (D): H 10.210 10.210 9.203 1.007 RESID 79 (V): N 123.800 123.800 117.581 6.219 RESID 79 (V): HA 3.490 3.490 4.465 -0.975 RESID 79 (V): C 178.400 178.400 174.771 3.629 RESID 79 (V): CA 66.500 66.500 60.397 6.103 RESID 79 (V): CB 30.500 30.500 33.659 -3.159 RESID 79 (V): H 8.130 8.130 8.558 -0.428 RESID 80 (A): N 121.800 121.800 131.002 -9.202 RESID 80 (A): HA 3.510 3.510 4.550 -1.040 RESID 80 (A): C 179.600 179.600 175.975 3.625 RESID 80 (A): CA 54.900 54.900 51.219 3.681 RESID 80 (A): CB 17.300 17.300 20.675 -3.375 RESID 80 (A): H 9.250 9.250 8.031 1.219 RESID 81 (T): N 113.200 113.200 114.455 -1.255 RESID 81 (T): HA 3.960 3.960 4.514 -0.554 RESID 81 (T): C 177.700 177.700 173.827 3.873 RESID 81 (T): CA 66.400 66.400 60.024 6.376 RESID 81 (T): CB 68.500 68.500 71.109 -2.609 RESID 81 (T): H 7.990 7.990 7.889 0.101 RESID 82 (Q): N 123.800 123.800 120.730 3.070 RESID 82 (Q): HA 3.850 3.850 4.142 -0.292 RESID 82 (Q): C 177.900 177.900 176.283 1.617 RESID 82 (Q): CA 58.900 58.900 56.428 2.472 RESID 82 (Q): CB 28.000 28.000 28.638 -0.638 RESID 82 (Q): H 8.170 8.170 8.605 -0.435 RESID 83 (Y): N 112.900 112.900 116.887 -3.987 RESID 83 (Y): HA 4.430 4.430 4.497 -0.067 RESID 83 (Y): C 175.300 175.300 174.518 0.782 RESID 83 (Y): CA 59.000 59.000 58.069 0.931 RESID 83 (Y): CB 38.500 38.500 39.637 -1.137 RESID 83 (Y): H 7.780 7.780 8.046 -0.266 RESID 84 (G): N 110.200 110.200 107.752 2.448 RESID 84 (G): C 175.300 175.300 172.644 2.656 RESID 84 (G): CA 47.100 47.100 44.279 2.821 RESID 84 (G): H 7.670 7.670 7.648 0.022 RESID 85 (V): N 121.300 121.300 121.848 -0.548 RESID 85 (V): HA 3.870 3.870 4.188 -0.318 RESID 85 (V): CA 63.000 63.000 61.010 1.990 RESID 85 (V): CB 30.500 30.500 33.274 -2.774 RESID 85 (V): H 8.500 8.500 8.347 0.153 RESID 90 (T): HA 5.170 5.170 3.960 1.210 RESID 90 (T): C 172.300 172.300 176.486 -4.186 RESID 90 (T): CA 63.500 63.500 64.803 -1.303 RESID 90 (T): CB 73.300 73.300 68.646 4.654 RESID 91 (I): N 126.600 126.600 116.656 9.944 RESID 91 (I): HA 5.590 5.590 4.179 1.411 RESID 91 (I): C 175.900 175.900 176.686 -0.786 RESID 91 (I): CA 58.400 58.400 61.430 -3.030 RESID 91 (I): CB 40.000 40.000 38.323 1.677 RESID 91 (I): H 9.340 9.340 7.751 1.589 RESID 92 (L): N 125.700 125.700 119.290 6.410 RESID 92 (L): HA 5.120 5.120 3.961 1.159 RESID 92 (L): C 176.100 176.100 175.983 0.117 RESID 92 (L): CA 53.100 53.100 54.978 -1.878 RESID 92 (L): H 9.120 9.120 7.722 1.398 RESID 93 (M): N 117.700 117.700 119.558 -1.858 RESID 93 (M): HA 5.860 5.860 4.820 1.040 RESID 93 (M): C 174.400 174.400 175.389 -0.989 RESID 93 (M): CA 54.400 54.400 53.734 0.666 RESID 93 (M): CB 34.100 34.100 35.050 -0.950 RESID 93 (M): H 8.080 8.080 8.369 -0.289 RESID 94 (F): N 123.300 123.300 125.182 -1.882 RESID 94 (F): HA 5.570 5.570 4.428 1.142 RESID 94 (F): C 174.800 174.800 175.830 -1.030 RESID 94 (F): CA 55.900 55.900 57.345 -1.445 RESID 94 (F): CB 44.800 44.800 39.787 5.013 RESID 94 (F): H 9.990 9.990 8.187 1.803 RESID 95 (K): N 117.100 117.100 119.800 -2.700 RESID 95 (K): C 176.500 176.500 176.624 -0.124 RESID 95 (K): CA 57.500 57.500 57.953 -0.453 RESID 95 (K): CB 37.200 37.200 31.972 5.228 RESID 95 (K): H 8.630 8.630 8.482 0.148 RESID 96 (N): N 130.400 130.400 112.928 17.472 RESID 96 (N): HA 4.820 4.820 4.533 0.287 RESID 96 (N): C 175.900 175.900 173.432 2.468 RESID 96 (N): CA 54.500 54.500 50.947 3.553 RESID 96 (N): CB 36.900 36.900 37.694 -0.794 RESID 96 (N): H 10.190 10.190 7.675 2.515 RESID 97 (G): C 173.700 173.700 173.557 0.143 RESID 97 (G): CA 46.000 46.000 45.131 0.869 RESID 98 (K): N 120.300 120.300 121.806 -1.506 RESID 98 (K): HA 4.740 4.740 4.547 0.193 RESID 98 (K): C 175.500 175.500 175.176 0.324 RESID 98 (K): CA 54.700 54.700 56.152 -1.452 RESID 98 (K): CB 34.200 34.200 36.548 -2.348 RESID 98 (K): H 7.840 7.840 8.207 -0.367 RESID 99 (K): N 124.900 124.900 124.349 0.551 RESID 99 (K): HA 3.610 3.610 4.872 -1.262 RESID 99 (K): C 176.300 176.300 175.059 1.241 RESID 99 (K): CA 56.600 56.600 54.590 2.010 RESID 99 (K): CB 31.500 31.500 35.127 -3.627 RESID 99 (K): H 8.880 8.880 8.974 -0.094 RESID 100 (L): N 128.800 128.800 125.202 3.598 RESID 100 (L): HA 4.440 4.440 4.570 -0.130 RESID 100 (L): C 177.400 177.400 175.548 1.852 RESID 100 (L): CA 55.300 55.300 53.702 1.598 RESID 100 (L): CB 44.100 44.100 45.307 -1.207 RESID 100 (L): H 9.320 9.320 8.443 0.877 RESID 101 (S): N 109.000 109.000 118.082 -9.082 RESID 101 (S): HA 4.550 4.550 4.989 -0.439 RESID 101 (S): C 172.400 172.400 173.466 -1.066 RESID 101 (S): CA 57.200 57.200 58.357 -1.157 RESID 101 (S): CB 64.400 64.400 63.997 0.403 RESID 101 (S): H 7.260 7.260 8.736 -1.476 RESID 102 (Q): N 119.900 119.900 123.571 -3.671 RESID 102 (Q): HA 5.220 5.220 5.408 -0.188 RESID 102 (Q): C 173.800 173.800 174.386 -0.586 RESID 102 (Q): CA 54.400 54.400 54.186 0.214 RESID 102 (Q): CB 31.800 31.800 33.669 -1.869 RESID 102 (Q): H 8.230 8.230 8.902 -0.672 RESID 103 (V): N 123.800 123.800 120.483 3.317 RESID 103 (V): HA 4.330 4.330 4.474 -0.144 RESID 103 (V): C 174.600 174.600 175.203 -0.603 RESID 103 (V): CA 61.700 61.700 62.087 -0.388 RESID 103 (V): CB 34.600 34.600 35.065 -0.465 RESID 103 (V): H 9.310 9.310 9.166 0.144 RESID 104 (I): N 129.400 129.400 125.336 4.064 RESID 104 (I): C 176.400 176.400 175.832 0.568 RESID 104 (I): CA 61.500 61.500 62.874 -1.374 RESID 104 (I): CB 38.700 38.700 37.305 1.395 RESID 104 (I): H 8.970 8.970 8.968 0.002 RESID 105 (G): N 115.400 115.400 103.794 11.606 RESID 105 (G): C 172.700 172.700 173.323 -0.623 RESID 105 (G): CA 43.700 43.700 45.102 -1.402 RESID 105 (G): H 8.500 8.500 8.498 0.002 RESID 106 (A): N 120.200 120.200 123.166 -2.966 RESID 106 (A): HA 4.380 4.380 4.778 -0.398 RESID 106 (A): C 176.300 176.300 175.852 0.448 RESID 106 (A): CA 50.500 50.500 50.790 -0.290 RESID 106 (A): CB 18.400 18.400 22.539 -4.139 RESID 106 (A): H 8.360 8.360 7.898 0.462 RESID 107 (D): N 121.100 121.100 124.978 -3.878 RESID 107 (D): HA 4.770 4.770 4.870 -0.100 RESID 107 (D): C 176.600 176.600 175.370 1.230 RESID 107 (D): CA 52.600 52.600 54.273 -1.673 RESID 107 (D): CB 40.600 40.600 41.171 -0.571 RESID 107 (D): H 7.610 7.610 8.876 -1.266 RESID 108 (I): N 125.700 125.700 121.034 4.666 RESID 108 (I): HA 4.010 4.010 4.449 -0.439 RESID 108 (I): C 176.400 176.400 175.942 0.458 RESID 108 (I): CA 60.700 60.700 60.576 0.124 RESID 108 (I): CB 38.300 38.300 38.021 0.279 RESID 108 (I): H 8.550 8.550 8.251 0.299 RESID 109 (S): N 117.700 117.700 110.664 7.036 RESID 109 (S): HA 4.180 4.180 4.551 -0.371 RESID 109 (S): C 177.300 177.300 171.797 5.503 RESID 109 (S): CA 61.700 61.700 58.334 3.366 RESID 109 (S): CB 62.100 62.100 65.637 -3.537 RESID 109 (S): H 8.330 8.330 7.311 1.019 RESID 110 (K): N 123.200 123.200 120.301 2.899 RESID 110 (K): HA 4.220 4.220 4.695 -0.475 RESID 110 (K): CA 58.100 58.100 55.146 2.954 RESID 110 (K): CB 32.300 32.300 34.357 -2.057 RESID 110 (K): H 7.480 7.480 8.327 -0.847 RESID 111 (I): N 119.300 119.300 125.971 -6.671 RESID 111 (I): HA 4.030 4.030 4.329 -0.299 RESID 111 (I): C 177.200 177.200 174.633 2.567 RESID 111 (I): CA 61.100 61.100 60.794 0.306 RESID 111 (I): CB 37.800 37.800 39.865 -2.065 RESID 111 (I): H 7.640 7.640 8.199 -0.559 RESID 112 (I): N 118.700 118.700 125.921 -7.221 RESID 112 (I): HA 3.430 3.430 4.354 -0.924 RESID 112 (I): C 177.700 177.700 176.039 1.661 RESID 112 (I): CA 66.100 66.100 60.828 5.272 RESID 112 (I): CB 38.500 38.500 38.715 -0.215 RESID 112 (I): H 8.410 8.410 8.497 -0.087 RESID 113 (S): N 113.800 113.800 122.735 -8.935 RESID 113 (S): HA 4.200 4.200 4.339 -0.139 RESID 113 (S): C 177.200 177.200 172.964 4.236 RESID 113 (S): CA 62.000 62.000 57.608 4.392 RESID 113 (S): H 7.920 7.920 8.624 -0.704 RESID 114 (E): N 119.400 119.400 122.480 -3.080 RESID 114 (E): HA 4.150 4.150 4.590 -0.440 RESID 114 (E): C 179.900 179.900 175.069 4.831 RESID 114 (E): CA 58.500 58.500 55.814 2.686 RESID 114 (E): CB 27.300 27.300 30.152 -2.852 RESID 114 (E): H 8.010 8.010 8.510 -0.500 RESID 115 (I): N 121.700 121.700 125.032 -3.332 RESID 115 (I): HA 3.380 3.380 4.483 -1.103 RESID 115 (I): C 178.100 178.100 175.095 3.005 RESID 115 (I): CA 66.000 66.000 61.074 4.926 RESID 115 (I): CB 37.700 37.700 40.049 -2.349 RESID 115 (I): H 8.370 8.370 8.268 0.102 RESID 116 (N): N 116.100 116.100 123.362 -7.262 RESID 116 (N): HA 4.330 4.330 4.381 -0.051 RESID 116 (N): C 177.900 177.900 175.902 1.998 RESID 116 (N): CA 55.900 55.900 55.628 0.272 RESID 116 (N): CB 37.600 37.600 38.869 -1.269 RESID 116 (N): H 8.230 8.230 8.749 -0.519 RESID 117 (N): N 115.400 115.400 116.811 -1.411 RESID 117 (N): HA 4.630 4.630 4.437 0.193 RESID 117 (N): C 176.200 176.200 177.349 -1.149 RESID 117 (N): CA 54.300 54.300 56.205 -1.905 RESID 117 (N): CB 39.100 39.100 37.711 1.389 RESID 117 (N): H 7.930 7.930 8.491 -0.561 RESID 118 (N): N 115.400 115.400 121.309 -5.909 RESID 118 (N): HA 5.010 5.010 4.663 0.347 RESID 118 (N): C 174.400 174.400 177.369 -2.969 RESID 118 (N): CA 54.200 54.200 55.166 -0.966 RESID 118 (N): CB 42.200 42.200 38.775 3.425 RESID 118 (N): H 7.710 7.710 7.594 0.116 RESID 119 (I): N 117.300 117.300 117.584 -0.284 RESID 119 (I): HA 4.320 4.320 3.771 0.549 RESID 119 (I): C 174.900 174.900 177.981 -3.081 RESID 119 (I): CA 62.200 62.200 64.942 -2.742 RESID 119 (I): CB 39.200 39.200 37.423 1.777 RESID 119 (I): H 7.520 7.520 8.079 -0.559 RESID 120 (N): N 124.900 124.900 114.520 10.380 RESID 120 (N): HA 4.510 4.510 4.541 -0.031 RESID 120 (N): CA 55.000 55.000 55.899 -0.899 RESID 120 (N): CB 40.200 40.200 37.754 2.446 RESID 120 (N): H 7.960 7.960 8.097 -0.137 N HA C CA CB H RESID 3 (T): -3.061 ----- 2.212 0.488 -0.716 -0.180 RESID 4 (L): -1.758 ----- 0.910 1.046 -0.558 0.017 RESID 5 (E): -2.100 ----- 0.880 1.001 -0.247 -0.523 RESID 6 (A): -0.231 ----- 1.761 1.336 -1.648 -0.280 RESID 7 (Q): -0.445 ----- 1.868 0.319 -1.480 -0.212 RESID 8 (T): -3.148 ----- -0.469 -0.358 0.438 -0.040 RESID 9 (Q): 2.037 ----- 0.974 -0.728 0.525 1.149 RESID 10 (G): -0.345 ----- ----- -0.485 ----- 0.154 RESID 11 (P): ----- -0.162 1.258 0.377 -1.360 ----- RESID 12 (G): -5.100 ----- ----- -0.261 ----- -0.071 RESID 13 (S): -7.223 -0.005 1.785 -0.698 -3.084 -0.350 RESID 14 (M): 2.349 0.262 ----- -0.233 0.886 0.797 RESID 15 (I): 2.596 -0.201 -1.073 -0.162 -1.301 0.539 RESID 16 (E): 5.537 0.014 -0.965 -0.453 1.025 -0.186 RESID 17 (Q): 5.246 0.489 0.962 -0.034 -0.001 0.132 RESID 18 (I): -2.433 ----- -0.008 -1.585 ----- 0.444 RESID 19 (G): ----- ----- 0.499 -1.416 ----- ----- RESID 20 (D): 1.114 0.012 5.796 4.446 ----- -0.189 RESID 21 (S): -5.412 -0.096 ----- 2.066 -1.012 0.247 RESID 22 (E): -8.420 0.188 -0.025 0.036 0.963 -1.073 RESID 23 (F): -0.557 -0.930 2.080 4.888 1.526 -0.601 RESID 24 (D): -6.882 -0.456 3.481 4.763 -3.564 0.137 RESID 25 (N): -2.082 -0.636 1.209 2.785 0.634 ----- RESID 26 (K): -6.684 -0.658 0.313 2.079 -2.284 -0.864 RESID 27 (V): -1.681 -0.190 2.955 2.639 ----- -0.412 RESID 28 (T): -3.422 -0.425 -0.772 0.269 -1.036 -1.426 RESID 29 (S): 0.675 0.121 -1.122 -1.937 -0.020 0.258 RESID 30 (C): 0.862 -0.355 -1.690 10.459 0.726 -1.402 RESID 31 (N): 3.139 0.898 -1.065 -4.647 0.286 0.698 RESID 32 (D): 1.755 0.697 -2.156 -3.262 2.013 -0.956 RESID 33 (N): -1.933 -0.258 -2.977 -1.307 -0.907 1.562 RESID 34 (I): 5.402 -0.247 -1.271 -2.795 -1.899 0.111 RESID 35 (L): 6.961 0.532 -4.770 -2.912 0.111 0.095 RESID 36 (I): 7.685 1.277 -1.921 -5.046 2.283 1.627 RESID 37 (L): 8.285 1.035 -1.288 -2.020 2.634 1.581 RESID 38 (V): -3.472 0.678 -1.203 -2.387 1.574 1.874 RESID 39 (D): -0.948 0.407 ----- -1.826 -1.777 0.818 RESID 40 (F): -0.194 ----- ----- ----- ----- 0.939 RESID 53 (P): ----- 0.053 ----- 1.954 -2.260 ----- RESID 54 (Q): -7.518 -0.207 4.211 1.734 ----- -1.808 RESID 55 (L): ----- -0.404 2.345 1.928 -0.986 ----- RESID 56 (E): 2.765 -0.726 4.385 4.794 -3.248 0.430 RESID 57 (K): -4.798 -0.596 3.200 3.193 -1.367 -1.046 RESID 58 (L): -1.461 -0.033 1.623 2.755 -0.934 -0.667 RESID 59 (A): -0.213 -0.246 3.702 1.919 -0.804 0.659 RESID 60 (Q): -6.035 -0.178 2.369 2.471 -0.462 -0.884 RESID 61 (Q): ----- -0.227 0.637 0.210 -0.369 ----- RESID 62 (Y): -0.636 0.686 -2.625 -4.330 0.195 -0.928 RESID 63 (T): -0.725 0.207 -1.104 -0.965 0.819 -0.438 RESID 64 (E): -1.165 0.289 -1.756 -1.281 0.954 0.710 RESID 65 (N): -4.861 0.524 -4.666 -1.757 2.774 -0.474 RESID 66 (V): 1.483 1.603 -3.102 -4.078 4.927 -0.177 RESID 67 (K): 7.844 0.676 -4.918 -5.380 4.488 0.526 RESID 68 (I): 6.704 0.740 -5.212 -3.166 0.544 1.173 RESID 69 (Y): 5.470 1.425 ----- -4.796 4.747 1.530 RESID 73 (I): ----- ----- 3.381 1.503 ----- ----- RESID 74 (E): 2.404 -0.561 3.397 3.715 -3.611 0.777 RESID 75 (D): -10.198 ----- 1.857 1.968 -2.232 -2.028 RESID 76 (N): -0.650 -0.444 0.520 1.464 -1.052 -0.626 RESID 77 (Q): -0.967 0.057 3.852 1.879 -3.044 -0.102 RESID 78 (D): 7.242 -0.917 4.163 6.764 -4.852 1.007 RESID 79 (V): 6.219 -0.975 3.629 6.103 -3.159 -0.428 RESID 80 (A): -9.202 -1.040 3.625 3.681 -3.375 1.219 RESID 81 (T): -1.255 -0.554 3.873 6.376 -2.609 0.101 RESID 82 (Q): 3.070 -0.292 1.617 2.472 -0.638 -0.435 RESID 83 (Y): -3.987 -0.067 0.782 0.931 -1.137 -0.266 RESID 84 (G): 2.448 ----- 2.656 2.821 ----- 0.022 RESID 85 (V): -0.548 -0.318 ----- 1.990 -2.774 0.153 RESID 90 (T): ----- 1.210 -4.186 -1.303 4.654 ----- RESID 91 (I): 9.944 1.411 -0.786 -3.030 1.677 1.589 RESID 92 (L): 6.410 1.159 0.117 -1.878 ----- 1.398 RESID 93 (M): -1.858 1.040 -0.989 0.666 -0.950 -0.289 RESID 94 (F): -1.882 1.142 -1.030 -1.445 5.013 1.803 RESID 95 (K): -2.700 ----- -0.124 -0.453 5.228 0.148 RESID 96 (N): 17.472 0.287 2.468 3.553 -0.794 2.515 RESID 97 (G): ----- ----- 0.143 0.869 ----- ----- RESID 98 (K): -1.506 0.193 0.324 -1.452 -2.348 -0.367 RESID 99 (K): 0.551 -1.262 1.241 2.010 -3.627 -0.094 RESID 100 (L): 3.598 -0.130 1.852 1.598 -1.207 0.877 RESID 101 (S): -9.082 -0.439 -1.066 -1.157 0.403 -1.476 RESID 102 (Q): -3.671 -0.188 -0.586 0.214 -1.869 -0.672 RESID 103 (V): 3.317 -0.144 -0.603 -0.388 -0.465 0.144 RESID 104 (I): 4.064 ----- 0.568 -1.374 1.395 0.002 RESID 105 (G): 11.606 ----- -0.623 -1.402 ----- 0.002 RESID 106 (A): -2.966 -0.398 0.448 -0.290 -4.139 0.462 RESID 107 (D): -3.878 -0.100 1.230 -1.673 -0.571 -1.266 RESID 108 (I): 4.666 -0.439 0.458 0.124 0.279 0.299 RESID 109 (S): 7.036 -0.371 5.503 3.366 -3.537 1.019 RESID 110 (K): 2.899 -0.475 ----- 2.954 -2.057 -0.847 RESID 111 (I): -6.671 -0.299 2.567 0.306 -2.065 -0.559 RESID 112 (I): -7.221 -0.924 1.661 5.272 -0.215 -0.087 RESID 113 (S): -8.935 -0.139 4.236 4.392 ----- -0.704 RESID 114 (E): -3.080 -0.440 4.831 2.686 -2.852 -0.500 RESID 115 (I): -3.332 -1.103 3.005 4.926 -2.349 0.102 RESID 116 (N): -7.262 -0.051 1.998 0.272 -1.269 -0.519 RESID 117 (N): -1.411 0.193 -1.149 -1.905 1.389 -0.561 RESID 118 (N): -5.909 0.347 -2.969 -0.966 3.425 0.116 RESID 119 (I): -0.284 0.549 -3.081 -2.742 1.777 -0.559 RESID 120 (N): 10.380 -0.031 ----- -0.899 2.446 -0.137 DATA CS_STAT_INFO N RMS: 5.191 ppm Count: 92 Average Difference: 0.151 +/- 5.218 ppm DATA CS_STAT_INFO HA RMS: 0.607 ppm Count: 92 Average Difference: -0.008 +/- 0.610 ppm DATA CS_STAT_INFO C RMS: 2.516 ppm Count: 89 Average Difference: -0.620 +/- 2.452 ppm DATA CS_STAT_INFO CA RMS: 2.856 ppm Count: 99 Average Difference: -0.529 +/- 2.821 ppm DATA CS_STAT_INFO CB RMS: 2.273 ppm Count: 85 Average Difference: 0.345 +/- 2.260 ppm DATA CS_STAT_INFO HN RMS: 0.860 ppm Count: 91 Average Difference: -0.046 +/- 0.863 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 111.054 -1.154 RESID 2 (G): C 174.400 174.400 172.432 1.968 RESID 2 (G): CA 45.600 45.600 44.659 0.941 RESID 2 (G): H 8.480 8.480 9.077 -0.597 RESID 3 (T): N 113.700 113.700 115.119 -1.419 RESID 3 (T): C 174.900 174.900 172.505 2.395 RESID 3 (T): CA 62.400 62.400 62.000 0.400 RESID 3 (T): CB 70.000 70.000 71.432 -1.432 RESID 3 (T): H 8.090 8.090 8.482 -0.392 RESID 4 (L): N 124.100 124.100 124.541 -0.441 RESID 4 (L): C 177.600 177.600 175.210 2.390 RESID 4 (L): CA 55.700 55.700 55.307 0.393 RESID 4 (L): CB 42.300 42.300 42.675 -0.375 RESID 4 (L): H 8.400 8.400 8.068 0.332 RESID 5 (E): N 121.600 121.600 123.585 -1.985 RESID 5 (E): C 176.500 176.500 175.274 1.226 RESID 5 (E): CA 57.000 57.000 56.656 0.344 RESID 5 (E): CB 29.900 29.900 31.148 -1.248 RESID 5 (E): H 8.430 8.430 8.477 -0.047 RESID 6 (A): N 124.500 124.500 125.248 -0.748 RESID 6 (A): C 177.900 177.900 176.283 1.617 RESID 6 (A): CA 52.900 52.900 51.333 1.567 RESID 6 (A): CB 19.200 19.200 21.229 -2.029 RESID 6 (A): H 8.330 8.330 8.446 -0.116 RESID 7 (Q): N 119.200 119.200 119.115 0.085 RESID 7 (Q): C 176.400 176.400 175.130 1.270 RESID 7 (Q): CA 56.000 56.000 55.906 0.094 RESID 7 (Q): CB 29.200 29.200 29.362 -0.162 RESID 7 (Q): H 8.400 8.400 8.185 0.215 RESID 8 (T): N 115.100 115.100 115.316 -0.216 RESID 8 (T): C 174.500 174.500 173.986 0.514 RESID 8 (T): CA 62.300 62.300 61.897 0.403 RESID 8 (T): CB 70.000 70.000 69.600 0.400 RESID 8 (T): H 8.210 8.210 7.733 0.477 RESID 9 (Q): N 122.300 122.300 116.924 5.376 RESID 9 (Q): C 176.100 176.100 173.809 2.291 RESID 9 (Q): CA 55.900 55.900 55.369 0.531 RESID 9 (Q): CB 29.500 29.500 31.028 -1.528 RESID 9 (Q): H 8.470 8.470 8.398 0.072 RESID 10 (G): N 110.300 110.300 106.755 3.545 RESID 10 (G): CA 44.400 44.400 45.386 -0.986 RESID 10 (G): H 8.360 8.360 8.448 -0.088 RESID 11 (P): HA 4.440 4.440 4.777 -0.337 RESID 11 (P): C 177.800 177.800 177.660 0.140 RESID 11 (P): CA 63.300 63.300 61.547 1.753 RESID 11 (P): CB 32.000 32.000 33.421 -1.421 RESID 12 (G): N 109.600 109.600 102.569 7.031 RESID 12 (G): CA 44.900 44.900 45.542 -0.642 RESID 12 (G): H 8.600 8.600 8.284 0.316 RESID 13 (S): N 114.700 114.700 117.709 -3.009 RESID 13 (S): HA 4.510 4.510 4.643 -0.133 RESID 13 (S): C 175.300 175.300 173.557 1.743 RESID 13 (S): CA 57.800 57.800 57.743 0.057 RESID 13 (S): CB 62.300 62.300 63.183 -0.883 RESID 13 (S): H 8.130 8.130 8.270 -0.140 RESID 14 (M): N 124.300 124.300 122.733 1.567 RESID 14 (M): HA 4.470 4.470 4.691 -0.221 RESID 14 (M): CA 55.700 55.700 55.302 0.398 RESID 14 (M): CB 32.700 32.700 33.082 -0.382 RESID 14 (M): H 9.430 9.430 8.469 0.961 RESID 15 (I): N 122.600 122.600 121.800 0.800 RESID 15 (I): HA 4.010 4.010 4.393 -0.383 RESID 15 (I): C 175.300 175.300 176.807 -1.507 RESID 15 (I): CA 60.700 60.700 60.269 0.431 RESID 15 (I): CB 37.500 37.500 39.152 -1.652 RESID 15 (I): H 8.520 8.520 8.395 0.125 RESID 16 (E): N 129.300 129.300 119.108 10.192 RESID 16 (E): HA 4.370 4.370 4.154 0.216 RESID 16 (E): C 175.500 175.500 177.356 -1.856 RESID 16 (E): CA 56.100 56.100 58.145 -2.045 RESID 16 (E): CB 31.400 31.400 29.952 1.448 RESID 16 (E): H 8.220 8.220 8.367 -0.147 RESID 17 (Q): N 124.500 124.500 122.223 2.277 RESID 17 (Q): HA 5.120 5.120 4.409 0.711 RESID 17 (Q): C 176.000 176.000 175.230 0.770 RESID 17 (Q): CA 55.200 55.200 55.288 -0.088 RESID 17 (Q): CB 30.400 30.400 29.664 0.736 RESID 17 (Q): H 8.810 8.810 8.063 0.747 RESID 18 (I): N 118.700 118.700 122.182 -3.482 RESID 18 (I): C 174.400 174.400 173.072 1.328 RESID 18 (I): CA 59.600 59.600 61.730 -2.130 RESID 18 (I): H 8.840 8.840 8.415 0.425 RESID 19 (G): C 174.800 174.800 174.258 0.542 RESID 19 (G): CA 43.100 43.100 44.889 -1.789 RESID 20 (D): N 119.100 119.100 122.713 -3.613 RESID 20 (D): HA 4.590 4.590 4.617 -0.027 RESID 20 (D): C 179.900 179.900 176.719 3.181 RESID 20 (D): CA 58.000 58.000 54.422 3.578 RESID 20 (D): H 8.090 8.090 8.580 -0.490 RESID 21 (S): N 112.000 112.000 116.873 -4.873 RESID 21 (S): HA 4.320 4.320 4.211 0.109 RESID 21 (S): CA 60.700 60.700 60.224 0.476 RESID 21 (S): CB 62.500 62.500 63.443 -0.943 RESID 21 (S): H 8.750 8.750 8.395 0.355 RESID 22 (E): N 119.000 119.000 119.093 -0.093 RESID 22 (E): HA 4.580 4.580 4.388 0.192 RESID 22 (E): C 176.000 176.000 175.521 0.479 RESID 22 (E): CA 56.200 56.200 57.081 -0.881 RESID 22 (E): CB 31.600 31.600 29.165 2.435 RESID 22 (E): H 7.660 7.660 8.120 -0.460 RESID 23 (F): N 120.900 120.900 119.759 1.141 RESID 23 (F): HA 3.570 3.570 4.545 -0.975 RESID 23 (F): C 176.500 176.500 175.809 0.691 RESID 23 (F): CA 63.100 63.100 59.254 3.846 RESID 23 (F): CB 40.700 40.700 39.226 1.474 RESID 23 (F): H 7.490 7.490 8.194 -0.704 RESID 24 (D): N 118.500 118.500 128.327 -9.827 RESID 24 (D): HA 4.630 4.630 4.790 -0.160 RESID 24 (D): C 178.400 178.400 174.918 3.482 RESID 24 (D): CA 56.700 56.700 52.176 4.524 RESID 24 (D): CB 40.200 40.200 43.806 -3.606 RESID 24 (D): H 8.900 8.900 8.719 0.181 RESID 25 (N): N 117.200 117.200 118.914 -1.714 RESID 25 (N): HA 4.200 4.200 5.056 -0.856 RESID 25 (N): C 176.400 176.400 175.299 1.101 RESID 25 (N): CA 56.000 56.000 52.214 3.786 RESID 25 (N): CB 39.000 39.000 38.882 0.118 RESID 26 (K): N 112.800 112.800 119.012 -6.212 RESID 26 (K): HA 4.000 4.000 4.799 -0.799 RESID 26 (K): C 175.500 175.500 175.404 0.096 RESID 26 (K): CA 56.300 56.300 54.622 1.678 RESID 26 (K): CB 33.000 33.000 34.487 -1.487 RESID 26 (K): H 7.730 7.730 9.070 -1.340 RESID 27 (V): N 114.500 114.500 116.675 -2.175 RESID 27 (V): HA 4.040 4.040 4.371 -0.331 RESID 27 (V): C 177.900 177.900 175.947 1.953 RESID 27 (V): CA 63.700 63.700 61.267 2.433 RESID 27 (V): H 7.680 7.680 8.278 -0.598 RESID 28 (T): N 110.000 110.000 115.809 -5.809 RESID 28 (T): HA 3.710 3.710 3.978 -0.268 RESID 28 (T): C 175.800 175.800 175.311 0.489 RESID 28 (T): CA 65.200 65.200 64.864 0.336 RESID 28 (T): CB 68.100 68.100 68.413 -0.313 RESID 28 (T): H 7.010 7.010 8.580 -1.570 RESID 29 (S): N 113.600 113.600 113.038 0.562 RESID 29 (S): HA 4.480 4.480 4.404 0.076 RESID 29 (S): C 174.200 174.200 175.169 -0.969 RESID 29 (S): CA 58.500 58.500 59.787 -1.287 RESID 29 (S): CB 63.300 63.300 62.976 0.324 RESID 29 (S): H 8.350 8.350 8.254 0.096 RESID 30 (C): N 120.000 120.000 119.231 0.769 RESID 30 (C): HA 4.120 4.120 4.661 -0.541 RESID 30 (C): C 174.200 174.200 175.536 -1.336 RESID 30 (C): CA 69.700 69.700 57.615 12.085 RESID 30 (C): CB 27.800 27.800 27.320 0.480 RESID 30 (C): H 6.810 6.810 7.901 -1.091 RESID 31 (N): N 124.300 124.300 121.264 3.036 RESID 31 (N): HA 5.110 5.110 4.224 0.886 RESID 31 (N): C 174.900 174.900 175.779 -0.879 RESID 31 (N): CA 52.400 52.400 57.162 -4.762 RESID 31 (N): CB 38.500 38.500 38.297 0.203 RESID 31 (N): H 8.760 8.760 7.942 0.818 RESID 32 (D): N 119.000 119.000 117.004 1.996 RESID 32 (D): HA 4.560 4.560 3.947 0.613 RESID 32 (D): C 176.600 176.600 178.832 -2.232 RESID 32 (D): CA 53.500 53.500 57.012 -3.512 RESID 32 (D): CB 42.000 42.000 39.709 2.291 RESID 32 (D): H 7.720 7.720 8.857 -1.137 RESID 33 (N): N 115.400 115.400 117.672 -2.272 RESID 33 (N): HA 4.170 4.170 4.338 -0.168 RESID 33 (N): C 173.700 173.700 175.994 -2.294 RESID 33 (N): CA 54.300 54.300 55.863 -1.563 RESID 33 (N): CB 37.800 37.800 38.497 -0.697 RESID 33 (N): H 9.750 9.750 8.336 1.414 RESID 34 (I): N 120.700 120.700 114.747 5.953 RESID 34 (I): HA 4.020 4.020 4.269 -0.249 RESID 34 (I): C 175.500 175.500 178.196 -2.696 RESID 34 (I): CA 59.400 59.400 62.474 -3.074 RESID 34 (I): CB 37.500 37.500 39.087 -1.587 RESID 34 (I): H 7.850 7.850 7.432 0.418 RESID 35 (L): N 128.400 128.400 123.172 5.228 RESID 35 (L): HA 4.670 4.670 3.866 0.804 RESID 35 (L): C 173.700 173.700 177.943 -4.243 RESID 35 (L): CA 54.900 54.900 59.506 -4.606 RESID 35 (L): CB 42.400 42.400 41.800 0.600 RESID 35 (L): H 8.100 8.100 8.365 -0.265 RESID 36 (I): N 128.800 128.800 119.266 9.534 RESID 36 (I): HA 5.050 5.050 3.898 1.152 RESID 36 (I): C 175.800 175.800 177.754 -1.954 RESID 36 (I): CA 59.800 59.800 64.320 -4.520 RESID 36 (I): CB 39.900 39.900 37.284 2.616 RESID 36 (I): H 9.320 9.320 7.539 1.781 RESID 37 (L): N 129.600 129.600 120.752 8.848 RESID 37 (L): HA 5.270 5.270 4.235 1.035 RESID 37 (L): C 175.500 175.500 177.022 -1.522 RESID 37 (L): CA 54.000 54.000 55.596 -1.597 RESID 37 (L): CB 44.800 44.800 42.308 2.492 RESID 37 (L): H 9.400 9.400 7.630 1.770 RESID 38 (V): N 120.100 120.100 122.830 -2.730 RESID 38 (V): HA 4.590 4.590 3.944 0.646 RESID 38 (V): C 174.000 174.000 175.540 -1.540 RESID 38 (V): CA 61.100 61.100 63.399 -2.299 RESID 38 (V): CB 33.500 33.500 30.395 3.106 RESID 38 (V): H 9.440 9.440 7.410 2.030 RESID 39 (D): N 125.600 125.600 126.625 -1.025 RESID 39 (D): HA 5.170 5.170 4.727 0.443 RESID 39 (D): CA 51.900 51.900 54.196 -2.296 RESID 39 (D): CB 38.800 38.800 41.424 -2.624 RESID 39 (D): H 9.240 9.240 8.462 0.778 RESID 40 (F): N 119.600 119.600 119.669 -0.069 RESID 40 (F): H 8.860 8.860 7.823 1.037 RESID 53 (P): HA 4.410 4.410 4.818 -0.408 RESID 53 (P): CA 65.500 65.500 61.289 4.211 RESID 53 (P): CB 30.800 30.800 34.197 -3.397 RESID 54 (Q): N 115.300 115.300 121.671 -6.371 RESID 54 (Q): HA 4.200 4.200 4.490 -0.290 RESID 54 (Q): C 179.400 179.400 174.989 4.411 RESID 54 (Q): CA 58.000 58.000 54.566 3.434 RESID 54 (Q): H 7.080 7.080 8.563 -1.483 RESID 55 (L): HA 3.990 3.990 4.359 -0.369 RESID 55 (L): C 178.700 178.700 177.864 0.836 RESID 55 (L): CA 57.300 57.300 56.178 1.121 RESID 55 (L): CB 41.300 41.300 42.474 -1.174 RESID 56 (E): N 118.900 118.900 116.373 2.527 RESID 56 (E): HA 3.840 3.840 4.144 -0.304 RESID 56 (E): C 179.100 179.100 177.626 1.474 RESID 56 (E): CA 59.500 59.500 58.590 0.910 RESID 56 (E): CB 29.000 29.000 29.851 -0.851 RESID 56 (E): H 8.150 8.150 8.502 -0.352 RESID 57 (K): N 117.000 117.000 118.660 -1.660 RESID 57 (K): HA 4.070 4.070 4.247 -0.177 RESID 57 (K): C 179.800 179.800 176.569 3.231 RESID 57 (K): CA 59.000 59.000 56.855 2.144 RESID 57 (K): CB 31.900 31.900 33.399 -1.499 RESID 57 (K): H 7.160 7.160 7.502 -0.342 RESID 58 (L): N 119.900 119.900 118.720 1.180 RESID 58 (L): HA 4.200 4.200 3.977 0.223 RESID 58 (L): C 178.700 178.700 177.207 1.493 RESID 58 (L): CA 57.700 57.700 55.461 2.239 RESID 58 (L): CB 41.700 41.700 40.644 1.056 RESID 58 (L): H 7.650 7.650 7.920 -0.270 RESID 59 (A): N 120.700 120.700 122.987 -2.287 RESID 59 (A): HA 3.860 3.860 4.142 -0.282 RESID 59 (A): C 180.000 180.000 177.172 2.828 RESID 59 (A): CA 54.600 54.600 54.620 -0.020 RESID 59 (A): CB 18.000 18.000 19.822 -1.822 RESID 59 (A): H 8.440 8.440 8.050 0.390 RESID 60 (Q): N 113.100 113.100 109.896 3.204 RESID 60 (Q): HA 4.060 4.060 4.601 -0.541 RESID 60 (Q): C 177.800 177.800 173.901 3.899 RESID 60 (Q): CA 57.500 57.500 53.740 3.760 RESID 60 (Q): CB 28.800 28.800 26.239 2.561 RESID 60 (Q): H 7.340 7.340 8.082 -0.742 RESID 61 (Q): HA 4.030 4.030 4.368 -0.338 RESID 61 (Q): C 177.300 177.300 176.486 0.814 RESID 61 (Q): CA 57.800 57.800 57.084 0.716 RESID 61 (Q): CB 29.000 29.000 29.244 -0.244 RESID 62 (Y): N 117.300 117.300 119.032 -1.732 RESID 62 (Y): HA 4.980 4.980 4.273 0.707 RESID 62 (Y): C 175.800 175.800 178.281 -2.481 RESID 62 (Y): CA 57.100 57.100 61.321 -4.221 RESID 62 (Y): CB 37.900 37.900 37.511 0.389 RESID 62 (Y): H 7.950 7.950 8.516 -0.566 RESID 63 (T): N 111.900 111.900 112.475 -0.575 RESID 63 (T): HA 4.190 4.190 3.970 0.220 RESID 63 (T): C 175.700 175.700 176.799 -1.099 RESID 63 (T): CA 64.600 64.600 65.498 -0.898 RESID 63 (T): CB 69.200 69.200 68.462 0.738 RESID 63 (T): H 7.110 7.110 7.626 -0.516 RESID 64 (E): N 117.500 117.500 119.252 -1.752 RESID 64 (E): HA 4.300 4.300 3.999 0.301 RESID 64 (E): C 177.400 177.400 178.988 -1.588 RESID 64 (E): CA 58.000 58.000 59.712 -1.712 RESID 64 (E): CB 30.100 30.100 29.265 0.835 RESID 64 (E): H 8.610 8.610 7.840 0.770 RESID 65 (N): N 113.300 113.300 118.484 -5.184 RESID 65 (N): HA 4.990 4.990 4.411 0.579 RESID 65 (N): C 173.600 173.600 178.133 -4.533 RESID 65 (N): CA 54.000 54.000 56.434 -2.434 RESID 65 (N): CB 41.100 41.100 38.201 2.899 RESID 65 (N): H 8.050 8.050 7.996 0.054 RESID 66 (V): N 119.200 119.200 117.609 1.591 RESID 66 (V): HA 5.540 5.540 3.849 1.691 RESID 66 (V): C 174.900 174.900 178.017 -3.117 RESID 66 (V): CA 59.900 59.900 64.453 -4.553 RESID 66 (V): CB 35.700 35.700 30.777 4.923 RESID 66 (V): H 7.890 7.890 8.049 -0.159 RESID 67 (K): N 127.600 127.600 119.482 8.118 RESID 67 (K): HA 4.560 4.560 3.891 0.669 RESID 67 (K): C 173.600 173.600 178.555 -4.955 RESID 67 (K): CA 54.100 54.100 59.445 -5.345 RESID 67 (K): CB 36.200 36.200 31.751 4.449 RESID 67 (K): H 8.700 8.700 8.392 0.308 RESID 68 (I): N 123.200 123.200 116.112 7.088 RESID 68 (I): HA 4.580 4.580 3.910 0.670 RESID 68 (I): C 173.900 173.900 179.024 -5.124 RESID 68 (I): CA 60.500 60.500 63.717 -3.217 RESID 68 (I): CB 38.500 38.500 37.907 0.593 RESID 68 (I): H 8.770 8.770 7.585 1.185 RESID 69 (Y): N 124.400 124.400 118.875 5.525 RESID 69 (Y): HA 5.660 5.660 4.262 1.398 RESID 69 (Y): CA 55.600 55.600 60.071 -4.471 RESID 69 (Y): CB 43.400 43.400 38.875 4.525 RESID 69 (Y): H 9.060 9.060 7.619 1.441 RESID 73 (I): C 177.400 177.400 173.753 3.647 RESID 73 (I): CA 62.600 62.600 61.191 1.409 RESID 74 (E): N 121.800 121.800 119.047 2.753 RESID 74 (E): HA 4.280 4.280 4.684 -0.404 RESID 74 (E): C 177.800 177.800 174.696 3.104 RESID 74 (E): CA 58.900 58.900 54.956 3.944 RESID 74 (E): CB 29.700 29.700 32.881 -3.181 RESID 74 (E): H 8.560 8.560 7.855 0.705 RESID 75 (D): N 114.200 114.200 123.860 -9.660 RESID 75 (D): C 175.800 175.800 173.967 1.833 RESID 75 (D): CA 54.000 54.000 51.471 2.530 RESID 75 (D): CB 42.800 42.800 45.624 -2.825 RESID 75 (D): H 6.840 6.840 8.956 -2.116 RESID 76 (N): N 118.400 118.400 118.288 0.112 RESID 76 (N): HA 5.020 5.020 5.389 -0.369 RESID 76 (N): C 174.000 174.000 173.429 0.571 RESID 76 (N): CA 53.700 53.700 52.258 1.442 RESID 76 (N): CB 41.600 41.600 41.571 0.029 RESID 76 (N): H 7.600 7.600 8.378 -0.778 RESID 77 (Q): N 122.000 122.000 125.025 -3.025 RESID 77 (Q): HA 4.740 4.740 5.113 -0.373 RESID 77 (Q): C 177.800 177.800 174.285 3.515 RESID 77 (Q): CA 56.400 56.400 53.341 3.059 RESID 77 (Q): CB 30.600 30.600 33.413 -2.813 RESID 77 (Q): H 9.040 9.040 8.896 0.144 RESID 78 (D): N 125.900 125.900 116.559 9.341 RESID 78 (D): HA 4.410 4.410 5.732 -1.322 RESID 78 (D): C 178.900 178.900 174.386 4.514 RESID 78 (D): CA 58.700 58.700 51.979 6.721 RESID 78 (D): CB 40.000 40.000 44.871 -4.871 RESID 78 (D): H 10.210 10.210 8.823 1.387 RESID 79 (V): N 123.800 123.800 117.018 6.782 RESID 79 (V): HA 3.490 3.490 4.813 -1.323 RESID 79 (V): C 178.400 178.400 175.303 3.097 RESID 79 (V): CA 66.500 66.500 60.606 5.894 RESID 79 (V): CB 30.500 30.500 35.321 -4.821 RESID 79 (V): H 8.130 8.130 8.493 -0.363 RESID 80 (A): N 121.800 121.800 126.981 -5.181 RESID 80 (A): HA 3.510 3.510 4.461 -0.951 RESID 80 (A): C 179.600 179.600 175.599 4.001 RESID 80 (A): CA 54.900 54.900 51.904 2.996 RESID 80 (A): CB 17.300 17.300 18.871 -1.571 RESID 80 (A): H 9.250 9.250 8.554 0.696 RESID 81 (T): N 113.200 113.200 113.109 0.091 RESID 81 (T): HA 3.960 3.960 4.566 -0.606 RESID 81 (T): C 177.700 177.700 174.091 3.609 RESID 81 (T): CA 66.400 66.400 60.732 5.668 RESID 81 (T): CB 68.500 68.500 73.252 -4.752 RESID 81 (T): H 7.990 7.990 7.875 0.115 RESID 82 (Q): N 123.800 123.800 122.334 1.466 RESID 82 (Q): HA 3.850 3.850 3.695 0.155 RESID 82 (Q): C 177.900 177.900 175.278 2.622 RESID 82 (Q): CA 58.900 58.900 57.983 0.918 RESID 82 (Q): CB 28.000 28.000 28.934 -0.934 RESID 82 (Q): H 8.170 8.170 8.618 -0.448 RESID 83 (Y): N 112.900 112.900 114.407 -1.507 RESID 83 (Y): HA 4.430 4.430 4.677 -0.247 RESID 83 (Y): C 175.300 175.300 175.775 -0.475 RESID 83 (Y): CA 59.000 59.000 58.690 0.310 RESID 83 (Y): CB 38.500 38.500 38.473 0.027 RESID 83 (Y): H 7.780 7.780 7.967 -0.187 RESID 84 (G): N 110.200 110.200 109.743 0.457 RESID 84 (G): C 175.300 175.300 173.186 2.114 RESID 84 (G): CA 47.100 47.100 45.745 1.355 RESID 84 (G): H 7.670 7.670 8.357 -0.687 RESID 85 (V): N 121.300 121.300 117.975 3.325 RESID 85 (V): HA 3.870 3.870 4.450 -0.580 RESID 85 (V): CA 63.000 63.000 61.773 1.226 RESID 85 (V): CB 30.500 30.500 33.812 -3.312 RESID 85 (V): H 8.500 8.500 7.849 0.651 RESID 90 (T): HA 5.170 5.170 4.063 1.107 RESID 90 (T): C 172.300 172.300 176.439 -4.139 RESID 90 (T): CA 63.500 63.500 64.248 -0.748 RESID 90 (T): CB 73.300 73.300 68.442 4.858 RESID 91 (I): N 126.600 126.600 117.008 9.592 RESID 91 (I): HA 5.590 5.590 4.177 1.413 RESID 91 (I): C 175.900 175.900 176.724 -0.824 RESID 91 (I): CA 58.400 58.400 60.991 -2.591 RESID 91 (I): CB 40.000 40.000 38.103 1.897 RESID 91 (I): H 9.340 9.340 7.577 1.763 RESID 92 (L): N 125.700 125.700 119.801 5.899 RESID 92 (L): HA 5.120 5.120 3.967 1.153 RESID 92 (L): C 176.100 176.100 176.139 -0.039 RESID 92 (L): CA 53.100 53.100 55.080 -1.980 RESID 92 (L): H 9.120 9.120 7.781 1.339 RESID 93 (M): N 117.700 117.700 118.297 -0.597 RESID 93 (M): HA 5.860 5.860 4.770 1.090 RESID 93 (M): C 174.400 174.400 176.152 -1.752 RESID 93 (M): CA 54.400 54.400 53.393 1.007 RESID 93 (M): CB 34.100 34.100 31.762 2.338 RESID 93 (M): H 8.080 8.080 8.186 -0.106 RESID 94 (F): N 123.300 123.300 124.198 -0.898 RESID 94 (F): HA 5.570 5.570 4.253 1.317 RESID 94 (F): C 174.800 174.800 176.369 -1.569 RESID 94 (F): CA 55.900 55.900 59.194 -3.295 RESID 94 (F): CB 44.800 44.800 39.206 5.594 RESID 94 (F): H 9.990 9.990 8.126 1.864 RESID 95 (K): N 117.100 117.100 122.678 -5.578 RESID 95 (K): C 176.500 176.500 174.741 1.759 RESID 95 (K): CA 57.500 57.500 55.457 2.043 RESID 95 (K): CB 37.200 37.200 31.561 5.639 RESID 95 (K): H 8.630 8.630 8.334 0.296 RESID 96 (N): N 130.400 130.400 119.354 11.046 RESID 96 (N): HA 4.820 4.820 4.782 0.038 RESID 96 (N): C 175.900 175.900 172.184 3.716 RESID 96 (N): CA 54.500 54.500 50.577 3.923 RESID 96 (N): CB 36.900 36.900 42.561 -5.661 RESID 96 (N): H 10.190 10.190 7.439 2.751 RESID 97 (G): C 173.700 173.700 172.841 0.859 RESID 97 (G): CA 46.000 46.000 43.940 2.060 RESID 98 (K): N 120.300 120.300 121.647 -1.347 RESID 98 (K): HA 4.740 4.740 4.412 0.328 RESID 98 (K): C 175.500 175.500 174.332 1.168 RESID 98 (K): CA 54.700 54.700 55.687 -0.987 RESID 98 (K): CB 34.200 34.200 36.030 -1.830 RESID 98 (K): H 7.840 7.840 7.521 0.319 RESID 99 (K): N 124.900 124.900 120.758 4.142 RESID 99 (K): HA 3.610 3.610 5.272 -1.662 RESID 99 (K): C 176.300 176.300 174.902 1.398 RESID 99 (K): CA 56.600 56.600 54.575 2.025 RESID 99 (K): CB 31.500 31.500 36.075 -4.575 RESID 99 (K): H 8.880 8.880 8.661 0.219 RESID 100 (L): N 128.800 128.800 123.287 5.513 RESID 100 (L): HA 4.440 4.440 4.564 -0.124 RESID 100 (L): C 177.400 177.400 175.461 1.939 RESID 100 (L): CA 55.300 55.300 53.881 1.419 RESID 100 (L): CB 44.100 44.100 45.112 -1.012 RESID 100 (L): H 9.320 9.320 8.601 0.719 RESID 101 (S): N 109.000 109.000 116.947 -7.947 RESID 101 (S): HA 4.550 4.550 4.679 -0.129 RESID 101 (S): C 172.400 172.400 173.150 -0.750 RESID 101 (S): CA 57.200 57.200 58.107 -0.907 RESID 101 (S): CB 64.400 64.400 63.149 1.251 RESID 101 (S): H 7.260 7.260 8.665 -1.405 RESID 102 (Q): N 119.900 119.900 124.272 -4.372 RESID 102 (Q): HA 5.220 5.220 5.431 -0.211 RESID 102 (Q): C 173.800 173.800 174.935 -1.135 RESID 102 (Q): CA 54.400 54.400 53.646 0.754 RESID 102 (Q): CB 31.800 31.800 32.612 -0.812 RESID 102 (Q): H 8.230 8.230 8.808 -0.578 RESID 103 (V): N 123.800 123.800 120.630 3.170 RESID 103 (V): HA 4.330 4.330 4.323 0.007 RESID 103 (V): C 174.600 174.600 175.355 -0.755 RESID 103 (V): CA 61.700 61.700 62.327 -0.627 RESID 103 (V): CB 34.600 34.600 35.145 -0.545 RESID 103 (V): H 9.310 9.310 8.994 0.316 RESID 104 (I): N 129.400 129.400 127.253 2.147 RESID 104 (I): C 176.400 176.400 175.981 0.419 RESID 104 (I): CA 61.500 61.500 62.492 -0.992 RESID 104 (I): CB 38.700 38.700 36.912 1.788 RESID 104 (I): H 8.970 8.970 8.923 0.047 RESID 105 (G): N 115.400 115.400 103.106 12.294 RESID 105 (G): C 172.700 172.700 173.170 -0.470 RESID 105 (G): CA 43.700 43.700 45.526 -1.826 RESID 105 (G): H 8.500 8.500 8.432 0.068 RESID 106 (A): N 120.200 120.200 121.590 -1.390 RESID 106 (A): HA 4.380 4.380 4.717 -0.337 RESID 106 (A): C 176.300 176.300 175.570 0.730 RESID 106 (A): CA 50.500 50.500 50.156 0.344 RESID 106 (A): CB 18.400 18.400 21.988 -3.588 RESID 106 (A): H 8.360 8.360 7.851 0.509 RESID 107 (D): N 121.100 121.100 123.858 -2.758 RESID 107 (D): HA 4.770 4.770 5.439 -0.669 RESID 107 (D): C 176.600 176.600 175.408 1.192 RESID 107 (D): CA 52.600 52.600 53.881 -1.281 RESID 107 (D): CB 40.600 40.600 41.742 -1.142 RESID 107 (D): H 7.610 7.610 8.695 -1.085 RESID 108 (I): N 125.700 125.700 121.757 3.943 RESID 108 (I): HA 4.010 4.010 4.393 -0.383 RESID 108 (I): C 176.400 176.400 175.951 0.449 RESID 108 (I): CA 60.700 60.700 60.456 0.244 RESID 108 (I): CB 38.300 38.300 38.003 0.297 RESID 108 (I): H 8.550 8.550 8.615 -0.065 RESID 109 (S): N 117.700 117.700 111.744 5.956 RESID 109 (S): HA 4.180 4.180 4.548 -0.368 RESID 109 (S): C 177.300 177.300 171.997 5.303 RESID 109 (S): CA 61.700 61.700 58.082 3.618 RESID 109 (S): CB 62.100 62.100 65.303 -3.203 RESID 109 (S): H 8.330 8.330 7.376 0.954 RESID 110 (K): N 123.200 123.200 120.460 2.740 RESID 110 (K): HA 4.220 4.220 4.638 -0.418 RESID 110 (K): CA 58.100 58.100 55.109 2.991 RESID 110 (K): CB 32.300 32.300 34.633 -2.333 RESID 110 (K): H 7.480 7.480 8.454 -0.974 RESID 111 (I): N 119.300 119.300 125.714 -6.414 RESID 111 (I): HA 4.030 4.030 4.237 -0.207 RESID 111 (I): C 177.200 177.200 174.706 2.494 RESID 111 (I): CA 61.100 61.100 60.890 0.210 RESID 111 (I): CB 37.800 37.800 39.647 -1.847 RESID 111 (I): H 7.640 7.640 8.187 -0.547 RESID 112 (I): N 118.700 118.700 126.345 -7.645 RESID 112 (I): HA 3.430 3.430 4.282 -0.852 RESID 112 (I): C 177.700 177.700 175.844 1.856 RESID 112 (I): CA 66.100 66.100 60.599 5.501 RESID 112 (I): CB 38.500 38.500 38.590 -0.090 RESID 112 (I): H 8.410 8.410 8.372 0.038 RESID 113 (S): N 113.800 113.800 120.788 -6.988 RESID 113 (S): HA 4.200 4.200 4.285 -0.085 RESID 113 (S): C 177.200 177.200 173.061 4.139 RESID 113 (S): CA 62.000 62.000 57.138 4.862 RESID 113 (S): H 7.920 7.920 8.171 -0.251 RESID 114 (E): N 119.400 119.400 120.856 -1.456 RESID 114 (E): HA 4.150 4.150 4.552 -0.402 RESID 114 (E): C 179.900 179.900 175.020 4.880 RESID 114 (E): CA 58.500 58.500 55.904 2.596 RESID 114 (E): CB 27.300 27.300 29.380 -2.080 RESID 114 (E): H 8.010 8.010 8.418 -0.408 RESID 115 (I): N 121.700 121.700 123.166 -1.466 RESID 115 (I): HA 3.380 3.380 4.435 -1.055 RESID 115 (I): C 178.100 178.100 175.666 2.434 RESID 115 (I): CA 66.000 66.000 59.947 6.053 RESID 115 (I): CB 37.700 37.700 38.909 -1.209 RESID 115 (I): H 8.370 8.370 7.893 0.477 RESID 116 (N): N 116.100 116.100 123.914 -7.814 RESID 116 (N): HA 4.330 4.330 4.368 -0.038 RESID 116 (N): C 177.900 177.900 176.217 1.683 RESID 116 (N): CA 55.900 55.900 55.029 0.872 RESID 116 (N): CB 37.600 37.600 38.965 -1.365 RESID 116 (N): H 8.230 8.230 8.758 -0.528 RESID 117 (N): N 115.400 115.400 116.895 -1.495 RESID 117 (N): HA 4.630 4.630 4.439 0.191 RESID 117 (N): C 176.200 176.200 177.430 -1.230 RESID 117 (N): CA 54.300 54.300 56.407 -2.107 RESID 117 (N): CB 39.100 39.100 37.921 1.179 RESID 117 (N): H 7.930 7.930 8.263 -0.333 RESID 118 (N): N 115.400 115.400 121.227 -5.827 RESID 118 (N): HA 5.010 5.010 4.657 0.353 RESID 118 (N): C 174.400 174.400 177.247 -2.847 RESID 118 (N): CA 54.200 54.200 55.238 -1.038 RESID 118 (N): CB 42.200 42.200 38.576 3.624 RESID 118 (N): H 7.710 7.710 7.995 -0.285 RESID 119 (I): N 117.300 117.300 118.395 -1.095 RESID 119 (I): HA 4.320 4.320 3.731 0.589 RESID 119 (I): C 174.900 174.900 177.993 -3.093 RESID 119 (I): CA 62.200 62.200 64.536 -2.336 RESID 119 (I): CB 39.200 39.200 37.477 1.723 RESID 119 (I): H 7.520 7.520 8.067 -0.547 RESID 120 (N): N 124.900 124.900 114.228 10.672 RESID 120 (N): HA 4.510 4.510 4.522 -0.012 RESID 120 (N): CA 55.000 55.000 56.133 -1.133 RESID 120 (N): CB 40.200 40.200 37.840 2.360 RESID 120 (N): H 7.960 7.960 8.127 -0.167 N HA C CA CB H RESID 3 (T): -1.419 ----- 2.395 0.400 -1.432 -0.392 RESID 4 (L): -0.441 ----- 2.390 0.393 -0.375 0.332 RESID 5 (E): -1.985 ----- 1.226 0.344 -1.248 -0.047 RESID 6 (A): -0.748 ----- 1.617 1.567 -2.029 -0.116 RESID 7 (Q): 0.085 ----- 1.270 0.094 -0.162 0.215 RESID 8 (T): -0.216 ----- 0.514 0.403 0.400 0.477 RESID 9 (Q): 5.376 ----- 2.291 0.531 -1.528 0.072 RESID 10 (G): 3.545 ----- ----- -0.986 ----- -0.088 RESID 11 (P): ----- -0.337 0.140 1.753 -1.421 ----- RESID 12 (G): 7.031 ----- ----- -0.642 ----- 0.316 RESID 13 (S): -3.009 -0.133 1.743 0.057 -0.883 -0.140 RESID 14 (M): 1.567 -0.221 ----- 0.398 -0.382 0.961 RESID 15 (I): 0.800 -0.383 -1.507 0.431 -1.652 0.125 RESID 16 (E): 10.192 0.216 -1.856 -2.045 1.448 -0.147 RESID 17 (Q): 2.277 0.711 0.770 -0.088 0.736 0.747 RESID 18 (I): -3.482 ----- 1.328 -2.130 ----- 0.425 RESID 19 (G): ----- ----- 0.542 -1.789 ----- ----- RESID 20 (D): -3.613 -0.027 3.181 3.578 ----- -0.490 RESID 21 (S): -4.873 0.109 ----- 0.476 -0.943 0.355 RESID 22 (E): -0.093 0.192 0.479 -0.881 2.435 -0.460 RESID 23 (F): 1.141 -0.975 0.691 3.846 1.474 -0.704 RESID 24 (D): -9.827 -0.160 3.482 4.524 -3.606 0.181 RESID 25 (N): -1.714 -0.856 1.101 3.786 0.118 ----- RESID 26 (K): -6.212 -0.799 0.096 1.678 -1.487 -1.340 RESID 27 (V): -2.175 -0.331 1.953 2.433 ----- -0.598 RESID 28 (T): -5.809 -0.268 0.489 0.336 -0.313 -1.570 RESID 29 (S): 0.562 0.076 -0.969 -1.287 0.324 0.096 RESID 30 (C): 0.769 -0.541 -1.336 12.085 0.480 -1.091 RESID 31 (N): 3.036 0.886 -0.879 -4.762 0.203 0.818 RESID 32 (D): 1.996 0.613 -2.232 -3.512 2.291 -1.137 RESID 33 (N): -2.272 -0.168 -2.294 -1.563 -0.697 1.414 RESID 34 (I): 5.953 -0.249 -2.696 -3.074 -1.587 0.418 RESID 35 (L): 5.228 0.804 -4.243 -4.606 0.600 -0.265 RESID 36 (I): 9.534 1.152 -1.954 -4.520 2.616 1.781 RESID 37 (L): 8.848 1.035 -1.522 -1.597 2.492 1.770 RESID 38 (V): -2.730 0.646 -1.540 -2.299 3.106 2.030 RESID 39 (D): -1.025 0.443 ----- -2.296 -2.624 0.778 RESID 40 (F): -0.069 ----- ----- ----- ----- 1.037 RESID 53 (P): ----- -0.408 ----- 4.211 -3.397 ----- RESID 54 (Q): -6.371 -0.290 4.411 3.434 ----- -1.483 RESID 55 (L): ----- -0.369 0.836 1.121 -1.174 ----- RESID 56 (E): 2.527 -0.304 1.474 0.910 -0.851 -0.352 RESID 57 (K): -1.660 -0.177 3.231 2.144 -1.499 -0.342 RESID 58 (L): 1.180 0.223 1.493 2.239 1.056 -0.270 RESID 59 (A): -2.287 -0.282 2.828 -0.020 -1.822 0.390 RESID 60 (Q): 3.204 -0.541 3.899 3.760 2.561 -0.742 RESID 61 (Q): ----- -0.338 0.814 0.716 -0.244 ----- RESID 62 (Y): -1.732 0.707 -2.481 -4.221 0.389 -0.566 RESID 63 (T): -0.575 0.220 -1.099 -0.898 0.738 -0.516 RESID 64 (E): -1.752 0.301 -1.588 -1.712 0.835 0.770 RESID 65 (N): -5.184 0.579 -4.533 -2.434 2.899 0.054 RESID 66 (V): 1.591 1.691 -3.117 -4.553 4.923 -0.159 RESID 67 (K): 8.118 0.669 -4.955 -5.345 4.449 0.308 RESID 68 (I): 7.088 0.670 -5.124 -3.217 0.593 1.185 RESID 69 (Y): 5.525 1.398 ----- -4.471 4.525 1.441 RESID 73 (I): ----- ----- 3.647 1.409 ----- ----- RESID 74 (E): 2.753 -0.404 3.104 3.944 -3.181 0.705 RESID 75 (D): -9.660 ----- 1.833 2.530 -2.825 -2.116 RESID 76 (N): 0.112 -0.369 0.571 1.442 0.029 -0.778 RESID 77 (Q): -3.025 -0.373 3.515 3.059 -2.813 0.144 RESID 78 (D): 9.341 -1.322 4.514 6.721 -4.871 1.387 RESID 79 (V): 6.782 -1.323 3.097 5.894 -4.821 -0.363 RESID 80 (A): -5.181 -0.951 4.001 2.996 -1.571 0.696 RESID 81 (T): 0.091 -0.606 3.609 5.668 -4.752 0.115 RESID 82 (Q): 1.466 0.155 2.622 0.918 -0.934 -0.448 RESID 83 (Y): -1.507 -0.247 -0.475 0.310 0.027 -0.187 RESID 84 (G): 0.457 ----- 2.114 1.355 ----- -0.687 RESID 85 (V): 3.325 -0.580 ----- 1.226 -3.312 0.651 RESID 90 (T): ----- 1.107 -4.139 -0.748 4.858 ----- RESID 91 (I): 9.592 1.413 -0.824 -2.591 1.897 1.763 RESID 92 (L): 5.899 1.153 -0.039 -1.980 ----- 1.339 RESID 93 (M): -0.597 1.090 -1.752 1.007 2.338 -0.106 RESID 94 (F): -0.898 1.317 -1.569 -3.295 5.594 1.864 RESID 95 (K): -5.578 ----- 1.759 2.043 5.639 0.296 RESID 96 (N): 11.046 0.038 3.716 3.923 -5.661 2.751 RESID 97 (G): ----- ----- 0.859 2.060 ----- ----- RESID 98 (K): -1.347 0.328 1.168 -0.987 -1.830 0.319 RESID 99 (K): 4.142 -1.662 1.398 2.025 -4.575 0.219 RESID 100 (L): 5.513 -0.124 1.939 1.419 -1.012 0.719 RESID 101 (S): -7.947 -0.129 -0.750 -0.907 1.251 -1.405 RESID 102 (Q): -4.372 -0.211 -1.135 0.754 -0.812 -0.578 RESID 103 (V): 3.170 0.007 -0.755 -0.627 -0.545 0.316 RESID 104 (I): 2.147 ----- 0.419 -0.992 1.788 0.047 RESID 105 (G): 12.294 ----- -0.470 -1.826 ----- 0.068 RESID 106 (A): -1.390 -0.337 0.730 0.344 -3.588 0.509 RESID 107 (D): -2.758 -0.669 1.192 -1.281 -1.142 -1.085 RESID 108 (I): 3.943 -0.383 0.449 0.244 0.297 -0.065 RESID 109 (S): 5.956 -0.368 5.303 3.618 -3.203 0.954 RESID 110 (K): 2.740 -0.418 ----- 2.991 -2.333 -0.974 RESID 111 (I): -6.414 -0.207 2.494 0.210 -1.847 -0.547 RESID 112 (I): -7.645 -0.852 1.856 5.501 -0.090 0.038 RESID 113 (S): -6.988 -0.085 4.139 4.862 ----- -0.251 RESID 114 (E): -1.456 -0.402 4.880 2.596 -2.080 -0.408 RESID 115 (I): -1.466 -1.055 2.434 6.053 -1.209 0.477 RESID 116 (N): -7.814 -0.038 1.683 0.872 -1.365 -0.528 RESID 117 (N): -1.495 0.191 -1.230 -2.107 1.179 -0.333 RESID 118 (N): -5.827 0.353 -2.847 -1.038 3.624 -0.285 RESID 119 (I): -1.095 0.589 -3.093 -2.336 1.723 -0.547 RESID 120 (N): 10.672 -0.012 ----- -1.133 2.360 -0.167 DATA CS_STAT_INFO N RMS: 4.949 ppm Count: 92 Average Difference: -0.454 +/- 4.955 ppm DATA CS_STAT_INFO HA RMS: 0.692 ppm Count: 92 Average Difference: -0.031 +/- 0.695 ppm DATA CS_STAT_INFO C RMS: 2.447 ppm Count: 89 Average Difference: -0.592 +/- 2.387 ppm DATA CS_STAT_INFO CA RMS: 2.948 ppm Count: 99 Average Difference: -0.503 +/- 2.920 ppm DATA CS_STAT_INFO CB RMS: 2.464 ppm Count: 85 Average Difference: 0.205 +/- 2.470 ppm DATA CS_STAT_INFO HN RMS: 0.860 ppm Count: 91 Average Difference: -0.092 +/- 0.859 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 110.514 -0.614 RESID 2 (G): C 174.400 174.400 175.003 -0.603 RESID 2 (G): CA 45.600 45.600 45.939 -0.339 RESID 2 (G): H 8.480 8.480 8.407 0.073 RESID 3 (T): N 113.700 113.700 111.015 2.685 RESID 3 (T): C 174.900 174.900 173.148 1.752 RESID 3 (T): CA 62.400 62.400 61.680 0.720 RESID 3 (T): CB 70.000 70.000 70.819 -0.819 RESID 3 (T): H 8.090 8.090 8.065 0.025 RESID 4 (L): N 124.100 124.100 121.140 2.960 RESID 4 (L): C 177.600 177.600 175.711 1.889 RESID 4 (L): CA 55.700 55.700 54.801 0.899 RESID 4 (L): CB 42.300 42.300 43.366 -1.066 RESID 4 (L): H 8.400 8.400 8.504 -0.104 RESID 5 (E): N 121.600 121.600 123.568 -1.968 RESID 5 (E): C 176.500 176.500 175.235 1.265 RESID 5 (E): CA 57.000 57.000 55.358 1.642 RESID 5 (E): CB 29.900 29.900 30.174 -0.274 RESID 5 (E): H 8.430 8.430 8.684 -0.254 RESID 6 (A): N 124.500 124.500 122.668 1.832 RESID 6 (A): C 177.900 177.900 176.373 1.527 RESID 6 (A): CA 52.900 52.900 51.559 1.341 RESID 6 (A): CB 19.200 19.200 19.793 -0.593 RESID 6 (A): H 8.330 8.330 8.433 -0.103 RESID 7 (Q): N 119.200 119.200 118.492 0.708 RESID 7 (Q): C 176.400 176.400 174.171 2.229 RESID 7 (Q): CA 56.000 56.000 54.844 1.156 RESID 7 (Q): CB 29.200 29.200 31.212 -2.013 RESID 7 (Q): H 8.400 8.400 7.985 0.415 RESID 8 (T): N 115.100 115.100 116.305 -1.205 RESID 8 (T): C 174.500 174.500 174.607 -0.107 RESID 8 (T): CA 62.300 62.300 61.810 0.490 RESID 8 (T): CB 70.000 70.000 71.159 -1.159 RESID 8 (T): H 8.210 8.210 8.550 -0.340 RESID 9 (Q): N 122.300 122.300 120.616 1.684 RESID 9 (Q): C 176.100 176.100 176.790 -0.690 RESID 9 (Q): CA 55.900 55.900 56.682 -0.782 RESID 9 (Q): CB 29.500 29.500 29.391 0.109 RESID 9 (Q): H 8.470 8.470 8.475 -0.005 RESID 10 (G): N 110.300 110.300 108.191 2.109 RESID 10 (G): CA 44.400 44.400 44.899 -0.499 RESID 10 (G): H 8.360 8.360 8.575 -0.215 RESID 11 (P): HA 4.440 4.440 4.409 0.031 RESID 11 (P): C 177.800 177.800 178.217 -0.417 RESID 11 (P): CA 63.300 63.300 63.609 -0.309 RESID 11 (P): CB 32.000 32.000 31.998 0.002 RESID 12 (G): N 109.600 109.600 112.109 -2.509 RESID 12 (G): CA 44.900 44.900 44.893 0.007 RESID 12 (G): H 8.600 8.600 8.110 0.490 RESID 13 (S): N 114.700 114.700 119.748 -5.048 RESID 13 (S): HA 4.510 4.510 4.467 0.043 RESID 13 (S): C 175.300 175.300 174.210 1.090 RESID 13 (S): CA 57.800 57.800 57.799 0.001 RESID 13 (S): CB 62.300 62.300 61.908 0.392 RESID 13 (S): H 8.130 8.130 8.240 -0.110 RESID 14 (M): N 124.300 124.300 126.438 -2.138 RESID 14 (M): HA 4.470 4.470 4.555 -0.085 RESID 14 (M): CA 55.700 55.700 54.808 0.892 RESID 14 (M): CB 32.700 32.700 32.015 0.685 RESID 14 (M): H 9.430 9.430 8.521 0.909 RESID 15 (I): N 122.600 122.600 123.651 -1.051 RESID 15 (I): HA 4.010 4.010 4.219 -0.209 RESID 15 (I): C 175.300 175.300 175.420 -0.120 RESID 15 (I): CA 60.700 60.700 61.395 -0.695 RESID 15 (I): CB 37.500 37.500 37.361 0.139 RESID 15 (I): H 8.520 8.520 8.162 0.358 RESID 16 (E): N 129.300 129.300 123.090 6.210 RESID 16 (E): HA 4.370 4.370 4.422 -0.052 RESID 16 (E): C 175.500 175.500 175.439 0.061 RESID 16 (E): CA 56.100 56.100 56.526 -0.426 RESID 16 (E): CB 31.400 31.400 30.380 1.020 RESID 16 (E): H 8.220 8.220 8.247 -0.027 RESID 17 (Q): N 124.500 124.500 123.445 1.055 RESID 17 (Q): HA 5.120 5.120 4.497 0.623 RESID 17 (Q): C 176.000 176.000 176.454 -0.454 RESID 17 (Q): CA 55.200 55.200 56.197 -0.997 RESID 17 (Q): CB 30.400 30.400 29.738 0.662 RESID 17 (Q): H 8.810 8.810 8.487 0.323 RESID 18 (I): N 118.700 118.700 123.046 -4.346 RESID 18 (I): C 174.400 174.400 174.166 0.234 RESID 18 (I): CA 59.600 59.600 60.520 -0.920 RESID 18 (I): H 8.840 8.840 8.052 0.788 RESID 19 (G): C 174.800 174.800 174.195 0.605 RESID 19 (G): CA 43.100 43.100 44.572 -1.472 RESID 20 (D): N 119.100 119.100 117.576 1.524 RESID 20 (D): HA 4.590 4.590 4.651 -0.061 RESID 20 (D): C 179.900 179.900 175.160 4.740 RESID 20 (D): CA 58.000 58.000 54.011 3.989 RESID 20 (D): H 8.090 8.090 8.286 -0.196 RESID 21 (S): N 112.000 112.000 117.730 -5.730 RESID 21 (S): HA 4.320 4.320 4.715 -0.395 RESID 21 (S): CA 60.700 60.700 57.208 3.492 RESID 21 (S): CB 62.500 62.500 64.854 -2.354 RESID 21 (S): H 8.750 8.750 7.914 0.836 RESID 22 (E): N 119.000 119.000 123.347 -4.347 RESID 22 (E): HA 4.580 4.580 4.246 0.334 RESID 22 (E): C 176.000 176.000 177.154 -1.154 RESID 22 (E): CA 56.200 56.200 57.440 -1.240 RESID 22 (E): CB 31.600 31.600 29.439 2.160 RESID 22 (E): H 7.660 7.660 8.766 -1.106 RESID 23 (F): N 120.900 120.900 118.874 2.026 RESID 23 (F): HA 3.570 3.570 4.414 -0.844 RESID 23 (F): C 176.500 176.500 175.531 0.969 RESID 23 (F): CA 63.100 63.100 57.968 5.132 RESID 23 (F): CB 40.700 40.700 39.181 1.519 RESID 23 (F): H 7.490 7.490 7.812 -0.322 RESID 24 (D): N 118.500 118.500 126.826 -8.326 RESID 24 (D): HA 4.630 4.630 5.077 -0.447 RESID 24 (D): C 178.400 178.400 174.998 3.402 RESID 24 (D): CA 56.700 56.700 52.518 4.182 RESID 24 (D): CB 40.200 40.200 43.893 -3.693 RESID 24 (D): H 8.900 8.900 8.991 -0.091 RESID 25 (N): N 117.200 117.200 119.589 -2.389 RESID 25 (N): HA 4.200 4.200 5.326 -1.126 RESID 25 (N): C 176.400 176.400 175.432 0.968 RESID 25 (N): CA 56.000 56.000 52.694 3.306 RESID 25 (N): CB 39.000 39.000 39.382 -0.382 RESID 26 (K): N 112.800 112.800 118.029 -5.229 RESID 26 (K): HA 4.000 4.000 4.654 -0.654 RESID 26 (K): C 175.500 175.500 175.158 0.342 RESID 26 (K): CA 56.300 56.300 54.422 1.878 RESID 26 (K): CB 33.000 33.000 35.458 -2.458 RESID 26 (K): H 7.730 7.730 7.850 -0.120 RESID 27 (V): N 114.500 114.500 116.427 -1.927 RESID 27 (V): HA 4.040 4.040 4.416 -0.376 RESID 27 (V): C 177.900 177.900 175.364 2.536 RESID 27 (V): CA 63.700 63.700 61.132 2.568 RESID 27 (V): H 7.680 7.680 8.049 -0.369 RESID 28 (T): N 110.000 110.000 114.300 -4.300 RESID 28 (T): HA 3.710 3.710 4.019 -0.309 RESID 28 (T): C 175.800 175.800 175.672 0.128 RESID 28 (T): CA 65.200 65.200 65.340 -0.140 RESID 28 (T): CB 68.100 68.100 68.629 -0.529 RESID 28 (T): H 7.010 7.010 8.756 -1.746 RESID 29 (S): N 113.600 113.600 113.972 -0.372 RESID 29 (S): HA 4.480 4.480 4.389 0.091 RESID 29 (S): C 174.200 174.200 175.249 -1.049 RESID 29 (S): CA 58.500 58.500 60.201 -1.701 RESID 29 (S): CB 63.300 63.300 63.348 -0.048 RESID 29 (S): H 8.350 8.350 8.474 -0.124 RESID 30 (C): N 120.000 120.000 119.160 0.840 RESID 30 (C): HA 4.120 4.120 4.558 -0.438 RESID 30 (C): C 174.200 174.200 175.634 -1.434 RESID 30 (C): CA 69.700 69.700 58.186 11.514 RESID 30 (C): CB 27.800 27.800 27.127 0.673 RESID 30 (C): H 6.810 6.810 7.702 -0.892 RESID 31 (N): N 124.300 124.300 121.317 2.983 RESID 31 (N): HA 5.110 5.110 4.202 0.908 RESID 31 (N): C 174.900 174.900 176.023 -1.123 RESID 31 (N): CA 52.400 52.400 57.057 -4.657 RESID 31 (N): CB 38.500 38.500 38.313 0.187 RESID 31 (N): H 8.760 8.760 8.061 0.699 RESID 32 (D): N 119.000 119.000 116.764 2.236 RESID 32 (D): HA 4.560 4.560 3.760 0.800 RESID 32 (D): C 176.600 176.600 178.066 -1.466 RESID 32 (D): CA 53.500 53.500 56.521 -3.021 RESID 32 (D): CB 42.000 42.000 39.404 2.596 RESID 32 (D): H 7.720 7.720 8.642 -0.922 RESID 33 (N): N 115.400 115.400 118.095 -2.695 RESID 33 (N): HA 4.170 4.170 4.352 -0.182 RESID 33 (N): C 173.700 173.700 176.058 -2.358 RESID 33 (N): CA 54.300 54.300 55.954 -1.654 RESID 33 (N): CB 37.800 37.800 38.706 -0.906 RESID 33 (N): H 9.750 9.750 8.217 1.533 RESID 34 (I): N 120.700 120.700 114.312 6.388 RESID 34 (I): HA 4.020 4.020 4.314 -0.294 RESID 34 (I): C 175.500 175.500 177.215 -1.715 RESID 34 (I): CA 59.400 59.400 62.231 -2.832 RESID 34 (I): CB 37.500 37.500 39.202 -1.702 RESID 34 (I): H 7.850 7.850 7.532 0.318 RESID 35 (L): N 128.400 128.400 121.255 7.145 RESID 35 (L): HA 4.670 4.670 4.206 0.464 RESID 35 (L): C 173.700 173.700 177.627 -3.927 RESID 35 (L): CA 54.900 54.900 58.026 -3.126 RESID 35 (L): CB 42.400 42.400 42.039 0.361 RESID 35 (L): H 8.100 8.100 8.069 0.031 RESID 36 (I): N 128.800 128.800 119.834 8.966 RESID 36 (I): HA 5.050 5.050 3.902 1.148 RESID 36 (I): C 175.800 175.800 177.588 -1.788 RESID 36 (I): CA 59.800 59.800 64.227 -4.426 RESID 36 (I): CB 39.900 39.900 37.338 2.562 RESID 36 (I): H 9.320 9.320 7.532 1.788 RESID 37 (L): N 129.600 129.600 119.949 9.651 RESID 37 (L): HA 5.270 5.270 4.239 1.031 RESID 37 (L): C 175.500 175.500 176.766 -1.266 RESID 37 (L): CA 54.000 54.000 55.644 -1.644 RESID 37 (L): CB 44.800 44.800 42.248 2.552 RESID 37 (L): H 9.400 9.400 7.566 1.834 RESID 38 (V): N 120.100 120.100 123.958 -3.858 RESID 38 (V): HA 4.590 4.590 3.997 0.593 RESID 38 (V): C 174.000 174.000 175.307 -1.307 RESID 38 (V): CA 61.100 61.100 63.067 -1.967 RESID 38 (V): CB 33.500 33.500 29.714 3.786 RESID 38 (V): H 9.440 9.440 7.463 1.977 RESID 39 (D): N 125.600 125.600 125.505 0.095 RESID 39 (D): HA 5.170 5.170 4.717 0.453 RESID 39 (D): CA 51.900 51.900 54.535 -2.635 RESID 39 (D): CB 38.800 38.800 41.127 -2.327 RESID 39 (D): H 9.240 9.240 8.373 0.867 RESID 40 (F): N 119.600 119.600 118.995 0.605 RESID 40 (F): H 8.860 8.860 7.927 0.933 RESID 53 (P): HA 4.410 4.410 4.266 0.144 RESID 53 (P): CA 65.500 65.500 64.390 1.110 RESID 53 (P): CB 30.800 30.800 32.459 -1.659 RESID 54 (Q): N 115.300 115.300 119.212 -3.912 RESID 54 (Q): HA 4.200 4.200 4.585 -0.385 RESID 54 (Q): C 179.400 179.400 173.695 5.705 RESID 54 (Q): CA 58.000 58.000 55.776 2.224 RESID 54 (Q): H 7.080 7.080 8.383 -1.303 RESID 55 (L): HA 3.990 3.990 4.562 -0.572 RESID 55 (L): C 178.700 178.700 176.061 2.639 RESID 55 (L): CA 57.300 57.300 53.951 3.349 RESID 55 (L): CB 41.300 41.300 42.847 -1.547 RESID 56 (E): N 118.900 118.900 120.937 -2.037 RESID 56 (E): HA 3.840 3.840 4.418 -0.578 RESID 56 (E): C 179.100 179.100 177.241 1.859 RESID 56 (E): CA 59.500 59.500 56.990 2.510 RESID 56 (E): CB 29.000 29.000 30.833 -1.833 RESID 56 (E): H 8.150 8.150 8.495 -0.345 RESID 57 (K): N 117.000 117.000 126.905 -9.905 RESID 57 (K): HA 4.070 4.070 4.261 -0.191 RESID 57 (K): C 179.800 179.800 175.974 3.826 RESID 57 (K): CA 59.000 59.000 57.132 1.868 RESID 57 (K): CB 31.900 31.900 33.097 -1.197 RESID 57 (K): H 7.160 7.160 8.981 -1.821 RESID 58 (L): N 119.900 119.900 119.843 0.057 RESID 58 (L): HA 4.200 4.200 4.437 -0.237 RESID 58 (L): C 178.700 178.700 175.408 3.292 RESID 58 (L): CA 57.700 57.700 54.409 3.291 RESID 58 (L): CB 41.700 41.700 43.071 -1.371 RESID 58 (L): H 7.650 7.650 8.117 -0.467 RESID 59 (A): N 120.700 120.700 126.113 -5.413 RESID 59 (A): HA 3.860 3.860 4.734 -0.874 RESID 59 (A): C 180.000 180.000 177.352 2.648 RESID 59 (A): CA 54.600 54.600 51.683 2.917 RESID 59 (A): CB 18.000 18.000 20.293 -2.293 RESID 59 (A): H 8.440 8.440 8.209 0.231 RESID 60 (Q): N 113.100 113.100 119.454 -6.354 RESID 60 (Q): HA 4.060 4.060 4.731 -0.671 RESID 60 (Q): C 177.800 177.800 174.550 3.250 RESID 60 (Q): CA 57.500 57.500 53.609 3.891 RESID 60 (Q): CB 28.800 28.800 28.485 0.315 RESID 60 (Q): H 7.340 7.340 8.453 -1.113 RESID 61 (Q): HA 4.030 4.030 4.310 -0.280 RESID 61 (Q): C 177.300 177.300 176.879 0.421 RESID 61 (Q): CA 57.800 57.800 57.087 0.713 RESID 61 (Q): CB 29.000 29.000 28.870 0.130 RESID 62 (Y): N 117.300 117.300 118.979 -1.679 RESID 62 (Y): HA 4.980 4.980 4.316 0.664 RESID 62 (Y): C 175.800 175.800 178.280 -2.480 RESID 62 (Y): CA 57.100 57.100 61.765 -4.665 RESID 62 (Y): CB 37.900 37.900 37.503 0.397 RESID 62 (Y): H 7.950 7.950 8.777 -0.827 RESID 63 (T): N 111.900 111.900 112.478 -0.578 RESID 63 (T): HA 4.190 4.190 4.049 0.141 RESID 63 (T): C 175.700 175.700 176.939 -1.239 RESID 63 (T): CA 64.600 64.600 65.629 -1.029 RESID 63 (T): CB 69.200 69.200 67.954 1.246 RESID 63 (T): H 7.110 7.110 7.632 -0.522 RESID 64 (E): N 117.500 117.500 118.839 -1.339 RESID 64 (E): HA 4.300 4.300 3.943 0.356 RESID 64 (E): C 177.400 177.400 178.753 -1.353 RESID 64 (E): CA 58.000 58.000 59.666 -1.666 RESID 64 (E): CB 30.100 30.100 29.205 0.895 RESID 64 (E): H 8.610 8.610 7.847 0.763 RESID 65 (N): N 113.300 113.300 118.546 -5.246 RESID 65 (N): HA 4.990 4.990 4.429 0.561 RESID 65 (N): C 173.600 173.600 178.172 -4.572 RESID 65 (N): CA 54.000 54.000 55.825 -1.825 RESID 65 (N): CB 41.100 41.100 38.229 2.871 RESID 65 (N): H 8.050 8.050 8.043 0.007 RESID 66 (V): N 119.200 119.200 117.249 1.951 RESID 66 (V): HA 5.540 5.540 3.860 1.680 RESID 66 (V): C 174.900 174.900 178.098 -3.198 RESID 66 (V): CA 59.900 59.900 64.457 -4.557 RESID 66 (V): CB 35.700 35.700 30.759 4.941 RESID 66 (V): H 7.890 7.890 8.015 -0.125 RESID 67 (K): N 127.600 127.600 118.650 8.950 RESID 67 (K): HA 4.560 4.560 3.925 0.635 RESID 67 (K): C 173.600 173.600 178.257 -4.657 RESID 67 (K): CA 54.100 54.100 59.437 -5.337 RESID 67 (K): CB 36.200 36.200 31.736 4.464 RESID 67 (K): H 8.700 8.700 8.155 0.545 RESID 68 (I): N 123.200 123.200 116.072 7.128 RESID 68 (I): HA 4.580 4.580 3.885 0.695 RESID 68 (I): C 173.900 173.900 178.805 -4.905 RESID 68 (I): CA 60.500 60.500 63.480 -2.980 RESID 68 (I): CB 38.500 38.500 37.990 0.509 RESID 68 (I): H 8.770 8.770 7.469 1.301 RESID 69 (Y): N 124.400 124.400 118.704 5.696 RESID 69 (Y): HA 5.660 5.660 4.253 1.407 RESID 69 (Y): CA 55.600 55.600 60.216 -4.616 RESID 69 (Y): CB 43.400 43.400 38.909 4.491 RESID 69 (Y): H 9.060 9.060 7.475 1.585 RESID 73 (I): C 177.400 177.400 174.154 3.246 RESID 73 (I): CA 62.600 62.600 61.013 1.587 RESID 74 (E): N 121.800 121.800 119.731 2.069 RESID 74 (E): HA 4.280 4.280 4.645 -0.365 RESID 74 (E): C 177.800 177.800 174.440 3.360 RESID 74 (E): CA 58.900 58.900 55.263 3.637 RESID 74 (E): CB 29.700 29.700 33.262 -3.562 RESID 74 (E): H 8.560 8.560 7.885 0.675 RESID 75 (D): N 114.200 114.200 124.217 -10.017 RESID 75 (D): C 175.800 175.800 174.205 1.595 RESID 75 (D): CA 54.000 54.000 51.410 2.590 RESID 75 (D): CB 42.800 42.800 45.381 -2.581 RESID 75 (D): H 6.840 6.840 8.788 -1.948 RESID 76 (N): N 118.400 118.400 117.435 0.965 RESID 76 (N): HA 5.020 5.020 5.468 -0.448 RESID 76 (N): C 174.000 174.000 173.629 0.371 RESID 76 (N): CA 53.700 53.700 52.118 1.581 RESID 76 (N): CB 41.600 41.600 42.754 -1.154 RESID 76 (N): H 7.600 7.600 8.265 -0.665 RESID 77 (Q): N 122.000 122.000 122.941 -0.941 RESID 77 (Q): HA 4.740 4.740 4.937 -0.197 RESID 77 (Q): C 177.800 177.800 174.133 3.667 RESID 77 (Q): CA 56.400 56.400 54.203 2.197 RESID 77 (Q): CB 30.600 30.600 33.626 -3.026 RESID 77 (Q): H 9.040 9.040 9.094 -0.054 RESID 78 (D): N 125.900 125.900 118.636 7.264 RESID 78 (D): HA 4.410 4.410 5.609 -1.199 RESID 78 (D): C 178.900 178.900 174.481 4.419 RESID 78 (D): CA 58.700 58.700 51.799 6.901 RESID 78 (D): CB 40.000 40.000 44.596 -4.596 RESID 78 (D): H 10.210 10.210 9.226 0.984 RESID 79 (V): N 123.800 123.800 117.067 6.733 RESID 79 (V): HA 3.490 3.490 4.414 -0.924 RESID 79 (V): C 178.400 178.400 174.826 3.574 RESID 79 (V): CA 66.500 66.500 60.542 5.958 RESID 79 (V): CB 30.500 30.500 34.940 -4.440 RESID 79 (V): H 8.130 8.130 8.208 -0.078 RESID 80 (A): N 121.800 121.800 123.767 -1.967 RESID 80 (A): HA 3.510 3.510 4.184 -0.674 RESID 80 (A): C 179.600 179.600 176.866 2.734 RESID 80 (A): CA 54.900 54.900 51.998 2.902 RESID 80 (A): CB 17.300 17.300 20.467 -3.167 RESID 80 (A): H 9.250 9.250 8.522 0.728 RESID 81 (T): N 113.200 113.200 111.411 1.789 RESID 81 (T): HA 3.960 3.960 4.491 -0.531 RESID 81 (T): C 177.700 177.700 173.553 4.147 RESID 81 (T): CA 66.400 66.400 60.288 6.112 RESID 81 (T): CB 68.500 68.500 67.694 0.807 RESID 81 (T): H 7.990 7.990 7.510 0.480 RESID 82 (Q): N 123.800 123.800 122.763 1.037 RESID 82 (Q): HA 3.850 3.850 4.141 -0.291 RESID 82 (Q): C 177.900 177.900 176.515 1.385 RESID 82 (Q): CA 58.900 58.900 56.587 2.313 RESID 82 (Q): CB 28.000 28.000 28.398 -0.398 RESID 82 (Q): H 8.170 8.170 8.167 0.003 RESID 83 (Y): N 112.900 112.900 119.389 -6.489 RESID 83 (Y): HA 4.430 4.430 4.403 0.027 RESID 83 (Y): C 175.300 175.300 175.071 0.229 RESID 83 (Y): CA 59.000 59.000 59.451 -0.451 RESID 83 (Y): CB 38.500 38.500 38.463 0.037 RESID 83 (Y): H 7.780 7.780 8.286 -0.506 RESID 84 (G): N 110.200 110.200 106.773 3.427 RESID 84 (G): C 175.300 175.300 172.924 2.376 RESID 84 (G): CA 47.100 47.100 45.046 2.054 RESID 84 (G): H 7.670 7.670 7.501 0.169 RESID 85 (V): N 121.300 121.300 121.794 -0.494 RESID 85 (V): HA 3.870 3.870 4.450 -0.580 RESID 85 (V): CA 63.000 63.000 61.814 1.186 RESID 85 (V): CB 30.500 30.500 34.622 -4.122 RESID 85 (V): H 8.500 8.500 8.051 0.449 RESID 90 (T): HA 5.170 5.170 4.003 1.167 RESID 90 (T): C 172.300 172.300 176.346 -4.046 RESID 90 (T): CA 63.500 63.500 64.602 -1.102 RESID 90 (T): CB 73.300 73.300 68.406 4.894 RESID 91 (I): N 126.600 126.600 116.756 9.844 RESID 91 (I): HA 5.590 5.590 4.143 1.447 RESID 91 (I): C 175.900 175.900 176.814 -0.914 RESID 91 (I): CA 58.400 58.400 61.151 -2.751 RESID 91 (I): CB 40.000 40.000 38.183 1.817 RESID 91 (I): H 9.340 9.340 7.634 1.706 RESID 92 (L): N 125.700 125.700 117.836 7.864 RESID 92 (L): HA 5.120 5.120 3.944 1.176 RESID 92 (L): C 176.100 176.100 176.468 -0.368 RESID 92 (L): CA 53.100 53.100 55.329 -2.229 RESID 92 (L): H 9.120 9.120 7.709 1.411 RESID 93 (M): N 117.700 117.700 120.457 -2.757 RESID 93 (M): HA 5.860 5.860 4.466 1.394 RESID 93 (M): C 174.400 174.400 177.644 -3.244 RESID 93 (M): CA 54.400 54.400 55.728 -1.328 RESID 93 (M): CB 34.100 34.100 32.861 1.239 RESID 93 (M): H 8.080 8.080 8.109 -0.029 RESID 94 (F): N 123.300 123.300 119.207 4.093 RESID 94 (F): HA 5.570 5.570 3.733 1.837 RESID 94 (F): C 174.800 174.800 174.470 0.330 RESID 94 (F): CA 55.900 55.900 58.073 -2.173 RESID 94 (F): CB 44.800 44.800 38.618 6.182 RESID 94 (F): H 9.990 9.990 7.888 2.102 RESID 95 (K): N 117.100 117.100 118.904 -1.804 RESID 95 (K): C 176.500 176.500 174.453 2.047 RESID 95 (K): CA 57.500 57.500 55.770 1.730 RESID 95 (K): CB 37.200 37.200 33.794 3.406 RESID 95 (K): H 8.630 8.630 7.190 1.440 RESID 96 (N): N 130.400 130.400 116.444 13.956 RESID 96 (N): HA 4.820 4.820 4.488 0.332 RESID 96 (N): C 175.900 175.900 173.600 2.300 RESID 96 (N): CA 54.500 54.500 52.803 1.698 RESID 96 (N): CB 36.900 36.900 38.759 -1.859 RESID 96 (N): H 10.190 10.190 8.435 1.755 RESID 97 (G): C 173.700 173.700 174.041 -0.341 RESID 97 (G): CA 46.000 46.000 44.793 1.207 RESID 98 (K): N 120.300 120.300 124.100 -3.800 RESID 98 (K): HA 4.740 4.740 4.523 0.217 RESID 98 (K): C 175.500 175.500 175.952 -0.452 RESID 98 (K): CA 54.700 54.700 56.946 -2.246 RESID 98 (K): CB 34.200 34.200 34.808 -0.608 RESID 98 (K): H 7.840 7.840 8.277 -0.437 RESID 99 (K): N 124.900 124.900 125.634 -0.734 RESID 99 (K): HA 3.610 3.610 4.814 -1.204 RESID 99 (K): C 176.300 176.300 175.030 1.270 RESID 99 (K): CA 56.600 56.600 55.296 1.304 RESID 99 (K): CB 31.500 31.500 33.821 -2.321 RESID 99 (K): H 8.880 8.880 8.855 0.025 RESID 100 (L): N 128.800 128.800 126.966 1.834 RESID 100 (L): HA 4.440 4.440 4.617 -0.177 RESID 100 (L): C 177.400 177.400 175.723 1.677 RESID 100 (L): CA 55.300 55.300 53.380 1.920 RESID 100 (L): CB 44.100 44.100 44.511 -0.411 RESID 100 (L): H 9.320 9.320 8.589 0.731 RESID 101 (S): N 109.000 109.000 117.919 -8.919 RESID 101 (S): HA 4.550 4.550 5.022 -0.472 RESID 101 (S): C 172.400 172.400 173.503 -1.103 RESID 101 (S): CA 57.200 57.200 57.985 -0.785 RESID 101 (S): CB 64.400 64.400 64.210 0.190 RESID 101 (S): H 7.260 7.260 8.917 -1.657 RESID 102 (Q): N 119.900 119.900 123.654 -3.754 RESID 102 (Q): HA 5.220 5.220 5.585 -0.365 RESID 102 (Q): C 173.800 173.800 174.837 -1.037 RESID 102 (Q): CA 54.400 54.400 53.716 0.684 RESID 102 (Q): CB 31.800 31.800 33.481 -1.681 RESID 102 (Q): H 8.230 8.230 8.900 -0.670 RESID 103 (V): N 123.800 123.800 120.556 3.244 RESID 103 (V): HA 4.330 4.330 4.392 -0.062 RESID 103 (V): C 174.600 174.600 175.388 -0.788 RESID 103 (V): CA 61.700 61.700 62.536 -0.836 RESID 103 (V): CB 34.600 34.600 34.816 -0.216 RESID 103 (V): H 9.310 9.310 9.147 0.163 RESID 104 (I): N 129.400 129.400 128.040 1.360 RESID 104 (I): C 176.400 176.400 176.239 0.161 RESID 104 (I): CA 61.500 61.500 62.215 -0.716 RESID 104 (I): CB 38.700 38.700 36.830 1.870 RESID 104 (I): H 8.970 8.970 9.085 -0.115 RESID 105 (G): N 115.400 115.400 103.739 11.661 RESID 105 (G): C 172.700 172.700 173.650 -0.950 RESID 105 (G): CA 43.700 43.700 45.842 -2.142 RESID 105 (G): H 8.500 8.500 8.522 -0.022 RESID 106 (A): N 120.200 120.200 121.267 -1.067 RESID 106 (A): HA 4.380 4.380 4.726 -0.346 RESID 106 (A): C 176.300 176.300 175.657 0.643 RESID 106 (A): CA 50.500 50.500 50.241 0.259 RESID 106 (A): CB 18.400 18.400 22.988 -4.588 RESID 106 (A): H 8.360 8.360 7.776 0.584 RESID 107 (D): N 121.100 121.100 122.041 -0.941 RESID 107 (D): HA 4.770 4.770 5.299 -0.529 RESID 107 (D): C 176.600 176.600 175.291 1.309 RESID 107 (D): CA 52.600 52.600 53.095 -0.495 RESID 107 (D): CB 40.600 40.600 42.058 -1.458 RESID 107 (D): H 7.610 7.610 8.564 -0.954 RESID 108 (I): N 125.700 125.700 120.085 5.615 RESID 108 (I): HA 4.010 4.010 4.435 -0.425 RESID 108 (I): C 176.400 176.400 175.652 0.748 RESID 108 (I): CA 60.700 60.700 60.544 0.156 RESID 108 (I): CB 38.300 38.300 38.147 0.153 RESID 108 (I): H 8.550 8.550 8.315 0.235 RESID 109 (S): N 117.700 117.700 110.917 6.783 RESID 109 (S): HA 4.180 4.180 4.556 -0.376 RESID 109 (S): C 177.300 177.300 171.840 5.460 RESID 109 (S): CA 61.700 61.700 57.956 3.744 RESID 109 (S): CB 62.100 62.100 65.058 -2.958 RESID 109 (S): H 8.330 8.330 7.414 0.916 RESID 110 (K): N 123.200 123.200 120.487 2.713 RESID 110 (K): HA 4.220 4.220 5.010 -0.790 RESID 110 (K): CA 58.100 58.100 55.146 2.954 RESID 110 (K): CB 32.300 32.300 34.417 -2.117 RESID 110 (K): H 7.480 7.480 8.354 -0.874 RESID 111 (I): N 119.300 119.300 125.886 -6.586 RESID 111 (I): HA 4.030 4.030 4.157 -0.127 RESID 111 (I): C 177.200 177.200 174.714 2.486 RESID 111 (I): CA 61.100 61.100 61.505 -0.406 RESID 111 (I): CB 37.800 37.800 39.349 -1.549 RESID 111 (I): H 7.640 7.640 8.135 -0.495 RESID 112 (I): N 118.700 118.700 125.800 -7.100 RESID 112 (I): HA 3.430 3.430 4.254 -0.824 RESID 112 (I): C 177.700 177.700 176.071 1.629 RESID 112 (I): CA 66.100 66.100 60.677 5.423 RESID 112 (I): CB 38.500 38.500 38.154 0.346 RESID 112 (I): H 8.410 8.410 8.368 0.042 RESID 113 (S): N 113.800 113.800 123.441 -9.641 RESID 113 (S): HA 4.200 4.200 4.338 -0.138 RESID 113 (S): C 177.200 177.200 172.577 4.623 RESID 113 (S): CA 62.000 62.000 57.708 4.292 RESID 113 (S): H 7.920 7.920 8.599 -0.679 RESID 114 (E): N 119.400 119.400 122.341 -2.941 RESID 114 (E): HA 4.150 4.150 4.598 -0.448 RESID 114 (E): C 179.900 179.900 174.920 4.980 RESID 114 (E): CA 58.500 58.500 56.022 2.478 RESID 114 (E): CB 27.300 27.300 30.359 -3.059 RESID 114 (E): H 8.010 8.010 8.501 -0.491 RESID 115 (I): N 121.700 121.700 125.417 -3.717 RESID 115 (I): HA 3.380 3.380 4.399 -1.019 RESID 115 (I): C 178.100 178.100 175.712 2.388 RESID 115 (I): CA 66.000 66.000 61.255 4.745 RESID 115 (I): CB 37.700 37.700 40.874 -3.174 RESID 115 (I): H 8.370 8.370 8.226 0.144 RESID 116 (N): N 116.100 116.100 123.585 -7.485 RESID 116 (N): HA 4.330 4.330 4.373 -0.043 RESID 116 (N): C 177.900 177.900 176.129 1.771 RESID 116 (N): CA 55.900 55.900 55.458 0.442 RESID 116 (N): CB 37.600 37.600 38.921 -1.321 RESID 116 (N): H 8.230 8.230 8.776 -0.546 RESID 117 (N): N 115.400 115.400 116.097 -0.697 RESID 117 (N): HA 4.630 4.630 4.426 0.204 RESID 117 (N): C 176.200 176.200 177.406 -1.206 RESID 117 (N): CA 54.300 54.300 55.869 -1.569 RESID 117 (N): CB 39.100 39.100 37.921 1.179 RESID 117 (N): H 7.930 7.930 8.509 -0.579 RESID 118 (N): N 115.400 115.400 121.231 -5.831 RESID 118 (N): HA 5.010 5.010 4.682 0.328 RESID 118 (N): C 174.400 174.400 177.472 -3.072 RESID 118 (N): CA 54.200 54.200 55.076 -0.876 RESID 118 (N): CB 42.200 42.200 38.840 3.360 RESID 118 (N): H 7.710 7.710 7.638 0.072 RESID 119 (I): N 117.300 117.300 117.629 -0.329 RESID 119 (I): HA 4.320 4.320 3.782 0.538 RESID 119 (I): C 174.900 174.900 177.972 -3.072 RESID 119 (I): CA 62.200 62.200 64.988 -2.788 RESID 119 (I): CB 39.200 39.200 37.424 1.776 RESID 119 (I): H 7.520 7.520 8.080 -0.560 RESID 120 (N): N 124.900 124.900 114.303 10.597 RESID 120 (N): HA 4.510 4.510 4.550 -0.040 RESID 120 (N): CA 55.000 55.000 56.066 -1.066 RESID 120 (N): CB 40.200 40.200 37.948 2.252 RESID 120 (N): H 7.960 7.960 8.071 -0.111 N HA C CA CB H RESID 3 (T): 2.685 ----- 1.752 0.720 -0.819 0.025 RESID 4 (L): 2.960 ----- 1.889 0.899 -1.066 -0.104 RESID 5 (E): -1.968 ----- 1.265 1.642 -0.274 -0.254 RESID 6 (A): 1.832 ----- 1.527 1.341 -0.593 -0.103 RESID 7 (Q): 0.708 ----- 2.229 1.156 -2.013 0.415 RESID 8 (T): -1.205 ----- -0.107 0.490 -1.159 -0.340 RESID 9 (Q): 1.684 ----- -0.690 -0.782 0.109 -0.005 RESID 10 (G): 2.109 ----- ----- -0.499 ----- -0.215 RESID 11 (P): ----- 0.031 -0.417 -0.309 0.002 ----- RESID 12 (G): -2.509 ----- ----- 0.007 ----- 0.490 RESID 13 (S): -5.048 0.043 1.090 0.001 0.392 -0.110 RESID 14 (M): -2.138 -0.085 ----- 0.892 0.685 0.909 RESID 15 (I): -1.051 -0.209 -0.120 -0.695 0.139 0.358 RESID 16 (E): 6.210 -0.052 0.061 -0.426 1.020 -0.027 RESID 17 (Q): 1.055 0.623 -0.454 -0.997 0.662 0.323 RESID 18 (I): -4.346 ----- 0.234 -0.920 ----- 0.788 RESID 19 (G): ----- ----- 0.605 -1.472 ----- ----- RESID 20 (D): 1.524 -0.061 4.740 3.989 ----- -0.196 RESID 21 (S): -5.730 -0.395 ----- 3.492 -2.354 0.836 RESID 22 (E): -4.347 0.334 -1.154 -1.240 2.160 -1.106 RESID 23 (F): 2.026 -0.844 0.969 5.132 1.519 -0.322 RESID 24 (D): -8.326 -0.447 3.402 4.182 -3.693 -0.091 RESID 25 (N): -2.389 -1.126 0.968 3.306 -0.382 ----- RESID 26 (K): -5.229 -0.654 0.342 1.878 -2.458 -0.120 RESID 27 (V): -1.927 -0.376 2.536 2.568 ----- -0.369 RESID 28 (T): -4.300 -0.309 0.128 -0.140 -0.529 -1.746 RESID 29 (S): -0.372 0.091 -1.049 -1.701 -0.048 -0.124 RESID 30 (C): 0.840 -0.438 -1.434 11.514 0.673 -0.892 RESID 31 (N): 2.983 0.908 -1.123 -4.657 0.187 0.699 RESID 32 (D): 2.236 0.800 -1.466 -3.021 2.596 -0.922 RESID 33 (N): -2.695 -0.182 -2.358 -1.654 -0.906 1.533 RESID 34 (I): 6.388 -0.294 -1.715 -2.832 -1.702 0.318 RESID 35 (L): 7.145 0.464 -3.927 -3.126 0.361 0.031 RESID 36 (I): 8.966 1.148 -1.788 -4.426 2.562 1.788 RESID 37 (L): 9.651 1.031 -1.266 -1.644 2.552 1.834 RESID 38 (V): -3.858 0.593 -1.307 -1.967 3.786 1.977 RESID 39 (D): 0.095 0.453 ----- -2.635 -2.327 0.867 RESID 40 (F): 0.605 ----- ----- ----- ----- 0.933 RESID 53 (P): ----- 0.144 ----- 1.110 -1.659 ----- RESID 54 (Q): -3.912 -0.385 5.705 2.224 ----- -1.303 RESID 55 (L): ----- -0.572 2.639 3.349 -1.547 ----- RESID 56 (E): -2.037 -0.578 1.859 2.510 -1.833 -0.345 RESID 57 (K): -9.905 -0.191 3.826 1.868 -1.197 -1.821 RESID 58 (L): 0.057 -0.237 3.292 3.291 -1.371 -0.467 RESID 59 (A): -5.413 -0.874 2.648 2.917 -2.293 0.231 RESID 60 (Q): -6.354 -0.671 3.250 3.891 0.315 -1.113 RESID 61 (Q): ----- -0.280 0.421 0.713 0.130 ----- RESID 62 (Y): -1.679 0.664 -2.480 -4.665 0.397 -0.827 RESID 63 (T): -0.578 0.141 -1.239 -1.029 1.246 -0.522 RESID 64 (E): -1.339 0.356 -1.353 -1.666 0.895 0.763 RESID 65 (N): -5.246 0.561 -4.572 -1.825 2.871 0.007 RESID 66 (V): 1.951 1.680 -3.198 -4.557 4.941 -0.125 RESID 67 (K): 8.950 0.635 -4.657 -5.337 4.464 0.545 RESID 68 (I): 7.128 0.695 -4.905 -2.980 0.509 1.301 RESID 69 (Y): 5.696 1.407 ----- -4.616 4.491 1.585 RESID 73 (I): ----- ----- 3.246 1.587 ----- ----- RESID 74 (E): 2.069 -0.365 3.360 3.637 -3.562 0.675 RESID 75 (D): -10.017 ----- 1.595 2.590 -2.581 -1.948 RESID 76 (N): 0.965 -0.448 0.371 1.581 -1.154 -0.665 RESID 77 (Q): -0.941 -0.197 3.667 2.197 -3.026 -0.054 RESID 78 (D): 7.264 -1.199 4.419 6.901 -4.596 0.984 RESID 79 (V): 6.733 -0.924 3.574 5.958 -4.440 -0.078 RESID 80 (A): -1.967 -0.674 2.734 2.902 -3.167 0.728 RESID 81 (T): 1.789 -0.531 4.147 6.112 0.807 0.480 RESID 82 (Q): 1.037 -0.291 1.385 2.313 -0.398 0.003 RESID 83 (Y): -6.489 0.027 0.229 -0.451 0.037 -0.506 RESID 84 (G): 3.427 ----- 2.376 2.054 ----- 0.169 RESID 85 (V): -0.494 -0.580 ----- 1.186 -4.122 0.449 RESID 90 (T): ----- 1.167 -4.046 -1.102 4.894 ----- RESID 91 (I): 9.844 1.447 -0.914 -2.751 1.817 1.706 RESID 92 (L): 7.864 1.176 -0.368 -2.229 ----- 1.411 RESID 93 (M): -2.757 1.394 -3.244 -1.328 1.239 -0.029 RESID 94 (F): 4.093 1.837 0.330 -2.173 6.182 2.102 RESID 95 (K): -1.804 ----- 2.047 1.730 3.406 1.440 RESID 96 (N): 13.956 0.332 2.300 1.698 -1.859 1.755 RESID 97 (G): ----- ----- -0.341 1.207 ----- ----- RESID 98 (K): -3.800 0.217 -0.452 -2.246 -0.608 -0.437 RESID 99 (K): -0.734 -1.204 1.270 1.304 -2.321 0.025 RESID 100 (L): 1.834 -0.177 1.677 1.920 -0.411 0.731 RESID 101 (S): -8.919 -0.472 -1.103 -0.785 0.190 -1.657 RESID 102 (Q): -3.754 -0.365 -1.037 0.684 -1.681 -0.670 RESID 103 (V): 3.244 -0.062 -0.788 -0.836 -0.216 0.163 RESID 104 (I): 1.360 ----- 0.161 -0.716 1.870 -0.115 RESID 105 (G): 11.661 ----- -0.950 -2.142 ----- -0.022 RESID 106 (A): -1.067 -0.346 0.643 0.259 -4.588 0.584 RESID 107 (D): -0.941 -0.529 1.309 -0.495 -1.458 -0.954 RESID 108 (I): 5.615 -0.425 0.748 0.156 0.153 0.235 RESID 109 (S): 6.783 -0.376 5.460 3.744 -2.958 0.916 RESID 110 (K): 2.713 -0.790 ----- 2.954 -2.117 -0.874 RESID 111 (I): -6.586 -0.127 2.486 -0.406 -1.549 -0.495 RESID 112 (I): -7.100 -0.824 1.629 5.423 0.346 0.042 RESID 113 (S): -9.641 -0.138 4.623 4.292 ----- -0.679 RESID 114 (E): -2.941 -0.448 4.980 2.478 -3.059 -0.491 RESID 115 (I): -3.717 -1.019 2.388 4.745 -3.174 0.144 RESID 116 (N): -7.485 -0.043 1.771 0.442 -1.321 -0.546 RESID 117 (N): -0.697 0.204 -1.206 -1.569 1.179 -0.579 RESID 118 (N): -5.831 0.328 -3.072 -0.876 3.360 0.072 RESID 119 (I): -0.329 0.538 -3.072 -2.788 1.776 -0.560 RESID 120 (N): 10.597 -0.040 ----- -1.066 2.252 -0.111 DATA CS_STAT_INFO N RMS: 5.116 ppm Count: 92 Average Difference: -0.063 +/- 5.144 ppm DATA CS_STAT_INFO HA RMS: 0.654 ppm Count: 92 Average Difference: 0.004 +/- 0.658 ppm DATA CS_STAT_INFO C RMS: 2.456 ppm Count: 89 Average Difference: -0.543 +/- 2.409 ppm DATA CS_STAT_INFO CA RMS: 2.888 ppm Count: 99 Average Difference: -0.515 +/- 2.856 ppm DATA CS_STAT_INFO CB RMS: 2.308 ppm Count: 85 Average Difference: 0.181 +/- 2.315 ppm DATA CS_STAT_INFO HN RMS: 0.859 ppm Count: 91 Average Difference: -0.092 +/- 0.859 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 110.086 -0.186 RESID 2 (G): C 174.400 174.400 174.017 0.383 RESID 2 (G): CA 45.600 45.600 45.202 0.398 RESID 2 (G): H 8.480 8.480 8.461 0.019 RESID 3 (T): N 113.700 113.700 115.580 -1.880 RESID 3 (T): C 174.900 174.900 174.097 0.803 RESID 3 (T): CA 62.400 62.400 63.312 -0.912 RESID 3 (T): CB 70.000 70.000 69.356 0.644 RESID 3 (T): H 8.090 8.090 8.470 -0.380 RESID 4 (L): N 124.100 124.100 118.633 5.467 RESID 4 (L): C 177.600 177.600 176.008 1.592 RESID 4 (L): CA 55.700 55.700 56.104 -0.404 RESID 4 (L): CB 42.300 42.300 42.729 -0.429 RESID 4 (L): H 8.400 8.400 8.061 0.339 RESID 5 (E): N 121.600 121.600 117.640 3.960 RESID 5 (E): C 176.500 176.500 175.841 0.659 RESID 5 (E): CA 57.000 57.000 56.125 0.875 RESID 5 (E): CB 29.900 29.900 32.210 -2.310 RESID 5 (E): H 8.430 8.430 8.628 -0.198 RESID 6 (A): N 124.500 124.500 122.848 1.652 RESID 6 (A): C 177.900 177.900 175.727 2.173 RESID 6 (A): CA 52.900 52.900 51.364 1.536 RESID 6 (A): CB 19.200 19.200 20.159 -0.959 RESID 6 (A): H 8.330 8.330 8.484 -0.154 RESID 7 (Q): N 119.200 119.200 119.049 0.151 RESID 7 (Q): C 176.400 176.400 174.559 1.841 RESID 7 (Q): CA 56.000 56.000 55.099 0.902 RESID 7 (Q): CB 29.200 29.200 30.769 -1.569 RESID 7 (Q): H 8.400 8.400 8.220 0.180 RESID 8 (T): N 115.100 115.100 113.822 1.278 RESID 8 (T): C 174.500 174.500 174.157 0.343 RESID 8 (T): CA 62.300 62.300 61.666 0.634 RESID 8 (T): CB 70.000 70.000 71.472 -1.472 RESID 8 (T): H 8.210 8.210 8.544 -0.334 RESID 9 (Q): N 122.300 122.300 121.396 0.904 RESID 9 (Q): C 176.100 176.100 176.414 -0.314 RESID 9 (Q): CA 55.900 55.900 57.072 -1.172 RESID 9 (Q): CB 29.500 29.500 29.239 0.261 RESID 9 (Q): H 8.470 8.470 8.468 0.002 RESID 10 (G): N 110.300 110.300 108.653 1.647 RESID 10 (G): CA 44.400 44.400 44.803 -0.403 RESID 10 (G): H 8.360 8.360 8.348 0.012 RESID 11 (P): HA 4.440 4.440 4.764 -0.324 RESID 11 (P): C 177.800 177.800 176.477 1.323 RESID 11 (P): CA 63.300 63.300 63.275 0.025 RESID 11 (P): CB 32.000 32.000 32.387 -0.387 RESID 12 (G): N 109.600 109.600 109.841 -0.241 RESID 12 (G): CA 44.900 44.900 45.094 -0.194 RESID 12 (G): H 8.600 8.600 8.738 -0.138 RESID 13 (S): N 114.700 114.700 114.751 -0.051 RESID 13 (S): HA 4.510 4.510 4.084 0.426 RESID 13 (S): C 175.300 175.300 173.441 1.859 RESID 13 (S): CA 57.800 57.800 58.920 -1.120 RESID 13 (S): CB 62.300 62.300 62.589 -0.289 RESID 13 (S): H 8.130 8.130 8.500 -0.370 RESID 14 (M): N 124.300 124.300 117.645 6.655 RESID 14 (M): HA 4.470 4.470 4.313 0.157 RESID 14 (M): CA 55.700 55.700 56.837 -1.137 RESID 14 (M): CB 32.700 32.700 32.790 -0.090 RESID 14 (M): H 9.430 9.430 8.178 1.252 RESID 15 (I): N 122.600 122.600 119.004 3.596 RESID 15 (I): HA 4.010 4.010 4.338 -0.328 RESID 15 (I): C 175.300 175.300 175.674 -0.374 RESID 15 (I): CA 60.700 60.700 60.307 0.393 RESID 15 (I): CB 37.500 37.500 39.444 -1.944 RESID 15 (I): H 8.520 8.520 7.725 0.795 RESID 16 (E): N 129.300 129.300 122.438 6.862 RESID 16 (E): HA 4.370 4.370 4.211 0.159 RESID 16 (E): C 175.500 175.500 175.895 -0.395 RESID 16 (E): CA 56.100 56.100 57.868 -1.768 RESID 16 (E): CB 31.400 31.400 29.971 1.429 RESID 16 (E): H 8.220 8.220 8.473 -0.253 RESID 17 (Q): N 124.500 124.500 124.642 -0.142 RESID 17 (Q): HA 5.120 5.120 4.414 0.706 RESID 17 (Q): C 176.000 176.000 174.211 1.789 RESID 17 (Q): CA 55.200 55.200 56.245 -1.046 RESID 17 (Q): CB 30.400 30.400 30.242 0.158 RESID 17 (Q): H 8.810 8.810 8.360 0.450 RESID 18 (I): N 118.700 118.700 124.838 -6.138 RESID 18 (I): C 174.400 174.400 173.982 0.418 RESID 18 (I): CA 59.600 59.600 61.244 -1.644 RESID 18 (I): H 8.840 8.840 8.336 0.504 RESID 19 (G): C 174.800 174.800 174.483 0.317 RESID 19 (G): CA 43.100 43.100 44.512 -1.412 RESID 20 (D): N 119.100 119.100 118.596 0.504 RESID 20 (D): HA 4.590 4.590 4.629 -0.039 RESID 20 (D): C 179.900 179.900 176.016 3.884 RESID 20 (D): CA 58.000 58.000 54.034 3.966 RESID 20 (D): H 8.090 8.090 8.755 -0.665 RESID 21 (S): N 112.000 112.000 114.154 -2.154 RESID 21 (S): HA 4.320 4.320 4.851 -0.531 RESID 21 (S): CA 60.700 60.700 57.352 3.348 RESID 21 (S): CB 62.500 62.500 64.257 -1.757 RESID 21 (S): H 8.750 8.750 7.584 1.166 RESID 22 (E): N 119.000 119.000 122.540 -3.540 RESID 22 (E): HA 4.580 4.580 4.520 0.060 RESID 22 (E): C 176.000 176.000 174.675 1.325 RESID 22 (E): CA 56.200 56.200 56.726 -0.526 RESID 22 (E): CB 31.600 31.600 30.971 0.629 RESID 22 (E): H 7.660 7.660 8.377 -0.717 RESID 23 (F): N 120.900 120.900 124.076 -3.176 RESID 23 (F): HA 3.570 3.570 4.451 -0.881 RESID 23 (F): C 176.500 176.500 175.303 1.197 RESID 23 (F): CA 63.100 63.100 58.518 4.582 RESID 23 (F): CB 40.700 40.700 39.456 1.244 RESID 23 (F): H 7.490 7.490 8.458 -0.968 RESID 24 (D): N 118.500 118.500 128.820 -10.320 RESID 24 (D): HA 4.630 4.630 4.920 -0.290 RESID 24 (D): C 178.400 178.400 175.295 3.105 RESID 24 (D): CA 56.700 56.700 52.264 4.436 RESID 24 (D): CB 40.200 40.200 43.523 -3.323 RESID 24 (D): H 8.900 8.900 8.913 -0.013 RESID 25 (N): N 117.200 117.200 120.856 -3.656 RESID 25 (N): HA 4.200 4.200 5.154 -0.954 RESID 25 (N): C 176.400 176.400 175.281 1.119 RESID 25 (N): CA 56.000 56.000 52.467 3.533 RESID 25 (N): CB 39.000 39.000 38.878 0.122 RESID 26 (K): N 112.800 112.800 118.254 -5.454 RESID 26 (K): HA 4.000 4.000 4.625 -0.625 RESID 26 (K): C 175.500 175.500 175.385 0.115 RESID 26 (K): CA 56.300 56.300 54.634 1.666 RESID 26 (K): CB 33.000 33.000 34.891 -1.891 RESID 26 (K): H 7.730 7.730 7.857 -0.127 RESID 27 (V): N 114.500 114.500 117.489 -2.989 RESID 27 (V): HA 4.040 4.040 4.429 -0.389 RESID 27 (V): C 177.900 177.900 175.936 1.964 RESID 27 (V): CA 63.700 63.700 60.777 2.923 RESID 27 (V): H 7.680 7.680 8.260 -0.580 RESID 28 (T): N 110.000 110.000 115.374 -5.374 RESID 28 (T): HA 3.710 3.710 4.017 -0.307 RESID 28 (T): C 175.800 175.800 175.789 0.011 RESID 28 (T): CA 65.200 65.200 65.439 -0.239 RESID 28 (T): CB 68.100 68.100 68.513 -0.413 RESID 28 (T): H 7.010 7.010 8.577 -1.567 RESID 29 (S): N 113.600 113.600 113.932 -0.332 RESID 29 (S): HA 4.480 4.480 4.306 0.174 RESID 29 (S): C 174.200 174.200 175.628 -1.428 RESID 29 (S): CA 58.500 58.500 59.992 -1.492 RESID 29 (S): CB 63.300 63.300 62.975 0.325 RESID 29 (S): H 8.350 8.350 8.342 0.008 RESID 30 (C): N 120.000 120.000 120.336 -0.336 RESID 30 (C): HA 4.120 4.120 4.374 -0.254 RESID 30 (C): C 174.200 174.200 176.353 -2.153 RESID 30 (C): CA 69.700 69.700 59.322 10.378 RESID 30 (C): CB 27.800 27.800 26.522 1.278 RESID 30 (C): H 6.810 6.810 7.296 -0.486 RESID 31 (N): N 124.300 124.300 120.364 3.936 RESID 31 (N): HA 5.110 5.110 4.189 0.921 RESID 31 (N): C 174.900 174.900 176.024 -1.124 RESID 31 (N): CA 52.400 52.400 57.033 -4.633 RESID 31 (N): CB 38.500 38.500 38.334 0.166 RESID 31 (N): H 8.760 8.760 8.254 0.506 RESID 32 (D): N 119.000 119.000 116.490 2.510 RESID 32 (D): HA 4.560 4.560 3.934 0.626 RESID 32 (D): C 176.600 176.600 178.719 -2.119 RESID 32 (D): CA 53.500 53.500 56.480 -2.980 RESID 32 (D): CB 42.000 42.000 39.697 2.303 RESID 32 (D): H 7.720 7.720 8.790 -1.070 RESID 33 (N): N 115.400 115.400 118.972 -3.572 RESID 33 (N): HA 4.170 4.170 4.380 -0.210 RESID 33 (N): C 173.700 173.700 175.921 -2.221 RESID 33 (N): CA 54.300 54.300 55.906 -1.606 RESID 33 (N): CB 37.800 37.800 38.807 -1.007 RESID 33 (N): H 9.750 9.750 7.906 1.844 RESID 34 (I): N 120.700 120.700 114.594 6.106 RESID 34 (I): HA 4.020 4.020 4.296 -0.276 RESID 34 (I): C 175.500 175.500 176.866 -1.366 RESID 34 (I): CA 59.400 59.400 62.154 -2.754 RESID 34 (I): CB 37.500 37.500 39.191 -1.691 RESID 34 (I): H 7.850 7.850 7.598 0.252 RESID 35 (L): N 128.400 128.400 120.845 7.555 RESID 35 (L): HA 4.670 4.670 4.115 0.555 RESID 35 (L): C 173.700 173.700 178.700 -5.000 RESID 35 (L): CA 54.900 54.900 58.085 -3.185 RESID 35 (L): CB 42.400 42.400 41.650 0.750 RESID 35 (L): H 8.100 8.100 8.006 0.094 RESID 36 (I): N 128.800 128.800 121.283 7.517 RESID 36 (I): HA 5.050 5.050 3.875 1.175 RESID 36 (I): C 175.800 175.800 177.216 -1.416 RESID 36 (I): CA 59.800 59.800 64.419 -4.619 RESID 36 (I): CB 39.900 39.900 37.053 2.847 RESID 36 (I): H 9.320 9.320 7.691 1.629 RESID 37 (L): N 129.600 129.600 120.290 9.310 RESID 37 (L): HA 5.270 5.270 4.230 1.040 RESID 37 (L): C 175.500 175.500 176.722 -1.222 RESID 37 (L): CA 54.000 54.000 55.096 -1.096 RESID 37 (L): CB 44.800 44.800 42.025 2.775 RESID 37 (L): H 9.400 9.400 7.739 1.661 RESID 38 (V): N 120.100 120.100 124.340 -4.240 RESID 38 (V): HA 4.590 4.590 3.916 0.674 RESID 38 (V): C 174.000 174.000 175.359 -1.359 RESID 38 (V): CA 61.100 61.100 63.457 -2.357 RESID 38 (V): CB 33.500 33.500 31.934 1.566 RESID 38 (V): H 9.440 9.440 7.579 1.861 RESID 39 (D): N 125.600 125.600 126.728 -1.128 RESID 39 (D): HA 5.170 5.170 4.617 0.553 RESID 39 (D): CA 51.900 51.900 54.119 -2.219 RESID 39 (D): CB 38.800 38.800 40.385 -1.585 RESID 39 (D): H 9.240 9.240 8.377 0.863 RESID 40 (F): N 119.600 119.600 119.692 -0.092 RESID 40 (F): H 8.860 8.860 7.841 1.019 RESID 53 (P): HA 4.410 4.410 4.303 0.107 RESID 53 (P): CA 65.500 65.500 62.392 3.108 RESID 53 (P): CB 30.800 30.800 33.060 -2.260 RESID 54 (Q): N 115.300 115.300 120.975 -5.675 RESID 54 (Q): HA 4.200 4.200 4.459 -0.259 RESID 54 (Q): C 179.400 179.400 174.329 5.071 RESID 54 (Q): CA 58.000 58.000 54.894 3.106 RESID 54 (Q): H 7.080 7.080 8.152 -1.072 RESID 55 (L): HA 3.990 3.990 4.331 -0.341 RESID 55 (L): C 178.700 178.700 175.429 3.271 RESID 55 (L): CA 57.300 57.300 54.193 3.107 RESID 55 (L): CB 41.300 41.300 42.973 -1.673 RESID 56 (E): N 118.900 118.900 116.638 2.262 RESID 56 (E): HA 3.840 3.840 4.800 -0.960 RESID 56 (E): C 179.100 179.100 175.483 3.617 RESID 56 (E): CA 59.500 59.500 55.220 4.280 RESID 56 (E): CB 29.000 29.000 31.849 -2.849 RESID 56 (E): H 8.150 8.150 8.186 -0.036 RESID 57 (K): N 117.000 117.000 121.496 -4.496 RESID 57 (K): HA 4.070 4.070 4.531 -0.461 RESID 57 (K): C 179.800 179.800 175.021 4.779 RESID 57 (K): CA 59.000 59.000 56.238 2.762 RESID 57 (K): CB 31.900 31.900 33.891 -1.990 RESID 57 (K): H 7.160 7.160 8.509 -1.349 RESID 58 (L): N 119.900 119.900 123.527 -3.627 RESID 58 (L): HA 4.200 4.200 4.549 -0.349 RESID 58 (L): C 178.700 178.700 176.063 2.637 RESID 58 (L): CA 57.700 57.700 56.376 1.324 RESID 58 (L): CB 41.700 41.700 42.588 -0.888 RESID 58 (L): H 7.650 7.650 8.785 -1.135 RESID 59 (A): N 120.700 120.700 129.790 -9.090 RESID 59 (A): HA 3.860 3.860 4.320 -0.460 RESID 59 (A): C 180.000 180.000 175.829 4.171 RESID 59 (A): CA 54.600 54.600 51.965 2.635 RESID 59 (A): CB 18.000 18.000 18.528 -0.528 RESID 59 (A): H 8.440 8.440 8.642 -0.202 RESID 60 (Q): N 113.100 113.100 117.431 -4.331 RESID 60 (Q): HA 4.060 4.060 4.238 -0.178 RESID 60 (Q): C 177.800 177.800 174.815 2.985 RESID 60 (Q): CA 57.500 57.500 55.791 1.709 RESID 60 (Q): CB 28.800 28.800 26.477 2.323 RESID 60 (Q): H 7.340 7.340 8.483 -1.143 RESID 61 (Q): HA 4.030 4.030 4.301 -0.271 RESID 61 (Q): C 177.300 177.300 176.839 0.461 RESID 61 (Q): CA 57.800 57.800 57.281 0.519 RESID 61 (Q): CB 29.000 29.000 29.160 -0.160 RESID 62 (Y): N 117.300 117.300 119.263 -1.963 RESID 62 (Y): HA 4.980 4.980 4.245 0.735 RESID 62 (Y): C 175.800 175.800 178.245 -2.445 RESID 62 (Y): CA 57.100 57.100 61.764 -4.664 RESID 62 (Y): CB 37.900 37.900 37.331 0.569 RESID 62 (Y): H 7.950 7.950 8.531 -0.581 RESID 63 (T): N 111.900 111.900 112.351 -0.451 RESID 63 (T): HA 4.190 4.190 4.032 0.158 RESID 63 (T): C 175.700 175.700 176.975 -1.275 RESID 63 (T): CA 64.600 64.600 65.526 -0.926 RESID 63 (T): CB 69.200 69.200 67.804 1.396 RESID 63 (T): H 7.110 7.110 7.620 -0.510 RESID 64 (E): N 117.500 117.500 119.038 -1.538 RESID 64 (E): HA 4.300 4.300 3.958 0.342 RESID 64 (E): C 177.400 177.400 178.968 -1.568 RESID 64 (E): CA 58.000 58.000 59.768 -1.768 RESID 64 (E): CB 30.100 30.100 29.212 0.888 RESID 64 (E): H 8.610 8.610 7.863 0.747 RESID 65 (N): N 113.300 113.300 118.376 -5.076 RESID 65 (N): HA 4.990 4.990 4.442 0.548 RESID 65 (N): C 173.600 173.600 178.331 -4.731 RESID 65 (N): CA 54.000 54.000 56.035 -2.035 RESID 65 (N): CB 41.100 41.100 38.065 3.035 RESID 65 (N): H 8.050 8.050 8.179 -0.129 RESID 66 (V): N 119.200 119.200 117.492 1.708 RESID 66 (V): HA 5.540 5.540 3.908 1.632 RESID 66 (V): C 174.900 174.900 177.996 -3.096 RESID 66 (V): CA 59.900 59.900 64.267 -4.367 RESID 66 (V): CB 35.700 35.700 30.843 4.857 RESID 66 (V): H 7.890 7.890 8.071 -0.181 RESID 67 (K): N 127.600 127.600 119.594 8.006 RESID 67 (K): HA 4.560 4.560 3.899 0.661 RESID 67 (K): C 173.600 173.600 178.547 -4.947 RESID 67 (K): CA 54.100 54.100 59.408 -5.308 RESID 67 (K): CB 36.200 36.200 31.747 4.453 RESID 67 (K): H 8.700 8.700 8.235 0.465 RESID 68 (I): N 123.200 123.200 115.882 7.318 RESID 68 (I): HA 4.580 4.580 3.890 0.690 RESID 68 (I): C 173.900 173.900 178.941 -5.041 RESID 68 (I): CA 60.500 60.500 63.548 -3.048 RESID 68 (I): CB 38.500 38.500 37.985 0.515 RESID 68 (I): H 8.770 8.770 7.733 1.037 RESID 69 (Y): N 124.400 124.400 118.566 5.834 RESID 69 (Y): HA 5.660 5.660 4.284 1.376 RESID 69 (Y): CA 55.600 55.600 59.970 -4.370 RESID 69 (Y): CB 43.400 43.400 38.943 4.457 RESID 69 (Y): H 9.060 9.060 7.512 1.548 RESID 73 (I): C 177.400 177.400 174.116 3.284 RESID 73 (I): CA 62.600 62.600 60.973 1.627 RESID 74 (E): N 121.800 121.800 120.059 1.741 RESID 74 (E): HA 4.280 4.280 4.853 -0.573 RESID 74 (E): C 177.800 177.800 174.793 3.007 RESID 74 (E): CA 58.900 58.900 54.854 4.046 RESID 74 (E): CB 29.700 29.700 32.720 -3.020 RESID 74 (E): H 8.560 8.560 7.879 0.681 RESID 75 (D): N 114.200 114.200 124.398 -10.198 RESID 75 (D): C 175.800 175.800 174.212 1.588 RESID 75 (D): CA 54.000 54.000 51.326 2.674 RESID 75 (D): CB 42.800 42.800 45.273 -2.473 RESID 75 (D): H 6.840 6.840 8.945 -2.105 RESID 76 (N): N 118.400 118.400 117.393 1.007 RESID 76 (N): HA 5.020 5.020 5.372 -0.352 RESID 76 (N): C 174.000 174.000 173.343 0.657 RESID 76 (N): CA 53.700 53.700 52.297 1.403 RESID 76 (N): CB 41.600 41.600 42.471 -0.872 RESID 76 (N): H 7.600 7.600 8.316 -0.716 RESID 77 (Q): N 122.000 122.000 123.876 -1.876 RESID 77 (Q): HA 4.740 4.740 4.851 -0.111 RESID 77 (Q): C 177.800 177.800 174.292 3.508 RESID 77 (Q): CA 56.400 56.400 54.358 2.042 RESID 77 (Q): CB 30.600 30.600 32.849 -2.249 RESID 77 (Q): H 9.040 9.040 8.887 0.153 RESID 78 (D): N 125.900 125.900 120.449 5.451 RESID 78 (D): HA 4.410 4.410 5.755 -1.345 RESID 78 (D): C 178.900 178.900 174.675 4.225 RESID 78 (D): CA 58.700 58.700 51.450 7.250 RESID 78 (D): CB 40.000 40.000 44.107 -4.107 RESID 78 (D): H 10.210 10.210 8.423 1.787 RESID 79 (V): N 123.800 123.800 118.613 5.187 RESID 79 (V): HA 3.490 3.490 4.478 -0.988 RESID 79 (V): C 178.400 178.400 175.700 2.700 RESID 79 (V): CA 66.500 66.500 60.126 6.374 RESID 79 (V): CB 30.500 30.500 33.996 -3.496 RESID 79 (V): H 8.130 8.130 8.537 -0.407 RESID 80 (A): N 121.800 121.800 127.567 -5.767 RESID 80 (A): HA 3.510 3.510 4.249 -0.739 RESID 80 (A): C 179.600 179.600 177.513 2.087 RESID 80 (A): CA 54.900 54.900 54.996 -0.096 RESID 80 (A): CB 17.300 17.300 19.778 -2.478 RESID 80 (A): H 9.250 9.250 8.705 0.545 RESID 81 (T): N 113.200 113.200 109.094 4.106 RESID 81 (T): HA 3.960 3.960 4.800 -0.840 RESID 81 (T): C 177.700 177.700 173.916 3.784 RESID 81 (T): CA 66.400 66.400 59.925 6.475 RESID 81 (T): CB 68.500 68.500 67.796 0.704 RESID 81 (T): H 7.990 7.990 7.640 0.350 RESID 82 (Q): N 123.800 123.800 123.905 -0.105 RESID 82 (Q): HA 3.850 3.850 4.498 -0.648 RESID 82 (Q): C 177.900 177.900 176.443 1.457 RESID 82 (Q): CA 58.900 58.900 57.779 1.121 RESID 82 (Q): CB 28.000 28.000 28.603 -0.603 RESID 82 (Q): H 8.170 8.170 8.484 -0.314 RESID 83 (Y): N 112.900 112.900 118.499 -5.599 RESID 83 (Y): HA 4.430 4.430 4.587 -0.157 RESID 83 (Y): C 175.300 175.300 175.378 -0.078 RESID 83 (Y): CA 59.000 59.000 59.139 -0.139 RESID 83 (Y): CB 38.500 38.500 37.881 0.619 RESID 83 (Y): H 7.780 7.780 8.359 -0.579 RESID 84 (G): N 110.200 110.200 107.328 2.872 RESID 84 (G): C 175.300 175.300 172.831 2.469 RESID 84 (G): CA 47.100 47.100 44.895 2.205 RESID 84 (G): H 7.670 7.670 7.636 0.034 RESID 85 (V): N 121.300 121.300 117.919 3.381 RESID 85 (V): HA 3.870 3.870 4.450 -0.580 RESID 85 (V): CA 63.000 63.000 61.747 1.253 RESID 85 (V): CB 30.500 30.500 34.708 -4.208 RESID 85 (V): H 8.500 8.500 7.536 0.964 RESID 90 (T): HA 5.170 5.170 3.983 1.187 RESID 90 (T): C 172.300 172.300 176.556 -4.256 RESID 90 (T): CA 63.500 63.500 64.726 -1.226 RESID 90 (T): CB 73.300 73.300 68.667 4.633 RESID 91 (I): N 126.600 126.600 116.769 9.831 RESID 91 (I): HA 5.590 5.590 4.095 1.495 RESID 91 (I): C 175.900 175.900 176.599 -0.699 RESID 91 (I): CA 58.400 58.400 61.349 -2.949 RESID 91 (I): CB 40.000 40.000 38.134 1.866 RESID 91 (I): H 9.340 9.340 7.562 1.778 RESID 92 (L): N 125.700 125.700 118.865 6.835 RESID 92 (L): HA 5.120 5.120 3.990 1.130 RESID 92 (L): C 176.100 176.100 175.893 0.207 RESID 92 (L): CA 53.100 53.100 54.620 -1.520 RESID 92 (L): H 9.120 9.120 7.546 1.574 RESID 93 (M): N 117.700 117.700 118.227 -0.527 RESID 93 (M): HA 5.860 5.860 4.633 1.227 RESID 93 (M): C 174.400 174.400 174.640 -0.240 RESID 93 (M): CA 54.400 54.400 53.811 0.589 RESID 93 (M): CB 34.100 34.100 32.326 1.774 RESID 93 (M): H 8.080 8.080 8.106 -0.026 RESID 94 (F): N 123.300 123.300 125.918 -2.618 RESID 94 (F): HA 5.570 5.570 4.395 1.175 RESID 94 (F): C 174.800 174.800 175.717 -0.917 RESID 94 (F): CA 55.900 55.900 59.226 -3.326 RESID 94 (F): CB 44.800 44.800 39.552 5.248 RESID 94 (F): H 9.990 9.990 8.373 1.617 RESID 95 (K): N 117.100 117.100 122.270 -5.170 RESID 95 (K): C 176.500 176.500 174.969 1.531 RESID 95 (K): CA 57.500 57.500 55.550 1.950 RESID 95 (K): CB 37.200 37.200 31.664 5.536 RESID 95 (K): H 8.630 8.630 8.250 0.380 RESID 96 (N): N 130.400 130.400 120.051 10.349 RESID 96 (N): HA 4.820 4.820 4.916 -0.096 RESID 96 (N): C 175.900 175.900 172.733 3.167 RESID 96 (N): CA 54.500 54.500 50.991 3.509 RESID 96 (N): CB 36.900 36.900 41.856 -4.956 RESID 96 (N): H 10.190 10.190 7.929 2.261 RESID 97 (G): C 173.700 173.700 173.463 0.237 RESID 97 (G): CA 46.000 46.000 44.572 1.429 RESID 98 (K): N 120.300 120.300 125.073 -4.773 RESID 98 (K): HA 4.740 4.740 4.709 0.031 RESID 98 (K): C 175.500 175.500 175.409 0.091 RESID 98 (K): CA 54.700 54.700 55.557 -0.857 RESID 98 (K): CB 34.200 34.200 36.579 -2.379 RESID 98 (K): H 7.840 7.840 8.169 -0.329 RESID 99 (K): N 124.900 124.900 122.435 2.465 RESID 99 (K): HA 3.610 3.610 5.045 -1.435 RESID 99 (K): C 176.300 176.300 175.042 1.258 RESID 99 (K): CA 56.600 56.600 55.054 1.546 RESID 99 (K): CB 31.500 31.500 35.520 -4.020 RESID 99 (K): H 8.880 8.880 8.774 0.106 RESID 100 (L): N 128.800 128.800 126.341 2.459 RESID 100 (L): HA 4.440 4.440 4.624 -0.184 RESID 100 (L): C 177.400 177.400 175.586 1.814 RESID 100 (L): CA 55.300 55.300 53.720 1.580 RESID 100 (L): CB 44.100 44.100 45.183 -1.083 RESID 100 (L): H 9.320 9.320 8.586 0.734 RESID 101 (S): N 109.000 109.000 118.193 -9.193 RESID 101 (S): HA 4.550 4.550 5.022 -0.472 RESID 101 (S): C 172.400 172.400 173.495 -1.095 RESID 101 (S): CA 57.200 57.200 58.039 -0.839 RESID 101 (S): CB 64.400 64.400 64.066 0.334 RESID 101 (S): H 7.260 7.260 8.644 -1.384 RESID 102 (Q): N 119.900 119.900 123.926 -4.026 RESID 102 (Q): HA 5.220 5.220 5.224 -0.004 RESID 102 (Q): C 173.800 173.800 174.608 -0.808 RESID 102 (Q): CA 54.400 54.400 54.050 0.350 RESID 102 (Q): CB 31.800 31.800 33.213 -1.413 RESID 102 (Q): H 8.230 8.230 8.965 -0.735 RESID 103 (V): N 123.800 123.800 120.550 3.250 RESID 103 (V): HA 4.330 4.330 4.341 -0.011 RESID 103 (V): C 174.600 174.600 175.349 -0.749 RESID 103 (V): CA 61.700 61.700 62.323 -0.623 RESID 103 (V): CB 34.600 34.600 34.917 -0.317 RESID 103 (V): H 9.310 9.310 8.988 0.322 RESID 104 (I): N 129.400 129.400 127.765 1.635 RESID 104 (I): C 176.400 176.400 176.224 0.176 RESID 104 (I): CA 61.500 61.500 62.342 -0.842 RESID 104 (I): CB 38.700 38.700 36.866 1.834 RESID 104 (I): H 8.970 8.970 8.897 0.073 RESID 105 (G): N 115.400 115.400 103.146 12.254 RESID 105 (G): C 172.700 172.700 173.378 -0.678 RESID 105 (G): CA 43.700 43.700 45.635 -1.935 RESID 105 (G): H 8.500 8.500 8.589 -0.089 RESID 106 (A): N 120.200 120.200 122.840 -2.640 RESID 106 (A): HA 4.380 4.380 4.736 -0.356 RESID 106 (A): C 176.300 176.300 175.769 0.531 RESID 106 (A): CA 50.500 50.500 50.640 -0.140 RESID 106 (A): CB 18.400 18.400 22.485 -4.085 RESID 106 (A): H 8.360 8.360 7.863 0.497 RESID 107 (D): N 121.100 121.100 123.936 -2.836 RESID 107 (D): HA 4.770 4.770 4.909 -0.139 RESID 107 (D): C 176.600 176.600 175.978 0.622 RESID 107 (D): CA 52.600 52.600 54.557 -1.957 RESID 107 (D): CB 40.600 40.600 40.919 -0.319 RESID 107 (D): H 7.610 7.610 8.772 -1.162 RESID 108 (I): N 125.700 125.700 122.081 3.619 RESID 108 (I): HA 4.010 4.010 4.432 -0.422 RESID 108 (I): C 176.400 176.400 176.077 0.323 RESID 108 (I): CA 60.700 60.700 60.934 -0.234 RESID 108 (I): CB 38.300 38.300 38.043 0.257 RESID 108 (I): H 8.550 8.550 8.205 0.345 RESID 109 (S): N 117.700 117.700 110.436 7.264 RESID 109 (S): HA 4.180 4.180 4.528 -0.348 RESID 109 (S): C 177.300 177.300 171.996 5.304 RESID 109 (S): CA 61.700 61.700 58.102 3.598 RESID 109 (S): CB 62.100 62.100 65.231 -3.131 RESID 109 (S): H 8.330 8.330 7.418 0.912 RESID 110 (K): N 123.200 123.200 120.363 2.837 RESID 110 (K): HA 4.220 4.220 4.901 -0.681 RESID 110 (K): CA 58.100 58.100 55.088 3.012 RESID 110 (K): CB 32.300 32.300 34.294 -1.994 RESID 110 (K): H 7.480 7.480 8.510 -1.030 RESID 111 (I): N 119.300 119.300 125.603 -6.303 RESID 111 (I): HA 4.030 4.030 4.258 -0.228 RESID 111 (I): C 177.200 177.200 174.816 2.384 RESID 111 (I): CA 61.100 61.100 60.939 0.161 RESID 111 (I): CB 37.800 37.800 39.422 -1.622 RESID 111 (I): H 7.640 7.640 8.098 -0.458 RESID 112 (I): N 118.700 118.700 125.308 -6.608 RESID 112 (I): HA 3.430 3.430 4.251 -0.821 RESID 112 (I): C 177.700 177.700 176.222 1.478 RESID 112 (I): CA 66.100 66.100 60.640 5.460 RESID 112 (I): CB 38.500 38.500 38.564 -0.064 RESID 112 (I): H 8.410 8.410 8.381 0.029 RESID 113 (S): N 113.800 113.800 123.198 -9.398 RESID 113 (S): HA 4.200 4.200 4.193 0.007 RESID 113 (S): C 177.200 177.200 172.433 4.767 RESID 113 (S): CA 62.000 62.000 57.343 4.657 RESID 113 (S): H 7.920 7.920 8.275 -0.355 RESID 114 (E): N 119.400 119.400 120.982 -1.582 RESID 114 (E): HA 4.150 4.150 4.567 -0.417 RESID 114 (E): C 179.900 179.900 175.073 4.827 RESID 114 (E): CA 58.500 58.500 56.204 2.296 RESID 114 (E): CB 27.300 27.300 29.860 -2.559 RESID 114 (E): H 8.010 8.010 8.370 -0.360 RESID 115 (I): N 121.700 121.700 125.835 -4.135 RESID 115 (I): HA 3.380 3.380 4.414 -1.034 RESID 115 (I): C 178.100 178.100 175.602 2.498 RESID 115 (I): CA 66.000 66.000 61.063 4.937 RESID 115 (I): CB 37.700 37.700 39.787 -2.087 RESID 115 (I): H 8.370 8.370 8.060 0.310 RESID 116 (N): N 116.100 116.100 122.898 -6.798 RESID 116 (N): HA 4.330 4.330 4.361 -0.031 RESID 116 (N): C 177.900 177.900 175.890 2.010 RESID 116 (N): CA 55.900 55.900 55.385 0.515 RESID 116 (N): CB 37.600 37.600 38.867 -1.266 RESID 116 (N): H 8.230 8.230 8.515 -0.285 RESID 117 (N): N 115.400 115.400 115.909 -0.509 RESID 117 (N): HA 4.630 4.630 4.425 0.205 RESID 117 (N): C 176.200 176.200 176.946 -0.746 RESID 117 (N): CA 54.300 54.300 55.860 -1.560 RESID 117 (N): CB 39.100 39.100 38.032 1.068 RESID 117 (N): H 7.930 7.930 8.376 -0.446 RESID 118 (N): N 115.400 115.400 121.266 -5.866 RESID 118 (N): HA 5.010 5.010 4.611 0.399 RESID 118 (N): C 174.400 174.400 177.208 -2.808 RESID 118 (N): CA 54.200 54.200 55.104 -0.904 RESID 118 (N): CB 42.200 42.200 38.116 4.084 RESID 118 (N): H 7.710 7.710 7.604 0.106 RESID 119 (I): N 117.300 117.300 117.936 -0.636 RESID 119 (I): HA 4.320 4.320 3.775 0.545 RESID 119 (I): C 174.900 174.900 177.742 -2.842 RESID 119 (I): CA 62.200 62.200 64.951 -2.751 RESID 119 (I): CB 39.200 39.200 37.515 1.685 RESID 119 (I): H 7.520 7.520 7.996 -0.476 RESID 120 (N): N 124.900 124.900 114.360 10.540 RESID 120 (N): HA 4.510 4.510 4.536 -0.026 RESID 120 (N): CA 55.000 55.000 56.186 -1.186 RESID 120 (N): CB 40.200 40.200 37.935 2.265 RESID 120 (N): H 7.960 7.960 8.061 -0.101 N HA C CA CB H RESID 3 (T): -1.880 ----- 0.803 -0.912 0.644 -0.380 RESID 4 (L): 5.467 ----- 1.592 -0.404 -0.429 0.339 RESID 5 (E): 3.960 ----- 0.659 0.875 -2.310 -0.198 RESID 6 (A): 1.652 ----- 2.173 1.536 -0.959 -0.154 RESID 7 (Q): 0.151 ----- 1.841 0.902 -1.569 0.180 RESID 8 (T): 1.278 ----- 0.343 0.634 -1.472 -0.334 RESID 9 (Q): 0.904 ----- -0.314 -1.172 0.261 0.002 RESID 10 (G): 1.647 ----- ----- -0.403 ----- 0.012 RESID 11 (P): ----- -0.324 1.323 0.025 -0.387 ----- RESID 12 (G): -0.241 ----- ----- -0.194 ----- -0.138 RESID 13 (S): -0.051 0.426 1.859 -1.120 -0.289 -0.370 RESID 14 (M): 6.655 0.157 ----- -1.137 -0.090 1.252 RESID 15 (I): 3.596 -0.328 -0.374 0.393 -1.944 0.795 RESID 16 (E): 6.862 0.159 -0.395 -1.768 1.429 -0.253 RESID 17 (Q): -0.142 0.706 1.789 -1.046 0.158 0.450 RESID 18 (I): -6.138 ----- 0.418 -1.644 ----- 0.504 RESID 19 (G): ----- ----- 0.317 -1.412 ----- ----- RESID 20 (D): 0.504 -0.039 3.884 3.966 ----- -0.665 RESID 21 (S): -2.154 -0.531 ----- 3.348 -1.757 1.166 RESID 22 (E): -3.540 0.060 1.325 -0.526 0.629 -0.717 RESID 23 (F): -3.176 -0.881 1.197 4.582 1.244 -0.968 RESID 24 (D): -10.320 -0.290 3.105 4.436 -3.323 -0.013 RESID 25 (N): -3.656 -0.954 1.119 3.533 0.122 ----- RESID 26 (K): -5.454 -0.625 0.115 1.666 -1.891 -0.127 RESID 27 (V): -2.989 -0.389 1.964 2.923 ----- -0.580 RESID 28 (T): -5.374 -0.307 0.011 -0.239 -0.413 -1.567 RESID 29 (S): -0.332 0.174 -1.428 -1.492 0.325 0.008 RESID 30 (C): -0.336 -0.254 -2.153 10.378 1.278 -0.486 RESID 31 (N): 3.936 0.921 -1.124 -4.633 0.166 0.506 RESID 32 (D): 2.510 0.626 -2.119 -2.980 2.303 -1.070 RESID 33 (N): -3.572 -0.210 -2.221 -1.606 -1.007 1.844 RESID 34 (I): 6.106 -0.276 -1.366 -2.754 -1.691 0.252 RESID 35 (L): 7.555 0.555 -5.000 -3.185 0.750 0.094 RESID 36 (I): 7.517 1.175 -1.416 -4.619 2.847 1.629 RESID 37 (L): 9.310 1.040 -1.222 -1.096 2.775 1.661 RESID 38 (V): -4.240 0.674 -1.359 -2.357 1.566 1.861 RESID 39 (D): -1.128 0.553 ----- -2.219 -1.585 0.863 RESID 40 (F): -0.092 ----- ----- ----- ----- 1.019 RESID 53 (P): ----- 0.107 ----- 3.108 -2.260 ----- RESID 54 (Q): -5.675 -0.259 5.071 3.106 ----- -1.072 RESID 55 (L): ----- -0.341 3.271 3.107 -1.673 ----- RESID 56 (E): 2.262 -0.960 3.617 4.280 -2.849 -0.036 RESID 57 (K): -4.496 -0.461 4.779 2.762 -1.990 -1.349 RESID 58 (L): -3.627 -0.349 2.637 1.324 -0.888 -1.135 RESID 59 (A): -9.090 -0.460 4.171 2.635 -0.528 -0.202 RESID 60 (Q): -4.331 -0.178 2.985 1.709 2.323 -1.143 RESID 61 (Q): ----- -0.271 0.461 0.519 -0.160 ----- RESID 62 (Y): -1.963 0.735 -2.445 -4.664 0.569 -0.581 RESID 63 (T): -0.451 0.158 -1.275 -0.926 1.396 -0.510 RESID 64 (E): -1.538 0.342 -1.568 -1.768 0.888 0.747 RESID 65 (N): -5.076 0.548 -4.731 -2.035 3.035 -0.129 RESID 66 (V): 1.708 1.632 -3.096 -4.367 4.857 -0.181 RESID 67 (K): 8.006 0.661 -4.947 -5.308 4.453 0.465 RESID 68 (I): 7.318 0.690 -5.041 -3.048 0.515 1.037 RESID 69 (Y): 5.834 1.376 ----- -4.370 4.457 1.548 RESID 73 (I): ----- ----- 3.284 1.627 ----- ----- RESID 74 (E): 1.741 -0.573 3.007 4.046 -3.020 0.681 RESID 75 (D): -10.198 ----- 1.588 2.674 -2.473 -2.105 RESID 76 (N): 1.007 -0.352 0.657 1.403 -0.872 -0.716 RESID 77 (Q): -1.876 -0.111 3.508 2.042 -2.249 0.153 RESID 78 (D): 5.451 -1.345 4.225 7.250 -4.107 1.787 RESID 79 (V): 5.187 -0.988 2.700 6.374 -3.496 -0.407 RESID 80 (A): -5.767 -0.739 2.087 -0.096 -2.478 0.545 RESID 81 (T): 4.106 -0.840 3.784 6.475 0.704 0.350 RESID 82 (Q): -0.105 -0.648 1.457 1.121 -0.603 -0.314 RESID 83 (Y): -5.599 -0.157 -0.078 -0.139 0.619 -0.579 RESID 84 (G): 2.872 ----- 2.469 2.205 ----- 0.034 RESID 85 (V): 3.381 -0.580 ----- 1.253 -4.208 0.964 RESID 90 (T): ----- 1.187 -4.256 -1.226 4.633 ----- RESID 91 (I): 9.831 1.495 -0.699 -2.949 1.866 1.778 RESID 92 (L): 6.835 1.130 0.207 -1.520 ----- 1.574 RESID 93 (M): -0.527 1.227 -0.240 0.589 1.774 -0.026 RESID 94 (F): -2.618 1.175 -0.917 -3.326 5.248 1.617 RESID 95 (K): -5.170 ----- 1.531 1.950 5.536 0.380 RESID 96 (N): 10.349 -0.096 3.167 3.509 -4.956 2.261 RESID 97 (G): ----- ----- 0.237 1.429 ----- ----- RESID 98 (K): -4.773 0.031 0.091 -0.857 -2.379 -0.329 RESID 99 (K): 2.465 -1.435 1.258 1.546 -4.020 0.106 RESID 100 (L): 2.459 -0.184 1.814 1.580 -1.083 0.734 RESID 101 (S): -9.193 -0.472 -1.095 -0.839 0.334 -1.384 RESID 102 (Q): -4.026 -0.004 -0.808 0.350 -1.413 -0.735 RESID 103 (V): 3.250 -0.011 -0.749 -0.623 -0.317 0.322 RESID 104 (I): 1.635 ----- 0.176 -0.842 1.834 0.073 RESID 105 (G): 12.254 ----- -0.678 -1.935 ----- -0.089 RESID 106 (A): -2.640 -0.356 0.531 -0.140 -4.085 0.497 RESID 107 (D): -2.836 -0.139 0.622 -1.957 -0.319 -1.162 RESID 108 (I): 3.619 -0.422 0.323 -0.234 0.257 0.345 RESID 109 (S): 7.264 -0.348 5.304 3.598 -3.131 0.912 RESID 110 (K): 2.837 -0.681 ----- 3.012 -1.994 -1.030 RESID 111 (I): -6.303 -0.228 2.384 0.161 -1.622 -0.458 RESID 112 (I): -6.608 -0.821 1.478 5.460 -0.064 0.029 RESID 113 (S): -9.398 0.007 4.767 4.657 ----- -0.355 RESID 114 (E): -1.582 -0.417 4.827 2.296 -2.559 -0.360 RESID 115 (I): -4.135 -1.034 2.498 4.937 -2.087 0.310 RESID 116 (N): -6.798 -0.031 2.010 0.515 -1.266 -0.285 RESID 117 (N): -0.509 0.205 -0.746 -1.560 1.068 -0.446 RESID 118 (N): -5.866 0.399 -2.808 -0.904 4.084 0.106 RESID 119 (I): -0.636 0.545 -2.842 -2.751 1.685 -0.476 RESID 120 (N): 10.540 -0.026 ----- -1.186 2.265 -0.101 DATA CS_STAT_INFO N RMS: 5.097 ppm Count: 92 Average Difference: -0.037 +/- 5.124 ppm DATA CS_STAT_INFO HA RMS: 0.647 ppm Count: 92 Average Difference: 0.021 +/- 0.650 ppm DATA CS_STAT_INFO C RMS: 2.458 ppm Count: 89 Average Difference: -0.626 +/- 2.391 ppm DATA CS_STAT_INFO CA RMS: 2.886 ppm Count: 99 Average Difference: -0.462 +/- 2.863 ppm DATA CS_STAT_INFO CB RMS: 2.322 ppm Count: 85 Average Difference: 0.181 +/- 2.329 ppm DATA CS_STAT_INFO HN RMS: 0.862 ppm Count: 91 Average Difference: -0.089 +/- 0.863 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 112.181 -2.281 RESID 2 (G): C 174.400 174.400 172.947 1.453 RESID 2 (G): CA 45.600 45.600 45.548 0.052 RESID 2 (G): H 8.480 8.480 8.426 0.054 RESID 3 (T): N 113.700 113.700 115.429 -1.729 RESID 3 (T): C 174.900 174.900 173.214 1.686 RESID 3 (T): CA 62.400 62.400 60.853 1.547 RESID 3 (T): CB 70.000 70.000 70.541 -0.541 RESID 3 (T): H 8.090 8.090 8.091 -0.001 RESID 4 (L): N 124.100 124.100 120.180 3.920 RESID 4 (L): C 177.600 177.600 176.382 1.218 RESID 4 (L): CA 55.700 55.700 54.159 1.541 RESID 4 (L): CB 42.300 42.300 43.499 -1.199 RESID 4 (L): H 8.400 8.400 8.589 -0.189 RESID 5 (E): N 121.600 121.600 119.512 2.088 RESID 5 (E): C 176.500 176.500 175.215 1.285 RESID 5 (E): CA 57.000 57.000 56.137 0.863 RESID 5 (E): CB 29.900 29.900 29.322 0.578 RESID 5 (E): H 8.430 8.430 8.301 0.129 RESID 6 (A): N 124.500 124.500 121.530 2.970 RESID 6 (A): C 177.900 177.900 175.995 1.905 RESID 6 (A): CA 52.900 52.900 50.746 2.154 RESID 6 (A): CB 19.200 19.200 22.457 -3.257 RESID 6 (A): H 8.330 8.330 7.587 0.743 RESID 7 (Q): N 119.200 119.200 116.283 2.917 RESID 7 (Q): C 176.400 176.400 173.676 2.724 RESID 7 (Q): CA 56.000 56.000 55.188 0.812 RESID 7 (Q): CB 29.200 29.200 30.071 -0.871 RESID 7 (Q): H 8.400 8.400 8.054 0.346 RESID 8 (T): N 115.100 115.100 113.235 1.865 RESID 8 (T): C 174.500 174.500 173.248 1.252 RESID 8 (T): CA 62.300 62.300 61.659 0.641 RESID 8 (T): CB 70.000 70.000 71.291 -1.291 RESID 8 (T): H 8.210 8.210 8.385 -0.175 RESID 9 (Q): N 122.300 122.300 118.739 3.561 RESID 9 (Q): C 176.100 176.100 175.584 0.516 RESID 9 (Q): CA 55.900 55.900 54.820 1.080 RESID 9 (Q): CB 29.500 29.500 31.010 -1.510 RESID 9 (Q): H 8.470 8.470 8.367 0.103 RESID 10 (G): N 110.300 110.300 107.652 2.648 RESID 10 (G): CA 44.400 44.400 44.610 -0.210 RESID 10 (G): H 8.360 8.360 8.492 -0.132 RESID 11 (P): HA 4.440 4.440 4.559 -0.119 RESID 11 (P): C 177.800 177.800 176.339 1.461 RESID 11 (P): CA 63.300 63.300 62.915 0.385 RESID 11 (P): CB 32.000 32.000 33.869 -1.869 RESID 12 (G): N 109.600 109.600 111.683 -2.083 RESID 12 (G): CA 44.900 44.900 45.143 -0.243 RESID 12 (G): H 8.600 8.600 8.842 -0.242 RESID 13 (S): N 114.700 114.700 115.428 -0.728 RESID 13 (S): HA 4.510 4.510 4.489 0.021 RESID 13 (S): C 175.300 175.300 174.258 1.042 RESID 13 (S): CA 57.800 57.800 58.237 -0.437 RESID 13 (S): CB 62.300 62.300 64.051 -1.751 RESID 13 (S): H 8.130 8.130 7.891 0.239 RESID 14 (M): N 124.300 124.300 119.350 4.950 RESID 14 (M): HA 4.470 4.470 4.586 -0.116 RESID 14 (M): CA 55.700 55.700 55.887 -0.187 RESID 14 (M): CB 32.700 32.700 33.096 -0.397 RESID 14 (M): H 9.430 9.430 8.842 0.588 RESID 15 (I): N 122.600 122.600 116.934 5.666 RESID 15 (I): HA 4.010 4.010 3.898 0.112 RESID 15 (I): C 175.300 175.300 174.222 1.078 RESID 15 (I): CA 60.700 60.700 61.322 -0.622 RESID 15 (I): CB 37.500 37.500 36.847 0.653 RESID 15 (I): H 8.520 8.520 8.498 0.022 RESID 16 (E): N 129.300 129.300 118.681 10.619 RESID 16 (E): HA 4.370 4.370 4.261 0.109 RESID 16 (E): C 175.500 175.500 177.213 -1.713 RESID 16 (E): CA 56.100 56.100 55.508 0.592 RESID 16 (E): CB 31.400 31.400 30.093 1.307 RESID 16 (E): H 8.220 8.220 7.844 0.376 RESID 17 (Q): N 124.500 124.500 120.671 3.829 RESID 17 (Q): HA 5.120 5.120 4.086 1.034 RESID 17 (Q): C 176.000 176.000 176.901 -0.901 RESID 17 (Q): CA 55.200 55.200 57.525 -2.325 RESID 17 (Q): CB 30.400 30.400 28.846 1.554 RESID 17 (Q): H 8.810 8.810 8.626 0.184 RESID 18 (I): N 118.700 118.700 117.738 0.962 RESID 18 (I): C 174.400 174.400 173.453 0.947 RESID 18 (I): CA 59.600 59.600 60.817 -1.217 RESID 18 (I): H 8.840 8.840 7.830 1.010 RESID 19 (G): C 174.800 174.800 173.824 0.976 RESID 19 (G): CA 43.100 43.100 44.871 -1.771 RESID 20 (D): N 119.100 119.100 119.497 -0.397 RESID 20 (D): HA 4.590 4.590 4.806 -0.216 RESID 20 (D): C 179.900 179.900 176.565 3.335 RESID 20 (D): CA 58.000 58.000 54.932 3.068 RESID 20 (D): H 8.090 8.090 8.241 -0.151 RESID 21 (S): N 112.000 112.000 116.173 -4.173 RESID 21 (S): HA 4.320 4.320 4.533 -0.213 RESID 21 (S): CA 60.700 60.700 60.802 -0.102 RESID 21 (S): CB 62.500 62.500 64.178 -1.678 RESID 21 (S): H 8.750 8.750 8.351 0.399 RESID 22 (E): N 119.000 119.000 118.430 0.570 RESID 22 (E): HA 4.580 4.580 4.384 0.196 RESID 22 (E): C 176.000 176.000 176.428 -0.428 RESID 22 (E): CA 56.200 56.200 57.212 -1.012 RESID 22 (E): CB 31.600 31.600 32.184 -0.584 RESID 22 (E): H 7.660 7.660 7.938 -0.278 RESID 23 (F): N 120.900 120.900 122.027 -1.127 RESID 23 (F): HA 3.570 3.570 4.320 -0.750 RESID 23 (F): C 176.500 176.500 174.404 2.096 RESID 23 (F): CA 63.100 63.100 59.054 4.046 RESID 23 (F): CB 40.700 40.700 39.229 1.471 RESID 23 (F): H 7.490 7.490 8.007 -0.517 RESID 24 (D): N 118.500 118.500 126.258 -7.758 RESID 24 (D): HA 4.630 4.630 5.052 -0.422 RESID 24 (D): C 178.400 178.400 174.447 3.953 RESID 24 (D): CA 56.700 56.700 52.190 4.510 RESID 24 (D): CB 40.200 40.200 44.566 -4.366 RESID 24 (D): H 8.900 8.900 8.843 0.057 RESID 25 (N): N 117.200 117.200 120.264 -3.064 RESID 25 (N): HA 4.200 4.200 4.977 -0.777 RESID 25 (N): C 176.400 176.400 174.932 1.468 RESID 25 (N): CA 56.000 56.000 53.232 2.768 RESID 25 (N): CB 39.000 39.000 39.339 -0.339 RESID 26 (K): N 112.800 112.800 118.198 -5.398 RESID 26 (K): HA 4.000 4.000 4.862 -0.862 RESID 26 (K): C 175.500 175.500 175.094 0.406 RESID 26 (K): CA 56.300 56.300 54.027 2.273 RESID 26 (K): CB 33.000 33.000 35.470 -2.470 RESID 26 (K): H 7.730 7.730 8.605 -0.875 RESID 27 (V): N 114.500 114.500 116.491 -1.991 RESID 27 (V): HA 4.040 4.040 4.296 -0.256 RESID 27 (V): C 177.900 177.900 174.876 3.024 RESID 27 (V): CA 63.700 63.700 61.106 2.594 RESID 27 (V): H 7.680 7.680 8.111 -0.431 RESID 28 (T): N 110.000 110.000 113.270 -3.270 RESID 28 (T): HA 3.710 3.710 4.262 -0.552 RESID 28 (T): C 175.800 175.800 176.537 -0.737 RESID 28 (T): CA 65.200 65.200 64.475 0.725 RESID 28 (T): CB 68.100 68.100 69.344 -1.244 RESID 28 (T): H 7.010 7.010 8.454 -1.444 RESID 29 (S): N 113.600 113.600 112.447 1.153 RESID 29 (S): HA 4.480 4.480 4.346 0.134 RESID 29 (S): C 174.200 174.200 175.145 -0.945 RESID 29 (S): CA 58.500 58.500 60.361 -1.861 RESID 29 (S): CB 63.300 63.300 63.263 0.037 RESID 29 (S): H 8.350 8.350 8.165 0.185 RESID 30 (C): N 120.000 120.000 118.028 1.972 RESID 30 (C): HA 4.120 4.120 4.586 -0.466 RESID 30 (C): C 174.200 174.200 175.358 -1.158 RESID 30 (C): CA 69.700 69.700 58.117 11.583 RESID 30 (C): CB 27.800 27.800 27.336 0.464 RESID 30 (C): H 6.810 6.810 7.323 -0.513 RESID 31 (N): N 124.300 124.300 121.421 2.879 RESID 31 (N): HA 5.110 5.110 4.190 0.920 RESID 31 (N): C 174.900 174.900 175.913 -1.013 RESID 31 (N): CA 52.400 52.400 57.336 -4.936 RESID 31 (N): CB 38.500 38.500 38.340 0.160 RESID 31 (N): H 8.760 8.760 7.879 0.881 RESID 32 (D): N 119.000 119.000 116.719 2.281 RESID 32 (D): HA 4.560 4.560 3.757 0.803 RESID 32 (D): C 176.600 176.600 178.206 -1.606 RESID 32 (D): CA 53.500 53.500 56.718 -3.217 RESID 32 (D): CB 42.000 42.000 39.573 2.427 RESID 32 (D): H 7.720 7.720 8.701 -0.981 RESID 33 (N): N 115.400 115.400 117.473 -2.073 RESID 33 (N): HA 4.170 4.170 4.379 -0.209 RESID 33 (N): C 173.700 173.700 176.498 -2.798 RESID 33 (N): CA 54.300 54.300 55.596 -1.296 RESID 33 (N): CB 37.800 37.800 38.263 -0.463 RESID 33 (N): H 9.750 9.750 8.405 1.345 RESID 34 (I): N 120.700 120.700 115.593 5.107 RESID 34 (I): HA 4.020 4.020 4.316 -0.296 RESID 34 (I): C 175.500 175.500 176.745 -1.245 RESID 34 (I): CA 59.400 59.400 62.062 -2.663 RESID 34 (I): CB 37.500 37.500 39.134 -1.634 RESID 34 (I): H 7.850 7.850 7.683 0.167 RESID 35 (L): N 128.400 128.400 122.266 6.134 RESID 35 (L): HA 4.670 4.670 4.120 0.550 RESID 35 (L): C 173.700 173.700 179.024 -5.324 RESID 35 (L): CA 54.900 54.900 58.143 -3.243 RESID 35 (L): CB 42.400 42.400 41.745 0.655 RESID 35 (L): H 8.100 8.100 8.181 -0.081 RESID 36 (I): N 128.800 128.800 121.372 7.428 RESID 36 (I): HA 5.050 5.050 3.768 1.282 RESID 36 (I): C 175.800 175.800 177.511 -1.711 RESID 36 (I): CA 59.800 59.800 64.688 -4.888 RESID 36 (I): CB 39.900 39.900 37.504 2.396 RESID 36 (I): H 9.320 9.320 7.479 1.841 RESID 37 (L): N 129.600 129.600 120.476 9.124 RESID 37 (L): HA 5.270 5.270 4.190 1.080 RESID 37 (L): C 175.500 175.500 176.866 -1.366 RESID 37 (L): CA 54.000 54.000 56.648 -2.648 RESID 37 (L): CB 44.800 44.800 42.187 2.613 RESID 37 (L): H 9.400 9.400 7.714 1.686 RESID 38 (V): N 120.100 120.100 122.502 -2.402 RESID 38 (V): HA 4.590 4.590 4.131 0.459 RESID 38 (V): C 174.000 174.000 175.146 -1.146 RESID 38 (V): CA 61.100 61.100 61.693 -0.593 RESID 38 (V): CB 33.500 33.500 30.758 2.742 RESID 38 (V): H 9.440 9.440 7.521 1.919 RESID 39 (D): N 125.600 125.600 124.293 1.307 RESID 39 (D): HA 5.170 5.170 4.619 0.551 RESID 39 (D): CA 51.900 51.900 54.000 -2.100 RESID 39 (D): CB 38.800 38.800 41.104 -2.304 RESID 39 (D): H 9.240 9.240 8.508 0.732 RESID 40 (F): N 119.600 119.600 120.487 -0.887 RESID 40 (F): H 8.860 8.860 7.871 0.989 RESID 53 (P): HA 4.410 4.410 4.351 0.059 RESID 53 (P): CA 65.500 65.500 61.900 3.600 RESID 53 (P): CB 30.800 30.800 31.893 -1.093 RESID 54 (Q): N 115.300 115.300 125.122 -9.822 RESID 54 (Q): HA 4.200 4.200 4.120 0.080 RESID 54 (Q): C 179.400 179.400 173.995 5.405 RESID 54 (Q): CA 58.000 58.000 55.019 2.981 RESID 54 (Q): H 7.080 7.080 8.019 -0.939 RESID 55 (L): HA 3.990 3.990 4.428 -0.438 RESID 55 (L): C 178.700 178.700 175.283 3.417 RESID 55 (L): CA 57.300 57.300 55.741 1.559 RESID 55 (L): CB 41.300 41.300 42.914 -1.614 RESID 56 (E): N 118.900 118.900 113.117 5.783 RESID 56 (E): HA 3.840 3.840 4.482 -0.642 RESID 56 (E): C 179.100 179.100 176.168 2.932 RESID 56 (E): CA 59.500 59.500 53.662 5.838 RESID 56 (E): CB 29.000 29.000 31.947 -2.947 RESID 56 (E): H 8.150 8.150 7.702 0.448 RESID 57 (K): N 117.000 117.000 120.102 -3.102 RESID 57 (K): HA 4.070 4.070 4.306 -0.236 RESID 57 (K): C 179.800 179.800 176.692 3.108 RESID 57 (K): CA 59.000 59.000 57.246 1.754 RESID 57 (K): CB 31.900 31.900 32.473 -0.573 RESID 57 (K): H 7.160 7.160 8.353 -1.193 RESID 58 (L): N 119.900 119.900 116.753 3.147 RESID 58 (L): HA 4.200 4.200 4.450 -0.250 RESID 58 (L): C 178.700 178.700 176.007 2.693 RESID 58 (L): CA 57.700 57.700 54.790 2.910 RESID 58 (L): CB 41.700 41.700 43.103 -1.403 RESID 58 (L): H 7.650 7.650 7.934 -0.284 RESID 59 (A): N 120.700 120.700 125.713 -5.013 RESID 59 (A): HA 3.860 3.860 4.491 -0.631 RESID 59 (A): C 180.000 180.000 177.175 2.825 RESID 59 (A): CA 54.600 54.600 53.138 1.462 RESID 59 (A): CB 18.000 18.000 19.654 -1.655 RESID 59 (A): H 8.440 8.440 8.319 0.121 RESID 60 (Q): N 113.100 113.100 116.858 -3.758 RESID 60 (Q): HA 4.060 4.060 4.262 -0.202 RESID 60 (Q): C 177.800 177.800 174.727 3.073 RESID 60 (Q): CA 57.500 57.500 55.714 1.786 RESID 60 (Q): CB 28.800 28.800 27.070 1.730 RESID 60 (Q): H 7.340 7.340 8.474 -1.134 RESID 61 (Q): HA 4.030 4.030 4.220 -0.190 RESID 61 (Q): C 177.300 177.300 176.730 0.570 RESID 61 (Q): CA 57.800 57.800 57.121 0.679 RESID 61 (Q): CB 29.000 29.000 28.998 0.001 RESID 62 (Y): N 117.300 117.300 118.966 -1.666 RESID 62 (Y): HA 4.980 4.980 4.302 0.678 RESID 62 (Y): C 175.800 175.800 178.323 -2.523 RESID 62 (Y): CA 57.100 57.100 61.374 -4.274 RESID 62 (Y): CB 37.900 37.900 37.751 0.149 RESID 62 (Y): H 7.950 7.950 8.711 -0.761 RESID 63 (T): N 111.900 111.900 112.354 -0.454 RESID 63 (T): HA 4.190 4.190 4.059 0.131 RESID 63 (T): C 175.700 175.700 176.977 -1.277 RESID 63 (T): CA 64.600 64.600 65.476 -0.876 RESID 63 (T): CB 69.200 69.200 67.773 1.427 RESID 63 (T): H 7.110 7.110 7.635 -0.525 RESID 64 (E): N 117.500 117.500 118.549 -1.049 RESID 64 (E): HA 4.300 4.300 3.969 0.331 RESID 64 (E): C 177.400 177.400 178.853 -1.453 RESID 64 (E): CA 58.000 58.000 59.456 -1.456 RESID 64 (E): CB 30.100 30.100 29.144 0.956 RESID 64 (E): H 8.610 8.610 7.804 0.806 RESID 65 (N): N 113.300 113.300 118.770 -5.470 RESID 65 (N): HA 4.990 4.990 4.407 0.583 RESID 65 (N): C 173.600 173.600 178.338 -4.738 RESID 65 (N): CA 54.000 54.000 56.279 -2.279 RESID 65 (N): CB 41.100 41.100 38.485 2.615 RESID 65 (N): H 8.050 8.050 8.117 -0.067 RESID 66 (V): N 119.200 119.200 117.166 2.034 RESID 66 (V): HA 5.540 5.540 3.887 1.653 RESID 66 (V): C 174.900 174.900 178.089 -3.189 RESID 66 (V): CA 59.900 59.900 64.369 -4.469 RESID 66 (V): CB 35.700 35.700 30.752 4.949 RESID 66 (V): H 7.890 7.890 8.036 -0.146 RESID 67 (K): N 127.600 127.600 119.785 7.815 RESID 67 (K): HA 4.560 4.560 3.886 0.674 RESID 67 (K): C 173.600 173.600 178.588 -4.988 RESID 67 (K): CA 54.100 54.100 59.443 -5.343 RESID 67 (K): CB 36.200 36.200 31.690 4.510 RESID 67 (K): H 8.700 8.700 8.201 0.499 RESID 68 (I): N 123.200 123.200 116.071 7.129 RESID 68 (I): HA 4.580 4.580 3.886 0.694 RESID 68 (I): C 173.900 173.900 179.151 -5.251 RESID 68 (I): CA 60.500 60.500 63.574 -3.074 RESID 68 (I): CB 38.500 38.500 38.065 0.435 RESID 68 (I): H 8.770 8.770 7.673 1.097 RESID 69 (Y): N 124.400 124.400 119.190 5.210 RESID 69 (Y): HA 5.660 5.660 4.219 1.441 RESID 69 (Y): CA 55.600 55.600 60.386 -4.787 RESID 69 (Y): CB 43.400 43.400 38.881 4.519 RESID 69 (Y): H 9.060 9.060 7.532 1.528 RESID 73 (I): C 177.400 177.400 173.731 3.669 RESID 73 (I): CA 62.600 62.600 61.087 1.513 RESID 74 (E): N 121.800 121.800 119.302 2.498 RESID 74 (E): HA 4.280 4.280 4.873 -0.593 RESID 74 (E): C 177.800 177.800 174.495 3.305 RESID 74 (E): CA 58.900 58.900 54.825 4.075 RESID 74 (E): CB 29.700 29.700 32.581 -2.881 RESID 74 (E): H 8.560 8.560 7.788 0.772 RESID 75 (D): N 114.200 114.200 125.982 -11.782 RESID 75 (D): C 175.800 175.800 173.861 1.939 RESID 75 (D): CA 54.000 54.000 51.652 2.348 RESID 75 (D): CB 42.800 42.800 44.852 -2.052 RESID 75 (D): H 6.840 6.840 8.788 -1.948 RESID 76 (N): N 118.400 118.400 120.315 -1.915 RESID 76 (N): HA 5.020 5.020 5.480 -0.460 RESID 76 (N): C 174.000 174.000 173.370 0.630 RESID 76 (N): CA 53.700 53.700 52.166 1.534 RESID 76 (N): CB 41.600 41.600 41.930 -0.330 RESID 76 (N): H 7.600 7.600 8.254 -0.654 RESID 77 (Q): N 122.000 122.000 124.437 -2.437 RESID 77 (Q): HA 4.740 4.740 4.835 -0.095 RESID 77 (Q): C 177.800 177.800 174.598 3.202 RESID 77 (Q): CA 56.400 56.400 53.998 2.402 RESID 77 (Q): CB 30.600 30.600 32.732 -2.132 RESID 77 (Q): H 9.040 9.040 9.066 -0.026 RESID 78 (D): N 125.900 125.900 119.992 5.908 RESID 78 (D): HA 4.410 4.410 5.471 -1.061 RESID 78 (D): C 178.900 178.900 174.988 3.912 RESID 78 (D): CA 58.700 58.700 51.710 6.990 RESID 78 (D): CB 40.000 40.000 44.740 -4.740 RESID 78 (D): H 10.210 10.210 8.378 1.832 RESID 79 (V): N 123.800 123.800 117.451 6.349 RESID 79 (V): HA 3.490 3.490 4.545 -1.055 RESID 79 (V): C 178.400 178.400 175.975 2.425 RESID 79 (V): CA 66.500 66.500 59.878 6.622 RESID 79 (V): CB 30.500 30.500 33.271 -2.771 RESID 79 (V): H 8.130 8.130 8.391 -0.261 RESID 80 (A): N 121.800 121.800 130.215 -8.415 RESID 80 (A): HA 3.510 3.510 4.348 -0.838 RESID 80 (A): C 179.600 179.600 176.437 3.163 RESID 80 (A): CA 54.900 54.900 50.955 3.945 RESID 80 (A): CB 17.300 17.300 18.243 -0.943 RESID 80 (A): H 9.250 9.250 8.615 0.635 RESID 81 (T): N 113.200 113.200 120.025 -6.825 RESID 81 (T): HA 3.960 3.960 4.177 -0.217 RESID 81 (T): C 177.700 177.700 173.935 3.765 RESID 81 (T): CA 66.400 66.400 62.146 4.254 RESID 81 (T): CB 68.500 68.500 68.469 0.031 RESID 81 (T): H 7.990 7.990 7.722 0.268 RESID 82 (Q): N 123.800 123.800 127.081 -3.281 RESID 82 (Q): HA 3.850 3.850 4.259 -0.409 RESID 82 (Q): C 177.900 177.900 176.127 1.773 RESID 82 (Q): CA 58.900 58.900 58.091 0.809 RESID 82 (Q): CB 28.000 28.000 29.578 -1.578 RESID 82 (Q): H 8.170 8.170 7.907 0.263 RESID 83 (Y): N 112.900 112.900 114.544 -1.644 RESID 83 (Y): HA 4.430 4.430 4.616 -0.186 RESID 83 (Y): C 175.300 175.300 174.972 0.328 RESID 83 (Y): CA 59.000 59.000 57.735 1.265 RESID 83 (Y): CB 38.500 38.500 39.181 -0.681 RESID 83 (Y): H 7.780 7.780 8.237 -0.457 RESID 84 (G): N 110.200 110.200 108.021 2.179 RESID 84 (G): C 175.300 175.300 172.564 2.736 RESID 84 (G): CA 47.100 47.100 45.502 1.598 RESID 84 (G): H 7.670 7.670 7.706 -0.036 RESID 85 (V): N 121.300 121.300 121.330 -0.030 RESID 85 (V): HA 3.870 3.870 4.364 -0.494 RESID 85 (V): CA 63.000 63.000 61.676 1.324 RESID 85 (V): CB 30.500 30.500 33.397 -2.897 RESID 85 (V): H 8.500 8.500 8.300 0.200 RESID 90 (T): HA 5.170 5.170 3.936 1.234 RESID 90 (T): C 172.300 172.300 176.499 -4.199 RESID 90 (T): CA 63.500 63.500 64.622 -1.122 RESID 90 (T): CB 73.300 73.300 68.544 4.756 RESID 91 (I): N 126.600 126.600 116.107 10.493 RESID 91 (I): HA 5.590 5.590 4.052 1.538 RESID 91 (I): C 175.900 175.900 176.684 -0.784 RESID 91 (I): CA 58.400 58.400 60.878 -2.478 RESID 91 (I): CB 40.000 40.000 38.332 1.668 RESID 91 (I): H 9.340 9.340 7.411 1.929 RESID 92 (L): N 125.700 125.700 120.617 5.083 RESID 92 (L): HA 5.120 5.120 4.120 1.000 RESID 92 (L): C 176.100 176.100 175.574 0.526 RESID 92 (L): CA 53.100 53.100 54.980 -1.881 RESID 92 (L): H 9.120 9.120 7.855 1.265 RESID 93 (M): N 117.700 117.700 118.419 -0.719 RESID 93 (M): HA 5.860 5.860 4.880 0.980 RESID 93 (M): C 174.400 174.400 175.614 -1.214 RESID 93 (M): CA 54.400 54.400 53.378 1.022 RESID 93 (M): CB 34.100 34.100 36.340 -2.240 RESID 93 (M): H 8.080 8.080 8.015 0.065 RESID 94 (F): N 123.300 123.300 125.380 -2.080 RESID 94 (F): HA 5.570 5.570 4.462 1.108 RESID 94 (F): C 174.800 174.800 176.049 -1.249 RESID 94 (F): CA 55.900 55.900 58.010 -2.110 RESID 94 (F): CB 44.800 44.800 39.703 5.097 RESID 94 (F): H 9.990 9.990 8.416 1.574 RESID 95 (K): N 117.100 117.100 122.371 -5.271 RESID 95 (K): C 176.500 176.500 174.910 1.590 RESID 95 (K): CA 57.500 57.500 56.227 1.273 RESID 95 (K): CB 37.200 37.200 30.465 6.735 RESID 95 (K): H 8.630 8.630 8.639 -0.009 RESID 96 (N): N 130.400 130.400 113.869 16.531 RESID 96 (N): HA 4.820 4.820 5.297 -0.477 RESID 96 (N): C 175.900 175.900 173.102 2.798 RESID 96 (N): CA 54.500 54.500 49.746 4.754 RESID 96 (N): CB 36.900 36.900 41.321 -4.421 RESID 96 (N): H 10.190 10.190 7.835 2.355 RESID 97 (G): C 173.700 173.700 173.482 0.218 RESID 97 (G): CA 46.000 46.000 44.932 1.068 RESID 98 (K): N 120.300 120.300 123.313 -3.013 RESID 98 (K): HA 4.740 4.740 4.721 0.019 RESID 98 (K): C 175.500 175.500 175.302 0.198 RESID 98 (K): CA 54.700 54.700 56.144 -1.444 RESID 98 (K): CB 34.200 34.200 35.970 -1.770 RESID 98 (K): H 7.840 7.840 8.428 -0.588 RESID 99 (K): N 124.900 124.900 125.164 -0.264 RESID 99 (K): HA 3.610 3.610 4.697 -1.087 RESID 99 (K): C 176.300 176.300 174.830 1.470 RESID 99 (K): CA 56.600 56.600 54.827 1.773 RESID 99 (K): CB 31.500 31.500 34.727 -3.227 RESID 99 (K): H 8.880 8.880 8.944 -0.064 RESID 100 (L): N 128.800 128.800 125.241 3.559 RESID 100 (L): HA 4.440 4.440 4.771 -0.331 RESID 100 (L): C 177.400 177.400 175.752 1.648 RESID 100 (L): CA 55.300 55.300 53.242 2.058 RESID 100 (L): CB 44.100 44.100 45.034 -0.934 RESID 100 (L): H 9.320 9.320 8.329 0.991 RESID 101 (S): N 109.000 109.000 118.489 -9.489 RESID 101 (S): HA 4.550 4.550 4.690 -0.140 RESID 101 (S): C 172.400 172.400 173.305 -0.905 RESID 101 (S): CA 57.200 57.200 58.440 -1.240 RESID 101 (S): CB 64.400 64.400 64.050 0.350 RESID 101 (S): H 7.260 7.260 8.852 -1.592 RESID 102 (Q): N 119.900 119.900 122.694 -2.794 RESID 102 (Q): HA 5.220 5.220 5.437 -0.217 RESID 102 (Q): C 173.800 173.800 175.142 -1.342 RESID 102 (Q): CA 54.400 54.400 53.789 0.611 RESID 102 (Q): CB 31.800 31.800 33.191 -1.391 RESID 102 (Q): H 8.230 8.230 8.688 -0.458 RESID 103 (V): N 123.800 123.800 120.699 3.101 RESID 103 (V): HA 4.330 4.330 4.437 -0.107 RESID 103 (V): C 174.600 174.600 175.351 -0.751 RESID 103 (V): CA 61.700 61.700 62.507 -0.807 RESID 103 (V): CB 34.600 34.600 34.788 -0.188 RESID 103 (V): H 9.310 9.310 9.023 0.287 RESID 104 (I): N 129.400 129.400 127.881 1.519 RESID 104 (I): C 176.400 176.400 175.888 0.512 RESID 104 (I): CA 61.500 61.500 62.930 -1.430 RESID 104 (I): CB 38.700 38.700 37.299 1.401 RESID 104 (I): H 8.970 8.970 8.942 0.028 RESID 105 (G): N 115.400 115.400 103.811 11.589 RESID 105 (G): C 172.700 172.700 173.217 -0.517 RESID 105 (G): CA 43.700 43.700 45.216 -1.516 RESID 105 (G): H 8.500 8.500 8.579 -0.079 RESID 106 (A): N 120.200 120.200 122.981 -2.781 RESID 106 (A): HA 4.380 4.380 4.756 -0.376 RESID 106 (A): C 176.300 176.300 175.731 0.569 RESID 106 (A): CA 50.500 50.500 50.649 -0.149 RESID 106 (A): CB 18.400 18.400 22.202 -3.802 RESID 106 (A): H 8.360 8.360 7.851 0.509 RESID 107 (D): N 121.100 121.100 123.926 -2.826 RESID 107 (D): HA 4.770 4.770 4.969 -0.199 RESID 107 (D): C 176.600 176.600 175.512 1.088 RESID 107 (D): CA 52.600 52.600 54.378 -1.778 RESID 107 (D): CB 40.600 40.600 41.149 -0.549 RESID 107 (D): H 7.610 7.610 8.707 -1.097 RESID 108 (I): N 125.700 125.700 122.493 3.207 RESID 108 (I): HA 4.010 4.010 4.367 -0.357 RESID 108 (I): C 176.400 176.400 176.347 0.053 RESID 108 (I): CA 60.700 60.700 61.475 -0.775 RESID 108 (I): CB 38.300 38.300 38.805 -0.505 RESID 108 (I): H 8.550 8.550 8.668 -0.118 RESID 109 (S): N 117.700 117.700 112.033 5.667 RESID 109 (S): HA 4.180 4.180 4.614 -0.434 RESID 109 (S): C 177.300 177.300 172.210 5.090 RESID 109 (S): CA 61.700 61.700 57.853 3.847 RESID 109 (S): CB 62.100 62.100 65.265 -3.165 RESID 109 (S): H 8.330 8.330 7.572 0.758 RESID 110 (K): N 123.200 123.200 120.776 2.424 RESID 110 (K): HA 4.220 4.220 4.777 -0.557 RESID 110 (K): CA 58.100 58.100 55.383 2.717 RESID 110 (K): CB 32.300 32.300 34.122 -1.822 RESID 110 (K): H 7.480 7.480 8.489 -1.009 RESID 111 (I): N 119.300 119.300 125.319 -6.019 RESID 111 (I): HA 4.030 4.030 4.246 -0.216 RESID 111 (I): C 177.200 177.200 174.789 2.411 RESID 111 (I): CA 61.100 61.100 60.889 0.211 RESID 111 (I): CB 37.800 37.800 39.653 -1.853 RESID 111 (I): H 7.640 7.640 8.082 -0.442 RESID 112 (I): N 118.700 118.700 125.279 -6.579 RESID 112 (I): HA 3.430 3.430 4.455 -1.025 RESID 112 (I): C 177.700 177.700 176.117 1.583 RESID 112 (I): CA 66.100 66.100 60.646 5.454 RESID 112 (I): CB 38.500 38.500 39.315 -0.815 RESID 112 (I): H 8.410 8.410 8.358 0.052 RESID 113 (S): N 113.800 113.800 123.455 -9.655 RESID 113 (S): HA 4.200 4.200 4.366 -0.166 RESID 113 (S): C 177.200 177.200 172.638 4.562 RESID 113 (S): CA 62.000 62.000 57.788 4.212 RESID 113 (S): H 7.920 7.920 8.257 -0.337 RESID 114 (E): N 119.400 119.400 121.815 -2.415 RESID 114 (E): HA 4.150 4.150 4.750 -0.600 RESID 114 (E): C 179.900 179.900 175.603 4.297 RESID 114 (E): CA 58.500 58.500 55.811 2.689 RESID 114 (E): CB 27.300 27.300 30.122 -2.822 RESID 114 (E): H 8.010 8.010 8.531 -0.521 RESID 115 (I): N 121.700 121.700 124.125 -2.425 RESID 115 (I): HA 3.380 3.380 4.439 -1.059 RESID 115 (I): C 178.100 178.100 175.131 2.969 RESID 115 (I): CA 66.000 66.000 61.033 4.967 RESID 115 (I): CB 37.700 37.700 38.918 -1.218 RESID 115 (I): H 8.370 8.370 8.136 0.234 RESID 116 (N): N 116.100 116.100 123.606 -7.506 RESID 116 (N): HA 4.330 4.330 4.383 -0.053 RESID 116 (N): C 177.900 177.900 176.016 1.884 RESID 116 (N): CA 55.900 55.900 55.400 0.500 RESID 116 (N): CB 37.600 37.600 38.944 -1.344 RESID 116 (N): H 8.230 8.230 8.455 -0.225 RESID 117 (N): N 115.400 115.400 115.557 -0.157 RESID 117 (N): HA 4.630 4.630 4.414 0.216 RESID 117 (N): C 176.200 176.200 176.630 -0.430 RESID 117 (N): CA 54.300 54.300 55.911 -1.611 RESID 117 (N): CB 39.100 39.100 38.064 1.036 RESID 117 (N): H 7.930 7.930 8.564 -0.634 RESID 118 (N): N 115.400 115.400 120.129 -4.729 RESID 118 (N): HA 5.010 5.010 4.593 0.417 RESID 118 (N): C 174.400 174.400 177.438 -3.038 RESID 118 (N): CA 54.200 54.200 54.989 -0.789 RESID 118 (N): CB 42.200 42.200 38.002 4.198 RESID 118 (N): H 7.710 7.710 7.573 0.137 RESID 119 (I): N 117.300 117.300 118.016 -0.716 RESID 119 (I): HA 4.320 4.320 3.779 0.541 RESID 119 (I): C 174.900 174.900 177.739 -2.839 RESID 119 (I): CA 62.200 62.200 64.931 -2.731 RESID 119 (I): CB 39.200 39.200 37.521 1.679 RESID 119 (I): H 7.520 7.520 8.014 -0.494 RESID 120 (N): N 124.900 124.900 114.757 10.143 RESID 120 (N): HA 4.510 4.510 4.618 -0.108 RESID 120 (N): CA 55.000 55.000 55.729 -0.729 RESID 120 (N): CB 40.200 40.200 37.803 2.397 RESID 120 (N): H 7.960 7.960 8.083 -0.123 N HA C CA CB H RESID 3 (T): -1.729 ----- 1.686 1.547 -0.541 -0.001 RESID 4 (L): 3.920 ----- 1.218 1.541 -1.199 -0.189 RESID 5 (E): 2.088 ----- 1.285 0.863 0.578 0.129 RESID 6 (A): 2.970 ----- 1.905 2.154 -3.257 0.743 RESID 7 (Q): 2.917 ----- 2.724 0.812 -0.871 0.346 RESID 8 (T): 1.865 ----- 1.252 0.641 -1.291 -0.175 RESID 9 (Q): 3.561 ----- 0.516 1.080 -1.510 0.103 RESID 10 (G): 2.648 ----- ----- -0.210 ----- -0.132 RESID 11 (P): ----- -0.119 1.461 0.385 -1.869 ----- RESID 12 (G): -2.083 ----- ----- -0.243 ----- -0.242 RESID 13 (S): -0.728 0.021 1.042 -0.437 -1.751 0.239 RESID 14 (M): 4.950 -0.116 ----- -0.187 -0.397 0.588 RESID 15 (I): 5.666 0.112 1.078 -0.622 0.653 0.022 RESID 16 (E): 10.619 0.109 -1.713 0.592 1.307 0.376 RESID 17 (Q): 3.829 1.034 -0.901 -2.325 1.554 0.184 RESID 18 (I): 0.962 ----- 0.947 -1.217 ----- 1.010 RESID 19 (G): ----- ----- 0.976 -1.771 ----- ----- RESID 20 (D): -0.397 -0.216 3.335 3.068 ----- -0.151 RESID 21 (S): -4.173 -0.213 ----- -0.102 -1.678 0.399 RESID 22 (E): 0.570 0.196 -0.428 -1.012 -0.584 -0.278 RESID 23 (F): -1.127 -0.750 2.096 4.046 1.471 -0.517 RESID 24 (D): -7.758 -0.422 3.953 4.510 -4.366 0.057 RESID 25 (N): -3.064 -0.777 1.468 2.768 -0.339 ----- RESID 26 (K): -5.398 -0.862 0.406 2.273 -2.470 -0.875 RESID 27 (V): -1.991 -0.256 3.024 2.594 ----- -0.431 RESID 28 (T): -3.270 -0.552 -0.737 0.725 -1.244 -1.444 RESID 29 (S): 1.153 0.134 -0.945 -1.861 0.037 0.185 RESID 30 (C): 1.972 -0.466 -1.158 11.583 0.464 -0.513 RESID 31 (N): 2.879 0.920 -1.013 -4.936 0.160 0.881 RESID 32 (D): 2.281 0.803 -1.606 -3.217 2.427 -0.981 RESID 33 (N): -2.073 -0.209 -2.798 -1.296 -0.463 1.345 RESID 34 (I): 5.107 -0.296 -1.245 -2.663 -1.634 0.167 RESID 35 (L): 6.134 0.550 -5.324 -3.243 0.655 -0.081 RESID 36 (I): 7.428 1.282 -1.711 -4.888 2.396 1.841 RESID 37 (L): 9.124 1.080 -1.366 -2.648 2.613 1.686 RESID 38 (V): -2.402 0.459 -1.146 -0.593 2.742 1.919 RESID 39 (D): 1.307 0.551 ----- -2.100 -2.304 0.732 RESID 40 (F): -0.887 ----- ----- ----- ----- 0.989 RESID 53 (P): ----- 0.059 ----- 3.600 -1.093 ----- RESID 54 (Q): -9.822 0.080 5.405 2.981 ----- -0.939 RESID 55 (L): ----- -0.438 3.417 1.559 -1.614 ----- RESID 56 (E): 5.783 -0.642 2.932 5.838 -2.947 0.448 RESID 57 (K): -3.102 -0.236 3.108 1.754 -0.573 -1.193 RESID 58 (L): 3.147 -0.250 2.693 2.910 -1.403 -0.284 RESID 59 (A): -5.013 -0.631 2.825 1.462 -1.655 0.121 RESID 60 (Q): -3.758 -0.202 3.073 1.786 1.730 -1.134 RESID 61 (Q): ----- -0.190 0.570 0.679 0.001 ----- RESID 62 (Y): -1.666 0.678 -2.523 -4.274 0.149 -0.761 RESID 63 (T): -0.454 0.131 -1.277 -0.876 1.427 -0.525 RESID 64 (E): -1.049 0.331 -1.453 -1.456 0.956 0.806 RESID 65 (N): -5.470 0.583 -4.738 -2.279 2.615 -0.067 RESID 66 (V): 2.034 1.653 -3.189 -4.469 4.949 -0.146 RESID 67 (K): 7.815 0.674 -4.988 -5.343 4.510 0.499 RESID 68 (I): 7.129 0.694 -5.251 -3.074 0.435 1.097 RESID 69 (Y): 5.210 1.441 ----- -4.787 4.519 1.528 RESID 73 (I): ----- ----- 3.669 1.513 ----- ----- RESID 74 (E): 2.498 -0.593 3.305 4.075 -2.881 0.772 RESID 75 (D): -11.782 ----- 1.939 2.348 -2.052 -1.948 RESID 76 (N): -1.915 -0.460 0.630 1.534 -0.330 -0.654 RESID 77 (Q): -2.437 -0.095 3.202 2.402 -2.132 -0.026 RESID 78 (D): 5.908 -1.061 3.912 6.990 -4.740 1.832 RESID 79 (V): 6.349 -1.055 2.425 6.622 -2.771 -0.261 RESID 80 (A): -8.415 -0.838 3.163 3.945 -0.943 0.635 RESID 81 (T): -6.825 -0.217 3.765 4.254 0.031 0.268 RESID 82 (Q): -3.281 -0.409 1.773 0.809 -1.578 0.263 RESID 83 (Y): -1.644 -0.186 0.328 1.265 -0.681 -0.457 RESID 84 (G): 2.179 ----- 2.736 1.598 ----- -0.036 RESID 85 (V): -0.030 -0.494 ----- 1.324 -2.897 0.200 RESID 90 (T): ----- 1.234 -4.199 -1.122 4.756 ----- RESID 91 (I): 10.493 1.538 -0.784 -2.478 1.668 1.929 RESID 92 (L): 5.083 1.000 0.526 -1.881 ----- 1.265 RESID 93 (M): -0.719 0.980 -1.214 1.022 -2.240 0.065 RESID 94 (F): -2.080 1.108 -1.249 -2.110 5.097 1.574 RESID 95 (K): -5.271 ----- 1.590 1.273 6.735 -0.009 RESID 96 (N): 16.531 -0.477 2.798 4.754 -4.421 2.355 RESID 97 (G): ----- ----- 0.218 1.068 ----- ----- RESID 98 (K): -3.013 0.019 0.198 -1.444 -1.770 -0.588 RESID 99 (K): -0.264 -1.087 1.470 1.773 -3.227 -0.064 RESID 100 (L): 3.559 -0.331 1.648 2.058 -0.934 0.991 RESID 101 (S): -9.489 -0.140 -0.905 -1.240 0.350 -1.592 RESID 102 (Q): -2.794 -0.217 -1.342 0.611 -1.391 -0.458 RESID 103 (V): 3.101 -0.107 -0.751 -0.807 -0.188 0.287 RESID 104 (I): 1.519 ----- 0.512 -1.430 1.401 0.028 RESID 105 (G): 11.589 ----- -0.517 -1.516 ----- -0.079 RESID 106 (A): -2.781 -0.376 0.569 -0.149 -3.802 0.509 RESID 107 (D): -2.826 -0.199 1.088 -1.778 -0.549 -1.097 RESID 108 (I): 3.207 -0.357 0.053 -0.775 -0.505 -0.118 RESID 109 (S): 5.667 -0.434 5.090 3.847 -3.165 0.758 RESID 110 (K): 2.424 -0.557 ----- 2.717 -1.822 -1.009 RESID 111 (I): -6.019 -0.216 2.411 0.211 -1.853 -0.442 RESID 112 (I): -6.579 -1.025 1.583 5.454 -0.815 0.052 RESID 113 (S): -9.655 -0.166 4.562 4.212 ----- -0.337 RESID 114 (E): -2.415 -0.600 4.297 2.689 -2.822 -0.521 RESID 115 (I): -2.425 -1.059 2.969 4.967 -1.218 0.234 RESID 116 (N): -7.506 -0.053 1.884 0.500 -1.344 -0.225 RESID 117 (N): -0.157 0.216 -0.430 -1.611 1.036 -0.634 RESID 118 (N): -4.729 0.417 -3.038 -0.789 4.198 0.137 RESID 119 (I): -0.716 0.541 -2.839 -2.731 1.679 -0.494 RESID 120 (N): 10.143 -0.108 ----- -0.729 2.397 -0.123 DATA CS_STAT_INFO N RMS: 5.206 ppm Count: 92 Average Difference: -0.325 +/- 5.225 ppm DATA CS_STAT_INFO HA RMS: 0.621 ppm Count: 92 Average Difference: -0.008 +/- 0.625 ppm DATA CS_STAT_INFO C RMS: 2.471 ppm Count: 89 Average Difference: -0.645 +/- 2.399 ppm DATA CS_STAT_INFO CA RMS: 2.916 ppm Count: 99 Average Difference: -0.555 +/- 2.877 ppm DATA CS_STAT_INFO CB RMS: 2.331 ppm Count: 85 Average Difference: 0.264 +/- 2.329 ppm DATA CS_STAT_INFO HN RMS: 0.822 ppm Count: 91 Average Difference: -0.114 +/- 0.819 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 107.910 1.990 RESID 2 (G): C 174.400 174.400 173.955 0.445 RESID 2 (G): CA 45.600 45.600 45.421 0.179 RESID 2 (G): H 8.480 8.480 8.544 -0.064 RESID 3 (T): N 113.700 113.700 111.007 2.693 RESID 3 (T): C 174.900 174.900 173.732 1.168 RESID 3 (T): CA 62.400 62.400 60.573 1.827 RESID 3 (T): CB 70.000 70.000 70.297 -0.297 RESID 3 (T): H 8.090 8.090 7.678 0.412 RESID 4 (L): N 124.100 124.100 115.997 8.103 RESID 4 (L): C 177.600 177.600 175.811 1.789 RESID 4 (L): CA 55.700 55.700 55.300 0.400 RESID 4 (L): CB 42.300 42.300 39.705 2.595 RESID 4 (L): H 8.400 8.400 8.482 -0.082 RESID 5 (E): N 121.600 121.600 118.464 3.136 RESID 5 (E): C 176.500 176.500 176.562 -0.062 RESID 5 (E): CA 57.000 57.000 57.234 -0.234 RESID 5 (E): CB 29.900 29.900 30.889 -0.989 RESID 5 (E): H 8.430 8.430 8.449 -0.019 RESID 6 (A): N 124.500 124.500 122.490 2.010 RESID 6 (A): C 177.900 177.900 177.196 0.704 RESID 6 (A): CA 52.900 52.900 51.895 1.005 RESID 6 (A): CB 19.200 19.200 20.157 -0.956 RESID 6 (A): H 8.330 8.330 8.257 0.073 RESID 7 (Q): N 119.200 119.200 119.602 -0.402 RESID 7 (Q): C 176.400 176.400 174.358 2.042 RESID 7 (Q): CA 56.000 56.000 55.287 0.713 RESID 7 (Q): CB 29.200 29.200 31.235 -2.035 RESID 7 (Q): H 8.400 8.400 8.579 -0.179 RESID 8 (T): N 115.100 115.100 114.451 0.649 RESID 8 (T): C 174.500 174.500 173.470 1.030 RESID 8 (T): CA 62.300 62.300 61.709 0.591 RESID 8 (T): CB 70.000 70.000 69.341 0.659 RESID 8 (T): H 8.210 8.210 7.838 0.372 RESID 9 (Q): N 122.300 122.300 120.886 1.414 RESID 9 (Q): C 176.100 176.100 174.173 1.927 RESID 9 (Q): CA 55.900 55.900 55.642 0.258 RESID 9 (Q): CB 29.500 29.500 30.274 -0.774 RESID 9 (Q): H 8.470 8.470 8.017 0.453 RESID 10 (G): N 110.300 110.300 107.883 2.417 RESID 10 (G): CA 44.400 44.400 45.094 -0.694 RESID 10 (G): H 8.360 8.360 8.818 -0.458 RESID 11 (P): HA 4.440 4.440 4.568 -0.128 RESID 11 (P): C 177.800 177.800 177.311 0.489 RESID 11 (P): CA 63.300 63.300 61.537 1.763 RESID 11 (P): CB 32.000 32.000 33.520 -1.520 RESID 12 (G): N 109.600 109.600 110.878 -1.278 RESID 12 (G): CA 44.900 44.900 44.593 0.308 RESID 12 (G): H 8.600 8.600 8.499 0.101 RESID 13 (S): N 114.700 114.700 115.304 -0.604 RESID 13 (S): HA 4.510 4.510 4.558 -0.048 RESID 13 (S): C 175.300 175.300 174.172 1.128 RESID 13 (S): CA 57.800 57.800 57.531 0.269 RESID 13 (S): CB 62.300 62.300 64.533 -2.233 RESID 13 (S): H 8.130 8.130 7.794 0.336 RESID 14 (M): N 124.300 124.300 121.191 3.109 RESID 14 (M): HA 4.470 4.470 4.693 -0.223 RESID 14 (M): CA 55.700 55.700 55.067 0.633 RESID 14 (M): CB 32.700 32.700 32.798 -0.098 RESID 14 (M): H 9.430 9.430 8.388 1.042 RESID 15 (I): N 122.600 122.600 122.563 0.037 RESID 15 (I): HA 4.010 4.010 4.351 -0.341 RESID 15 (I): C 175.300 175.300 175.171 0.129 RESID 15 (I): CA 60.700 60.700 60.278 0.422 RESID 15 (I): CB 37.500 37.500 38.573 -1.073 RESID 15 (I): H 8.520 8.520 8.390 0.130 RESID 16 (E): N 129.300 129.300 118.932 10.368 RESID 16 (E): HA 4.370 4.370 4.720 -0.350 RESID 16 (E): C 175.500 175.500 175.083 0.417 RESID 16 (E): CA 56.100 56.100 55.158 0.942 RESID 16 (E): CB 31.400 31.400 31.198 0.202 RESID 16 (E): H 8.220 8.220 7.621 0.599 RESID 17 (Q): N 124.500 124.500 121.681 2.819 RESID 17 (Q): HA 5.120 5.120 4.692 0.428 RESID 17 (Q): C 176.000 176.000 175.021 0.979 RESID 17 (Q): CA 55.200 55.200 53.953 1.247 RESID 17 (Q): CB 30.400 30.400 31.678 -1.278 RESID 17 (Q): H 8.810 8.810 8.225 0.585 RESID 18 (I): N 118.700 118.700 119.805 -1.105 RESID 18 (I): C 174.400 174.400 173.815 0.585 RESID 18 (I): CA 59.600 59.600 60.871 -1.271 RESID 18 (I): H 8.840 8.840 8.220 0.620 RESID 19 (G): C 174.800 174.800 174.363 0.437 RESID 19 (G): CA 43.100 43.100 44.538 -1.438 RESID 20 (D): N 119.100 119.100 118.784 0.316 RESID 20 (D): HA 4.590 4.590 4.626 -0.036 RESID 20 (D): C 179.900 179.900 175.251 4.649 RESID 20 (D): CA 58.000 58.000 54.616 3.384 RESID 20 (D): H 8.090 8.090 8.208 -0.118 RESID 21 (S): N 112.000 112.000 113.827 -1.827 RESID 21 (S): HA 4.320 4.320 3.993 0.327 RESID 21 (S): CA 60.700 60.700 59.299 1.401 RESID 21 (S): CB 62.500 62.500 61.586 0.914 RESID 21 (S): H 8.750 8.750 8.333 0.417 RESID 22 (E): N 119.000 119.000 119.590 -0.590 RESID 22 (E): HA 4.580 4.580 4.189 0.391 RESID 22 (E): C 176.000 176.000 176.310 -0.310 RESID 22 (E): CA 56.200 56.200 58.412 -2.212 RESID 22 (E): CB 31.600 31.600 30.500 1.100 RESID 22 (E): H 7.660 7.660 7.877 -0.217 RESID 23 (F): N 120.900 120.900 117.754 3.146 RESID 23 (F): HA 3.570 3.570 4.442 -0.872 RESID 23 (F): C 176.500 176.500 175.477 1.023 RESID 23 (F): CA 63.100 63.100 56.767 6.333 RESID 23 (F): CB 40.700 40.700 38.627 2.072 RESID 23 (F): H 7.490 7.490 7.561 -0.071 RESID 24 (D): N 118.500 118.500 125.039 -6.539 RESID 24 (D): HA 4.630 4.630 5.055 -0.425 RESID 24 (D): C 178.400 178.400 175.137 3.263 RESID 24 (D): CA 56.700 56.700 52.473 4.227 RESID 24 (D): CB 40.200 40.200 43.925 -3.725 RESID 24 (D): H 8.900 8.900 8.907 -0.007 RESID 25 (N): N 117.200 117.200 118.550 -1.350 RESID 25 (N): HA 4.200 4.200 4.894 -0.694 RESID 25 (N): C 176.400 176.400 175.159 1.241 RESID 25 (N): CA 56.000 56.000 52.709 3.291 RESID 25 (N): CB 39.000 39.000 39.610 -0.610 RESID 26 (K): N 112.800 112.800 115.852 -3.052 RESID 26 (K): HA 4.000 4.000 4.839 -0.839 RESID 26 (K): C 175.500 175.500 175.294 0.206 RESID 26 (K): CA 56.300 56.300 54.365 1.935 RESID 26 (K): CB 33.000 33.000 35.546 -2.546 RESID 26 (K): H 7.730 7.730 8.772 -1.042 RESID 27 (V): N 114.500 114.500 117.060 -2.560 RESID 27 (V): HA 4.040 4.040 4.440 -0.400 RESID 27 (V): C 177.900 177.900 175.600 2.300 RESID 27 (V): CA 63.700 63.700 60.815 2.885 RESID 27 (V): H 7.680 7.680 8.325 -0.645 RESID 28 (T): N 110.000 110.000 114.247 -4.247 RESID 28 (T): HA 3.710 3.710 3.892 -0.182 RESID 28 (T): C 175.800 175.800 176.227 -0.427 RESID 28 (T): CA 65.200 65.200 64.849 0.351 RESID 28 (T): CB 68.100 68.100 68.406 -0.306 RESID 28 (T): H 7.010 7.010 8.581 -1.571 RESID 29 (S): N 113.600 113.600 112.993 0.607 RESID 29 (S): HA 4.480 4.480 4.321 0.159 RESID 29 (S): C 174.200 174.200 175.775 -1.575 RESID 29 (S): CA 58.500 58.500 60.002 -1.502 RESID 29 (S): CB 63.300 63.300 63.103 0.197 RESID 29 (S): H 8.350 8.350 8.035 0.315 RESID 30 (C): N 120.000 120.000 119.659 0.341 RESID 30 (C): HA 4.120 4.120 4.398 -0.278 RESID 30 (C): C 174.200 174.200 176.135 -1.935 RESID 30 (C): CA 69.700 69.700 59.306 10.394 RESID 30 (C): CB 27.800 27.800 26.689 1.111 RESID 30 (C): H 6.810 6.810 7.257 -0.447 RESID 31 (N): N 124.300 124.300 120.855 3.445 RESID 31 (N): HA 5.110 5.110 4.224 0.886 RESID 31 (N): C 174.900 174.900 176.161 -1.261 RESID 31 (N): CA 52.400 52.400 57.147 -4.747 RESID 31 (N): CB 38.500 38.500 38.386 0.114 RESID 31 (N): H 8.760 8.760 8.104 0.656 RESID 32 (D): N 119.000 119.000 116.667 2.333 RESID 32 (D): HA 4.560 4.560 3.844 0.716 RESID 32 (D): C 176.600 176.600 178.731 -2.131 RESID 32 (D): CA 53.500 53.500 56.431 -2.931 RESID 32 (D): CB 42.000 42.000 39.595 2.405 RESID 32 (D): H 7.720 7.720 8.726 -1.006 RESID 33 (N): N 115.400 115.400 118.849 -3.449 RESID 33 (N): HA 4.170 4.170 4.443 -0.273 RESID 33 (N): C 173.700 173.700 176.461 -2.761 RESID 33 (N): CA 54.300 54.300 55.651 -1.351 RESID 33 (N): CB 37.800 37.800 38.753 -0.953 RESID 33 (N): H 9.750 9.750 7.964 1.786 RESID 34 (I): N 120.700 120.700 115.348 5.352 RESID 34 (I): HA 4.020 4.020 4.290 -0.270 RESID 34 (I): C 175.500 175.500 176.772 -1.272 RESID 34 (I): CA 59.400 59.400 62.099 -2.699 RESID 34 (I): CB 37.500 37.500 39.446 -1.946 RESID 34 (I): H 7.850 7.850 7.620 0.230 RESID 35 (L): N 128.400 128.400 120.590 7.810 RESID 35 (L): HA 4.670 4.670 4.086 0.584 RESID 35 (L): C 173.700 173.700 178.811 -5.111 RESID 35 (L): CA 54.900 54.900 57.232 -2.332 RESID 35 (L): CB 42.400 42.400 41.942 0.458 RESID 35 (L): H 8.100 8.100 7.965 0.135 RESID 36 (I): N 128.800 128.800 121.267 7.533 RESID 36 (I): HA 5.050 5.050 3.903 1.147 RESID 36 (I): C 175.800 175.800 177.370 -1.570 RESID 36 (I): CA 59.800 59.800 64.725 -4.925 RESID 36 (I): CB 39.900 39.900 37.569 2.331 RESID 36 (I): H 9.320 9.320 7.613 1.707 RESID 37 (L): N 129.600 129.600 120.327 9.273 RESID 37 (L): HA 5.270 5.270 4.262 1.008 RESID 37 (L): C 175.500 175.500 176.847 -1.347 RESID 37 (L): CA 54.000 54.000 55.599 -1.599 RESID 37 (L): CB 44.800 44.800 42.446 2.354 RESID 37 (L): H 9.400 9.400 7.825 1.575 RESID 38 (V): N 120.100 120.100 122.448 -2.348 RESID 38 (V): HA 4.590 4.590 3.903 0.687 RESID 38 (V): C 174.000 174.000 175.358 -1.358 RESID 38 (V): CA 61.100 61.100 64.235 -3.135 RESID 38 (V): CB 33.500 33.500 31.481 2.019 RESID 38 (V): H 9.440 9.440 7.594 1.846 RESID 39 (D): N 125.600 125.600 125.823 -0.223 RESID 39 (D): HA 5.170 5.170 4.718 0.452 RESID 39 (D): CA 51.900 51.900 54.291 -2.391 RESID 39 (D): CB 38.800 38.800 41.115 -2.315 RESID 39 (D): H 9.240 9.240 8.469 0.771 RESID 40 (F): N 119.600 119.600 119.483 0.117 RESID 40 (F): H 8.860 8.860 7.893 0.967 RESID 53 (P): HA 4.410 4.410 4.706 -0.296 RESID 53 (P): CA 65.500 65.500 63.358 2.142 RESID 53 (P): CB 30.800 30.800 29.510 1.290 RESID 54 (Q): N 115.300 115.300 122.465 -7.165 RESID 54 (Q): HA 4.200 4.200 4.354 -0.154 RESID 54 (Q): C 179.400 179.400 172.594 6.806 RESID 54 (Q): CA 58.000 58.000 55.963 2.037 RESID 54 (Q): H 7.080 7.080 7.674 -0.594 RESID 55 (L): HA 3.990 3.990 4.483 -0.493 RESID 55 (L): C 178.700 178.700 175.602 3.098 RESID 55 (L): CA 57.300 57.300 54.664 2.636 RESID 55 (L): CB 41.300 41.300 42.020 -0.720 RESID 56 (E): N 118.900 118.900 123.770 -4.870 RESID 56 (E): HA 3.840 3.840 4.439 -0.599 RESID 56 (E): C 179.100 179.100 175.474 3.626 RESID 56 (E): CA 59.500 59.500 56.431 3.069 RESID 56 (E): CB 29.000 29.000 31.335 -2.335 RESID 56 (E): H 8.150 8.150 8.634 -0.484 RESID 57 (K): N 117.000 117.000 124.382 -7.382 RESID 57 (K): HA 4.070 4.070 4.576 -0.506 RESID 57 (K): C 179.800 179.800 175.539 4.261 RESID 57 (K): CA 59.000 59.000 56.468 2.532 RESID 57 (K): CB 31.900 31.900 33.196 -1.296 RESID 57 (K): H 7.160 7.160 8.722 -1.562 RESID 58 (L): N 119.900 119.900 124.406 -4.506 RESID 58 (L): HA 4.200 4.200 4.402 -0.202 RESID 58 (L): C 178.700 178.700 175.012 3.688 RESID 58 (L): CA 57.700 57.700 54.552 3.148 RESID 58 (L): CB 41.700 41.700 43.047 -1.347 RESID 58 (L): H 7.650 7.650 8.501 -0.851 RESID 59 (A): N 120.700 120.700 126.115 -5.415 RESID 59 (A): HA 3.860 3.860 4.578 -0.718 RESID 59 (A): C 180.000 180.000 176.607 3.393 RESID 59 (A): CA 54.600 54.600 52.397 2.203 RESID 59 (A): CB 18.000 18.000 20.657 -2.657 RESID 59 (A): H 8.440 8.440 8.328 0.112 RESID 60 (Q): N 113.100 113.100 122.735 -9.635 RESID 60 (Q): HA 4.060 4.060 4.747 -0.687 RESID 60 (Q): C 177.800 177.800 174.695 3.105 RESID 60 (Q): CA 57.500 57.500 52.454 5.046 RESID 60 (Q): CB 28.800 28.800 28.233 0.567 RESID 60 (Q): H 7.340 7.340 8.481 -1.141 RESID 61 (Q): HA 4.030 4.030 4.298 -0.268 RESID 61 (Q): C 177.300 177.300 176.620 0.680 RESID 61 (Q): CA 57.800 57.800 56.981 0.819 RESID 61 (Q): CB 29.000 29.000 29.029 -0.029 RESID 62 (Y): N 117.300 117.300 118.412 -1.112 RESID 62 (Y): HA 4.980 4.980 4.441 0.539 RESID 62 (Y): C 175.800 175.800 178.455 -2.655 RESID 62 (Y): CA 57.100 57.100 61.220 -4.120 RESID 62 (Y): CB 37.900 37.900 37.660 0.240 RESID 62 (Y): H 7.950 7.950 8.495 -0.545 RESID 63 (T): N 111.900 111.900 112.340 -0.440 RESID 63 (T): HA 4.190 4.190 3.942 0.248 RESID 63 (T): C 175.700 175.700 176.789 -1.089 RESID 63 (T): CA 64.600 64.600 65.424 -0.824 RESID 63 (T): CB 69.200 69.200 68.168 1.032 RESID 63 (T): H 7.110 7.110 7.534 -0.424 RESID 64 (E): N 117.500 117.500 118.581 -1.081 RESID 64 (E): HA 4.300 4.300 3.937 0.363 RESID 64 (E): C 177.400 177.400 178.907 -1.507 RESID 64 (E): CA 58.000 58.000 59.193 -1.193 RESID 64 (E): CB 30.100 30.100 29.122 0.978 RESID 64 (E): H 8.610 8.610 7.812 0.798 RESID 65 (N): N 113.300 113.300 118.808 -5.508 RESID 65 (N): HA 4.990 4.990 4.412 0.578 RESID 65 (N): C 173.600 173.600 178.035 -4.435 RESID 65 (N): CA 54.000 54.000 55.674 -1.674 RESID 65 (N): CB 41.100 41.100 38.019 3.081 RESID 65 (N): H 8.050 8.050 8.137 -0.087 RESID 66 (V): N 119.200 119.200 117.252 1.948 RESID 66 (V): HA 5.540 5.540 3.876 1.664 RESID 66 (V): C 174.900 174.900 178.027 -3.127 RESID 66 (V): CA 59.900 59.900 64.316 -4.416 RESID 66 (V): CB 35.700 35.700 30.841 4.859 RESID 66 (V): H 7.890 7.890 7.982 -0.092 RESID 67 (K): N 127.600 127.600 119.439 8.161 RESID 67 (K): HA 4.560 4.560 3.838 0.722 RESID 67 (K): C 173.600 173.600 178.261 -4.661 RESID 67 (K): CA 54.100 54.100 59.216 -5.116 RESID 67 (K): CB 36.200 36.200 31.760 4.440 RESID 67 (K): H 8.700 8.700 8.428 0.272 RESID 68 (I): N 123.200 123.200 115.701 7.499 RESID 68 (I): HA 4.580 4.580 3.890 0.690 RESID 68 (I): C 173.900 173.900 178.898 -4.998 RESID 68 (I): CA 60.500 60.500 63.331 -2.831 RESID 68 (I): CB 38.500 38.500 38.046 0.454 RESID 68 (I): H 8.770 8.770 7.619 1.151 RESID 69 (Y): N 124.400 124.400 118.156 6.244 RESID 69 (Y): HA 5.660 5.660 4.261 1.399 RESID 69 (Y): CA 55.600 55.600 59.975 -4.375 RESID 69 (Y): CB 43.400 43.400 39.004 4.396 RESID 69 (Y): H 9.060 9.060 7.626 1.434 RESID 73 (I): C 177.400 177.400 174.083 3.317 RESID 73 (I): CA 62.600 62.600 61.040 1.560 RESID 74 (E): N 121.800 121.800 120.002 1.798 RESID 74 (E): HA 4.280 4.280 4.836 -0.556 RESID 74 (E): C 177.800 177.800 174.519 3.281 RESID 74 (E): CA 58.900 58.900 55.245 3.655 RESID 74 (E): CB 29.700 29.700 33.157 -3.457 RESID 74 (E): H 8.560 8.560 7.945 0.615 RESID 75 (D): N 114.200 114.200 124.317 -10.117 RESID 75 (D): C 175.800 175.800 174.206 1.594 RESID 75 (D): CA 54.000 54.000 51.313 2.687 RESID 75 (D): CB 42.800 42.800 45.398 -2.598 RESID 75 (D): H 6.840 6.840 8.801 -1.961 RESID 76 (N): N 118.400 118.400 117.603 0.797 RESID 76 (N): HA 5.020 5.020 5.443 -0.423 RESID 76 (N): C 174.000 174.000 173.657 0.343 RESID 76 (N): CA 53.700 53.700 52.155 1.545 RESID 76 (N): CB 41.600 41.600 42.410 -0.811 RESID 76 (N): H 7.600 7.600 8.219 -0.619 RESID 77 (Q): N 122.000 122.000 123.205 -1.205 RESID 77 (Q): HA 4.740 4.740 4.879 -0.139 RESID 77 (Q): C 177.800 177.800 174.107 3.693 RESID 77 (Q): CA 56.400 56.400 54.456 1.944 RESID 77 (Q): CB 30.600 30.600 33.572 -2.972 RESID 77 (Q): H 9.040 9.040 9.216 -0.176 RESID 78 (D): N 125.900 125.900 117.944 7.956 RESID 78 (D): HA 4.410 4.410 5.582 -1.172 RESID 78 (D): C 178.900 178.900 175.244 3.656 RESID 78 (D): CA 58.700 58.700 52.169 6.531 RESID 78 (D): CB 40.000 40.000 45.416 -5.416 RESID 78 (D): H 10.210 10.210 9.309 0.901 RESID 79 (V): N 123.800 123.800 117.210 6.590 RESID 79 (V): HA 3.490 3.490 4.733 -1.243 RESID 79 (V): C 178.400 178.400 175.352 3.048 RESID 79 (V): CA 66.500 66.500 61.133 5.367 RESID 79 (V): CB 30.500 30.500 35.775 -5.275 RESID 79 (V): H 8.130 8.130 8.834 -0.704 RESID 80 (A): N 121.800 121.800 128.547 -6.747 RESID 80 (A): HA 3.510 3.510 4.619 -1.109 RESID 80 (A): C 179.600 179.600 176.644 2.956 RESID 80 (A): CA 54.900 54.900 51.016 3.884 RESID 80 (A): CB 17.300 17.300 18.776 -1.476 RESID 80 (A): H 9.250 9.250 8.248 1.002 RESID 81 (T): N 113.200 113.200 113.716 -0.516 RESID 81 (T): HA 3.960 3.960 4.389 -0.429 RESID 81 (T): C 177.700 177.700 174.694 3.006 RESID 81 (T): CA 66.400 66.400 61.961 4.439 RESID 81 (T): CB 68.500 68.500 69.227 -0.727 RESID 81 (T): H 7.990 7.990 7.987 0.003 RESID 82 (Q): N 123.800 123.800 125.522 -1.722 RESID 82 (Q): HA 3.850 3.850 4.203 -0.353 RESID 82 (Q): C 177.900 177.900 176.410 1.490 RESID 82 (Q): CA 58.900 58.900 57.155 1.745 RESID 82 (Q): CB 28.000 28.000 28.875 -0.875 RESID 82 (Q): H 8.170 8.170 8.848 -0.678 RESID 83 (Y): N 112.900 112.900 116.746 -3.846 RESID 83 (Y): HA 4.430 4.430 4.526 -0.096 RESID 83 (Y): C 175.300 175.300 175.792 -0.492 RESID 83 (Y): CA 59.000 59.000 58.274 0.726 RESID 83 (Y): CB 38.500 38.500 38.623 -0.123 RESID 83 (Y): H 7.780 7.780 8.327 -0.547 RESID 84 (G): N 110.200 110.200 108.407 1.793 RESID 84 (G): C 175.300 175.300 172.609 2.691 RESID 84 (G): CA 47.100 47.100 44.095 3.005 RESID 84 (G): H 7.670 7.670 7.704 -0.034 RESID 85 (V): N 121.300 121.300 119.080 2.220 RESID 85 (V): HA 3.870 3.870 4.298 -0.428 RESID 85 (V): CA 63.000 63.000 61.697 1.302 RESID 85 (V): CB 30.500 30.500 33.934 -3.434 RESID 85 (V): H 8.500 8.500 8.261 0.239 RESID 90 (T): HA 5.170 5.170 3.939 1.231 RESID 90 (T): C 172.300 172.300 176.386 -4.086 RESID 90 (T): CA 63.500 63.500 64.704 -1.204 RESID 90 (T): CB 73.300 73.300 68.555 4.745 RESID 91 (I): N 126.600 126.600 116.835 9.765 RESID 91 (I): HA 5.590 5.590 4.107 1.483 RESID 91 (I): C 175.900 175.900 176.673 -0.773 RESID 91 (I): CA 58.400 58.400 61.226 -2.826 RESID 91 (I): CB 40.000 40.000 38.065 1.935 RESID 91 (I): H 9.340 9.340 7.444 1.896 RESID 92 (L): N 125.700 125.700 119.790 5.910 RESID 92 (L): HA 5.120 5.120 3.944 1.176 RESID 92 (L): C 176.100 176.100 175.836 0.264 RESID 92 (L): CA 53.100 53.100 54.885 -1.785 RESID 92 (L): H 9.120 9.120 7.619 1.501 RESID 93 (M): N 117.700 117.700 118.744 -1.044 RESID 93 (M): HA 5.860 5.860 4.732 1.128 RESID 93 (M): C 174.400 174.400 176.229 -1.829 RESID 93 (M): CA 54.400 54.400 53.892 0.508 RESID 93 (M): CB 34.100 34.100 35.134 -1.034 RESID 93 (M): H 8.080 8.080 8.130 -0.050 RESID 94 (F): N 123.300 123.300 123.935 -0.635 RESID 94 (F): HA 5.570 5.570 4.399 1.171 RESID 94 (F): C 174.800 174.800 176.252 -1.452 RESID 94 (F): CA 55.900 55.900 58.973 -3.073 RESID 94 (F): CB 44.800 44.800 39.773 5.027 RESID 94 (F): H 9.990 9.990 8.509 1.481 RESID 95 (K): N 117.100 117.100 122.665 -5.565 RESID 95 (K): C 176.500 176.500 176.016 0.484 RESID 95 (K): CA 57.500 57.500 56.259 1.241 RESID 95 (K): CB 37.200 37.200 30.619 6.581 RESID 95 (K): H 8.630 8.630 8.725 -0.095 RESID 96 (N): N 130.400 130.400 114.653 15.747 RESID 96 (N): HA 4.820 4.820 5.441 -0.621 RESID 96 (N): C 175.900 175.900 172.983 2.917 RESID 96 (N): CA 54.500 54.500 49.670 4.830 RESID 96 (N): CB 36.900 36.900 40.829 -3.929 RESID 96 (N): H 10.190 10.190 8.192 1.998 RESID 97 (G): C 173.700 173.700 173.702 -0.002 RESID 97 (G): CA 46.000 46.000 45.510 0.490 RESID 98 (K): N 120.300 120.300 121.930 -1.630 RESID 98 (K): HA 4.740 4.740 4.797 -0.057 RESID 98 (K): C 175.500 175.500 174.907 0.593 RESID 98 (K): CA 54.700 54.700 54.764 -0.064 RESID 98 (K): CB 34.200 34.200 35.252 -1.052 RESID 98 (K): H 7.840 7.840 8.296 -0.456 RESID 99 (K): N 124.900 124.900 122.218 2.682 RESID 99 (K): HA 3.610 3.610 5.211 -1.601 RESID 99 (K): C 176.300 176.300 175.499 0.801 RESID 99 (K): CA 56.600 56.600 54.739 1.861 RESID 99 (K): CB 31.500 31.500 34.419 -2.920 RESID 99 (K): H 8.880 8.880 8.518 0.362 RESID 100 (L): N 128.800 128.800 126.410 2.390 RESID 100 (L): HA 4.440 4.440 4.598 -0.158 RESID 100 (L): C 177.400 177.400 175.166 2.234 RESID 100 (L): CA 55.300 55.300 53.955 1.345 RESID 100 (L): CB 44.100 44.100 46.286 -2.187 RESID 100 (L): H 9.320 9.320 8.837 0.483 RESID 101 (S): N 109.000 109.000 117.609 -8.609 RESID 101 (S): HA 4.550 4.550 5.068 -0.518 RESID 101 (S): C 172.400 172.400 173.504 -1.104 RESID 101 (S): CA 57.200 57.200 57.879 -0.679 RESID 101 (S): CB 64.400 64.400 63.145 1.255 RESID 101 (S): H 7.260 7.260 8.684 -1.424 RESID 102 (Q): N 119.900 119.900 124.436 -4.536 RESID 102 (Q): HA 5.220 5.220 5.607 -0.387 RESID 102 (Q): C 173.800 173.800 174.937 -1.137 RESID 102 (Q): CA 54.400 54.400 53.687 0.713 RESID 102 (Q): CB 31.800 31.800 32.651 -0.851 RESID 102 (Q): H 8.230 8.230 9.201 -0.971 RESID 103 (V): N 123.800 123.800 121.502 2.298 RESID 103 (V): HA 4.330 4.330 4.420 -0.090 RESID 103 (V): C 174.600 174.600 175.328 -0.728 RESID 103 (V): CA 61.700 61.700 62.117 -0.417 RESID 103 (V): CB 34.600 34.600 34.908 -0.308 RESID 103 (V): H 9.310 9.310 9.150 0.160 RESID 104 (I): N 129.400 129.400 127.892 1.508 RESID 104 (I): C 176.400 176.400 175.466 0.934 RESID 104 (I): CA 61.500 61.500 62.733 -1.233 RESID 104 (I): CB 38.700 38.700 36.910 1.790 RESID 104 (I): H 8.970 8.970 8.737 0.233 RESID 105 (G): N 115.400 115.400 103.428 11.972 RESID 105 (G): C 172.700 172.700 173.787 -1.087 RESID 105 (G): CA 43.700 43.700 45.345 -1.645 RESID 105 (G): H 8.500 8.500 8.551 -0.051 RESID 106 (A): N 120.200 120.200 121.295 -1.095 RESID 106 (A): HA 4.380 4.380 4.713 -0.333 RESID 106 (A): C 176.300 176.300 175.837 0.463 RESID 106 (A): CA 50.500 50.500 50.368 0.132 RESID 106 (A): CB 18.400 18.400 22.349 -3.949 RESID 106 (A): H 8.360 8.360 7.861 0.499 RESID 107 (D): N 121.100 121.100 120.383 0.717 RESID 107 (D): HA 4.770 4.770 5.334 -0.564 RESID 107 (D): C 176.600 176.600 175.750 0.850 RESID 107 (D): CA 52.600 52.600 53.780 -1.180 RESID 107 (D): CB 40.600 40.600 41.811 -1.211 RESID 107 (D): H 7.610 7.610 8.546 -0.936 RESID 108 (I): N 125.700 125.700 122.858 2.842 RESID 108 (I): HA 4.010 4.010 4.373 -0.363 RESID 108 (I): C 176.400 176.400 175.888 0.512 RESID 108 (I): CA 60.700 60.700 61.452 -0.752 RESID 108 (I): CB 38.300 38.300 38.924 -0.624 RESID 108 (I): H 8.550 8.550 8.344 0.206 RESID 109 (S): N 117.700 117.700 109.962 7.738 RESID 109 (S): HA 4.180 4.180 4.526 -0.346 RESID 109 (S): C 177.300 177.300 171.720 5.580 RESID 109 (S): CA 61.700 61.700 58.102 3.598 RESID 109 (S): CB 62.100 62.100 64.564 -2.464 RESID 109 (S): H 8.330 8.330 7.438 0.892 RESID 110 (K): N 123.200 123.200 119.516 3.684 RESID 110 (K): HA 4.220 4.220 4.626 -0.406 RESID 110 (K): CA 58.100 58.100 55.319 2.781 RESID 110 (K): CB 32.300 32.300 35.785 -3.485 RESID 110 (K): H 7.480 7.480 8.662 -1.182 RESID 111 (I): N 119.300 119.300 121.225 -1.925 RESID 111 (I): HA 4.030 4.030 4.490 -0.460 RESID 111 (I): C 177.200 177.200 174.169 3.031 RESID 111 (I): CA 61.100 61.100 60.406 0.695 RESID 111 (I): CB 37.800 37.800 42.111 -4.311 RESID 111 (I): H 7.640 7.640 8.623 -0.983 RESID 112 (I): N 118.700 118.700 125.576 -6.876 RESID 112 (I): HA 3.430 3.430 4.486 -1.056 RESID 112 (I): C 177.700 177.700 176.309 1.391 RESID 112 (I): CA 66.100 66.100 61.149 4.951 RESID 112 (I): CB 38.500 38.500 38.940 -0.440 RESID 112 (I): H 8.410 8.410 8.468 -0.058 RESID 113 (S): N 113.800 113.800 122.426 -8.626 RESID 113 (S): HA 4.200 4.200 4.225 -0.025 RESID 113 (S): C 177.200 177.200 172.472 4.728 RESID 113 (S): CA 62.000 62.000 57.287 4.713 RESID 113 (S): H 7.920 7.920 8.376 -0.456 RESID 114 (E): N 119.400 119.400 121.705 -2.305 RESID 114 (E): HA 4.150 4.150 4.584 -0.434 RESID 114 (E): C 179.900 179.900 175.127 4.773 RESID 114 (E): CA 58.500 58.500 56.055 2.445 RESID 114 (E): CB 27.300 27.300 30.015 -2.715 RESID 114 (E): H 8.010 8.010 8.403 -0.393 RESID 115 (I): N 121.700 121.700 125.044 -3.344 RESID 115 (I): HA 3.380 3.380 4.442 -1.062 RESID 115 (I): C 178.100 178.100 175.407 2.693 RESID 115 (I): CA 66.000 66.000 61.414 4.586 RESID 115 (I): CB 37.700 37.700 40.692 -2.992 RESID 115 (I): H 8.370 8.370 8.305 0.065 RESID 116 (N): N 116.100 116.100 123.725 -7.625 RESID 116 (N): HA 4.330 4.330 4.367 -0.037 RESID 116 (N): C 177.900 177.900 176.035 1.865 RESID 116 (N): CA 55.900 55.900 55.391 0.509 RESID 116 (N): CB 37.600 37.600 38.891 -1.291 RESID 116 (N): H 8.230 8.230 8.723 -0.493 RESID 117 (N): N 115.400 115.400 115.835 -0.435 RESID 117 (N): HA 4.630 4.630 4.440 0.190 RESID 117 (N): C 176.200 176.200 177.295 -1.095 RESID 117 (N): CA 54.300 54.300 55.780 -1.480 RESID 117 (N): CB 39.100 39.100 37.904 1.196 RESID 117 (N): H 7.930 7.930 8.468 -0.538 RESID 118 (N): N 115.400 115.400 121.173 -5.773 RESID 118 (N): HA 5.010 5.010 4.614 0.396 RESID 118 (N): C 174.400 174.400 177.425 -3.025 RESID 118 (N): CA 54.200 54.200 55.067 -0.867 RESID 118 (N): CB 42.200 42.200 38.279 3.921 RESID 118 (N): H 7.710 7.710 7.563 0.147 RESID 119 (I): N 117.300 117.300 117.919 -0.619 RESID 119 (I): HA 4.320 4.320 3.778 0.542 RESID 119 (I): C 174.900 174.900 177.753 -2.853 RESID 119 (I): CA 62.200 62.200 65.004 -2.804 RESID 119 (I): CB 39.200 39.200 37.529 1.671 RESID 119 (I): H 7.520 7.520 7.984 -0.464 RESID 120 (N): N 124.900 124.900 114.214 10.686 RESID 120 (N): HA 4.510 4.510 4.510 -0.000 RESID 120 (N): CA 55.000 55.000 56.376 -1.376 RESID 120 (N): CB 40.200 40.200 37.855 2.345 RESID 120 (N): H 7.960 7.960 8.031 -0.071 N HA C CA CB H RESID 3 (T): 2.693 ----- 1.168 1.827 -0.297 0.412 RESID 4 (L): 8.103 ----- 1.789 0.400 2.595 -0.082 RESID 5 (E): 3.136 ----- -0.062 -0.234 -0.989 -0.019 RESID 6 (A): 2.010 ----- 0.704 1.005 -0.956 0.073 RESID 7 (Q): -0.402 ----- 2.042 0.713 -2.035 -0.179 RESID 8 (T): 0.649 ----- 1.030 0.591 0.659 0.372 RESID 9 (Q): 1.414 ----- 1.927 0.258 -0.774 0.453 RESID 10 (G): 2.417 ----- ----- -0.694 ----- -0.458 RESID 11 (P): ----- -0.128 0.489 1.763 -1.520 ----- RESID 12 (G): -1.278 ----- ----- 0.308 ----- 0.101 RESID 13 (S): -0.604 -0.048 1.128 0.269 -2.233 0.336 RESID 14 (M): 3.109 -0.223 ----- 0.633 -0.098 1.042 RESID 15 (I): 0.037 -0.341 0.129 0.422 -1.073 0.130 RESID 16 (E): 10.368 -0.350 0.417 0.942 0.202 0.599 RESID 17 (Q): 2.819 0.428 0.979 1.247 -1.278 0.585 RESID 18 (I): -1.105 ----- 0.585 -1.271 ----- 0.620 RESID 19 (G): ----- ----- 0.437 -1.438 ----- ----- RESID 20 (D): 0.316 -0.036 4.649 3.384 ----- -0.118 RESID 21 (S): -1.827 0.327 ----- 1.401 0.914 0.417 RESID 22 (E): -0.590 0.391 -0.310 -2.212 1.100 -0.217 RESID 23 (F): 3.146 -0.872 1.023 6.333 2.072 -0.071 RESID 24 (D): -6.539 -0.425 3.263 4.227 -3.725 -0.007 RESID 25 (N): -1.350 -0.694 1.241 3.291 -0.610 ----- RESID 26 (K): -3.052 -0.839 0.206 1.935 -2.546 -1.042 RESID 27 (V): -2.560 -0.400 2.300 2.885 ----- -0.645 RESID 28 (T): -4.247 -0.182 -0.427 0.351 -0.306 -1.571 RESID 29 (S): 0.607 0.159 -1.575 -1.502 0.197 0.315 RESID 30 (C): 0.341 -0.278 -1.935 10.394 1.111 -0.447 RESID 31 (N): 3.445 0.886 -1.261 -4.747 0.114 0.656 RESID 32 (D): 2.333 0.716 -2.131 -2.931 2.405 -1.006 RESID 33 (N): -3.449 -0.273 -2.761 -1.351 -0.953 1.786 RESID 34 (I): 5.352 -0.270 -1.272 -2.699 -1.946 0.230 RESID 35 (L): 7.810 0.584 -5.111 -2.332 0.458 0.135 RESID 36 (I): 7.533 1.147 -1.570 -4.925 2.331 1.707 RESID 37 (L): 9.273 1.008 -1.347 -1.599 2.354 1.575 RESID 38 (V): -2.348 0.687 -1.358 -3.135 2.019 1.846 RESID 39 (D): -0.223 0.452 ----- -2.391 -2.315 0.771 RESID 40 (F): 0.117 ----- ----- ----- ----- 0.967 RESID 53 (P): ----- -0.296 ----- 2.142 1.290 ----- RESID 54 (Q): -7.165 -0.154 6.806 2.037 ----- -0.594 RESID 55 (L): ----- -0.493 3.098 2.636 -0.720 ----- RESID 56 (E): -4.870 -0.599 3.626 3.069 -2.335 -0.484 RESID 57 (K): -7.382 -0.506 4.261 2.532 -1.296 -1.562 RESID 58 (L): -4.506 -0.202 3.688 3.148 -1.347 -0.851 RESID 59 (A): -5.415 -0.718 3.393 2.203 -2.657 0.112 RESID 60 (Q): -9.635 -0.687 3.105 5.046 0.567 -1.141 RESID 61 (Q): ----- -0.268 0.680 0.819 -0.029 ----- RESID 62 (Y): -1.112 0.539 -2.655 -4.120 0.240 -0.545 RESID 63 (T): -0.440 0.248 -1.089 -0.824 1.032 -0.424 RESID 64 (E): -1.081 0.363 -1.507 -1.193 0.978 0.798 RESID 65 (N): -5.508 0.578 -4.435 -1.674 3.081 -0.087 RESID 66 (V): 1.948 1.664 -3.127 -4.416 4.859 -0.092 RESID 67 (K): 8.161 0.722 -4.661 -5.116 4.440 0.272 RESID 68 (I): 7.499 0.690 -4.998 -2.831 0.454 1.151 RESID 69 (Y): 6.244 1.399 ----- -4.375 4.396 1.434 RESID 73 (I): ----- ----- 3.317 1.560 ----- ----- RESID 74 (E): 1.798 -0.556 3.281 3.655 -3.457 0.615 RESID 75 (D): -10.117 ----- 1.594 2.687 -2.598 -1.961 RESID 76 (N): 0.797 -0.423 0.343 1.545 -0.811 -0.619 RESID 77 (Q): -1.205 -0.139 3.693 1.944 -2.972 -0.176 RESID 78 (D): 7.956 -1.172 3.656 6.531 -5.416 0.901 RESID 79 (V): 6.590 -1.243 3.048 5.367 -5.275 -0.704 RESID 80 (A): -6.747 -1.109 2.956 3.884 -1.476 1.002 RESID 81 (T): -0.516 -0.429 3.006 4.439 -0.727 0.003 RESID 82 (Q): -1.722 -0.353 1.490 1.745 -0.875 -0.678 RESID 83 (Y): -3.846 -0.096 -0.492 0.726 -0.123 -0.547 RESID 84 (G): 1.793 ----- 2.691 3.005 ----- -0.034 RESID 85 (V): 2.220 -0.428 ----- 1.302 -3.434 0.239 RESID 90 (T): ----- 1.231 -4.086 -1.204 4.745 ----- RESID 91 (I): 9.765 1.483 -0.773 -2.826 1.935 1.896 RESID 92 (L): 5.910 1.176 0.264 -1.785 ----- 1.501 RESID 93 (M): -1.044 1.128 -1.829 0.508 -1.034 -0.050 RESID 94 (F): -0.635 1.171 -1.452 -3.073 5.027 1.481 RESID 95 (K): -5.565 ----- 0.484 1.241 6.581 -0.095 RESID 96 (N): 15.747 -0.621 2.917 4.830 -3.929 1.998 RESID 97 (G): ----- ----- -0.002 0.490 ----- ----- RESID 98 (K): -1.630 -0.057 0.593 -0.064 -1.052 -0.456 RESID 99 (K): 2.682 -1.601 0.801 1.861 -2.920 0.362 RESID 100 (L): 2.390 -0.158 2.234 1.345 -2.187 0.483 RESID 101 (S): -8.609 -0.518 -1.104 -0.679 1.255 -1.424 RESID 102 (Q): -4.536 -0.387 -1.137 0.713 -0.851 -0.971 RESID 103 (V): 2.298 -0.090 -0.728 -0.417 -0.308 0.160 RESID 104 (I): 1.508 ----- 0.934 -1.233 1.790 0.233 RESID 105 (G): 11.972 ----- -1.087 -1.645 ----- -0.051 RESID 106 (A): -1.095 -0.333 0.463 0.132 -3.949 0.499 RESID 107 (D): 0.717 -0.564 0.850 -1.180 -1.211 -0.936 RESID 108 (I): 2.842 -0.363 0.512 -0.752 -0.624 0.206 RESID 109 (S): 7.738 -0.346 5.580 3.598 -2.464 0.892 RESID 110 (K): 3.684 -0.406 ----- 2.781 -3.485 -1.182 RESID 111 (I): -1.925 -0.460 3.031 0.695 -4.311 -0.983 RESID 112 (I): -6.876 -1.056 1.391 4.951 -0.440 -0.058 RESID 113 (S): -8.626 -0.025 4.728 4.713 ----- -0.456 RESID 114 (E): -2.305 -0.434 4.773 2.445 -2.715 -0.393 RESID 115 (I): -3.344 -1.062 2.693 4.586 -2.992 0.065 RESID 116 (N): -7.625 -0.037 1.865 0.509 -1.291 -0.493 RESID 117 (N): -0.435 0.190 -1.095 -1.480 1.196 -0.538 RESID 118 (N): -5.773 0.396 -3.025 -0.867 3.921 0.147 RESID 119 (I): -0.619 0.542 -2.853 -2.804 1.671 -0.464 RESID 120 (N): 10.686 -0.000 ----- -1.376 2.345 -0.071 DATA CS_STAT_INFO N RMS: 5.157 ppm Count: 92 Average Difference: -0.440 +/- 5.167 ppm DATA CS_STAT_INFO HA RMS: 0.650 ppm Count: 92 Average Difference: 0.049 +/- 0.652 ppm DATA CS_STAT_INFO C RMS: 2.529 ppm Count: 89 Average Difference: -0.613 +/- 2.468 ppm DATA CS_STAT_INFO CA RMS: 2.840 ppm Count: 99 Average Difference: -0.634 +/- 2.782 ppm DATA CS_STAT_INFO CB RMS: 2.440 ppm Count: 85 Average Difference: 0.290 +/- 2.437 ppm DATA CS_STAT_INFO HN RMS: 0.820 ppm Count: 91 Average Difference: -0.072 +/- 0.821 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 109.325 0.575 RESID 2 (G): C 174.400 174.400 174.107 0.293 RESID 2 (G): CA 45.600 45.600 44.883 0.717 RESID 2 (G): H 8.480 8.480 8.127 0.353 RESID 3 (T): N 113.700 113.700 115.482 -1.782 RESID 3 (T): C 174.900 174.900 175.116 -0.216 RESID 3 (T): CA 62.400 62.400 62.432 -0.032 RESID 3 (T): CB 70.000 70.000 70.262 -0.262 RESID 3 (T): H 8.090 8.090 8.477 -0.387 RESID 4 (L): N 124.100 124.100 123.609 0.491 RESID 4 (L): C 177.600 177.600 175.992 1.608 RESID 4 (L): CA 55.700 55.700 55.419 0.281 RESID 4 (L): CB 42.300 42.300 43.191 -0.891 RESID 4 (L): H 8.400 8.400 8.686 -0.286 RESID 5 (E): N 121.600 121.600 118.697 2.903 RESID 5 (E): C 176.500 176.500 175.274 1.226 RESID 5 (E): CA 57.000 57.000 56.097 0.903 RESID 5 (E): CB 29.900 29.900 31.860 -1.960 RESID 5 (E): H 8.430 8.430 8.318 0.112 RESID 6 (A): N 124.500 124.500 127.735 -3.235 RESID 6 (A): C 177.900 177.900 176.476 1.424 RESID 6 (A): CA 52.900 52.900 51.772 1.128 RESID 6 (A): CB 19.200 19.200 19.019 0.181 RESID 6 (A): H 8.330 8.330 8.276 0.054 RESID 7 (Q): N 119.200 119.200 121.615 -2.415 RESID 7 (Q): C 176.400 176.400 174.104 2.296 RESID 7 (Q): CA 56.000 56.000 56.281 -0.280 RESID 7 (Q): CB 29.200 29.200 29.504 -0.304 RESID 7 (Q): H 8.400 8.400 8.469 -0.069 RESID 8 (T): N 115.100 115.100 119.117 -4.017 RESID 8 (T): C 174.500 174.500 174.077 0.423 RESID 8 (T): CA 62.300 62.300 61.257 1.043 RESID 8 (T): CB 70.000 70.000 70.161 -0.161 RESID 8 (T): H 8.210 8.210 7.991 0.219 RESID 9 (Q): N 122.300 122.300 119.928 2.372 RESID 9 (Q): C 176.100 176.100 176.244 -0.144 RESID 9 (Q): CA 55.900 55.900 55.495 0.405 RESID 9 (Q): CB 29.500 29.500 29.604 -0.104 RESID 9 (Q): H 8.470 8.470 8.530 -0.060 RESID 10 (G): N 110.300 110.300 112.026 -1.726 RESID 10 (G): CA 44.400 44.400 44.701 -0.301 RESID 10 (G): H 8.360 8.360 8.497 -0.137 RESID 11 (P): HA 4.440 4.440 4.666 -0.226 RESID 11 (P): C 177.800 177.800 176.094 1.706 RESID 11 (P): CA 63.300 63.300 62.763 0.537 RESID 11 (P): CB 32.000 32.000 33.399 -1.399 RESID 12 (G): N 109.600 109.600 112.396 -2.796 RESID 12 (G): CA 44.900 44.900 44.776 0.124 RESID 12 (G): H 8.600 8.600 8.477 0.123 RESID 13 (S): N 114.700 114.700 122.149 -7.449 RESID 13 (S): HA 4.510 4.510 4.430 0.080 RESID 13 (S): C 175.300 175.300 174.023 1.277 RESID 13 (S): CA 57.800 57.800 57.909 -0.109 RESID 13 (S): CB 62.300 62.300 64.398 -2.099 RESID 13 (S): H 8.130 8.130 8.396 -0.266 RESID 14 (M): N 124.300 124.300 123.287 1.013 RESID 14 (M): HA 4.470 4.470 4.473 -0.003 RESID 14 (M): CA 55.700 55.700 55.648 0.052 RESID 14 (M): CB 32.700 32.700 33.252 -0.552 RESID 14 (M): H 9.430 9.430 8.411 1.019 RESID 15 (I): N 122.600 122.600 119.399 3.201 RESID 15 (I): HA 4.010 4.010 4.365 -0.355 RESID 15 (I): C 175.300 175.300 175.839 -0.539 RESID 15 (I): CA 60.700 60.700 60.457 0.243 RESID 15 (I): CB 37.500 37.500 39.561 -2.061 RESID 15 (I): H 8.520 8.520 8.251 0.269 RESID 16 (E): N 129.300 129.300 120.895 8.405 RESID 16 (E): HA 4.370 4.370 4.210 0.160 RESID 16 (E): C 175.500 175.500 176.718 -1.218 RESID 16 (E): CA 56.100 56.100 56.631 -0.531 RESID 16 (E): CB 31.400 31.400 30.454 0.946 RESID 16 (E): H 8.220 8.220 8.430 -0.210 RESID 17 (Q): N 124.500 124.500 122.928 1.572 RESID 17 (Q): HA 5.120 5.120 4.301 0.819 RESID 17 (Q): C 176.000 176.000 175.835 0.165 RESID 17 (Q): CA 55.200 55.200 56.668 -1.468 RESID 17 (Q): CB 30.400 30.400 29.292 1.108 RESID 17 (Q): H 8.810 8.810 8.497 0.313 RESID 18 (I): N 118.700 118.700 122.268 -3.568 RESID 18 (I): C 174.400 174.400 173.917 0.483 RESID 18 (I): CA 59.600 59.600 60.656 -1.056 RESID 18 (I): H 8.840 8.840 8.430 0.410 RESID 19 (G): C 174.800 174.800 174.059 0.741 RESID 19 (G): CA 43.100 43.100 44.927 -1.827 RESID 20 (D): N 119.100 119.100 122.128 -3.028 RESID 20 (D): HA 4.590 4.590 4.789 -0.199 RESID 20 (D): C 179.900 179.900 175.606 4.294 RESID 20 (D): CA 58.000 58.000 54.707 3.293 RESID 20 (D): H 8.090 8.090 8.966 -0.876 RESID 21 (S): N 112.000 112.000 116.926 -4.926 RESID 21 (S): HA 4.320 4.320 4.659 -0.339 RESID 21 (S): CA 60.700 60.700 57.862 2.838 RESID 21 (S): CB 62.500 62.500 63.528 -1.028 RESID 21 (S): H 8.750 8.750 8.446 0.304 RESID 22 (E): N 119.000 119.000 122.425 -3.425 RESID 22 (E): HA 4.580 4.580 4.163 0.417 RESID 22 (E): C 176.000 176.000 176.831 -0.831 RESID 22 (E): CA 56.200 56.200 58.178 -1.978 RESID 22 (E): CB 31.600 31.600 30.255 1.345 RESID 22 (E): H 7.660 7.660 8.234 -0.574 RESID 23 (F): N 120.900 120.900 119.993 0.907 RESID 23 (F): HA 3.570 3.570 4.394 -0.824 RESID 23 (F): C 176.500 176.500 175.322 1.178 RESID 23 (F): CA 63.100 63.100 58.415 4.685 RESID 23 (F): CB 40.700 40.700 38.986 1.714 RESID 23 (F): H 7.490 7.490 7.787 -0.297 RESID 24 (D): N 118.500 118.500 129.082 -10.582 RESID 24 (D): HA 4.630 4.630 4.994 -0.364 RESID 24 (D): C 178.400 178.400 175.611 2.789 RESID 24 (D): CA 56.700 56.700 52.315 4.385 RESID 24 (D): CB 40.200 40.200 43.482 -3.282 RESID 24 (D): H 8.900 8.900 8.956 -0.056 RESID 25 (N): N 117.200 117.200 120.695 -3.495 RESID 25 (N): HA 4.200 4.200 5.038 -0.838 RESID 25 (N): C 176.400 176.400 175.100 1.300 RESID 25 (N): CA 56.000 56.000 52.609 3.391 RESID 25 (N): CB 39.000 39.000 39.044 -0.044 RESID 26 (K): N 112.800 112.800 117.309 -4.509 RESID 26 (K): HA 4.000 4.000 4.754 -0.754 RESID 26 (K): C 175.500 175.500 175.049 0.451 RESID 26 (K): CA 56.300 56.300 54.207 2.093 RESID 26 (K): CB 33.000 33.000 35.230 -2.230 RESID 26 (K): H 7.730 7.730 8.946 -1.216 RESID 27 (V): N 114.500 114.500 116.549 -2.049 RESID 27 (V): HA 4.040 4.040 4.346 -0.306 RESID 27 (V): C 177.900 177.900 175.230 2.670 RESID 27 (V): CA 63.700 63.700 61.061 2.639 RESID 27 (V): H 7.680 7.680 8.179 -0.499 RESID 28 (T): N 110.000 110.000 113.407 -3.407 RESID 28 (T): HA 3.710 3.710 4.043 -0.333 RESID 28 (T): C 175.800 175.800 176.658 -0.858 RESID 28 (T): CA 65.200 65.200 65.781 -0.581 RESID 28 (T): CB 68.100 68.100 69.179 -1.079 RESID 28 (T): H 7.010 7.010 8.419 -1.409 RESID 29 (S): N 113.600 113.600 113.415 0.185 RESID 29 (S): HA 4.480 4.480 4.329 0.151 RESID 29 (S): C 174.200 174.200 175.961 -1.761 RESID 29 (S): CA 58.500 58.500 61.015 -2.515 RESID 29 (S): CB 63.300 63.300 63.203 0.097 RESID 29 (S): H 8.350 8.350 8.194 0.156 RESID 30 (C): N 120.000 120.000 119.740 0.260 RESID 30 (C): HA 4.120 4.120 4.393 -0.273 RESID 30 (C): C 174.200 174.200 176.413 -2.213 RESID 30 (C): CA 69.700 69.700 59.698 10.002 RESID 30 (C): CB 27.800 27.800 26.529 1.271 RESID 30 (C): H 6.810 6.810 8.362 -1.552 RESID 31 (N): N 124.300 124.300 120.350 3.950 RESID 31 (N): HA 5.110 5.110 4.229 0.881 RESID 31 (N): C 174.900 174.900 176.131 -1.231 RESID 31 (N): CA 52.400 52.400 56.617 -4.217 RESID 31 (N): CB 38.500 38.500 38.296 0.204 RESID 31 (N): H 8.760 8.760 8.173 0.587 RESID 32 (D): N 119.000 119.000 116.561 2.439 RESID 32 (D): HA 4.560 4.560 3.857 0.703 RESID 32 (D): C 176.600 176.600 178.912 -2.312 RESID 32 (D): CA 53.500 53.500 56.521 -3.021 RESID 32 (D): CB 42.000 42.000 39.959 2.041 RESID 32 (D): H 7.720 7.720 8.554 -0.834 RESID 33 (N): N 115.400 115.400 117.763 -2.363 RESID 33 (N): HA 4.170 4.170 4.367 -0.197 RESID 33 (N): C 173.700 173.700 175.971 -2.271 RESID 33 (N): CA 54.300 54.300 55.617 -1.317 RESID 33 (N): CB 37.800 37.800 38.780 -0.980 RESID 33 (N): H 9.750 9.750 7.734 2.016 RESID 34 (I): N 120.700 120.700 113.759 6.941 RESID 34 (I): HA 4.020 4.020 4.301 -0.281 RESID 34 (I): C 175.500 175.500 176.891 -1.391 RESID 34 (I): CA 59.400 59.400 61.997 -2.597 RESID 34 (I): CB 37.500 37.500 39.296 -1.796 RESID 34 (I): H 7.850 7.850 7.657 0.193 RESID 35 (L): N 128.400 128.400 121.223 7.177 RESID 35 (L): HA 4.670 4.670 4.151 0.519 RESID 35 (L): C 173.700 173.700 178.507 -4.807 RESID 35 (L): CA 54.900 54.900 57.709 -2.809 RESID 35 (L): CB 42.400 42.400 42.213 0.187 RESID 35 (L): H 8.100 8.100 7.969 0.131 RESID 36 (I): N 128.800 128.800 121.076 7.724 RESID 36 (I): HA 5.050 5.050 3.839 1.211 RESID 36 (I): C 175.800 175.800 177.223 -1.423 RESID 36 (I): CA 59.800 59.800 64.489 -4.689 RESID 36 (I): CB 39.900 39.900 37.746 2.154 RESID 36 (I): H 9.320 9.320 7.681 1.639 RESID 37 (L): N 129.600 129.600 119.879 9.721 RESID 37 (L): HA 5.270 5.270 4.318 0.952 RESID 37 (L): C 175.500 175.500 176.652 -1.152 RESID 37 (L): CA 54.000 54.000 55.215 -1.214 RESID 37 (L): CB 44.800 44.800 42.493 2.307 RESID 37 (L): H 9.400 9.400 7.715 1.685 RESID 38 (V): N 120.100 120.100 123.553 -3.453 RESID 38 (V): HA 4.590 4.590 3.950 0.640 RESID 38 (V): C 174.000 174.000 175.475 -1.475 RESID 38 (V): CA 61.100 61.100 63.670 -2.570 RESID 38 (V): CB 33.500 33.500 31.277 2.223 RESID 38 (V): H 9.440 9.440 7.581 1.859 RESID 39 (D): N 125.600 125.600 126.923 -1.323 RESID 39 (D): HA 5.170 5.170 4.760 0.410 RESID 39 (D): CA 51.900 51.900 53.949 -2.049 RESID 39 (D): CB 38.800 38.800 40.785 -1.985 RESID 39 (D): H 9.240 9.240 8.442 0.798 RESID 40 (F): N 119.600 119.600 120.128 -0.528 RESID 40 (F): H 8.860 8.860 7.890 0.970 RESID 53 (P): HA 4.410 4.410 4.488 -0.078 RESID 53 (P): CA 65.500 65.500 62.496 3.004 RESID 53 (P): CB 30.800 30.800 34.984 -4.184 RESID 54 (Q): N 115.300 115.300 121.757 -6.457 RESID 54 (Q): HA 4.200 4.200 4.260 -0.060 RESID 54 (Q): C 179.400 179.400 175.183 4.217 RESID 54 (Q): CA 58.000 58.000 57.889 0.111 RESID 54 (Q): H 7.080 7.080 8.658 -1.577 RESID 55 (L): HA 3.990 3.990 4.462 -0.472 RESID 55 (L): C 178.700 178.700 176.493 2.207 RESID 55 (L): CA 57.300 57.300 55.621 1.679 RESID 55 (L): CB 41.300 41.300 42.468 -1.168 RESID 56 (E): N 118.900 118.900 121.989 -3.089 RESID 56 (E): HA 3.840 3.840 4.470 -0.630 RESID 56 (E): C 179.100 179.100 175.871 3.229 RESID 56 (E): CA 59.500 59.500 56.901 2.599 RESID 56 (E): CB 29.000 29.000 29.336 -0.336 RESID 56 (E): H 8.150 8.150 8.498 -0.348 RESID 57 (K): N 117.000 117.000 123.238 -6.238 RESID 57 (K): HA 4.070 4.070 4.685 -0.615 RESID 57 (K): C 179.800 179.800 176.869 2.931 RESID 57 (K): CA 59.000 59.000 56.342 2.658 RESID 57 (K): CB 31.900 31.900 32.705 -0.805 RESID 57 (K): H 7.160 7.160 8.227 -1.067 RESID 58 (L): N 119.900 119.900 123.033 -3.133 RESID 58 (L): HA 4.200 4.200 4.181 0.019 RESID 58 (L): C 178.700 178.700 176.016 2.684 RESID 58 (L): CA 57.700 57.700 55.960 1.740 RESID 58 (L): CB 41.700 41.700 42.740 -1.040 RESID 58 (L): H 7.650 7.650 8.227 -0.577 RESID 59 (A): N 120.700 120.700 123.332 -2.632 RESID 59 (A): HA 3.860 3.860 4.310 -0.450 RESID 59 (A): C 180.000 180.000 176.771 3.229 RESID 59 (A): CA 54.600 54.600 51.816 2.784 RESID 59 (A): CB 18.000 18.000 20.754 -2.754 RESID 59 (A): H 8.440 8.440 8.000 0.440 RESID 60 (Q): N 113.100 113.100 123.012 -9.912 RESID 60 (Q): HA 4.060 4.060 4.666 -0.606 RESID 60 (Q): C 177.800 177.800 174.435 3.365 RESID 60 (Q): CA 57.500 57.500 51.968 5.532 RESID 60 (Q): CB 28.800 28.800 27.439 1.361 RESID 60 (Q): H 7.340 7.340 8.223 -0.883 RESID 61 (Q): HA 4.030 4.030 4.316 -0.286 RESID 61 (Q): C 177.300 177.300 176.735 0.565 RESID 61 (Q): CA 57.800 57.800 56.978 0.822 RESID 61 (Q): CB 29.000 29.000 29.206 -0.206 RESID 62 (Y): N 117.300 117.300 118.753 -1.453 RESID 62 (Y): HA 4.980 4.980 4.203 0.777 RESID 62 (Y): C 175.800 175.800 178.197 -2.397 RESID 62 (Y): CA 57.100 57.100 61.253 -4.153 RESID 62 (Y): CB 37.900 37.900 37.505 0.395 RESID 62 (Y): H 7.950 7.950 8.484 -0.534 RESID 63 (T): N 111.900 111.900 112.484 -0.584 RESID 63 (T): HA 4.190 4.190 4.037 0.153 RESID 63 (T): C 175.700 175.700 176.921 -1.221 RESID 63 (T): CA 64.600 64.600 65.513 -0.912 RESID 63 (T): CB 69.200 69.200 67.793 1.407 RESID 63 (T): H 7.110 7.110 7.523 -0.413 RESID 64 (E): N 117.500 117.500 118.175 -0.675 RESID 64 (E): HA 4.300 4.300 3.991 0.309 RESID 64 (E): C 177.400 177.400 178.996 -1.596 RESID 64 (E): CA 58.000 58.000 59.311 -1.311 RESID 64 (E): CB 30.100 30.100 29.151 0.949 RESID 64 (E): H 8.610 8.610 7.908 0.702 RESID 65 (N): N 113.300 113.300 118.938 -5.638 RESID 65 (N): HA 4.990 4.990 4.390 0.600 RESID 65 (N): C 173.600 173.600 177.818 -4.218 RESID 65 (N): CA 54.000 54.000 56.409 -2.409 RESID 65 (N): CB 41.100 41.100 38.409 2.691 RESID 65 (N): H 8.050 8.050 8.266 -0.216 RESID 66 (V): N 119.200 119.200 117.452 1.748 RESID 66 (V): HA 5.540 5.540 3.886 1.654 RESID 66 (V): C 174.900 174.900 177.987 -3.087 RESID 66 (V): CA 59.900 59.900 64.087 -4.187 RESID 66 (V): CB 35.700 35.700 30.888 4.812 RESID 66 (V): H 7.890 7.890 8.017 -0.127 RESID 67 (K): N 127.600 127.600 119.669 7.931 RESID 67 (K): HA 4.560 4.560 3.883 0.677 RESID 67 (K): C 173.600 173.600 178.444 -4.844 RESID 67 (K): CA 54.100 54.100 59.450 -5.350 RESID 67 (K): CB 36.200 36.200 31.681 4.519 RESID 67 (K): H 8.700 8.700 8.249 0.451 RESID 68 (I): N 123.200 123.200 116.215 6.985 RESID 68 (I): HA 4.580 4.580 3.866 0.714 RESID 68 (I): C 173.900 173.900 179.016 -5.116 RESID 68 (I): CA 60.500 60.500 63.495 -2.995 RESID 68 (I): CB 38.500 38.500 37.951 0.549 RESID 68 (I): H 8.770 8.770 7.611 1.159 RESID 69 (Y): N 124.400 124.400 117.858 6.542 RESID 69 (Y): HA 5.660 5.660 4.249 1.411 RESID 69 (Y): CA 55.600 55.600 60.169 -4.569 RESID 69 (Y): CB 43.400 43.400 38.734 4.666 RESID 69 (Y): H 9.060 9.060 7.459 1.601 RESID 73 (I): C 177.400 177.400 173.782 3.618 RESID 73 (I): CA 62.600 62.600 60.978 1.622 RESID 74 (E): N 121.800 121.800 120.110 1.690 RESID 74 (E): HA 4.280 4.280 4.752 -0.472 RESID 74 (E): C 177.800 177.800 174.785 3.015 RESID 74 (E): CA 58.900 58.900 54.902 3.998 RESID 74 (E): CB 29.700 29.700 32.624 -2.924 RESID 74 (E): H 8.560 8.560 7.894 0.666 RESID 75 (D): N 114.200 114.200 124.524 -10.324 RESID 75 (D): C 175.800 175.800 174.164 1.636 RESID 75 (D): CA 54.000 54.000 51.357 2.643 RESID 75 (D): CB 42.800 42.800 45.386 -2.586 RESID 75 (D): H 6.840 6.840 8.924 -2.084 RESID 76 (N): N 118.400 118.400 118.043 0.357 RESID 76 (N): HA 5.020 5.020 5.407 -0.387 RESID 76 (N): C 174.000 174.000 173.389 0.611 RESID 76 (N): CA 53.700 53.700 52.267 1.433 RESID 76 (N): CB 41.600 41.600 42.047 -0.447 RESID 76 (N): H 7.600 7.600 8.232 -0.632 RESID 77 (Q): N 122.000 122.000 123.966 -1.966 RESID 77 (Q): HA 4.740 4.740 5.008 -0.268 RESID 77 (Q): C 177.800 177.800 174.346 3.454 RESID 77 (Q): CA 56.400 56.400 53.883 2.517 RESID 77 (Q): CB 30.600 30.600 33.510 -2.910 RESID 77 (Q): H 9.040 9.040 8.877 0.163 RESID 78 (D): N 125.900 125.900 116.824 9.076 RESID 78 (D): HA 4.410 4.410 5.389 -0.979 RESID 78 (D): C 178.900 178.900 174.031 4.869 RESID 78 (D): CA 58.700 58.700 52.382 6.318 RESID 78 (D): CB 40.000 40.000 45.541 -5.541 RESID 78 (D): H 10.210 10.210 8.488 1.722 RESID 79 (V): N 123.800 123.800 118.266 5.534 RESID 79 (V): HA 3.490 3.490 4.664 -1.174 RESID 79 (V): C 178.400 178.400 175.518 2.882 RESID 79 (V): CA 66.500 66.500 59.965 6.535 RESID 79 (V): CB 30.500 30.500 34.486 -3.986 RESID 79 (V): H 8.130 8.130 8.670 -0.540 RESID 80 (A): N 121.800 121.800 130.197 -8.397 RESID 80 (A): HA 3.510 3.510 4.169 -0.659 RESID 80 (A): C 179.600 179.600 177.800 1.800 RESID 80 (A): CA 54.900 54.900 54.240 0.660 RESID 80 (A): CB 17.300 17.300 19.453 -2.153 RESID 80 (A): H 9.250 9.250 8.300 0.950 RESID 81 (T): N 113.200 113.200 114.943 -1.743 RESID 81 (T): HA 3.960 3.960 4.219 -0.259 RESID 81 (T): C 177.700 177.700 175.396 2.304 RESID 81 (T): CA 66.400 66.400 61.438 4.963 RESID 81 (T): CB 68.500 68.500 69.359 -0.859 RESID 81 (T): H 7.990 7.990 8.023 -0.033 RESID 82 (Q): N 123.800 123.800 127.979 -4.179 RESID 82 (Q): HA 3.850 3.850 4.258 -0.408 RESID 82 (Q): C 177.900 177.900 174.969 2.931 RESID 82 (Q): CA 58.900 58.900 56.756 2.144 RESID 82 (Q): CB 28.000 28.000 28.691 -0.691 RESID 82 (Q): H 8.170 8.170 8.605 -0.435 RESID 83 (Y): N 112.900 112.900 117.767 -4.867 RESID 83 (Y): HA 4.430 4.430 4.382 0.048 RESID 83 (Y): C 175.300 175.300 175.324 -0.024 RESID 83 (Y): CA 59.000 59.000 58.446 0.554 RESID 83 (Y): CB 38.500 38.500 38.151 0.349 RESID 83 (Y): H 7.780 7.780 8.119 -0.339 RESID 84 (G): N 110.200 110.200 107.934 2.266 RESID 84 (G): C 175.300 175.300 172.652 2.648 RESID 84 (G): CA 47.100 47.100 45.271 1.829 RESID 84 (G): H 7.670 7.670 7.227 0.443 RESID 85 (V): N 121.300 121.300 120.686 0.614 RESID 85 (V): HA 3.870 3.870 4.281 -0.411 RESID 85 (V): CA 63.000 63.000 61.584 1.416 RESID 85 (V): CB 30.500 30.500 33.122 -2.622 RESID 85 (V): H 8.500 8.500 7.746 0.754 RESID 90 (T): HA 5.170 5.170 3.968 1.202 RESID 90 (T): C 172.300 172.300 176.810 -4.510 RESID 90 (T): CA 63.500 63.500 64.682 -1.182 RESID 90 (T): CB 73.300 73.300 68.554 4.746 RESID 91 (I): N 126.600 126.600 116.968 9.632 RESID 91 (I): HA 5.590 5.590 4.097 1.493 RESID 91 (I): C 175.900 175.900 176.608 -0.708 RESID 91 (I): CA 58.400 58.400 61.095 -2.695 RESID 91 (I): CB 40.000 40.000 38.356 1.644 RESID 91 (I): H 9.340 9.340 7.677 1.663 RESID 92 (L): N 125.700 125.700 117.145 8.555 RESID 92 (L): HA 5.120 5.120 4.051 1.069 RESID 92 (L): C 176.100 176.100 176.190 -0.090 RESID 92 (L): CA 53.100 53.100 54.527 -1.427 RESID 92 (L): H 9.120 9.120 7.261 1.859 RESID 93 (M): N 117.700 117.700 121.847 -4.147 RESID 93 (M): HA 5.860 5.860 4.704 1.156 RESID 93 (M): C 174.400 174.400 174.975 -0.575 RESID 93 (M): CA 54.400 54.400 54.623 -0.223 RESID 93 (M): CB 34.100 34.100 31.698 2.402 RESID 93 (M): H 8.080 8.080 8.206 -0.126 RESID 94 (F): N 123.300 123.300 122.549 0.751 RESID 94 (F): HA 5.570 5.570 4.364 1.206 RESID 94 (F): C 174.800 174.800 175.175 -0.375 RESID 94 (F): CA 55.900 55.900 58.415 -2.515 RESID 94 (F): CB 44.800 44.800 39.523 5.277 RESID 94 (F): H 9.990 9.990 8.254 1.736 RESID 95 (K): N 117.100 117.100 120.635 -3.535 RESID 95 (K): C 176.500 176.500 174.403 2.097 RESID 95 (K): CA 57.500 57.500 56.305 1.195 RESID 95 (K): CB 37.200 37.200 34.121 3.079 RESID 95 (K): H 8.630 8.630 7.263 1.367 RESID 96 (N): N 130.400 130.400 115.187 15.213 RESID 96 (N): HA 4.820 4.820 4.576 0.244 RESID 96 (N): C 175.900 175.900 173.324 2.576 RESID 96 (N): CA 54.500 54.500 52.598 1.902 RESID 96 (N): CB 36.900 36.900 38.656 -1.756 RESID 96 (N): H 10.190 10.190 8.559 1.631 RESID 97 (G): C 173.700 173.700 173.569 0.131 RESID 97 (G): CA 46.000 46.000 44.892 1.108 RESID 98 (K): N 120.300 120.300 125.363 -5.063 RESID 98 (K): HA 4.740 4.740 4.710 0.030 RESID 98 (K): C 175.500 175.500 175.040 0.460 RESID 98 (K): CA 54.700 54.700 55.580 -0.880 RESID 98 (K): CB 34.200 34.200 36.161 -1.961 RESID 98 (K): H 7.840 7.840 8.255 -0.415 RESID 99 (K): N 124.900 124.900 121.897 3.003 RESID 99 (K): HA 3.610 3.610 4.733 -1.123 RESID 99 (K): C 176.300 176.300 174.900 1.400 RESID 99 (K): CA 56.600 56.600 54.930 1.670 RESID 99 (K): CB 31.500 31.500 35.333 -3.833 RESID 99 (K): H 8.880 8.880 8.708 0.172 RESID 100 (L): N 128.800 128.800 126.152 2.648 RESID 100 (L): HA 4.440 4.440 4.668 -0.228 RESID 100 (L): C 177.400 177.400 175.403 1.997 RESID 100 (L): CA 55.300 55.300 53.835 1.465 RESID 100 (L): CB 44.100 44.100 45.139 -1.040 RESID 100 (L): H 9.320 9.320 8.561 0.759 RESID 101 (S): N 109.000 109.000 117.454 -8.454 RESID 101 (S): HA 4.550 4.550 4.964 -0.414 RESID 101 (S): C 172.400 172.400 173.405 -1.005 RESID 101 (S): CA 57.200 57.200 57.899 -0.699 RESID 101 (S): CB 64.400 64.400 64.105 0.295 RESID 101 (S): H 7.260 7.260 8.909 -1.649 RESID 102 (Q): N 119.900 119.900 123.226 -3.326 RESID 102 (Q): HA 5.220 5.220 5.568 -0.348 RESID 102 (Q): C 173.800 173.800 175.013 -1.213 RESID 102 (Q): CA 54.400 54.400 53.635 0.765 RESID 102 (Q): CB 31.800 31.800 32.875 -1.075 RESID 102 (Q): H 8.230 8.230 8.906 -0.676 RESID 103 (V): N 123.800 123.800 120.807 2.993 RESID 103 (V): HA 4.330 4.330 4.400 -0.070 RESID 103 (V): C 174.600 174.600 175.292 -0.692 RESID 103 (V): CA 61.700 61.700 62.392 -0.692 RESID 103 (V): CB 34.600 34.600 35.147 -0.547 RESID 103 (V): H 9.310 9.310 9.092 0.218 RESID 104 (I): N 129.400 129.400 127.887 1.513 RESID 104 (I): C 176.400 176.400 175.952 0.448 RESID 104 (I): CA 61.500 61.500 62.668 -1.168 RESID 104 (I): CB 38.700 38.700 37.182 1.518 RESID 104 (I): H 8.970 8.970 9.053 -0.083 RESID 105 (G): N 115.400 115.400 102.432 12.968 RESID 105 (G): C 172.700 172.700 173.696 -0.996 RESID 105 (G): CA 43.700 43.700 45.342 -1.642 RESID 105 (G): H 8.500 8.500 8.592 -0.092 RESID 106 (A): N 120.200 120.200 121.857 -1.657 RESID 106 (A): HA 4.380 4.380 4.697 -0.317 RESID 106 (A): C 176.300 176.300 175.723 0.577 RESID 106 (A): CA 50.500 50.500 50.244 0.256 RESID 106 (A): CB 18.400 18.400 22.085 -3.685 RESID 106 (A): H 8.360 8.360 7.736 0.624 RESID 107 (D): N 121.100 121.100 123.273 -2.173 RESID 107 (D): HA 4.770 4.770 5.449 -0.679 RESID 107 (D): C 176.600 176.600 175.314 1.286 RESID 107 (D): CA 52.600 52.600 53.618 -1.018 RESID 107 (D): CB 40.600 40.600 41.923 -1.323 RESID 107 (D): H 7.610 7.610 8.625 -1.015 RESID 108 (I): N 125.700 125.700 122.022 3.678 RESID 108 (I): HA 4.010 4.010 4.503 -0.493 RESID 108 (I): C 176.400 176.400 175.964 0.436 RESID 108 (I): CA 60.700 60.700 60.838 -0.138 RESID 108 (I): CB 38.300 38.300 38.130 0.169 RESID 108 (I): H 8.550 8.550 8.464 0.086 RESID 109 (S): N 117.700 117.700 111.100 6.600 RESID 109 (S): HA 4.180 4.180 4.535 -0.355 RESID 109 (S): C 177.300 177.300 171.982 5.318 RESID 109 (S): CA 61.700 61.700 58.060 3.640 RESID 109 (S): CB 62.100 62.100 65.532 -3.432 RESID 109 (S): H 8.330 8.330 7.473 0.857 RESID 110 (K): N 123.200 123.200 121.323 1.877 RESID 110 (K): HA 4.220 4.220 4.879 -0.659 RESID 110 (K): CA 58.100 58.100 55.252 2.848 RESID 110 (K): CB 32.300 32.300 35.127 -2.827 RESID 110 (K): H 7.480 7.480 8.534 -1.054 RESID 111 (I): N 119.300 119.300 124.965 -5.665 RESID 111 (I): HA 4.030 4.030 4.109 -0.079 RESID 111 (I): C 177.200 177.200 174.844 2.356 RESID 111 (I): CA 61.100 61.100 61.577 -0.477 RESID 111 (I): CB 37.800 37.800 39.003 -1.203 RESID 111 (I): H 7.640 7.640 8.351 -0.711 RESID 112 (I): N 118.700 118.700 127.902 -9.202 RESID 112 (I): HA 3.430 3.430 4.212 -0.782 RESID 112 (I): C 177.700 177.700 176.115 1.585 RESID 112 (I): CA 66.100 66.100 60.677 5.423 RESID 112 (I): CB 38.500 38.500 37.774 0.726 RESID 112 (I): H 8.410 8.410 8.409 0.001 RESID 113 (S): N 113.800 113.800 123.257 -9.457 RESID 113 (S): HA 4.200 4.200 4.302 -0.102 RESID 113 (S): C 177.200 177.200 172.735 4.465 RESID 113 (S): CA 62.000 62.000 57.619 4.381 RESID 113 (S): H 7.920 7.920 8.272 -0.352 RESID 114 (E): N 119.400 119.400 122.179 -2.779 RESID 114 (E): HA 4.150 4.150 4.506 -0.356 RESID 114 (E): C 179.900 179.900 175.002 4.898 RESID 114 (E): CA 58.500 58.500 55.544 2.955 RESID 114 (E): CB 27.300 27.300 29.895 -2.595 RESID 114 (E): H 8.010 8.010 8.458 -0.448 RESID 115 (I): N 121.700 121.700 124.473 -2.773 RESID 115 (I): HA 3.380 3.380 4.385 -1.005 RESID 115 (I): C 178.100 178.100 175.382 2.718 RESID 115 (I): CA 66.000 66.000 60.829 5.171 RESID 115 (I): CB 37.700 37.700 40.310 -2.610 RESID 115 (I): H 8.370 8.370 8.172 0.198 RESID 116 (N): N 116.100 116.100 125.323 -9.223 RESID 116 (N): HA 4.330 4.330 4.380 -0.050 RESID 116 (N): C 177.900 177.900 175.980 1.920 RESID 116 (N): CA 55.900 55.900 54.776 1.124 RESID 116 (N): CB 37.600 37.600 39.098 -1.498 RESID 116 (N): H 8.230 8.230 8.880 -0.650 RESID 117 (N): N 115.400 115.400 117.300 -1.900 RESID 117 (N): HA 4.630 4.630 4.410 0.220 RESID 117 (N): C 176.200 176.200 177.690 -1.490 RESID 117 (N): CA 54.300 54.300 56.136 -1.837 RESID 117 (N): CB 39.100 39.100 38.012 1.088 RESID 117 (N): H 7.930 7.930 8.234 -0.304 RESID 118 (N): N 115.400 115.400 120.993 -5.593 RESID 118 (N): HA 5.010 5.010 4.605 0.405 RESID 118 (N): C 174.400 174.400 177.392 -2.992 RESID 118 (N): CA 54.200 54.200 55.237 -1.037 RESID 118 (N): CB 42.200 42.200 38.416 3.784 RESID 118 (N): H 7.710 7.710 7.914 -0.204 RESID 119 (I): N 117.300 117.300 117.567 -0.267 RESID 119 (I): HA 4.320 4.320 3.752 0.568 RESID 119 (I): C 174.900 174.900 177.946 -3.046 RESID 119 (I): CA 62.200 62.200 64.947 -2.747 RESID 119 (I): CB 39.200 39.200 37.372 1.828 RESID 119 (I): H 7.520 7.520 8.030 -0.510 RESID 120 (N): N 124.900 124.900 114.411 10.489 RESID 120 (N): HA 4.510 4.510 4.560 -0.050 RESID 120 (N): CA 55.000 55.000 56.018 -1.018 RESID 120 (N): CB 40.200 40.200 37.954 2.246 RESID 120 (N): H 7.960 7.960 8.060 -0.100 N HA C CA CB H RESID 3 (T): -1.782 ----- -0.216 -0.032 -0.262 -0.387 RESID 4 (L): 0.491 ----- 1.608 0.281 -0.891 -0.286 RESID 5 (E): 2.903 ----- 1.226 0.903 -1.960 0.112 RESID 6 (A): -3.235 ----- 1.424 1.128 0.181 0.054 RESID 7 (Q): -2.415 ----- 2.296 -0.280 -0.304 -0.069 RESID 8 (T): -4.017 ----- 0.423 1.043 -0.161 0.219 RESID 9 (Q): 2.372 ----- -0.144 0.405 -0.104 -0.060 RESID 10 (G): -1.726 ----- ----- -0.301 ----- -0.137 RESID 11 (P): ----- -0.226 1.706 0.537 -1.399 ----- RESID 12 (G): -2.796 ----- ----- 0.124 ----- 0.123 RESID 13 (S): -7.449 0.080 1.277 -0.109 -2.099 -0.266 RESID 14 (M): 1.013 -0.003 ----- 0.052 -0.552 1.019 RESID 15 (I): 3.201 -0.355 -0.539 0.243 -2.061 0.269 RESID 16 (E): 8.405 0.160 -1.218 -0.531 0.946 -0.210 RESID 17 (Q): 1.572 0.819 0.165 -1.468 1.108 0.313 RESID 18 (I): -3.568 ----- 0.483 -1.056 ----- 0.410 RESID 19 (G): ----- ----- 0.741 -1.827 ----- ----- RESID 20 (D): -3.028 -0.199 4.294 3.293 ----- -0.876 RESID 21 (S): -4.926 -0.339 ----- 2.838 -1.028 0.304 RESID 22 (E): -3.425 0.417 -0.831 -1.978 1.345 -0.574 RESID 23 (F): 0.907 -0.824 1.178 4.685 1.714 -0.297 RESID 24 (D): -10.582 -0.364 2.789 4.385 -3.282 -0.056 RESID 25 (N): -3.495 -0.838 1.300 3.391 -0.044 ----- RESID 26 (K): -4.509 -0.754 0.451 2.093 -2.230 -1.216 RESID 27 (V): -2.049 -0.306 2.670 2.639 ----- -0.499 RESID 28 (T): -3.407 -0.333 -0.858 -0.581 -1.079 -1.409 RESID 29 (S): 0.185 0.151 -1.761 -2.515 0.097 0.156 RESID 30 (C): 0.260 -0.273 -2.213 10.002 1.271 -1.552 RESID 31 (N): 3.950 0.881 -1.231 -4.217 0.204 0.587 RESID 32 (D): 2.439 0.703 -2.312 -3.021 2.041 -0.834 RESID 33 (N): -2.363 -0.197 -2.271 -1.317 -0.980 2.016 RESID 34 (I): 6.941 -0.281 -1.391 -2.597 -1.796 0.193 RESID 35 (L): 7.177 0.519 -4.807 -2.809 0.187 0.131 RESID 36 (I): 7.724 1.211 -1.423 -4.689 2.154 1.639 RESID 37 (L): 9.721 0.952 -1.152 -1.214 2.307 1.685 RESID 38 (V): -3.453 0.640 -1.475 -2.570 2.223 1.859 RESID 39 (D): -1.323 0.410 ----- -2.049 -1.985 0.798 RESID 40 (F): -0.528 ----- ----- ----- ----- 0.970 RESID 53 (P): ----- -0.078 ----- 3.004 -4.184 ----- RESID 54 (Q): -6.457 -0.060 4.217 0.111 ----- -1.577 RESID 55 (L): ----- -0.472 2.207 1.679 -1.168 ----- RESID 56 (E): -3.089 -0.630 3.229 2.599 -0.336 -0.348 RESID 57 (K): -6.238 -0.615 2.931 2.658 -0.805 -1.067 RESID 58 (L): -3.133 0.019 2.684 1.740 -1.040 -0.577 RESID 59 (A): -2.632 -0.450 3.229 2.784 -2.754 0.440 RESID 60 (Q): -9.912 -0.606 3.365 5.532 1.361 -0.883 RESID 61 (Q): ----- -0.286 0.565 0.822 -0.206 ----- RESID 62 (Y): -1.453 0.777 -2.397 -4.153 0.395 -0.534 RESID 63 (T): -0.584 0.153 -1.221 -0.912 1.407 -0.413 RESID 64 (E): -0.675 0.309 -1.596 -1.311 0.949 0.702 RESID 65 (N): -5.638 0.600 -4.218 -2.409 2.691 -0.216 RESID 66 (V): 1.748 1.654 -3.087 -4.187 4.812 -0.127 RESID 67 (K): 7.931 0.677 -4.844 -5.350 4.519 0.451 RESID 68 (I): 6.985 0.714 -5.116 -2.995 0.549 1.159 RESID 69 (Y): 6.542 1.411 ----- -4.569 4.666 1.601 RESID 73 (I): ----- ----- 3.618 1.622 ----- ----- RESID 74 (E): 1.690 -0.472 3.015 3.998 -2.924 0.666 RESID 75 (D): -10.324 ----- 1.636 2.643 -2.586 -2.084 RESID 76 (N): 0.357 -0.387 0.611 1.433 -0.447 -0.632 RESID 77 (Q): -1.966 -0.268 3.454 2.517 -2.910 0.163 RESID 78 (D): 9.076 -0.979 4.869 6.318 -5.541 1.722 RESID 79 (V): 5.534 -1.174 2.882 6.535 -3.986 -0.540 RESID 80 (A): -8.397 -0.659 1.800 0.660 -2.153 0.950 RESID 81 (T): -1.743 -0.259 2.304 4.963 -0.859 -0.033 RESID 82 (Q): -4.179 -0.408 2.931 2.144 -0.691 -0.435 RESID 83 (Y): -4.867 0.048 -0.024 0.554 0.349 -0.339 RESID 84 (G): 2.266 ----- 2.648 1.829 ----- 0.443 RESID 85 (V): 0.614 -0.411 ----- 1.416 -2.622 0.754 RESID 90 (T): ----- 1.202 -4.510 -1.182 4.746 ----- RESID 91 (I): 9.632 1.493 -0.708 -2.695 1.644 1.663 RESID 92 (L): 8.555 1.069 -0.090 -1.427 ----- 1.859 RESID 93 (M): -4.147 1.156 -0.575 -0.223 2.402 -0.126 RESID 94 (F): 0.751 1.206 -0.375 -2.515 5.277 1.736 RESID 95 (K): -3.535 ----- 2.097 1.195 3.079 1.367 RESID 96 (N): 15.213 0.244 2.576 1.902 -1.756 1.631 RESID 97 (G): ----- ----- 0.131 1.108 ----- ----- RESID 98 (K): -5.063 0.030 0.460 -0.880 -1.961 -0.415 RESID 99 (K): 3.003 -1.123 1.400 1.670 -3.833 0.172 RESID 100 (L): 2.648 -0.228 1.997 1.465 -1.040 0.759 RESID 101 (S): -8.454 -0.414 -1.005 -0.699 0.295 -1.649 RESID 102 (Q): -3.326 -0.348 -1.213 0.765 -1.075 -0.676 RESID 103 (V): 2.993 -0.070 -0.692 -0.692 -0.547 0.218 RESID 104 (I): 1.513 ----- 0.448 -1.168 1.518 -0.083 RESID 105 (G): 12.968 ----- -0.996 -1.642 ----- -0.092 RESID 106 (A): -1.657 -0.317 0.577 0.256 -3.685 0.624 RESID 107 (D): -2.173 -0.679 1.286 -1.018 -1.323 -1.015 RESID 108 (I): 3.678 -0.493 0.436 -0.138 0.169 0.086 RESID 109 (S): 6.600 -0.355 5.318 3.640 -3.432 0.857 RESID 110 (K): 1.877 -0.659 ----- 2.848 -2.827 -1.054 RESID 111 (I): -5.665 -0.079 2.356 -0.477 -1.203 -0.711 RESID 112 (I): -9.202 -0.782 1.585 5.423 0.726 0.001 RESID 113 (S): -9.457 -0.102 4.465 4.381 ----- -0.352 RESID 114 (E): -2.779 -0.356 4.898 2.955 -2.595 -0.448 RESID 115 (I): -2.773 -1.005 2.718 5.171 -2.610 0.198 RESID 116 (N): -9.223 -0.050 1.920 1.124 -1.498 -0.650 RESID 117 (N): -1.900 0.220 -1.490 -1.837 1.088 -0.304 RESID 118 (N): -5.593 0.405 -2.992 -1.037 3.784 -0.204 RESID 119 (I): -0.267 0.568 -3.046 -2.747 1.828 -0.510 RESID 120 (N): 10.489 -0.050 ----- -1.018 2.246 -0.100 DATA CS_STAT_INFO N RMS: 5.427 ppm Count: 92 Average Difference: 0.370 +/- 5.444 ppm DATA CS_STAT_INFO HA RMS: 0.619 ppm Count: 92 Average Difference: 0.003 +/- 0.622 ppm DATA CS_STAT_INFO C RMS: 2.406 ppm Count: 89 Average Difference: -0.530 +/- 2.360 ppm DATA CS_STAT_INFO CA RMS: 2.770 ppm Count: 99 Average Difference: -0.483 +/- 2.741 ppm DATA CS_STAT_INFO CB RMS: 2.251 ppm Count: 85 Average Difference: 0.242 +/- 2.251 ppm DATA CS_STAT_INFO HN RMS: 0.867 ppm Count: 91 Average Difference: -0.072 +/- 0.869 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 114.122 -4.222 RESID 2 (G): C 174.400 174.400 173.300 1.100 RESID 2 (G): CA 45.600 45.600 44.894 0.706 RESID 2 (G): H 8.480 8.480 8.636 -0.156 RESID 3 (T): N 113.700 113.700 114.762 -1.062 RESID 3 (T): C 174.900 174.900 172.775 2.125 RESID 3 (T): CA 62.400 62.400 61.372 1.028 RESID 3 (T): CB 70.000 70.000 70.131 -0.131 RESID 3 (T): H 8.090 8.090 8.476 -0.386 RESID 4 (L): N 124.100 124.100 119.271 4.829 RESID 4 (L): C 177.600 177.600 175.570 2.030 RESID 4 (L): CA 55.700 55.700 54.063 1.637 RESID 4 (L): CB 42.300 42.300 44.902 -2.602 RESID 4 (L): H 8.400 8.400 8.930 -0.530 RESID 5 (E): N 121.600 121.600 121.068 0.532 RESID 5 (E): C 176.500 176.500 175.880 0.620 RESID 5 (E): CA 57.000 57.000 55.939 1.061 RESID 5 (E): CB 29.900 29.900 31.255 -1.355 RESID 5 (E): H 8.430 8.430 8.253 0.177 RESID 6 (A): N 124.500 124.500 122.944 1.556 RESID 6 (A): C 177.900 177.900 177.449 0.451 RESID 6 (A): CA 52.900 52.900 50.835 2.065 RESID 6 (A): CB 19.200 19.200 20.682 -1.482 RESID 6 (A): H 8.330 8.330 8.488 -0.158 RESID 7 (Q): N 119.200 119.200 119.574 -0.374 RESID 7 (Q): C 176.400 176.400 174.988 1.412 RESID 7 (Q): CA 56.000 56.000 56.179 -0.179 RESID 7 (Q): CB 29.200 29.200 30.047 -0.847 RESID 7 (Q): H 8.400 8.400 7.383 1.017 RESID 8 (T): N 115.100 115.100 116.174 -1.074 RESID 8 (T): C 174.500 174.500 173.436 1.064 RESID 8 (T): CA 62.300 62.300 61.901 0.399 RESID 8 (T): CB 70.000 70.000 66.381 3.619 RESID 8 (T): H 8.210 8.210 6.824 1.386 RESID 9 (Q): N 122.300 122.300 123.503 -1.203 RESID 9 (Q): C 176.100 176.100 174.069 2.031 RESID 9 (Q): CA 55.900 55.900 56.010 -0.110 RESID 9 (Q): CB 29.500 29.500 30.566 -1.066 RESID 9 (Q): H 8.470 8.470 7.967 0.503 RESID 10 (G): N 110.300 110.300 114.356 -4.056 RESID 10 (G): CA 44.400 44.400 45.588 -1.188 RESID 10 (G): H 8.360 8.360 8.374 -0.014 RESID 11 (P): HA 4.440 4.440 4.762 -0.322 RESID 11 (P): C 177.800 177.800 176.064 1.736 RESID 11 (P): CA 63.300 63.300 62.839 0.461 RESID 11 (P): CB 32.000 32.000 33.621 -1.621 RESID 12 (G): N 109.600 109.600 109.236 0.364 RESID 12 (G): CA 44.900 44.900 45.881 -0.981 RESID 12 (G): H 8.600 8.600 8.375 0.225 RESID 13 (S): N 114.700 114.700 117.391 -2.691 RESID 13 (S): HA 4.510 4.510 4.566 -0.056 RESID 13 (S): C 175.300 175.300 173.627 1.673 RESID 13 (S): CA 57.800 57.800 57.568 0.232 RESID 13 (S): CB 62.300 62.300 62.841 -0.541 RESID 13 (S): H 8.130 8.130 8.417 -0.287 RESID 14 (M): N 124.300 124.300 125.302 -1.002 RESID 14 (M): HA 4.470 4.470 4.738 -0.268 RESID 14 (M): CA 55.700 55.700 55.529 0.171 RESID 14 (M): CB 32.700 32.700 33.139 -0.439 RESID 14 (M): H 9.430 9.430 8.594 0.836 RESID 15 (I): N 122.600 122.600 119.516 3.084 RESID 15 (I): HA 4.010 4.010 4.284 -0.274 RESID 15 (I): C 175.300 175.300 174.762 0.538 RESID 15 (I): CA 60.700 60.700 60.378 0.322 RESID 15 (I): CB 37.500 37.500 40.240 -2.740 RESID 15 (I): H 8.520 8.520 7.922 0.598 RESID 16 (E): N 129.300 129.300 116.470 12.830 RESID 16 (E): HA 4.370 4.370 4.166 0.204 RESID 16 (E): C 175.500 175.500 175.845 -0.345 RESID 16 (E): CA 56.100 56.100 57.533 -1.433 RESID 16 (E): CB 31.400 31.400 29.443 1.957 RESID 16 (E): H 8.220 8.220 8.166 0.054 RESID 17 (Q): N 124.500 124.500 118.679 5.821 RESID 17 (Q): HA 5.120 5.120 4.414 0.706 RESID 17 (Q): C 176.000 176.000 175.120 0.880 RESID 17 (Q): CA 55.200 55.200 55.132 0.068 RESID 17 (Q): CB 30.400 30.400 29.343 1.057 RESID 17 (Q): H 8.810 8.810 7.970 0.840 RESID 18 (I): N 118.700 118.700 120.277 -1.577 RESID 18 (I): C 174.400 174.400 173.741 0.659 RESID 18 (I): CA 59.600 59.600 61.050 -1.450 RESID 18 (I): H 8.840 8.840 7.822 1.018 RESID 19 (G): C 174.800 174.800 175.005 -0.205 RESID 19 (G): CA 43.100 43.100 44.504 -1.403 RESID 20 (D): N 119.100 119.100 118.150 0.950 RESID 20 (D): HA 4.590 4.590 4.394 0.196 RESID 20 (D): C 179.900 179.900 176.483 3.417 RESID 20 (D): CA 58.000 58.000 53.394 4.606 RESID 20 (D): H 8.090 8.090 8.219 -0.129 RESID 21 (S): N 112.000 112.000 117.042 -5.042 RESID 21 (S): HA 4.320 4.320 4.263 0.057 RESID 21 (S): CA 60.700 60.700 60.998 -0.298 RESID 21 (S): CB 62.500 62.500 63.417 -0.917 RESID 21 (S): H 8.750 8.750 8.671 0.079 RESID 22 (E): N 119.000 119.000 119.485 -0.485 RESID 22 (E): HA 4.580 4.580 4.457 0.123 RESID 22 (E): C 176.000 176.000 176.557 -0.557 RESID 22 (E): CA 56.200 56.200 56.635 -0.435 RESID 22 (E): CB 31.600 31.600 29.849 1.751 RESID 22 (E): H 7.660 7.660 8.057 -0.397 RESID 23 (F): N 120.900 120.900 121.129 -0.229 RESID 23 (F): HA 3.570 3.570 4.522 -0.952 RESID 23 (F): C 176.500 176.500 174.651 1.849 RESID 23 (F): CA 63.100 63.100 58.654 4.446 RESID 23 (F): CB 40.700 40.700 39.184 1.516 RESID 23 (F): H 7.490 7.490 8.004 -0.514 RESID 24 (D): N 118.500 118.500 125.721 -7.221 RESID 24 (D): HA 4.630 4.630 5.112 -0.482 RESID 24 (D): C 178.400 178.400 174.822 3.578 RESID 24 (D): CA 56.700 56.700 51.912 4.788 RESID 24 (D): CB 40.200 40.200 43.910 -3.710 RESID 24 (D): H 8.900 8.900 8.906 -0.006 RESID 25 (N): N 117.200 117.200 118.791 -1.591 RESID 25 (N): HA 4.200 4.200 4.944 -0.744 RESID 25 (N): C 176.400 176.400 175.325 1.075 RESID 25 (N): CA 56.000 56.000 53.348 2.652 RESID 25 (N): CB 39.000 39.000 38.723 0.277 RESID 26 (K): N 112.800 112.800 120.094 -7.294 RESID 26 (K): HA 4.000 4.000 4.704 -0.704 RESID 26 (K): C 175.500 175.500 174.985 0.515 RESID 26 (K): CA 56.300 56.300 54.374 1.926 RESID 26 (K): CB 33.000 33.000 35.208 -2.208 RESID 26 (K): H 7.730 7.730 8.391 -0.661 RESID 27 (V): N 114.500 114.500 116.075 -1.575 RESID 27 (V): HA 4.040 4.040 4.322 -0.282 RESID 27 (V): C 177.900 177.900 175.229 2.671 RESID 27 (V): CA 63.700 63.700 60.603 3.097 RESID 27 (V): H 7.680 7.680 8.124 -0.444 RESID 28 (T): N 110.000 110.000 112.972 -2.972 RESID 28 (T): HA 3.710 3.710 4.053 -0.343 RESID 28 (T): C 175.800 175.800 175.987 -0.187 RESID 28 (T): CA 65.200 65.200 64.892 0.308 RESID 28 (T): CB 68.100 68.100 69.061 -0.962 RESID 28 (T): H 7.010 7.010 8.464 -1.454 RESID 29 (S): N 113.600 113.600 112.897 0.703 RESID 29 (S): HA 4.480 4.480 4.306 0.174 RESID 29 (S): C 174.200 174.200 175.683 -1.483 RESID 29 (S): CA 58.500 58.500 59.974 -1.474 RESID 29 (S): CB 63.300 63.300 63.491 -0.191 RESID 29 (S): H 8.350 8.350 7.952 0.398 RESID 30 (C): N 120.000 120.000 119.732 0.268 RESID 30 (C): HA 4.120 4.120 4.452 -0.332 RESID 30 (C): C 174.200 174.200 175.654 -1.454 RESID 30 (C): CA 69.700 69.700 58.703 10.997 RESID 30 (C): CB 27.800 27.800 26.719 1.081 RESID 30 (C): H 6.810 6.810 7.966 -1.156 RESID 31 (N): N 124.300 124.300 121.075 3.225 RESID 31 (N): HA 5.110 5.110 4.215 0.895 RESID 31 (N): C 174.900 174.900 175.990 -1.090 RESID 31 (N): CA 52.400 52.400 57.192 -4.792 RESID 31 (N): CB 38.500 38.500 38.296 0.204 RESID 31 (N): H 8.760 8.760 7.949 0.811 RESID 32 (D): N 119.000 119.000 116.670 2.330 RESID 32 (D): HA 4.560 4.560 3.809 0.751 RESID 32 (D): C 176.600 176.600 178.928 -2.328 RESID 32 (D): CA 53.500 53.500 56.642 -3.142 RESID 32 (D): CB 42.000 42.000 39.868 2.131 RESID 32 (D): H 7.720 7.720 8.673 -0.953 RESID 33 (N): N 115.400 115.400 117.759 -2.359 RESID 33 (N): HA 4.170 4.170 4.418 -0.248 RESID 33 (N): C 173.700 173.700 176.395 -2.695 RESID 33 (N): CA 54.300 54.300 55.581 -1.281 RESID 33 (N): CB 37.800 37.800 38.640 -0.840 RESID 33 (N): H 9.750 9.750 8.169 1.581 RESID 34 (I): N 120.700 120.700 115.397 5.303 RESID 34 (I): HA 4.020 4.020 4.307 -0.287 RESID 34 (I): C 175.500 175.500 176.991 -1.491 RESID 34 (I): CA 59.400 59.400 62.079 -2.679 RESID 34 (I): CB 37.500 37.500 39.558 -2.058 RESID 34 (I): H 7.850 7.850 7.606 0.244 RESID 35 (L): N 128.400 128.400 121.640 6.760 RESID 35 (L): HA 4.670 4.670 4.146 0.524 RESID 35 (L): C 173.700 173.700 178.496 -4.796 RESID 35 (L): CA 54.900 54.900 57.515 -2.615 RESID 35 (L): CB 42.400 42.400 41.928 0.472 RESID 35 (L): H 8.100 8.100 8.021 0.079 RESID 36 (I): N 128.800 128.800 121.303 7.497 RESID 36 (I): HA 5.050 5.050 3.792 1.258 RESID 36 (I): C 175.800 175.800 177.539 -1.739 RESID 36 (I): CA 59.800 59.800 64.507 -4.707 RESID 36 (I): CB 39.900 39.900 36.930 2.970 RESID 36 (I): H 9.320 9.320 7.593 1.727 RESID 37 (L): N 129.600 129.600 120.511 9.089 RESID 37 (L): HA 5.270 5.270 4.217 1.053 RESID 37 (L): C 175.500 175.500 177.104 -1.604 RESID 37 (L): CA 54.000 54.000 56.134 -2.134 RESID 37 (L): CB 44.800 44.800 42.279 2.521 RESID 37 (L): H 9.400 9.400 7.706 1.694 RESID 38 (V): N 120.100 120.100 123.001 -2.901 RESID 38 (V): HA 4.590 4.590 3.966 0.624 RESID 38 (V): C 174.000 174.000 175.189 -1.189 RESID 38 (V): CA 61.100 61.100 62.847 -1.747 RESID 38 (V): CB 33.500 33.500 30.195 3.305 RESID 38 (V): H 9.440 9.440 7.653 1.787 RESID 39 (D): N 125.600 125.600 125.411 0.189 RESID 39 (D): HA 5.170 5.170 4.644 0.526 RESID 39 (D): CA 51.900 51.900 54.367 -2.467 RESID 39 (D): CB 38.800 38.800 41.126 -2.326 RESID 39 (D): H 9.240 9.240 8.247 0.993 RESID 40 (F): N 119.600 119.600 120.021 -0.421 RESID 40 (F): H 8.860 8.860 7.676 1.184 RESID 53 (P): HA 4.410 4.410 4.578 -0.168 RESID 53 (P): CA 65.500 65.500 63.258 2.241 RESID 53 (P): CB 30.800 30.800 32.602 -1.802 RESID 54 (Q): N 115.300 115.300 122.304 -7.004 RESID 54 (Q): HA 4.200 4.200 4.589 -0.389 RESID 54 (Q): C 179.400 179.400 173.256 6.144 RESID 54 (Q): CA 58.000 58.000 55.701 2.299 RESID 54 (Q): H 7.080 7.080 8.264 -1.184 RESID 55 (L): HA 3.990 3.990 4.697 -0.707 RESID 55 (L): C 178.700 178.700 175.556 3.144 RESID 55 (L): CA 57.300 57.300 54.362 2.938 RESID 55 (L): CB 41.300 41.300 43.177 -1.877 RESID 56 (E): N 118.900 118.900 117.322 1.578 RESID 56 (E): HA 3.840 3.840 4.622 -0.782 RESID 56 (E): C 179.100 179.100 177.072 2.028 RESID 56 (E): CA 59.500 59.500 55.773 3.727 RESID 56 (E): CB 29.000 29.000 30.319 -1.319 RESID 56 (E): H 8.150 8.150 8.230 -0.080 RESID 57 (K): N 117.000 117.000 121.436 -4.436 RESID 57 (K): HA 4.070 4.070 4.207 -0.137 RESID 57 (K): C 179.800 179.800 176.464 3.336 RESID 57 (K): CA 59.000 59.000 58.114 0.886 RESID 57 (K): CB 31.900 31.900 32.638 -0.738 RESID 57 (K): H 7.160 7.160 8.145 -0.985 RESID 58 (L): N 119.900 119.900 120.450 -0.550 RESID 58 (L): HA 4.200 4.200 4.464 -0.264 RESID 58 (L): C 178.700 178.700 175.431 3.269 RESID 58 (L): CA 57.700 57.700 54.604 3.096 RESID 58 (L): CB 41.700 41.700 42.788 -1.088 RESID 58 (L): H 7.650 7.650 8.209 -0.559 RESID 59 (A): N 120.700 120.700 125.020 -4.320 RESID 59 (A): HA 3.860 3.860 3.723 0.137 RESID 59 (A): C 180.000 180.000 176.048 3.952 RESID 59 (A): CA 54.600 54.600 51.492 3.108 RESID 59 (A): CB 18.000 18.000 19.334 -1.333 RESID 59 (A): H 8.440 8.440 8.172 0.268 RESID 60 (Q): N 113.100 113.100 116.018 -2.918 RESID 60 (Q): HA 4.060 4.060 4.120 -0.060 RESID 60 (Q): C 177.800 177.800 175.006 2.794 RESID 60 (Q): CA 57.500 57.500 55.548 1.952 RESID 60 (Q): CB 28.800 28.800 26.266 2.534 RESID 60 (Q): H 7.340 7.340 8.007 -0.667 RESID 61 (Q): HA 4.030 4.030 4.208 -0.178 RESID 61 (Q): C 177.300 177.300 176.929 0.371 RESID 61 (Q): CA 57.800 57.800 57.275 0.525 RESID 61 (Q): CB 29.000 29.000 29.155 -0.155 RESID 62 (Y): N 117.300 117.300 119.030 -1.730 RESID 62 (Y): HA 4.980 4.980 4.219 0.761 RESID 62 (Y): C 175.800 175.800 178.247 -2.447 RESID 62 (Y): CA 57.100 57.100 61.703 -4.604 RESID 62 (Y): CB 37.900 37.900 37.308 0.592 RESID 62 (Y): H 7.950 7.950 8.555 -0.605 RESID 63 (T): N 111.900 111.900 112.427 -0.527 RESID 63 (T): HA 4.190 4.190 4.042 0.148 RESID 63 (T): C 175.700 175.700 176.900 -1.200 RESID 63 (T): CA 64.600 64.600 65.536 -0.936 RESID 63 (T): CB 69.200 69.200 67.754 1.446 RESID 63 (T): H 7.110 7.110 7.567 -0.457 RESID 64 (E): N 117.500 117.500 118.325 -0.825 RESID 64 (E): HA 4.300 4.300 3.975 0.325 RESID 64 (E): C 177.400 177.400 178.934 -1.534 RESID 64 (E): CA 58.000 58.000 59.348 -1.348 RESID 64 (E): CB 30.100 30.100 29.139 0.961 RESID 64 (E): H 8.610 8.610 7.860 0.750 RESID 65 (N): N 113.300 113.300 118.967 -5.667 RESID 65 (N): HA 4.990 4.990 4.421 0.569 RESID 65 (N): C 173.600 173.600 178.246 -4.646 RESID 65 (N): CA 54.000 54.000 56.240 -2.240 RESID 65 (N): CB 41.100 41.100 38.497 2.603 RESID 65 (N): H 8.050 8.050 8.264 -0.214 RESID 66 (V): N 119.200 119.200 117.432 1.768 RESID 66 (V): HA 5.540 5.540 3.888 1.652 RESID 66 (V): C 174.900 174.900 178.063 -3.163 RESID 66 (V): CA 59.900 59.900 64.319 -4.419 RESID 66 (V): CB 35.700 35.700 30.865 4.835 RESID 66 (V): H 7.890 7.890 8.016 -0.126 RESID 67 (K): N 127.600 127.600 119.579 8.021 RESID 67 (K): HA 4.560 4.560 3.874 0.686 RESID 67 (K): C 173.600 173.600 178.525 -4.925 RESID 67 (K): CA 54.100 54.100 59.453 -5.353 RESID 67 (K): CB 36.200 36.200 31.690 4.510 RESID 67 (K): H 8.700 8.700 8.193 0.507 RESID 68 (I): N 123.200 123.200 116.071 7.129 RESID 68 (I): HA 4.580 4.580 3.857 0.723 RESID 68 (I): C 173.900 173.900 179.118 -5.218 RESID 68 (I): CA 60.500 60.500 63.524 -3.024 RESID 68 (I): CB 38.500 38.500 37.958 0.542 RESID 68 (I): H 8.770 8.770 7.623 1.147 RESID 69 (Y): N 124.400 124.400 118.388 6.012 RESID 69 (Y): HA 5.660 5.660 4.233 1.427 RESID 69 (Y): CA 55.600 55.600 60.059 -4.459 RESID 69 (Y): CB 43.400 43.400 38.687 4.713 RESID 69 (Y): H 9.060 9.060 7.447 1.613 RESID 73 (I): C 177.400 177.400 173.963 3.437 RESID 73 (I): CA 62.600 62.600 60.959 1.641 RESID 74 (E): N 121.800 121.800 119.753 2.047 RESID 74 (E): HA 4.280 4.280 4.725 -0.445 RESID 74 (E): C 177.800 177.800 174.560 3.240 RESID 74 (E): CA 58.900 58.900 55.204 3.696 RESID 74 (E): CB 29.700 29.700 33.110 -3.410 RESID 74 (E): H 8.560 8.560 7.768 0.792 RESID 75 (D): N 114.200 114.200 125.146 -10.946 RESID 75 (D): C 175.800 175.800 174.110 1.690 RESID 75 (D): CA 54.000 54.000 51.612 2.388 RESID 75 (D): CB 42.800 42.800 45.005 -2.205 RESID 75 (D): H 6.840 6.840 8.912 -2.072 RESID 76 (N): N 118.400 118.400 118.934 -0.534 RESID 76 (N): HA 5.020 5.020 5.504 -0.484 RESID 76 (N): C 174.000 174.000 173.594 0.406 RESID 76 (N): CA 53.700 53.700 52.272 1.428 RESID 76 (N): CB 41.600 41.600 42.558 -0.958 RESID 76 (N): H 7.600 7.600 8.218 -0.618 RESID 77 (Q): N 122.000 122.000 123.620 -1.620 RESID 77 (Q): HA 4.740 4.740 4.696 0.044 RESID 77 (Q): C 177.800 177.800 173.754 4.046 RESID 77 (Q): CA 56.400 56.400 54.702 1.698 RESID 77 (Q): CB 30.600 30.600 33.804 -3.204 RESID 77 (Q): H 9.040 9.040 9.171 -0.131 RESID 78 (D): N 125.900 125.900 117.252 8.648 RESID 78 (D): HA 4.410 4.410 5.912 -1.502 RESID 78 (D): C 178.900 178.900 174.453 4.447 RESID 78 (D): CA 58.700 58.700 51.660 7.040 RESID 78 (D): CB 40.000 40.000 45.231 -5.231 RESID 78 (D): H 10.210 10.210 9.118 1.092 RESID 79 (V): N 123.800 123.800 117.105 6.695 RESID 79 (V): HA 3.490 3.490 4.472 -0.982 RESID 79 (V): C 178.400 178.400 175.278 3.122 RESID 79 (V): CA 66.500 66.500 59.477 7.023 RESID 79 (V): CB 30.500 30.500 34.826 -4.326 RESID 79 (V): H 8.130 8.130 8.378 -0.248 RESID 80 (A): N 121.800 121.800 127.516 -5.716 RESID 80 (A): HA 3.510 3.510 4.549 -1.039 RESID 80 (A): C 179.600 179.600 176.781 2.819 RESID 80 (A): CA 54.900 54.900 51.011 3.889 RESID 80 (A): CB 17.300 17.300 19.576 -2.276 RESID 80 (A): H 9.250 9.250 8.616 0.634 RESID 81 (T): N 113.200 113.200 113.043 0.157 RESID 81 (T): HA 3.960 3.960 4.417 -0.457 RESID 81 (T): C 177.700 177.700 173.888 3.812 RESID 81 (T): CA 66.400 66.400 61.343 5.057 RESID 81 (T): CB 68.500 68.500 69.216 -0.716 RESID 81 (T): H 7.990 7.990 8.023 -0.033 RESID 82 (Q): N 123.800 123.800 125.426 -1.626 RESID 82 (Q): HA 3.850 3.850 4.118 -0.268 RESID 82 (Q): C 177.900 177.900 176.859 1.041 RESID 82 (Q): CA 58.900 58.900 58.163 0.737 RESID 82 (Q): CB 28.000 28.000 29.088 -1.088 RESID 82 (Q): H 8.170 8.170 8.833 -0.663 RESID 83 (Y): N 112.900 112.900 115.860 -2.960 RESID 83 (Y): HA 4.430 4.430 4.499 -0.069 RESID 83 (Y): C 175.300 175.300 175.354 -0.054 RESID 83 (Y): CA 59.000 59.000 58.316 0.684 RESID 83 (Y): CB 38.500 38.500 39.309 -0.809 RESID 83 (Y): H 7.780 7.780 8.164 -0.384 RESID 84 (G): N 110.200 110.200 108.596 1.604 RESID 84 (G): C 175.300 175.300 172.669 2.631 RESID 84 (G): CA 47.100 47.100 44.364 2.736 RESID 84 (G): H 7.670 7.670 7.770 -0.100 RESID 85 (V): N 121.300 121.300 122.443 -1.143 RESID 85 (V): HA 3.870 3.870 4.273 -0.403 RESID 85 (V): CA 63.000 63.000 61.834 1.167 RESID 85 (V): CB 30.500 30.500 33.876 -3.376 RESID 85 (V): H 8.500 8.500 8.272 0.228 RESID 90 (T): HA 5.170 5.170 3.959 1.211 RESID 90 (T): C 172.300 172.300 176.425 -4.125 RESID 90 (T): CA 63.500 63.500 64.448 -0.948 RESID 90 (T): CB 73.300 73.300 68.337 4.963 RESID 91 (I): N 126.600 126.600 116.576 10.024 RESID 91 (I): HA 5.590 5.590 4.124 1.466 RESID 91 (I): C 175.900 175.900 176.744 -0.844 RESID 91 (I): CA 58.400 58.400 60.931 -2.530 RESID 91 (I): CB 40.000 40.000 38.072 1.928 RESID 91 (I): H 9.340 9.340 7.385 1.955 RESID 92 (L): N 125.700 125.700 119.919 5.781 RESID 92 (L): HA 5.120 5.120 3.887 1.233 RESID 92 (L): C 176.100 176.100 176.055 0.045 RESID 92 (L): CA 53.100 53.100 55.102 -2.002 RESID 92 (L): H 9.120 9.120 7.617 1.503 RESID 93 (M): N 117.700 117.700 119.122 -1.422 RESID 93 (M): HA 5.860 5.860 4.664 1.196 RESID 93 (M): C 174.400 174.400 176.308 -1.908 RESID 93 (M): CA 54.400 54.400 54.467 -0.067 RESID 93 (M): CB 34.100 34.100 33.939 0.161 RESID 93 (M): H 8.080 8.080 7.975 0.105 RESID 94 (F): N 123.300 123.300 126.402 -3.102 RESID 94 (F): HA 5.570 5.570 4.601 0.969 RESID 94 (F): C 174.800 174.800 175.320 -0.520 RESID 94 (F): CA 55.900 55.900 57.857 -1.957 RESID 94 (F): CB 44.800 44.800 39.676 5.124 RESID 94 (F): H 9.990 9.990 8.339 1.651 RESID 95 (K): N 117.100 117.100 120.811 -3.711 RESID 95 (K): C 176.500 176.500 175.749 0.751 RESID 95 (K): CA 57.500 57.500 56.615 0.885 RESID 95 (K): CB 37.200 37.200 32.673 4.527 RESID 95 (K): H 8.630 8.630 8.376 0.254 RESID 96 (N): N 130.400 130.400 113.462 16.938 RESID 96 (N): HA 4.820 4.820 4.539 0.281 RESID 96 (N): C 175.900 175.900 172.806 3.094 RESID 96 (N): CA 54.500 54.500 52.667 1.833 RESID 96 (N): CB 36.900 36.900 38.339 -1.438 RESID 96 (N): H 10.190 10.190 8.173 2.017 RESID 97 (G): C 173.700 173.700 173.590 0.110 RESID 97 (G): CA 46.000 46.000 45.406 0.594 RESID 98 (K): N 120.300 120.300 119.819 0.481 RESID 98 (K): HA 4.740 4.740 4.587 0.153 RESID 98 (K): C 175.500 175.500 175.316 0.184 RESID 98 (K): CA 54.700 54.700 55.700 -1.000 RESID 98 (K): CB 34.200 34.200 36.507 -2.307 RESID 98 (K): H 7.840 7.840 8.062 -0.222 RESID 99 (K): N 124.900 124.900 124.337 0.563 RESID 99 (K): HA 3.610 3.610 5.110 -1.500 RESID 99 (K): C 176.300 176.300 174.944 1.356 RESID 99 (K): CA 56.600 56.600 55.045 1.555 RESID 99 (K): CB 31.500 31.500 34.318 -2.818 RESID 99 (K): H 8.880 8.880 8.846 0.034 RESID 100 (L): N 128.800 128.800 126.551 2.249 RESID 100 (L): HA 4.440 4.440 4.641 -0.201 RESID 100 (L): C 177.400 177.400 175.109 2.291 RESID 100 (L): CA 55.300 55.300 53.285 2.015 RESID 100 (L): CB 44.100 44.100 46.012 -1.912 RESID 100 (L): H 9.320 9.320 8.721 0.599 RESID 101 (S): N 109.000 109.000 115.824 -6.824 RESID 101 (S): HA 4.550 4.550 5.107 -0.557 RESID 101 (S): C 172.400 172.400 173.381 -0.981 RESID 101 (S): CA 57.200 57.200 57.342 -0.142 RESID 101 (S): CB 64.400 64.400 64.745 -0.345 RESID 101 (S): H 7.260 7.260 8.459 -1.199 RESID 102 (Q): N 119.900 119.900 123.218 -3.318 RESID 102 (Q): HA 5.220 5.220 5.611 -0.391 RESID 102 (Q): C 173.800 173.800 174.916 -1.116 RESID 102 (Q): CA 54.400 54.400 53.544 0.856 RESID 102 (Q): CB 31.800 31.800 33.086 -1.286 RESID 102 (Q): H 8.230 8.230 9.075 -0.845 RESID 103 (V): N 123.800 123.800 119.981 3.819 RESID 103 (V): HA 4.330 4.330 4.426 -0.096 RESID 103 (V): C 174.600 174.600 175.292 -0.692 RESID 103 (V): CA 61.700 61.700 62.595 -0.895 RESID 103 (V): CB 34.600 34.600 34.713 -0.113 RESID 103 (V): H 9.310 9.310 9.142 0.168 RESID 104 (I): N 129.400 129.400 127.049 2.351 RESID 104 (I): C 176.400 176.400 175.959 0.441 RESID 104 (I): CA 61.500 61.500 62.683 -1.183 RESID 104 (I): CB 38.700 38.700 36.941 1.759 RESID 104 (I): H 8.970 8.970 9.069 -0.099 RESID 105 (G): N 115.400 115.400 101.173 14.227 RESID 105 (G): C 172.700 172.700 173.849 -1.149 RESID 105 (G): CA 43.700 43.700 45.401 -1.701 RESID 105 (G): H 8.500 8.500 8.665 -0.165 RESID 106 (A): N 120.200 120.200 120.893 -0.693 RESID 106 (A): HA 4.380 4.380 4.654 -0.274 RESID 106 (A): C 176.300 176.300 175.844 0.456 RESID 106 (A): CA 50.500 50.500 50.337 0.163 RESID 106 (A): CB 18.400 18.400 23.016 -4.616 RESID 106 (A): H 8.360 8.360 7.764 0.596 RESID 107 (D): N 121.100 121.100 121.810 -0.710 RESID 107 (D): HA 4.770 4.770 5.445 -0.675 RESID 107 (D): C 176.600 176.600 175.467 1.133 RESID 107 (D): CA 52.600 52.600 53.865 -1.265 RESID 107 (D): CB 40.600 40.600 42.016 -1.416 RESID 107 (D): H 7.610 7.610 8.621 -1.011 RESID 108 (I): N 125.700 125.700 121.403 4.297 RESID 108 (I): HA 4.010 4.010 4.528 -0.518 RESID 108 (I): C 176.400 176.400 175.852 0.548 RESID 108 (I): CA 60.700 60.700 60.706 -0.006 RESID 108 (I): CB 38.300 38.300 38.151 0.149 RESID 108 (I): H 8.550 8.550 8.415 0.135 RESID 109 (S): N 117.700 117.700 110.436 7.264 RESID 109 (S): HA 4.180 4.180 4.558 -0.378 RESID 109 (S): C 177.300 177.300 171.943 5.357 RESID 109 (S): CA 61.700 61.700 58.118 3.582 RESID 109 (S): CB 62.100 62.100 65.608 -3.508 RESID 109 (S): H 8.330 8.330 7.444 0.886 RESID 110 (K): N 123.200 123.200 120.637 2.563 RESID 110 (K): HA 4.220 4.220 4.823 -0.603 RESID 110 (K): CA 58.100 58.100 55.356 2.744 RESID 110 (K): CB 32.300 32.300 34.207 -1.907 RESID 110 (K): H 7.480 7.480 8.624 -1.144 RESID 111 (I): N 119.300 119.300 125.033 -5.733 RESID 111 (I): HA 4.030 4.030 4.334 -0.304 RESID 111 (I): C 177.200 177.200 174.842 2.358 RESID 111 (I): CA 61.100 61.100 60.658 0.442 RESID 111 (I): CB 37.800 37.800 39.993 -2.193 RESID 111 (I): H 7.640 7.640 8.280 -0.640 RESID 112 (I): N 118.700 118.700 125.797 -7.097 RESID 112 (I): HA 3.430 3.430 4.337 -0.907 RESID 112 (I): C 177.700 177.700 175.955 1.745 RESID 112 (I): CA 66.100 66.100 60.898 5.202 RESID 112 (I): CB 38.500 38.500 38.508 -0.008 RESID 112 (I): H 8.410 8.410 8.425 -0.015 RESID 113 (S): N 113.800 113.800 122.313 -8.513 RESID 113 (S): HA 4.200 4.200 4.372 -0.172 RESID 113 (S): C 177.200 177.200 172.790 4.410 RESID 113 (S): CA 62.000 62.000 57.556 4.444 RESID 113 (S): H 7.920 7.920 8.532 -0.612 RESID 114 (E): N 119.400 119.400 121.971 -2.571 RESID 114 (E): HA 4.150 4.150 4.562 -0.412 RESID 114 (E): C 179.900 179.900 174.970 4.930 RESID 114 (E): CA 58.500 58.500 56.025 2.475 RESID 114 (E): CB 27.300 27.300 30.383 -3.083 RESID 114 (E): H 8.010 8.010 8.537 -0.527 RESID 115 (I): N 121.700 121.700 125.645 -3.945 RESID 115 (I): HA 3.380 3.380 4.366 -0.986 RESID 115 (I): C 178.100 178.100 175.796 2.304 RESID 115 (I): CA 66.000 66.000 61.531 4.469 RESID 115 (I): CB 37.700 37.700 40.500 -2.800 RESID 115 (I): H 8.370 8.370 8.303 0.068 RESID 116 (N): N 116.100 116.100 123.527 -7.427 RESID 116 (N): HA 4.330 4.330 4.334 -0.004 RESID 116 (N): C 177.900 177.900 176.001 1.899 RESID 116 (N): CA 55.900 55.900 55.273 0.627 RESID 116 (N): CB 37.600 37.600 38.915 -1.315 RESID 116 (N): H 8.230 8.230 8.603 -0.373 RESID 117 (N): N 115.400 115.400 115.594 -0.194 RESID 117 (N): HA 4.630 4.630 4.407 0.223 RESID 117 (N): C 176.200 176.200 177.154 -0.954 RESID 117 (N): CA 54.300 54.300 55.725 -1.425 RESID 117 (N): CB 39.100 39.100 37.992 1.108 RESID 117 (N): H 7.930 7.930 8.434 -0.504 RESID 118 (N): N 115.400 115.400 121.216 -5.816 RESID 118 (N): HA 5.010 5.010 4.610 0.400 RESID 118 (N): C 174.400 174.400 177.264 -2.864 RESID 118 (N): CA 54.200 54.200 55.230 -1.030 RESID 118 (N): CB 42.200 42.200 38.183 4.017 RESID 118 (N): H 7.710 7.710 7.598 0.112 RESID 119 (I): N 117.300 117.300 117.914 -0.614 RESID 119 (I): HA 4.320 4.320 3.774 0.546 RESID 119 (I): C 174.900 174.900 177.731 -2.831 RESID 119 (I): CA 62.200 62.200 64.968 -2.768 RESID 119 (I): CB 39.200 39.200 37.517 1.683 RESID 119 (I): H 7.520 7.520 7.988 -0.468 RESID 120 (N): N 124.900 124.900 114.275 10.625 RESID 120 (N): HA 4.510 4.510 4.538 -0.028 RESID 120 (N): CA 55.000 55.000 56.087 -1.087 RESID 120 (N): CB 40.200 40.200 37.913 2.287 RESID 120 (N): H 7.960 7.960 8.052 -0.092 N HA C CA CB H RESID 3 (T): -1.062 ----- 2.125 1.028 -0.131 -0.386 RESID 4 (L): 4.829 ----- 2.030 1.637 -2.602 -0.530 RESID 5 (E): 0.532 ----- 0.620 1.061 -1.355 0.177 RESID 6 (A): 1.556 ----- 0.451 2.065 -1.482 -0.158 RESID 7 (Q): -0.374 ----- 1.412 -0.179 -0.847 1.017 RESID 8 (T): -1.074 ----- 1.064 0.399 3.619 1.386 RESID 9 (Q): -1.203 ----- 2.031 -0.110 -1.066 0.503 RESID 10 (G): -4.056 ----- ----- -1.188 ----- -0.014 RESID 11 (P): ----- -0.322 1.736 0.461 -1.621 ----- RESID 12 (G): 0.364 ----- ----- -0.981 ----- 0.225 RESID 13 (S): -2.691 -0.056 1.673 0.232 -0.541 -0.287 RESID 14 (M): -1.002 -0.268 ----- 0.171 -0.439 0.836 RESID 15 (I): 3.084 -0.274 0.538 0.322 -2.740 0.598 RESID 16 (E): 12.830 0.204 -0.345 -1.433 1.957 0.054 RESID 17 (Q): 5.821 0.706 0.880 0.068 1.057 0.840 RESID 18 (I): -1.577 ----- 0.659 -1.450 ----- 1.018 RESID 19 (G): ----- ----- -0.205 -1.403 ----- ----- RESID 20 (D): 0.950 0.196 3.417 4.606 ----- -0.129 RESID 21 (S): -5.042 0.057 ----- -0.298 -0.917 0.079 RESID 22 (E): -0.485 0.123 -0.557 -0.435 1.751 -0.397 RESID 23 (F): -0.229 -0.952 1.849 4.446 1.516 -0.514 RESID 24 (D): -7.221 -0.482 3.578 4.788 -3.710 -0.006 RESID 25 (N): -1.591 -0.744 1.075 2.652 0.277 ----- RESID 26 (K): -7.294 -0.704 0.515 1.926 -2.208 -0.661 RESID 27 (V): -1.575 -0.282 2.671 3.097 ----- -0.444 RESID 28 (T): -2.972 -0.343 -0.187 0.308 -0.962 -1.454 RESID 29 (S): 0.703 0.174 -1.483 -1.474 -0.191 0.398 RESID 30 (C): 0.268 -0.332 -1.454 10.997 1.081 -1.156 RESID 31 (N): 3.225 0.895 -1.090 -4.792 0.204 0.811 RESID 32 (D): 2.330 0.751 -2.328 -3.142 2.131 -0.953 RESID 33 (N): -2.359 -0.248 -2.695 -1.281 -0.840 1.581 RESID 34 (I): 5.303 -0.287 -1.491 -2.679 -2.058 0.244 RESID 35 (L): 6.760 0.524 -4.796 -2.615 0.472 0.079 RESID 36 (I): 7.497 1.258 -1.739 -4.707 2.970 1.727 RESID 37 (L): 9.089 1.053 -1.604 -2.134 2.521 1.694 RESID 38 (V): -2.901 0.624 -1.189 -1.747 3.305 1.787 RESID 39 (D): 0.189 0.526 ----- -2.467 -2.326 0.993 RESID 40 (F): -0.421 ----- ----- ----- ----- 1.184 RESID 53 (P): ----- -0.168 ----- 2.241 -1.802 ----- RESID 54 (Q): -7.004 -0.389 6.144 2.299 ----- -1.184 RESID 55 (L): ----- -0.707 3.144 2.938 -1.877 ----- RESID 56 (E): 1.578 -0.782 2.028 3.727 -1.319 -0.080 RESID 57 (K): -4.436 -0.137 3.336 0.886 -0.738 -0.985 RESID 58 (L): -0.550 -0.264 3.269 3.096 -1.088 -0.559 RESID 59 (A): -4.320 0.137 3.952 3.108 -1.333 0.268 RESID 60 (Q): -2.918 -0.060 2.794 1.952 2.534 -0.667 RESID 61 (Q): ----- -0.178 0.371 0.525 -0.155 ----- RESID 62 (Y): -1.730 0.761 -2.447 -4.604 0.592 -0.605 RESID 63 (T): -0.527 0.148 -1.200 -0.936 1.446 -0.457 RESID 64 (E): -0.825 0.325 -1.534 -1.348 0.961 0.750 RESID 65 (N): -5.667 0.569 -4.646 -2.240 2.603 -0.214 RESID 66 (V): 1.768 1.652 -3.163 -4.419 4.835 -0.126 RESID 67 (K): 8.021 0.686 -4.925 -5.353 4.510 0.507 RESID 68 (I): 7.129 0.723 -5.218 -3.024 0.542 1.147 RESID 69 (Y): 6.012 1.427 ----- -4.459 4.713 1.613 RESID 73 (I): ----- ----- 3.437 1.641 ----- ----- RESID 74 (E): 2.047 -0.445 3.240 3.696 -3.410 0.792 RESID 75 (D): -10.946 ----- 1.690 2.388 -2.205 -2.072 RESID 76 (N): -0.534 -0.484 0.406 1.428 -0.958 -0.618 RESID 77 (Q): -1.620 0.044 4.046 1.698 -3.204 -0.131 RESID 78 (D): 8.648 -1.502 4.447 7.040 -5.231 1.092 RESID 79 (V): 6.695 -0.982 3.122 7.023 -4.326 -0.248 RESID 80 (A): -5.716 -1.039 2.819 3.889 -2.276 0.634 RESID 81 (T): 0.157 -0.457 3.812 5.057 -0.716 -0.033 RESID 82 (Q): -1.626 -0.268 1.041 0.737 -1.088 -0.663 RESID 83 (Y): -2.960 -0.069 -0.054 0.684 -0.809 -0.384 RESID 84 (G): 1.604 ----- 2.631 2.736 ----- -0.100 RESID 85 (V): -1.143 -0.403 ----- 1.167 -3.376 0.228 RESID 90 (T): ----- 1.211 -4.125 -0.948 4.963 ----- RESID 91 (I): 10.024 1.466 -0.844 -2.530 1.928 1.955 RESID 92 (L): 5.781 1.233 0.045 -2.002 ----- 1.503 RESID 93 (M): -1.422 1.196 -1.908 -0.067 0.161 0.105 RESID 94 (F): -3.102 0.969 -0.520 -1.957 5.124 1.651 RESID 95 (K): -3.711 ----- 0.751 0.885 4.527 0.254 RESID 96 (N): 16.938 0.281 3.094 1.833 -1.438 2.017 RESID 97 (G): ----- ----- 0.110 0.594 ----- ----- RESID 98 (K): 0.481 0.153 0.184 -1.000 -2.307 -0.222 RESID 99 (K): 0.563 -1.500 1.356 1.555 -2.818 0.034 RESID 100 (L): 2.249 -0.201 2.291 2.015 -1.912 0.599 RESID 101 (S): -6.824 -0.557 -0.981 -0.142 -0.345 -1.199 RESID 102 (Q): -3.318 -0.391 -1.116 0.856 -1.286 -0.845 RESID 103 (V): 3.819 -0.096 -0.692 -0.895 -0.113 0.168 RESID 104 (I): 2.351 ----- 0.441 -1.183 1.759 -0.099 RESID 105 (G): 14.227 ----- -1.149 -1.701 ----- -0.165 RESID 106 (A): -0.693 -0.274 0.456 0.163 -4.616 0.596 RESID 107 (D): -0.710 -0.675 1.133 -1.265 -1.416 -1.011 RESID 108 (I): 4.297 -0.518 0.548 -0.006 0.149 0.135 RESID 109 (S): 7.264 -0.378 5.357 3.582 -3.508 0.886 RESID 110 (K): 2.563 -0.603 ----- 2.744 -1.907 -1.144 RESID 111 (I): -5.733 -0.304 2.358 0.442 -2.193 -0.640 RESID 112 (I): -7.097 -0.907 1.745 5.202 -0.008 -0.015 RESID 113 (S): -8.513 -0.172 4.410 4.444 ----- -0.612 RESID 114 (E): -2.571 -0.412 4.930 2.475 -3.083 -0.527 RESID 115 (I): -3.945 -0.986 2.304 4.469 -2.800 0.068 RESID 116 (N): -7.427 -0.004 1.899 0.627 -1.315 -0.373 RESID 117 (N): -0.194 0.223 -0.954 -1.425 1.108 -0.504 RESID 118 (N): -5.816 0.400 -2.864 -1.030 4.017 0.112 RESID 119 (I): -0.614 0.546 -2.831 -2.768 1.683 -0.468 RESID 120 (N): 10.625 -0.028 ----- -1.087 2.287 -0.092 DATA CS_STAT_INFO N RMS: 5.157 ppm Count: 92 Average Difference: -0.289 +/- 5.177 ppm DATA CS_STAT_INFO HA RMS: 0.646 ppm Count: 92 Average Difference: 0.013 +/- 0.649 ppm DATA CS_STAT_INFO C RMS: 2.500 ppm Count: 89 Average Difference: -0.632 +/- 2.432 ppm DATA CS_STAT_INFO CA RMS: 2.826 ppm Count: 99 Average Difference: -0.524 +/- 2.791 ppm DATA CS_STAT_INFO CB RMS: 2.388 ppm Count: 85 Average Difference: 0.232 +/- 2.391 ppm DATA CS_STAT_INFO HN RMS: 0.838 ppm Count: 91 Average Difference: -0.111 +/- 0.835 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.900 109.900 111.233 -1.333 RESID 2 (G): C 174.400 174.400 172.732 1.668 RESID 2 (G): CA 45.600 45.600 44.841 0.759 RESID 2 (G): H 8.480 8.480 8.296 0.184 RESID 3 (T): N 113.700 113.700 112.387 1.313 RESID 3 (T): C 174.900 174.900 172.361 2.539 RESID 3 (T): CA 62.400 62.400 61.731 0.669 RESID 3 (T): CB 70.000 70.000 69.970 0.030 RESID 3 (T): H 8.090 8.090 8.059 0.031 RESID 4 (L): N 124.100 124.100 125.356 -1.256 RESID 4 (L): C 177.600 177.600 174.110 3.490 RESID 4 (L): CA 55.700 55.700 54.574 1.126 RESID 4 (L): CB 42.300 42.300 43.412 -1.112 RESID 4 (L): H 8.400 8.400 8.353 0.047 RESID 5 (E): N 121.600 121.600 122.855 -1.255 RESID 5 (E): C 176.500 176.500 175.463 1.037 RESID 5 (E): CA 57.000 57.000 56.171 0.829 RESID 5 (E): CB 29.900 29.900 31.663 -1.763 RESID 5 (E): H 8.430 8.430 8.072 0.358 RESID 6 (A): N 124.500 124.500 125.764 -1.264 RESID 6 (A): C 177.900 177.900 176.586 1.314 RESID 6 (A): CA 52.900 52.900 52.114 0.786 RESID 6 (A): CB 19.200 19.200 21.363 -2.163 RESID 6 (A): H 8.330 8.330 8.612 -0.282 RESID 7 (Q): N 119.200 119.200 122.823 -3.623 RESID 7 (Q): C 176.400 176.400 174.623 1.777 RESID 7 (Q): CA 56.000 56.000 55.158 0.842 RESID 7 (Q): CB 29.200 29.200 30.087 -0.887 RESID 7 (Q): H 8.400 8.400 8.438 -0.038 RESID 8 (T): N 115.100 115.100 116.657 -1.557 RESID 8 (T): C 174.500 174.500 173.300 1.200 RESID 8 (T): CA 62.300 62.300 61.906 0.394 RESID 8 (T): CB 70.000 70.000 70.316 -0.316 RESID 8 (T): H 8.210 8.210 8.570 -0.360 RESID 9 (Q): N 122.300 122.300 120.568 1.732 RESID 9 (Q): C 176.100 176.100 174.500 1.600 RESID 9 (Q): CA 55.900 55.900 55.448 0.452 RESID 9 (Q): CB 29.500 29.500 33.208 -3.708 RESID 9 (Q): H 8.470 8.470 8.936 -0.466 RESID 10 (G): N 110.300 110.300 109.706 0.594 RESID 10 (G): CA 44.400 44.400 45.136 -0.736 RESID 10 (G): H 8.360 8.360 8.951 -0.591 RESID 11 (P): HA 4.440 4.440 4.667 -0.227 RESID 11 (P): C 177.800 177.800 175.681 2.119 RESID 11 (P): CA 63.300 63.300 63.132 0.168 RESID 11 (P): CB 32.000 32.000 32.761 -0.761 RESID 12 (G): N 109.600 109.600 109.565 0.035 RESID 12 (G): CA 44.900 44.900 44.969 -0.069 RESID 12 (G): H 8.600 8.600 8.346 0.254 RESID 13 (S): N 114.700 114.700 114.139 0.561 RESID 13 (S): HA 4.510 4.510 4.096 0.414 RESID 13 (S): C 175.300 175.300 173.492 1.808 RESID 13 (S): CA 57.800 57.800 59.075 -1.275 RESID 13 (S): CB 62.300 62.300 62.661 -0.361 RESID 13 (S): H 8.130 8.130 8.903 -0.773 RESID 14 (M): N 124.300 124.300 118.592 5.708 RESID 14 (M): HA 4.470 4.470 4.615 -0.145 RESID 14 (M): CA 55.700 55.700 55.410 0.290 RESID 14 (M): CB 32.700 32.700 32.400 0.300 RESID 14 (M): H 9.430 9.430 8.308 1.122 RESID 15 (I): N 122.600 122.600 118.846 3.754 RESID 15 (I): HA 4.010 4.010 4.420 -0.410 RESID 15 (I): C 175.300 175.300 175.303 -0.003 RESID 15 (I): CA 60.700 60.700 60.934 -0.234 RESID 15 (I): CB 37.500 37.500 39.283 -1.783 RESID 15 (I): H 8.520 8.520 7.827 0.693 RESID 16 (E): N 129.300 129.300 118.888 10.412 RESID 16 (E): HA 4.370 4.370 4.252 0.118 RESID 16 (E): C 175.500 175.500 176.286 -0.786 RESID 16 (E): CA 56.100 56.100 56.656 -0.556 RESID 16 (E): CB 31.400 31.400 30.162 1.238 RESID 16 (E): H 8.220 8.220 8.653 -0.433 RESID 17 (Q): N 124.500 124.500 119.013 5.487 RESID 17 (Q): HA 5.120 5.120 4.391 0.729 RESID 17 (Q): C 176.000 176.000 174.090 1.910 RESID 17 (Q): CA 55.200 55.200 55.978 -0.778 RESID 17 (Q): CB 30.400 30.400 30.384 0.016 RESID 17 (Q): H 8.810 8.810 7.961 0.849 RESID 18 (I): N 118.700 118.700 121.013 -2.313 RESID 18 (I): C 174.400 174.400 174.009 0.391 RESID 18 (I): CA 59.600 59.600 61.162 -1.562 RESID 18 (I): H 8.840 8.840 8.315 0.525 RESID 19 (G): C 174.800 174.800 174.101 0.699 RESID 19 (G): CA 43.100 43.100 44.184 -1.083 RESID 20 (D): N 119.100 119.100 118.041 1.059 RESID 20 (D): HA 4.590 4.590 4.741 -0.151 RESID 20 (D): C 179.900 179.900 175.598 4.302 RESID 20 (D): CA 58.000 58.000 54.169 3.831 RESID 20 (D): H 8.090 8.090 8.437 -0.347 RESID 21 (S): N 112.000 112.000 121.618 -9.618 RESID 21 (S): HA 4.320 4.320 4.531 -0.211 RESID 21 (S): CA 60.700 60.700 60.246 0.454 RESID 21 (S): CB 62.500 62.500 63.773 -1.273 RESID 21 (S): H 8.750 8.750 8.618 0.132 RESID 22 (E): N 119.000 119.000 119.677 -0.677 RESID 22 (E): HA 4.580 4.580 4.346 0.234 RESID 22 (E): C 176.000 176.000 176.718 -0.718 RESID 22 (E): CA 56.200 56.200 56.746 -0.546 RESID 22 (E): CB 31.600 31.600 30.562 1.038 RESID 22 (E): H 7.660 7.660 8.315 -0.655 RESID 23 (F): N 120.900 120.900 120.935 -0.035 RESID 23 (F): HA 3.570 3.570 4.406 -0.836 RESID 23 (F): C 176.500 176.500 174.603 1.897 RESID 23 (F): CA 63.100 63.100 58.079 5.021 RESID 23 (F): CB 40.700 40.700 39.638 1.062 RESID 23 (F): H 7.490 7.490 7.927 -0.437 RESID 24 (D): N 118.500 118.500 125.557 -7.057 RESID 24 (D): HA 4.630 4.630 4.980 -0.350 RESID 24 (D): C 178.400 178.400 175.099 3.301 RESID 24 (D): CA 56.700 56.700 52.440 4.260 RESID 24 (D): CB 40.200 40.200 43.655 -3.455 RESID 24 (D): H 8.900 8.900 8.871 0.029 RESID 25 (N): N 117.200 117.200 120.537 -3.337 RESID 25 (N): HA 4.200 4.200 4.925 -0.725 RESID 25 (N): C 176.400 176.400 174.686 1.714 RESID 25 (N): CA 56.000 56.000 52.057 3.943 RESID 25 (N): CB 39.000 39.000 38.639 0.361 RESID 26 (K): N 112.800 112.800 119.573 -6.773 RESID 26 (K): HA 4.000 4.000 4.756 -0.756 RESID 26 (K): C 175.500 175.500 175.264 0.236 RESID 26 (K): CA 56.300 56.300 54.117 2.183 RESID 26 (K): CB 33.000 33.000 34.999 -1.999 RESID 26 (K): H 7.730 7.730 8.851 -1.121 RESID 27 (V): N 114.500 114.500 116.558 -2.058 RESID 27 (V): HA 4.040 4.040 4.343 -0.303 RESID 27 (V): C 177.900 177.900 175.881 2.019 RESID 27 (V): CA 63.700 63.700 61.082 2.618 RESID 27 (V): H 7.680 7.680 8.273 -0.593 RESID 28 (T): N 110.000 110.000 115.164 -5.164 RESID 28 (T): HA 3.710 3.710 3.962 -0.252 RESID 28 (T): C 175.800 175.800 175.292 0.508 RESID 28 (T): CA 65.200 65.200 64.966 0.234 RESID 28 (T): CB 68.100 68.100 68.143 -0.043 RESID 28 (T): H 7.010 7.010 8.594 -1.584 RESID 29 (S): N 113.600 113.600 112.986 0.614 RESID 29 (S): HA 4.480 4.480 4.387 0.093 RESID 29 (S): C 174.200 174.200 175.261 -1.061 RESID 29 (S): CA 58.500 58.500 60.259 -1.759 RESID 29 (S): CB 63.300 63.300 63.312 -0.012 RESID 29 (S): H 8.350 8.350 8.180 0.170 RESID 30 (C): N 120.000 120.000 118.764 1.236 RESID 30 (C): HA 4.120 4.120 4.599 -0.479 RESID 30 (C): C 174.200 174.200 175.464 -1.264 RESID 30 (C): CA 69.700 69.700 57.822 11.878 RESID 30 (C): CB 27.800 27.800 27.238 0.561 RESID 30 (C): H 6.810 6.810 7.774 -0.964 RESID 31 (N): N 124.300 124.300 121.431 2.869 RESID 31 (N): HA 5.110 5.110 4.301 0.809 RESID 31 (N): C 174.900 174.900 175.951 -1.051 RESID 31 (N): CA 52.400 52.400 57.113 -4.713 RESID 31 (N): CB 38.500 38.500 38.274 0.226 RESID 31 (N): H 8.760 8.760 7.895 0.865 RESID 32 (D): N 119.000 119.000 116.949 2.051 RESID 32 (D): HA 4.560 4.560 3.796 0.764 RESID 32 (D): C 176.600 176.600 178.710 -2.110 RESID 32 (D): CA 53.500 53.500 56.746 -3.247 RESID 32 (D): CB 42.000 42.000 39.557 2.443 RESID 32 (D): H 7.720 7.720 8.739 -1.019 RESID 33 (N): N 115.400 115.400 117.310 -1.910 RESID 33 (N): HA 4.170 4.170 4.333 -0.163 RESID 33 (N): C 173.700 173.700 176.182 -2.482 RESID 33 (N): CA 54.300 54.300 55.883 -1.583 RESID 33 (N): CB 37.800 37.800 38.611 -0.812 RESID 33 (N): H 9.750 9.750 8.344 1.406 RESID 34 (I): N 120.700 120.700 114.644 6.056 RESID 34 (I): HA 4.020 4.020 4.236 -0.216 RESID 34 (I): C 175.500 175.500 177.769 -2.269 RESID 34 (I): CA 59.400 59.400 62.346 -2.946 RESID 34 (I): CB 37.500 37.500 39.208 -1.708 RESID 34 (I): H 7.850 7.850 7.494 0.356 RESID 35 (L): N 128.400 128.400 122.443 5.957 RESID 35 (L): HA 4.670 4.670 4.103 0.567 RESID 35 (L): C 173.700 173.700 178.029 -4.329 RESID 35 (L): CA 54.900 54.900 58.780 -3.880 RESID 35 (L): CB 42.400 42.400 41.462 0.938 RESID 35 (L): H 8.100 8.100 8.220 -0.120 RESID 36 (I): N 128.800 128.800 119.946 8.854 RESID 36 (I): HA 5.050 5.050 3.795 1.255 RESID 36 (I): C 175.800 175.800 177.644 -1.844 RESID 36 (I): CA 59.800 59.800 64.584 -4.784 RESID 36 (I): CB 39.900 39.900 37.270 2.630 RESID 36 (I): H 9.320 9.320 7.539 1.781 RESID 37 (L): N 129.600 129.600 119.982 9.618 RESID 37 (L): HA 5.270 5.270 4.268 1.002 RESID 37 (L): C 175.500 175.500 176.527 -1.027 RESID 37 (L): CA 54.000 54.000 54.909 -0.909 RESID 37 (L): CB 44.800 44.800 42.340 2.460 RESID 37 (L): H 9.400 9.400 7.793 1.607 RESID 38 (V): N 120.100 120.100 123.023 -2.923 RESID 38 (V): HA 4.590 4.590 3.883 0.707 RESID 38 (V): C 174.000 174.000 175.254 -1.254 RESID 38 (V): CA 61.100 61.100 64.098 -2.998 RESID 38 (V): CB 33.500 33.500 31.750 1.750 RESID 38 (V): H 9.440 9.440 7.535 1.905 RESID 39 (D): N 125.600 125.600 127.014 -1.414 RESID 39 (D): HA 5.170 5.170 4.801 0.369 RESID 39 (D): CA 51.900 51.900 54.000 -2.100 RESID 39 (D): CB 38.800 38.800 41.036 -2.236 RESID 39 (D): H 9.240 9.240 8.588 0.652 RESID 40 (F): N 119.600 119.600 119.007 0.593 RESID 40 (F): H 8.860 8.860 8.019 0.841 RESID 53 (P): HA 4.410 4.410 4.466 -0.056 RESID 53 (P): CA 65.500 65.500 62.085 3.415 RESID 53 (P): CB 30.800 30.800 35.109 -4.309 RESID 54 (Q): N 115.300 115.300 122.754 -7.454 RESID 54 (Q): HA 4.200 4.200 4.218 -0.018 RESID 54 (Q): C 179.400 179.400 174.789 4.611 RESID 54 (Q): CA 58.000 58.000 56.952 1.048 RESID 54 (Q): H 7.080 7.080 8.603 -1.523 RESID 55 (L): HA 3.990 3.990 4.437 -0.447 RESID 55 (L): C 178.700 178.700 175.189 3.511 RESID 55 (L): CA 57.300 57.300 54.658 2.642 RESID 55 (L): CB 41.300 41.300 40.537 0.763 RESID 56 (E): N 118.900 118.900 123.110 -4.210 RESID 56 (E): HA 3.840 3.840 4.519 -0.679 RESID 56 (E): C 179.100 179.100 175.455 3.645 RESID 56 (E): CA 59.500 59.500 55.789 3.711 RESID 56 (E): CB 29.000 29.000 33.385 -4.385 RESID 56 (E): H 8.150 8.150 8.257 -0.107 RESID 57 (K): N 117.000 117.000 123.795 -6.795 RESID 57 (K): HA 4.070 4.070 4.494 -0.424 RESID 57 (K): C 179.800 179.800 175.274 4.526 RESID 57 (K): CA 59.000 59.000 55.080 3.920 RESID 57 (K): CB 31.900 31.900 32.131 -0.231 RESID 57 (K): H 7.160 7.160 8.421 -1.261 RESID 58 (L): N 119.900 119.900 123.741 -3.841 RESID 58 (L): HA 4.200 4.200 4.215 -0.015 RESID 58 (L): C 178.700 178.700 176.350 2.350 RESID 58 (L): CA 57.700 57.700 55.539 2.161 RESID 58 (L): CB 41.700 41.700 42.137 -0.437 RESID 58 (L): H 7.650 7.650 8.135 -0.485 RESID 59 (A): N 120.700 120.700 128.782 -8.082 RESID 59 (A): HA 3.860 3.860 4.531 -0.671 RESID 59 (A): C 180.000 180.000 176.566 3.434 RESID 59 (A): CA 54.600 54.600 52.305 2.295 RESID 59 (A): CB 18.000 18.000 20.377 -2.377 RESID 59 (A): H 8.440 8.440 8.160 0.280 RESID 60 (Q): N 113.100 113.100 125.326 -12.226 RESID 60 (Q): HA 4.060 4.060 4.789 -0.729 RESID 60 (Q): C 177.800 177.800 174.717 3.083 RESID 60 (Q): CA 57.500 57.500 52.189 5.311 RESID 60 (Q): CB 28.800 28.800 27.914 0.886 RESID 60 (Q): H 7.340 7.340 8.554 -1.214 RESID 61 (Q): HA 4.030 4.030 4.339 -0.309 RESID 61 (Q): C 177.300 177.300 176.669 0.631 RESID 61 (Q): CA 57.800 57.800 57.024 0.776 RESID 61 (Q): CB 29.000 29.000 29.090 -0.090 RESID 62 (Y): N 117.300 117.300 118.893 -1.593 RESID 62 (Y): HA 4.980 4.980 4.236 0.744 RESID 62 (Y): C 175.800 175.800 178.244 -2.444 RESID 62 (Y): CA 57.100 57.100 61.342 -4.242 RESID 62 (Y): CB 37.900 37.900 37.553 0.346 RESID 62 (Y): H 7.950 7.950 8.532 -0.582 RESID 63 (T): N 111.900 111.900 112.490 -0.590 RESID 63 (T): HA 4.190 4.190 4.075 0.115 RESID 63 (T): C 175.700 175.700 176.919 -1.219 RESID 63 (T): CA 64.600 64.600 65.111 -0.511 RESID 63 (T): CB 69.200 69.200 68.125 1.075 RESID 63 (T): H 7.110 7.110 7.611 -0.501 RESID 64 (E): N 117.500 117.500 118.761 -1.261 RESID 64 (E): HA 4.300 4.300 3.992 0.308 RESID 64 (E): C 177.400 177.400 179.054 -1.654 RESID 64 (E): CA 58.000 58.000 59.447 -1.447 RESID 64 (E): CB 30.100 30.100 29.239 0.861 RESID 64 (E): H 8.610 8.610 8.132 0.478 RESID 65 (N): N 113.300 113.300 118.682 -5.382 RESID 65 (N): HA 4.990 4.990 4.461 0.529 RESID 65 (N): C 173.600 173.600 178.338 -4.738 RESID 65 (N): CA 54.000 54.000 56.334 -2.334 RESID 65 (N): CB 41.100 41.100 38.431 2.669 RESID 65 (N): H 8.050 8.050 8.392 -0.342 RESID 66 (V): N 119.200 119.200 117.607 1.593 RESID 66 (V): HA 5.540 5.540 3.971 1.569 RESID 66 (V): C 174.900 174.900 177.914 -3.014 RESID 66 (V): CA 59.900 59.900 64.116 -4.216 RESID 66 (V): CB 35.700 35.700 30.995 4.705 RESID 66 (V): H 7.890 7.890 8.047 -0.157 RESID 67 (K): N 127.600 127.600 119.814 7.786 RESID 67 (K): HA 4.560 4.560 3.908 0.652 RESID 67 (K): C 173.600 173.600 178.485 -4.885 RESID 67 (K): CA 54.100 54.100 59.467 -5.367 RESID 67 (K): CB 36.200 36.200 31.724 4.476 RESID 67 (K): H 8.700 8.700 8.180 0.520 RESID 68 (I): N 123.200 123.200 116.602 6.598 RESID 68 (I): HA 4.580 4.580 3.851 0.729 RESID 68 (I): C 173.900 173.900 179.058 -5.158 RESID 68 (I): CA 60.500 60.500 63.671 -3.171 RESID 68 (I): CB 38.500 38.500 37.962 0.538 RESID 68 (I): H 8.770 8.770 7.620 1.150 RESID 69 (Y): N 124.400 124.400 118.664 5.736 RESID 69 (Y): HA 5.660 5.660 4.253 1.407 RESID 69 (Y): CA 55.600 55.600 60.288 -4.688 RESID 69 (Y): CB 43.400 43.400 38.614 4.786 RESID 69 (Y): H 9.060 9.060 7.534 1.526 RESID 73 (I): C 177.400 177.400 173.777 3.623 RESID 73 (I): CA 62.600 62.600 61.136 1.464 RESID 74 (E): N 121.800 121.800 119.293 2.507 RESID 74 (E): HA 4.280 4.280 4.955 -0.675 RESID 74 (E): C 177.800 177.800 174.845 2.955 RESID 74 (E): CA 58.900 58.900 54.825 4.074 RESID 74 (E): CB 29.700 29.700 32.901 -3.201 RESID 74 (E): H 8.560 8.560 7.851 0.709 RESID 75 (D): N 114.200 114.200 124.165 -9.965 RESID 75 (D): C 175.800 175.800 174.132 1.668 RESID 75 (D): CA 54.000 54.000 51.349 2.651 RESID 75 (D): CB 42.800 42.800 45.379 -2.579 RESID 75 (D): H 6.840 6.840 8.912 -2.072 RESID 76 (N): N 118.400 118.400 117.734 0.666 RESID 76 (N): HA 5.020 5.020 5.368 -0.348 RESID 76 (N): C 174.000 174.000 173.332 0.668 RESID 76 (N): CA 53.700 53.700 52.218 1.482 RESID 76 (N): CB 41.600 41.600 42.468 -0.868 RESID 76 (N): H 7.600 7.600 8.234 -0.634 RESID 77 (Q): N 122.000 122.000 123.061 -1.061 RESID 77 (Q): HA 4.740 4.740 5.224 -0.484 RESID 77 (Q): C 177.800 177.800 174.552 3.248 RESID 77 (Q): CA 56.400 56.400 53.604 2.796 RESID 77 (Q): CB 30.600 30.600 33.398 -2.798 RESID 77 (Q): H 9.040 9.040 8.903 0.137 RESID 78 (D): N 125.900 125.900 117.913 7.987 RESID 78 (D): HA 4.410 4.410 5.769 -1.359 RESID 78 (D): C 178.900 178.900 174.943 3.957 RESID 78 (D): CA 58.700 58.700 51.571 7.129 RESID 78 (D): CB 40.000 40.000 45.303 -5.303 RESID 78 (D): H 10.210 10.210 8.691 1.519 RESID 79 (V): N 123.800 123.800 118.623 5.177 RESID 79 (V): HA 3.490 3.490 4.798 -1.308 RESID 79 (V): C 178.400 178.400 175.018 3.382 RESID 79 (V): CA 66.500 66.500 61.221 5.279 RESID 79 (V): CB 30.500 30.500 34.792 -4.292 RESID 79 (V): H 8.130 8.130 8.574 -0.444 RESID 80 (A): N 121.800 121.800 126.970 -5.170 RESID 80 (A): HA 3.510 3.510 4.297 -0.787 RESID 80 (A): C 179.600 179.600 177.744 1.856 RESID 80 (A): CA 54.900 54.900 53.509 1.391 RESID 80 (A): CB 17.300 17.300 19.374 -2.074 RESID 80 (A): H 9.250 9.250 8.034 1.216 RESID 81 (T): N 113.200 113.200 115.373 -2.173 RESID 81 (T): HA 3.960 3.960 4.216 -0.256 RESID 81 (T): C 177.700 177.700 174.435 3.265 RESID 81 (T): CA 66.400 66.400 61.432 4.968 RESID 81 (T): CB 68.500 68.500 66.594 1.907 RESID 81 (T): H 7.990 7.990 8.122 -0.132 RESID 82 (Q): N 123.800 123.800 125.961 -2.161 RESID 82 (Q): HA 3.850 3.850 3.612 0.238 RESID 82 (Q): C 177.900 177.900 175.200 2.700 RESID 82 (Q): CA 58.900 58.900 56.962 1.938 RESID 82 (Q): CB 28.000 28.000 28.801 -0.801 RESID 82 (Q): H 8.170 8.170 8.505 -0.335 RESID 83 (Y): N 112.900 112.900 119.004 -6.104 RESID 83 (Y): HA 4.430 4.430 4.363 0.067 RESID 83 (Y): C 175.300 175.300 174.855 0.445 RESID 83 (Y): CA 59.000 59.000 59.065 -0.065 RESID 83 (Y): CB 38.500 38.500 38.505 -0.005 RESID 83 (Y): H 7.780 7.780 8.018 -0.238 RESID 84 (G): N 110.200 110.200 105.747 4.453 RESID 84 (G): C 175.300 175.300 172.694 2.606 RESID 84 (G): CA 47.100 47.100 44.736 2.364 RESID 84 (G): H 7.670 7.670 7.343 0.327 RESID 85 (V): N 121.300 121.300 125.678 -4.378 RESID 85 (V): HA 3.870 3.870 4.226 -0.356 RESID 85 (V): CA 63.000 63.000 61.571 1.429 RESID 85 (V): CB 30.500 30.500 33.176 -2.676 RESID 85 (V): H 8.500 8.500 8.370 0.130 RESID 90 (T): HA 5.170 5.170 3.985 1.185 RESID 90 (T): C 172.300 172.300 176.765 -4.465 RESID 90 (T): CA 63.500 63.500 64.500 -1.000 RESID 90 (T): CB 73.300 73.300 68.162 5.138 RESID 91 (I): N 126.600 126.600 117.174 9.426 RESID 91 (I): HA 5.590 5.590 4.194 1.396 RESID 91 (I): C 175.900 175.900 176.595 -0.695 RESID 91 (I): CA 58.400 58.400 61.465 -3.065 RESID 91 (I): CB 40.000 40.000 38.084 1.916 RESID 91 (I): H 9.340 9.340 7.765 1.575 RESID 92 (L): N 125.700 125.700 118.472 7.228 RESID 92 (L): HA 5.120 5.120 4.189 0.931 RESID 92 (L): C 176.100 176.100 175.943 0.157 RESID 92 (L): CA 53.100 53.100 55.021 -1.921 RESID 92 (L): H 9.120 9.120 7.324 1.796 RESID 93 (M): N 117.700 117.700 119.650 -1.950 RESID 93 (M): HA 5.860 5.860 4.787 1.073 RESID 93 (M): C 174.400 174.400 176.297 -1.897 RESID 93 (M): CA 54.400 54.400 54.537 -0.137 RESID 93 (M): CB 34.100 34.100 34.007 0.093 RESID 93 (M): H 8.080 8.080 8.492 -0.412 RESID 94 (F): N 123.300 123.300 125.941 -2.641 RESID 94 (F): HA 5.570 5.570 4.482 1.088 RESID 94 (F): C 174.800 174.800 176.595 -1.795 RESID 94 (F): CA 55.900 55.900 59.273 -3.373 RESID 94 (F): CB 44.800 44.800 39.577 5.223 RESID 94 (F): H 9.990 9.990 8.696 1.294 RESID 95 (K): N 117.100 117.100 122.469 -5.369 RESID 95 (K): C 176.500 176.500 175.036 1.464 RESID 95 (K): CA 57.500 57.500 56.279 1.220 RESID 95 (K): CB 37.200 37.200 30.003 7.197 RESID 95 (K): H 8.630 8.630 8.697 -0.067 RESID 96 (N): N 130.400 130.400 116.124 14.276 RESID 96 (N): HA 4.820 4.820 5.314 -0.494 RESID 96 (N): C 175.900 175.900 172.851 3.049 RESID 96 (N): CA 54.500 54.500 49.170 5.330 RESID 96 (N): CB 36.900 36.900 39.642 -2.742 RESID 96 (N): H 10.190 10.190 8.054 2.136 RESID 97 (G): C 173.700 173.700 173.657 0.043 RESID 97 (G): CA 46.000 46.000 45.115 0.885 RESID 98 (K): N 120.300 120.300 122.799 -2.499 RESID 98 (K): HA 4.740 4.740 4.508 0.232 RESID 98 (K): C 175.500 175.500 174.694 0.806 RESID 98 (K): CA 54.700 54.700 55.710 -1.010 RESID 98 (K): CB 34.200 34.200 36.774 -2.574 RESID 98 (K): H 7.840 7.840 8.136 -0.296 RESID 99 (K): N 124.900 124.900 123.087 1.813 RESID 99 (K): HA 3.610 3.610 4.828 -1.218 RESID 99 (K): C 176.300 176.300 174.751 1.549 RESID 99 (K): CA 56.600 56.600 54.663 1.937 RESID 99 (K): CB 31.500 31.500 34.868 -3.368 RESID 99 (K): H 8.880 8.880 8.838 0.042 RESID 100 (L): N 128.800 128.800 126.093 2.707 RESID 100 (L): HA 4.440 4.440 4.506 -0.066 RESID 100 (L): C 177.400 177.400 175.603 1.797 RESID 100 (L): CA 55.300 55.300 53.714 1.586 RESID 100 (L): CB 44.100 44.100 43.733 0.367 RESID 100 (L): H 9.320 9.320 8.530 0.790 RESID 101 (S): N 109.000 109.000 118.207 -9.207 RESID 101 (S): HA 4.550 4.550 5.034 -0.484 RESID 101 (S): C 172.400 172.400 173.467 -1.067 RESID 101 (S): CA 57.200 57.200 58.257 -1.057 RESID 101 (S): CB 64.400 64.400 63.937 0.463 RESID 101 (S): H 7.260 7.260 8.618 -1.358 RESID 102 (Q): N 119.900 119.900 123.876 -3.976 RESID 102 (Q): HA 5.220 5.220 5.479 -0.259 RESID 102 (Q): C 173.800 173.800 174.757 -0.957 RESID 102 (Q): CA 54.400 54.400 53.734 0.666 RESID 102 (Q): CB 31.800 31.800 33.144 -1.344 RESID 102 (Q): H 8.230 8.230 9.083 -0.853 RESID 103 (V): N 123.800 123.800 120.477 3.323 RESID 103 (V): HA 4.330 4.330 4.376 -0.046 RESID 103 (V): C 174.600 174.600 175.166 -0.566 RESID 103 (V): CA 61.700 61.700 62.530 -0.830 RESID 103 (V): CB 34.600 34.600 35.243 -0.643 RESID 103 (V): H 9.310 9.310 9.169 0.141 RESID 104 (I): N 129.400 129.400 127.260 2.140 RESID 104 (I): C 176.400 176.400 175.580 0.820 RESID 104 (I): CA 61.500 61.500 62.698 -1.198 RESID 104 (I): CB 38.700 38.700 37.209 1.491 RESID 104 (I): H 8.970 8.970 9.039 -0.069 RESID 105 (G): N 115.400 115.400 103.575 11.825 RESID 105 (G): C 172.700 172.700 174.036 -1.336 RESID 105 (G): CA 43.700 43.700 45.409 -1.709 RESID 105 (G): H 8.500 8.500 8.642 -0.142 RESID 106 (A): N 120.200 120.200 121.071 -0.871 RESID 106 (A): HA 4.380 4.380 4.654 -0.274 RESID 106 (A): C 176.300 176.300 175.889 0.411 RESID 106 (A): CA 50.500 50.500 50.355 0.145 RESID 106 (A): CB 18.400 18.400 23.086 -4.686 RESID 106 (A): H 8.360 8.360 7.774 0.586 RESID 107 (D): N 121.100 121.100 122.700 -1.600 RESID 107 (D): HA 4.770 4.770 5.330 -0.560 RESID 107 (D): C 176.600 176.600 175.571 1.029 RESID 107 (D): CA 52.600 52.600 54.233 -1.633 RESID 107 (D): CB 40.600 40.600 41.636 -1.036 RESID 107 (D): H 7.610 7.610 8.712 -1.102 RESID 108 (I): N 125.700 125.700 120.457 5.243 RESID 108 (I): HA 4.010 4.010 4.409 -0.399 RESID 108 (I): C 176.400 176.400 175.474 0.926 RESID 108 (I): CA 60.700 60.700 60.235 0.465 RESID 108 (I): CB 38.300 38.300 37.870 0.430 RESID 108 (I): H 8.550 8.550 8.408 0.142 RESID 109 (S): N 117.700 117.700 110.105 7.595 RESID 109 (S): HA 4.180 4.180 4.473 -0.293 RESID 109 (S): C 177.300 177.300 171.909 5.391 RESID 109 (S): CA 61.700 61.700 58.740 2.960 RESID 109 (S): CB 62.100 62.100 65.411 -3.311 RESID 109 (S): H 8.330 8.330 7.378 0.952 RESID 110 (K): N 123.200 123.200 120.652 2.548 RESID 110 (K): HA 4.220 4.220 4.816 -0.596 RESID 110 (K): CA 58.100 58.100 55.518 2.582 RESID 110 (K): CB 32.300 32.300 34.180 -1.880 RESID 110 (K): H 7.480 7.480 8.659 -1.179 RESID 111 (I): N 119.300 119.300 125.199 -5.899 RESID 111 (I): HA 4.030 4.030 4.229 -0.199 RESID 111 (I): C 177.200 177.200 174.869 2.331 RESID 111 (I): CA 61.100 61.100 60.544 0.556 RESID 111 (I): CB 37.800 37.800 39.906 -2.106 RESID 111 (I): H 7.640 7.640 8.010 -0.370 RESID 112 (I): N 118.700 118.700 126.583 -7.883 RESID 112 (I): HA 3.430 3.430 4.317 -0.887 RESID 112 (I): C 177.700 177.700 176.192 1.508 RESID 112 (I): CA 66.100 66.100 60.779 5.321 RESID 112 (I): CB 38.500 38.500 38.332 0.168 RESID 112 (I): H 8.410 8.410 8.440 -0.030 RESID 113 (S): N 113.800 113.800 123.497 -9.697 RESID 113 (S): HA 4.200 4.200 4.310 -0.110 RESID 113 (S): C 177.200 177.200 172.623 4.577 RESID 113 (S): CA 62.000 62.000 57.677 4.323 RESID 113 (S): H 7.920 7.920 8.695 -0.775 RESID 114 (E): N 119.400 119.400 121.390 -1.990 RESID 114 (E): HA 4.150 4.150 4.638 -0.488 RESID 114 (E): C 179.900 179.900 174.553 5.347 RESID 114 (E): CA 58.500 58.500 56.585 1.915 RESID 114 (E): CB 27.300 27.300 31.174 -3.873 RESID 114 (E): H 8.010 8.010 8.457 -0.447 RESID 115 (I): N 121.700 121.700 124.816 -3.116 RESID 115 (I): HA 3.380 3.380 4.208 -0.828 RESID 115 (I): C 178.100 178.100 174.993 3.107 RESID 115 (I): CA 66.000 66.000 61.435 4.565 RESID 115 (I): CB 37.700 37.700 39.090 -1.390 RESID 115 (I): H 8.370 8.370 7.984 0.386 RESID 116 (N): N 116.100 116.100 123.413 -7.313 RESID 116 (N): HA 4.330 4.330 4.363 -0.033 RESID 116 (N): C 177.900 177.900 176.051 1.849 RESID 116 (N): CA 55.900 55.900 54.881 1.019 RESID 116 (N): CB 37.600 37.600 39.016 -1.416 RESID 116 (N): H 8.230 8.230 8.643 -0.413 RESID 117 (N): N 115.400 115.400 117.224 -1.824 RESID 117 (N): HA 4.630 4.630 4.413 0.217 RESID 117 (N): C 176.200 176.200 177.262 -1.062 RESID 117 (N): CA 54.300 54.300 56.044 -1.744 RESID 117 (N): CB 39.100 39.100 38.082 1.018 RESID 117 (N): H 7.930 7.930 8.248 -0.318 RESID 118 (N): N 115.400 115.400 121.029 -5.629 RESID 118 (N): HA 5.010 5.010 4.599 0.411 RESID 118 (N): C 174.400 174.400 177.033 -2.633 RESID 118 (N): CA 54.200 54.200 55.147 -0.947 RESID 118 (N): CB 42.200 42.200 38.264 3.936 RESID 118 (N): H 7.710 7.710 7.936 -0.226 RESID 119 (I): N 117.300 117.300 118.592 -1.292 RESID 119 (I): HA 4.320 4.320 3.718 0.602 RESID 119 (I): C 174.900 174.900 177.862 -2.962 RESID 119 (I): CA 62.200 62.200 64.614 -2.414 RESID 119 (I): CB 39.200 39.200 37.594 1.606 RESID 119 (I): H 7.520 7.520 8.046 -0.526 RESID 120 (N): N 124.900 124.900 114.133 10.767 RESID 120 (N): HA 4.510 4.510 4.545 -0.035 RESID 120 (N): CA 55.000 55.000 56.076 -1.076 RESID 120 (N): CB 40.200 40.200 37.983 2.217 RESID 120 (N): H 7.960 7.960 8.107 -0.147 N HA C CA CB H RESID 3 (T): 1.313 ----- 2.539 0.669 0.030 0.031 RESID 4 (L): -1.256 ----- 3.490 1.126 -1.112 0.047 RESID 5 (E): -1.255 ----- 1.037 0.829 -1.763 0.358 RESID 6 (A): -1.264 ----- 1.314 0.786 -2.163 -0.282 RESID 7 (Q): -3.623 ----- 1.777 0.842 -0.887 -0.038 RESID 8 (T): -1.557 ----- 1.200 0.394 -0.316 -0.360 RESID 9 (Q): 1.732 ----- 1.600 0.452 -3.708 -0.466 RESID 10 (G): 0.594 ----- ----- -0.736 ----- -0.591 RESID 11 (P): ----- -0.227 2.119 0.168 -0.761 ----- RESID 12 (G): 0.035 ----- ----- -0.069 ----- 0.254 RESID 13 (S): 0.561 0.414 1.808 -1.275 -0.361 -0.773 RESID 14 (M): 5.708 -0.145 ----- 0.290 0.300 1.122 RESID 15 (I): 3.754 -0.410 -0.003 -0.234 -1.783 0.693 RESID 16 (E): 10.412 0.118 -0.786 -0.556 1.238 -0.433 RESID 17 (Q): 5.487 0.729 1.910 -0.778 0.016 0.849 RESID 18 (I): -2.313 ----- 0.391 -1.562 ----- 0.525 RESID 19 (G): ----- ----- 0.699 -1.083 ----- ----- RESID 20 (D): 1.059 -0.151 4.302 3.831 ----- -0.347 RESID 21 (S): -9.618 -0.211 ----- 0.454 -1.273 0.132 RESID 22 (E): -0.677 0.234 -0.718 -0.546 1.038 -0.655 RESID 23 (F): -0.035 -0.836 1.897 5.021 1.062 -0.437 RESID 24 (D): -7.057 -0.350 3.301 4.260 -3.455 0.029 RESID 25 (N): -3.337 -0.725 1.714 3.943 0.361 ----- RESID 26 (K): -6.773 -0.756 0.236 2.183 -1.999 -1.121 RESID 27 (V): -2.058 -0.303 2.019 2.618 ----- -0.593 RESID 28 (T): -5.164 -0.252 0.508 0.234 -0.043 -1.584 RESID 29 (S): 0.614 0.093 -1.061 -1.759 -0.012 0.170 RESID 30 (C): 1.236 -0.479 -1.264 11.878 0.561 -0.964 RESID 31 (N): 2.869 0.809 -1.051 -4.713 0.226 0.865 RESID 32 (D): 2.051 0.764 -2.110 -3.247 2.443 -1.019 RESID 33 (N): -1.910 -0.163 -2.482 -1.583 -0.812 1.406 RESID 34 (I): 6.056 -0.216 -2.269 -2.946 -1.708 0.356 RESID 35 (L): 5.957 0.567 -4.329 -3.880 0.938 -0.120 RESID 36 (I): 8.854 1.255 -1.844 -4.784 2.630 1.781 RESID 37 (L): 9.618 1.002 -1.027 -0.909 2.460 1.607 RESID 38 (V): -2.923 0.707 -1.254 -2.998 1.750 1.905 RESID 39 (D): -1.414 0.369 ----- -2.100 -2.236 0.652 RESID 40 (F): 0.593 ----- ----- ----- ----- 0.841 RESID 53 (P): ----- -0.056 ----- 3.415 -4.309 ----- RESID 54 (Q): -7.454 -0.018 4.611 1.048 ----- -1.523 RESID 55 (L): ----- -0.447 3.511 2.642 0.763 ----- RESID 56 (E): -4.210 -0.679 3.645 3.711 -4.385 -0.107 RESID 57 (K): -6.795 -0.424 4.526 3.920 -0.231 -1.261 RESID 58 (L): -3.841 -0.015 2.350 2.161 -0.437 -0.485 RESID 59 (A): -8.082 -0.671 3.434 2.295 -2.377 0.280 RESID 60 (Q): -12.226 -0.729 3.083 5.311 0.886 -1.214 RESID 61 (Q): ----- -0.309 0.631 0.776 -0.090 ----- RESID 62 (Y): -1.593 0.744 -2.444 -4.242 0.346 -0.582 RESID 63 (T): -0.590 0.115 -1.219 -0.511 1.075 -0.501 RESID 64 (E): -1.261 0.308 -1.654 -1.447 0.861 0.478 RESID 65 (N): -5.382 0.529 -4.738 -2.334 2.669 -0.342 RESID 66 (V): 1.593 1.569 -3.014 -4.216 4.705 -0.157 RESID 67 (K): 7.786 0.652 -4.885 -5.367 4.476 0.520 RESID 68 (I): 6.598 0.729 -5.158 -3.171 0.538 1.150 RESID 69 (Y): 5.736 1.407 ----- -4.688 4.786 1.526 RESID 73 (I): ----- ----- 3.623 1.464 ----- ----- RESID 74 (E): 2.507 -0.675 2.955 4.074 -3.201 0.709 RESID 75 (D): -9.965 ----- 1.668 2.651 -2.579 -2.072 RESID 76 (N): 0.666 -0.348 0.668 1.482 -0.868 -0.634 RESID 77 (Q): -1.061 -0.484 3.248 2.796 -2.798 0.137 RESID 78 (D): 7.987 -1.359 3.957 7.129 -5.303 1.519 RESID 79 (V): 5.177 -1.308 3.382 5.279 -4.292 -0.444 RESID 80 (A): -5.170 -0.787 1.856 1.391 -2.074 1.216 RESID 81 (T): -2.173 -0.256 3.265 4.968 1.907 -0.132 RESID 82 (Q): -2.161 0.238 2.700 1.938 -0.801 -0.335 RESID 83 (Y): -6.104 0.067 0.445 -0.065 -0.005 -0.238 RESID 84 (G): 4.453 ----- 2.606 2.364 ----- 0.327 RESID 85 (V): -4.378 -0.356 ----- 1.429 -2.676 0.130 RESID 90 (T): ----- 1.185 -4.465 -1.000 5.138 ----- RESID 91 (I): 9.426 1.396 -0.695 -3.065 1.916 1.575 RESID 92 (L): 7.228 0.931 0.157 -1.921 ----- 1.796 RESID 93 (M): -1.950 1.073 -1.897 -0.137 0.093 -0.412 RESID 94 (F): -2.641 1.088 -1.795 -3.373 5.223 1.294 RESID 95 (K): -5.369 ----- 1.464 1.220 7.197 -0.067 RESID 96 (N): 14.276 -0.494 3.049 5.330 -2.742 2.136 RESID 97 (G): ----- ----- 0.043 0.885 ----- ----- RESID 98 (K): -2.499 0.232 0.806 -1.010 -2.574 -0.296 RESID 99 (K): 1.813 -1.218 1.549 1.937 -3.368 0.042 RESID 100 (L): 2.707 -0.066 1.797 1.586 0.367 0.790 RESID 101 (S): -9.207 -0.484 -1.067 -1.057 0.463 -1.358 RESID 102 (Q): -3.976 -0.259 -0.957 0.666 -1.344 -0.853 RESID 103 (V): 3.323 -0.046 -0.566 -0.830 -0.643 0.141 RESID 104 (I): 2.140 ----- 0.820 -1.198 1.491 -0.069 RESID 105 (G): 11.825 ----- -1.336 -1.709 ----- -0.142 RESID 106 (A): -0.871 -0.274 0.411 0.145 -4.686 0.586 RESID 107 (D): -1.600 -0.560 1.029 -1.633 -1.036 -1.102 RESID 108 (I): 5.243 -0.399 0.926 0.465 0.430 0.142 RESID 109 (S): 7.595 -0.293 5.391 2.960 -3.311 0.952 RESID 110 (K): 2.548 -0.596 ----- 2.582 -1.880 -1.179 RESID 111 (I): -5.899 -0.199 2.331 0.556 -2.106 -0.370 RESID 112 (I): -7.883 -0.887 1.508 5.321 0.168 -0.030 RESID 113 (S): -9.697 -0.110 4.577 4.323 ----- -0.775 RESID 114 (E): -1.990 -0.488 5.347 1.915 -3.873 -0.447 RESID 115 (I): -3.116 -0.828 3.107 4.565 -1.390 0.386 RESID 116 (N): -7.313 -0.033 1.849 1.019 -1.416 -0.413 RESID 117 (N): -1.824 0.217 -1.062 -1.744 1.018 -0.318 RESID 118 (N): -5.629 0.411 -2.633 -0.947 3.936 -0.226 RESID 119 (I): -1.292 0.602 -2.962 -2.414 1.606 -0.526 RESID 120 (N): 10.767 -0.035 ----- -1.076 2.217 -0.147 DATA CS_STAT_INFO N RMS: 5.434 ppm Count: 92 Average Difference: 0.205 +/- 5.460 ppm DATA CS_STAT_INFO HA RMS: 0.624 ppm Count: 92 Average Difference: 0.014 +/- 0.627 ppm DATA CS_STAT_INFO C RMS: 2.542 ppm Count: 89 Average Difference: -0.732 +/- 2.449 ppm DATA CS_STAT_INFO CA RMS: 2.937 ppm Count: 99 Average Difference: -0.541 +/- 2.902 ppm DATA CS_STAT_INFO CB RMS: 2.456 ppm Count: 85 Average Difference: 0.257 +/- 2.457 ppm DATA CS_STAT_INFO HN RMS: 0.851 ppm Count: 91 Average Difference: -0.034 +/- 0.855 ppm