For BMRB entry 18048: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 121.983 0.417 RESID 2 (E): HA 4.130 4.130 4.725 -0.595 RESID 2 (E): C 173.800 173.800 175.621 -1.821 RESID 2 (E): CA 54.100 54.100 56.303 -2.203 RESID 2 (E): CB 27.300 27.300 31.165 -3.865 RESID 2 (E): H 8.490 8.490 8.634 -0.144 RESID 3 (S): N 116.300 116.300 117.233 -0.933 RESID 3 (S): HA 4.240 4.240 4.871 -0.631 RESID 3 (S): C 171.500 171.500 174.496 -2.996 RESID 3 (S): CA 55.800 55.800 58.007 -2.207 RESID 3 (S): CB 60.900 60.900 64.129 -3.229 RESID 3 (S): H 8.210 8.210 8.455 -0.245 RESID 4 (F): N 121.700 121.700 121.484 0.216 RESID 4 (F): HA 4.480 4.480 4.638 -0.158 RESID 4 (F): C 172.800 172.800 174.906 -2.106 RESID 4 (F): CA 55.000 55.000 58.276 -3.276 RESID 4 (F): CB 36.500 36.500 39.823 -3.323 RESID 4 (F): H 8.040 8.040 8.196 -0.156 RESID 5 (K): N 122.600 122.600 119.835 2.765 RESID 5 (K): HA 4.120 4.120 3.678 0.442 RESID 5 (K): C 173.400 173.400 175.659 -2.259 RESID 5 (K): CA 53.400 53.400 56.762 -3.362 RESID 5 (K): CB 30.100 30.100 31.563 -1.463 RESID 5 (K): H 7.990 7.990 7.749 0.241 RESID 6 (K): N 122.800 122.800 118.273 4.527 RESID 6 (K): C 173.700 173.700 176.680 -2.980 RESID 6 (K): CA 53.700 53.700 57.559 -3.860 RESID 6 (K): H 8.160 8.160 6.995 1.165 RESID 7 (Q): N 120.800 120.800 116.887 3.913 RESID 7 (Q): HA 4.530 4.530 4.340 0.190 RESID 7 (Q): C 173.600 173.600 174.989 -1.389 RESID 7 (Q): CA 53.700 53.700 56.058 -2.358 RESID 7 (Q): CB 27.300 27.300 30.151 -2.850 RESID 7 (Q): H 8.240 8.240 7.406 0.834 RESID 8 (E): N 121.400 121.400 119.480 1.920 RESID 8 (E): HA 4.200 4.200 4.156 0.044 RESID 8 (E): C 173.100 173.100 175.671 -2.571 RESID 8 (E): CA 52.900 52.900 56.660 -3.760 RESID 8 (E): CB 27.600 27.600 28.053 -0.453 RESID 8 (E): H 8.270 8.270 8.667 -0.397 RESID 9 (K): N 123.000 123.000 115.775 7.225 RESID 9 (K): HA 4.240 4.240 4.015 0.225 RESID 9 (K): C 173.700 173.700 175.323 -1.623 RESID 9 (K): CA 53.500 53.500 57.230 -3.730 RESID 9 (K): CB 30.100 30.100 32.228 -2.128 RESID 9 (K): H 8.390 8.390 8.251 0.139 RESID 10 (T): N 117.900 117.900 114.458 3.442 RESID 10 (T): HA 4.450 4.450 4.680 -0.230 RESID 10 (T): C 170.000 170.000 173.178 -3.178 RESID 10 (T): CA 57.000 57.000 60.233 -3.233 RESID 10 (T): CB 66.800 66.800 69.082 -2.282 RESID 10 (T): H 8.140 8.140 8.195 -0.055 RESID 11 (P): HA 4.310 4.310 4.602 -0.292 RESID 11 (P): C 173.800 173.800 176.691 -2.891 RESID 11 (P): CA 60.400 60.400 63.355 -2.954 RESID 11 (P): CB 29.300 29.300 32.240 -2.940 RESID 12 (K): N 121.700 121.700 122.721 -1.021 RESID 12 (K): HA 4.210 4.210 4.322 -0.112 RESID 12 (K): CA 53.500 53.500 56.639 -3.139 RESID 12 (K): CB 30.200 30.200 33.325 -3.125 RESID 12 (K): H 8.380 8.380 8.615 -0.235 RESID 13 (T): N 115.600 115.600 118.147 -2.547 RESID 13 (T): HA 4.360 4.360 4.184 0.176 RESID 13 (T): C 169.800 169.800 172.606 -2.806 RESID 13 (T): CA 55.800 55.800 61.542 -5.742 RESID 13 (T): CB 67.800 67.800 69.184 -1.384 RESID 13 (T): H 7.940 7.940 8.296 -0.356 RESID 14 (P): HA 4.390 4.390 4.494 -0.104 RESID 14 (P): C 174.000 174.000 175.931 -1.931 RESID 14 (P): CA 60.300 60.300 63.238 -2.938 RESID 14 (P): CB 29.200 29.200 32.202 -3.002 RESID 15 (K): N 121.700 121.700 122.715 -1.015 RESID 15 (K): HA 4.210 4.210 4.529 -0.319 RESID 15 (K): CA 53.500 53.500 56.403 -2.903 RESID 15 (K): CB 30.300 30.300 35.844 -5.544 RESID 15 (K): H 8.360 8.360 8.226 0.134 RESID 16 (G): N 110.100 110.100 110.194 -0.094 RESID 16 (G): C 168.900 168.900 172.785 -3.885 RESID 16 (G): CA 41.700 41.700 44.724 -3.024 RESID 16 (G): H 8.220 8.220 8.302 -0.082 RESID 17 (P): HA 4.380 4.380 4.642 -0.262 RESID 17 (P): C 174.600 174.600 177.322 -2.722 RESID 17 (P): CA 60.500 60.500 62.219 -1.720 RESID 17 (P): CB 29.400 29.400 32.671 -3.271 RESID 18 (S): N 116.500 116.500 113.812 2.688 RESID 18 (S): HA 4.420 4.420 4.637 -0.217 RESID 18 (S): C 171.300 171.300 174.383 -3.083 RESID 18 (S): CA 55.900 55.900 59.714 -3.814 RESID 18 (S): CB 61.400 61.400 63.594 -2.194 RESID 18 (S): H 8.520 8.520 8.748 -0.228 RESID 19 (S): N 117.700 117.700 115.791 1.909 RESID 19 (S): HA 4.370 4.370 4.882 -0.512 RESID 19 (S): C 172.600 172.600 174.485 -1.885 RESID 19 (S): CA 55.500 55.500 56.617 -1.117 RESID 19 (S): CB 61.400 61.400 64.064 -2.664 RESID 19 (S): H 8.490 8.490 7.350 1.140 RESID 20 (V): N 120.500 120.500 122.225 -1.725 RESID 20 (V): HA 3.490 3.490 3.367 0.123 RESID 20 (V): C 174.300 174.300 177.148 -2.848 RESID 20 (V): CA 63.500 63.500 65.749 -2.249 RESID 20 (V): CB 28.900 28.900 31.644 -2.744 RESID 20 (V): H 8.310 8.310 8.583 -0.273 RESID 21 (E): N 118.700 118.700 119.914 -1.214 RESID 21 (E): HA 3.630 3.630 4.025 -0.395 RESID 21 (E): C 176.300 176.300 178.563 -2.263 RESID 21 (E): CA 56.900 56.900 59.407 -2.507 RESID 21 (E): CB 25.900 25.900 28.954 -3.054 RESID 21 (E): H 8.110 8.110 8.617 -0.507 RESID 22 (D): N 120.400 120.400 120.423 -0.023 RESID 22 (D): HA 4.260 4.260 4.383 -0.123 RESID 22 (D): C 175.600 175.600 178.113 -2.513 RESID 22 (D): CA 54.200 54.200 57.416 -3.216 RESID 22 (D): CB 37.900 37.900 40.888 -2.988 RESID 22 (D): H 7.810 7.810 8.101 -0.291 RESID 23 (I): N 120.900 120.900 120.726 0.174 RESID 23 (I): HA 3.100 3.100 3.544 -0.444 RESID 23 (I): C 175.100 175.100 177.965 -2.865 RESID 23 (I): CA 62.300 62.300 65.261 -2.961 RESID 23 (I): CB 34.300 34.300 37.713 -3.413 RESID 23 (I): H 7.670 7.670 7.215 0.455 RESID 24 (K): N 120.000 120.000 120.228 -0.228 RESID 24 (K): HA 3.090 3.090 3.882 -0.792 RESID 24 (K): C 175.400 175.400 178.457 -3.057 RESID 24 (K): CA 57.400 57.400 58.473 -1.073 RESID 24 (K): CB 29.600 29.600 31.649 -2.049 RESID 24 (K): H 8.060 8.060 7.971 0.089 RESID 25 (A): N 119.000 119.000 121.698 -2.698 RESID 25 (A): HA 4.030 4.030 4.077 -0.047 RESID 25 (A): C 178.700 178.700 180.058 -1.358 RESID 25 (A): CA 52.300 52.300 55.217 -2.917 RESID 25 (A): CB 14.700 14.700 18.288 -3.588 RESID 25 (A): H 7.410 7.410 7.931 -0.521 RESID 26 (K): N 120.100 120.100 118.501 1.599 RESID 26 (K): HA 4.050 4.050 4.176 -0.126 RESID 26 (K): C 177.600 177.600 179.021 -1.421 RESID 26 (K): CA 56.600 56.600 58.653 -2.053 RESID 26 (K): CB 29.600 29.600 31.973 -2.373 RESID 26 (K): H 7.760 7.760 8.427 -0.667 RESID 27 (M): N 120.900 120.900 120.616 0.284 RESID 27 (M): HA 4.220 4.220 4.276 -0.056 RESID 27 (M): C 175.900 175.900 178.652 -2.752 RESID 27 (M): CA 58.000 58.000 59.663 -1.663 RESID 27 (M): CB 30.600 30.600 32.645 -2.046 RESID 27 (M): H 8.620 8.620 8.622 -0.002 RESID 28 (Q): N 119.700 119.700 117.685 2.015 RESID 28 (Q): HA 4.040 4.040 4.008 0.032 RESID 28 (Q): C 175.500 175.500 178.427 -2.927 RESID 28 (Q): CA 56.700 56.700 58.301 -1.601 RESID 28 (Q): CB 25.700 25.700 27.555 -1.855 RESID 28 (Q): H 8.970 8.970 7.801 1.169 RESID 29 (A): N 120.900 120.900 123.303 -2.403 RESID 29 (A): HA 4.160 4.160 3.886 0.274 RESID 29 (A): C 177.500 177.500 179.659 -2.159 RESID 29 (A): CA 52.100 52.100 55.319 -3.219 RESID 29 (A): CB 14.800 14.800 18.157 -3.357 RESID 29 (A): H 7.940 7.940 8.276 -0.336 RESID 30 (S): N 112.900 112.900 115.304 -2.404 RESID 30 (S): HA 4.180 4.180 4.245 -0.065 RESID 30 (S): CA 58.900 58.900 62.159 -3.259 RESID 30 (S): CB 60.000 60.000 63.077 -3.077 RESID 30 (S): H 7.780 7.780 8.394 -0.614 RESID 31 (I): N 122.000 122.000 120.614 1.386 RESID 31 (I): HA 3.850 3.850 3.895 -0.045 RESID 31 (I): C 173.900 173.900 177.246 -3.346 RESID 31 (I): CA 61.500 61.500 63.304 -1.804 RESID 31 (I): CB 34.900 34.900 37.920 -3.020 RESID 31 (I): H 7.940 7.940 8.000 -0.060 RESID 32 (E): N 121.800 121.800 119.910 1.890 RESID 32 (E): HA 4.030 4.030 4.268 -0.238 RESID 32 (E): C 175.200 175.200 178.643 -3.443 RESID 32 (E): CA 56.300 56.300 58.656 -2.356 RESID 32 (E): CB 26.500 26.500 29.867 -3.367 RESID 32 (E): H 8.140 8.140 8.173 -0.033 RESID 33 (K): N 116.200 116.200 118.905 -2.705 RESID 33 (K): HA 4.380 4.380 4.261 0.119 RESID 33 (K): C 173.800 173.800 178.731 -4.931 RESID 33 (K): CA 52.900 52.900 58.177 -5.277 RESID 33 (K): CB 29.500 29.500 32.656 -3.156 RESID 33 (K): H 7.350 7.350 8.301 -0.951 RESID 34 (G): N 107.400 107.400 104.940 2.460 RESID 34 (G): C 172.400 172.400 175.050 -2.650 RESID 34 (G): CA 42.600 42.600 44.452 -1.852 RESID 34 (G): H 7.830 7.830 7.868 -0.038 RESID 35 (G): N 109.200 109.200 108.853 0.347 RESID 35 (G): C 169.500 169.500 174.177 -4.677 RESID 35 (G): CA 41.600 41.600 45.535 -3.935 RESID 35 (G): H 8.330 8.330 7.828 0.502 RESID 36 (S): N 112.700 112.700 115.588 -2.888 RESID 36 (S): HA 4.610 4.610 4.712 -0.102 RESID 36 (S): C 171.000 171.000 172.636 -1.636 RESID 36 (S): CA 54.000 54.000 57.716 -3.716 RESID 36 (S): CB 62.300 62.300 66.220 -3.920 RESID 36 (S): H 8.150 8.150 7.588 0.562 RESID 37 (L): N 122.700 122.700 122.298 0.402 RESID 37 (L): HA 4.160 4.160 4.675 -0.515 RESID 37 (L): C 173.600 173.600 174.727 -1.127 RESID 37 (L): CA 53.400 53.400 52.093 1.307 RESID 37 (L): CB 40.500 40.500 45.012 -4.512 RESID 37 (L): H 8.380 8.380 8.278 0.102 RESID 38 (P): HA 4.270 4.270 4.693 -0.423 RESID 38 (P): C 174.400 174.400 176.118 -1.718 RESID 38 (P): CA 61.400 61.400 62.880 -1.480 RESID 38 (P): CB 29.800 29.800 32.294 -2.494 RESID 39 (K): N 122.300 122.300 121.167 1.133 RESID 39 (K): HA 4.380 4.380 4.599 -0.219 RESID 39 (K): C 172.300 172.300 176.310 -4.010 RESID 39 (K): CA 53.700 53.700 56.467 -2.767 RESID 39 (K): CB 31.300 31.300 33.892 -2.592 RESID 39 (K): H 8.920 8.920 8.546 0.374 RESID 40 (V): N 118.500 118.500 122.283 -3.783 RESID 40 (V): HA 4.280 4.280 4.556 -0.276 RESID 40 (V): C 173.600 173.600 175.853 -2.253 RESID 40 (V): CA 58.100 58.100 60.408 -2.308 RESID 40 (V): CB 31.400 31.400 34.863 -3.463 RESID 40 (V): H 7.000 7.000 7.705 -0.705 RESID 41 (E): N 131.800 131.800 128.535 3.265 RESID 41 (E): HA 3.950 3.950 2.878 1.072 RESID 41 (E): C 174.700 174.700 177.121 -2.421 RESID 41 (E): CA 57.700 57.700 58.824 -1.124 RESID 41 (E): CB 27.100 27.100 28.663 -1.563 RESID 41 (E): H 8.820 8.820 8.877 -0.057 RESID 42 (A): N 117.700 117.700 121.629 -3.929 RESID 42 (A): HA 3.790 3.790 4.085 -0.295 RESID 42 (A): C 178.000 178.000 179.954 -1.954 RESID 42 (A): CA 52.900 52.900 54.644 -1.744 RESID 42 (A): CB 15.400 15.400 18.032 -2.631 RESID 42 (A): H 8.630 8.630 8.344 0.286 RESID 43 (K): N 113.500 113.500 119.902 -6.402 RESID 43 (K): HA 4.090 4.090 4.075 0.015 RESID 43 (K): C 176.600 176.600 178.836 -2.236 RESID 43 (K): CA 55.200 55.200 59.105 -3.905 RESID 43 (K): CB 30.000 30.000 32.383 -2.383 RESID 43 (K): H 6.530 6.530 7.591 -1.061 RESID 44 (F): N 123.600 123.600 121.709 1.891 RESID 44 (F): HA 3.940 3.940 4.217 -0.277 RESID 44 (F): C 173.300 173.300 177.291 -3.991 RESID 44 (F): CA 60.300 60.300 61.476 -1.176 RESID 44 (F): CB 36.700 36.700 39.194 -2.494 RESID 44 (F): H 8.610 8.610 8.242 0.368 RESID 45 (I): N 119.600 119.600 119.346 0.254 RESID 45 (I): HA 3.370 3.370 3.386 -0.016 RESID 45 (I): C 174.700 174.700 177.361 -2.661 RESID 45 (I): CA 63.500 63.500 65.633 -2.133 RESID 45 (I): CB 35.000 35.000 37.435 -2.435 RESID 45 (I): H 8.690 8.690 8.667 0.023 RESID 46 (N): N 115.900 115.900 118.768 -2.868 RESID 46 (N): HA 4.250 4.250 4.290 -0.040 RESID 46 (N): C 173.800 173.800 177.310 -3.510 RESID 46 (N): CA 53.800 53.800 56.364 -2.564 RESID 46 (N): CB 35.600 35.600 38.316 -2.716 RESID 46 (N): H 7.320 7.320 7.981 -0.661 RESID 47 (Y): N 120.900 120.900 120.801 0.099 RESID 47 (Y): HA 4.290 4.290 4.111 0.179 RESID 47 (Y): C 174.400 174.400 177.476 -3.076 RESID 47 (Y): CA 58.200 58.200 61.590 -3.390 RESID 47 (Y): CB 35.800 35.800 38.443 -2.643 RESID 47 (Y): H 7.840 7.840 8.165 -0.325 RESID 48 (V): N 117.800 117.800 119.832 -2.032 RESID 48 (V): HA 3.470 3.470 3.278 0.192 RESID 48 (V): C 176.300 176.300 177.803 -1.503 RESID 48 (V): CA 63.800 63.800 66.789 -2.989 RESID 48 (V): CB 28.400 28.400 31.323 -2.923 RESID 48 (V): H 8.260 8.260 8.305 -0.045 RESID 49 (K): N 119.700 119.700 116.098 3.602 RESID 49 (K): HA 3.950 3.950 4.237 -0.287 RESID 49 (K): C 176.400 176.400 177.655 -1.255 RESID 49 (K): CA 57.600 57.600 58.426 -0.826 RESID 49 (K): CB 29.900 29.900 32.202 -2.302 RESID 49 (K): H 8.070 8.070 8.002 0.068 RESID 50 (N): N 115.600 115.600 117.094 -1.494 RESID 50 (N): HA 4.350 4.350 4.514 -0.164 RESID 50 (N): C 174.100 174.100 176.708 -2.608 RESID 50 (N): CA 53.000 53.000 55.378 -2.378 RESID 50 (N): CB 36.300 36.300 38.909 -2.609 RESID 50 (N): H 8.080 8.080 7.583 0.497 RESID 51 (C): N 115.800 115.800 117.582 -1.782 RESID 51 (C): C 172.800 172.800 173.593 -0.793 RESID 51 (C): CA 58.800 58.800 60.698 -1.898 RESID 51 (C): CB 24.200 24.200 28.789 -4.589 RESID 51 (C): H 8.480 8.480 7.740 0.740 RESID 52 (F): N 112.700 112.700 118.508 -5.808 RESID 52 (F): HA 4.620 4.620 4.695 -0.075 RESID 52 (F): C 171.900 171.900 174.569 -2.669 RESID 52 (F): CA 54.600 54.600 56.699 -2.099 RESID 52 (F): CB 36.900 36.900 42.057 -5.157 RESID 52 (F): H 7.230 7.230 7.725 -0.495 RESID 53 (R): N 114.500 114.500 123.083 -8.583 RESID 53 (R): C 172.000 172.000 174.962 -2.962 RESID 53 (R): CA 53.900 53.900 55.278 -1.378 RESID 53 (R): CB 23.500 23.500 27.755 -4.255 RESID 53 (R): H 7.200 7.200 7.204 -0.004 RESID 54 (M): N 116.800 116.800 120.216 -3.416 RESID 54 (M): HA 4.430 4.430 4.763 -0.333 RESID 54 (M): C 172.600 172.600 176.298 -3.698 RESID 54 (M): CA 52.800 52.800 55.834 -3.034 RESID 54 (M): CB 31.500 31.500 33.383 -1.883 RESID 54 (M): H 6.770 6.770 7.735 -0.965 RESID 55 (T): N 110.800 110.800 116.497 -5.697 RESID 55 (T): HA 4.280 4.280 4.570 -0.290 RESID 55 (T): C 171.800 171.800 174.013 -2.213 RESID 55 (T): CA 58.400 58.400 62.098 -3.698 RESID 55 (T): CB 67.400 67.400 69.825 -2.425 RESID 55 (T): H 8.480 8.480 8.644 -0.164 RESID 56 (D): N 123.800 123.800 124.229 -0.429 RESID 56 (D): HA 4.480 4.480 4.751 -0.271 RESID 56 (D): C 173.200 173.200 176.132 -2.932 RESID 56 (D): CA 51.600 51.600 54.411 -2.811 RESID 56 (D): CB 39.100 39.100 41.244 -2.144 RESID 56 (D): H 7.450 7.450 8.342 -0.892 RESID 57 (Q): N 126.600 126.600 124.299 2.301 RESID 57 (Q): HA 3.800 3.800 4.009 -0.209 RESID 57 (Q): C 175.400 175.400 177.169 -1.769 RESID 57 (Q): CA 56.600 56.600 59.184 -2.584 RESID 57 (Q): CB 25.600 25.600 28.816 -3.216 RESID 57 (Q): H 8.880 8.880 8.840 0.040 RESID 58 (E): N 119.400 119.400 118.958 0.442 RESID 58 (E): HA 3.980 3.980 4.117 -0.138 RESID 58 (E): C 175.900 175.900 178.050 -2.150 RESID 58 (E): CA 56.900 56.900 58.957 -2.057 RESID 58 (E): CB 26.300 26.300 28.602 -2.302 RESID 58 (E): H 8.220 8.220 8.777 -0.557 RESID 59 (A): N 123.300 123.300 122.271 1.029 RESID 59 (A): HA 4.100 4.100 4.237 -0.137 RESID 59 (A): C 177.400 177.400 179.888 -2.488 RESID 59 (A): CA 51.900 51.900 54.520 -2.620 RESID 59 (A): CB 15.900 15.900 18.471 -2.571 RESID 59 (A): H 7.710 7.710 7.590 0.120 RESID 60 (I): N 117.300 117.300 120.087 -2.787 RESID 60 (I): HA 3.500 3.500 3.685 -0.185 RESID 60 (I): C 175.100 175.100 178.169 -3.069 RESID 60 (I): CA 63.800 63.800 65.480 -1.679 RESID 60 (I): CB 34.800 34.800 38.102 -3.302 RESID 60 (I): H 8.130 8.130 8.355 -0.225 RESID 61 (Q): N 118.800 118.800 118.788 0.012 RESID 61 (Q): HA 4.180 4.180 4.236 -0.056 RESID 61 (Q): C 175.900 175.900 178.107 -2.207 RESID 61 (Q): CA 56.300 56.300 58.754 -2.454 RESID 61 (Q): CB 25.000 25.000 27.852 -2.852 RESID 61 (Q): H 8.000 8.000 8.514 -0.514 RESID 62 (D): N 121.000 121.000 121.449 -0.449 RESID 62 (D): HA 4.390 4.390 4.450 -0.060 RESID 62 (D): C 177.200 177.200 178.625 -1.425 RESID 62 (D): CA 55.000 55.000 57.441 -2.441 RESID 62 (D): CB 37.900 37.900 41.119 -3.219 RESID 62 (D): H 8.020 8.020 8.086 -0.066 RESID 63 (L): N 120.700 120.700 121.621 -0.921 RESID 63 (L): HA 4.200 4.200 4.530 -0.330 RESID 63 (L): C 175.600 175.600 178.230 -2.630 RESID 63 (L): CA 55.400 55.400 58.033 -2.633 RESID 63 (L): CB 39.400 39.400 41.782 -2.382 RESID 63 (L): H 8.220 8.220 8.264 -0.044 RESID 64 (W): N 122.400 122.400 121.309 1.091 RESID 64 (W): HA 4.030 4.030 4.031 -0.001 RESID 64 (W): C 173.500 173.500 177.986 -4.486 RESID 64 (W): CA 56.200 56.200 60.593 -4.393 RESID 64 (W): CB 26.800 26.800 29.698 -2.898 RESID 64 (W): H 8.890 8.890 8.983 -0.093 RESID 65 (Q): N 116.700 116.700 117.254 -0.554 RESID 65 (Q): HA 3.290 3.290 3.785 -0.495 RESID 65 (Q): C 176.200 176.200 178.221 -2.021 RESID 65 (Q): CA 55.900 55.900 58.995 -3.095 RESID 65 (Q): CB 24.700 24.700 27.899 -3.199 RESID 65 (Q): H 8.310 8.310 8.289 0.021 RESID 66 (W): N 119.500 119.500 121.193 -1.693 RESID 66 (W): HA 4.010 4.010 4.413 -0.403 RESID 66 (W): C 175.100 175.100 176.997 -1.897 RESID 66 (W): CA 58.100 58.100 60.020 -1.920 RESID 66 (W): CB 24.600 24.600 29.338 -4.738 RESID 66 (W): H 7.750 7.750 7.992 -0.242 RESID 67 (R): N 122.300 122.300 117.464 4.836 RESID 67 (R): HA 4.050 4.050 3.946 0.104 RESID 67 (R): C 177.800 177.800 177.877 -0.077 RESID 67 (R): CA 56.500 56.500 57.577 -1.077 RESID 67 (R): CB 25.300 25.300 30.100 -4.800 RESID 67 (R): H 8.640 8.640 8.077 0.563 RESID 68 (K): N 118.400 118.400 117.912 0.488 RESID 68 (K): HA 3.390 3.390 3.930 -0.540 RESID 68 (K): C 173.800 173.800 178.015 -4.215 RESID 68 (K): CA 55.500 55.500 57.851 -2.351 RESID 68 (K): CB 28.000 28.000 32.397 -4.397 RESID 68 (K): H 7.860 7.860 7.719 0.141 RESID 69 (S): N 114.500 114.500 115.937 -1.437 RESID 69 (S): HA 4.200 4.200 4.336 -0.136 RESID 69 (S): C 170.300 170.300 173.631 -3.331 RESID 69 (S): CA 55.700 55.700 59.053 -3.353 RESID 69 (S): CB 61.500 61.500 61.996 -0.496 RESID 69 (S): H 7.060 7.060 7.781 -0.721 N HA C CA CB H RESID 3 (S): -0.933 -0.631 -2.996 -2.207 -3.229 -0.245 RESID 4 (F): 0.216 -0.158 -2.106 -3.276 -3.323 -0.156 RESID 5 (K): 2.765 0.442 -2.259 -3.362 -1.463 0.241 RESID 6 (K): 4.527 ----- -2.980 -3.860 ----- 1.165 RESID 7 (Q): 3.913 0.190 -1.389 -2.358 -2.850 0.834 RESID 8 (E): 1.920 0.044 -2.571 -3.760 -0.453 -0.397 RESID 9 (K): 7.225 0.225 -1.623 -3.730 -2.128 0.139 RESID 10 (T): 3.442 -0.230 -3.178 -3.233 -2.282 -0.055 RESID 11 (P): ----- -0.292 -2.891 -2.954 -2.940 ----- RESID 12 (K): -1.021 -0.112 ----- -3.139 -3.125 -0.235 RESID 13 (T): -2.547 0.176 -2.806 -5.742 -1.384 -0.356 RESID 14 (P): ----- -0.104 -1.931 -2.938 -3.002 ----- RESID 15 (K): -1.015 -0.319 ----- -2.903 -5.544 0.134 RESID 16 (G): -0.094 ----- -3.885 -3.024 ----- -0.082 RESID 17 (P): ----- -0.262 -2.722 -1.720 -3.271 ----- RESID 18 (S): 2.688 -0.217 -3.083 -3.814 -2.194 -0.228 RESID 19 (S): 1.909 -0.512 -1.885 -1.117 -2.664 1.140 RESID 20 (V): -1.725 0.123 -2.848 -2.249 -2.744 -0.273 RESID 21 (E): -1.214 -0.395 -2.263 -2.507 -3.054 -0.507 RESID 22 (D): -0.023 -0.123 -2.513 -3.216 -2.988 -0.291 RESID 23 (I): 0.174 -0.444 -2.865 -2.961 -3.413 0.455 RESID 24 (K): -0.228 -0.792 -3.057 -1.073 -2.049 0.089 RESID 25 (A): -2.698 -0.047 -1.358 -2.917 -3.588 -0.521 RESID 26 (K): 1.599 -0.126 -1.421 -2.053 -2.373 -0.667 RESID 27 (M): 0.284 -0.056 -2.752 -1.663 -2.046 -0.002 RESID 28 (Q): 2.015 0.032 -2.927 -1.601 -1.855 1.169 RESID 29 (A): -2.403 0.274 -2.159 -3.219 -3.357 -0.336 RESID 30 (S): -2.404 -0.065 ----- -3.259 -3.077 -0.614 RESID 31 (I): 1.386 -0.045 -3.346 -1.804 -3.020 -0.060 RESID 32 (E): 1.890 -0.238 -3.443 -2.356 -3.367 -0.033 RESID 33 (K): -2.705 0.119 -4.931 -5.277 -3.156 -0.951 RESID 34 (G): 2.460 ----- -2.650 -1.852 ----- -0.038 RESID 35 (G): 0.347 ----- -4.677 -3.935 ----- 0.502 RESID 36 (S): -2.888 -0.102 -1.636 -3.716 -3.920 0.562 RESID 37 (L): 0.402 -0.515 -1.127 1.307 -4.512 0.102 RESID 38 (P): ----- -0.423 -1.718 -1.480 -2.494 ----- RESID 39 (K): 1.133 -0.219 -4.010 -2.767 -2.592 0.374 RESID 40 (V): -3.783 -0.276 -2.253 -2.308 -3.463 -0.705 RESID 41 (E): 3.265 1.072 -2.421 -1.124 -1.563 -0.057 RESID 42 (A): -3.929 -0.295 -1.954 -1.744 -2.631 0.286 RESID 43 (K): -6.402 0.015 -2.236 -3.905 -2.383 -1.061 RESID 44 (F): 1.891 -0.277 -3.991 -1.176 -2.494 0.368 RESID 45 (I): 0.254 -0.016 -2.661 -2.133 -2.435 0.023 RESID 46 (N): -2.868 -0.040 -3.510 -2.564 -2.716 -0.661 RESID 47 (Y): 0.099 0.179 -3.076 -3.390 -2.643 -0.325 RESID 48 (V): -2.032 0.192 -1.503 -2.989 -2.923 -0.045 RESID 49 (K): 3.602 -0.287 -1.255 -0.826 -2.302 0.068 RESID 50 (N): -1.494 -0.164 -2.608 -2.378 -2.609 0.497 RESID 51 (C): -1.782 ----- -0.793 -1.898 -4.589 0.740 RESID 52 (F): -5.808 -0.075 -2.669 -2.099 -5.157 -0.495 RESID 53 (R): -8.583 ----- -2.962 -1.378 -4.255 -0.004 RESID 54 (M): -3.416 -0.333 -3.698 -3.034 -1.883 -0.965 RESID 55 (T): -5.697 -0.290 -2.213 -3.698 -2.425 -0.164 RESID 56 (D): -0.429 -0.271 -2.932 -2.811 -2.144 -0.892 RESID 57 (Q): 2.301 -0.209 -1.769 -2.584 -3.216 0.040 RESID 58 (E): 0.442 -0.138 -2.150 -2.057 -2.302 -0.557 RESID 59 (A): 1.029 -0.137 -2.488 -2.620 -2.571 0.120 RESID 60 (I): -2.787 -0.185 -3.069 -1.679 -3.302 -0.225 RESID 61 (Q): 0.012 -0.056 -2.207 -2.454 -2.852 -0.514 RESID 62 (D): -0.449 -0.060 -1.425 -2.441 -3.219 -0.066 RESID 63 (L): -0.921 -0.330 -2.630 -2.633 -2.382 -0.044 RESID 64 (W): 1.091 -0.001 -4.486 -4.393 -2.898 -0.093 RESID 65 (Q): -0.554 -0.495 -2.021 -3.095 -3.199 0.021 RESID 66 (W): -1.693 -0.403 -1.897 -1.920 -4.738 -0.242 RESID 67 (R): 4.836 0.104 -0.077 -1.077 -4.800 0.563 RESID 68 (K): 0.488 -0.540 -4.215 -2.351 -4.397 0.141 RESID 69 (S): -1.437 -0.136 -3.331 -3.353 -0.496 -0.721 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 64 Average Difference: 0.249 +/- 2.816 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 65 Average Difference: 0.153 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 2.721 ppm Count: 65 Average Difference: 2.559 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 68 Average Difference: 2.589 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 3.067 ppm Count: 64 Average Difference: 2.911 +/- 0.972 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 64 Average Difference: 0.067 +/- 0.492 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 120.885 1.515 RESID 2 (E): HA 4.130 4.130 4.773 -0.643 RESID 2 (E): C 173.800 173.800 175.088 -1.288 RESID 2 (E): CA 54.100 54.100 56.187 -2.087 RESID 2 (E): CB 27.300 27.300 31.569 -4.269 RESID 2 (E): H 8.490 8.490 8.572 -0.082 RESID 3 (S): N 116.300 116.300 115.843 0.457 RESID 3 (S): HA 4.240 4.240 4.335 -0.095 RESID 3 (S): C 171.500 171.500 173.413 -1.913 RESID 3 (S): CA 55.800 55.800 58.170 -2.370 RESID 3 (S): CB 60.900 60.900 63.714 -2.814 RESID 3 (S): H 8.210 8.210 8.497 -0.287 RESID 4 (F): N 121.700 121.700 120.401 1.299 RESID 4 (F): HA 4.480 4.480 4.756 -0.276 RESID 4 (F): C 172.800 172.800 175.194 -2.394 RESID 4 (F): CA 55.000 55.000 57.597 -2.598 RESID 4 (F): CB 36.500 36.500 40.694 -4.194 RESID 4 (F): H 8.040 8.040 7.733 0.307 RESID 5 (K): N 122.600 122.600 122.487 0.113 RESID 5 (K): HA 4.120 4.120 4.399 -0.279 RESID 5 (K): C 173.400 173.400 176.321 -2.921 RESID 5 (K): CA 53.400 53.400 56.743 -3.343 RESID 5 (K): CB 30.100 30.100 33.681 -3.581 RESID 5 (K): H 7.990 7.990 8.697 -0.707 RESID 6 (K): N 122.800 122.800 118.661 4.139 RESID 6 (K): C 173.700 173.700 175.413 -1.713 RESID 6 (K): CA 53.700 53.700 56.115 -2.415 RESID 6 (K): H 8.160 8.160 7.717 0.443 RESID 7 (Q): N 120.800 120.800 120.010 0.790 RESID 7 (Q): HA 4.530 4.530 4.374 0.156 RESID 7 (Q): C 173.600 173.600 175.230 -1.630 RESID 7 (Q): CA 53.700 53.700 56.142 -2.442 RESID 7 (Q): CB 27.300 27.300 30.143 -2.843 RESID 7 (Q): H 8.240 8.240 8.562 -0.322 RESID 8 (E): N 121.400 121.400 118.886 2.514 RESID 8 (E): HA 4.200 4.200 4.605 -0.405 RESID 8 (E): C 173.100 173.100 175.503 -2.403 RESID 8 (E): CA 52.900 52.900 55.842 -2.942 RESID 8 (E): CB 27.600 27.600 31.018 -3.418 RESID 8 (E): H 8.270 8.270 7.807 0.463 RESID 9 (K): N 123.000 123.000 119.043 3.957 RESID 9 (K): HA 4.240 4.240 4.316 -0.076 RESID 9 (K): C 173.700 173.700 175.975 -2.275 RESID 9 (K): CA 53.500 53.500 56.716 -3.216 RESID 9 (K): CB 30.100 30.100 32.719 -2.619 RESID 9 (K): H 8.390 8.390 8.643 -0.253 RESID 10 (T): N 117.900 117.900 115.659 2.241 RESID 10 (T): HA 4.450 4.450 4.189 0.261 RESID 10 (T): C 170.000 170.000 173.209 -3.209 RESID 10 (T): CA 57.000 57.000 62.470 -5.470 RESID 10 (T): CB 66.800 66.800 67.673 -0.873 RESID 10 (T): H 8.140 8.140 8.000 0.140 RESID 11 (P): HA 4.310 4.310 4.326 -0.016 RESID 11 (P): C 173.800 173.800 177.021 -3.221 RESID 11 (P): CA 60.400 60.400 63.333 -2.933 RESID 11 (P): CB 29.300 29.300 32.259 -2.959 RESID 12 (K): N 121.700 121.700 118.131 3.569 RESID 12 (K): HA 4.210 4.210 4.133 0.077 RESID 12 (K): CA 53.500 53.500 57.402 -3.902 RESID 12 (K): CB 30.200 30.200 29.633 0.567 RESID 12 (K): H 8.380 8.380 8.465 -0.085 RESID 13 (T): N 115.600 115.600 115.718 -0.118 RESID 13 (T): HA 4.360 4.360 4.603 -0.243 RESID 13 (T): C 169.800 169.800 172.761 -2.961 RESID 13 (T): CA 55.800 55.800 60.170 -4.370 RESID 13 (T): CB 67.800 67.800 69.327 -1.527 RESID 13 (T): H 7.940 7.940 7.818 0.122 RESID 14 (P): HA 4.390 4.390 4.669 -0.279 RESID 14 (P): C 174.000 174.000 176.778 -2.778 RESID 14 (P): CA 60.300 60.300 62.458 -2.158 RESID 14 (P): CB 29.200 29.200 32.647 -3.447 RESID 15 (K): N 121.700 121.700 120.099 1.601 RESID 15 (K): HA 4.210 4.210 4.547 -0.337 RESID 15 (K): CA 53.500 53.500 56.553 -3.054 RESID 15 (K): CB 30.300 30.300 34.284 -3.984 RESID 15 (K): H 8.360 8.360 8.460 -0.100 RESID 16 (G): N 110.100 110.100 111.803 -1.703 RESID 16 (G): C 168.900 168.900 172.000 -3.100 RESID 16 (G): CA 41.700 41.700 44.785 -3.084 RESID 16 (G): H 8.220 8.220 8.229 -0.009 RESID 17 (P): HA 4.380 4.380 4.728 -0.348 RESID 17 (P): C 174.600 174.600 177.251 -2.651 RESID 17 (P): CA 60.500 60.500 62.194 -1.694 RESID 17 (P): CB 29.400 29.400 32.546 -3.146 RESID 18 (S): N 116.500 116.500 117.454 -0.954 RESID 18 (S): HA 4.420 4.420 4.505 -0.085 RESID 18 (S): C 171.300 171.300 174.981 -3.681 RESID 18 (S): CA 55.900 55.900 60.626 -4.726 RESID 18 (S): CB 61.400 61.400 63.373 -1.973 RESID 18 (S): H 8.520 8.520 8.696 -0.176 RESID 19 (S): N 117.700 117.700 116.824 0.876 RESID 19 (S): HA 4.370 4.370 4.798 -0.428 RESID 19 (S): C 172.600 172.600 174.597 -1.997 RESID 19 (S): CA 55.500 55.500 57.497 -1.997 RESID 19 (S): CB 61.400 61.400 62.988 -1.588 RESID 19 (S): H 8.490 8.490 8.026 0.464 RESID 20 (V): N 120.500 120.500 122.911 -2.411 RESID 20 (V): HA 3.490 3.490 3.652 -0.162 RESID 20 (V): C 174.300 174.300 176.399 -2.099 RESID 20 (V): CA 63.500 63.500 65.412 -1.912 RESID 20 (V): CB 28.900 28.900 30.700 -1.800 RESID 20 (V): H 8.310 8.310 9.105 -0.795 RESID 21 (E): N 118.700 118.700 119.147 -0.447 RESID 21 (E): HA 3.630 3.630 3.907 -0.277 RESID 21 (E): C 176.300 176.300 177.803 -1.503 RESID 21 (E): CA 56.900 56.900 58.493 -1.593 RESID 21 (E): CB 25.900 25.900 29.247 -3.347 RESID 21 (E): H 8.110 8.110 8.130 -0.020 RESID 22 (D): N 120.400 120.400 121.325 -0.925 RESID 22 (D): HA 4.260 4.260 4.148 0.112 RESID 22 (D): C 175.600 175.600 177.362 -1.762 RESID 22 (D): CA 54.200 54.200 57.503 -3.303 RESID 22 (D): CB 37.900 37.900 39.899 -1.999 RESID 22 (D): H 7.810 7.810 7.704 0.106 RESID 23 (I): N 120.900 120.900 120.255 0.645 RESID 23 (I): HA 3.100 3.100 3.599 -0.499 RESID 23 (I): C 175.100 175.100 177.482 -2.382 RESID 23 (I): CA 62.300 62.300 64.242 -1.942 RESID 23 (I): CB 34.300 34.300 37.653 -3.353 RESID 23 (I): H 7.670 7.670 7.664 0.006 RESID 24 (K): N 120.000 120.000 120.601 -0.601 RESID 24 (K): HA 3.090 3.090 3.762 -0.672 RESID 24 (K): C 175.400 175.400 178.246 -2.846 RESID 24 (K): CA 57.400 57.400 58.689 -1.289 RESID 24 (K): CB 29.600 29.600 31.353 -1.753 RESID 24 (K): H 8.060 8.060 7.728 0.332 RESID 25 (A): N 119.000 119.000 121.517 -2.517 RESID 25 (A): HA 4.030 4.030 4.041 -0.011 RESID 25 (A): C 178.700 178.700 179.927 -1.227 RESID 25 (A): CA 52.300 52.300 55.123 -2.823 RESID 25 (A): CB 14.700 14.700 18.247 -3.547 RESID 25 (A): H 7.410 7.410 7.802 -0.392 RESID 26 (K): N 120.100 120.100 118.704 1.396 RESID 26 (K): HA 4.050 4.050 4.053 -0.003 RESID 26 (K): C 177.600 177.600 178.958 -1.358 RESID 26 (K): CA 56.600 56.600 58.669 -2.070 RESID 26 (K): CB 29.600 29.600 31.907 -2.307 RESID 26 (K): H 7.760 7.760 8.403 -0.643 RESID 27 (M): N 120.900 120.900 119.269 1.631 RESID 27 (M): HA 4.220 4.220 4.110 0.110 RESID 27 (M): C 175.900 175.900 177.780 -1.880 RESID 27 (M): CA 58.000 58.000 59.668 -1.668 RESID 27 (M): CB 30.600 30.600 32.376 -1.776 RESID 27 (M): H 8.620 8.620 8.393 0.227 RESID 28 (Q): N 119.700 119.700 118.683 1.017 RESID 28 (Q): HA 4.040 4.040 4.029 0.011 RESID 28 (Q): C 175.500 175.500 178.403 -2.903 RESID 28 (Q): CA 56.700 56.700 58.188 -1.488 RESID 28 (Q): CB 25.700 25.700 27.545 -1.845 RESID 28 (Q): H 8.970 8.970 7.813 1.157 RESID 29 (A): N 120.900 120.900 122.780 -1.880 RESID 29 (A): HA 4.160 4.160 3.966 0.194 RESID 29 (A): C 177.500 177.500 179.855 -2.355 RESID 29 (A): CA 52.100 52.100 55.106 -3.006 RESID 29 (A): CB 14.800 14.800 18.173 -3.373 RESID 29 (A): H 7.940 7.940 8.221 -0.281 RESID 30 (S): N 112.900 112.900 115.300 -2.400 RESID 30 (S): HA 4.180 4.180 4.143 0.037 RESID 30 (S): CA 58.900 58.900 62.925 -4.025 RESID 30 (S): CB 60.000 60.000 63.046 -3.046 RESID 30 (S): H 7.780 7.780 8.104 -0.324 RESID 31 (I): N 122.000 122.000 120.127 1.873 RESID 31 (I): HA 3.850 3.850 3.865 -0.015 RESID 31 (I): C 173.900 173.900 176.682 -2.782 RESID 31 (I): CA 61.500 61.500 63.123 -1.623 RESID 31 (I): CB 34.900 34.900 38.018 -3.118 RESID 31 (I): H 7.940 7.940 8.180 -0.240 RESID 32 (E): N 121.800 121.800 118.041 3.759 RESID 32 (E): HA 4.030 4.030 4.233 -0.203 RESID 32 (E): C 175.200 175.200 177.763 -2.563 RESID 32 (E): CA 56.300 56.300 57.808 -1.508 RESID 32 (E): CB 26.500 26.500 30.184 -3.684 RESID 32 (E): H 8.140 8.140 7.747 0.393 RESID 33 (K): N 116.200 116.200 117.197 -0.997 RESID 33 (K): HA 4.380 4.380 4.424 -0.044 RESID 33 (K): C 173.800 173.800 177.358 -3.558 RESID 33 (K): CA 52.900 52.900 56.921 -4.021 RESID 33 (K): CB 29.500 29.500 33.760 -4.260 RESID 33 (K): H 7.350 7.350 8.313 -0.963 RESID 34 (G): N 107.400 107.400 105.502 1.898 RESID 34 (G): C 172.400 172.400 175.031 -2.631 RESID 34 (G): CA 42.600 42.600 45.265 -2.665 RESID 34 (G): H 7.830 7.830 7.992 -0.162 RESID 35 (G): N 109.200 109.200 110.560 -1.360 RESID 35 (G): C 169.500 169.500 175.461 -5.961 RESID 35 (G): CA 41.600 41.600 45.258 -3.658 RESID 35 (G): H 8.330 8.330 8.595 -0.265 RESID 36 (S): N 112.700 112.700 117.388 -4.688 RESID 36 (S): HA 4.610 4.610 4.545 0.065 RESID 36 (S): C 171.000 171.000 174.006 -3.006 RESID 36 (S): CA 54.000 54.000 57.712 -3.712 RESID 36 (S): CB 62.300 62.300 62.503 -0.203 RESID 36 (S): H 8.150 8.150 8.382 -0.232 RESID 37 (L): N 122.700 122.700 124.323 -1.623 RESID 37 (L): HA 4.160 4.160 4.458 -0.298 RESID 37 (L): C 173.600 173.600 175.443 -1.843 RESID 37 (L): CA 53.400 53.400 51.817 1.583 RESID 37 (L): CB 40.500 40.500 40.597 -0.097 RESID 37 (L): H 8.380 8.380 7.588 0.792 RESID 38 (P): HA 4.270 4.270 4.541 -0.271 RESID 38 (P): C 174.400 174.400 176.537 -2.137 RESID 38 (P): CA 61.400 61.400 62.837 -1.438 RESID 38 (P): CB 29.800 29.800 32.527 -2.727 RESID 39 (K): N 122.300 122.300 119.694 2.606 RESID 39 (K): HA 4.380 4.380 4.346 0.034 RESID 39 (K): C 172.300 172.300 176.258 -3.958 RESID 39 (K): CA 53.700 53.700 56.822 -3.122 RESID 39 (K): CB 31.300 31.300 33.223 -1.923 RESID 39 (K): H 8.920 8.920 8.444 0.476 RESID 40 (V): N 118.500 118.500 119.980 -1.480 RESID 40 (V): HA 4.280 4.280 4.386 -0.106 RESID 40 (V): C 173.600 173.600 175.507 -1.907 RESID 40 (V): CA 58.100 58.100 60.543 -2.443 RESID 40 (V): CB 31.400 31.400 34.150 -2.750 RESID 40 (V): H 7.000 7.000 7.501 -0.501 RESID 41 (E): N 131.800 131.800 128.051 3.749 RESID 41 (E): HA 3.950 3.950 3.593 0.357 RESID 41 (E): C 174.700 174.700 177.220 -2.520 RESID 41 (E): CA 57.700 57.700 59.301 -1.601 RESID 41 (E): CB 27.100 27.100 28.675 -1.575 RESID 41 (E): H 8.820 8.820 8.954 -0.134 RESID 42 (A): N 117.700 117.700 122.019 -4.319 RESID 42 (A): HA 3.790 3.790 3.995 -0.205 RESID 42 (A): C 178.000 178.000 179.766 -1.766 RESID 42 (A): CA 52.900 52.900 54.988 -2.088 RESID 42 (A): CB 15.400 15.400 18.134 -2.735 RESID 42 (A): H 8.630 8.630 8.351 0.279 RESID 43 (K): N 113.500 113.500 119.054 -5.554 RESID 43 (K): HA 4.090 4.090 4.127 -0.037 RESID 43 (K): C 176.600 176.600 178.966 -2.366 RESID 43 (K): CA 55.200 55.200 58.562 -3.362 RESID 43 (K): CB 30.000 30.000 32.184 -2.184 RESID 43 (K): H 6.530 6.530 7.660 -1.130 RESID 44 (F): N 123.600 123.600 121.964 1.636 RESID 44 (F): HA 3.940 3.940 4.278 -0.338 RESID 44 (F): C 173.300 173.300 177.301 -4.001 RESID 44 (F): CA 60.300 60.300 61.808 -1.508 RESID 44 (F): CB 36.700 36.700 39.282 -2.582 RESID 44 (F): H 8.610 8.610 8.010 0.600 RESID 45 (I): N 119.600 119.600 119.523 0.077 RESID 45 (I): HA 3.370 3.370 3.451 -0.081 RESID 45 (I): C 174.700 174.700 177.461 -2.761 RESID 45 (I): CA 63.500 63.500 65.880 -2.380 RESID 45 (I): CB 35.000 35.000 37.532 -2.532 RESID 45 (I): H 8.690 8.690 8.685 0.005 RESID 46 (N): N 115.900 115.900 118.242 -2.342 RESID 46 (N): HA 4.250 4.250 4.280 -0.030 RESID 46 (N): C 173.800 173.800 177.252 -3.452 RESID 46 (N): CA 53.800 53.800 56.387 -2.587 RESID 46 (N): CB 35.600 35.600 38.343 -2.743 RESID 46 (N): H 7.320 7.320 8.063 -0.743 RESID 47 (Y): N 120.900 120.900 120.655 0.245 RESID 47 (Y): HA 4.290 4.290 4.107 0.183 RESID 47 (Y): C 174.400 174.400 177.599 -3.199 RESID 47 (Y): CA 58.200 58.200 61.857 -3.657 RESID 47 (Y): CB 35.800 35.800 38.565 -2.765 RESID 47 (Y): H 7.840 7.840 8.049 -0.209 RESID 48 (V): N 117.800 117.800 119.443 -1.643 RESID 48 (V): HA 3.470 3.470 3.485 -0.015 RESID 48 (V): C 176.300 176.300 177.856 -1.556 RESID 48 (V): CA 63.800 63.800 66.767 -2.967 RESID 48 (V): CB 28.400 28.400 31.318 -2.918 RESID 48 (V): H 8.260 8.260 8.195 0.065 RESID 49 (K): N 119.700 119.700 119.001 0.699 RESID 49 (K): HA 3.950 3.950 4.126 -0.176 RESID 49 (K): C 176.400 176.400 179.486 -3.086 RESID 49 (K): CA 57.600 57.600 59.420 -1.820 RESID 49 (K): CB 29.900 29.900 31.995 -2.095 RESID 49 (K): H 8.070 8.070 8.116 -0.046 RESID 50 (N): N 115.600 115.600 117.635 -2.035 RESID 50 (N): HA 4.350 4.350 4.515 -0.165 RESID 50 (N): C 174.100 174.100 176.677 -2.577 RESID 50 (N): CA 53.000 53.000 55.622 -2.622 RESID 50 (N): CB 36.300 36.300 38.871 -2.571 RESID 50 (N): H 8.080 8.080 7.808 0.272 RESID 51 (C): N 115.800 115.800 118.513 -2.713 RESID 51 (C): C 172.800 172.800 174.628 -1.828 RESID 51 (C): CA 58.800 58.800 60.179 -1.379 RESID 51 (C): CB 24.200 24.200 29.125 -4.925 RESID 51 (C): H 8.480 8.480 8.046 0.434 RESID 52 (F): N 112.700 112.700 118.530 -5.830 RESID 52 (F): HA 4.620 4.620 4.601 0.019 RESID 52 (F): C 171.900 171.900 174.380 -2.480 RESID 52 (F): CA 54.600 54.600 57.097 -2.497 RESID 52 (F): CB 36.900 36.900 41.588 -4.688 RESID 52 (F): H 7.230 7.230 7.925 -0.695 RESID 53 (R): N 114.500 114.500 115.958 -1.458 RESID 53 (R): C 172.000 172.000 175.066 -3.066 RESID 53 (R): CA 53.900 53.900 56.620 -2.720 RESID 53 (R): CB 23.500 23.500 26.887 -3.386 RESID 53 (R): H 7.200 7.200 7.785 -0.585 RESID 54 (M): N 116.800 116.800 118.434 -1.634 RESID 54 (M): HA 4.430 4.430 4.220 0.210 RESID 54 (M): C 172.600 172.600 176.703 -4.103 RESID 54 (M): CA 52.800 52.800 56.887 -4.087 RESID 54 (M): CB 31.500 31.500 33.192 -1.692 RESID 54 (M): H 6.770 6.770 7.903 -1.133 RESID 55 (T): N 110.800 110.800 114.442 -3.642 RESID 55 (T): HA 4.280 4.280 4.399 -0.119 RESID 55 (T): C 171.800 171.800 174.005 -2.205 RESID 55 (T): CA 58.400 58.400 63.096 -4.697 RESID 55 (T): CB 67.400 67.400 69.504 -2.103 RESID 55 (T): H 8.480 8.480 8.407 0.073 RESID 56 (D): N 123.800 123.800 125.469 -1.669 RESID 56 (D): HA 4.480 4.480 4.622 -0.142 RESID 56 (D): C 173.200 173.200 176.755 -3.555 RESID 56 (D): CA 51.600 51.600 54.644 -3.044 RESID 56 (D): CB 39.100 39.100 40.087 -0.987 RESID 56 (D): H 7.450 7.450 8.282 -0.832 RESID 57 (Q): N 126.600 126.600 125.035 1.565 RESID 57 (Q): HA 3.800 3.800 3.965 -0.165 RESID 57 (Q): C 175.400 175.400 177.550 -2.150 RESID 57 (Q): CA 56.600 56.600 58.847 -2.247 RESID 57 (Q): CB 25.600 25.600 28.561 -2.961 RESID 57 (Q): H 8.880 8.880 8.530 0.350 RESID 58 (E): N 119.400 119.400 117.519 1.881 RESID 58 (E): HA 3.980 3.980 4.152 -0.172 RESID 58 (E): C 175.900 175.900 178.338 -2.438 RESID 58 (E): CA 56.900 56.900 59.172 -2.272 RESID 58 (E): CB 26.300 26.300 28.887 -2.587 RESID 58 (E): H 8.220 8.220 8.886 -0.666 RESID 59 (A): N 123.300 123.300 122.474 0.826 RESID 59 (A): HA 4.100 4.100 4.366 -0.266 RESID 59 (A): C 177.400 177.400 179.859 -2.459 RESID 59 (A): CA 51.900 51.900 54.515 -2.615 RESID 59 (A): CB 15.900 15.900 18.898 -2.998 RESID 59 (A): H 7.710 7.710 7.882 -0.172 RESID 60 (I): N 117.300 117.300 120.242 -2.942 RESID 60 (I): HA 3.500 3.500 3.848 -0.348 RESID 60 (I): C 175.100 175.100 178.164 -3.064 RESID 60 (I): CA 63.800 63.800 65.411 -1.611 RESID 60 (I): CB 34.800 34.800 38.162 -3.362 RESID 60 (I): H 8.130 8.130 8.468 -0.338 RESID 61 (Q): N 118.800 118.800 119.001 -0.201 RESID 61 (Q): HA 4.180 4.180 4.294 -0.114 RESID 61 (Q): C 175.900 175.900 177.890 -1.990 RESID 61 (Q): CA 56.300 56.300 58.785 -2.485 RESID 61 (Q): CB 25.000 25.000 27.859 -2.859 RESID 61 (Q): H 8.000 8.000 8.637 -0.637 RESID 62 (D): N 121.000 121.000 121.673 -0.673 RESID 62 (D): HA 4.390 4.390 4.439 -0.049 RESID 62 (D): C 177.200 177.200 178.652 -1.452 RESID 62 (D): CA 55.000 55.000 57.571 -2.571 RESID 62 (D): CB 37.900 37.900 41.052 -3.152 RESID 62 (D): H 8.020 8.020 8.051 -0.031 RESID 63 (L): N 120.700 120.700 121.186 -0.486 RESID 63 (L): HA 4.200 4.200 4.515 -0.315 RESID 63 (L): C 175.600 175.600 178.637 -3.037 RESID 63 (L): CA 55.400 55.400 58.199 -2.799 RESID 63 (L): CB 39.400 39.400 41.631 -2.231 RESID 63 (L): H 8.220 8.220 8.286 -0.066 RESID 64 (W): N 122.400 122.400 121.755 0.645 RESID 64 (W): HA 4.030 4.030 4.025 0.005 RESID 64 (W): C 173.500 173.500 178.417 -4.917 RESID 64 (W): CA 56.200 56.200 62.043 -5.843 RESID 64 (W): CB 26.800 26.800 29.011 -2.211 RESID 64 (W): H 8.890 8.890 8.800 0.090 RESID 65 (Q): N 116.700 116.700 118.327 -1.627 RESID 65 (Q): HA 3.290 3.290 3.815 -0.525 RESID 65 (Q): C 176.200 176.200 178.301 -2.101 RESID 65 (Q): CA 55.900 55.900 58.929 -3.029 RESID 65 (Q): CB 24.700 24.700 27.842 -3.142 RESID 65 (Q): H 8.310 8.310 8.755 -0.445 RESID 66 (W): N 119.500 119.500 121.962 -2.462 RESID 66 (W): HA 4.010 4.010 4.482 -0.472 RESID 66 (W): C 175.100 175.100 177.320 -2.220 RESID 66 (W): CA 58.100 58.100 59.613 -1.513 RESID 66 (W): CB 24.600 24.600 29.358 -4.758 RESID 66 (W): H 7.750 7.750 8.530 -0.780 RESID 67 (R): N 122.300 122.300 118.334 3.966 RESID 67 (R): HA 4.050 4.050 4.209 -0.159 RESID 67 (R): C 177.800 177.800 177.058 0.742 RESID 67 (R): CA 56.500 56.500 57.393 -0.893 RESID 67 (R): CB 25.300 25.300 29.154 -3.854 RESID 67 (R): H 8.640 8.640 8.103 0.537 RESID 68 (K): N 118.400 118.400 120.757 -2.357 RESID 68 (K): HA 3.390 3.390 3.983 -0.593 RESID 68 (K): C 173.800 173.800 178.038 -4.238 RESID 68 (K): CA 55.500 55.500 58.193 -2.693 RESID 68 (K): CB 28.000 28.000 32.489 -4.489 RESID 68 (K): H 7.860 7.860 7.358 0.502 RESID 69 (S): N 114.500 114.500 113.808 0.692 RESID 69 (S): HA 4.200 4.200 4.259 -0.059 RESID 69 (S): C 170.300 170.300 175.209 -4.909 RESID 69 (S): CA 55.700 55.700 59.691 -3.991 RESID 69 (S): CB 61.500 61.500 64.010 -2.510 RESID 69 (S): H 7.060 7.060 7.693 -0.633 N HA C CA CB H RESID 3 (S): 0.457 -0.095 -1.913 -2.370 -2.814 -0.287 RESID 4 (F): 1.299 -0.276 -2.394 -2.598 -4.194 0.307 RESID 5 (K): 0.113 -0.279 -2.921 -3.343 -3.581 -0.707 RESID 6 (K): 4.139 ----- -1.713 -2.415 ----- 0.443 RESID 7 (Q): 0.790 0.156 -1.630 -2.442 -2.843 -0.322 RESID 8 (E): 2.514 -0.405 -2.403 -2.942 -3.418 0.463 RESID 9 (K): 3.957 -0.076 -2.275 -3.216 -2.619 -0.253 RESID 10 (T): 2.241 0.261 -3.209 -5.470 -0.873 0.140 RESID 11 (P): ----- -0.016 -3.221 -2.933 -2.959 ----- RESID 12 (K): 3.569 0.077 ----- -3.902 0.567 -0.085 RESID 13 (T): -0.118 -0.243 -2.961 -4.370 -1.527 0.122 RESID 14 (P): ----- -0.279 -2.778 -2.158 -3.447 ----- RESID 15 (K): 1.601 -0.337 ----- -3.054 -3.984 -0.100 RESID 16 (G): -1.703 ----- -3.100 -3.084 ----- -0.009 RESID 17 (P): ----- -0.348 -2.651 -1.694 -3.146 ----- RESID 18 (S): -0.954 -0.085 -3.681 -4.726 -1.973 -0.176 RESID 19 (S): 0.876 -0.428 -1.997 -1.997 -1.588 0.464 RESID 20 (V): -2.411 -0.162 -2.099 -1.912 -1.800 -0.795 RESID 21 (E): -0.447 -0.277 -1.503 -1.593 -3.347 -0.020 RESID 22 (D): -0.925 0.112 -1.762 -3.303 -1.999 0.106 RESID 23 (I): 0.645 -0.499 -2.382 -1.942 -3.353 0.006 RESID 24 (K): -0.601 -0.672 -2.846 -1.289 -1.753 0.332 RESID 25 (A): -2.517 -0.011 -1.227 -2.823 -3.547 -0.392 RESID 26 (K): 1.396 -0.003 -1.358 -2.070 -2.307 -0.643 RESID 27 (M): 1.631 0.110 -1.880 -1.668 -1.776 0.227 RESID 28 (Q): 1.017 0.011 -2.903 -1.488 -1.845 1.157 RESID 29 (A): -1.880 0.194 -2.355 -3.006 -3.373 -0.281 RESID 30 (S): -2.400 0.037 ----- -4.025 -3.046 -0.324 RESID 31 (I): 1.873 -0.015 -2.782 -1.623 -3.118 -0.240 RESID 32 (E): 3.759 -0.203 -2.563 -1.508 -3.684 0.393 RESID 33 (K): -0.997 -0.044 -3.558 -4.021 -4.260 -0.963 RESID 34 (G): 1.898 ----- -2.631 -2.665 ----- -0.162 RESID 35 (G): -1.360 ----- -5.961 -3.658 ----- -0.265 RESID 36 (S): -4.688 0.065 -3.006 -3.712 -0.203 -0.232 RESID 37 (L): -1.623 -0.298 -1.843 1.583 -0.097 0.792 RESID 38 (P): ----- -0.271 -2.137 -1.438 -2.727 ----- RESID 39 (K): 2.606 0.034 -3.958 -3.122 -1.923 0.476 RESID 40 (V): -1.480 -0.106 -1.907 -2.443 -2.750 -0.501 RESID 41 (E): 3.749 0.357 -2.520 -1.601 -1.575 -0.134 RESID 42 (A): -4.319 -0.205 -1.766 -2.088 -2.735 0.279 RESID 43 (K): -5.554 -0.037 -2.366 -3.362 -2.184 -1.130 RESID 44 (F): 1.636 -0.338 -4.001 -1.508 -2.582 0.600 RESID 45 (I): 0.077 -0.081 -2.761 -2.380 -2.532 0.005 RESID 46 (N): -2.342 -0.030 -3.452 -2.587 -2.743 -0.743 RESID 47 (Y): 0.245 0.183 -3.199 -3.657 -2.765 -0.209 RESID 48 (V): -1.643 -0.015 -1.556 -2.967 -2.918 0.065 RESID 49 (K): 0.699 -0.176 -3.086 -1.820 -2.095 -0.046 RESID 50 (N): -2.035 -0.165 -2.577 -2.622 -2.571 0.272 RESID 51 (C): -2.713 ----- -1.828 -1.379 -4.925 0.434 RESID 52 (F): -5.830 0.019 -2.480 -2.497 -4.688 -0.695 RESID 53 (R): -1.458 ----- -3.066 -2.720 -3.386 -0.585 RESID 54 (M): -1.634 0.210 -4.103 -4.087 -1.692 -1.133 RESID 55 (T): -3.642 -0.119 -2.205 -4.697 -2.103 0.073 RESID 56 (D): -1.669 -0.142 -3.555 -3.044 -0.987 -0.832 RESID 57 (Q): 1.565 -0.165 -2.150 -2.247 -2.961 0.350 RESID 58 (E): 1.881 -0.172 -2.438 -2.272 -2.587 -0.666 RESID 59 (A): 0.826 -0.266 -2.459 -2.615 -2.998 -0.172 RESID 60 (I): -2.942 -0.348 -3.064 -1.611 -3.362 -0.338 RESID 61 (Q): -0.201 -0.114 -1.990 -2.485 -2.859 -0.637 RESID 62 (D): -0.673 -0.049 -1.452 -2.571 -3.152 -0.031 RESID 63 (L): -0.486 -0.315 -3.037 -2.799 -2.231 -0.066 RESID 64 (W): 0.645 0.005 -4.917 -5.843 -2.211 0.090 RESID 65 (Q): -1.627 -0.525 -2.101 -3.029 -3.142 -0.445 RESID 66 (W): -2.462 -0.472 -2.220 -1.513 -4.758 -0.780 RESID 67 (R): 3.966 -0.159 0.742 -0.893 -3.854 0.537 RESID 68 (K): -2.357 -0.593 -4.238 -2.693 -4.489 0.502 RESID 69 (S): 0.692 -0.059 -4.909 -3.991 -2.510 -0.633 DATA CS_STAT_INFO N RMS: 2.317 ppm Count: 64 Average Difference: 0.216 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 65 Average Difference: 0.147 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 2.795 ppm Count: 65 Average Difference: 2.608 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 2.879 ppm Count: 68 Average Difference: 2.649 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 2.914 ppm Count: 64 Average Difference: 2.706 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 64 Average Difference: 0.117 +/- 0.476 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 123.397 -0.997 RESID 2 (E): HA 4.130 4.130 4.099 0.031 RESID 2 (E): C 173.800 173.800 175.797 -1.997 RESID 2 (E): CA 54.100 54.100 56.388 -2.288 RESID 2 (E): CB 27.300 27.300 29.127 -1.827 RESID 2 (E): H 8.490 8.490 8.680 -0.190 RESID 3 (S): N 116.300 116.300 115.918 0.382 RESID 3 (S): HA 4.240 4.240 4.533 -0.293 RESID 3 (S): C 171.500 171.500 174.578 -3.078 RESID 3 (S): CA 55.800 55.800 58.726 -2.926 RESID 3 (S): CB 60.900 60.900 64.050 -3.150 RESID 3 (S): H 8.210 8.210 7.646 0.564 RESID 4 (F): N 121.700 121.700 118.924 2.776 RESID 4 (F): HA 4.480 4.480 4.161 0.319 RESID 4 (F): C 172.800 172.800 176.198 -3.398 RESID 4 (F): CA 55.000 55.000 58.882 -3.881 RESID 4 (F): CB 36.500 36.500 38.177 -1.677 RESID 4 (F): H 8.040 8.040 7.652 0.388 RESID 5 (K): N 122.600 122.600 120.286 2.314 RESID 5 (K): HA 4.120 4.120 4.389 -0.269 RESID 5 (K): C 173.400 173.400 176.708 -3.308 RESID 5 (K): CA 53.400 53.400 58.170 -4.770 RESID 5 (K): CB 30.100 30.100 32.920 -2.821 RESID 5 (K): H 7.990 7.990 8.529 -0.539 RESID 6 (K): N 122.800 122.800 120.762 2.038 RESID 6 (K): C 173.700 173.700 174.684 -0.984 RESID 6 (K): CA 53.700 53.700 56.511 -2.811 RESID 6 (K): H 8.160 8.160 7.813 0.347 RESID 7 (Q): N 120.800 120.800 120.291 0.509 RESID 7 (Q): HA 4.530 4.530 4.313 0.217 RESID 7 (Q): C 173.600 173.600 176.131 -2.531 RESID 7 (Q): CA 53.700 53.700 56.570 -2.870 RESID 7 (Q): CB 27.300 27.300 29.048 -1.748 RESID 7 (Q): H 8.240 8.240 8.395 -0.155 RESID 8 (E): N 121.400 121.400 123.757 -2.357 RESID 8 (E): HA 4.200 4.200 4.378 -0.178 RESID 8 (E): C 173.100 173.100 175.455 -2.355 RESID 8 (E): CA 52.900 52.900 56.369 -3.469 RESID 8 (E): CB 27.600 27.600 30.121 -2.521 RESID 8 (E): H 8.270 8.270 8.679 -0.409 RESID 9 (K): N 123.000 123.000 120.294 2.706 RESID 9 (K): HA 4.240 4.240 4.036 0.204 RESID 9 (K): C 173.700 173.700 175.539 -1.839 RESID 9 (K): CA 53.500 53.500 56.758 -3.258 RESID 9 (K): CB 30.100 30.100 30.784 -0.684 RESID 9 (K): H 8.390 8.390 8.076 0.314 RESID 10 (T): N 117.900 117.900 112.017 5.883 RESID 10 (T): HA 4.450 4.450 4.544 -0.094 RESID 10 (T): C 170.000 170.000 173.372 -3.372 RESID 10 (T): CA 57.000 57.000 60.125 -3.125 RESID 10 (T): CB 66.800 66.800 68.947 -2.147 RESID 10 (T): H 8.140 8.140 7.824 0.316 RESID 11 (P): HA 4.310 4.310 4.480 -0.170 RESID 11 (P): C 173.800 173.800 176.165 -2.365 RESID 11 (P): CA 60.400 60.400 63.302 -2.902 RESID 11 (P): CB 29.300 29.300 31.614 -2.314 RESID 12 (K): N 121.700 121.700 123.950 -2.250 RESID 12 (K): HA 4.210 4.210 4.566 -0.356 RESID 12 (K): CA 53.500 53.500 56.545 -3.045 RESID 12 (K): CB 30.200 30.200 33.449 -3.249 RESID 12 (K): H 8.380 8.380 8.649 -0.269 RESID 13 (T): N 115.600 115.600 117.502 -1.902 RESID 13 (T): HA 4.360 4.360 4.564 -0.204 RESID 13 (T): C 169.800 169.800 172.266 -2.466 RESID 13 (T): CA 55.800 55.800 60.292 -4.492 RESID 13 (T): CB 67.800 67.800 69.312 -1.512 RESID 13 (T): H 7.940 7.940 7.842 0.098 RESID 14 (P): HA 4.390 4.390 4.798 -0.408 RESID 14 (P): C 174.000 174.000 176.776 -2.776 RESID 14 (P): CA 60.300 60.300 62.916 -2.616 RESID 14 (P): CB 29.200 29.200 33.444 -4.244 RESID 15 (K): N 121.700 121.700 119.434 2.266 RESID 15 (K): HA 4.210 4.210 4.448 -0.238 RESID 15 (K): CA 53.500 53.500 55.983 -2.483 RESID 15 (K): CB 30.300 30.300 33.328 -3.029 RESID 15 (K): H 8.360 8.360 8.410 -0.050 RESID 16 (G): N 110.100 110.100 109.939 0.161 RESID 16 (G): C 168.900 168.900 173.024 -4.124 RESID 16 (G): CA 41.700 41.700 43.526 -1.826 RESID 16 (G): H 8.220 8.220 7.622 0.598 RESID 17 (P): HA 4.380 4.380 4.390 -0.010 RESID 17 (P): C 174.600 174.600 176.447 -1.847 RESID 17 (P): CA 60.500 60.500 62.484 -1.984 RESID 17 (P): CB 29.400 29.400 32.616 -3.216 RESID 18 (S): N 116.500 116.500 113.063 3.437 RESID 18 (S): HA 4.420 4.420 4.448 -0.028 RESID 18 (S): C 171.300 171.300 174.857 -3.557 RESID 18 (S): CA 55.900 55.900 58.616 -2.716 RESID 18 (S): CB 61.400 61.400 63.353 -1.953 RESID 18 (S): H 8.520 8.520 8.263 0.257 RESID 19 (S): N 117.700 117.700 115.961 1.739 RESID 19 (S): HA 4.370 4.370 4.608 -0.238 RESID 19 (S): C 172.600 172.600 175.234 -2.634 RESID 19 (S): CA 55.500 55.500 56.055 -0.555 RESID 19 (S): CB 61.400 61.400 63.972 -2.572 RESID 19 (S): H 8.490 8.490 7.562 0.928 RESID 20 (V): N 120.500 120.500 123.071 -2.571 RESID 20 (V): HA 3.490 3.490 3.691 -0.201 RESID 20 (V): C 174.300 174.300 176.998 -2.698 RESID 20 (V): CA 63.500 63.500 65.123 -1.623 RESID 20 (V): CB 28.900 28.900 30.906 -2.006 RESID 20 (V): H 8.310 8.310 8.517 -0.207 RESID 21 (E): N 118.700 118.700 118.696 0.004 RESID 21 (E): HA 3.630 3.630 3.952 -0.322 RESID 21 (E): C 176.300 176.300 179.056 -2.756 RESID 21 (E): CA 56.900 56.900 59.167 -2.267 RESID 21 (E): CB 25.900 25.900 28.567 -2.667 RESID 21 (E): H 8.110 8.110 8.643 -0.533 RESID 22 (D): N 120.400 120.400 120.515 -0.115 RESID 22 (D): HA 4.260 4.260 4.358 -0.098 RESID 22 (D): C 175.600 175.600 177.770 -2.170 RESID 22 (D): CA 54.200 54.200 57.580 -3.380 RESID 22 (D): CB 37.900 37.900 40.816 -2.916 RESID 22 (D): H 7.810 7.810 8.240 -0.430 RESID 23 (I): N 120.900 120.900 120.343 0.557 RESID 23 (I): HA 3.100 3.100 3.666 -0.566 RESID 23 (I): C 175.100 175.100 177.301 -2.201 RESID 23 (I): CA 62.300 62.300 64.308 -2.008 RESID 23 (I): CB 34.300 34.300 37.782 -3.482 RESID 23 (I): H 7.670 7.670 7.902 -0.232 RESID 24 (K): N 120.000 120.000 120.423 -0.423 RESID 24 (K): HA 3.090 3.090 3.781 -0.691 RESID 24 (K): C 175.400 175.400 178.400 -3.000 RESID 24 (K): CA 57.400 57.400 58.984 -1.584 RESID 24 (K): CB 29.600 29.600 31.610 -2.010 RESID 24 (K): H 8.060 8.060 8.147 -0.087 RESID 25 (A): N 119.000 119.000 121.404 -2.404 RESID 25 (A): HA 4.030 4.030 4.084 -0.054 RESID 25 (A): C 178.700 178.700 180.058 -1.358 RESID 25 (A): CA 52.300 52.300 55.234 -2.934 RESID 25 (A): CB 14.700 14.700 18.295 -3.595 RESID 25 (A): H 7.410 7.410 7.822 -0.412 RESID 26 (K): N 120.100 120.100 118.649 1.451 RESID 26 (K): HA 4.050 4.050 4.213 -0.163 RESID 26 (K): C 177.600 177.600 179.094 -1.494 RESID 26 (K): CA 56.600 56.600 58.587 -1.987 RESID 26 (K): CB 29.600 29.600 32.002 -2.402 RESID 26 (K): H 7.760 7.760 8.480 -0.720 RESID 27 (M): N 120.900 120.900 119.378 1.522 RESID 27 (M): HA 4.220 4.220 4.328 -0.108 RESID 27 (M): C 175.900 175.900 178.576 -2.676 RESID 27 (M): CA 58.000 58.000 58.410 -0.410 RESID 27 (M): CB 30.600 30.600 31.985 -1.385 RESID 27 (M): H 8.620 8.620 8.487 0.133 RESID 28 (Q): N 119.700 119.700 119.185 0.515 RESID 28 (Q): HA 4.040 4.040 4.120 -0.080 RESID 28 (Q): C 175.500 175.500 178.323 -2.823 RESID 28 (Q): CA 56.700 56.700 58.656 -1.956 RESID 28 (Q): CB 25.700 25.700 27.765 -2.065 RESID 28 (Q): H 8.970 8.970 8.045 0.925 RESID 29 (A): N 120.900 120.900 122.124 -1.224 RESID 29 (A): HA 4.160 4.160 4.029 0.131 RESID 29 (A): C 177.500 177.500 179.953 -2.453 RESID 29 (A): CA 52.100 52.100 55.142 -3.042 RESID 29 (A): CB 14.800 14.800 18.162 -3.362 RESID 29 (A): H 7.940 7.940 8.520 -0.580 RESID 30 (S): N 112.900 112.900 115.433 -2.533 RESID 30 (S): HA 4.180 4.180 4.172 0.008 RESID 30 (S): CA 58.900 58.900 62.749 -3.849 RESID 30 (S): CB 60.000 60.000 62.928 -2.928 RESID 30 (S): H 7.780 7.780 8.091 -0.311 RESID 31 (I): N 122.000 122.000 122.754 -0.754 RESID 31 (I): HA 3.850 3.850 3.849 0.001 RESID 31 (I): C 173.900 173.900 178.694 -4.794 RESID 31 (I): CA 61.500 61.500 65.150 -3.650 RESID 31 (I): CB 34.900 34.900 37.976 -3.076 RESID 31 (I): H 7.940 7.940 8.031 -0.091 RESID 32 (E): N 121.800 121.800 119.610 2.190 RESID 32 (E): HA 4.030 4.030 4.206 -0.176 RESID 32 (E): C 175.200 175.200 177.804 -2.604 RESID 32 (E): CA 56.300 56.300 58.577 -2.277 RESID 32 (E): CB 26.500 26.500 29.328 -2.828 RESID 32 (E): H 8.140 8.140 8.308 -0.168 RESID 33 (K): N 116.200 116.200 117.138 -0.938 RESID 33 (K): HA 4.380 4.380 4.492 -0.112 RESID 33 (K): C 173.800 173.800 176.522 -2.722 RESID 33 (K): CA 52.900 52.900 55.893 -2.993 RESID 33 (K): CB 29.500 29.500 32.906 -3.406 RESID 33 (K): H 7.350 7.350 7.960 -0.610 RESID 34 (G): N 107.400 107.400 107.461 -0.061 RESID 34 (G): C 172.400 172.400 175.326 -2.926 RESID 34 (G): CA 42.600 42.600 44.872 -2.272 RESID 34 (G): H 7.830 7.830 7.660 0.170 RESID 35 (G): N 109.200 109.200 109.539 -0.339 RESID 35 (G): C 169.500 169.500 173.957 -4.457 RESID 35 (G): CA 41.600 41.600 44.701 -3.101 RESID 35 (G): H 8.330 8.330 8.187 0.143 RESID 36 (S): N 112.700 112.700 114.916 -2.216 RESID 36 (S): HA 4.610 4.610 4.707 -0.097 RESID 36 (S): C 171.000 171.000 173.744 -2.744 RESID 36 (S): CA 54.000 54.000 57.907 -3.907 RESID 36 (S): CB 62.300 62.300 64.035 -1.735 RESID 36 (S): H 8.150 8.150 8.421 -0.271 RESID 37 (L): N 122.700 122.700 123.272 -0.572 RESID 37 (L): HA 4.160 4.160 4.522 -0.362 RESID 37 (L): C 173.600 173.600 174.583 -0.983 RESID 37 (L): CA 53.400 53.400 52.649 0.751 RESID 37 (L): CB 40.500 40.500 44.193 -3.693 RESID 37 (L): H 8.380 8.380 8.151 0.229 RESID 38 (P): HA 4.270 4.270 4.718 -0.448 RESID 38 (P): C 174.400 174.400 175.673 -1.273 RESID 38 (P): CA 61.400 61.400 62.511 -1.111 RESID 38 (P): CB 29.800 29.800 32.757 -2.957 RESID 39 (K): N 122.300 122.300 118.558 3.742 RESID 39 (K): HA 4.380 4.380 4.306 0.074 RESID 39 (K): C 172.300 172.300 176.407 -4.107 RESID 39 (K): CA 53.700 53.700 56.740 -3.041 RESID 39 (K): CB 31.300 31.300 33.140 -1.840 RESID 39 (K): H 8.920 8.920 8.294 0.626 RESID 40 (V): N 118.500 118.500 120.910 -2.410 RESID 40 (V): HA 4.280 4.280 4.175 0.105 RESID 40 (V): C 173.600 173.600 176.051 -2.451 RESID 40 (V): CA 58.100 58.100 60.698 -2.598 RESID 40 (V): CB 31.400 31.400 33.951 -2.551 RESID 40 (V): H 7.000 7.000 7.753 -0.753 RESID 41 (E): N 131.800 131.800 129.375 2.425 RESID 41 (E): HA 3.950 3.950 3.790 0.160 RESID 41 (E): C 174.700 174.700 177.714 -3.014 RESID 41 (E): CA 57.700 57.700 59.601 -1.901 RESID 41 (E): CB 27.100 27.100 28.816 -1.716 RESID 41 (E): H 8.820 8.820 8.970 -0.150 RESID 42 (A): N 117.700 117.700 123.223 -5.523 RESID 42 (A): HA 3.790 3.790 4.138 -0.348 RESID 42 (A): C 178.000 178.000 179.634 -1.634 RESID 42 (A): CA 52.900 52.900 54.897 -1.997 RESID 42 (A): CB 15.400 15.400 18.050 -2.650 RESID 42 (A): H 8.630 8.630 8.385 0.245 RESID 43 (K): N 113.500 113.500 119.340 -5.840 RESID 43 (K): HA 4.090 4.090 4.104 -0.014 RESID 43 (K): C 176.600 176.600 178.985 -2.385 RESID 43 (K): CA 55.200 55.200 59.253 -4.053 RESID 43 (K): CB 30.000 30.000 32.199 -2.199 RESID 43 (K): H 6.530 6.530 8.193 -1.663 RESID 44 (F): N 123.600 123.600 121.508 2.092 RESID 44 (F): HA 3.940 3.940 4.152 -0.212 RESID 44 (F): C 173.300 173.300 177.018 -3.718 RESID 44 (F): CA 60.300 60.300 61.684 -1.385 RESID 44 (F): CB 36.700 36.700 39.088 -2.388 RESID 44 (F): H 8.610 8.610 8.231 0.379 RESID 45 (I): N 119.600 119.600 119.576 0.024 RESID 45 (I): HA 3.370 3.370 3.304 0.066 RESID 45 (I): C 174.700 174.700 177.529 -2.829 RESID 45 (I): CA 63.500 63.500 65.787 -2.287 RESID 45 (I): CB 35.000 35.000 37.496 -2.496 RESID 45 (I): H 8.690 8.690 8.621 0.069 RESID 46 (N): N 115.900 115.900 118.238 -2.338 RESID 46 (N): HA 4.250 4.250 4.274 -0.024 RESID 46 (N): C 173.800 173.800 177.460 -3.660 RESID 46 (N): CA 53.800 53.800 56.390 -2.590 RESID 46 (N): CB 35.600 35.600 38.423 -2.824 RESID 46 (N): H 7.320 7.320 8.315 -0.995 RESID 47 (Y): N 120.900 120.900 120.104 0.796 RESID 47 (Y): HA 4.290 4.290 4.240 0.050 RESID 47 (Y): C 174.400 174.400 177.712 -3.312 RESID 47 (Y): CA 58.200 58.200 61.605 -3.405 RESID 47 (Y): CB 35.800 35.800 39.031 -3.231 RESID 47 (Y): H 7.840 7.840 8.072 -0.232 RESID 48 (V): N 117.800 117.800 120.797 -2.997 RESID 48 (V): HA 3.470 3.470 3.315 0.155 RESID 48 (V): C 176.300 176.300 177.572 -1.272 RESID 48 (V): CA 63.800 63.800 66.882 -3.082 RESID 48 (V): CB 28.400 28.400 31.326 -2.926 RESID 48 (V): H 8.260 8.260 8.581 -0.321 RESID 49 (K): N 119.700 119.700 118.389 1.311 RESID 49 (K): HA 3.950 3.950 3.926 0.024 RESID 49 (K): C 176.400 176.400 178.546 -2.146 RESID 49 (K): CA 57.600 57.600 59.429 -1.829 RESID 49 (K): CB 29.900 29.900 31.816 -1.916 RESID 49 (K): H 8.070 8.070 8.290 -0.220 RESID 50 (N): N 115.600 115.600 116.987 -1.387 RESID 50 (N): HA 4.350 4.350 4.399 -0.049 RESID 50 (N): C 174.100 174.100 177.078 -2.978 RESID 50 (N): CA 53.000 53.000 55.441 -2.441 RESID 50 (N): CB 36.300 36.300 38.437 -2.137 RESID 50 (N): H 8.080 8.080 7.454 0.626 RESID 51 (C): N 115.800 115.800 117.565 -1.765 RESID 51 (C): C 172.800 172.800 175.078 -2.278 RESID 51 (C): CA 58.800 58.800 61.471 -2.671 RESID 51 (C): CB 24.200 24.200 26.958 -2.758 RESID 51 (C): H 8.480 8.480 8.011 0.469 RESID 52 (F): N 112.700 112.700 118.741 -6.041 RESID 52 (F): HA 4.620 4.620 4.534 0.086 RESID 52 (F): C 171.900 171.900 174.699 -2.799 RESID 52 (F): CA 54.600 54.600 58.619 -4.019 RESID 52 (F): CB 36.900 36.900 40.024 -3.124 RESID 52 (F): H 7.230 7.230 8.268 -1.038 RESID 53 (R): N 114.500 114.500 117.615 -3.115 RESID 53 (R): C 172.000 172.000 174.407 -2.407 RESID 53 (R): CA 53.900 53.900 55.615 -1.716 RESID 53 (R): CB 23.500 23.500 31.048 -7.548 RESID 53 (R): H 7.200 7.200 7.886 -0.686 RESID 54 (M): N 116.800 116.800 116.988 -0.188 RESID 54 (M): HA 4.430 4.430 4.400 0.030 RESID 54 (M): C 172.600 172.600 175.758 -3.158 RESID 54 (M): CA 52.800 52.800 55.998 -3.198 RESID 54 (M): CB 31.500 31.500 32.334 -0.834 RESID 54 (M): H 6.770 6.770 7.745 -0.975 RESID 55 (T): N 110.800 110.800 112.035 -1.235 RESID 55 (T): HA 4.280 4.280 4.398 -0.118 RESID 55 (T): C 171.800 171.800 174.271 -2.471 RESID 55 (T): CA 58.400 58.400 62.033 -3.633 RESID 55 (T): CB 67.400 67.400 69.637 -2.237 RESID 55 (T): H 8.480 8.480 8.243 0.237 RESID 56 (D): N 123.800 123.800 124.272 -0.472 RESID 56 (D): HA 4.480 4.480 4.649 -0.170 RESID 56 (D): C 173.200 173.200 176.590 -3.390 RESID 56 (D): CA 51.600 51.600 54.816 -3.216 RESID 56 (D): CB 39.100 39.100 40.684 -1.584 RESID 56 (D): H 7.450 7.450 8.352 -0.902 RESID 57 (Q): N 126.600 126.600 124.335 2.265 RESID 57 (Q): HA 3.800 3.800 4.008 -0.208 RESID 57 (Q): C 175.400 175.400 177.175 -1.775 RESID 57 (Q): CA 56.600 56.600 59.213 -2.613 RESID 57 (Q): CB 25.600 25.600 28.876 -3.276 RESID 57 (Q): H 8.880 8.880 8.444 0.436 RESID 58 (E): N 119.400 119.400 119.306 0.094 RESID 58 (E): HA 3.980 3.980 4.130 -0.150 RESID 58 (E): C 175.900 175.900 178.208 -2.308 RESID 58 (E): CA 56.900 56.900 58.971 -2.071 RESID 58 (E): CB 26.300 26.300 28.709 -2.409 RESID 58 (E): H 8.220 8.220 8.726 -0.506 RESID 59 (A): N 123.300 123.300 122.044 1.256 RESID 59 (A): HA 4.100 4.100 4.270 -0.170 RESID 59 (A): C 177.400 177.400 179.661 -2.261 RESID 59 (A): CA 51.900 51.900 54.513 -2.613 RESID 59 (A): CB 15.900 15.900 18.666 -2.766 RESID 59 (A): H 7.710 7.710 7.709 0.001 RESID 60 (I): N 117.300 117.300 120.050 -2.750 RESID 60 (I): HA 3.500 3.500 3.667 -0.167 RESID 60 (I): C 175.100 175.100 178.366 -3.266 RESID 60 (I): CA 63.800 63.800 65.436 -1.637 RESID 60 (I): CB 34.800 34.800 38.038 -3.238 RESID 60 (I): H 8.130 8.130 8.326 -0.196 RESID 61 (Q): N 118.800 118.800 118.630 0.170 RESID 61 (Q): HA 4.180 4.180 4.432 -0.252 RESID 61 (Q): C 175.900 175.900 177.888 -1.988 RESID 61 (Q): CA 56.300 56.300 59.030 -2.730 RESID 61 (Q): CB 25.000 25.000 27.810 -2.810 RESID 61 (Q): H 8.000 8.000 8.773 -0.773 RESID 62 (D): N 121.000 121.000 121.472 -0.472 RESID 62 (D): HA 4.390 4.390 4.533 -0.143 RESID 62 (D): C 177.200 177.200 178.757 -1.557 RESID 62 (D): CA 55.000 55.000 57.284 -2.284 RESID 62 (D): CB 37.900 37.900 40.907 -3.007 RESID 62 (D): H 8.020 8.020 7.863 0.157 RESID 63 (L): N 120.700 120.700 120.795 -0.095 RESID 63 (L): HA 4.200 4.200 4.263 -0.063 RESID 63 (L): C 175.600 175.600 179.172 -3.572 RESID 63 (L): CA 55.400 55.400 57.749 -2.349 RESID 63 (L): CB 39.400 39.400 42.003 -2.603 RESID 63 (L): H 8.220 8.220 8.387 -0.167 RESID 64 (W): N 122.400 122.400 121.857 0.543 RESID 64 (W): HA 4.030 4.030 3.936 0.094 RESID 64 (W): C 173.500 173.500 178.059 -4.559 RESID 64 (W): CA 56.200 56.200 60.742 -4.542 RESID 64 (W): CB 26.800 26.800 28.893 -2.093 RESID 64 (W): H 8.890 8.890 8.778 0.112 RESID 65 (Q): N 116.700 116.700 118.015 -1.315 RESID 65 (Q): HA 3.290 3.290 3.901 -0.611 RESID 65 (Q): C 176.200 176.200 178.644 -2.444 RESID 65 (Q): CA 55.900 55.900 59.406 -3.506 RESID 65 (Q): CB 24.700 24.700 28.136 -3.436 RESID 65 (Q): H 8.310 8.310 8.757 -0.447 RESID 66 (W): N 119.500 119.500 121.590 -2.090 RESID 66 (W): HA 4.010 4.010 4.332 -0.322 RESID 66 (W): C 175.100 175.100 178.787 -3.687 RESID 66 (W): CA 58.100 58.100 60.390 -2.290 RESID 66 (W): CB 24.600 24.600 29.679 -5.079 RESID 66 (W): H 7.750 7.750 8.456 -0.706 RESID 67 (R): N 122.300 122.300 119.935 2.365 RESID 67 (R): HA 4.050 4.050 4.066 -0.016 RESID 67 (R): C 177.800 177.800 178.830 -1.030 RESID 67 (R): CA 56.500 56.500 59.001 -2.501 RESID 67 (R): CB 25.300 25.300 29.867 -4.567 RESID 67 (R): H 8.640 8.640 8.429 0.211 RESID 68 (K): N 118.400 118.400 119.285 -0.885 RESID 68 (K): HA 3.390 3.390 4.057 -0.667 RESID 68 (K): C 173.800 173.800 177.899 -4.099 RESID 68 (K): CA 55.500 55.500 58.605 -3.105 RESID 68 (K): CB 28.000 28.000 32.088 -4.088 RESID 68 (K): H 7.860 7.860 8.160 -0.300 RESID 69 (S): N 114.500 114.500 113.400 1.100 RESID 69 (S): HA 4.200 4.200 4.257 -0.057 RESID 69 (S): C 170.300 170.300 173.293 -2.993 RESID 69 (S): CA 55.700 55.700 59.231 -3.531 RESID 69 (S): CB 61.500 61.500 63.207 -1.707 RESID 69 (S): H 7.060 7.060 7.653 -0.593 N HA C CA CB H RESID 3 (S): 0.382 -0.293 -3.078 -2.926 -3.150 0.564 RESID 4 (F): 2.776 0.319 -3.398 -3.881 -1.677 0.388 RESID 5 (K): 2.314 -0.269 -3.308 -4.770 -2.821 -0.539 RESID 6 (K): 2.038 ----- -0.984 -2.811 ----- 0.347 RESID 7 (Q): 0.509 0.217 -2.531 -2.870 -1.748 -0.155 RESID 8 (E): -2.357 -0.178 -2.355 -3.469 -2.521 -0.409 RESID 9 (K): 2.706 0.204 -1.839 -3.258 -0.684 0.314 RESID 10 (T): 5.883 -0.094 -3.372 -3.125 -2.147 0.316 RESID 11 (P): ----- -0.170 -2.365 -2.902 -2.314 ----- RESID 12 (K): -2.250 -0.356 ----- -3.045 -3.249 -0.269 RESID 13 (T): -1.902 -0.204 -2.466 -4.492 -1.512 0.098 RESID 14 (P): ----- -0.408 -2.776 -2.616 -4.244 ----- RESID 15 (K): 2.266 -0.238 ----- -2.483 -3.029 -0.050 RESID 16 (G): 0.161 ----- -4.124 -1.826 ----- 0.598 RESID 17 (P): ----- -0.010 -1.847 -1.984 -3.216 ----- RESID 18 (S): 3.437 -0.028 -3.557 -2.716 -1.953 0.257 RESID 19 (S): 1.739 -0.238 -2.634 -0.555 -2.572 0.928 RESID 20 (V): -2.571 -0.201 -2.698 -1.623 -2.006 -0.207 RESID 21 (E): 0.004 -0.322 -2.756 -2.267 -2.667 -0.533 RESID 22 (D): -0.115 -0.098 -2.170 -3.380 -2.916 -0.430 RESID 23 (I): 0.557 -0.566 -2.201 -2.008 -3.482 -0.232 RESID 24 (K): -0.423 -0.691 -3.000 -1.584 -2.010 -0.087 RESID 25 (A): -2.404 -0.054 -1.358 -2.934 -3.595 -0.412 RESID 26 (K): 1.451 -0.163 -1.494 -1.987 -2.402 -0.720 RESID 27 (M): 1.522 -0.108 -2.676 -0.410 -1.385 0.133 RESID 28 (Q): 0.515 -0.080 -2.823 -1.956 -2.065 0.925 RESID 29 (A): -1.224 0.131 -2.453 -3.042 -3.362 -0.580 RESID 30 (S): -2.533 0.008 ----- -3.849 -2.928 -0.311 RESID 31 (I): -0.754 0.001 -4.794 -3.650 -3.076 -0.091 RESID 32 (E): 2.190 -0.176 -2.604 -2.277 -2.828 -0.168 RESID 33 (K): -0.938 -0.112 -2.722 -2.993 -3.406 -0.610 RESID 34 (G): -0.061 ----- -2.926 -2.272 ----- 0.170 RESID 35 (G): -0.339 ----- -4.457 -3.101 ----- 0.143 RESID 36 (S): -2.216 -0.097 -2.744 -3.907 -1.735 -0.271 RESID 37 (L): -0.572 -0.362 -0.983 0.751 -3.693 0.229 RESID 38 (P): ----- -0.448 -1.273 -1.111 -2.957 ----- RESID 39 (K): 3.742 0.074 -4.107 -3.041 -1.840 0.626 RESID 40 (V): -2.410 0.105 -2.451 -2.598 -2.551 -0.753 RESID 41 (E): 2.425 0.160 -3.014 -1.901 -1.716 -0.150 RESID 42 (A): -5.523 -0.348 -1.634 -1.997 -2.650 0.245 RESID 43 (K): -5.840 -0.014 -2.385 -4.053 -2.199 -1.663 RESID 44 (F): 2.092 -0.212 -3.718 -1.385 -2.388 0.379 RESID 45 (I): 0.024 0.066 -2.829 -2.287 -2.496 0.069 RESID 46 (N): -2.338 -0.024 -3.660 -2.590 -2.824 -0.995 RESID 47 (Y): 0.796 0.050 -3.312 -3.405 -3.231 -0.232 RESID 48 (V): -2.997 0.155 -1.272 -3.082 -2.926 -0.321 RESID 49 (K): 1.311 0.024 -2.146 -1.829 -1.916 -0.220 RESID 50 (N): -1.387 -0.049 -2.978 -2.441 -2.137 0.626 RESID 51 (C): -1.765 ----- -2.278 -2.671 -2.758 0.469 RESID 52 (F): -6.041 0.086 -2.799 -4.019 -3.124 -1.038 RESID 53 (R): -3.115 ----- -2.407 -1.716 -7.548 -0.686 RESID 54 (M): -0.188 0.030 -3.158 -3.198 -0.834 -0.975 RESID 55 (T): -1.235 -0.118 -2.471 -3.633 -2.237 0.237 RESID 56 (D): -0.472 -0.170 -3.390 -3.216 -1.584 -0.902 RESID 57 (Q): 2.265 -0.208 -1.775 -2.613 -3.276 0.436 RESID 58 (E): 0.094 -0.150 -2.308 -2.071 -2.409 -0.506 RESID 59 (A): 1.256 -0.170 -2.261 -2.613 -2.766 0.001 RESID 60 (I): -2.750 -0.167 -3.266 -1.637 -3.238 -0.196 RESID 61 (Q): 0.170 -0.252 -1.988 -2.730 -2.810 -0.773 RESID 62 (D): -0.472 -0.143 -1.557 -2.284 -3.007 0.157 RESID 63 (L): -0.095 -0.063 -3.572 -2.349 -2.603 -0.167 RESID 64 (W): 0.543 0.094 -4.559 -4.542 -2.093 0.112 RESID 65 (Q): -1.315 -0.611 -2.444 -3.506 -3.436 -0.447 RESID 66 (W): -2.090 -0.322 -3.687 -2.290 -5.079 -0.706 RESID 67 (R): 2.365 -0.016 -1.030 -2.501 -4.567 0.211 RESID 68 (K): -0.885 -0.667 -4.099 -3.105 -4.088 -0.300 RESID 69 (S): 1.100 -0.057 -2.993 -3.531 -1.707 -0.593 DATA CS_STAT_INFO N RMS: 2.253 ppm Count: 64 Average Difference: 0.218 +/- 2.260 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 65 Average Difference: 0.142 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 2.817 ppm Count: 65 Average Difference: 2.682 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 2.821 ppm Count: 68 Average Difference: 2.654 +/- 0.965 ppm DATA CS_STAT_INFO CB RMS: 2.891 ppm Count: 64 Average Difference: 2.706 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 64 Average Difference: 0.139 +/- 0.505 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 121.717 0.683 RESID 2 (E): HA 4.130 4.130 4.454 -0.324 RESID 2 (E): C 173.800 173.800 175.161 -1.361 RESID 2 (E): CA 54.100 54.100 55.923 -1.823 RESID 2 (E): CB 27.300 27.300 30.606 -3.306 RESID 2 (E): H 8.490 8.490 8.477 0.013 RESID 3 (S): N 116.300 116.300 116.962 -0.662 RESID 3 (S): HA 4.240 4.240 4.293 -0.053 RESID 3 (S): C 171.500 171.500 173.255 -1.755 RESID 3 (S): CA 55.800 55.800 57.485 -1.685 RESID 3 (S): CB 60.900 60.900 63.205 -2.305 RESID 3 (S): H 8.210 8.210 8.408 -0.198 RESID 4 (F): N 121.700 121.700 122.832 -1.132 RESID 4 (F): HA 4.480 4.480 4.813 -0.333 RESID 4 (F): C 172.800 172.800 175.017 -2.217 RESID 4 (F): CA 55.000 55.000 56.653 -1.653 RESID 4 (F): CB 36.500 36.500 39.334 -2.834 RESID 4 (F): H 8.040 8.040 7.494 0.546 RESID 5 (K): N 122.600 122.600 121.982 0.618 RESID 5 (K): HA 4.120 4.120 4.386 -0.266 RESID 5 (K): C 173.400 173.400 175.940 -2.540 RESID 5 (K): CA 53.400 53.400 56.402 -3.002 RESID 5 (K): CB 30.100 30.100 32.952 -2.852 RESID 5 (K): H 7.990 7.990 8.669 -0.679 RESID 6 (K): N 122.800 122.800 120.263 2.537 RESID 6 (K): C 173.700 173.700 175.340 -1.640 RESID 6 (K): CA 53.700 53.700 55.304 -1.604 RESID 6 (K): H 8.160 8.160 8.452 -0.292 RESID 7 (Q): N 120.800 120.800 120.296 0.504 RESID 7 (Q): HA 4.530 4.530 4.604 -0.074 RESID 7 (Q): C 173.600 173.600 174.982 -1.382 RESID 7 (Q): CA 53.700 53.700 54.909 -1.209 RESID 7 (Q): CB 27.300 27.300 31.802 -4.502 RESID 7 (Q): H 8.240 8.240 8.827 -0.587 RESID 8 (E): N 121.400 121.400 119.748 1.652 RESID 8 (E): HA 4.200 4.200 4.424 -0.224 RESID 8 (E): C 173.100 173.100 175.170 -2.070 RESID 8 (E): CA 52.900 52.900 56.569 -3.669 RESID 8 (E): CB 27.600 27.600 30.382 -2.782 RESID 8 (E): H 8.270 8.270 8.613 -0.343 RESID 9 (K): N 123.000 123.000 119.882 3.118 RESID 9 (K): HA 4.240 4.240 4.121 0.119 RESID 9 (K): C 173.700 173.700 175.658 -1.958 RESID 9 (K): CA 53.500 53.500 56.626 -3.126 RESID 9 (K): CB 30.100 30.100 31.304 -1.204 RESID 9 (K): H 8.390 8.390 7.994 0.396 RESID 10 (T): N 117.900 117.900 115.545 2.355 RESID 10 (T): HA 4.450 4.450 4.681 -0.231 RESID 10 (T): C 170.000 170.000 172.583 -2.583 RESID 10 (T): CA 57.000 57.000 59.433 -2.433 RESID 10 (T): CB 66.800 66.800 69.257 -2.457 RESID 10 (T): H 8.140 8.140 8.175 -0.035 RESID 11 (P): HA 4.310 4.310 4.564 -0.254 RESID 11 (P): C 173.800 173.800 176.905 -3.105 RESID 11 (P): CA 60.400 60.400 62.807 -2.407 RESID 11 (P): CB 29.300 29.300 32.325 -3.025 RESID 12 (K): N 121.700 121.700 124.962 -3.262 RESID 12 (K): HA 4.210 4.210 4.370 -0.160 RESID 12 (K): CA 53.500 53.500 56.867 -3.366 RESID 12 (K): CB 30.200 30.200 33.003 -2.803 RESID 12 (K): H 8.380 8.380 8.496 -0.116 RESID 13 (T): N 115.600 115.600 118.850 -3.250 RESID 13 (T): HA 4.360 4.360 4.609 -0.249 RESID 13 (T): C 169.800 169.800 172.248 -2.448 RESID 13 (T): CA 55.800 55.800 59.780 -3.980 RESID 13 (T): CB 67.800 67.800 69.030 -1.230 RESID 13 (T): H 7.940 7.940 8.108 -0.168 RESID 14 (P): HA 4.390 4.390 4.475 -0.085 RESID 14 (P): C 174.000 174.000 175.704 -1.704 RESID 14 (P): CA 60.300 60.300 63.076 -2.776 RESID 14 (P): CB 29.200 29.200 32.324 -3.124 RESID 15 (K): N 121.700 121.700 121.292 0.408 RESID 15 (K): HA 4.210 4.210 4.514 -0.304 RESID 15 (K): CA 53.500 53.500 55.194 -1.694 RESID 15 (K): CB 30.300 30.300 34.042 -3.743 RESID 15 (K): H 8.360 8.360 8.369 -0.009 RESID 16 (G): N 110.100 110.100 108.808 1.292 RESID 16 (G): C 168.900 168.900 172.648 -3.748 RESID 16 (G): CA 41.700 41.700 44.383 -2.683 RESID 16 (G): H 8.220 8.220 8.427 -0.207 RESID 17 (P): HA 4.380 4.380 4.374 0.006 RESID 17 (P): C 174.600 174.600 176.493 -1.893 RESID 17 (P): CA 60.500 60.500 62.475 -1.975 RESID 17 (P): CB 29.400 29.400 32.319 -2.919 RESID 18 (S): N 116.500 116.500 114.955 1.545 RESID 18 (S): HA 4.420 4.420 4.632 -0.212 RESID 18 (S): C 171.300 171.300 173.534 -2.234 RESID 18 (S): CA 55.900 55.900 58.976 -3.076 RESID 18 (S): CB 61.400 61.400 62.220 -0.820 RESID 18 (S): H 8.520 8.520 8.373 0.147 RESID 19 (S): N 117.700 117.700 115.258 2.442 RESID 19 (S): HA 4.370 4.370 4.566 -0.196 RESID 19 (S): C 172.600 172.600 174.684 -2.084 RESID 19 (S): CA 55.500 55.500 57.492 -1.992 RESID 19 (S): CB 61.400 61.400 63.850 -2.450 RESID 19 (S): H 8.490 8.490 7.229 1.261 RESID 20 (V): N 120.500 120.500 122.050 -1.550 RESID 20 (V): HA 3.490 3.490 3.649 -0.159 RESID 20 (V): C 174.300 174.300 176.556 -2.256 RESID 20 (V): CA 63.500 63.500 65.571 -2.071 RESID 20 (V): CB 28.900 28.900 31.701 -2.801 RESID 20 (V): H 8.310 8.310 8.681 -0.371 RESID 21 (E): N 118.700 118.700 119.245 -0.545 RESID 21 (E): HA 3.630 3.630 3.698 -0.068 RESID 21 (E): C 176.300 176.300 178.329 -2.029 RESID 21 (E): CA 56.900 56.900 59.940 -3.040 RESID 21 (E): CB 25.900 25.900 28.945 -3.045 RESID 21 (E): H 8.110 8.110 8.419 -0.309 RESID 22 (D): N 120.400 120.400 119.606 0.794 RESID 22 (D): HA 4.260 4.260 4.368 -0.108 RESID 22 (D): C 175.600 175.600 177.862 -2.262 RESID 22 (D): CA 54.200 54.200 57.175 -2.975 RESID 22 (D): CB 37.900 37.900 40.843 -2.942 RESID 22 (D): H 7.810 7.810 7.820 -0.010 RESID 23 (I): N 120.900 120.900 119.936 0.964 RESID 23 (I): HA 3.100 3.100 3.682 -0.582 RESID 23 (I): C 175.100 175.100 177.215 -2.115 RESID 23 (I): CA 62.300 62.300 64.122 -1.822 RESID 23 (I): CB 34.300 34.300 37.940 -3.640 RESID 23 (I): H 7.670 7.670 7.520 0.150 RESID 24 (K): N 120.000 120.000 120.134 -0.134 RESID 24 (K): HA 3.090 3.090 4.249 -1.159 RESID 24 (K): C 175.400 175.400 178.468 -3.068 RESID 24 (K): CA 57.400 57.400 59.277 -1.877 RESID 24 (K): CB 29.600 29.600 31.775 -2.175 RESID 24 (K): H 8.060 8.060 8.112 -0.052 RESID 25 (A): N 119.000 119.000 122.718 -3.718 RESID 25 (A): HA 4.030 4.030 4.151 -0.121 RESID 25 (A): C 178.700 178.700 179.985 -1.285 RESID 25 (A): CA 52.300 52.300 55.066 -2.766 RESID 25 (A): CB 14.700 14.700 18.163 -3.463 RESID 25 (A): H 7.410 7.410 7.988 -0.578 RESID 26 (K): N 120.100 120.100 118.751 1.349 RESID 26 (K): HA 4.050 4.050 4.172 -0.122 RESID 26 (K): C 177.600 177.600 179.122 -1.522 RESID 26 (K): CA 56.600 56.600 59.205 -2.605 RESID 26 (K): CB 29.600 29.600 32.495 -2.894 RESID 26 (K): H 7.760 7.760 8.202 -0.442 RESID 27 (M): N 120.900 120.900 119.238 1.662 RESID 27 (M): HA 4.220 4.220 4.255 -0.035 RESID 27 (M): C 175.900 175.900 178.461 -2.561 RESID 27 (M): CA 58.000 58.000 58.205 -0.205 RESID 27 (M): CB 30.600 30.600 31.864 -1.264 RESID 27 (M): H 8.620 8.620 8.496 0.124 RESID 28 (Q): N 119.700 119.700 118.021 1.679 RESID 28 (Q): HA 4.040 4.040 4.163 -0.123 RESID 28 (Q): C 175.500 175.500 178.342 -2.842 RESID 28 (Q): CA 56.700 56.700 58.217 -1.517 RESID 28 (Q): CB 25.700 25.700 27.630 -1.930 RESID 28 (Q): H 8.970 8.970 8.405 0.565 RESID 29 (A): N 120.900 120.900 122.851 -1.951 RESID 29 (A): HA 4.160 4.160 4.046 0.114 RESID 29 (A): C 177.500 177.500 179.676 -2.176 RESID 29 (A): CA 52.100 52.100 55.094 -2.994 RESID 29 (A): CB 14.800 14.800 18.020 -3.220 RESID 29 (A): H 7.940 7.940 7.999 -0.059 RESID 30 (S): N 112.900 112.900 114.690 -1.790 RESID 30 (S): HA 4.180 4.180 4.225 -0.045 RESID 30 (S): CA 58.900 58.900 61.584 -2.684 RESID 30 (S): CB 60.000 60.000 63.220 -3.220 RESID 30 (S): H 7.780 7.780 8.149 -0.369 RESID 31 (I): N 122.000 122.000 121.634 0.366 RESID 31 (I): HA 3.850 3.850 3.979 -0.129 RESID 31 (I): C 173.900 173.900 176.881 -2.981 RESID 31 (I): CA 61.500 61.500 63.526 -2.026 RESID 31 (I): CB 34.900 34.900 38.073 -3.173 RESID 31 (I): H 7.940 7.940 7.888 0.052 RESID 32 (E): N 121.800 121.800 118.890 2.910 RESID 32 (E): HA 4.030 4.030 4.210 -0.180 RESID 32 (E): C 175.200 175.200 177.864 -2.664 RESID 32 (E): CA 56.300 56.300 58.463 -2.163 RESID 32 (E): CB 26.500 26.500 29.993 -3.493 RESID 32 (E): H 8.140 8.140 8.031 0.109 RESID 33 (K): N 116.200 116.200 117.698 -1.498 RESID 33 (K): HA 4.380 4.380 4.494 -0.114 RESID 33 (K): C 173.800 173.800 178.113 -4.313 RESID 33 (K): CA 52.900 52.900 57.118 -4.218 RESID 33 (K): CB 29.500 29.500 33.882 -4.382 RESID 33 (K): H 7.350 7.350 8.561 -1.211 RESID 34 (G): N 107.400 107.400 106.355 1.045 RESID 34 (G): C 172.400 172.400 174.893 -2.493 RESID 34 (G): CA 42.600 42.600 44.583 -1.982 RESID 34 (G): H 7.830 7.830 7.819 0.011 RESID 35 (G): N 109.200 109.200 108.184 1.016 RESID 35 (G): C 169.500 169.500 174.694 -5.194 RESID 35 (G): CA 41.600 41.600 45.661 -4.061 RESID 35 (G): H 8.330 8.330 7.848 0.482 RESID 36 (S): N 112.700 112.700 115.151 -2.451 RESID 36 (S): HA 4.610 4.610 4.381 0.229 RESID 36 (S): C 171.000 171.000 174.417 -3.417 RESID 36 (S): CA 54.000 54.000 57.825 -3.825 RESID 36 (S): CB 62.300 62.300 64.345 -2.045 RESID 36 (S): H 8.150 8.150 7.533 0.617 RESID 37 (L): N 122.700 122.700 118.062 4.638 RESID 37 (L): HA 4.160 4.160 3.541 0.619 RESID 37 (L): C 173.600 173.600 174.344 -0.744 RESID 37 (L): CA 53.400 53.400 54.823 -1.423 RESID 37 (L): CB 40.500 40.500 40.936 -0.436 RESID 37 (L): H 8.380 8.380 8.269 0.111 RESID 38 (P): HA 4.270 4.270 4.555 -0.285 RESID 38 (P): C 174.400 174.400 177.387 -2.987 RESID 38 (P): CA 61.400 61.400 62.145 -0.745 RESID 38 (P): CB 29.800 29.800 32.587 -2.787 RESID 39 (K): N 122.300 122.300 121.150 1.150 RESID 39 (K): HA 4.380 4.380 4.080 0.300 RESID 39 (K): C 172.300 172.300 176.363 -4.063 RESID 39 (K): CA 53.700 53.700 57.483 -3.783 RESID 39 (K): CB 31.300 31.300 32.275 -0.975 RESID 39 (K): H 8.920 8.920 8.406 0.514 RESID 40 (V): N 118.500 118.500 121.463 -2.963 RESID 40 (V): HA 4.280 4.280 4.197 0.083 RESID 40 (V): C 173.600 173.600 177.441 -3.841 RESID 40 (V): CA 58.100 58.100 62.202 -4.102 RESID 40 (V): CB 31.400 31.400 32.675 -1.275 RESID 40 (V): H 7.000 7.000 7.767 -0.767 RESID 41 (E): N 131.800 131.800 129.338 2.462 RESID 41 (E): HA 3.950 3.950 4.230 -0.280 RESID 41 (E): C 174.700 174.700 178.204 -3.504 RESID 41 (E): CA 57.700 57.700 59.853 -2.153 RESID 41 (E): CB 27.100 27.100 29.442 -2.342 RESID 41 (E): H 8.820 8.820 9.148 -0.328 RESID 42 (A): N 117.700 117.700 122.532 -4.832 RESID 42 (A): HA 3.790 3.790 4.176 -0.386 RESID 42 (A): C 178.000 178.000 180.016 -2.016 RESID 42 (A): CA 52.900 52.900 55.062 -2.162 RESID 42 (A): CB 15.400 15.400 18.027 -2.627 RESID 42 (A): H 8.630 8.630 8.667 -0.037 RESID 43 (K): N 113.500 113.500 119.315 -5.815 RESID 43 (K): HA 4.090 4.090 4.197 -0.107 RESID 43 (K): C 176.600 176.600 179.031 -2.431 RESID 43 (K): CA 55.200 55.200 58.535 -3.335 RESID 43 (K): CB 30.000 30.000 32.154 -2.155 RESID 43 (K): H 6.530 6.530 7.675 -1.145 RESID 44 (F): N 123.600 123.600 122.265 1.335 RESID 44 (F): HA 3.940 3.940 4.324 -0.384 RESID 44 (F): C 173.300 173.300 177.118 -3.818 RESID 44 (F): CA 60.300 60.300 59.968 0.332 RESID 44 (F): CB 36.700 36.700 38.794 -2.094 RESID 44 (F): H 8.610 8.610 8.535 0.075 RESID 45 (I): N 119.600 119.600 119.522 0.078 RESID 45 (I): HA 3.370 3.370 3.294 0.076 RESID 45 (I): C 174.700 174.700 177.557 -2.857 RESID 45 (I): CA 63.500 63.500 65.994 -2.494 RESID 45 (I): CB 35.000 35.000 37.530 -2.530 RESID 45 (I): H 8.690 8.690 8.786 -0.096 RESID 46 (N): N 115.900 115.900 118.414 -2.514 RESID 46 (N): HA 4.250 4.250 4.331 -0.081 RESID 46 (N): C 173.800 173.800 177.290 -3.490 RESID 46 (N): CA 53.800 53.800 56.434 -2.634 RESID 46 (N): CB 35.600 35.600 38.387 -2.787 RESID 46 (N): H 7.320 7.320 8.168 -0.848 RESID 47 (Y): N 120.900 120.900 120.697 0.203 RESID 47 (Y): HA 4.290 4.290 4.190 0.100 RESID 47 (Y): C 174.400 174.400 177.929 -3.529 RESID 47 (Y): CA 58.200 58.200 61.930 -3.730 RESID 47 (Y): CB 35.800 35.800 38.809 -3.009 RESID 47 (Y): H 7.840 7.840 8.311 -0.471 RESID 48 (V): N 117.800 117.800 119.670 -1.870 RESID 48 (V): HA 3.470 3.470 3.530 -0.060 RESID 48 (V): C 176.300 176.300 177.928 -1.628 RESID 48 (V): CA 63.800 63.800 66.836 -3.036 RESID 48 (V): CB 28.400 28.400 31.419 -3.019 RESID 48 (V): H 8.260 8.260 8.545 -0.285 RESID 49 (K): N 119.700 119.700 117.001 2.699 RESID 49 (K): HA 3.950 3.950 4.346 -0.396 RESID 49 (K): C 176.400 176.400 177.863 -1.463 RESID 49 (K): CA 57.600 57.600 58.476 -0.876 RESID 49 (K): CB 29.900 29.900 32.200 -2.300 RESID 49 (K): H 8.070 8.070 8.092 -0.022 RESID 50 (N): N 115.600 115.600 116.777 -1.177 RESID 50 (N): HA 4.350 4.350 4.499 -0.149 RESID 50 (N): C 174.100 174.100 176.773 -2.673 RESID 50 (N): CA 53.000 53.000 55.339 -2.339 RESID 50 (N): CB 36.300 36.300 38.656 -2.356 RESID 50 (N): H 8.080 8.080 7.787 0.293 RESID 51 (C): N 115.800 115.800 117.298 -1.498 RESID 51 (C): C 172.800 172.800 174.782 -1.982 RESID 51 (C): CA 58.800 58.800 61.373 -2.573 RESID 51 (C): CB 24.200 24.200 28.663 -4.463 RESID 51 (C): H 8.480 8.480 7.604 0.876 RESID 52 (F): N 112.700 112.700 119.482 -6.782 RESID 52 (F): HA 4.620 4.620 4.692 -0.072 RESID 52 (F): C 171.900 171.900 174.114 -2.214 RESID 52 (F): CA 54.600 54.600 56.953 -2.353 RESID 52 (F): CB 36.900 36.900 41.835 -4.935 RESID 52 (F): H 7.230 7.230 8.145 -0.915 RESID 53 (R): N 114.500 114.500 125.271 -10.771 RESID 53 (R): C 172.000 172.000 174.889 -2.889 RESID 53 (R): CA 53.900 53.900 55.590 -1.690 RESID 53 (R): CB 23.500 23.500 28.096 -4.596 RESID 53 (R): H 7.200 7.200 7.397 -0.197 RESID 54 (M): N 116.800 116.800 120.946 -4.146 RESID 54 (M): HA 4.430 4.430 4.568 -0.138 RESID 54 (M): C 172.600 172.600 175.599 -2.999 RESID 54 (M): CA 52.800 52.800 55.902 -3.102 RESID 54 (M): CB 31.500 31.500 33.401 -1.901 RESID 54 (M): H 6.770 6.770 7.696 -0.926 RESID 55 (T): N 110.800 110.800 116.136 -5.336 RESID 55 (T): HA 4.280 4.280 4.381 -0.101 RESID 55 (T): C 171.800 171.800 173.471 -1.671 RESID 55 (T): CA 58.400 58.400 62.187 -3.787 RESID 55 (T): CB 67.400 67.400 69.510 -2.110 RESID 55 (T): H 8.480 8.480 8.532 -0.052 RESID 56 (D): N 123.800 123.800 124.141 -0.341 RESID 56 (D): HA 4.480 4.480 4.744 -0.264 RESID 56 (D): C 173.200 173.200 176.248 -3.048 RESID 56 (D): CA 51.600 51.600 54.620 -3.021 RESID 56 (D): CB 39.100 39.100 41.548 -2.448 RESID 56 (D): H 7.450 7.450 8.144 -0.694 RESID 57 (Q): N 126.600 126.600 124.609 1.991 RESID 57 (Q): HA 3.800 3.800 3.935 -0.135 RESID 57 (Q): C 175.400 175.400 177.239 -1.839 RESID 57 (Q): CA 56.600 56.600 58.512 -1.912 RESID 57 (Q): CB 25.600 25.600 29.010 -3.410 RESID 57 (Q): H 8.880 8.880 8.885 -0.005 RESID 58 (E): N 119.400 119.400 119.371 0.029 RESID 58 (E): HA 3.980 3.980 4.089 -0.109 RESID 58 (E): C 175.900 175.900 177.936 -2.036 RESID 58 (E): CA 56.900 56.900 58.901 -2.001 RESID 58 (E): CB 26.300 26.300 28.662 -2.362 RESID 58 (E): H 8.220 8.220 8.752 -0.532 RESID 59 (A): N 123.300 123.300 121.795 1.505 RESID 59 (A): HA 4.100 4.100 4.209 -0.109 RESID 59 (A): C 177.400 177.400 179.710 -2.310 RESID 59 (A): CA 51.900 51.900 54.453 -2.553 RESID 59 (A): CB 15.900 15.900 18.531 -2.631 RESID 59 (A): H 7.710 7.710 7.540 0.170 RESID 60 (I): N 117.300 117.300 119.750 -2.450 RESID 60 (I): HA 3.500 3.500 3.762 -0.262 RESID 60 (I): C 175.100 175.100 177.947 -2.847 RESID 60 (I): CA 63.800 63.800 65.006 -1.206 RESID 60 (I): CB 34.800 34.800 38.189 -3.389 RESID 60 (I): H 8.130 8.130 8.088 0.042 RESID 61 (Q): N 118.800 118.800 119.676 -0.876 RESID 61 (Q): HA 4.180 4.180 4.104 0.076 RESID 61 (Q): C 175.900 175.900 178.125 -2.225 RESID 61 (Q): CA 56.300 56.300 58.713 -2.413 RESID 61 (Q): CB 25.000 25.000 27.658 -2.658 RESID 61 (Q): H 8.000 8.000 8.572 -0.572 RESID 62 (D): N 121.000 121.000 121.408 -0.408 RESID 62 (D): HA 4.390 4.390 4.609 -0.219 RESID 62 (D): C 177.200 177.200 178.608 -1.408 RESID 62 (D): CA 55.000 55.000 57.328 -2.328 RESID 62 (D): CB 37.900 37.900 40.880 -2.980 RESID 62 (D): H 8.020 8.020 7.800 0.220 RESID 63 (L): N 120.700 120.700 121.402 -0.702 RESID 63 (L): HA 4.200 4.200 4.130 0.070 RESID 63 (L): C 175.600 175.600 179.153 -3.553 RESID 63 (L): CA 55.400 55.400 58.327 -2.927 RESID 63 (L): CB 39.400 39.400 42.169 -2.769 RESID 63 (L): H 8.220 8.220 8.305 -0.085 RESID 64 (W): N 122.400 122.400 120.464 1.936 RESID 64 (W): HA 4.030 4.030 4.411 -0.381 RESID 64 (W): C 173.500 173.500 178.289 -4.789 RESID 64 (W): CA 56.200 56.200 61.349 -5.149 RESID 64 (W): CB 26.800 26.800 29.768 -2.968 RESID 64 (W): H 8.890 8.890 8.608 0.282 RESID 65 (Q): N 116.700 116.700 117.797 -1.097 RESID 65 (Q): HA 3.290 3.290 4.322 -1.032 RESID 65 (Q): C 176.200 176.200 179.001 -2.801 RESID 65 (Q): CA 55.900 55.900 58.558 -2.658 RESID 65 (Q): CB 24.700 24.700 28.018 -3.318 RESID 65 (Q): H 8.310 8.310 8.682 -0.372 RESID 66 (W): N 119.500 119.500 120.013 -0.513 RESID 66 (W): HA 4.010 4.010 4.500 -0.490 RESID 66 (W): C 175.100 175.100 177.391 -2.291 RESID 66 (W): CA 58.100 58.100 59.963 -1.863 RESID 66 (W): CB 24.600 24.600 29.774 -5.174 RESID 66 (W): H 7.750 7.750 8.569 -0.819 RESID 67 (R): N 122.300 122.300 116.519 5.781 RESID 67 (R): HA 4.050 4.050 4.092 -0.042 RESID 67 (R): C 177.800 177.800 177.926 -0.126 RESID 67 (R): CA 56.500 56.500 57.419 -0.919 RESID 67 (R): CB 25.300 25.300 30.249 -4.949 RESID 67 (R): H 8.640 8.640 8.273 0.367 RESID 68 (K): N 118.400 118.400 116.988 1.412 RESID 68 (K): HA 3.390 3.390 4.200 -0.810 RESID 68 (K): C 173.800 173.800 177.794 -3.994 RESID 68 (K): CA 55.500 55.500 55.983 -0.483 RESID 68 (K): CB 28.000 28.000 32.630 -4.630 RESID 68 (K): H 7.860 7.860 8.020 -0.160 RESID 69 (S): N 114.500 114.500 116.616 -2.116 RESID 69 (S): HA 4.200 4.200 4.295 -0.095 RESID 69 (S): C 170.300 170.300 173.611 -3.311 RESID 69 (S): CA 55.700 55.700 58.886 -3.186 RESID 69 (S): CB 61.500 61.500 61.941 -0.441 RESID 69 (S): H 7.060 7.060 7.852 -0.792 N HA C CA CB H RESID 3 (S): -0.662 -0.053 -1.755 -1.685 -2.305 -0.198 RESID 4 (F): -1.132 -0.333 -2.217 -1.653 -2.834 0.546 RESID 5 (K): 0.618 -0.266 -2.540 -3.002 -2.852 -0.679 RESID 6 (K): 2.537 ----- -1.640 -1.604 ----- -0.292 RESID 7 (Q): 0.504 -0.074 -1.382 -1.209 -4.502 -0.587 RESID 8 (E): 1.652 -0.224 -2.070 -3.669 -2.782 -0.343 RESID 9 (K): 3.118 0.119 -1.958 -3.126 -1.204 0.396 RESID 10 (T): 2.355 -0.231 -2.583 -2.433 -2.457 -0.035 RESID 11 (P): ----- -0.254 -3.105 -2.407 -3.025 ----- RESID 12 (K): -3.262 -0.160 ----- -3.366 -2.803 -0.116 RESID 13 (T): -3.250 -0.249 -2.448 -3.980 -1.230 -0.168 RESID 14 (P): ----- -0.085 -1.704 -2.776 -3.124 ----- RESID 15 (K): 0.408 -0.304 ----- -1.694 -3.743 -0.009 RESID 16 (G): 1.292 ----- -3.748 -2.683 ----- -0.207 RESID 17 (P): ----- 0.006 -1.893 -1.975 -2.919 ----- RESID 18 (S): 1.545 -0.212 -2.234 -3.076 -0.820 0.147 RESID 19 (S): 2.442 -0.196 -2.084 -1.992 -2.450 1.261 RESID 20 (V): -1.550 -0.159 -2.256 -2.071 -2.801 -0.371 RESID 21 (E): -0.545 -0.068 -2.029 -3.040 -3.045 -0.309 RESID 22 (D): 0.794 -0.108 -2.262 -2.975 -2.942 -0.010 RESID 23 (I): 0.964 -0.582 -2.115 -1.822 -3.640 0.150 RESID 24 (K): -0.134 -1.159 -3.068 -1.877 -2.175 -0.052 RESID 25 (A): -3.718 -0.121 -1.285 -2.766 -3.463 -0.578 RESID 26 (K): 1.349 -0.122 -1.522 -2.605 -2.894 -0.442 RESID 27 (M): 1.662 -0.035 -2.561 -0.205 -1.264 0.124 RESID 28 (Q): 1.679 -0.123 -2.842 -1.517 -1.930 0.565 RESID 29 (A): -1.951 0.114 -2.176 -2.994 -3.220 -0.059 RESID 30 (S): -1.790 -0.045 ----- -2.684 -3.220 -0.369 RESID 31 (I): 0.366 -0.129 -2.981 -2.026 -3.173 0.052 RESID 32 (E): 2.910 -0.180 -2.664 -2.163 -3.493 0.109 RESID 33 (K): -1.498 -0.114 -4.313 -4.218 -4.382 -1.211 RESID 34 (G): 1.045 ----- -2.493 -1.982 ----- 0.011 RESID 35 (G): 1.016 ----- -5.194 -4.061 ----- 0.482 RESID 36 (S): -2.451 0.229 -3.417 -3.825 -2.045 0.617 RESID 37 (L): 4.638 0.619 -0.744 -1.423 -0.436 0.111 RESID 38 (P): ----- -0.285 -2.987 -0.745 -2.787 ----- RESID 39 (K): 1.150 0.300 -4.063 -3.783 -0.975 0.514 RESID 40 (V): -2.963 0.083 -3.841 -4.102 -1.275 -0.767 RESID 41 (E): 2.462 -0.280 -3.504 -2.153 -2.342 -0.328 RESID 42 (A): -4.832 -0.386 -2.016 -2.162 -2.627 -0.037 RESID 43 (K): -5.815 -0.107 -2.431 -3.335 -2.155 -1.145 RESID 44 (F): 1.335 -0.384 -3.818 0.332 -2.094 0.075 RESID 45 (I): 0.078 0.076 -2.857 -2.494 -2.530 -0.096 RESID 46 (N): -2.514 -0.081 -3.490 -2.634 -2.787 -0.848 RESID 47 (Y): 0.203 0.100 -3.529 -3.730 -3.009 -0.471 RESID 48 (V): -1.870 -0.060 -1.628 -3.036 -3.019 -0.285 RESID 49 (K): 2.699 -0.396 -1.463 -0.876 -2.300 -0.022 RESID 50 (N): -1.177 -0.149 -2.673 -2.339 -2.356 0.293 RESID 51 (C): -1.498 ----- -1.982 -2.573 -4.463 0.876 RESID 52 (F): -6.782 -0.072 -2.214 -2.353 -4.935 -0.915 RESID 53 (R): -10.771 ----- -2.889 -1.690 -4.596 -0.197 RESID 54 (M): -4.146 -0.138 -2.999 -3.102 -1.901 -0.926 RESID 55 (T): -5.336 -0.101 -1.671 -3.787 -2.110 -0.052 RESID 56 (D): -0.341 -0.264 -3.048 -3.021 -2.448 -0.694 RESID 57 (Q): 1.991 -0.135 -1.839 -1.912 -3.410 -0.005 RESID 58 (E): 0.029 -0.109 -2.036 -2.001 -2.362 -0.532 RESID 59 (A): 1.505 -0.109 -2.310 -2.553 -2.631 0.170 RESID 60 (I): -2.450 -0.262 -2.847 -1.206 -3.389 0.042 RESID 61 (Q): -0.876 0.076 -2.225 -2.413 -2.658 -0.572 RESID 62 (D): -0.408 -0.219 -1.408 -2.328 -2.980 0.220 RESID 63 (L): -0.702 0.070 -3.553 -2.927 -2.769 -0.085 RESID 64 (W): 1.936 -0.381 -4.789 -5.149 -2.968 0.282 RESID 65 (Q): -1.097 -1.032 -2.801 -2.658 -3.318 -0.372 RESID 66 (W): -0.513 -0.490 -2.291 -1.863 -5.174 -0.819 RESID 67 (R): 5.781 -0.042 -0.126 -0.919 -4.949 0.367 RESID 68 (K): 1.412 -0.810 -3.994 -0.483 -4.630 -0.160 RESID 69 (S): -2.116 -0.095 -3.311 -3.186 -0.441 -0.792 DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 64 Average Difference: 0.375 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 65 Average Difference: 0.172 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 2.707 ppm Count: 65 Average Difference: 2.543 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 2.633 ppm Count: 68 Average Difference: 2.435 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 2.978 ppm Count: 64 Average Difference: 2.795 +/- 1.038 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 64 Average Difference: 0.136 +/- 0.474 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 121.958 0.442 RESID 2 (E): HA 4.130 4.130 4.580 -0.450 RESID 2 (E): C 173.800 173.800 175.796 -1.996 RESID 2 (E): CA 54.100 54.100 56.583 -2.483 RESID 2 (E): CB 27.300 27.300 30.398 -3.098 RESID 2 (E): H 8.490 8.490 8.452 0.038 RESID 3 (S): N 116.300 116.300 117.831 -1.531 RESID 3 (S): HA 4.240 4.240 4.064 0.176 RESID 3 (S): C 171.500 171.500 173.011 -1.511 RESID 3 (S): CA 55.800 55.800 57.479 -1.679 RESID 3 (S): CB 60.900 60.900 63.832 -2.932 RESID 3 (S): H 8.210 8.210 8.264 -0.054 RESID 4 (F): N 121.700 121.700 119.755 1.945 RESID 4 (F): HA 4.480 4.480 4.905 -0.425 RESID 4 (F): C 172.800 172.800 174.476 -1.676 RESID 4 (F): CA 55.000 55.000 57.886 -2.886 RESID 4 (F): CB 36.500 36.500 40.059 -3.559 RESID 4 (F): H 8.040 8.040 7.811 0.229 RESID 5 (K): N 122.600 122.600 120.932 1.668 RESID 5 (K): HA 4.120 4.120 4.595 -0.475 RESID 5 (K): C 173.400 173.400 176.151 -2.751 RESID 5 (K): CA 53.400 53.400 56.549 -3.149 RESID 5 (K): CB 30.100 30.100 32.977 -2.877 RESID 5 (K): H 7.990 7.990 8.701 -0.711 RESID 6 (K): N 122.800 122.800 119.446 3.354 RESID 6 (K): C 173.700 173.700 177.101 -3.401 RESID 6 (K): CA 53.700 53.700 56.101 -2.401 RESID 6 (K): H 8.160 8.160 8.030 0.130 RESID 7 (Q): N 120.800 120.800 122.049 -1.249 RESID 7 (Q): HA 4.530 4.530 4.178 0.352 RESID 7 (Q): C 173.600 173.600 175.165 -1.565 RESID 7 (Q): CA 53.700 53.700 56.036 -2.336 RESID 7 (Q): CB 27.300 27.300 29.251 -1.951 RESID 7 (Q): H 8.240 8.240 8.076 0.164 RESID 8 (E): N 121.400 121.400 121.695 -0.295 RESID 8 (E): HA 4.200 4.200 4.412 -0.212 RESID 8 (E): C 173.100 173.100 175.881 -2.781 RESID 8 (E): CA 52.900 52.900 55.858 -2.958 RESID 8 (E): CB 27.600 27.600 30.299 -2.699 RESID 8 (E): H 8.270 8.270 8.560 -0.290 RESID 9 (K): N 123.000 123.000 123.754 -0.754 RESID 9 (K): HA 4.240 4.240 4.598 -0.358 RESID 9 (K): C 173.700 173.700 176.733 -3.033 RESID 9 (K): CA 53.500 53.500 55.204 -1.704 RESID 9 (K): CB 30.100 30.100 33.983 -3.883 RESID 9 (K): H 8.390 8.390 8.488 -0.098 RESID 10 (T): N 117.900 117.900 114.578 3.322 RESID 10 (T): HA 4.450 4.450 4.095 0.355 RESID 10 (T): C 170.000 170.000 173.437 -3.437 RESID 10 (T): CA 57.000 57.000 62.123 -5.122 RESID 10 (T): CB 66.800 66.800 67.803 -1.003 RESID 10 (T): H 8.140 8.140 8.434 -0.294 RESID 11 (P): HA 4.310 4.310 4.491 -0.181 RESID 11 (P): C 173.800 173.800 176.756 -2.956 RESID 11 (P): CA 60.400 60.400 63.087 -2.687 RESID 11 (P): CB 29.300 29.300 32.493 -3.193 RESID 12 (K): N 121.700 121.700 121.232 0.468 RESID 12 (K): HA 4.210 4.210 4.612 -0.402 RESID 12 (K): CA 53.500 53.500 56.137 -2.637 RESID 12 (K): CB 30.200 30.200 32.571 -2.371 RESID 12 (K): H 8.380 8.380 8.414 -0.034 RESID 13 (T): N 115.600 115.600 118.551 -2.951 RESID 13 (T): HA 4.360 4.360 4.574 -0.214 RESID 13 (T): C 169.800 169.800 172.784 -2.984 RESID 13 (T): CA 55.800 55.800 60.896 -5.096 RESID 13 (T): CB 67.800 67.800 69.332 -1.532 RESID 13 (T): H 7.940 7.940 7.954 -0.014 RESID 14 (P): HA 4.390 4.390 4.656 -0.266 RESID 14 (P): C 174.000 174.000 175.744 -1.744 RESID 14 (P): CA 60.300 60.300 62.710 -2.410 RESID 14 (P): CB 29.200 29.200 32.339 -3.139 RESID 15 (K): N 121.700 121.700 123.860 -2.160 RESID 15 (K): HA 4.210 4.210 4.579 -0.369 RESID 15 (K): CA 53.500 53.500 56.136 -2.636 RESID 15 (K): CB 30.300 30.300 34.875 -4.575 RESID 15 (K): H 8.360 8.360 8.484 -0.124 RESID 16 (G): N 110.100 110.100 112.377 -2.277 RESID 16 (G): C 168.900 168.900 172.180 -3.280 RESID 16 (G): CA 41.700 41.700 44.827 -3.127 RESID 16 (G): H 8.220 8.220 8.115 0.105 RESID 17 (P): HA 4.380 4.380 4.553 -0.173 RESID 17 (P): C 174.600 174.600 177.023 -2.423 RESID 17 (P): CA 60.500 60.500 62.640 -2.140 RESID 17 (P): CB 29.400 29.400 32.756 -3.356 RESID 18 (S): N 116.500 116.500 115.604 0.896 RESID 18 (S): HA 4.420 4.420 4.806 -0.386 RESID 18 (S): C 171.300 171.300 173.712 -2.412 RESID 18 (S): CA 55.900 55.900 58.666 -2.766 RESID 18 (S): CB 61.400 61.400 63.218 -1.818 RESID 18 (S): H 8.520 8.520 8.501 0.019 RESID 19 (S): N 117.700 117.700 115.748 1.952 RESID 19 (S): HA 4.370 4.370 4.561 -0.191 RESID 19 (S): C 172.600 172.600 174.955 -2.355 RESID 19 (S): CA 55.500 55.500 56.367 -0.867 RESID 19 (S): CB 61.400 61.400 65.106 -3.706 RESID 19 (S): H 8.490 8.490 7.425 1.065 RESID 20 (V): N 120.500 120.500 123.401 -2.901 RESID 20 (V): HA 3.490 3.490 3.302 0.188 RESID 20 (V): C 174.300 174.300 177.197 -2.897 RESID 20 (V): CA 63.500 63.500 66.215 -2.715 RESID 20 (V): CB 28.900 28.900 31.229 -2.329 RESID 20 (V): H 8.310 8.310 8.629 -0.319 RESID 21 (E): N 118.700 118.700 119.346 -0.646 RESID 21 (E): HA 3.630 3.630 3.857 -0.227 RESID 21 (E): C 176.300 176.300 178.750 -2.450 RESID 21 (E): CA 56.900 56.900 59.873 -2.973 RESID 21 (E): CB 25.900 25.900 28.744 -2.844 RESID 21 (E): H 8.110 8.110 8.553 -0.443 RESID 22 (D): N 120.400 120.400 119.299 1.101 RESID 22 (D): HA 4.260 4.260 4.400 -0.140 RESID 22 (D): C 175.600 175.600 177.961 -2.361 RESID 22 (D): CA 54.200 54.200 57.076 -2.876 RESID 22 (D): CB 37.900 37.900 40.817 -2.917 RESID 22 (D): H 7.810 7.810 8.013 -0.203 RESID 23 (I): N 120.900 120.900 119.962 0.938 RESID 23 (I): HA 3.100 3.100 3.734 -0.634 RESID 23 (I): C 175.100 175.100 177.400 -2.300 RESID 23 (I): CA 62.300 62.300 64.151 -1.851 RESID 23 (I): CB 34.300 34.300 37.888 -3.588 RESID 23 (I): H 7.670 7.670 7.547 0.123 RESID 24 (K): N 120.000 120.000 119.564 0.436 RESID 24 (K): HA 3.090 3.090 4.133 -1.043 RESID 24 (K): C 175.400 175.400 178.533 -3.133 RESID 24 (K): CA 57.400 57.400 59.328 -1.928 RESID 24 (K): CB 29.600 29.600 31.822 -2.222 RESID 24 (K): H 8.060 8.060 8.076 -0.016 RESID 25 (A): N 119.000 119.000 122.817 -3.817 RESID 25 (A): HA 4.030 4.030 4.093 -0.063 RESID 25 (A): C 178.700 178.700 179.901 -1.201 RESID 25 (A): CA 52.300 52.300 55.132 -2.832 RESID 25 (A): CB 14.700 14.700 18.149 -3.449 RESID 25 (A): H 7.410 7.410 7.903 -0.493 RESID 26 (K): N 120.100 120.100 118.472 1.628 RESID 26 (K): HA 4.050 4.050 4.027 0.023 RESID 26 (K): C 177.600 177.600 179.149 -1.549 RESID 26 (K): CA 56.600 56.600 59.296 -2.696 RESID 26 (K): CB 29.600 29.600 32.339 -2.739 RESID 26 (K): H 7.760 7.760 8.295 -0.535 RESID 27 (M): N 120.900 120.900 120.130 0.770 RESID 27 (M): HA 4.220 4.220 4.284 -0.064 RESID 27 (M): C 175.900 175.900 178.974 -3.074 RESID 27 (M): CA 58.000 58.000 59.626 -1.626 RESID 27 (M): CB 30.600 30.600 33.013 -2.413 RESID 27 (M): H 8.620 8.620 8.518 0.102 RESID 28 (Q): N 119.700 119.700 117.858 1.842 RESID 28 (Q): HA 4.040 4.040 4.097 -0.057 RESID 28 (Q): C 175.500 175.500 178.211 -2.711 RESID 28 (Q): CA 56.700 56.700 58.811 -2.111 RESID 28 (Q): CB 25.700 25.700 27.964 -2.264 RESID 28 (Q): H 8.970 8.970 7.996 0.974 RESID 29 (A): N 120.900 120.900 123.029 -2.129 RESID 29 (A): HA 4.160 4.160 4.043 0.117 RESID 29 (A): C 177.500 177.500 179.791 -2.291 RESID 29 (A): CA 52.100 52.100 55.163 -3.062 RESID 29 (A): CB 14.800 14.800 18.068 -3.268 RESID 29 (A): H 7.940 7.940 8.184 -0.244 RESID 30 (S): N 112.900 112.900 115.387 -2.487 RESID 30 (S): HA 4.180 4.180 4.198 -0.018 RESID 30 (S): CA 58.900 58.900 61.708 -2.808 RESID 30 (S): CB 60.000 60.000 63.184 -3.184 RESID 30 (S): H 7.780 7.780 7.819 -0.039 RESID 31 (I): N 122.000 122.000 122.418 -0.418 RESID 31 (I): HA 3.850 3.850 3.739 0.111 RESID 31 (I): C 173.900 173.900 177.349 -3.449 RESID 31 (I): CA 61.500 61.500 64.923 -3.423 RESID 31 (I): CB 34.900 34.900 37.982 -3.082 RESID 31 (I): H 7.940 7.940 7.932 0.008 RESID 32 (E): N 121.800 121.800 117.260 4.540 RESID 32 (E): HA 4.030 4.030 4.222 -0.192 RESID 32 (E): C 175.200 175.200 178.209 -3.009 RESID 32 (E): CA 56.300 56.300 58.062 -1.762 RESID 32 (E): CB 26.500 26.500 29.844 -3.344 RESID 32 (E): H 8.140 8.140 8.050 0.090 RESID 33 (K): N 116.200 116.200 117.157 -0.957 RESID 33 (K): HA 4.380 4.380 4.414 -0.034 RESID 33 (K): C 173.800 173.800 177.656 -3.856 RESID 33 (K): CA 52.900 52.900 56.961 -4.061 RESID 33 (K): CB 29.500 29.500 33.982 -4.482 RESID 33 (K): H 7.350 7.350 7.956 -0.606 RESID 34 (G): N 107.400 107.400 104.921 2.479 RESID 34 (G): C 172.400 172.400 174.793 -2.393 RESID 34 (G): CA 42.600 42.600 45.544 -2.943 RESID 34 (G): H 7.830 7.830 8.096 -0.266 RESID 35 (G): N 109.200 109.200 110.411 -1.211 RESID 35 (G): C 169.500 169.500 174.997 -5.497 RESID 35 (G): CA 41.600 41.600 45.627 -4.027 RESID 35 (G): H 8.330 8.330 8.217 0.113 RESID 36 (S): N 112.700 112.700 116.351 -3.651 RESID 36 (S): HA 4.610 4.610 4.557 0.053 RESID 36 (S): C 171.000 171.000 173.349 -2.349 RESID 36 (S): CA 54.000 54.000 57.645 -3.645 RESID 36 (S): CB 62.300 62.300 62.251 0.049 RESID 36 (S): H 8.150 8.150 8.294 -0.144 RESID 37 (L): N 122.700 122.700 125.237 -2.537 RESID 37 (L): HA 4.160 4.160 4.499 -0.339 RESID 37 (L): C 173.600 173.600 175.068 -1.468 RESID 37 (L): CA 53.400 53.400 52.396 1.004 RESID 37 (L): CB 40.500 40.500 42.796 -2.296 RESID 37 (L): H 8.380 8.380 7.665 0.715 RESID 38 (P): HA 4.270 4.270 4.716 -0.446 RESID 38 (P): C 174.400 174.400 175.915 -1.515 RESID 38 (P): CA 61.400 61.400 62.536 -1.136 RESID 38 (P): CB 29.800 29.800 32.994 -3.194 RESID 39 (K): N 122.300 122.300 118.021 4.279 RESID 39 (K): HA 4.380 4.380 4.514 -0.134 RESID 39 (K): C 172.300 172.300 176.837 -4.537 RESID 39 (K): CA 53.700 53.700 56.494 -2.794 RESID 39 (K): CB 31.300 31.300 33.080 -1.780 RESID 39 (K): H 8.920 8.920 8.349 0.571 RESID 40 (V): N 118.500 118.500 122.897 -4.397 RESID 40 (V): HA 4.280 4.280 3.941 0.339 RESID 40 (V): C 173.600 173.600 177.242 -3.642 RESID 40 (V): CA 58.100 58.100 62.304 -4.204 RESID 40 (V): CB 31.400 31.400 32.399 -0.999 RESID 40 (V): H 7.000 7.000 7.984 -0.984 RESID 41 (E): N 131.800 131.800 129.356 2.444 RESID 41 (E): HA 3.950 3.950 3.685 0.265 RESID 41 (E): C 174.700 174.700 177.959 -3.259 RESID 41 (E): CA 57.700 57.700 59.427 -1.727 RESID 41 (E): CB 27.100 27.100 28.833 -1.733 RESID 41 (E): H 8.820 8.820 8.989 -0.169 RESID 42 (A): N 117.700 117.700 121.389 -3.689 RESID 42 (A): HA 3.790 3.790 4.116 -0.326 RESID 42 (A): C 178.000 178.000 179.895 -1.895 RESID 42 (A): CA 52.900 52.900 54.719 -1.819 RESID 42 (A): CB 15.400 15.400 18.041 -2.641 RESID 42 (A): H 8.630 8.630 8.475 0.155 RESID 43 (K): N 113.500 113.500 119.675 -6.175 RESID 43 (K): HA 4.090 4.090 4.124 -0.034 RESID 43 (K): C 176.600 176.600 178.877 -2.277 RESID 43 (K): CA 55.200 55.200 58.242 -3.042 RESID 43 (K): CB 30.000 30.000 32.033 -2.034 RESID 43 (K): H 6.530 6.530 7.615 -1.085 RESID 44 (F): N 123.600 123.600 121.954 1.646 RESID 44 (F): HA 3.940 3.940 4.314 -0.374 RESID 44 (F): C 173.300 173.300 177.488 -4.188 RESID 44 (F): CA 60.300 60.300 61.843 -1.543 RESID 44 (F): CB 36.700 36.700 39.279 -2.579 RESID 44 (F): H 8.610 8.610 8.529 0.081 RESID 45 (I): N 119.600 119.600 119.200 0.400 RESID 45 (I): HA 3.370 3.370 3.388 -0.018 RESID 45 (I): C 174.700 174.700 177.353 -2.653 RESID 45 (I): CA 63.500 63.500 65.457 -1.957 RESID 45 (I): CB 35.000 35.000 37.411 -2.411 RESID 45 (I): H 8.690 8.690 8.454 0.236 RESID 46 (N): N 115.900 115.900 119.042 -3.142 RESID 46 (N): HA 4.250 4.250 4.303 -0.052 RESID 46 (N): C 173.800 173.800 177.345 -3.545 RESID 46 (N): CA 53.800 53.800 56.400 -2.599 RESID 46 (N): CB 35.600 35.600 38.365 -2.765 RESID 46 (N): H 7.320 7.320 8.147 -0.827 RESID 47 (Y): N 120.900 120.900 120.482 0.418 RESID 47 (Y): HA 4.290 4.290 4.195 0.095 RESID 47 (Y): C 174.400 174.400 177.524 -3.124 RESID 47 (Y): CA 58.200 58.200 60.966 -2.766 RESID 47 (Y): CB 35.800 35.800 38.678 -2.878 RESID 47 (Y): H 7.840 7.840 8.184 -0.344 RESID 48 (V): N 117.800 117.800 119.566 -1.766 RESID 48 (V): HA 3.470 3.470 3.050 0.420 RESID 48 (V): C 176.300 176.300 177.870 -1.570 RESID 48 (V): CA 63.800 63.800 66.739 -2.939 RESID 48 (V): CB 28.400 28.400 31.393 -2.993 RESID 48 (V): H 8.260 8.260 8.288 -0.028 RESID 49 (K): N 119.700 119.700 118.236 1.464 RESID 49 (K): HA 3.950 3.950 3.897 0.053 RESID 49 (K): C 176.400 176.400 178.115 -1.715 RESID 49 (K): CA 57.600 57.600 58.718 -1.117 RESID 49 (K): CB 29.900 29.900 31.787 -1.887 RESID 49 (K): H 8.070 8.070 8.270 -0.200 RESID 50 (N): N 115.600 115.600 115.011 0.589 RESID 50 (N): HA 4.350 4.350 4.458 -0.108 RESID 50 (N): C 174.100 174.100 175.885 -1.785 RESID 50 (N): CA 53.000 53.000 55.278 -2.278 RESID 50 (N): CB 36.300 36.300 38.704 -2.404 RESID 50 (N): H 8.080 8.080 7.747 0.333 RESID 51 (C): N 115.800 115.800 115.767 0.033 RESID 51 (C): C 172.800 172.800 173.057 -0.257 RESID 51 (C): CA 58.800 58.800 59.301 -0.501 RESID 51 (C): CB 24.200 24.200 30.457 -6.257 RESID 51 (C): H 8.480 8.480 7.383 1.097 RESID 52 (F): N 112.700 112.700 119.881 -7.181 RESID 52 (F): HA 4.620 4.620 4.657 -0.037 RESID 52 (F): C 171.900 171.900 173.580 -1.680 RESID 52 (F): CA 54.600 54.600 57.396 -2.796 RESID 52 (F): CB 36.900 36.900 41.907 -5.007 RESID 52 (F): H 7.230 7.230 8.491 -1.261 RESID 53 (R): N 114.500 114.500 128.292 -13.792 RESID 53 (R): C 172.000 172.000 175.361 -3.361 RESID 53 (R): CA 53.900 53.900 55.632 -1.732 RESID 53 (R): CB 23.500 23.500 27.949 -4.449 RESID 53 (R): H 7.200 7.200 8.327 -1.127 RESID 54 (M): N 116.800 116.800 122.235 -5.435 RESID 54 (M): HA 4.430 4.430 4.460 -0.030 RESID 54 (M): C 172.600 172.600 177.383 -4.783 RESID 54 (M): CA 52.800 52.800 56.740 -3.940 RESID 54 (M): CB 31.500 31.500 33.247 -1.747 RESID 54 (M): H 6.770 6.770 8.427 -1.657 RESID 55 (T): N 110.800 110.800 109.386 1.414 RESID 55 (T): HA 4.280 4.280 4.504 -0.224 RESID 55 (T): C 171.800 171.800 174.308 -2.508 RESID 55 (T): CA 58.400 58.400 61.788 -3.388 RESID 55 (T): CB 67.400 67.400 69.676 -2.276 RESID 55 (T): H 8.480 8.480 8.615 -0.135 RESID 56 (D): N 123.800 123.800 124.661 -0.861 RESID 56 (D): HA 4.480 4.480 4.638 -0.158 RESID 56 (D): C 173.200 173.200 176.493 -3.293 RESID 56 (D): CA 51.600 51.600 55.164 -3.564 RESID 56 (D): CB 39.100 39.100 40.062 -0.962 RESID 56 (D): H 7.450 7.450 8.474 -1.024 RESID 57 (Q): N 126.600 126.600 123.768 2.832 RESID 57 (Q): HA 3.800 3.800 3.988 -0.188 RESID 57 (Q): C 175.400 175.400 177.035 -1.635 RESID 57 (Q): CA 56.600 56.600 58.990 -2.390 RESID 57 (Q): CB 25.600 25.600 28.681 -3.081 RESID 57 (Q): H 8.880 8.880 8.193 0.687 RESID 58 (E): N 119.400 119.400 119.041 0.359 RESID 58 (E): HA 3.980 3.980 4.134 -0.154 RESID 58 (E): C 175.900 175.900 178.130 -2.230 RESID 58 (E): CA 56.900 56.900 58.837 -1.937 RESID 58 (E): CB 26.300 26.300 28.726 -2.426 RESID 58 (E): H 8.220 8.220 8.705 -0.485 RESID 59 (A): N 123.300 123.300 122.347 0.953 RESID 59 (A): HA 4.100 4.100 4.240 -0.140 RESID 59 (A): C 177.400 177.400 179.690 -2.290 RESID 59 (A): CA 51.900 51.900 54.487 -2.587 RESID 59 (A): CB 15.900 15.900 18.534 -2.634 RESID 59 (A): H 7.710 7.710 7.565 0.145 RESID 60 (I): N 117.300 117.300 120.361 -3.061 RESID 60 (I): HA 3.500 3.500 3.779 -0.279 RESID 60 (I): C 175.100 175.100 178.211 -3.111 RESID 60 (I): CA 63.800 63.800 65.377 -1.577 RESID 60 (I): CB 34.800 34.800 38.178 -3.378 RESID 60 (I): H 8.130 8.130 8.435 -0.305 RESID 61 (Q): N 118.800 118.800 118.577 0.223 RESID 61 (Q): HA 4.180 4.180 4.482 -0.302 RESID 61 (Q): C 175.900 175.900 178.137 -2.237 RESID 61 (Q): CA 56.300 56.300 58.736 -2.436 RESID 61 (Q): CB 25.000 25.000 28.008 -3.008 RESID 61 (Q): H 8.000 8.000 8.583 -0.583 RESID 62 (D): N 121.000 121.000 121.563 -0.563 RESID 62 (D): HA 4.390 4.390 4.455 -0.065 RESID 62 (D): C 177.200 177.200 178.204 -1.004 RESID 62 (D): CA 55.000 55.000 57.331 -2.331 RESID 62 (D): CB 37.900 37.900 41.003 -3.103 RESID 62 (D): H 8.020 8.020 7.916 0.104 RESID 63 (L): N 120.700 120.700 121.594 -0.894 RESID 63 (L): HA 4.200 4.200 4.179 0.021 RESID 63 (L): C 175.600 175.600 178.642 -3.042 RESID 63 (L): CA 55.400 55.400 58.171 -2.771 RESID 63 (L): CB 39.400 39.400 41.955 -2.555 RESID 63 (L): H 8.220 8.220 8.174 0.046 RESID 64 (W): N 122.400 122.400 120.907 1.493 RESID 64 (W): HA 4.030 4.030 3.892 0.138 RESID 64 (W): C 173.500 173.500 177.840 -4.340 RESID 64 (W): CA 56.200 56.200 61.155 -4.955 RESID 64 (W): CB 26.800 26.800 28.737 -1.937 RESID 64 (W): H 8.890 8.890 8.685 0.205 RESID 65 (Q): N 116.700 116.700 118.158 -1.458 RESID 65 (Q): HA 3.290 3.290 3.650 -0.360 RESID 65 (Q): C 176.200 176.200 178.443 -2.243 RESID 65 (Q): CA 55.900 55.900 59.043 -3.143 RESID 65 (Q): CB 24.700 24.700 27.995 -3.295 RESID 65 (Q): H 8.310 8.310 8.046 0.264 RESID 66 (W): N 119.500 119.500 120.647 -1.147 RESID 66 (W): HA 4.010 4.010 4.336 -0.326 RESID 66 (W): C 175.100 175.100 178.995 -3.895 RESID 66 (W): CA 58.100 58.100 60.664 -2.564 RESID 66 (W): CB 24.600 24.600 29.510 -4.910 RESID 66 (W): H 7.750 7.750 8.627 -0.877 RESID 67 (R): N 122.300 122.300 120.489 1.811 RESID 67 (R): HA 4.050 4.050 4.091 -0.041 RESID 67 (R): C 177.800 177.800 178.666 -0.866 RESID 67 (R): CA 56.500 56.500 59.542 -3.042 RESID 67 (R): CB 25.300 25.300 30.157 -4.857 RESID 67 (R): H 8.640 8.640 8.046 0.594 RESID 68 (K): N 118.400 118.400 118.720 -0.320 RESID 68 (K): HA 3.390 3.390 4.190 -0.800 RESID 68 (K): C 173.800 173.800 177.445 -3.645 RESID 68 (K): CA 55.500 55.500 58.330 -2.830 RESID 68 (K): CB 28.000 28.000 31.419 -3.419 RESID 68 (K): H 7.860 7.860 8.114 -0.254 RESID 69 (S): N 114.500 114.500 114.456 0.044 RESID 69 (S): HA 4.200 4.200 4.265 -0.065 RESID 69 (S): C 170.300 170.300 174.266 -3.966 RESID 69 (S): CA 55.700 55.700 58.567 -2.867 RESID 69 (S): CB 61.500 61.500 63.246 -1.746 RESID 69 (S): H 7.060 7.060 7.530 -0.470 N HA C CA CB H RESID 3 (S): -1.531 0.176 -1.511 -1.679 -2.932 -0.054 RESID 4 (F): 1.945 -0.425 -1.676 -2.886 -3.559 0.229 RESID 5 (K): 1.668 -0.475 -2.751 -3.149 -2.877 -0.711 RESID 6 (K): 3.354 ----- -3.401 -2.401 ----- 0.130 RESID 7 (Q): -1.249 0.352 -1.565 -2.336 -1.951 0.164 RESID 8 (E): -0.295 -0.212 -2.781 -2.958 -2.699 -0.290 RESID 9 (K): -0.754 -0.358 -3.033 -1.704 -3.883 -0.098 RESID 10 (T): 3.322 0.355 -3.437 -5.122 -1.003 -0.294 RESID 11 (P): ----- -0.181 -2.956 -2.687 -3.193 ----- RESID 12 (K): 0.468 -0.402 ----- -2.637 -2.371 -0.034 RESID 13 (T): -2.951 -0.214 -2.984 -5.096 -1.532 -0.014 RESID 14 (P): ----- -0.266 -1.744 -2.410 -3.139 ----- RESID 15 (K): -2.160 -0.369 ----- -2.636 -4.575 -0.124 RESID 16 (G): -2.277 ----- -3.280 -3.127 ----- 0.105 RESID 17 (P): ----- -0.173 -2.423 -2.140 -3.356 ----- RESID 18 (S): 0.896 -0.386 -2.412 -2.766 -1.818 0.019 RESID 19 (S): 1.952 -0.191 -2.355 -0.867 -3.706 1.065 RESID 20 (V): -2.901 0.188 -2.897 -2.715 -2.329 -0.319 RESID 21 (E): -0.646 -0.227 -2.450 -2.973 -2.844 -0.443 RESID 22 (D): 1.101 -0.140 -2.361 -2.876 -2.917 -0.203 RESID 23 (I): 0.938 -0.634 -2.300 -1.851 -3.588 0.123 RESID 24 (K): 0.436 -1.043 -3.133 -1.928 -2.222 -0.016 RESID 25 (A): -3.817 -0.063 -1.201 -2.832 -3.449 -0.493 RESID 26 (K): 1.628 0.023 -1.549 -2.696 -2.739 -0.535 RESID 27 (M): 0.770 -0.064 -3.074 -1.626 -2.413 0.102 RESID 28 (Q): 1.842 -0.057 -2.711 -2.111 -2.264 0.974 RESID 29 (A): -2.129 0.117 -2.291 -3.062 -3.268 -0.244 RESID 30 (S): -2.487 -0.018 ----- -2.808 -3.184 -0.039 RESID 31 (I): -0.418 0.111 -3.449 -3.423 -3.082 0.008 RESID 32 (E): 4.540 -0.192 -3.009 -1.762 -3.344 0.090 RESID 33 (K): -0.957 -0.034 -3.856 -4.061 -4.482 -0.606 RESID 34 (G): 2.479 ----- -2.393 -2.943 ----- -0.266 RESID 35 (G): -1.211 ----- -5.497 -4.027 ----- 0.113 RESID 36 (S): -3.651 0.053 -2.349 -3.645 0.049 -0.144 RESID 37 (L): -2.537 -0.339 -1.468 1.004 -2.296 0.715 RESID 38 (P): ----- -0.446 -1.515 -1.136 -3.194 ----- RESID 39 (K): 4.279 -0.134 -4.537 -2.794 -1.780 0.571 RESID 40 (V): -4.397 0.339 -3.642 -4.204 -0.999 -0.984 RESID 41 (E): 2.444 0.265 -3.259 -1.727 -1.733 -0.169 RESID 42 (A): -3.689 -0.326 -1.895 -1.819 -2.641 0.155 RESID 43 (K): -6.175 -0.034 -2.277 -3.042 -2.034 -1.085 RESID 44 (F): 1.646 -0.374 -4.188 -1.543 -2.579 0.081 RESID 45 (I): 0.400 -0.018 -2.653 -1.957 -2.411 0.236 RESID 46 (N): -3.142 -0.052 -3.545 -2.599 -2.765 -0.827 RESID 47 (Y): 0.418 0.095 -3.124 -2.766 -2.878 -0.344 RESID 48 (V): -1.766 0.420 -1.570 -2.939 -2.993 -0.028 RESID 49 (K): 1.464 0.053 -1.715 -1.117 -1.887 -0.200 RESID 50 (N): 0.589 -0.108 -1.785 -2.278 -2.404 0.333 RESID 51 (C): 0.033 ----- -0.257 -0.501 -6.257 1.097 RESID 52 (F): -7.181 -0.037 -1.680 -2.796 -5.007 -1.261 RESID 53 (R): -13.792 ----- -3.361 -1.732 -4.449 -1.127 RESID 54 (M): -5.435 -0.030 -4.783 -3.940 -1.747 -1.657 RESID 55 (T): 1.414 -0.224 -2.508 -3.388 -2.276 -0.135 RESID 56 (D): -0.861 -0.158 -3.293 -3.564 -0.962 -1.024 RESID 57 (Q): 2.832 -0.188 -1.635 -2.390 -3.081 0.687 RESID 58 (E): 0.359 -0.154 -2.230 -1.937 -2.426 -0.485 RESID 59 (A): 0.953 -0.140 -2.290 -2.587 -2.634 0.145 RESID 60 (I): -3.061 -0.279 -3.111 -1.577 -3.378 -0.305 RESID 61 (Q): 0.223 -0.302 -2.237 -2.436 -3.008 -0.583 RESID 62 (D): -0.563 -0.065 -1.004 -2.331 -3.103 0.104 RESID 63 (L): -0.894 0.021 -3.042 -2.771 -2.555 0.046 RESID 64 (W): 1.493 0.138 -4.340 -4.955 -1.937 0.205 RESID 65 (Q): -1.458 -0.360 -2.243 -3.143 -3.295 0.264 RESID 66 (W): -1.147 -0.326 -3.895 -2.564 -4.910 -0.877 RESID 67 (R): 1.811 -0.041 -0.866 -3.042 -4.857 0.594 RESID 68 (K): -0.320 -0.800 -3.645 -2.830 -3.419 -0.254 RESID 69 (S): 0.044 -0.065 -3.966 -2.867 -1.746 -0.470 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 64 Average Difference: 0.589 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 65 Average Difference: 0.151 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 2.829 ppm Count: 65 Average Difference: 2.652 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 2.783 ppm Count: 68 Average Difference: 2.598 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 3.023 ppm Count: 64 Average Difference: 2.834 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 64 Average Difference: 0.130 +/- 0.533 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 121.554 0.846 RESID 2 (E): HA 4.130 4.130 4.463 -0.333 RESID 2 (E): C 173.800 173.800 175.744 -1.944 RESID 2 (E): CA 54.100 54.100 56.115 -2.015 RESID 2 (E): CB 27.300 27.300 30.073 -2.773 RESID 2 (E): H 8.490 8.490 8.914 -0.424 RESID 3 (S): N 116.300 116.300 113.185 3.115 RESID 3 (S): HA 4.240 4.240 4.364 -0.124 RESID 3 (S): C 171.500 171.500 173.983 -2.483 RESID 3 (S): CA 55.800 55.800 58.319 -2.519 RESID 3 (S): CB 60.900 60.900 63.841 -2.941 RESID 3 (S): H 8.210 8.210 7.852 0.358 RESID 4 (F): N 121.700 121.700 122.758 -1.058 RESID 4 (F): HA 4.480 4.480 4.427 0.053 RESID 4 (F): C 172.800 172.800 176.726 -3.926 RESID 4 (F): CA 55.000 55.000 58.629 -3.629 RESID 4 (F): CB 36.500 36.500 39.105 -2.605 RESID 4 (F): H 8.040 8.040 8.910 -0.870 RESID 5 (K): N 122.600 122.600 116.547 6.053 RESID 5 (K): HA 4.120 4.120 3.956 0.164 RESID 5 (K): C 173.400 173.400 175.890 -2.490 RESID 5 (K): CA 53.400 53.400 56.481 -3.081 RESID 5 (K): CB 30.100 30.100 32.127 -2.027 RESID 5 (K): H 7.990 7.990 8.288 -0.298 RESID 6 (K): N 122.800 122.800 120.270 2.530 RESID 6 (K): C 173.700 173.700 177.606 -3.906 RESID 6 (K): CA 53.700 53.700 57.322 -3.623 RESID 6 (K): H 8.160 8.160 8.597 -0.437 RESID 7 (Q): N 120.800 120.800 121.064 -0.264 RESID 7 (Q): HA 4.530 4.530 3.806 0.724 RESID 7 (Q): C 173.600 173.600 177.034 -3.434 RESID 7 (Q): CA 53.700 53.700 58.103 -4.403 RESID 7 (Q): CB 27.300 27.300 27.704 -0.405 RESID 7 (Q): H 8.240 8.240 8.942 -0.702 RESID 8 (E): N 121.400 121.400 115.904 5.496 RESID 8 (E): HA 4.200 4.200 3.895 0.305 RESID 8 (E): C 173.100 173.100 176.218 -3.118 RESID 8 (E): CA 52.900 52.900 57.838 -4.938 RESID 8 (E): CB 27.600 27.600 29.055 -1.455 RESID 8 (E): H 8.270 8.270 8.475 -0.205 RESID 9 (K): N 123.000 123.000 118.701 4.299 RESID 9 (K): HA 4.240 4.240 4.018 0.222 RESID 9 (K): C 173.700 173.700 175.688 -1.988 RESID 9 (K): CA 53.500 53.500 57.309 -3.809 RESID 9 (K): CB 30.100 30.100 30.415 -0.315 RESID 9 (K): H 8.390 8.390 8.271 0.119 RESID 10 (T): N 117.900 117.900 109.710 8.190 RESID 10 (T): HA 4.450 4.450 4.643 -0.193 RESID 10 (T): C 170.000 170.000 173.241 -3.241 RESID 10 (T): CA 57.000 57.000 59.872 -2.872 RESID 10 (T): CB 66.800 66.800 68.766 -1.966 RESID 10 (T): H 8.140 8.140 7.909 0.231 RESID 11 (P): HA 4.310 4.310 4.326 -0.016 RESID 11 (P): C 173.800 173.800 176.699 -2.899 RESID 11 (P): CA 60.400 60.400 63.503 -3.103 RESID 11 (P): CB 29.300 29.300 31.902 -2.602 RESID 12 (K): N 121.700 121.700 115.970 5.730 RESID 12 (K): HA 4.210 4.210 4.071 0.139 RESID 12 (K): CA 53.500 53.500 56.722 -3.222 RESID 12 (K): CB 30.200 30.200 31.664 -1.464 RESID 12 (K): H 8.380 8.380 7.868 0.512 RESID 13 (T): N 115.600 115.600 112.563 3.037 RESID 13 (T): HA 4.360 4.360 4.114 0.246 RESID 13 (T): C 169.800 169.800 172.810 -3.010 RESID 13 (T): CA 55.800 55.800 62.437 -6.637 RESID 13 (T): CB 67.800 67.800 67.615 0.185 RESID 13 (T): H 7.940 7.940 8.352 -0.412 RESID 14 (P): HA 4.390 4.390 4.448 -0.058 RESID 14 (P): C 174.000 174.000 176.988 -2.988 RESID 14 (P): CA 60.300 60.300 63.002 -2.702 RESID 14 (P): CB 29.200 29.200 32.272 -3.072 RESID 15 (K): N 121.700 121.700 122.396 -0.696 RESID 15 (K): HA 4.210 4.210 4.552 -0.342 RESID 15 (K): CA 53.500 53.500 55.782 -2.282 RESID 15 (K): CB 30.300 30.300 33.992 -3.692 RESID 15 (K): H 8.360 8.360 8.298 0.062 RESID 16 (G): N 110.100 110.100 111.650 -1.550 RESID 16 (G): C 168.900 168.900 171.880 -2.980 RESID 16 (G): CA 41.700 41.700 44.855 -3.155 RESID 16 (G): H 8.220 8.220 8.269 -0.049 RESID 17 (P): HA 4.380 4.380 4.635 -0.255 RESID 17 (P): C 174.600 174.600 177.480 -2.880 RESID 17 (P): CA 60.500 60.500 62.246 -1.746 RESID 17 (P): CB 29.400 29.400 32.459 -3.059 RESID 18 (S): N 116.500 116.500 118.392 -1.892 RESID 18 (S): HA 4.420 4.420 4.189 0.231 RESID 18 (S): C 171.300 171.300 174.286 -2.986 RESID 18 (S): CA 55.900 55.900 59.566 -3.666 RESID 18 (S): CB 61.400 61.400 62.574 -1.174 RESID 18 (S): H 8.520 8.520 8.665 -0.145 RESID 19 (S): N 117.700 117.700 116.425 1.275 RESID 19 (S): HA 4.370 4.370 4.475 -0.105 RESID 19 (S): C 172.600 172.600 174.187 -1.587 RESID 19 (S): CA 55.500 55.500 59.247 -3.747 RESID 19 (S): CB 61.400 61.400 64.231 -2.831 RESID 19 (S): H 8.490 8.490 8.173 0.317 RESID 20 (V): N 120.500 120.500 120.560 -0.060 RESID 20 (V): HA 3.490 3.490 4.285 -0.795 RESID 20 (V): C 174.300 174.300 176.385 -2.085 RESID 20 (V): CA 63.500 63.500 62.748 0.752 RESID 20 (V): CB 28.900 28.900 33.189 -4.289 RESID 20 (V): H 8.310 8.310 8.079 0.231 RESID 21 (E): N 118.700 118.700 121.178 -2.478 RESID 21 (E): HA 3.630 3.630 3.886 -0.256 RESID 21 (E): C 176.300 176.300 178.514 -2.214 RESID 21 (E): CA 56.900 56.900 59.468 -2.568 RESID 21 (E): CB 25.900 25.900 29.032 -3.132 RESID 21 (E): H 8.110 8.110 8.753 -0.643 RESID 22 (D): N 120.400 120.400 120.911 -0.511 RESID 22 (D): HA 4.260 4.260 4.311 -0.051 RESID 22 (D): C 175.600 175.600 178.130 -2.530 RESID 22 (D): CA 54.200 54.200 57.601 -3.401 RESID 22 (D): CB 37.900 37.900 40.689 -2.789 RESID 22 (D): H 7.810 7.810 7.728 0.082 RESID 23 (I): N 120.900 120.900 119.708 1.192 RESID 23 (I): HA 3.100 3.100 3.741 -0.641 RESID 23 (I): C 175.100 175.100 177.683 -2.583 RESID 23 (I): CA 62.300 62.300 63.776 -1.476 RESID 23 (I): CB 34.300 34.300 37.842 -3.542 RESID 23 (I): H 7.670 7.670 7.440 0.230 RESID 24 (K): N 120.000 120.000 120.382 -0.382 RESID 24 (K): HA 3.090 3.090 3.986 -0.896 RESID 24 (K): C 175.400 175.400 178.947 -3.547 RESID 24 (K): CA 57.400 57.400 59.400 -2.000 RESID 24 (K): CB 29.600 29.600 31.549 -1.949 RESID 24 (K): H 8.060 8.060 8.076 -0.016 RESID 25 (A): N 119.000 119.000 121.417 -2.417 RESID 25 (A): HA 4.030 4.030 4.086 -0.056 RESID 25 (A): C 178.700 178.700 180.114 -1.414 RESID 25 (A): CA 52.300 52.300 55.181 -2.881 RESID 25 (A): CB 14.700 14.700 18.172 -3.472 RESID 25 (A): H 7.410 7.410 8.066 -0.656 RESID 26 (K): N 120.100 120.100 118.207 1.893 RESID 26 (K): HA 4.050 4.050 4.029 0.021 RESID 26 (K): C 177.600 177.600 179.194 -1.594 RESID 26 (K): CA 56.600 56.600 59.576 -2.976 RESID 26 (K): CB 29.600 29.600 32.420 -2.820 RESID 26 (K): H 7.760 7.760 8.277 -0.517 RESID 27 (M): N 120.900 120.900 119.740 1.160 RESID 27 (M): HA 4.220 4.220 4.388 -0.169 RESID 27 (M): C 175.900 175.900 178.681 -2.781 RESID 27 (M): CA 58.000 58.000 59.229 -1.229 RESID 27 (M): CB 30.600 30.600 33.111 -2.511 RESID 27 (M): H 8.620 8.620 8.174 0.446 RESID 28 (Q): N 119.700 119.700 118.495 1.205 RESID 28 (Q): HA 4.040 4.040 4.208 -0.168 RESID 28 (Q): C 175.500 175.500 178.434 -2.934 RESID 28 (Q): CA 56.700 56.700 58.162 -1.462 RESID 28 (Q): CB 25.700 25.700 27.564 -1.864 RESID 28 (Q): H 8.970 8.970 8.841 0.129 RESID 29 (A): N 120.900 120.900 122.422 -1.522 RESID 29 (A): HA 4.160 4.160 4.055 0.105 RESID 29 (A): C 177.500 177.500 179.887 -2.387 RESID 29 (A): CA 52.100 52.100 55.054 -2.954 RESID 29 (A): CB 14.800 14.800 18.039 -3.239 RESID 29 (A): H 7.940 7.940 8.357 -0.417 RESID 30 (S): N 112.900 112.900 114.853 -1.953 RESID 30 (S): HA 4.180 4.180 4.230 -0.050 RESID 30 (S): CA 58.900 58.900 61.841 -2.941 RESID 30 (S): CB 60.000 60.000 63.181 -3.181 RESID 30 (S): H 7.780 7.780 7.780 -0.000 RESID 31 (I): N 122.000 122.000 122.466 -0.466 RESID 31 (I): HA 3.850 3.850 4.065 -0.215 RESID 31 (I): C 173.900 173.900 178.077 -4.177 RESID 31 (I): CA 61.500 61.500 64.344 -2.844 RESID 31 (I): CB 34.900 34.900 38.026 -3.126 RESID 31 (I): H 7.940 7.940 8.147 -0.207 RESID 32 (E): N 121.800 121.800 119.910 1.890 RESID 32 (E): HA 4.030 4.030 4.137 -0.107 RESID 32 (E): C 175.200 175.200 178.160 -2.960 RESID 32 (E): CA 56.300 56.300 58.701 -2.401 RESID 32 (E): CB 26.500 26.500 29.414 -2.914 RESID 32 (E): H 8.140 8.140 8.166 -0.026 RESID 33 (K): N 116.200 116.200 117.644 -1.444 RESID 33 (K): HA 4.380 4.380 4.384 -0.004 RESID 33 (K): C 173.800 173.800 176.831 -3.031 RESID 33 (K): CA 52.900 52.900 55.611 -2.711 RESID 33 (K): CB 29.500 29.500 32.297 -2.797 RESID 33 (K): H 7.350 7.350 8.179 -0.829 RESID 34 (G): N 107.400 107.400 106.798 0.602 RESID 34 (G): C 172.400 172.400 175.174 -2.774 RESID 34 (G): CA 42.600 42.600 44.852 -2.252 RESID 34 (G): H 7.830 7.830 7.657 0.173 RESID 35 (G): N 109.200 109.200 109.878 -0.678 RESID 35 (G): C 169.500 169.500 173.526 -4.026 RESID 35 (G): CA 41.600 41.600 44.404 -2.804 RESID 35 (G): H 8.330 8.330 8.501 -0.171 RESID 36 (S): N 112.700 112.700 112.481 0.219 RESID 36 (S): HA 4.610 4.610 4.534 0.076 RESID 36 (S): C 171.000 171.000 173.321 -2.321 RESID 36 (S): CA 54.000 54.000 57.258 -3.257 RESID 36 (S): CB 62.300 62.300 65.800 -3.500 RESID 36 (S): H 8.150 8.150 8.274 -0.124 RESID 37 (L): N 122.700 122.700 122.852 -0.152 RESID 37 (L): HA 4.160 4.160 4.491 -0.331 RESID 37 (L): C 173.600 173.600 175.048 -1.448 RESID 37 (L): CA 53.400 53.400 52.729 0.671 RESID 37 (L): CB 40.500 40.500 41.777 -1.277 RESID 37 (L): H 8.380 8.380 8.383 -0.003 RESID 38 (P): HA 4.270 4.270 4.469 -0.199 RESID 38 (P): C 174.400 174.400 176.100 -1.700 RESID 38 (P): CA 61.400 61.400 62.871 -1.472 RESID 38 (P): CB 29.800 29.800 32.814 -3.014 RESID 39 (K): N 122.300 122.300 119.499 2.801 RESID 39 (K): HA 4.380 4.380 4.251 0.129 RESID 39 (K): C 172.300 172.300 176.280 -3.980 RESID 39 (K): CA 53.700 53.700 56.999 -3.299 RESID 39 (K): CB 31.300 31.300 32.787 -1.487 RESID 39 (K): H 8.920 8.920 8.279 0.641 RESID 40 (V): N 118.500 118.500 123.306 -4.806 RESID 40 (V): HA 4.280 4.280 4.201 0.079 RESID 40 (V): C 173.600 173.600 177.426 -3.826 RESID 40 (V): CA 58.100 58.100 61.879 -3.779 RESID 40 (V): CB 31.400 31.400 32.417 -1.018 RESID 40 (V): H 7.000 7.000 7.784 -0.784 RESID 41 (E): N 131.800 131.800 130.482 1.318 RESID 41 (E): HA 3.950 3.950 4.299 -0.349 RESID 41 (E): C 174.700 174.700 178.005 -3.305 RESID 41 (E): CA 57.700 57.700 60.048 -2.348 RESID 41 (E): CB 27.100 27.100 29.048 -1.948 RESID 41 (E): H 8.820 8.820 9.157 -0.337 RESID 42 (A): N 117.700 117.700 121.932 -4.232 RESID 42 (A): HA 3.790 3.790 4.202 -0.412 RESID 42 (A): C 178.000 178.000 180.076 -2.076 RESID 42 (A): CA 52.900 52.900 55.093 -2.193 RESID 42 (A): CB 15.400 15.400 18.203 -2.803 RESID 42 (A): H 8.630 8.630 8.667 -0.037 RESID 43 (K): N 113.500 113.500 119.252 -5.752 RESID 43 (K): HA 4.090 4.090 4.260 -0.170 RESID 43 (K): C 176.600 176.600 178.815 -2.215 RESID 43 (K): CA 55.200 55.200 58.037 -2.837 RESID 43 (K): CB 30.000 30.000 32.174 -2.174 RESID 43 (K): H 6.530 6.530 7.648 -1.118 RESID 44 (F): N 123.600 123.600 122.577 1.023 RESID 44 (F): HA 3.940 3.940 4.343 -0.403 RESID 44 (F): C 173.300 173.300 177.577 -4.277 RESID 44 (F): CA 60.300 60.300 62.005 -1.705 RESID 44 (F): CB 36.700 36.700 39.435 -2.735 RESID 44 (F): H 8.610 8.610 8.706 -0.096 RESID 45 (I): N 119.600 119.600 118.779 0.821 RESID 45 (I): HA 3.370 3.370 3.400 -0.030 RESID 45 (I): C 174.700 174.700 177.405 -2.705 RESID 45 (I): CA 63.500 63.500 65.463 -1.963 RESID 45 (I): CB 35.000 35.000 37.436 -2.436 RESID 45 (I): H 8.690 8.690 8.922 -0.232 RESID 46 (N): N 115.900 115.900 119.250 -3.350 RESID 46 (N): HA 4.250 4.250 4.323 -0.073 RESID 46 (N): C 173.800 173.800 177.102 -3.302 RESID 46 (N): CA 53.800 53.800 56.435 -2.635 RESID 46 (N): CB 35.600 35.600 38.311 -2.711 RESID 46 (N): H 7.320 7.320 7.942 -0.622 RESID 47 (Y): N 120.900 120.900 120.818 0.082 RESID 47 (Y): HA 4.290 4.290 4.186 0.104 RESID 47 (Y): C 174.400 174.400 177.657 -3.257 RESID 47 (Y): CA 58.200 58.200 61.661 -3.461 RESID 47 (Y): CB 35.800 35.800 38.444 -2.644 RESID 47 (Y): H 7.840 7.840 8.484 -0.644 RESID 48 (V): N 117.800 117.800 120.632 -2.832 RESID 48 (V): HA 3.470 3.470 3.244 0.226 RESID 48 (V): C 176.300 176.300 177.611 -1.311 RESID 48 (V): CA 63.800 63.800 67.179 -3.379 RESID 48 (V): CB 28.400 28.400 31.175 -2.775 RESID 48 (V): H 8.260 8.260 8.461 -0.201 RESID 49 (K): N 119.700 119.700 118.401 1.299 RESID 49 (K): HA 3.950 3.950 3.789 0.161 RESID 49 (K): C 176.400 176.400 178.782 -2.382 RESID 49 (K): CA 57.600 57.600 59.304 -1.704 RESID 49 (K): CB 29.900 29.900 32.072 -2.172 RESID 49 (K): H 8.070 8.070 8.062 0.008 RESID 50 (N): N 115.600 115.600 117.156 -1.556 RESID 50 (N): HA 4.350 4.350 4.462 -0.112 RESID 50 (N): C 174.100 174.100 177.005 -2.905 RESID 50 (N): CA 53.000 53.000 55.451 -2.451 RESID 50 (N): CB 36.300 36.300 38.564 -2.264 RESID 50 (N): H 8.080 8.080 8.159 -0.079 RESID 51 (C): N 115.800 115.800 116.983 -1.183 RESID 51 (C): C 172.800 172.800 173.540 -0.740 RESID 51 (C): CA 58.800 58.800 62.330 -3.530 RESID 51 (C): CB 24.200 24.200 29.177 -4.977 RESID 51 (C): H 8.480 8.480 7.594 0.886 RESID 52 (F): N 112.700 112.700 117.397 -4.697 RESID 52 (F): HA 4.620 4.620 4.563 0.057 RESID 52 (F): C 171.900 171.900 173.783 -1.883 RESID 52 (F): CA 54.600 54.600 57.568 -2.968 RESID 52 (F): CB 36.900 36.900 41.412 -4.512 RESID 52 (F): H 7.230 7.230 8.604 -1.374 RESID 53 (R): N 114.500 114.500 128.823 -14.323 RESID 53 (R): C 172.000 172.000 174.842 -2.842 RESID 53 (R): CA 53.900 53.900 55.918 -2.018 RESID 53 (R): CB 23.500 23.500 28.401 -4.901 RESID 53 (R): H 7.200 7.200 8.469 -1.269 RESID 54 (M): N 116.800 116.800 123.978 -7.178 RESID 54 (M): HA 4.430 4.430 3.854 0.576 RESID 54 (M): C 172.600 172.600 177.336 -4.736 RESID 54 (M): CA 52.800 52.800 58.494 -5.694 RESID 54 (M): CB 31.500 31.500 32.749 -1.249 RESID 54 (M): H 6.770 6.770 7.798 -1.028 RESID 55 (T): N 110.800 110.800 112.142 -1.342 RESID 55 (T): HA 4.280 4.280 3.815 0.465 RESID 55 (T): C 171.800 171.800 173.700 -1.900 RESID 55 (T): CA 58.400 58.400 64.164 -5.764 RESID 55 (T): CB 67.400 67.400 68.245 -0.845 RESID 55 (T): H 8.480 8.480 8.160 0.320 RESID 56 (D): N 123.800 123.800 123.137 0.663 RESID 56 (D): HA 4.480 4.480 4.474 0.006 RESID 56 (D): C 173.200 173.200 176.828 -3.628 RESID 56 (D): CA 51.600 51.600 54.777 -3.177 RESID 56 (D): CB 39.100 39.100 40.494 -1.394 RESID 56 (D): H 7.450 7.450 8.080 -0.630 RESID 57 (Q): N 126.600 126.600 124.544 2.056 RESID 57 (Q): HA 3.800 3.800 3.880 -0.080 RESID 57 (Q): C 175.400 175.400 177.239 -1.839 RESID 57 (Q): CA 56.600 56.600 59.501 -2.901 RESID 57 (Q): CB 25.600 25.600 28.515 -2.915 RESID 57 (Q): H 8.880 8.880 8.445 0.435 RESID 58 (E): N 119.400 119.400 118.943 0.457 RESID 58 (E): HA 3.980 3.980 4.090 -0.110 RESID 58 (E): C 175.900 175.900 178.005 -2.105 RESID 58 (E): CA 56.900 56.900 58.856 -1.956 RESID 58 (E): CB 26.300 26.300 28.686 -2.386 RESID 58 (E): H 8.220 8.220 8.708 -0.488 RESID 59 (A): N 123.300 123.300 122.228 1.072 RESID 59 (A): HA 4.100 4.100 4.217 -0.117 RESID 59 (A): C 177.400 177.400 179.632 -2.232 RESID 59 (A): CA 51.900 51.900 54.467 -2.567 RESID 59 (A): CB 15.900 15.900 18.621 -2.721 RESID 59 (A): H 7.710 7.710 7.548 0.162 RESID 60 (I): N 117.300 117.300 120.089 -2.789 RESID 60 (I): HA 3.500 3.500 3.576 -0.076 RESID 60 (I): C 175.100 175.100 177.914 -2.814 RESID 60 (I): CA 63.800 63.800 65.545 -1.745 RESID 60 (I): CB 34.800 34.800 37.890 -3.090 RESID 60 (I): H 8.130 8.130 8.386 -0.256 RESID 61 (Q): N 118.800 118.800 118.535 0.265 RESID 61 (Q): HA 4.180 4.180 4.076 0.104 RESID 61 (Q): C 175.900 175.900 178.143 -2.243 RESID 61 (Q): CA 56.300 56.300 58.694 -2.394 RESID 61 (Q): CB 25.000 25.000 27.891 -2.891 RESID 61 (Q): H 8.000 8.000 8.620 -0.620 RESID 62 (D): N 121.000 121.000 121.380 -0.380 RESID 62 (D): HA 4.390 4.390 4.567 -0.177 RESID 62 (D): C 177.200 177.200 178.590 -1.390 RESID 62 (D): CA 55.000 55.000 57.163 -2.163 RESID 62 (D): CB 37.900 37.900 40.999 -3.099 RESID 62 (D): H 8.020 8.020 7.755 0.265 RESID 63 (L): N 120.700 120.700 121.673 -0.973 RESID 63 (L): HA 4.200 4.200 4.286 -0.086 RESID 63 (L): C 175.600 175.600 178.731 -3.131 RESID 63 (L): CA 55.400 55.400 57.824 -2.424 RESID 63 (L): CB 39.400 39.400 42.185 -2.785 RESID 63 (L): H 8.220 8.220 8.499 -0.279 RESID 64 (W): N 122.400 122.400 120.109 2.291 RESID 64 (W): HA 4.030 4.030 4.103 -0.073 RESID 64 (W): C 173.500 173.500 178.855 -5.355 RESID 64 (W): CA 56.200 56.200 59.978 -3.778 RESID 64 (W): CB 26.800 26.800 28.350 -1.550 RESID 64 (W): H 8.890 8.890 8.507 0.383 RESID 65 (Q): N 116.700 116.700 117.317 -0.617 RESID 65 (Q): HA 3.290 3.290 4.093 -0.803 RESID 65 (Q): C 176.200 176.200 178.869 -2.669 RESID 65 (Q): CA 55.900 55.900 58.571 -2.671 RESID 65 (Q): CB 24.700 24.700 27.864 -3.164 RESID 65 (Q): H 8.310 8.310 8.306 0.004 RESID 66 (W): N 119.500 119.500 122.644 -3.144 RESID 66 (W): HA 4.010 4.010 4.261 -0.251 RESID 66 (W): C 175.100 175.100 178.027 -2.927 RESID 66 (W): CA 58.100 58.100 60.312 -2.212 RESID 66 (W): CB 24.600 24.600 29.872 -5.272 RESID 66 (W): H 7.750 7.750 8.495 -0.745 RESID 67 (R): N 122.300 122.300 117.589 4.711 RESID 67 (R): HA 4.050 4.050 3.956 0.094 RESID 67 (R): C 177.800 177.800 178.858 -1.058 RESID 67 (R): CA 56.500 56.500 58.611 -2.111 RESID 67 (R): CB 25.300 25.300 30.142 -4.842 RESID 67 (R): H 8.640 8.640 8.539 0.101 RESID 68 (K): N 118.400 118.400 117.880 0.520 RESID 68 (K): HA 3.390 3.390 4.263 -0.873 RESID 68 (K): C 173.800 173.800 177.562 -3.762 RESID 68 (K): CA 55.500 55.500 58.038 -2.538 RESID 68 (K): CB 28.000 28.000 32.154 -4.154 RESID 68 (K): H 7.860 7.860 8.298 -0.438 RESID 69 (S): N 114.500 114.500 114.657 -0.157 RESID 69 (S): HA 4.200 4.200 4.368 -0.168 RESID 69 (S): C 170.300 170.300 174.151 -3.851 RESID 69 (S): CA 55.700 55.700 58.833 -3.132 RESID 69 (S): CB 61.500 61.500 63.365 -1.865 RESID 69 (S): H 7.060 7.060 7.707 -0.647 N HA C CA CB H RESID 3 (S): 3.115 -0.124 -2.483 -2.519 -2.941 0.358 RESID 4 (F): -1.058 0.053 -3.926 -3.629 -2.605 -0.870 RESID 5 (K): 6.053 0.164 -2.490 -3.081 -2.027 -0.298 RESID 6 (K): 2.530 ----- -3.906 -3.623 ----- -0.437 RESID 7 (Q): -0.264 0.724 -3.434 -4.403 -0.405 -0.702 RESID 8 (E): 5.496 0.305 -3.118 -4.938 -1.455 -0.205 RESID 9 (K): 4.299 0.222 -1.988 -3.809 -0.315 0.119 RESID 10 (T): 8.190 -0.193 -3.241 -2.872 -1.966 0.231 RESID 11 (P): ----- -0.016 -2.899 -3.103 -2.602 ----- RESID 12 (K): 5.730 0.139 ----- -3.222 -1.464 0.512 RESID 13 (T): 3.037 0.246 -3.010 -6.637 0.185 -0.412 RESID 14 (P): ----- -0.058 -2.988 -2.702 -3.072 ----- RESID 15 (K): -0.696 -0.342 ----- -2.282 -3.692 0.062 RESID 16 (G): -1.550 ----- -2.980 -3.155 ----- -0.049 RESID 17 (P): ----- -0.255 -2.880 -1.746 -3.059 ----- RESID 18 (S): -1.892 0.231 -2.986 -3.666 -1.174 -0.145 RESID 19 (S): 1.275 -0.105 -1.587 -3.747 -2.831 0.317 RESID 20 (V): -0.060 -0.795 -2.085 0.752 -4.289 0.231 RESID 21 (E): -2.478 -0.256 -2.214 -2.568 -3.132 -0.643 RESID 22 (D): -0.511 -0.051 -2.530 -3.401 -2.789 0.082 RESID 23 (I): 1.192 -0.641 -2.583 -1.476 -3.542 0.230 RESID 24 (K): -0.382 -0.896 -3.547 -2.000 -1.949 -0.016 RESID 25 (A): -2.417 -0.056 -1.414 -2.881 -3.472 -0.656 RESID 26 (K): 1.893 0.021 -1.594 -2.976 -2.820 -0.517 RESID 27 (M): 1.160 -0.169 -2.781 -1.229 -2.511 0.446 RESID 28 (Q): 1.205 -0.168 -2.934 -1.462 -1.864 0.129 RESID 29 (A): -1.522 0.105 -2.387 -2.954 -3.239 -0.417 RESID 30 (S): -1.953 -0.050 ----- -2.941 -3.181 -0.000 RESID 31 (I): -0.466 -0.215 -4.177 -2.844 -3.126 -0.207 RESID 32 (E): 1.890 -0.107 -2.960 -2.401 -2.914 -0.026 RESID 33 (K): -1.444 -0.004 -3.031 -2.711 -2.797 -0.829 RESID 34 (G): 0.602 ----- -2.774 -2.252 ----- 0.173 RESID 35 (G): -0.678 ----- -4.026 -2.804 ----- -0.171 RESID 36 (S): 0.219 0.076 -2.321 -3.257 -3.500 -0.124 RESID 37 (L): -0.152 -0.331 -1.448 0.671 -1.277 -0.003 RESID 38 (P): ----- -0.199 -1.700 -1.472 -3.014 ----- RESID 39 (K): 2.801 0.129 -3.980 -3.299 -1.487 0.641 RESID 40 (V): -4.806 0.079 -3.826 -3.779 -1.018 -0.784 RESID 41 (E): 1.318 -0.349 -3.305 -2.348 -1.948 -0.337 RESID 42 (A): -4.232 -0.412 -2.076 -2.193 -2.803 -0.037 RESID 43 (K): -5.752 -0.170 -2.215 -2.837 -2.174 -1.118 RESID 44 (F): 1.023 -0.403 -4.277 -1.705 -2.735 -0.096 RESID 45 (I): 0.821 -0.030 -2.705 -1.963 -2.436 -0.232 RESID 46 (N): -3.350 -0.073 -3.302 -2.635 -2.711 -0.622 RESID 47 (Y): 0.082 0.104 -3.257 -3.461 -2.644 -0.644 RESID 48 (V): -2.832 0.226 -1.311 -3.379 -2.775 -0.201 RESID 49 (K): 1.299 0.161 -2.382 -1.704 -2.172 0.008 RESID 50 (N): -1.556 -0.112 -2.905 -2.451 -2.264 -0.079 RESID 51 (C): -1.183 ----- -0.740 -3.530 -4.977 0.886 RESID 52 (F): -4.697 0.057 -1.883 -2.968 -4.512 -1.374 RESID 53 (R): -14.323 ----- -2.842 -2.018 -4.901 -1.269 RESID 54 (M): -7.178 0.576 -4.736 -5.694 -1.249 -1.028 RESID 55 (T): -1.342 0.465 -1.900 -5.764 -0.845 0.320 RESID 56 (D): 0.663 0.006 -3.628 -3.177 -1.394 -0.630 RESID 57 (Q): 2.056 -0.080 -1.839 -2.901 -2.915 0.435 RESID 58 (E): 0.457 -0.110 -2.105 -1.956 -2.386 -0.488 RESID 59 (A): 1.072 -0.117 -2.232 -2.567 -2.721 0.162 RESID 60 (I): -2.789 -0.076 -2.814 -1.745 -3.090 -0.256 RESID 61 (Q): 0.265 0.104 -2.243 -2.394 -2.891 -0.620 RESID 62 (D): -0.380 -0.177 -1.390 -2.163 -3.099 0.265 RESID 63 (L): -0.973 -0.086 -3.131 -2.424 -2.785 -0.279 RESID 64 (W): 2.291 -0.073 -5.355 -3.778 -1.550 0.383 RESID 65 (Q): -0.617 -0.803 -2.669 -2.671 -3.164 0.004 RESID 66 (W): -3.144 -0.251 -2.927 -2.212 -5.272 -0.745 RESID 67 (R): 4.711 0.094 -1.058 -2.111 -4.842 0.101 RESID 68 (K): 0.520 -0.873 -3.762 -2.538 -4.154 -0.438 RESID 69 (S): -0.157 -0.168 -3.851 -3.132 -1.865 -0.647 DATA CS_STAT_INFO N RMS: 3.301 ppm Count: 64 Average Difference: 0.136 +/- 3.324 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 65 Average Difference: 0.103 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 2.898 ppm Count: 65 Average Difference: 2.754 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 3.010 ppm Count: 68 Average Difference: 2.777 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 2.838 ppm Count: 64 Average Difference: 2.615 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 64 Average Difference: 0.203 +/- 0.468 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 119.262 3.138 RESID 2 (E): HA 4.130 4.130 4.111 0.019 RESID 2 (E): C 173.800 173.800 175.517 -1.717 RESID 2 (E): CA 54.100 54.100 57.123 -3.023 RESID 2 (E): CB 27.300 27.300 29.319 -2.018 RESID 2 (E): H 8.490 8.490 8.577 -0.087 RESID 3 (S): N 116.300 116.300 113.882 2.418 RESID 3 (S): HA 4.240 4.240 4.556 -0.316 RESID 3 (S): C 171.500 171.500 175.056 -3.556 RESID 3 (S): CA 55.800 55.800 58.198 -2.398 RESID 3 (S): CB 60.900 60.900 64.026 -3.126 RESID 3 (S): H 8.210 8.210 7.666 0.544 RESID 4 (F): N 121.700 121.700 120.431 1.269 RESID 4 (F): HA 4.480 4.480 4.279 0.201 RESID 4 (F): C 172.800 172.800 175.255 -2.455 RESID 4 (F): CA 55.000 55.000 58.933 -3.933 RESID 4 (F): CB 36.500 36.500 38.059 -1.558 RESID 4 (F): H 8.040 8.040 8.738 -0.698 RESID 5 (K): N 122.600 122.600 118.440 4.160 RESID 5 (K): HA 4.120 4.120 4.070 0.050 RESID 5 (K): C 173.400 173.400 177.320 -3.920 RESID 5 (K): CA 53.400 53.400 57.251 -3.850 RESID 5 (K): CB 30.100 30.100 33.026 -2.926 RESID 5 (K): H 7.990 7.990 8.222 -0.232 RESID 6 (K): N 122.800 122.800 120.904 1.896 RESID 6 (K): C 173.700 173.700 175.699 -1.999 RESID 6 (K): CA 53.700 53.700 55.858 -2.158 RESID 6 (K): H 8.160 8.160 8.197 -0.037 RESID 7 (Q): N 120.800 120.800 120.279 0.521 RESID 7 (Q): HA 4.530 4.530 4.483 0.047 RESID 7 (Q): C 173.600 173.600 174.910 -1.310 RESID 7 (Q): CA 53.700 53.700 54.971 -1.271 RESID 7 (Q): CB 27.300 27.300 30.041 -2.741 RESID 7 (Q): H 8.240 8.240 7.855 0.385 RESID 8 (E): N 121.400 121.400 120.279 1.121 RESID 8 (E): HA 4.200 4.200 4.631 -0.431 RESID 8 (E): C 173.100 173.100 175.487 -2.387 RESID 8 (E): CA 52.900 52.900 55.627 -2.727 RESID 8 (E): CB 27.600 27.600 31.054 -3.454 RESID 8 (E): H 8.270 8.270 8.261 0.009 RESID 9 (K): N 123.000 123.000 119.317 3.683 RESID 9 (K): HA 4.240 4.240 4.444 -0.204 RESID 9 (K): C 173.700 173.700 175.859 -2.159 RESID 9 (K): CA 53.500 53.500 56.617 -3.117 RESID 9 (K): CB 30.100 30.100 33.104 -3.004 RESID 9 (K): H 8.390 8.390 8.463 -0.073 RESID 10 (T): N 117.900 117.900 113.968 3.932 RESID 10 (T): HA 4.450 4.450 4.164 0.286 RESID 10 (T): C 170.000 170.000 172.763 -2.763 RESID 10 (T): CA 57.000 57.000 61.742 -4.742 RESID 10 (T): CB 66.800 66.800 67.737 -0.937 RESID 10 (T): H 8.140 8.140 8.083 0.057 RESID 11 (P): HA 4.310 4.310 4.321 -0.011 RESID 11 (P): C 173.800 173.800 176.917 -3.117 RESID 11 (P): CA 60.400 60.400 63.988 -3.588 RESID 11 (P): CB 29.300 29.300 31.913 -2.613 RESID 12 (K): N 121.700 121.700 120.141 1.559 RESID 12 (K): HA 4.210 4.210 4.480 -0.270 RESID 12 (K): CA 53.500 53.500 56.034 -2.534 RESID 12 (K): CB 30.200 30.200 33.085 -2.885 RESID 12 (K): H 8.380 8.380 7.615 0.765 RESID 13 (T): N 115.600 115.600 116.754 -1.154 RESID 13 (T): HA 4.360 4.360 4.652 -0.292 RESID 13 (T): C 169.800 169.800 173.851 -4.051 RESID 13 (T): CA 55.800 55.800 59.891 -4.091 RESID 13 (T): CB 67.800 67.800 68.365 -0.565 RESID 13 (T): H 7.940 7.940 8.153 -0.213 RESID 14 (P): HA 4.390 4.390 4.594 -0.204 RESID 14 (P): C 174.000 174.000 176.117 -2.117 RESID 14 (P): CA 60.300 60.300 62.559 -2.259 RESID 14 (P): CB 29.200 29.200 30.908 -1.708 RESID 15 (K): N 121.700 121.700 123.135 -1.435 RESID 15 (K): HA 4.210 4.210 4.371 -0.161 RESID 15 (K): CA 53.500 53.500 55.908 -2.408 RESID 15 (K): CB 30.300 30.300 32.874 -2.574 RESID 15 (K): H 8.360 8.360 7.954 0.406 RESID 16 (G): N 110.100 110.100 109.874 0.226 RESID 16 (G): C 168.900 168.900 173.296 -4.396 RESID 16 (G): CA 41.700 41.700 44.516 -2.816 RESID 16 (G): H 8.220 8.220 8.488 -0.268 RESID 17 (P): HA 4.380 4.380 4.526 -0.146 RESID 17 (P): C 174.600 174.600 176.417 -1.817 RESID 17 (P): CA 60.500 60.500 62.685 -2.185 RESID 17 (P): CB 29.400 29.400 32.594 -3.194 RESID 18 (S): N 116.500 116.500 111.769 4.731 RESID 18 (S): HA 4.420 4.420 4.634 -0.214 RESID 18 (S): C 171.300 171.300 174.313 -3.013 RESID 18 (S): CA 55.900 55.900 59.188 -3.288 RESID 18 (S): CB 61.400 61.400 63.935 -2.535 RESID 18 (S): H 8.520 8.520 8.316 0.204 RESID 19 (S): N 117.700 117.700 115.606 2.094 RESID 19 (S): HA 4.370 4.370 4.604 -0.234 RESID 19 (S): C 172.600 172.600 175.317 -2.717 RESID 19 (S): CA 55.500 55.500 56.883 -1.383 RESID 19 (S): CB 61.400 61.400 65.377 -3.977 RESID 19 (S): H 8.490 8.490 7.620 0.870 RESID 20 (V): N 120.500 120.500 123.671 -3.171 RESID 20 (V): HA 3.490 3.490 3.551 -0.061 RESID 20 (V): C 174.300 174.300 177.598 -3.298 RESID 20 (V): CA 63.500 63.500 65.593 -2.093 RESID 20 (V): CB 28.900 28.900 31.349 -2.450 RESID 20 (V): H 8.310 8.310 8.551 -0.241 RESID 21 (E): N 118.700 118.700 118.615 0.085 RESID 21 (E): HA 3.630 3.630 3.867 -0.237 RESID 21 (E): C 176.300 176.300 178.923 -2.623 RESID 21 (E): CA 56.900 56.900 59.174 -2.274 RESID 21 (E): CB 25.900 25.900 28.782 -2.882 RESID 21 (E): H 8.110 8.110 8.591 -0.481 RESID 22 (D): N 120.400 120.400 119.907 0.493 RESID 22 (D): HA 4.260 4.260 4.372 -0.112 RESID 22 (D): C 175.600 175.600 177.608 -2.008 RESID 22 (D): CA 54.200 54.200 57.850 -3.650 RESID 22 (D): CB 37.900 37.900 40.891 -2.991 RESID 22 (D): H 7.810 7.810 8.156 -0.346 RESID 23 (I): N 120.900 120.900 119.618 1.282 RESID 23 (I): HA 3.100 3.100 3.856 -0.756 RESID 23 (I): C 175.100 175.100 177.337 -2.237 RESID 23 (I): CA 62.300 62.300 64.152 -1.852 RESID 23 (I): CB 34.300 34.300 37.995 -3.695 RESID 23 (I): H 7.670 7.670 7.909 -0.239 RESID 24 (K): N 120.000 120.000 119.915 0.085 RESID 24 (K): HA 3.090 3.090 3.883 -0.793 RESID 24 (K): C 175.400 175.400 178.662 -3.262 RESID 24 (K): CA 57.400 57.400 60.215 -2.815 RESID 24 (K): CB 29.600 29.600 31.908 -2.308 RESID 24 (K): H 8.060 8.060 8.206 -0.146 RESID 25 (A): N 119.000 119.000 120.981 -1.981 RESID 25 (A): HA 4.030 4.030 4.160 -0.130 RESID 25 (A): C 178.700 178.700 180.025 -1.325 RESID 25 (A): CA 52.300 52.300 55.070 -2.770 RESID 25 (A): CB 14.700 14.700 18.278 -3.578 RESID 25 (A): H 7.410 7.410 7.892 -0.482 RESID 26 (K): N 120.100 120.100 118.785 1.315 RESID 26 (K): HA 4.050 4.050 4.139 -0.089 RESID 26 (K): C 177.600 177.600 179.158 -1.558 RESID 26 (K): CA 56.600 56.600 59.217 -2.617 RESID 26 (K): CB 29.600 29.600 32.424 -2.824 RESID 26 (K): H 7.760 7.760 8.052 -0.292 RESID 27 (M): N 120.900 120.900 119.411 1.489 RESID 27 (M): HA 4.220 4.220 4.204 0.016 RESID 27 (M): C 175.900 175.900 178.503 -2.603 RESID 27 (M): CA 58.000 58.000 57.761 0.239 RESID 27 (M): CB 30.600 30.600 31.667 -1.067 RESID 27 (M): H 8.620 8.620 8.504 0.116 RESID 28 (Q): N 119.700 119.700 118.387 1.313 RESID 28 (Q): HA 4.040 4.040 4.094 -0.054 RESID 28 (Q): C 175.500 175.500 178.249 -2.749 RESID 28 (Q): CA 56.700 56.700 58.868 -2.168 RESID 28 (Q): CB 25.700 25.700 27.909 -2.208 RESID 28 (Q): H 8.970 8.970 8.372 0.598 RESID 29 (A): N 120.900 120.900 122.201 -1.301 RESID 29 (A): HA 4.160 4.160 4.090 0.070 RESID 29 (A): C 177.500 177.500 180.021 -2.521 RESID 29 (A): CA 52.100 52.100 55.135 -3.035 RESID 29 (A): CB 14.800 14.800 18.149 -3.349 RESID 29 (A): H 7.940 7.940 7.986 -0.046 RESID 30 (S): N 112.900 112.900 114.285 -1.385 RESID 30 (S): HA 4.180 4.180 4.246 -0.066 RESID 30 (S): CA 58.900 58.900 61.984 -3.084 RESID 30 (S): CB 60.000 60.000 63.192 -3.192 RESID 30 (S): H 7.780 7.780 7.889 -0.109 RESID 31 (I): N 122.000 122.000 121.865 0.135 RESID 31 (I): HA 3.850 3.850 3.840 0.010 RESID 31 (I): C 173.900 173.900 178.222 -4.322 RESID 31 (I): CA 61.500 61.500 65.222 -3.721 RESID 31 (I): CB 34.900 34.900 38.057 -3.157 RESID 31 (I): H 7.940 7.940 8.092 -0.152 RESID 32 (E): N 121.800 121.800 119.817 1.983 RESID 32 (E): HA 4.030 4.030 4.141 -0.111 RESID 32 (E): C 175.200 175.200 177.889 -2.689 RESID 32 (E): CA 56.300 56.300 58.700 -2.400 RESID 32 (E): CB 26.500 26.500 29.154 -2.654 RESID 32 (E): H 8.140 8.140 8.234 -0.094 RESID 33 (K): N 116.200 116.200 117.617 -1.417 RESID 33 (K): HA 4.380 4.380 4.324 0.056 RESID 33 (K): C 173.800 173.800 176.865 -3.065 RESID 33 (K): CA 52.900 52.900 56.244 -3.344 RESID 33 (K): CB 29.500 29.500 32.750 -3.250 RESID 33 (K): H 7.350 7.350 7.776 -0.426 RESID 34 (G): N 107.400 107.400 105.384 2.016 RESID 34 (G): C 172.400 172.400 173.890 -1.490 RESID 34 (G): CA 42.600 42.600 44.761 -2.161 RESID 34 (G): H 7.830 7.830 7.564 0.266 RESID 35 (G): N 109.200 109.200 108.133 1.067 RESID 35 (G): C 169.500 169.500 172.402 -2.902 RESID 35 (G): CA 41.600 41.600 45.198 -3.598 RESID 35 (G): H 8.330 8.330 7.888 0.442 RESID 36 (S): N 112.700 112.700 113.764 -1.064 RESID 36 (S): HA 4.610 4.610 4.509 0.101 RESID 36 (S): C 171.000 171.000 173.202 -2.202 RESID 36 (S): CA 54.000 54.000 58.311 -4.311 RESID 36 (S): CB 62.300 62.300 64.453 -2.153 RESID 36 (S): H 8.150 8.150 8.223 -0.073 RESID 37 (L): N 122.700 122.700 123.423 -0.723 RESID 37 (L): HA 4.160 4.160 4.377 -0.217 RESID 37 (L): C 173.600 173.600 175.584 -1.984 RESID 37 (L): CA 53.400 53.400 51.916 1.484 RESID 37 (L): CB 40.500 40.500 40.878 -0.378 RESID 37 (L): H 8.380 8.380 7.505 0.875 RESID 38 (P): HA 4.270 4.270 4.720 -0.450 RESID 38 (P): C 174.400 174.400 176.189 -1.789 RESID 38 (P): CA 61.400 61.400 62.123 -0.723 RESID 38 (P): CB 29.800 29.800 32.605 -2.805 RESID 39 (K): N 122.300 122.300 118.908 3.392 RESID 39 (K): HA 4.380 4.380 4.346 0.034 RESID 39 (K): C 172.300 172.300 176.947 -4.647 RESID 39 (K): CA 53.700 53.700 57.071 -3.371 RESID 39 (K): CB 31.300 31.300 33.047 -1.746 RESID 39 (K): H 8.920 8.920 8.459 0.461 RESID 40 (V): N 118.500 118.500 119.274 -0.774 RESID 40 (V): HA 4.280 4.280 4.146 0.134 RESID 40 (V): C 173.600 173.600 176.940 -3.340 RESID 40 (V): CA 58.100 58.100 61.575 -3.475 RESID 40 (V): CB 31.400 31.400 32.848 -1.448 RESID 40 (V): H 7.000 7.000 7.688 -0.688 RESID 41 (E): N 131.800 131.800 127.552 4.248 RESID 41 (E): HA 3.950 3.950 4.157 -0.207 RESID 41 (E): C 174.700 174.700 178.361 -3.661 RESID 41 (E): CA 57.700 57.700 59.720 -2.020 RESID 41 (E): CB 27.100 27.100 28.741 -1.641 RESID 41 (E): H 8.820 8.820 8.968 -0.148 RESID 42 (A): N 117.700 117.700 121.900 -4.200 RESID 42 (A): HA 3.790 3.790 4.256 -0.466 RESID 42 (A): C 178.000 178.000 179.693 -1.693 RESID 42 (A): CA 52.900 52.900 54.980 -2.080 RESID 42 (A): CB 15.400 15.400 18.053 -2.653 RESID 42 (A): H 8.630 8.630 8.557 0.073 RESID 43 (K): N 113.500 113.500 118.994 -5.494 RESID 43 (K): HA 4.090 4.090 4.190 -0.100 RESID 43 (K): C 176.600 176.600 178.865 -2.265 RESID 43 (K): CA 55.200 55.200 58.713 -3.513 RESID 43 (K): CB 30.000 30.000 32.040 -2.040 RESID 43 (K): H 6.530 6.530 7.751 -1.221 RESID 44 (F): N 123.600 123.600 122.355 1.245 RESID 44 (F): HA 3.940 3.940 4.211 -0.271 RESID 44 (F): C 173.300 173.300 176.998 -3.698 RESID 44 (F): CA 60.300 60.300 61.969 -1.669 RESID 44 (F): CB 36.700 36.700 39.556 -2.856 RESID 44 (F): H 8.610 8.610 8.464 0.146 RESID 45 (I): N 119.600 119.600 119.433 0.167 RESID 45 (I): HA 3.370 3.370 3.617 -0.247 RESID 45 (I): C 174.700 174.700 177.685 -2.985 RESID 45 (I): CA 63.500 63.500 65.940 -2.440 RESID 45 (I): CB 35.000 35.000 37.705 -2.705 RESID 45 (I): H 8.690 8.690 8.997 -0.307 RESID 46 (N): N 115.900 115.900 118.432 -2.532 RESID 46 (N): HA 4.250 4.250 4.367 -0.117 RESID 46 (N): C 173.800 173.800 177.295 -3.495 RESID 46 (N): CA 53.800 53.800 56.452 -2.651 RESID 46 (N): CB 35.600 35.600 38.414 -2.814 RESID 46 (N): H 7.320 7.320 8.424 -1.104 RESID 47 (Y): N 120.900 120.900 120.650 0.250 RESID 47 (Y): HA 4.290 4.290 4.184 0.106 RESID 47 (Y): C 174.400 174.400 177.702 -3.302 RESID 47 (Y): CA 58.200 58.200 61.816 -3.616 RESID 47 (Y): CB 35.800 35.800 38.659 -2.859 RESID 47 (Y): H 7.840 7.840 7.969 -0.129 RESID 48 (V): N 117.800 117.800 120.439 -2.639 RESID 48 (V): HA 3.470 3.470 3.417 0.053 RESID 48 (V): C 176.300 176.300 177.739 -1.439 RESID 48 (V): CA 63.800 63.800 67.549 -3.749 RESID 48 (V): CB 28.400 28.400 31.433 -3.033 RESID 48 (V): H 8.260 8.260 8.407 -0.147 RESID 49 (K): N 119.700 119.700 116.998 2.702 RESID 49 (K): HA 3.950 3.950 4.190 -0.240 RESID 49 (K): C 176.400 176.400 178.045 -1.645 RESID 49 (K): CA 57.600 57.600 59.151 -1.551 RESID 49 (K): CB 29.900 29.900 32.087 -2.188 RESID 49 (K): H 8.070 8.070 8.218 -0.148 RESID 50 (N): N 115.600 115.600 116.972 -1.372 RESID 50 (N): HA 4.350 4.350 4.453 -0.103 RESID 50 (N): C 174.100 174.100 177.290 -3.190 RESID 50 (N): CA 53.000 53.000 55.516 -2.516 RESID 50 (N): CB 36.300 36.300 38.416 -2.116 RESID 50 (N): H 8.080 8.080 7.712 0.368 RESID 51 (C): N 115.800 115.800 118.549 -2.749 RESID 51 (C): C 172.800 172.800 174.904 -2.104 RESID 51 (C): CA 58.800 58.800 62.031 -3.231 RESID 51 (C): CB 24.200 24.200 28.300 -4.100 RESID 51 (C): H 8.480 8.480 7.711 0.769 RESID 52 (F): N 112.700 112.700 118.811 -6.111 RESID 52 (F): HA 4.620 4.620 4.690 -0.070 RESID 52 (F): C 171.900 171.900 174.137 -2.237 RESID 52 (F): CA 54.600 54.600 55.721 -1.121 RESID 52 (F): CB 36.900 36.900 41.225 -4.325 RESID 52 (F): H 7.230 7.230 8.354 -1.124 RESID 53 (R): N 114.500 114.500 128.256 -13.756 RESID 53 (R): C 172.000 172.000 175.228 -3.228 RESID 53 (R): CA 53.900 53.900 57.371 -3.471 RESID 53 (R): CB 23.500 23.500 30.820 -7.319 RESID 53 (R): H 7.200 7.200 8.859 -1.659 RESID 54 (M): N 116.800 116.800 123.760 -6.960 RESID 54 (M): HA 4.430 4.430 4.384 0.046 RESID 54 (M): C 172.600 172.600 177.442 -4.842 RESID 54 (M): CA 52.800 52.800 55.821 -3.021 RESID 54 (M): CB 31.500 31.500 32.517 -1.017 RESID 54 (M): H 6.770 6.770 8.348 -1.578 RESID 55 (T): N 110.800 110.800 115.232 -4.432 RESID 55 (T): HA 4.280 4.280 3.968 0.312 RESID 55 (T): C 171.800 171.800 174.123 -2.323 RESID 55 (T): CA 58.400 58.400 64.382 -5.982 RESID 55 (T): CB 67.400 67.400 68.557 -1.157 RESID 55 (T): H 8.480 8.480 8.254 0.226 RESID 56 (D): N 123.800 123.800 122.598 1.202 RESID 56 (D): HA 4.480 4.480 4.613 -0.133 RESID 56 (D): C 173.200 173.200 176.308 -3.108 RESID 56 (D): CA 51.600 51.600 54.812 -3.212 RESID 56 (D): CB 39.100 39.100 41.159 -2.059 RESID 56 (D): H 7.450 7.450 8.060 -0.610 RESID 57 (Q): N 126.600 126.600 126.246 0.354 RESID 57 (Q): HA 3.800 3.800 3.946 -0.146 RESID 57 (Q): C 175.400 175.400 177.274 -1.874 RESID 57 (Q): CA 56.600 56.600 59.245 -2.644 RESID 57 (Q): CB 25.600 25.600 28.567 -2.967 RESID 57 (Q): H 8.880 8.880 8.779 0.101 RESID 58 (E): N 119.400 119.400 119.799 -0.399 RESID 58 (E): HA 3.980 3.980 3.986 -0.006 RESID 58 (E): C 175.900 175.900 178.004 -2.104 RESID 58 (E): CA 56.900 56.900 59.488 -2.588 RESID 58 (E): CB 26.300 26.300 28.858 -2.558 RESID 58 (E): H 8.220 8.220 8.675 -0.455 RESID 59 (A): N 123.300 123.300 120.949 2.351 RESID 59 (A): HA 4.100 4.100 4.193 -0.093 RESID 59 (A): C 177.400 177.400 179.933 -2.533 RESID 59 (A): CA 51.900 51.900 54.590 -2.690 RESID 59 (A): CB 15.900 15.900 18.416 -2.516 RESID 59 (A): H 7.710 7.710 7.441 0.269 RESID 60 (I): N 117.300 117.300 119.779 -2.479 RESID 60 (I): HA 3.500 3.500 3.683 -0.183 RESID 60 (I): C 175.100 175.100 178.161 -3.061 RESID 60 (I): CA 63.800 63.800 65.365 -1.565 RESID 60 (I): CB 34.800 34.800 38.103 -3.303 RESID 60 (I): H 8.130 8.130 8.266 -0.136 RESID 61 (Q): N 118.800 118.800 118.853 -0.053 RESID 61 (Q): HA 4.180 4.180 4.182 -0.002 RESID 61 (Q): C 175.900 175.900 178.018 -2.118 RESID 61 (Q): CA 56.300 56.300 58.447 -2.147 RESID 61 (Q): CB 25.000 25.000 27.787 -2.787 RESID 61 (Q): H 8.000 8.000 8.545 -0.545 RESID 62 (D): N 121.000 121.000 121.788 -0.788 RESID 62 (D): HA 4.390 4.390 4.534 -0.144 RESID 62 (D): C 177.200 177.200 178.456 -1.256 RESID 62 (D): CA 55.000 55.000 57.530 -2.530 RESID 62 (D): CB 37.900 37.900 40.989 -3.089 RESID 62 (D): H 8.020 8.020 7.953 0.067 RESID 63 (L): N 120.700 120.700 121.583 -0.883 RESID 63 (L): HA 4.200 4.200 4.092 0.108 RESID 63 (L): C 175.600 175.600 178.341 -2.741 RESID 63 (L): CA 55.400 55.400 58.047 -2.647 RESID 63 (L): CB 39.400 39.400 42.035 -2.635 RESID 63 (L): H 8.220 8.220 8.226 -0.006 RESID 64 (W): N 122.400 122.400 120.282 2.118 RESID 64 (W): HA 4.030 4.030 4.228 -0.198 RESID 64 (W): C 173.500 173.500 178.233 -4.733 RESID 64 (W): CA 56.200 56.200 61.359 -5.160 RESID 64 (W): CB 26.800 26.800 29.585 -2.785 RESID 64 (W): H 8.890 8.890 8.385 0.505 RESID 65 (Q): N 116.700 116.700 117.313 -0.613 RESID 65 (Q): HA 3.290 3.290 4.235 -0.945 RESID 65 (Q): C 176.200 176.200 178.686 -2.486 RESID 65 (Q): CA 55.900 55.900 58.056 -2.156 RESID 65 (Q): CB 24.700 24.700 27.902 -3.203 RESID 65 (Q): H 8.310 8.310 8.566 -0.256 RESID 66 (W): N 119.500 119.500 121.632 -2.132 RESID 66 (W): HA 4.010 4.010 4.411 -0.401 RESID 66 (W): C 175.100 175.100 178.133 -3.033 RESID 66 (W): CA 58.100 58.100 60.620 -2.521 RESID 66 (W): CB 24.600 24.600 29.723 -5.122 RESID 66 (W): H 7.750 7.750 8.818 -1.068 RESID 67 (R): N 122.300 122.300 119.359 2.941 RESID 67 (R): HA 4.050 4.050 4.129 -0.079 RESID 67 (R): C 177.800 177.800 178.114 -0.314 RESID 67 (R): CA 56.500 56.500 57.719 -1.219 RESID 67 (R): CB 25.300 25.300 30.162 -4.862 RESID 67 (R): H 8.640 8.640 8.078 0.562 RESID 68 (K): N 118.400 118.400 118.054 0.346 RESID 68 (K): HA 3.390 3.390 4.028 -0.638 RESID 68 (K): C 173.800 173.800 178.556 -4.756 RESID 68 (K): CA 55.500 55.500 57.873 -2.373 RESID 68 (K): CB 28.000 28.000 32.112 -4.112 RESID 68 (K): H 7.860 7.860 8.194 -0.334 RESID 69 (S): N 114.500 114.500 115.755 -1.255 RESID 69 (S): HA 4.200 4.200 4.394 -0.194 RESID 69 (S): C 170.300 170.300 173.741 -3.441 RESID 69 (S): CA 55.700 55.700 58.576 -2.876 RESID 69 (S): CB 61.500 61.500 62.090 -0.590 RESID 69 (S): H 7.060 7.060 7.725 -0.665 N HA C CA CB H RESID 3 (S): 2.418 -0.316 -3.556 -2.398 -3.126 0.544 RESID 4 (F): 1.269 0.201 -2.455 -3.933 -1.558 -0.698 RESID 5 (K): 4.160 0.050 -3.920 -3.850 -2.926 -0.232 RESID 6 (K): 1.896 ----- -1.999 -2.158 ----- -0.037 RESID 7 (Q): 0.521 0.047 -1.310 -1.271 -2.741 0.385 RESID 8 (E): 1.121 -0.431 -2.387 -2.727 -3.454 0.009 RESID 9 (K): 3.683 -0.204 -2.159 -3.117 -3.004 -0.073 RESID 10 (T): 3.932 0.286 -2.763 -4.742 -0.937 0.057 RESID 11 (P): ----- -0.011 -3.117 -3.588 -2.613 ----- RESID 12 (K): 1.559 -0.270 ----- -2.534 -2.885 0.765 RESID 13 (T): -1.154 -0.292 -4.051 -4.091 -0.565 -0.213 RESID 14 (P): ----- -0.204 -2.117 -2.259 -1.708 ----- RESID 15 (K): -1.435 -0.161 ----- -2.408 -2.574 0.406 RESID 16 (G): 0.226 ----- -4.396 -2.816 ----- -0.268 RESID 17 (P): ----- -0.146 -1.817 -2.185 -3.194 ----- RESID 18 (S): 4.731 -0.214 -3.013 -3.288 -2.535 0.204 RESID 19 (S): 2.094 -0.234 -2.717 -1.383 -3.977 0.870 RESID 20 (V): -3.171 -0.061 -3.298 -2.093 -2.450 -0.241 RESID 21 (E): 0.085 -0.237 -2.623 -2.274 -2.882 -0.481 RESID 22 (D): 0.493 -0.112 -2.008 -3.650 -2.991 -0.346 RESID 23 (I): 1.282 -0.756 -2.237 -1.852 -3.695 -0.239 RESID 24 (K): 0.085 -0.793 -3.262 -2.815 -2.308 -0.146 RESID 25 (A): -1.981 -0.130 -1.325 -2.770 -3.578 -0.482 RESID 26 (K): 1.315 -0.089 -1.558 -2.617 -2.824 -0.292 RESID 27 (M): 1.489 0.016 -2.603 0.239 -1.067 0.116 RESID 28 (Q): 1.313 -0.054 -2.749 -2.168 -2.208 0.598 RESID 29 (A): -1.301 0.070 -2.521 -3.035 -3.349 -0.046 RESID 30 (S): -1.385 -0.066 ----- -3.084 -3.192 -0.109 RESID 31 (I): 0.135 0.010 -4.322 -3.721 -3.157 -0.152 RESID 32 (E): 1.983 -0.111 -2.689 -2.400 -2.654 -0.094 RESID 33 (K): -1.417 0.056 -3.065 -3.344 -3.250 -0.426 RESID 34 (G): 2.016 ----- -1.490 -2.161 ----- 0.266 RESID 35 (G): 1.067 ----- -2.902 -3.598 ----- 0.442 RESID 36 (S): -1.064 0.101 -2.202 -4.311 -2.153 -0.073 RESID 37 (L): -0.723 -0.217 -1.984 1.484 -0.378 0.875 RESID 38 (P): ----- -0.450 -1.789 -0.723 -2.805 ----- RESID 39 (K): 3.392 0.034 -4.647 -3.371 -1.746 0.461 RESID 40 (V): -0.774 0.134 -3.340 -3.475 -1.448 -0.688 RESID 41 (E): 4.248 -0.207 -3.661 -2.020 -1.641 -0.148 RESID 42 (A): -4.200 -0.466 -1.693 -2.080 -2.653 0.073 RESID 43 (K): -5.494 -0.100 -2.265 -3.513 -2.040 -1.221 RESID 44 (F): 1.245 -0.271 -3.698 -1.669 -2.856 0.146 RESID 45 (I): 0.167 -0.247 -2.985 -2.440 -2.705 -0.307 RESID 46 (N): -2.532 -0.117 -3.495 -2.651 -2.814 -1.104 RESID 47 (Y): 0.250 0.106 -3.302 -3.616 -2.859 -0.129 RESID 48 (V): -2.639 0.053 -1.439 -3.749 -3.033 -0.147 RESID 49 (K): 2.702 -0.240 -1.645 -1.551 -2.188 -0.148 RESID 50 (N): -1.372 -0.103 -3.190 -2.516 -2.116 0.368 RESID 51 (C): -2.749 ----- -2.104 -3.231 -4.100 0.769 RESID 52 (F): -6.111 -0.070 -2.237 -1.121 -4.325 -1.124 RESID 53 (R): -13.756 ----- -3.228 -3.471 -7.319 -1.659 RESID 54 (M): -6.960 0.046 -4.842 -3.021 -1.017 -1.578 RESID 55 (T): -4.432 0.312 -2.323 -5.982 -1.157 0.226 RESID 56 (D): 1.202 -0.133 -3.108 -3.212 -2.059 -0.610 RESID 57 (Q): 0.354 -0.146 -1.874 -2.644 -2.967 0.101 RESID 58 (E): -0.399 -0.006 -2.104 -2.588 -2.558 -0.455 RESID 59 (A): 2.351 -0.093 -2.533 -2.690 -2.516 0.269 RESID 60 (I): -2.479 -0.183 -3.061 -1.565 -3.303 -0.136 RESID 61 (Q): -0.053 -0.002 -2.118 -2.147 -2.787 -0.545 RESID 62 (D): -0.788 -0.144 -1.256 -2.530 -3.089 0.067 RESID 63 (L): -0.883 0.108 -2.741 -2.647 -2.635 -0.006 RESID 64 (W): 2.118 -0.198 -4.733 -5.160 -2.785 0.505 RESID 65 (Q): -0.613 -0.945 -2.486 -2.156 -3.203 -0.256 RESID 66 (W): -2.132 -0.401 -3.033 -2.521 -5.122 -1.068 RESID 67 (R): 2.941 -0.079 -0.314 -1.219 -4.862 0.562 RESID 68 (K): 0.346 -0.638 -4.756 -2.373 -4.112 -0.334 RESID 69 (S): -1.255 -0.194 -3.441 -2.876 -0.590 -0.665 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 64 Average Difference: 0.155 +/- 3.026 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 65 Average Difference: 0.146 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 2.865 ppm Count: 65 Average Difference: 2.704 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 2.907 ppm Count: 68 Average Difference: 2.683 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 2.929 ppm Count: 64 Average Difference: 2.709 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 64 Average Difference: 0.125 +/- 0.539 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 123.396 -0.996 RESID 2 (E): HA 4.130 4.130 4.416 -0.286 RESID 2 (E): C 173.800 173.800 176.001 -2.201 RESID 2 (E): CA 54.100 54.100 56.279 -2.179 RESID 2 (E): CB 27.300 27.300 29.902 -2.602 RESID 2 (E): H 8.490 8.490 8.584 -0.094 RESID 3 (S): N 116.300 116.300 114.347 1.953 RESID 3 (S): HA 4.240 4.240 4.280 -0.040 RESID 3 (S): C 171.500 171.500 173.230 -1.730 RESID 3 (S): CA 55.800 55.800 58.642 -2.842 RESID 3 (S): CB 60.900 60.900 62.423 -1.523 RESID 3 (S): H 8.210 8.210 8.350 -0.140 RESID 4 (F): N 121.700 121.700 121.838 -0.138 RESID 4 (F): HA 4.480 4.480 4.530 -0.050 RESID 4 (F): C 172.800 172.800 175.713 -2.913 RESID 4 (F): CA 55.000 55.000 58.019 -3.019 RESID 4 (F): CB 36.500 36.500 39.740 -3.240 RESID 4 (F): H 8.040 8.040 7.750 0.290 RESID 5 (K): N 122.600 122.600 124.248 -1.648 RESID 5 (K): HA 4.120 4.120 3.664 0.456 RESID 5 (K): C 173.400 173.400 175.268 -1.868 RESID 5 (K): CA 53.400 53.400 56.557 -3.157 RESID 5 (K): CB 30.100 30.100 32.441 -2.341 RESID 5 (K): H 7.990 7.990 7.861 0.129 RESID 6 (K): N 122.800 122.800 117.057 5.743 RESID 6 (K): C 173.700 173.700 176.140 -2.440 RESID 6 (K): CA 53.700 53.700 57.608 -3.908 RESID 6 (K): H 8.160 8.160 8.356 -0.196 RESID 7 (Q): N 120.800 120.800 117.742 3.058 RESID 7 (Q): HA 4.530 4.530 4.381 0.149 RESID 7 (Q): C 173.600 173.600 175.209 -1.609 RESID 7 (Q): CA 53.700 53.700 55.649 -1.949 RESID 7 (Q): CB 27.300 27.300 29.639 -2.339 RESID 7 (Q): H 8.240 8.240 8.089 0.151 RESID 8 (E): N 121.400 121.400 118.368 3.032 RESID 8 (E): HA 4.200 4.200 4.038 0.162 RESID 8 (E): C 173.100 173.100 175.582 -2.482 RESID 8 (E): CA 52.900 52.900 56.949 -4.049 RESID 8 (E): CB 27.600 27.600 29.513 -1.913 RESID 8 (E): H 8.270 8.270 8.063 0.207 RESID 9 (K): N 123.000 123.000 121.451 1.549 RESID 9 (K): HA 4.240 4.240 4.418 -0.178 RESID 9 (K): C 173.700 173.700 176.408 -2.708 RESID 9 (K): CA 53.500 53.500 56.803 -3.304 RESID 9 (K): CB 30.100 30.100 33.178 -3.078 RESID 9 (K): H 8.390 8.390 8.657 -0.267 RESID 10 (T): N 117.900 117.900 113.034 4.866 RESID 10 (T): HA 4.450 4.450 4.604 -0.154 RESID 10 (T): C 170.000 170.000 172.176 -2.176 RESID 10 (T): CA 57.000 57.000 59.694 -2.695 RESID 10 (T): CB 66.800 66.800 70.044 -3.244 RESID 10 (T): H 8.140 8.140 7.609 0.531 RESID 11 (P): HA 4.310 4.310 4.748 -0.438 RESID 11 (P): C 173.800 173.800 176.575 -2.775 RESID 11 (P): CA 60.400 60.400 62.702 -2.302 RESID 11 (P): CB 29.300 29.300 32.895 -3.595 RESID 12 (K): N 121.700 121.700 120.531 1.169 RESID 12 (K): HA 4.210 4.210 4.573 -0.363 RESID 12 (K): CA 53.500 53.500 56.292 -2.792 RESID 12 (K): CB 30.200 30.200 32.909 -2.709 RESID 12 (K): H 8.380 8.380 8.448 -0.068 RESID 13 (T): N 115.600 115.600 114.760 0.840 RESID 13 (T): HA 4.360 4.360 4.709 -0.349 RESID 13 (T): C 169.800 169.800 172.640 -2.840 RESID 13 (T): CA 55.800 55.800 58.930 -3.130 RESID 13 (T): CB 67.800 67.800 70.129 -2.329 RESID 13 (T): H 7.940 7.940 7.596 0.344 RESID 14 (P): HA 4.390 4.390 4.503 -0.113 RESID 14 (P): C 174.000 174.000 176.508 -2.508 RESID 14 (P): CA 60.300 60.300 63.143 -2.843 RESID 14 (P): CB 29.200 29.200 32.114 -2.914 RESID 15 (K): N 121.700 121.700 118.352 3.348 RESID 15 (K): HA 4.210 4.210 3.946 0.264 RESID 15 (K): CA 53.500 53.500 56.769 -3.269 RESID 15 (K): CB 30.300 30.300 29.761 0.539 RESID 15 (K): H 8.360 8.360 8.158 0.202 RESID 16 (G): N 110.100 110.100 107.259 2.841 RESID 16 (G): C 168.900 168.900 172.869 -3.969 RESID 16 (G): CA 41.700 41.700 44.132 -2.432 RESID 16 (G): H 8.220 8.220 8.416 -0.196 RESID 17 (P): HA 4.380 4.380 4.399 -0.019 RESID 17 (P): C 174.600 174.600 176.998 -2.398 RESID 17 (P): CA 60.500 60.500 62.901 -2.401 RESID 17 (P): CB 29.400 29.400 32.301 -2.901 RESID 18 (S): N 116.500 116.500 115.654 0.846 RESID 18 (S): HA 4.420 4.420 4.545 -0.125 RESID 18 (S): C 171.300 171.300 174.350 -3.050 RESID 18 (S): CA 55.900 55.900 59.441 -3.541 RESID 18 (S): CB 61.400 61.400 63.486 -2.086 RESID 18 (S): H 8.520 8.520 8.673 -0.153 RESID 19 (S): N 117.700 117.700 116.106 1.594 RESID 19 (S): HA 4.370 4.370 4.703 -0.333 RESID 19 (S): C 172.600 172.600 175.360 -2.760 RESID 19 (S): CA 55.500 55.500 56.273 -0.773 RESID 19 (S): CB 61.400 61.400 64.098 -2.698 RESID 19 (S): H 8.490 8.490 7.234 1.256 RESID 20 (V): N 120.500 120.500 122.964 -2.464 RESID 20 (V): HA 3.490 3.490 3.726 -0.236 RESID 20 (V): C 174.300 174.300 176.991 -2.691 RESID 20 (V): CA 63.500 63.500 65.313 -1.813 RESID 20 (V): CB 28.900 28.900 31.595 -2.695 RESID 20 (V): H 8.310 8.310 8.663 -0.353 RESID 21 (E): N 118.700 118.700 119.536 -0.836 RESID 21 (E): HA 3.630 3.630 3.799 -0.169 RESID 21 (E): C 176.300 176.300 178.605 -2.305 RESID 21 (E): CA 56.900 56.900 59.577 -2.677 RESID 21 (E): CB 25.900 25.900 28.965 -3.065 RESID 21 (E): H 8.110 8.110 8.647 -0.537 RESID 22 (D): N 120.400 120.400 119.622 0.778 RESID 22 (D): HA 4.260 4.260 4.309 -0.049 RESID 22 (D): C 175.600 175.600 177.778 -2.178 RESID 22 (D): CA 54.200 54.200 57.206 -3.006 RESID 22 (D): CB 37.900 37.900 40.627 -2.727 RESID 22 (D): H 7.810 7.810 7.786 0.024 RESID 23 (I): N 120.900 120.900 120.126 0.774 RESID 23 (I): HA 3.100 3.100 3.677 -0.577 RESID 23 (I): C 175.100 175.100 177.684 -2.584 RESID 23 (I): CA 62.300 62.300 63.849 -1.549 RESID 23 (I): CB 34.300 34.300 37.853 -3.553 RESID 23 (I): H 7.670 7.670 7.901 -0.231 RESID 24 (K): N 120.000 120.000 119.701 0.299 RESID 24 (K): HA 3.090 3.090 3.849 -0.759 RESID 24 (K): C 175.400 175.400 178.945 -3.545 RESID 24 (K): CA 57.400 57.400 59.630 -2.230 RESID 24 (K): CB 29.600 29.600 31.616 -2.016 RESID 24 (K): H 8.060 8.060 8.175 -0.115 RESID 25 (A): N 119.000 119.000 121.179 -2.179 RESID 25 (A): HA 4.030 4.030 4.198 -0.168 RESID 25 (A): C 178.700 178.700 180.064 -1.364 RESID 25 (A): CA 52.300 52.300 54.876 -2.575 RESID 25 (A): CB 14.700 14.700 18.346 -3.646 RESID 25 (A): H 7.410 7.410 8.000 -0.590 RESID 26 (K): N 120.100 120.100 119.373 0.727 RESID 26 (K): HA 4.050 4.050 4.179 -0.129 RESID 26 (K): C 177.600 177.600 179.141 -1.541 RESID 26 (K): CA 56.600 56.600 58.731 -2.131 RESID 26 (K): CB 29.600 29.600 32.052 -2.452 RESID 26 (K): H 7.760 7.760 8.527 -0.767 RESID 27 (M): N 120.900 120.900 119.032 1.868 RESID 27 (M): HA 4.220 4.220 4.589 -0.369 RESID 27 (M): C 175.900 175.900 178.673 -2.773 RESID 27 (M): CA 58.000 58.000 56.987 1.013 RESID 27 (M): CB 30.600 30.600 31.852 -1.252 RESID 27 (M): H 8.620 8.620 8.279 0.341 RESID 28 (Q): N 119.700 119.700 118.934 0.766 RESID 28 (Q): HA 4.040 4.040 4.201 -0.161 RESID 28 (Q): C 175.500 175.500 178.330 -2.830 RESID 28 (Q): CA 56.700 56.700 58.321 -1.621 RESID 28 (Q): CB 25.700 25.700 27.534 -1.834 RESID 28 (Q): H 8.970 8.970 8.023 0.947 RESID 29 (A): N 120.900 120.900 122.816 -1.916 RESID 29 (A): HA 4.160 4.160 4.015 0.145 RESID 29 (A): C 177.500 177.500 179.883 -2.383 RESID 29 (A): CA 52.100 52.100 55.298 -3.198 RESID 29 (A): CB 14.800 14.800 18.060 -3.260 RESID 29 (A): H 7.940 7.940 8.382 -0.442 RESID 30 (S): N 112.900 112.900 115.186 -2.286 RESID 30 (S): HA 4.180 4.180 4.223 -0.043 RESID 30 (S): CA 58.900 58.900 62.599 -3.699 RESID 30 (S): CB 60.000 60.000 63.052 -3.052 RESID 30 (S): H 7.780 7.780 7.925 -0.145 RESID 31 (I): N 122.000 122.000 121.893 0.107 RESID 31 (I): HA 3.850 3.850 3.926 -0.076 RESID 31 (I): C 173.900 173.900 176.681 -2.781 RESID 31 (I): CA 61.500 61.500 64.106 -2.606 RESID 31 (I): CB 34.900 34.900 38.489 -3.590 RESID 31 (I): H 7.940 7.940 8.008 -0.068 RESID 32 (E): N 121.800 121.800 117.105 4.695 RESID 32 (E): HA 4.030 4.030 4.284 -0.254 RESID 32 (E): C 175.200 175.200 177.872 -2.672 RESID 32 (E): CA 56.300 56.300 57.989 -1.688 RESID 32 (E): CB 26.500 26.500 29.750 -3.250 RESID 32 (E): H 8.140 8.140 8.622 -0.482 RESID 33 (K): N 116.200 116.200 118.759 -2.559 RESID 33 (K): HA 4.380 4.380 4.506 -0.126 RESID 33 (K): C 173.800 173.800 178.341 -4.541 RESID 33 (K): CA 52.900 52.900 56.824 -3.924 RESID 33 (K): CB 29.500 29.500 34.016 -4.516 RESID 33 (K): H 7.350 7.350 7.959 -0.609 RESID 34 (G): N 107.400 107.400 106.749 0.651 RESID 34 (G): C 172.400 172.400 175.580 -3.180 RESID 34 (G): CA 42.600 42.600 45.198 -2.598 RESID 34 (G): H 7.830 7.830 8.437 -0.607 RESID 35 (G): N 109.200 109.200 109.043 0.157 RESID 35 (G): C 169.500 169.500 175.042 -5.542 RESID 35 (G): CA 41.600 41.600 45.572 -3.972 RESID 35 (G): H 8.330 8.330 8.076 0.254 RESID 36 (S): N 112.700 112.700 113.044 -0.344 RESID 36 (S): HA 4.610 4.610 4.467 0.143 RESID 36 (S): C 171.000 171.000 174.464 -3.464 RESID 36 (S): CA 54.000 54.000 57.358 -3.358 RESID 36 (S): CB 62.300 62.300 64.746 -2.446 RESID 36 (S): H 8.150 8.150 7.888 0.262 RESID 37 (L): N 122.700 122.700 125.030 -2.330 RESID 37 (L): HA 4.160 4.160 3.934 0.226 RESID 37 (L): C 173.600 173.600 175.211 -1.611 RESID 37 (L): CA 53.400 53.400 53.972 -0.572 RESID 37 (L): CB 40.500 40.500 42.142 -1.642 RESID 37 (L): H 8.380 8.380 7.810 0.570 RESID 38 (P): HA 4.270 4.270 4.632 -0.362 RESID 38 (P): C 174.400 174.400 176.096 -1.696 RESID 38 (P): CA 61.400 61.400 62.110 -0.710 RESID 38 (P): CB 29.800 29.800 33.238 -3.438 RESID 39 (K): N 122.300 122.300 119.687 2.613 RESID 39 (K): HA 4.380 4.380 4.277 0.103 RESID 39 (K): C 172.300 172.300 176.832 -4.532 RESID 39 (K): CA 53.700 53.700 57.592 -3.892 RESID 39 (K): CB 31.300 31.300 33.127 -1.827 RESID 39 (K): H 8.920 8.920 8.271 0.649 RESID 40 (V): N 118.500 118.500 120.717 -2.217 RESID 40 (V): HA 4.280 4.280 4.142 0.138 RESID 40 (V): C 173.600 173.600 176.582 -2.982 RESID 40 (V): CA 58.100 58.100 61.222 -3.122 RESID 40 (V): CB 31.400 31.400 33.569 -2.169 RESID 40 (V): H 7.000 7.000 7.795 -0.795 RESID 41 (E): N 131.800 131.800 129.867 1.933 RESID 41 (E): HA 3.950 3.950 3.846 0.104 RESID 41 (E): C 174.700 174.700 177.969 -3.269 RESID 41 (E): CA 57.700 57.700 60.513 -2.813 RESID 41 (E): CB 27.100 27.100 29.572 -2.472 RESID 41 (E): H 8.820 8.820 9.051 -0.231 RESID 42 (A): N 117.700 117.700 120.693 -2.993 RESID 42 (A): HA 3.790 3.790 4.103 -0.313 RESID 42 (A): C 178.000 178.000 180.087 -2.087 RESID 42 (A): CA 52.900 52.900 54.987 -2.087 RESID 42 (A): CB 15.400 15.400 18.160 -2.760 RESID 42 (A): H 8.630 8.630 8.503 0.127 RESID 43 (K): N 113.500 113.500 119.724 -6.224 RESID 43 (K): HA 4.090 4.090 4.108 -0.018 RESID 43 (K): C 176.600 176.600 178.837 -2.237 RESID 43 (K): CA 55.200 55.200 59.128 -3.928 RESID 43 (K): CB 30.000 30.000 32.477 -2.477 RESID 43 (K): H 6.530 6.530 7.618 -1.088 RESID 44 (F): N 123.600 123.600 121.739 1.861 RESID 44 (F): HA 3.940 3.940 4.183 -0.243 RESID 44 (F): C 173.300 173.300 177.131 -3.831 RESID 44 (F): CA 60.300 60.300 61.851 -1.551 RESID 44 (F): CB 36.700 36.700 39.112 -2.412 RESID 44 (F): H 8.610 8.610 8.558 0.052 RESID 45 (I): N 119.600 119.600 119.130 0.470 RESID 45 (I): HA 3.370 3.370 3.350 0.020 RESID 45 (I): C 174.700 174.700 177.463 -2.763 RESID 45 (I): CA 63.500 63.500 65.782 -2.282 RESID 45 (I): CB 35.000 35.000 37.490 -2.490 RESID 45 (I): H 8.690 8.690 8.788 -0.098 RESID 46 (N): N 115.900 115.900 118.321 -2.421 RESID 46 (N): HA 4.250 4.250 4.311 -0.061 RESID 46 (N): C 173.800 173.800 177.436 -3.636 RESID 46 (N): CA 53.800 53.800 56.363 -2.563 RESID 46 (N): CB 35.600 35.600 38.370 -2.770 RESID 46 (N): H 7.320 7.320 8.073 -0.753 RESID 47 (Y): N 120.900 120.900 120.824 0.076 RESID 47 (Y): HA 4.290 4.290 4.189 0.101 RESID 47 (Y): C 174.400 174.400 177.837 -3.437 RESID 47 (Y): CA 58.200 58.200 61.948 -3.748 RESID 47 (Y): CB 35.800 35.800 38.896 -3.096 RESID 47 (Y): H 7.840 7.840 8.419 -0.579 RESID 48 (V): N 117.800 117.800 120.786 -2.986 RESID 48 (V): HA 3.470 3.470 3.420 0.050 RESID 48 (V): C 176.300 176.300 177.981 -1.681 RESID 48 (V): CA 63.800 63.800 66.780 -2.980 RESID 48 (V): CB 28.400 28.400 31.578 -3.178 RESID 48 (V): H 8.260 8.260 8.521 -0.261 RESID 49 (K): N 119.700 119.700 117.824 1.876 RESID 49 (K): HA 3.950 3.950 4.226 -0.276 RESID 49 (K): C 176.400 176.400 178.774 -2.374 RESID 49 (K): CA 57.600 57.600 58.895 -1.295 RESID 49 (K): CB 29.900 29.900 32.104 -2.204 RESID 49 (K): H 8.070 8.070 8.336 -0.266 RESID 50 (N): N 115.600 115.600 117.272 -1.672 RESID 50 (N): HA 4.350 4.350 4.498 -0.148 RESID 50 (N): C 174.100 174.100 176.333 -2.233 RESID 50 (N): CA 53.000 53.000 55.445 -2.445 RESID 50 (N): CB 36.300 36.300 38.614 -2.314 RESID 50 (N): H 8.080 8.080 7.839 0.241 RESID 51 (C): N 115.800 115.800 117.747 -1.947 RESID 51 (C): C 172.800 172.800 174.638 -1.838 RESID 51 (C): CA 58.800 58.800 61.407 -2.607 RESID 51 (C): CB 24.200 24.200 29.120 -4.920 RESID 51 (C): H 8.480 8.480 7.459 1.021 RESID 52 (F): N 112.700 112.700 118.576 -5.876 RESID 52 (F): HA 4.620 4.620 4.831 -0.211 RESID 52 (F): C 171.900 171.900 174.733 -2.833 RESID 52 (F): CA 54.600 54.600 56.083 -1.483 RESID 52 (F): CB 36.900 36.900 41.892 -4.992 RESID 52 (F): H 7.230 7.230 8.266 -1.036 RESID 53 (R): N 114.500 114.500 122.374 -7.874 RESID 53 (R): C 172.000 172.000 175.968 -3.968 RESID 53 (R): CA 53.900 53.900 58.248 -4.348 RESID 53 (R): CB 23.500 23.500 29.916 -6.416 RESID 53 (R): H 7.200 7.200 7.602 -0.402 RESID 54 (M): N 116.800 116.800 117.710 -0.910 RESID 54 (M): HA 4.430 4.430 4.298 0.132 RESID 54 (M): C 172.600 172.600 175.050 -2.450 RESID 54 (M): CA 52.800 52.800 55.188 -2.388 RESID 54 (M): CB 31.500 31.500 31.405 0.095 RESID 54 (M): H 6.770 6.770 7.957 -1.187 RESID 55 (T): N 110.800 110.800 110.807 -0.007 RESID 55 (T): HA 4.280 4.280 4.259 0.021 RESID 55 (T): C 171.800 171.800 174.568 -2.768 RESID 55 (T): CA 58.400 58.400 62.796 -4.396 RESID 55 (T): CB 67.400 67.400 68.999 -1.599 RESID 55 (T): H 8.480 8.480 8.257 0.223 RESID 56 (D): N 123.800 123.800 123.019 0.781 RESID 56 (D): HA 4.480 4.480 4.936 -0.457 RESID 56 (D): C 173.200 173.200 175.787 -2.587 RESID 56 (D): CA 51.600 51.600 53.613 -2.013 RESID 56 (D): CB 39.100 39.100 42.677 -3.577 RESID 56 (D): H 7.450 7.450 7.652 -0.202 RESID 57 (Q): N 126.600 126.600 125.869 0.731 RESID 57 (Q): HA 3.800 3.800 3.898 -0.098 RESID 57 (Q): C 175.400 175.400 177.078 -1.678 RESID 57 (Q): CA 56.600 56.600 59.020 -2.420 RESID 57 (Q): CB 25.600 25.600 28.602 -3.002 RESID 57 (Q): H 8.880 8.880 9.018 -0.138 RESID 58 (E): N 119.400 119.400 117.391 2.009 RESID 58 (E): HA 3.980 3.980 4.032 -0.052 RESID 58 (E): C 175.900 175.900 178.382 -2.482 RESID 58 (E): CA 56.900 56.900 59.080 -2.180 RESID 58 (E): CB 26.300 26.300 28.892 -2.592 RESID 58 (E): H 8.220 8.220 8.860 -0.640 RESID 59 (A): N 123.300 123.300 122.343 0.957 RESID 59 (A): HA 4.100 4.100 4.288 -0.188 RESID 59 (A): C 177.400 177.400 179.619 -2.219 RESID 59 (A): CA 51.900 51.900 54.417 -2.517 RESID 59 (A): CB 15.900 15.900 18.675 -2.775 RESID 59 (A): H 7.710 7.710 7.706 0.004 RESID 60 (I): N 117.300 117.300 120.266 -2.966 RESID 60 (I): HA 3.500 3.500 3.619 -0.119 RESID 60 (I): C 175.100 175.100 178.202 -3.102 RESID 60 (I): CA 63.800 63.800 65.577 -1.777 RESID 60 (I): CB 34.800 34.800 38.037 -3.237 RESID 60 (I): H 8.130 8.130 8.632 -0.502 RESID 61 (Q): N 118.800 118.800 118.452 0.348 RESID 61 (Q): HA 4.180 4.180 4.275 -0.095 RESID 61 (Q): C 175.900 175.900 178.076 -2.176 RESID 61 (Q): CA 56.300 56.300 58.960 -2.660 RESID 61 (Q): CB 25.000 25.000 27.963 -2.963 RESID 61 (Q): H 8.000 8.000 8.597 -0.597 RESID 62 (D): N 121.000 121.000 121.517 -0.517 RESID 62 (D): HA 4.390 4.390 4.526 -0.136 RESID 62 (D): C 177.200 177.200 178.648 -1.448 RESID 62 (D): CA 55.000 55.000 57.322 -2.322 RESID 62 (D): CB 37.900 37.900 40.838 -2.938 RESID 62 (D): H 8.020 8.020 7.757 0.263 RESID 63 (L): N 120.700 120.700 120.963 -0.263 RESID 63 (L): HA 4.200 4.200 4.277 -0.077 RESID 63 (L): C 175.600 175.600 178.948 -3.348 RESID 63 (L): CA 55.400 55.400 57.604 -2.204 RESID 63 (L): CB 39.400 39.400 42.228 -2.828 RESID 63 (L): H 8.220 8.220 8.368 -0.148 RESID 64 (W): N 122.400 122.400 121.215 1.185 RESID 64 (W): HA 4.030 4.030 4.218 -0.188 RESID 64 (W): C 173.500 173.500 178.443 -4.943 RESID 64 (W): CA 56.200 56.200 61.465 -5.265 RESID 64 (W): CB 26.800 26.800 29.349 -2.549 RESID 64 (W): H 8.890 8.890 8.589 0.301 RESID 65 (Q): N 116.700 116.700 118.643 -1.943 RESID 65 (Q): HA 3.290 3.290 3.829 -0.539 RESID 65 (Q): C 176.200 176.200 178.179 -1.979 RESID 65 (Q): CA 55.900 55.900 59.715 -3.815 RESID 65 (Q): CB 24.700 24.700 28.257 -3.557 RESID 65 (Q): H 8.310 8.310 8.613 -0.303 RESID 66 (W): N 119.500 119.500 120.874 -1.374 RESID 66 (W): HA 4.010 4.010 4.539 -0.529 RESID 66 (W): C 175.100 175.100 178.152 -3.052 RESID 66 (W): CA 58.100 58.100 60.062 -1.962 RESID 66 (W): CB 24.600 24.600 29.749 -5.149 RESID 66 (W): H 7.750 7.750 8.188 -0.438 RESID 67 (R): N 122.300 122.300 118.638 3.662 RESID 67 (R): HA 4.050 4.050 4.078 -0.028 RESID 67 (R): C 177.800 177.800 178.347 -0.547 RESID 67 (R): CA 56.500 56.500 58.678 -2.178 RESID 67 (R): CB 25.300 25.300 30.204 -4.904 RESID 67 (R): H 8.640 8.640 8.002 0.638 RESID 68 (K): N 118.400 118.400 120.261 -1.861 RESID 68 (K): HA 3.390 3.390 4.002 -0.612 RESID 68 (K): C 173.800 173.800 177.789 -3.989 RESID 68 (K): CA 55.500 55.500 58.161 -2.661 RESID 68 (K): CB 28.000 28.000 32.349 -4.349 RESID 68 (K): H 7.860 7.860 7.447 0.413 RESID 69 (S): N 114.500 114.500 113.067 1.433 RESID 69 (S): HA 4.200 4.200 4.247 -0.047 RESID 69 (S): C 170.300 170.300 174.696 -4.396 RESID 69 (S): CA 55.700 55.700 58.230 -2.530 RESID 69 (S): CB 61.500 61.500 62.981 -1.481 RESID 69 (S): H 7.060 7.060 7.815 -0.755 N HA C CA CB H RESID 3 (S): 1.953 -0.040 -1.730 -2.842 -1.523 -0.140 RESID 4 (F): -0.138 -0.050 -2.913 -3.019 -3.240 0.290 RESID 5 (K): -1.648 0.456 -1.868 -3.157 -2.341 0.129 RESID 6 (K): 5.743 ----- -2.440 -3.908 ----- -0.196 RESID 7 (Q): 3.058 0.149 -1.609 -1.949 -2.339 0.151 RESID 8 (E): 3.032 0.162 -2.482 -4.049 -1.913 0.207 RESID 9 (K): 1.549 -0.178 -2.708 -3.304 -3.078 -0.267 RESID 10 (T): 4.866 -0.154 -2.176 -2.695 -3.244 0.531 RESID 11 (P): ----- -0.438 -2.775 -2.302 -3.595 ----- RESID 12 (K): 1.169 -0.363 ----- -2.792 -2.709 -0.068 RESID 13 (T): 0.840 -0.349 -2.840 -3.130 -2.329 0.344 RESID 14 (P): ----- -0.113 -2.508 -2.843 -2.914 ----- RESID 15 (K): 3.348 0.264 ----- -3.269 0.539 0.202 RESID 16 (G): 2.841 ----- -3.969 -2.432 ----- -0.196 RESID 17 (P): ----- -0.019 -2.398 -2.401 -2.901 ----- RESID 18 (S): 0.846 -0.125 -3.050 -3.541 -2.086 -0.153 RESID 19 (S): 1.594 -0.333 -2.760 -0.773 -2.698 1.256 RESID 20 (V): -2.464 -0.236 -2.691 -1.813 -2.695 -0.353 RESID 21 (E): -0.836 -0.169 -2.305 -2.677 -3.065 -0.537 RESID 22 (D): 0.778 -0.049 -2.178 -3.006 -2.727 0.024 RESID 23 (I): 0.774 -0.577 -2.584 -1.549 -3.553 -0.231 RESID 24 (K): 0.299 -0.759 -3.545 -2.230 -2.016 -0.115 RESID 25 (A): -2.179 -0.168 -1.364 -2.575 -3.646 -0.590 RESID 26 (K): 0.727 -0.129 -1.541 -2.131 -2.452 -0.767 RESID 27 (M): 1.868 -0.369 -2.773 1.013 -1.252 0.341 RESID 28 (Q): 0.766 -0.161 -2.830 -1.621 -1.834 0.947 RESID 29 (A): -1.916 0.145 -2.383 -3.198 -3.260 -0.442 RESID 30 (S): -2.286 -0.043 ----- -3.699 -3.052 -0.145 RESID 31 (I): 0.107 -0.076 -2.781 -2.606 -3.590 -0.068 RESID 32 (E): 4.695 -0.254 -2.672 -1.688 -3.250 -0.482 RESID 33 (K): -2.559 -0.126 -4.541 -3.924 -4.516 -0.609 RESID 34 (G): 0.651 ----- -3.180 -2.598 ----- -0.607 RESID 35 (G): 0.157 ----- -5.542 -3.972 ----- 0.254 RESID 36 (S): -0.344 0.143 -3.464 -3.358 -2.446 0.262 RESID 37 (L): -2.330 0.226 -1.611 -0.572 -1.642 0.570 RESID 38 (P): ----- -0.362 -1.696 -0.710 -3.438 ----- RESID 39 (K): 2.613 0.103 -4.532 -3.892 -1.827 0.649 RESID 40 (V): -2.217 0.138 -2.982 -3.122 -2.169 -0.795 RESID 41 (E): 1.933 0.104 -3.269 -2.813 -2.472 -0.231 RESID 42 (A): -2.993 -0.313 -2.087 -2.087 -2.760 0.127 RESID 43 (K): -6.224 -0.018 -2.237 -3.928 -2.477 -1.088 RESID 44 (F): 1.861 -0.243 -3.831 -1.551 -2.412 0.052 RESID 45 (I): 0.470 0.020 -2.763 -2.282 -2.490 -0.098 RESID 46 (N): -2.421 -0.061 -3.636 -2.563 -2.770 -0.753 RESID 47 (Y): 0.076 0.101 -3.437 -3.748 -3.096 -0.579 RESID 48 (V): -2.986 0.050 -1.681 -2.980 -3.178 -0.261 RESID 49 (K): 1.876 -0.276 -2.374 -1.295 -2.204 -0.266 RESID 50 (N): -1.672 -0.148 -2.233 -2.445 -2.314 0.241 RESID 51 (C): -1.947 ----- -1.838 -2.607 -4.920 1.021 RESID 52 (F): -5.876 -0.211 -2.833 -1.483 -4.992 -1.036 RESID 53 (R): -7.874 ----- -3.968 -4.348 -6.416 -0.402 RESID 54 (M): -0.910 0.132 -2.450 -2.388 0.095 -1.187 RESID 55 (T): -0.007 0.021 -2.768 -4.396 -1.599 0.223 RESID 56 (D): 0.781 -0.457 -2.587 -2.013 -3.577 -0.202 RESID 57 (Q): 0.731 -0.098 -1.678 -2.420 -3.002 -0.138 RESID 58 (E): 2.009 -0.052 -2.482 -2.180 -2.592 -0.640 RESID 59 (A): 0.957 -0.188 -2.219 -2.517 -2.775 0.004 RESID 60 (I): -2.966 -0.119 -3.102 -1.777 -3.237 -0.502 RESID 61 (Q): 0.348 -0.095 -2.176 -2.660 -2.963 -0.597 RESID 62 (D): -0.517 -0.136 -1.448 -2.322 -2.938 0.263 RESID 63 (L): -0.263 -0.077 -3.348 -2.204 -2.828 -0.148 RESID 64 (W): 1.185 -0.188 -4.943 -5.265 -2.549 0.301 RESID 65 (Q): -1.943 -0.539 -1.979 -3.815 -3.557 -0.303 RESID 66 (W): -1.374 -0.529 -3.052 -1.962 -5.149 -0.438 RESID 67 (R): 3.662 -0.028 -0.547 -2.178 -4.904 0.638 RESID 68 (K): -1.861 -0.612 -3.989 -2.661 -4.349 0.413 RESID 69 (S): 1.433 -0.047 -4.396 -2.530 -1.481 -0.755 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 64 Average Difference: 0.002 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 65 Average Difference: 0.133 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 2.870 ppm Count: 65 Average Difference: 2.723 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 2.801 ppm Count: 68 Average Difference: 2.617 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 3.040 ppm Count: 64 Average Difference: 2.833 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 64 Average Difference: 0.110 +/- 0.497 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 120.775 1.625 RESID 2 (E): HA 4.130 4.130 4.282 -0.152 RESID 2 (E): C 173.800 173.800 176.567 -2.767 RESID 2 (E): CA 54.100 54.100 56.346 -2.246 RESID 2 (E): CB 27.300 27.300 29.988 -2.688 RESID 2 (E): H 8.490 8.490 8.596 -0.106 RESID 3 (S): N 116.300 116.300 115.717 0.583 RESID 3 (S): HA 4.240 4.240 4.249 -0.009 RESID 3 (S): C 171.500 171.500 173.681 -2.181 RESID 3 (S): CA 55.800 55.800 59.262 -3.462 RESID 3 (S): CB 60.900 60.900 62.961 -2.061 RESID 3 (S): H 8.210 8.210 8.529 -0.319 RESID 4 (F): N 121.700 121.700 120.818 0.882 RESID 4 (F): HA 4.480 4.480 4.639 -0.159 RESID 4 (F): C 172.800 172.800 175.429 -2.629 RESID 4 (F): CA 55.000 55.000 58.712 -3.712 RESID 4 (F): CB 36.500 36.500 39.888 -3.388 RESID 4 (F): H 8.040 8.040 8.333 -0.293 RESID 5 (K): N 122.600 122.600 120.400 2.200 RESID 5 (K): HA 4.120 4.120 4.633 -0.513 RESID 5 (K): C 173.400 173.400 175.034 -1.634 RESID 5 (K): CA 53.400 53.400 55.614 -2.214 RESID 5 (K): CB 30.100 30.100 34.340 -4.240 RESID 5 (K): H 7.990 7.990 7.843 0.147 RESID 6 (K): N 122.800 122.800 122.013 0.787 RESID 6 (K): C 173.700 173.700 175.358 -1.658 RESID 6 (K): CA 53.700 53.700 56.212 -2.512 RESID 6 (K): H 8.160 8.160 8.474 -0.314 RESID 7 (Q): N 120.800 120.800 122.295 -1.495 RESID 7 (Q): HA 4.530 4.530 4.408 0.122 RESID 7 (Q): C 173.600 173.600 176.475 -2.875 RESID 7 (Q): CA 53.700 53.700 56.253 -2.553 RESID 7 (Q): CB 27.300 27.300 29.595 -2.295 RESID 7 (Q): H 8.240 8.240 8.646 -0.406 RESID 8 (E): N 121.400 121.400 118.869 2.531 RESID 8 (E): HA 4.200 4.200 4.006 0.194 RESID 8 (E): C 173.100 173.100 176.244 -3.144 RESID 8 (E): CA 52.900 52.900 58.339 -5.439 RESID 8 (E): CB 27.600 27.600 29.035 -1.435 RESID 8 (E): H 8.270 8.270 8.837 -0.567 RESID 9 (K): N 123.000 123.000 118.467 4.533 RESID 9 (K): HA 4.240 4.240 4.557 -0.317 RESID 9 (K): C 173.700 173.700 174.943 -1.243 RESID 9 (K): CA 53.500 53.500 55.070 -1.570 RESID 9 (K): CB 30.100 30.100 33.983 -3.883 RESID 9 (K): H 8.390 8.390 7.971 0.419 RESID 10 (T): N 117.900 117.900 117.559 0.341 RESID 10 (T): HA 4.450 4.450 4.199 0.251 RESID 10 (T): C 170.000 170.000 172.994 -2.994 RESID 10 (T): CA 57.000 57.000 61.434 -4.434 RESID 10 (T): CB 66.800 66.800 68.536 -1.736 RESID 10 (T): H 8.140 8.140 8.398 -0.258 RESID 11 (P): HA 4.310 4.310 4.476 -0.166 RESID 11 (P): C 173.800 173.800 176.445 -2.645 RESID 11 (P): CA 60.400 60.400 63.220 -2.820 RESID 11 (P): CB 29.300 29.300 32.597 -3.297 RESID 12 (K): N 121.700 121.700 120.674 1.026 RESID 12 (K): HA 4.210 4.210 4.624 -0.414 RESID 12 (K): CA 53.500 53.500 55.740 -2.240 RESID 12 (K): CB 30.200 30.200 33.541 -3.341 RESID 12 (K): H 8.380 8.380 8.417 -0.037 RESID 13 (T): N 115.600 115.600 117.075 -1.475 RESID 13 (T): HA 4.360 4.360 4.714 -0.354 RESID 13 (T): C 169.800 169.800 172.192 -2.392 RESID 13 (T): CA 55.800 55.800 60.293 -4.493 RESID 13 (T): CB 67.800 67.800 69.469 -1.669 RESID 13 (T): H 7.940 7.940 8.127 -0.187 RESID 14 (P): HA 4.390 4.390 4.534 -0.143 RESID 14 (P): C 174.000 174.000 175.337 -1.337 RESID 14 (P): CA 60.300 60.300 62.928 -2.628 RESID 14 (P): CB 29.200 29.200 32.021 -2.821 RESID 15 (K): N 121.700 121.700 120.533 1.167 RESID 15 (K): HA 4.210 4.210 4.373 -0.163 RESID 15 (K): CA 53.500 53.500 55.553 -2.053 RESID 15 (K): CB 30.300 30.300 34.337 -4.037 RESID 15 (K): H 8.360 8.360 8.094 0.266 RESID 16 (G): N 110.100 110.100 110.805 -0.705 RESID 16 (G): C 168.900 168.900 172.264 -3.364 RESID 16 (G): CA 41.700 41.700 44.697 -2.998 RESID 16 (G): H 8.220 8.220 8.570 -0.350 RESID 17 (P): HA 4.380 4.380 4.762 -0.382 RESID 17 (P): C 174.600 174.600 176.871 -2.271 RESID 17 (P): CA 60.500 60.500 61.572 -1.072 RESID 17 (P): CB 29.400 29.400 33.238 -3.838 RESID 18 (S): N 116.500 116.500 115.945 0.555 RESID 18 (S): HA 4.420 4.420 4.708 -0.288 RESID 18 (S): C 171.300 171.300 173.747 -2.447 RESID 18 (S): CA 55.900 55.900 59.109 -3.209 RESID 18 (S): CB 61.400 61.400 62.166 -0.766 RESID 18 (S): H 8.520 8.520 8.724 -0.204 RESID 19 (S): N 117.700 117.700 115.705 1.995 RESID 19 (S): HA 4.370 4.370 4.716 -0.346 RESID 19 (S): C 172.600 172.600 174.863 -2.263 RESID 19 (S): CA 55.500 55.500 57.442 -1.942 RESID 19 (S): CB 61.400 61.400 65.628 -4.228 RESID 19 (S): H 8.490 8.490 7.562 0.928 RESID 20 (V): N 120.500 120.500 124.390 -3.890 RESID 20 (V): HA 3.490 3.490 3.803 -0.313 RESID 20 (V): C 174.300 174.300 176.958 -2.658 RESID 20 (V): CA 63.500 63.500 65.292 -1.792 RESID 20 (V): CB 28.900 28.900 31.244 -2.344 RESID 20 (V): H 8.310 8.310 8.810 -0.500 RESID 21 (E): N 118.700 118.700 118.997 -0.297 RESID 21 (E): HA 3.630 3.630 3.867 -0.237 RESID 21 (E): C 176.300 176.300 178.820 -2.520 RESID 21 (E): CA 56.900 56.900 59.217 -2.317 RESID 21 (E): CB 25.900 25.900 28.409 -2.509 RESID 21 (E): H 8.110 8.110 8.670 -0.560 RESID 22 (D): N 120.400 120.400 120.074 0.326 RESID 22 (D): HA 4.260 4.260 4.180 0.080 RESID 22 (D): C 175.600 175.600 177.566 -1.966 RESID 22 (D): CA 54.200 54.200 57.160 -2.959 RESID 22 (D): CB 37.900 37.900 40.314 -2.414 RESID 22 (D): H 7.810 7.810 7.963 -0.153 RESID 23 (I): N 120.900 120.900 120.315 0.585 RESID 23 (I): HA 3.100 3.100 3.657 -0.557 RESID 23 (I): C 175.100 175.100 177.680 -2.580 RESID 23 (I): CA 62.300 62.300 63.389 -1.089 RESID 23 (I): CB 34.300 34.300 37.811 -3.511 RESID 23 (I): H 7.670 7.670 7.780 -0.110 RESID 24 (K): N 120.000 120.000 120.122 -0.122 RESID 24 (K): HA 3.090 3.090 3.757 -0.667 RESID 24 (K): C 175.400 175.400 178.698 -3.298 RESID 24 (K): CA 57.400 57.400 59.149 -1.749 RESID 24 (K): CB 29.600 29.600 31.363 -1.763 RESID 24 (K): H 8.060 8.060 8.051 0.009 RESID 25 (A): N 119.000 119.000 121.254 -2.254 RESID 25 (A): HA 4.030 4.030 4.033 -0.003 RESID 25 (A): C 178.700 178.700 179.979 -1.279 RESID 25 (A): CA 52.300 52.300 55.262 -2.962 RESID 25 (A): CB 14.700 14.700 18.205 -3.505 RESID 25 (A): H 7.410 7.410 7.909 -0.499 RESID 26 (K): N 120.100 120.100 118.159 1.941 RESID 26 (K): HA 4.050 4.050 4.015 0.035 RESID 26 (K): C 177.600 177.600 179.071 -1.471 RESID 26 (K): CA 56.600 56.600 59.475 -2.875 RESID 26 (K): CB 29.600 29.600 32.209 -2.609 RESID 26 (K): H 7.760 7.760 8.182 -0.422 RESID 27 (M): N 120.900 120.900 119.784 1.116 RESID 27 (M): HA 4.220 4.220 4.310 -0.090 RESID 27 (M): C 175.900 175.900 178.508 -2.608 RESID 27 (M): CA 58.000 58.000 59.843 -1.843 RESID 27 (M): CB 30.600 30.600 32.759 -2.159 RESID 27 (M): H 8.620 8.620 8.003 0.617 RESID 28 (Q): N 119.700 119.700 118.960 0.740 RESID 28 (Q): HA 4.040 4.040 4.131 -0.091 RESID 28 (Q): C 175.500 175.500 178.217 -2.717 RESID 28 (Q): CA 56.700 56.700 59.181 -2.481 RESID 28 (Q): CB 25.700 25.700 28.086 -2.386 RESID 28 (Q): H 8.970 8.970 8.359 0.611 RESID 29 (A): N 120.900 120.900 122.048 -1.148 RESID 29 (A): HA 4.160 4.160 4.011 0.149 RESID 29 (A): C 177.500 177.500 179.920 -2.420 RESID 29 (A): CA 52.100 52.100 55.255 -3.155 RESID 29 (A): CB 14.800 14.800 18.125 -3.325 RESID 29 (A): H 7.940 7.940 8.507 -0.567 RESID 30 (S): N 112.900 112.900 114.838 -1.938 RESID 30 (S): HA 4.180 4.180 4.181 -0.001 RESID 30 (S): CA 58.900 58.900 63.062 -4.162 RESID 30 (S): CB 60.000 60.000 63.170 -3.170 RESID 30 (S): H 7.780 7.780 7.780 -0.000 RESID 31 (I): N 122.000 122.000 121.118 0.882 RESID 31 (I): HA 3.850 3.850 3.922 -0.072 RESID 31 (I): C 173.900 173.900 176.528 -2.628 RESID 31 (I): CA 61.500 61.500 63.459 -1.959 RESID 31 (I): CB 34.900 34.900 38.368 -3.468 RESID 31 (I): H 7.940 7.940 7.921 0.019 RESID 32 (E): N 121.800 121.800 117.837 3.963 RESID 32 (E): HA 4.030 4.030 4.261 -0.231 RESID 32 (E): C 175.200 175.200 178.031 -2.831 RESID 32 (E): CA 56.300 56.300 58.047 -1.747 RESID 32 (E): CB 26.500 26.500 30.083 -3.583 RESID 32 (E): H 8.140 8.140 8.466 -0.326 RESID 33 (K): N 116.200 116.200 117.529 -1.329 RESID 33 (K): HA 4.380 4.380 4.534 -0.154 RESID 33 (K): C 173.800 173.800 177.801 -4.001 RESID 33 (K): CA 52.900 52.900 56.369 -3.469 RESID 33 (K): CB 29.500 29.500 34.110 -4.610 RESID 33 (K): H 7.350 7.350 8.317 -0.967 RESID 34 (G): N 107.400 107.400 107.042 0.358 RESID 34 (G): C 172.400 172.400 175.081 -2.681 RESID 34 (G): CA 42.600 42.600 45.009 -2.409 RESID 34 (G): H 7.830 7.830 8.203 -0.373 RESID 35 (G): N 109.200 109.200 108.839 0.361 RESID 35 (G): C 169.500 169.500 174.107 -4.607 RESID 35 (G): CA 41.600 41.600 45.195 -3.595 RESID 35 (G): H 8.330 8.330 7.783 0.547 RESID 36 (S): N 112.700 112.700 115.796 -3.096 RESID 36 (S): HA 4.610 4.610 4.714 -0.104 RESID 36 (S): C 171.000 171.000 172.644 -1.644 RESID 36 (S): CA 54.000 54.000 57.775 -3.775 RESID 36 (S): CB 62.300 62.300 65.522 -3.222 RESID 36 (S): H 8.150 8.150 7.892 0.258 RESID 37 (L): N 122.700 122.700 124.059 -1.359 RESID 37 (L): HA 4.160 4.160 4.665 -0.505 RESID 37 (L): C 173.600 173.600 174.733 -1.133 RESID 37 (L): CA 53.400 53.400 52.079 1.321 RESID 37 (L): CB 40.500 40.500 45.151 -4.651 RESID 37 (L): H 8.380 8.380 8.362 0.018 RESID 38 (P): HA 4.270 4.270 4.687 -0.417 RESID 38 (P): C 174.400 174.400 176.788 -2.388 RESID 38 (P): CA 61.400 61.400 62.813 -1.413 RESID 38 (P): CB 29.800 29.800 32.765 -2.965 RESID 39 (K): N 122.300 122.300 120.194 2.106 RESID 39 (K): HA 4.380 4.380 4.494 -0.114 RESID 39 (K): C 172.300 172.300 176.375 -4.075 RESID 39 (K): CA 53.700 53.700 57.060 -3.361 RESID 39 (K): CB 31.300 31.300 33.529 -2.228 RESID 39 (K): H 8.920 8.920 8.482 0.438 RESID 40 (V): N 118.500 118.500 120.929 -2.429 RESID 40 (V): HA 4.280 4.280 4.392 -0.112 RESID 40 (V): C 173.600 173.600 176.090 -2.490 RESID 40 (V): CA 58.100 58.100 60.129 -2.029 RESID 40 (V): CB 31.400 31.400 34.367 -2.967 RESID 40 (V): H 7.000 7.000 7.739 -0.739 RESID 41 (E): N 131.800 131.800 128.740 3.060 RESID 41 (E): HA 3.950 3.950 3.334 0.616 RESID 41 (E): C 174.700 174.700 177.655 -2.955 RESID 41 (E): CA 57.700 57.700 59.471 -1.771 RESID 41 (E): CB 27.100 27.100 29.086 -1.986 RESID 41 (E): H 8.820 8.820 9.103 -0.283 RESID 42 (A): N 117.700 117.700 122.166 -4.466 RESID 42 (A): HA 3.790 3.790 4.118 -0.328 RESID 42 (A): C 178.000 178.000 180.003 -2.003 RESID 42 (A): CA 52.900 52.900 54.870 -1.970 RESID 42 (A): CB 15.400 15.400 18.060 -2.660 RESID 42 (A): H 8.630 8.630 8.434 0.196 RESID 43 (K): N 113.500 113.500 119.397 -5.897 RESID 43 (K): HA 4.090 4.090 4.120 -0.030 RESID 43 (K): C 176.600 176.600 178.929 -2.329 RESID 43 (K): CA 55.200 55.200 58.556 -3.356 RESID 43 (K): CB 30.000 30.000 32.080 -2.080 RESID 43 (K): H 6.530 6.530 7.687 -1.157 RESID 44 (F): N 123.600 123.600 121.943 1.657 RESID 44 (F): HA 3.940 3.940 4.264 -0.324 RESID 44 (F): C 173.300 173.300 177.406 -4.106 RESID 44 (F): CA 60.300 60.300 61.742 -1.442 RESID 44 (F): CB 36.700 36.700 39.086 -2.386 RESID 44 (F): H 8.610 8.610 8.325 0.285 RESID 45 (I): N 119.600 119.600 118.988 0.612 RESID 45 (I): HA 3.370 3.370 3.304 0.066 RESID 45 (I): C 174.700 174.700 177.347 -2.647 RESID 45 (I): CA 63.500 63.500 65.503 -2.003 RESID 45 (I): CB 35.000 35.000 37.441 -2.441 RESID 45 (I): H 8.690 8.690 8.404 0.286 RESID 46 (N): N 115.900 115.900 118.825 -2.925 RESID 46 (N): HA 4.250 4.250 4.278 -0.028 RESID 46 (N): C 173.800 173.800 177.263 -3.463 RESID 46 (N): CA 53.800 53.800 56.447 -2.647 RESID 46 (N): CB 35.600 35.600 38.327 -2.727 RESID 46 (N): H 7.320 7.320 8.135 -0.815 RESID 47 (Y): N 120.900 120.900 120.701 0.199 RESID 47 (Y): HA 4.290 4.290 4.280 0.010 RESID 47 (Y): C 174.400 174.400 177.597 -3.197 RESID 47 (Y): CA 58.200 58.200 61.334 -3.134 RESID 47 (Y): CB 35.800 35.800 38.685 -2.885 RESID 47 (Y): H 7.840 7.840 8.121 -0.281 RESID 48 (V): N 117.800 117.800 120.074 -2.274 RESID 48 (V): HA 3.470 3.470 3.270 0.200 RESID 48 (V): C 176.300 176.300 177.624 -1.324 RESID 48 (V): CA 63.800 63.800 66.942 -3.142 RESID 48 (V): CB 28.400 28.400 31.179 -2.779 RESID 48 (V): H 8.260 8.260 8.267 -0.007 RESID 49 (K): N 119.700 119.700 119.562 0.138 RESID 49 (K): HA 3.950 3.950 3.912 0.038 RESID 49 (K): C 176.400 176.400 178.560 -2.160 RESID 49 (K): CA 57.600 57.600 59.924 -2.324 RESID 49 (K): CB 29.900 29.900 32.146 -2.246 RESID 49 (K): H 8.070 8.070 8.103 -0.033 RESID 50 (N): N 115.600 115.600 117.303 -1.703 RESID 50 (N): HA 4.350 4.350 4.442 -0.092 RESID 50 (N): C 174.100 174.100 176.490 -2.390 RESID 50 (N): CA 53.000 53.000 55.566 -2.566 RESID 50 (N): CB 36.300 36.300 38.700 -2.401 RESID 50 (N): H 8.080 8.080 8.095 -0.015 RESID 51 (C): N 115.800 115.800 115.550 0.250 RESID 51 (C): C 172.800 172.800 174.149 -1.349 RESID 51 (C): CA 58.800 58.800 60.580 -1.780 RESID 51 (C): CB 24.200 24.200 29.123 -4.923 RESID 51 (C): H 8.480 8.480 7.868 0.612 RESID 52 (F): N 112.700 112.700 117.802 -5.102 RESID 52 (F): HA 4.620 4.620 4.632 -0.012 RESID 52 (F): C 171.900 171.900 174.467 -2.567 RESID 52 (F): CA 54.600 54.600 58.049 -3.449 RESID 52 (F): CB 36.900 36.900 41.457 -4.557 RESID 52 (F): H 7.230 7.230 8.163 -0.933 RESID 53 (R): N 114.500 114.500 120.422 -5.922 RESID 53 (R): C 172.000 172.000 175.622 -3.622 RESID 53 (R): CA 53.900 53.900 56.759 -2.859 RESID 53 (R): CB 23.500 23.500 29.364 -5.864 RESID 53 (R): H 7.200 7.200 8.255 -1.054 RESID 54 (M): N 116.800 116.800 121.767 -4.967 RESID 54 (M): HA 4.430 4.430 4.204 0.226 RESID 54 (M): C 172.600 172.600 177.682 -5.082 RESID 54 (M): CA 52.800 52.800 57.128 -4.328 RESID 54 (M): CB 31.500 31.500 32.992 -1.492 RESID 54 (M): H 6.770 6.770 8.457 -1.687 RESID 55 (T): N 110.800 110.800 110.746 0.054 RESID 55 (T): HA 4.280 4.280 3.886 0.394 RESID 55 (T): C 171.800 171.800 173.661 -1.861 RESID 55 (T): CA 58.400 58.400 64.645 -6.245 RESID 55 (T): CB 67.400 67.400 67.997 -0.597 RESID 55 (T): H 8.480 8.480 8.220 0.260 RESID 56 (D): N 123.800 123.800 123.012 0.788 RESID 56 (D): HA 4.480 4.480 4.693 -0.213 RESID 56 (D): C 173.200 173.200 176.183 -2.983 RESID 56 (D): CA 51.600 51.600 54.029 -2.429 RESID 56 (D): CB 39.100 39.100 40.835 -1.735 RESID 56 (D): H 7.450 7.450 8.076 -0.626 RESID 57 (Q): N 126.600 126.600 125.403 1.197 RESID 57 (Q): HA 3.800 3.800 3.973 -0.173 RESID 57 (Q): C 175.400 175.400 177.519 -2.119 RESID 57 (Q): CA 56.600 56.600 58.809 -2.209 RESID 57 (Q): CB 25.600 25.600 28.551 -2.951 RESID 57 (Q): H 8.880 8.880 8.843 0.037 RESID 58 (E): N 119.400 119.400 117.816 1.584 RESID 58 (E): HA 3.980 3.980 4.105 -0.125 RESID 58 (E): C 175.900 175.900 178.330 -2.430 RESID 58 (E): CA 56.900 56.900 59.074 -2.174 RESID 58 (E): CB 26.300 26.300 28.918 -2.618 RESID 58 (E): H 8.220 8.220 8.898 -0.678 RESID 59 (A): N 123.300 123.300 122.455 0.845 RESID 59 (A): HA 4.100 4.100 4.220 -0.120 RESID 59 (A): C 177.400 177.400 179.811 -2.411 RESID 59 (A): CA 51.900 51.900 54.621 -2.721 RESID 59 (A): CB 15.900 15.900 18.444 -2.544 RESID 59 (A): H 7.710 7.710 7.612 0.098 RESID 60 (I): N 117.300 117.300 119.874 -2.574 RESID 60 (I): HA 3.500 3.500 3.797 -0.297 RESID 60 (I): C 175.100 175.100 178.288 -3.188 RESID 60 (I): CA 63.800 63.800 65.081 -1.281 RESID 60 (I): CB 34.800 34.800 38.136 -3.336 RESID 60 (I): H 8.130 8.130 8.031 0.099 RESID 61 (Q): N 118.800 118.800 119.070 -0.270 RESID 61 (Q): HA 4.180 4.180 4.250 -0.070 RESID 61 (Q): C 175.900 175.900 178.078 -2.178 RESID 61 (Q): CA 56.300 56.300 58.874 -2.574 RESID 61 (Q): CB 25.000 25.000 27.878 -2.878 RESID 61 (Q): H 8.000 8.000 8.763 -0.763 RESID 62 (D): N 121.000 121.000 121.382 -0.382 RESID 62 (D): HA 4.390 4.390 4.557 -0.167 RESID 62 (D): C 177.200 177.200 178.593 -1.393 RESID 62 (D): CA 55.000 55.000 57.255 -2.255 RESID 62 (D): CB 37.900 37.900 40.984 -3.084 RESID 62 (D): H 8.020 8.020 7.826 0.194 RESID 63 (L): N 120.700 120.700 121.169 -0.469 RESID 63 (L): HA 4.200 4.200 4.428 -0.228 RESID 63 (L): C 175.600 175.600 178.717 -3.117 RESID 63 (L): CA 55.400 55.400 57.715 -2.315 RESID 63 (L): CB 39.400 39.400 41.690 -2.289 RESID 63 (L): H 8.220 8.220 8.245 -0.025 RESID 64 (W): N 122.400 122.400 122.093 0.307 RESID 64 (W): HA 4.030 4.030 3.848 0.182 RESID 64 (W): C 173.500 173.500 178.194 -4.694 RESID 64 (W): CA 56.200 56.200 60.206 -4.006 RESID 64 (W): CB 26.800 26.800 30.064 -3.264 RESID 64 (W): H 8.890 8.890 8.877 0.014 RESID 65 (Q): N 116.700 116.700 117.059 -0.359 RESID 65 (Q): HA 3.290 3.290 3.841 -0.551 RESID 65 (Q): C 176.200 176.200 177.899 -1.699 RESID 65 (Q): CA 55.900 55.900 59.351 -3.451 RESID 65 (Q): CB 24.700 24.700 28.265 -3.565 RESID 65 (Q): H 8.310 8.310 8.488 -0.178 RESID 66 (W): N 119.500 119.500 122.211 -2.711 RESID 66 (W): HA 4.010 4.010 4.340 -0.330 RESID 66 (W): C 175.100 175.100 177.785 -2.685 RESID 66 (W): CA 58.100 58.100 60.891 -2.791 RESID 66 (W): CB 24.600 24.600 29.622 -5.022 RESID 66 (W): H 7.750 7.750 8.127 -0.377 RESID 67 (R): N 122.300 122.300 120.395 1.905 RESID 67 (R): HA 4.050 4.050 3.969 0.081 RESID 67 (R): C 177.800 177.800 178.526 -0.726 RESID 67 (R): CA 56.500 56.500 58.816 -2.316 RESID 67 (R): CB 25.300 25.300 29.863 -4.563 RESID 67 (R): H 8.640 8.640 8.179 0.461 RESID 68 (K): N 118.400 118.400 118.395 0.005 RESID 68 (K): HA 3.390 3.390 3.923 -0.533 RESID 68 (K): C 173.800 173.800 177.579 -3.779 RESID 68 (K): CA 55.500 55.500 57.814 -2.314 RESID 68 (K): CB 28.000 28.000 31.493 -3.493 RESID 68 (K): H 7.860 7.860 7.782 0.078 RESID 69 (S): N 114.500 114.500 113.320 1.180 RESID 69 (S): HA 4.200 4.200 4.287 -0.087 RESID 69 (S): C 170.300 170.300 173.130 -2.830 RESID 69 (S): CA 55.700 55.700 58.471 -2.771 RESID 69 (S): CB 61.500 61.500 62.806 -1.306 RESID 69 (S): H 7.060 7.060 7.352 -0.292 N HA C CA CB H RESID 3 (S): 0.583 -0.009 -2.181 -3.462 -2.061 -0.319 RESID 4 (F): 0.882 -0.159 -2.629 -3.712 -3.388 -0.293 RESID 5 (K): 2.200 -0.513 -1.634 -2.214 -4.240 0.147 RESID 6 (K): 0.787 ----- -1.658 -2.512 ----- -0.314 RESID 7 (Q): -1.495 0.122 -2.875 -2.553 -2.295 -0.406 RESID 8 (E): 2.531 0.194 -3.144 -5.439 -1.435 -0.567 RESID 9 (K): 4.533 -0.317 -1.243 -1.570 -3.883 0.419 RESID 10 (T): 0.341 0.251 -2.994 -4.434 -1.736 -0.258 RESID 11 (P): ----- -0.166 -2.645 -2.820 -3.297 ----- RESID 12 (K): 1.026 -0.414 ----- -2.240 -3.341 -0.037 RESID 13 (T): -1.475 -0.354 -2.392 -4.493 -1.669 -0.187 RESID 14 (P): ----- -0.143 -1.337 -2.628 -2.821 ----- RESID 15 (K): 1.167 -0.163 ----- -2.053 -4.037 0.266 RESID 16 (G): -0.705 ----- -3.364 -2.998 ----- -0.350 RESID 17 (P): ----- -0.382 -2.271 -1.072 -3.838 ----- RESID 18 (S): 0.555 -0.288 -2.447 -3.209 -0.766 -0.204 RESID 19 (S): 1.995 -0.346 -2.263 -1.942 -4.228 0.928 RESID 20 (V): -3.890 -0.313 -2.658 -1.792 -2.344 -0.500 RESID 21 (E): -0.297 -0.237 -2.520 -2.317 -2.509 -0.560 RESID 22 (D): 0.326 0.080 -1.966 -2.959 -2.414 -0.153 RESID 23 (I): 0.585 -0.557 -2.580 -1.089 -3.511 -0.110 RESID 24 (K): -0.122 -0.667 -3.298 -1.749 -1.763 0.009 RESID 25 (A): -2.254 -0.003 -1.279 -2.962 -3.505 -0.499 RESID 26 (K): 1.941 0.035 -1.471 -2.875 -2.609 -0.422 RESID 27 (M): 1.116 -0.090 -2.608 -1.843 -2.159 0.617 RESID 28 (Q): 0.740 -0.091 -2.717 -2.481 -2.386 0.611 RESID 29 (A): -1.148 0.149 -2.420 -3.155 -3.325 -0.567 RESID 30 (S): -1.938 -0.001 ----- -4.162 -3.170 -0.000 RESID 31 (I): 0.882 -0.072 -2.628 -1.959 -3.468 0.019 RESID 32 (E): 3.963 -0.231 -2.831 -1.747 -3.583 -0.326 RESID 33 (K): -1.329 -0.154 -4.001 -3.469 -4.610 -0.967 RESID 34 (G): 0.358 ----- -2.681 -2.409 ----- -0.373 RESID 35 (G): 0.361 ----- -4.607 -3.595 ----- 0.547 RESID 36 (S): -3.096 -0.104 -1.644 -3.775 -3.222 0.258 RESID 37 (L): -1.359 -0.505 -1.133 1.321 -4.651 0.018 RESID 38 (P): ----- -0.417 -2.388 -1.413 -2.965 ----- RESID 39 (K): 2.106 -0.114 -4.075 -3.361 -2.228 0.438 RESID 40 (V): -2.429 -0.112 -2.490 -2.029 -2.967 -0.739 RESID 41 (E): 3.060 0.616 -2.955 -1.771 -1.986 -0.283 RESID 42 (A): -4.466 -0.328 -2.003 -1.970 -2.660 0.196 RESID 43 (K): -5.897 -0.030 -2.329 -3.356 -2.080 -1.157 RESID 44 (F): 1.657 -0.324 -4.106 -1.442 -2.386 0.285 RESID 45 (I): 0.612 0.066 -2.647 -2.003 -2.441 0.286 RESID 46 (N): -2.925 -0.028 -3.463 -2.647 -2.727 -0.815 RESID 47 (Y): 0.199 0.010 -3.197 -3.134 -2.885 -0.281 RESID 48 (V): -2.274 0.200 -1.324 -3.142 -2.779 -0.007 RESID 49 (K): 0.138 0.038 -2.160 -2.324 -2.246 -0.033 RESID 50 (N): -1.703 -0.092 -2.390 -2.566 -2.401 -0.015 RESID 51 (C): 0.250 ----- -1.349 -1.780 -4.923 0.612 RESID 52 (F): -5.102 -0.012 -2.567 -3.449 -4.557 -0.933 RESID 53 (R): -5.922 ----- -3.622 -2.859 -5.864 -1.054 RESID 54 (M): -4.967 0.226 -5.082 -4.328 -1.492 -1.687 RESID 55 (T): 0.054 0.394 -1.861 -6.245 -0.597 0.260 RESID 56 (D): 0.788 -0.213 -2.983 -2.429 -1.735 -0.626 RESID 57 (Q): 1.197 -0.173 -2.119 -2.209 -2.951 0.037 RESID 58 (E): 1.584 -0.125 -2.430 -2.174 -2.618 -0.678 RESID 59 (A): 0.845 -0.120 -2.411 -2.721 -2.544 0.098 RESID 60 (I): -2.574 -0.297 -3.188 -1.281 -3.336 0.099 RESID 61 (Q): -0.270 -0.070 -2.178 -2.574 -2.878 -0.763 RESID 62 (D): -0.382 -0.167 -1.393 -2.255 -3.084 0.194 RESID 63 (L): -0.469 -0.228 -3.117 -2.315 -2.289 -0.025 RESID 64 (W): 0.307 0.182 -4.694 -4.006 -3.264 0.014 RESID 65 (Q): -0.359 -0.551 -1.699 -3.451 -3.565 -0.178 RESID 66 (W): -2.711 -0.330 -2.685 -2.791 -5.022 -0.377 RESID 67 (R): 1.905 0.081 -0.726 -2.316 -4.563 0.461 RESID 68 (K): 0.005 -0.533 -3.779 -2.314 -3.493 0.078 RESID 69 (S): 1.180 -0.087 -2.830 -2.771 -1.306 -0.292 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 64 Average Difference: 0.268 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 65 Average Difference: 0.140 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 2.717 ppm Count: 65 Average Difference: 2.571 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 2.857 ppm Count: 68 Average Difference: 2.648 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 3.109 ppm Count: 64 Average Difference: 2.934 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 64 Average Difference: 0.165 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 119.903 2.497 RESID 2 (E): HA 4.130 4.130 4.960 -0.830 RESID 2 (E): C 173.800 173.800 177.309 -3.509 RESID 2 (E): CA 54.100 54.100 56.452 -2.352 RESID 2 (E): CB 27.300 27.300 30.326 -3.026 RESID 2 (E): H 8.490 8.490 8.481 0.009 RESID 3 (S): N 116.300 116.300 116.554 -0.254 RESID 3 (S): HA 4.240 4.240 4.466 -0.226 RESID 3 (S): C 171.500 171.500 175.343 -3.843 RESID 3 (S): CA 55.800 55.800 59.483 -3.683 RESID 3 (S): CB 60.900 60.900 62.985 -2.085 RESID 3 (S): H 8.210 8.210 8.789 -0.579 RESID 4 (F): N 121.700 121.700 120.942 0.758 RESID 4 (F): HA 4.480 4.480 4.350 0.130 RESID 4 (F): C 172.800 172.800 175.585 -2.785 RESID 4 (F): CA 55.000 55.000 58.344 -3.344 RESID 4 (F): CB 36.500 36.500 38.712 -2.212 RESID 4 (F): H 8.040 8.040 8.356 -0.316 RESID 5 (K): N 122.600 122.600 117.410 5.190 RESID 5 (K): HA 4.120 4.120 4.408 -0.288 RESID 5 (K): C 173.400 173.400 174.616 -1.216 RESID 5 (K): CA 53.400 53.400 55.366 -1.966 RESID 5 (K): CB 30.100 30.100 34.698 -4.598 RESID 5 (K): H 7.990 7.990 6.810 1.180 RESID 6 (K): N 122.800 122.800 119.528 3.272 RESID 6 (K): C 173.700 173.700 176.811 -3.111 RESID 6 (K): CA 53.700 53.700 56.546 -2.846 RESID 6 (K): H 8.160 8.160 8.433 -0.273 RESID 7 (Q): N 120.800 120.800 119.750 1.050 RESID 7 (Q): HA 4.530 4.530 4.444 0.086 RESID 7 (Q): C 173.600 173.600 175.148 -1.548 RESID 7 (Q): CA 53.700 53.700 55.865 -2.165 RESID 7 (Q): CB 27.300 27.300 29.365 -2.065 RESID 7 (Q): H 8.240 8.240 8.055 0.185 RESID 8 (E): N 121.400 121.400 119.960 1.440 RESID 8 (E): HA 4.200 4.200 4.598 -0.398 RESID 8 (E): C 173.100 173.100 176.068 -2.968 RESID 8 (E): CA 52.900 52.900 55.807 -2.907 RESID 8 (E): CB 27.600 27.600 31.515 -3.915 RESID 8 (E): H 8.270 8.270 8.070 0.200 RESID 9 (K): N 123.000 123.000 123.821 -0.821 RESID 9 (K): HA 4.240 4.240 4.286 -0.046 RESID 9 (K): C 173.700 173.700 175.996 -2.296 RESID 9 (K): CA 53.500 53.500 56.743 -3.243 RESID 9 (K): CB 30.100 30.100 32.525 -2.425 RESID 9 (K): H 8.390 8.390 8.879 -0.489 RESID 10 (T): N 117.900 117.900 113.689 4.211 RESID 10 (T): HA 4.450 4.450 4.237 0.213 RESID 10 (T): C 170.000 170.000 173.299 -3.299 RESID 10 (T): CA 57.000 57.000 62.496 -5.496 RESID 10 (T): CB 66.800 66.800 67.741 -0.941 RESID 10 (T): H 8.140 8.140 7.945 0.195 RESID 11 (P): HA 4.310 4.310 4.284 0.026 RESID 11 (P): C 173.800 173.800 177.215 -3.415 RESID 11 (P): CA 60.400 60.400 63.735 -3.335 RESID 11 (P): CB 29.300 29.300 32.029 -2.729 RESID 12 (K): N 121.700 121.700 117.399 4.301 RESID 12 (K): HA 4.210 4.210 4.135 0.075 RESID 12 (K): CA 53.500 53.500 57.499 -3.999 RESID 12 (K): CB 30.200 30.200 30.577 -0.377 RESID 12 (K): H 8.380 8.380 8.588 -0.208 RESID 13 (T): N 115.600 115.600 113.417 2.183 RESID 13 (T): HA 4.360 4.360 4.465 -0.105 RESID 13 (T): C 169.800 169.800 173.122 -3.322 RESID 13 (T): CA 55.800 55.800 60.811 -5.011 RESID 13 (T): CB 67.800 67.800 71.340 -3.540 RESID 13 (T): H 7.940 7.940 7.843 0.097 RESID 14 (P): HA 4.390 4.390 4.446 -0.056 RESID 14 (P): C 174.000 174.000 176.686 -2.686 RESID 14 (P): CA 60.300 60.300 63.383 -3.083 RESID 14 (P): CB 29.200 29.200 32.016 -2.816 RESID 15 (K): N 121.700 121.700 117.137 4.563 RESID 15 (K): HA 4.210 4.210 4.047 0.163 RESID 15 (K): CA 53.500 53.500 56.686 -3.186 RESID 15 (K): CB 30.300 30.300 29.683 0.617 RESID 15 (K): H 8.360 8.360 8.275 0.085 RESID 16 (G): N 110.100 110.100 107.705 2.395 RESID 16 (G): C 168.900 168.900 172.613 -3.713 RESID 16 (G): CA 41.700 41.700 43.709 -2.009 RESID 16 (G): H 8.220 8.220 7.895 0.325 RESID 17 (P): HA 4.380 4.380 4.458 -0.078 RESID 17 (P): C 174.600 174.600 176.401 -1.801 RESID 17 (P): CA 60.500 60.500 62.379 -1.879 RESID 17 (P): CB 29.400 29.400 32.555 -3.155 RESID 18 (S): N 116.500 116.500 112.616 3.884 RESID 18 (S): HA 4.420 4.420 4.342 0.078 RESID 18 (S): C 171.300 171.300 174.825 -3.525 RESID 18 (S): CA 55.900 55.900 58.655 -2.755 RESID 18 (S): CB 61.400 61.400 63.738 -2.338 RESID 18 (S): H 8.520 8.520 8.285 0.235 RESID 19 (S): N 117.700 117.700 115.556 2.144 RESID 19 (S): HA 4.370 4.370 4.465 -0.095 RESID 19 (S): C 172.600 172.600 175.820 -3.220 RESID 19 (S): CA 55.500 55.500 56.546 -1.046 RESID 19 (S): CB 61.400 61.400 64.176 -2.776 RESID 19 (S): H 8.490 8.490 7.604 0.886 RESID 20 (V): N 120.500 120.500 122.923 -2.423 RESID 20 (V): HA 3.490 3.490 3.760 -0.270 RESID 20 (V): C 174.300 174.300 177.042 -2.742 RESID 20 (V): CA 63.500 63.500 65.092 -1.592 RESID 20 (V): CB 28.900 28.900 31.038 -2.138 RESID 20 (V): H 8.310 8.310 8.544 -0.234 RESID 21 (E): N 118.700 118.700 119.070 -0.370 RESID 21 (E): HA 3.630 3.630 3.931 -0.301 RESID 21 (E): C 176.300 176.300 179.089 -2.789 RESID 21 (E): CA 56.900 56.900 59.517 -2.617 RESID 21 (E): CB 25.900 25.900 28.472 -2.572 RESID 21 (E): H 8.110 8.110 8.770 -0.660 RESID 22 (D): N 120.400 120.400 119.610 0.790 RESID 22 (D): HA 4.260 4.260 4.424 -0.164 RESID 22 (D): C 175.600 175.600 178.094 -2.494 RESID 22 (D): CA 54.200 54.200 57.016 -2.816 RESID 22 (D): CB 37.900 37.900 40.677 -2.777 RESID 22 (D): H 7.810 7.810 7.701 0.109 RESID 23 (I): N 120.900 120.900 120.355 0.545 RESID 23 (I): HA 3.100 3.100 3.521 -0.421 RESID 23 (I): C 175.100 175.100 178.085 -2.985 RESID 23 (I): CA 62.300 62.300 64.788 -2.488 RESID 23 (I): CB 34.300 34.300 37.686 -3.386 RESID 23 (I): H 7.670 7.670 7.225 0.445 RESID 24 (K): N 120.000 120.000 119.354 0.646 RESID 24 (K): HA 3.090 3.090 3.773 -0.683 RESID 24 (K): C 175.400 175.400 178.684 -3.284 RESID 24 (K): CA 57.400 57.400 59.108 -1.708 RESID 24 (K): CB 29.600 29.600 31.409 -1.808 RESID 24 (K): H 8.060 8.060 8.393 -0.333 RESID 25 (A): N 119.000 119.000 121.718 -2.718 RESID 25 (A): HA 4.030 4.030 4.017 0.013 RESID 25 (A): C 178.700 178.700 180.024 -1.324 RESID 25 (A): CA 52.300 52.300 55.243 -2.943 RESID 25 (A): CB 14.700 14.700 18.147 -3.447 RESID 25 (A): H 7.410 7.410 7.974 -0.564 RESID 26 (K): N 120.100 120.100 117.921 2.179 RESID 26 (K): HA 4.050 4.050 4.060 -0.010 RESID 26 (K): C 177.600 177.600 178.895 -1.295 RESID 26 (K): CA 56.600 56.600 59.261 -2.661 RESID 26 (K): CB 29.600 29.600 32.304 -2.704 RESID 26 (K): H 7.760 7.760 8.296 -0.536 RESID 27 (M): N 120.900 120.900 119.886 1.014 RESID 27 (M): HA 4.220 4.220 4.179 0.041 RESID 27 (M): C 175.900 175.900 178.451 -2.551 RESID 27 (M): CA 58.000 58.000 58.250 -0.250 RESID 27 (M): CB 30.600 30.600 31.608 -1.008 RESID 27 (M): H 8.620 8.620 8.226 0.394 RESID 28 (Q): N 119.700 119.700 118.522 1.178 RESID 28 (Q): HA 4.040 4.040 4.132 -0.092 RESID 28 (Q): C 175.500 175.500 178.274 -2.774 RESID 28 (Q): CA 56.700 56.700 58.954 -2.254 RESID 28 (Q): CB 25.700 25.700 27.929 -2.229 RESID 28 (Q): H 8.970 8.970 8.531 0.439 RESID 29 (A): N 120.900 120.900 122.193 -1.293 RESID 29 (A): HA 4.160 4.160 4.279 -0.119 RESID 29 (A): C 177.500 177.500 179.879 -2.379 RESID 29 (A): CA 52.100 52.100 54.880 -2.780 RESID 29 (A): CB 14.800 14.800 18.301 -3.501 RESID 29 (A): H 7.940 7.940 8.373 -0.433 RESID 30 (S): N 112.900 112.900 115.348 -2.448 RESID 30 (S): HA 4.180 4.180 4.197 -0.017 RESID 30 (S): CA 58.900 58.900 62.636 -3.736 RESID 30 (S): CB 60.000 60.000 63.037 -3.037 RESID 30 (S): H 7.780 7.780 8.136 -0.356 RESID 31 (I): N 122.000 122.000 122.083 -0.083 RESID 31 (I): HA 3.850 3.850 3.781 0.069 RESID 31 (I): C 173.900 173.900 177.946 -4.046 RESID 31 (I): CA 61.500 61.500 65.621 -4.121 RESID 31 (I): CB 34.900 34.900 37.941 -3.041 RESID 31 (I): H 7.940 7.940 8.268 -0.328 RESID 32 (E): N 121.800 121.800 119.933 1.867 RESID 32 (E): HA 4.030 4.030 4.096 -0.066 RESID 32 (E): C 175.200 175.200 178.786 -3.586 RESID 32 (E): CA 56.300 56.300 58.717 -2.417 RESID 32 (E): CB 26.500 26.500 29.133 -2.633 RESID 32 (E): H 8.140 8.140 8.224 -0.084 RESID 33 (K): N 116.200 116.200 117.274 -1.074 RESID 33 (K): HA 4.380 4.380 4.218 0.163 RESID 33 (K): C 173.800 173.800 177.292 -3.492 RESID 33 (K): CA 52.900 52.900 56.450 -3.550 RESID 33 (K): CB 29.500 29.500 32.549 -3.049 RESID 33 (K): H 7.350 7.350 8.403 -1.053 RESID 34 (G): N 107.400 107.400 103.898 3.502 RESID 34 (G): C 172.400 172.400 174.685 -2.285 RESID 34 (G): CA 42.600 42.600 44.775 -2.175 RESID 34 (G): H 7.830 7.830 7.635 0.195 RESID 35 (G): N 109.200 109.200 110.891 -1.691 RESID 35 (G): C 169.500 169.500 175.249 -5.749 RESID 35 (G): CA 41.600 41.600 45.493 -3.893 RESID 35 (G): H 8.330 8.330 8.387 -0.057 RESID 36 (S): N 112.700 112.700 116.020 -3.320 RESID 36 (S): HA 4.610 4.610 4.378 0.232 RESID 36 (S): C 171.000 171.000 173.915 -2.915 RESID 36 (S): CA 54.000 54.000 58.741 -4.741 RESID 36 (S): CB 62.300 62.300 61.794 0.506 RESID 36 (S): H 8.150 8.150 8.313 -0.163 RESID 37 (L): N 122.700 122.700 124.700 -2.000 RESID 37 (L): HA 4.160 4.160 4.709 -0.549 RESID 37 (L): C 173.600 173.600 174.510 -0.910 RESID 37 (L): CA 53.400 53.400 51.675 1.725 RESID 37 (L): CB 40.500 40.500 42.535 -2.035 RESID 37 (L): H 8.380 8.380 7.565 0.815 RESID 38 (P): HA 4.270 4.270 4.494 -0.224 RESID 38 (P): C 174.400 174.400 175.871 -1.471 RESID 38 (P): CA 61.400 61.400 62.588 -1.188 RESID 38 (P): CB 29.800 29.800 32.510 -2.710 RESID 39 (K): N 122.300 122.300 120.025 2.275 RESID 39 (K): HA 4.380 4.380 4.480 -0.100 RESID 39 (K): C 172.300 172.300 175.558 -3.258 RESID 39 (K): CA 53.700 53.700 55.892 -2.192 RESID 39 (K): CB 31.300 31.300 33.062 -1.762 RESID 39 (K): H 8.920 8.920 8.152 0.768 RESID 40 (V): N 118.500 118.500 122.889 -4.389 RESID 40 (V): HA 4.280 4.280 4.429 -0.149 RESID 40 (V): C 173.600 173.600 175.779 -2.179 RESID 40 (V): CA 58.100 58.100 60.558 -2.458 RESID 40 (V): CB 31.400 31.400 34.917 -3.517 RESID 40 (V): H 7.000 7.000 7.699 -0.699 RESID 41 (E): N 131.800 131.800 128.275 3.525 RESID 41 (E): HA 3.950 3.950 3.904 0.046 RESID 41 (E): C 174.700 174.700 177.631 -2.931 RESID 41 (E): CA 57.700 57.700 59.418 -1.718 RESID 41 (E): CB 27.100 27.100 29.346 -2.246 RESID 41 (E): H 8.820 8.820 9.076 -0.256 RESID 42 (A): N 117.700 117.700 123.011 -5.311 RESID 42 (A): HA 3.790 3.790 4.063 -0.273 RESID 42 (A): C 178.000 178.000 179.994 -1.994 RESID 42 (A): CA 52.900 52.900 54.997 -2.097 RESID 42 (A): CB 15.400 15.400 17.983 -2.583 RESID 42 (A): H 8.630 8.630 8.394 0.236 RESID 43 (K): N 113.500 113.500 119.153 -5.653 RESID 43 (K): HA 4.090 4.090 4.048 0.042 RESID 43 (K): C 176.600 176.600 179.029 -2.429 RESID 43 (K): CA 55.200 55.200 58.788 -3.588 RESID 43 (K): CB 30.000 30.000 31.972 -1.972 RESID 43 (K): H 6.530 6.530 7.806 -1.276 RESID 44 (F): N 123.600 123.600 121.268 2.332 RESID 44 (F): HA 3.940 3.940 4.154 -0.214 RESID 44 (F): C 173.300 173.300 177.154 -3.854 RESID 44 (F): CA 60.300 60.300 61.428 -1.128 RESID 44 (F): CB 36.700 36.700 38.936 -2.236 RESID 44 (F): H 8.610 8.610 8.121 0.489 RESID 45 (I): N 119.600 119.600 119.117 0.483 RESID 45 (I): HA 3.370 3.370 3.262 0.108 RESID 45 (I): C 174.700 174.700 177.452 -2.752 RESID 45 (I): CA 63.500 63.500 65.706 -2.206 RESID 45 (I): CB 35.000 35.000 37.468 -2.468 RESID 45 (I): H 8.690 8.690 8.543 0.147 RESID 46 (N): N 115.900 115.900 118.297 -2.397 RESID 46 (N): HA 4.250 4.250 4.256 -0.006 RESID 46 (N): C 173.800 173.800 177.395 -3.595 RESID 46 (N): CA 53.800 53.800 56.466 -2.666 RESID 46 (N): CB 35.600 35.600 38.405 -2.805 RESID 46 (N): H 7.320 7.320 8.052 -0.732 RESID 47 (Y): N 120.900 120.900 120.269 0.631 RESID 47 (Y): HA 4.290 4.290 4.307 -0.017 RESID 47 (Y): C 174.400 174.400 177.804 -3.404 RESID 47 (Y): CA 58.200 58.200 61.381 -3.181 RESID 47 (Y): CB 35.800 35.800 38.950 -3.150 RESID 47 (Y): H 7.840 7.840 7.989 -0.149 RESID 48 (V): N 117.800 117.800 120.190 -2.390 RESID 48 (V): HA 3.470 3.470 3.361 0.109 RESID 48 (V): C 176.300 176.300 177.756 -1.456 RESID 48 (V): CA 63.800 63.800 66.627 -2.827 RESID 48 (V): CB 28.400 28.400 30.817 -2.417 RESID 48 (V): H 8.260 8.260 8.326 -0.066 RESID 49 (K): N 119.700 119.700 119.254 0.446 RESID 49 (K): HA 3.950 3.950 3.967 -0.017 RESID 49 (K): C 176.400 176.400 178.904 -2.504 RESID 49 (K): CA 57.600 57.600 59.637 -2.037 RESID 49 (K): CB 29.900 29.900 31.930 -2.030 RESID 49 (K): H 8.070 8.070 8.154 -0.084 RESID 50 (N): N 115.600 115.600 118.640 -3.040 RESID 50 (N): HA 4.350 4.350 4.457 -0.107 RESID 50 (N): C 174.100 174.100 177.434 -3.334 RESID 50 (N): CA 53.000 53.000 55.838 -2.838 RESID 50 (N): CB 36.300 36.300 38.380 -2.080 RESID 50 (N): H 8.080 8.080 7.725 0.355 RESID 51 (C): N 115.800 115.800 117.196 -1.396 RESID 51 (C): C 172.800 172.800 174.157 -1.357 RESID 51 (C): CA 58.800 58.800 62.522 -3.721 RESID 51 (C): CB 24.200 24.200 28.110 -3.909 RESID 51 (C): H 8.480 8.480 7.755 0.726 RESID 52 (F): N 112.700 112.700 116.737 -4.037 RESID 52 (F): HA 4.620 4.620 4.630 -0.010 RESID 52 (F): C 171.900 171.900 174.049 -2.149 RESID 52 (F): CA 54.600 54.600 56.812 -2.212 RESID 52 (F): CB 36.900 36.900 42.143 -5.243 RESID 52 (F): H 7.230 7.230 8.048 -0.818 RESID 53 (R): N 114.500 114.500 123.823 -9.323 RESID 53 (R): C 172.000 172.000 174.654 -2.654 RESID 53 (R): CA 53.900 53.900 55.336 -1.436 RESID 53 (R): CB 23.500 23.500 27.230 -3.730 RESID 53 (R): H 7.200 7.200 6.975 0.225 RESID 54 (M): N 116.800 116.800 119.811 -3.011 RESID 54 (M): HA 4.430 4.430 4.818 -0.388 RESID 54 (M): C 172.600 172.600 175.231 -2.631 RESID 54 (M): CA 52.800 52.800 55.135 -2.335 RESID 54 (M): CB 31.500 31.500 36.696 -5.196 RESID 54 (M): H 6.770 6.770 7.688 -0.918 RESID 55 (T): N 110.800 110.800 112.969 -2.169 RESID 55 (T): HA 4.280 4.280 4.516 -0.236 RESID 55 (T): C 171.800 171.800 173.832 -2.032 RESID 55 (T): CA 58.400 58.400 60.444 -2.044 RESID 55 (T): CB 67.400 67.400 69.266 -1.866 RESID 55 (T): H 8.480 8.480 8.468 0.012 RESID 56 (D): N 123.800 123.800 124.568 -0.768 RESID 56 (D): HA 4.480 4.480 4.544 -0.064 RESID 56 (D): C 173.200 173.200 176.842 -3.642 RESID 56 (D): CA 51.600 51.600 55.200 -3.600 RESID 56 (D): CB 39.100 39.100 40.556 -1.456 RESID 56 (D): H 7.450 7.450 8.268 -0.818 RESID 57 (Q): N 126.600 126.600 124.542 2.058 RESID 57 (Q): HA 3.800 3.800 4.061 -0.261 RESID 57 (Q): C 175.400 175.400 177.842 -2.442 RESID 57 (Q): CA 56.600 56.600 58.961 -2.361 RESID 57 (Q): CB 25.600 25.600 28.686 -3.086 RESID 57 (Q): H 8.880 8.880 8.817 0.063 RESID 58 (E): N 119.400 119.400 118.519 0.881 RESID 58 (E): HA 3.980 3.980 4.135 -0.155 RESID 58 (E): C 175.900 175.900 178.149 -2.249 RESID 58 (E): CA 56.900 56.900 59.098 -2.198 RESID 58 (E): CB 26.300 26.300 28.928 -2.628 RESID 58 (E): H 8.220 8.220 8.875 -0.655 RESID 59 (A): N 123.300 123.300 121.989 1.311 RESID 59 (A): HA 4.100 4.100 4.287 -0.187 RESID 59 (A): C 177.400 177.400 179.642 -2.242 RESID 59 (A): CA 51.900 51.900 54.421 -2.521 RESID 59 (A): CB 15.900 15.900 18.705 -2.805 RESID 59 (A): H 7.710 7.710 7.698 0.012 RESID 60 (I): N 117.300 117.300 120.132 -2.832 RESID 60 (I): HA 3.500 3.500 3.636 -0.136 RESID 60 (I): C 175.100 175.100 178.239 -3.139 RESID 60 (I): CA 63.800 63.800 65.581 -1.781 RESID 60 (I): CB 34.800 34.800 38.032 -3.232 RESID 60 (I): H 8.130 8.130 8.573 -0.443 RESID 61 (Q): N 118.800 118.800 118.653 0.147 RESID 61 (Q): HA 4.180 4.180 4.387 -0.207 RESID 61 (Q): C 175.900 175.900 178.161 -2.261 RESID 61 (Q): CA 56.300 56.300 58.829 -2.529 RESID 61 (Q): CB 25.000 25.000 27.963 -2.963 RESID 61 (Q): H 8.000 8.000 8.506 -0.506 RESID 62 (D): N 121.000 121.000 121.760 -0.760 RESID 62 (D): HA 4.390 4.390 4.548 -0.158 RESID 62 (D): C 177.200 177.200 178.589 -1.389 RESID 62 (D): CA 55.000 55.000 57.104 -2.104 RESID 62 (D): CB 37.900 37.900 40.999 -3.099 RESID 62 (D): H 8.020 8.020 7.828 0.192 RESID 63 (L): N 120.700 120.700 120.731 -0.031 RESID 63 (L): HA 4.200 4.200 4.291 -0.091 RESID 63 (L): C 175.600 175.600 179.408 -3.808 RESID 63 (L): CA 55.400 55.400 58.011 -2.611 RESID 63 (L): CB 39.400 39.400 41.467 -2.067 RESID 63 (L): H 8.220 8.220 8.422 -0.202 RESID 64 (W): N 122.400 122.400 120.399 2.001 RESID 64 (W): HA 4.030 4.030 4.313 -0.283 RESID 64 (W): C 173.500 173.500 179.289 -5.789 RESID 64 (W): CA 56.200 56.200 59.798 -3.598 RESID 64 (W): CB 26.800 26.800 29.083 -2.283 RESID 64 (W): H 8.890 8.890 8.458 0.432 RESID 65 (Q): N 116.700 116.700 118.774 -2.074 RESID 65 (Q): HA 3.290 3.290 4.036 -0.746 RESID 65 (Q): C 176.200 176.200 178.253 -2.053 RESID 65 (Q): CA 55.900 55.900 58.327 -2.427 RESID 65 (Q): CB 24.700 24.700 27.930 -3.230 RESID 65 (Q): H 8.310 8.310 8.331 -0.021 RESID 66 (W): N 119.500 119.500 119.339 0.161 RESID 66 (W): HA 4.010 4.010 4.580 -0.570 RESID 66 (W): C 175.100 175.100 176.489 -1.389 RESID 66 (W): CA 58.100 58.100 59.000 -0.900 RESID 66 (W): CB 24.600 24.600 29.818 -5.218 RESID 66 (W): H 7.750 7.750 8.219 -0.469 RESID 67 (R): N 122.300 122.300 115.384 6.916 RESID 67 (R): HA 4.050 4.050 4.507 -0.457 RESID 67 (R): C 177.800 177.800 176.371 1.429 RESID 67 (R): CA 56.500 56.500 55.035 1.466 RESID 67 (R): CB 25.300 25.300 30.597 -5.297 RESID 67 (R): H 8.640 8.640 7.635 1.005 RESID 68 (K): N 118.400 118.400 120.045 -1.645 RESID 68 (K): HA 3.390 3.390 4.266 -0.876 RESID 68 (K): C 173.800 173.800 176.338 -2.538 RESID 68 (K): CA 55.500 55.500 57.780 -2.280 RESID 68 (K): CB 28.000 28.000 34.270 -6.270 RESID 68 (K): H 7.860 7.860 7.776 0.084 RESID 69 (S): N 114.500 114.500 114.004 0.496 RESID 69 (S): HA 4.200 4.200 4.599 -0.399 RESID 69 (S): C 170.300 170.300 172.387 -2.087 RESID 69 (S): CA 55.700 55.700 57.945 -2.245 RESID 69 (S): CB 61.500 61.500 65.352 -3.852 RESID 69 (S): H 7.060 7.060 7.968 -0.908 N HA C CA CB H RESID 3 (S): -0.254 -0.226 -3.843 -3.683 -2.085 -0.579 RESID 4 (F): 0.758 0.130 -2.785 -3.344 -2.212 -0.316 RESID 5 (K): 5.190 -0.288 -1.216 -1.966 -4.598 1.180 RESID 6 (K): 3.272 ----- -3.111 -2.846 ----- -0.273 RESID 7 (Q): 1.050 0.086 -1.548 -2.165 -2.065 0.185 RESID 8 (E): 1.440 -0.398 -2.968 -2.907 -3.915 0.200 RESID 9 (K): -0.821 -0.046 -2.296 -3.243 -2.425 -0.489 RESID 10 (T): 4.211 0.213 -3.299 -5.496 -0.941 0.195 RESID 11 (P): ----- 0.026 -3.415 -3.335 -2.729 ----- RESID 12 (K): 4.301 0.075 ----- -3.999 -0.377 -0.208 RESID 13 (T): 2.183 -0.105 -3.322 -5.011 -3.540 0.097 RESID 14 (P): ----- -0.056 -2.686 -3.083 -2.816 ----- RESID 15 (K): 4.563 0.163 ----- -3.186 0.617 0.085 RESID 16 (G): 2.395 ----- -3.713 -2.009 ----- 0.325 RESID 17 (P): ----- -0.078 -1.801 -1.879 -3.155 ----- RESID 18 (S): 3.884 0.078 -3.525 -2.755 -2.338 0.235 RESID 19 (S): 2.144 -0.095 -3.220 -1.046 -2.776 0.886 RESID 20 (V): -2.423 -0.270 -2.742 -1.592 -2.138 -0.234 RESID 21 (E): -0.370 -0.301 -2.789 -2.617 -2.572 -0.660 RESID 22 (D): 0.790 -0.164 -2.494 -2.816 -2.777 0.109 RESID 23 (I): 0.545 -0.421 -2.985 -2.488 -3.386 0.445 RESID 24 (K): 0.646 -0.683 -3.284 -1.708 -1.808 -0.333 RESID 25 (A): -2.718 0.013 -1.324 -2.943 -3.447 -0.564 RESID 26 (K): 2.179 -0.010 -1.295 -2.661 -2.704 -0.536 RESID 27 (M): 1.014 0.041 -2.551 -0.250 -1.008 0.394 RESID 28 (Q): 1.178 -0.092 -2.774 -2.254 -2.229 0.439 RESID 29 (A): -1.293 -0.119 -2.379 -2.780 -3.501 -0.433 RESID 30 (S): -2.448 -0.017 ----- -3.736 -3.037 -0.356 RESID 31 (I): -0.083 0.069 -4.046 -4.121 -3.041 -0.328 RESID 32 (E): 1.867 -0.066 -3.586 -2.417 -2.633 -0.084 RESID 33 (K): -1.074 0.163 -3.492 -3.550 -3.049 -1.053 RESID 34 (G): 3.502 ----- -2.285 -2.175 ----- 0.195 RESID 35 (G): -1.691 ----- -5.749 -3.893 ----- -0.057 RESID 36 (S): -3.320 0.232 -2.915 -4.741 0.506 -0.163 RESID 37 (L): -2.000 -0.549 -0.910 1.725 -2.035 0.815 RESID 38 (P): ----- -0.224 -1.471 -1.188 -2.710 ----- RESID 39 (K): 2.275 -0.100 -3.258 -2.192 -1.762 0.768 RESID 40 (V): -4.389 -0.149 -2.179 -2.458 -3.517 -0.699 RESID 41 (E): 3.525 0.046 -2.931 -1.718 -2.246 -0.256 RESID 42 (A): -5.311 -0.273 -1.994 -2.097 -2.583 0.236 RESID 43 (K): -5.653 0.042 -2.429 -3.588 -1.972 -1.276 RESID 44 (F): 2.332 -0.214 -3.854 -1.128 -2.236 0.489 RESID 45 (I): 0.483 0.108 -2.752 -2.206 -2.468 0.147 RESID 46 (N): -2.397 -0.006 -3.595 -2.666 -2.805 -0.732 RESID 47 (Y): 0.631 -0.017 -3.404 -3.181 -3.150 -0.149 RESID 48 (V): -2.390 0.109 -1.456 -2.827 -2.417 -0.066 RESID 49 (K): 0.446 -0.017 -2.504 -2.037 -2.030 -0.084 RESID 50 (N): -3.040 -0.107 -3.334 -2.838 -2.080 0.355 RESID 51 (C): -1.396 ----- -1.357 -3.721 -3.909 0.726 RESID 52 (F): -4.037 -0.010 -2.149 -2.212 -5.243 -0.818 RESID 53 (R): -9.323 ----- -2.654 -1.436 -3.730 0.225 RESID 54 (M): -3.011 -0.388 -2.631 -2.335 -5.196 -0.918 RESID 55 (T): -2.169 -0.236 -2.032 -2.044 -1.866 0.012 RESID 56 (D): -0.768 -0.064 -3.642 -3.600 -1.456 -0.818 RESID 57 (Q): 2.058 -0.261 -2.442 -2.361 -3.086 0.063 RESID 58 (E): 0.881 -0.155 -2.249 -2.198 -2.628 -0.655 RESID 59 (A): 1.311 -0.187 -2.242 -2.521 -2.805 0.012 RESID 60 (I): -2.832 -0.136 -3.139 -1.781 -3.232 -0.443 RESID 61 (Q): 0.147 -0.207 -2.261 -2.529 -2.963 -0.506 RESID 62 (D): -0.760 -0.158 -1.389 -2.104 -3.099 0.192 RESID 63 (L): -0.031 -0.091 -3.808 -2.611 -2.067 -0.202 RESID 64 (W): 2.001 -0.283 -5.789 -3.598 -2.283 0.432 RESID 65 (Q): -2.074 -0.746 -2.053 -2.427 -3.230 -0.021 RESID 66 (W): 0.161 -0.570 -1.389 -0.900 -5.218 -0.469 RESID 67 (R): 6.916 -0.457 1.429 1.466 -5.297 1.005 RESID 68 (K): -1.645 -0.876 -2.538 -2.280 -6.270 0.084 RESID 69 (S): 0.496 -0.399 -2.087 -2.245 -3.852 -0.908 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 64 Average Difference: -0.055 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 65 Average Difference: 0.161 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 2.874 ppm Count: 65 Average Difference: 2.668 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 2.773 ppm Count: 68 Average Difference: 2.513 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 3.013 ppm Count: 64 Average Difference: 2.760 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 64 Average Difference: 0.080 +/- 0.514 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 120.869 1.531 RESID 2 (E): HA 4.130 4.130 4.425 -0.295 RESID 2 (E): C 173.800 173.800 175.910 -2.110 RESID 2 (E): CA 54.100 54.100 56.956 -2.857 RESID 2 (E): CB 27.300 27.300 30.279 -2.979 RESID 2 (E): H 8.490 8.490 8.905 -0.415 RESID 3 (S): N 116.300 116.300 112.394 3.906 RESID 3 (S): HA 4.240 4.240 4.610 -0.370 RESID 3 (S): C 171.500 171.500 174.237 -2.737 RESID 3 (S): CA 55.800 55.800 57.333 -1.533 RESID 3 (S): CB 60.900 60.900 65.122 -4.222 RESID 3 (S): H 8.210 8.210 7.408 0.802 RESID 4 (F): N 121.700 121.700 121.597 0.103 RESID 4 (F): HA 4.480 4.480 4.317 0.163 RESID 4 (F): C 172.800 172.800 175.999 -3.199 RESID 4 (F): CA 55.000 55.000 60.533 -5.533 RESID 4 (F): CB 36.500 36.500 39.483 -2.983 RESID 4 (F): H 8.040 8.040 8.665 -0.625 RESID 5 (K): N 122.600 122.600 116.097 6.503 RESID 5 (K): HA 4.120 4.120 4.184 -0.064 RESID 5 (K): C 173.400 173.400 176.533 -3.133 RESID 5 (K): CA 53.400 53.400 56.916 -3.517 RESID 5 (K): CB 30.100 30.100 33.633 -3.533 RESID 5 (K): H 7.990 7.990 7.864 0.126 RESID 6 (K): N 122.800 122.800 117.880 4.920 RESID 6 (K): C 173.700 173.700 175.413 -1.713 RESID 6 (K): CA 53.700 53.700 56.280 -2.580 RESID 6 (K): H 8.160 8.160 8.460 -0.300 RESID 7 (Q): N 120.800 120.800 118.550 2.250 RESID 7 (Q): HA 4.530 4.530 4.094 0.436 RESID 7 (Q): C 173.600 173.600 175.641 -2.041 RESID 7 (Q): CA 53.700 53.700 56.363 -2.663 RESID 7 (Q): CB 27.300 27.300 27.605 -0.305 RESID 7 (Q): H 8.240 8.240 8.460 -0.220 RESID 8 (E): N 121.400 121.400 116.661 4.739 RESID 8 (E): HA 4.200 4.200 4.132 0.068 RESID 8 (E): C 173.100 173.100 176.162 -3.062 RESID 8 (E): CA 52.900 52.900 57.204 -4.304 RESID 8 (E): CB 27.600 27.600 30.116 -2.515 RESID 8 (E): H 8.270 8.270 8.547 -0.277 RESID 9 (K): N 123.000 123.000 119.518 3.482 RESID 9 (K): HA 4.240 4.240 4.514 -0.274 RESID 9 (K): C 173.700 173.700 175.282 -1.582 RESID 9 (K): CA 53.500 53.500 55.867 -2.368 RESID 9 (K): CB 30.100 30.100 33.864 -3.764 RESID 9 (K): H 8.390 8.390 7.550 0.840 RESID 10 (T): N 117.900 117.900 112.306 5.594 RESID 10 (T): HA 4.450 4.450 4.802 -0.352 RESID 10 (T): C 170.000 170.000 173.835 -3.835 RESID 10 (T): CA 57.000 57.000 59.029 -2.029 RESID 10 (T): CB 66.800 66.800 69.802 -3.002 RESID 10 (T): H 8.140 8.140 8.356 -0.216 RESID 11 (P): HA 4.310 4.310 4.688 -0.378 RESID 11 (P): C 173.800 173.800 175.660 -1.860 RESID 11 (P): CA 60.400 60.400 62.884 -2.484 RESID 11 (P): CB 29.300 29.300 30.688 -1.387 RESID 12 (K): N 121.700 121.700 122.312 -0.612 RESID 12 (K): HA 4.210 4.210 4.575 -0.365 RESID 12 (K): CA 53.500 53.500 55.940 -2.440 RESID 12 (K): CB 30.200 30.200 35.208 -5.008 RESID 12 (K): H 8.380 8.380 8.051 0.329 RESID 13 (T): N 115.600 115.600 116.288 -0.688 RESID 13 (T): HA 4.360 4.360 4.715 -0.355 RESID 13 (T): C 169.800 169.800 172.975 -3.175 RESID 13 (T): CA 55.800 55.800 60.275 -4.475 RESID 13 (T): CB 67.800 67.800 68.156 -0.356 RESID 13 (T): H 7.940 7.940 8.411 -0.471 RESID 14 (P): HA 4.390 4.390 4.535 -0.145 RESID 14 (P): C 174.000 174.000 175.955 -1.955 RESID 14 (P): CA 60.300 60.300 62.372 -2.072 RESID 14 (P): CB 29.200 29.200 30.680 -1.480 RESID 15 (K): N 121.700 121.700 122.431 -0.731 RESID 15 (K): HA 4.210 4.210 4.387 -0.177 RESID 15 (K): CA 53.500 53.500 55.746 -2.246 RESID 15 (K): CB 30.300 30.300 32.850 -2.550 RESID 15 (K): H 8.360 8.360 7.999 0.361 RESID 16 (G): N 110.100 110.100 110.353 -0.253 RESID 16 (G): C 168.900 168.900 173.210 -4.310 RESID 16 (G): CA 41.700 41.700 44.272 -2.572 RESID 16 (G): H 8.220 8.220 8.371 -0.151 RESID 17 (P): HA 4.380 4.380 4.349 0.030 RESID 17 (P): C 174.600 174.600 176.323 -1.723 RESID 17 (P): CA 60.500 60.500 62.702 -2.202 RESID 17 (P): CB 29.400 29.400 32.447 -3.047 RESID 18 (S): N 116.500 116.500 112.615 3.885 RESID 18 (S): HA 4.420 4.420 4.319 0.101 RESID 18 (S): C 171.300 171.300 174.559 -3.259 RESID 18 (S): CA 55.900 55.900 59.023 -3.123 RESID 18 (S): CB 61.400 61.400 63.315 -1.915 RESID 18 (S): H 8.520 8.520 8.187 0.333 RESID 19 (S): N 117.700 117.700 114.737 2.963 RESID 19 (S): HA 4.370 4.370 4.624 -0.254 RESID 19 (S): C 172.600 172.600 174.637 -2.037 RESID 19 (S): CA 55.500 55.500 56.489 -0.989 RESID 19 (S): CB 61.400 61.400 64.026 -2.626 RESID 19 (S): H 8.490 8.490 7.267 1.223 RESID 20 (V): N 120.500 120.500 123.258 -2.758 RESID 20 (V): HA 3.490 3.490 3.784 -0.294 RESID 20 (V): C 174.300 174.300 177.102 -2.802 RESID 20 (V): CA 63.500 63.500 65.499 -1.999 RESID 20 (V): CB 28.900 28.900 31.005 -2.105 RESID 20 (V): H 8.310 8.310 8.648 -0.338 RESID 21 (E): N 118.700 118.700 119.152 -0.452 RESID 21 (E): HA 3.630 3.630 3.880 -0.250 RESID 21 (E): C 176.300 176.300 179.015 -2.715 RESID 21 (E): CA 56.900 56.900 59.725 -2.825 RESID 21 (E): CB 25.900 25.900 28.715 -2.816 RESID 21 (E): H 8.110 8.110 8.597 -0.487 RESID 22 (D): N 120.400 120.400 119.621 0.779 RESID 22 (D): HA 4.260 4.260 4.304 -0.044 RESID 22 (D): C 175.600 175.600 178.156 -2.556 RESID 22 (D): CA 54.200 54.200 57.248 -3.048 RESID 22 (D): CB 37.900 37.900 40.544 -2.644 RESID 22 (D): H 7.810 7.810 8.093 -0.283 RESID 23 (I): N 120.900 120.900 120.220 0.680 RESID 23 (I): HA 3.100 3.100 3.818 -0.718 RESID 23 (I): C 175.100 175.100 177.646 -2.546 RESID 23 (I): CA 62.300 62.300 63.777 -1.477 RESID 23 (I): CB 34.300 34.300 37.981 -3.681 RESID 23 (I): H 7.670 7.670 7.599 0.071 RESID 24 (K): N 120.000 120.000 120.133 -0.133 RESID 24 (K): HA 3.090 3.090 3.871 -0.781 RESID 24 (K): C 175.400 175.400 178.975 -3.575 RESID 24 (K): CA 57.400 57.400 59.597 -2.197 RESID 24 (K): CB 29.600 29.600 31.729 -2.129 RESID 24 (K): H 8.060 8.060 8.249 -0.189 RESID 25 (A): N 119.000 119.000 121.339 -2.339 RESID 25 (A): HA 4.030 4.030 4.090 -0.060 RESID 25 (A): C 178.700 178.700 180.010 -1.310 RESID 25 (A): CA 52.300 52.300 55.225 -2.925 RESID 25 (A): CB 14.700 14.700 18.275 -3.575 RESID 25 (A): H 7.410 7.410 8.181 -0.771 RESID 26 (K): N 120.100 120.100 118.571 1.529 RESID 26 (K): HA 4.050 4.050 4.136 -0.086 RESID 26 (K): C 177.600 177.600 179.185 -1.585 RESID 26 (K): CA 56.600 56.600 59.230 -2.630 RESID 26 (K): CB 29.600 29.600 32.413 -2.813 RESID 26 (K): H 7.760 7.760 8.243 -0.483 RESID 27 (M): N 120.900 120.900 120.225 0.675 RESID 27 (M): HA 4.220 4.220 4.285 -0.065 RESID 27 (M): C 175.900 175.900 178.594 -2.694 RESID 27 (M): CA 58.000 58.000 59.358 -1.358 RESID 27 (M): CB 30.600 30.600 32.804 -2.204 RESID 27 (M): H 8.620 8.620 8.484 0.136 RESID 28 (Q): N 119.700 119.700 118.428 1.272 RESID 28 (Q): HA 4.040 4.040 4.101 -0.061 RESID 28 (Q): C 175.500 175.500 178.396 -2.896 RESID 28 (Q): CA 56.700 56.700 58.383 -1.683 RESID 28 (Q): CB 25.700 25.700 27.660 -1.960 RESID 28 (Q): H 8.970 8.970 8.303 0.667 RESID 29 (A): N 120.900 120.900 123.117 -2.217 RESID 29 (A): HA 4.160 4.160 3.979 0.181 RESID 29 (A): C 177.500 177.500 179.671 -2.171 RESID 29 (A): CA 52.100 52.100 55.369 -3.269 RESID 29 (A): CB 14.800 14.800 18.130 -3.330 RESID 29 (A): H 7.940 7.940 8.515 -0.575 RESID 30 (S): N 112.900 112.900 114.760 -1.860 RESID 30 (S): HA 4.180 4.180 4.252 -0.072 RESID 30 (S): CA 58.900 58.900 62.538 -3.638 RESID 30 (S): CB 60.000 60.000 63.242 -3.242 RESID 30 (S): H 7.780 7.780 7.994 -0.214 RESID 31 (I): N 122.000 122.000 121.574 0.426 RESID 31 (I): HA 3.850 3.850 3.885 -0.035 RESID 31 (I): C 173.900 173.900 177.376 -3.476 RESID 31 (I): CA 61.500 61.500 63.610 -2.110 RESID 31 (I): CB 34.900 34.900 38.219 -3.319 RESID 31 (I): H 7.940 7.940 8.327 -0.387 RESID 32 (E): N 121.800 121.800 118.003 3.797 RESID 32 (E): HA 4.030 4.030 4.265 -0.235 RESID 32 (E): C 175.200 175.200 178.097 -2.897 RESID 32 (E): CA 56.300 56.300 58.315 -2.015 RESID 32 (E): CB 26.500 26.500 30.119 -3.619 RESID 32 (E): H 8.140 8.140 8.587 -0.447 RESID 33 (K): N 116.200 116.200 117.732 -1.532 RESID 33 (K): HA 4.380 4.380 4.479 -0.099 RESID 33 (K): C 173.800 173.800 178.055 -4.255 RESID 33 (K): CA 52.900 52.900 56.567 -3.667 RESID 33 (K): CB 29.500 29.500 33.963 -4.463 RESID 33 (K): H 7.350 7.350 7.760 -0.410 RESID 34 (G): N 107.400 107.400 106.442 0.958 RESID 34 (G): C 172.400 172.400 175.495 -3.095 RESID 34 (G): CA 42.600 42.600 45.397 -2.797 RESID 34 (G): H 7.830 7.830 8.406 -0.576 RESID 35 (G): N 109.200 109.200 109.024 0.176 RESID 35 (G): C 169.500 169.500 173.895 -4.395 RESID 35 (G): CA 41.600 41.600 44.899 -3.299 RESID 35 (G): H 8.330 8.330 8.068 0.262 RESID 36 (S): N 112.700 112.700 114.283 -1.583 RESID 36 (S): HA 4.610 4.610 4.701 -0.091 RESID 36 (S): C 171.000 171.000 172.431 -1.431 RESID 36 (S): CA 54.000 54.000 57.581 -3.580 RESID 36 (S): CB 62.300 62.300 65.632 -3.332 RESID 36 (S): H 8.150 8.150 7.768 0.382 RESID 37 (L): N 122.700 122.700 121.958 0.742 RESID 37 (L): HA 4.160 4.160 4.520 -0.360 RESID 37 (L): C 173.600 173.600 174.399 -0.799 RESID 37 (L): CA 53.400 53.400 52.318 1.082 RESID 37 (L): CB 40.500 40.500 44.659 -4.159 RESID 37 (L): H 8.380 8.380 8.271 0.109 RESID 38 (P): HA 4.270 4.270 4.778 -0.508 RESID 38 (P): C 174.400 174.400 175.925 -1.525 RESID 38 (P): CA 61.400 61.400 62.602 -1.202 RESID 38 (P): CB 29.800 29.800 32.671 -2.871 RESID 39 (K): N 122.300 122.300 120.645 1.655 RESID 39 (K): HA 4.380 4.380 4.359 0.021 RESID 39 (K): C 172.300 172.300 176.751 -4.451 RESID 39 (K): CA 53.700 53.700 57.061 -3.361 RESID 39 (K): CB 31.300 31.300 33.626 -2.326 RESID 39 (K): H 8.920 8.920 8.400 0.520 RESID 40 (V): N 118.500 118.500 121.710 -3.210 RESID 40 (V): HA 4.280 4.280 4.411 -0.131 RESID 40 (V): C 173.600 173.600 176.488 -2.888 RESID 40 (V): CA 58.100 58.100 62.036 -3.936 RESID 40 (V): CB 31.400 31.400 33.084 -1.684 RESID 40 (V): H 7.000 7.000 7.899 -0.899 RESID 41 (E): N 131.800 131.800 129.776 2.024 RESID 41 (E): HA 3.950 3.950 3.422 0.528 RESID 41 (E): C 174.700 174.700 177.926 -3.226 RESID 41 (E): CA 57.700 57.700 59.998 -2.298 RESID 41 (E): CB 27.100 27.100 29.307 -2.207 RESID 41 (E): H 8.820 8.820 9.110 -0.290 RESID 42 (A): N 117.700 117.700 120.894 -3.194 RESID 42 (A): HA 3.790 3.790 4.133 -0.343 RESID 42 (A): C 178.000 178.000 179.994 -1.994 RESID 42 (A): CA 52.900 52.900 54.866 -1.966 RESID 42 (A): CB 15.400 15.400 18.060 -2.660 RESID 42 (A): H 8.630 8.630 8.444 0.186 RESID 43 (K): N 113.500 113.500 119.656 -6.156 RESID 43 (K): HA 4.090 4.090 4.122 -0.032 RESID 43 (K): C 176.600 176.600 178.835 -2.235 RESID 43 (K): CA 55.200 55.200 58.524 -3.324 RESID 43 (K): CB 30.000 30.000 32.044 -2.043 RESID 43 (K): H 6.530 6.530 7.714 -1.184 RESID 44 (F): N 123.600 123.600 121.924 1.676 RESID 44 (F): HA 3.940 3.940 4.254 -0.314 RESID 44 (F): C 173.300 173.300 177.516 -4.216 RESID 44 (F): CA 60.300 60.300 61.804 -1.504 RESID 44 (F): CB 36.700 36.700 39.259 -2.559 RESID 44 (F): H 8.610 8.610 8.351 0.259 RESID 45 (I): N 119.600 119.600 118.919 0.681 RESID 45 (I): HA 3.370 3.370 3.388 -0.018 RESID 45 (I): C 174.700 174.700 177.310 -2.610 RESID 45 (I): CA 63.500 63.500 65.715 -2.215 RESID 45 (I): CB 35.000 35.000 37.519 -2.519 RESID 45 (I): H 8.690 8.690 8.822 -0.132 RESID 46 (N): N 115.900 115.900 119.031 -3.131 RESID 46 (N): HA 4.250 4.250 4.279 -0.029 RESID 46 (N): C 173.800 173.800 177.225 -3.425 RESID 46 (N): CA 53.800 53.800 56.526 -2.727 RESID 46 (N): CB 35.600 35.600 38.318 -2.718 RESID 46 (N): H 7.320 7.320 8.093 -0.773 RESID 47 (Y): N 120.900 120.900 120.740 0.160 RESID 47 (Y): HA 4.290 4.290 4.114 0.176 RESID 47 (Y): C 174.400 174.400 177.628 -3.228 RESID 47 (Y): CA 58.200 58.200 61.431 -3.231 RESID 47 (Y): CB 35.800 35.800 38.719 -2.919 RESID 47 (Y): H 7.840 7.840 8.229 -0.389 RESID 48 (V): N 117.800 117.800 119.761 -1.961 RESID 48 (V): HA 3.470 3.470 3.292 0.178 RESID 48 (V): C 176.300 176.300 178.124 -1.824 RESID 48 (V): CA 63.800 63.800 66.987 -3.187 RESID 48 (V): CB 28.400 28.400 31.463 -3.063 RESID 48 (V): H 8.260 8.260 8.451 -0.191 RESID 49 (K): N 119.700 119.700 117.877 1.823 RESID 49 (K): HA 3.950 3.950 3.819 0.131 RESID 49 (K): C 176.400 176.400 177.467 -1.067 RESID 49 (K): CA 57.600 57.600 59.456 -1.856 RESID 49 (K): CB 29.900 29.900 32.089 -2.189 RESID 49 (K): H 8.070 8.070 8.254 -0.184 RESID 50 (N): N 115.600 115.600 114.731 0.869 RESID 50 (N): HA 4.350 4.350 4.470 -0.120 RESID 50 (N): C 174.100 174.100 175.997 -1.897 RESID 50 (N): CA 53.000 53.000 55.058 -2.058 RESID 50 (N): CB 36.300 36.300 39.013 -2.713 RESID 50 (N): H 8.080 8.080 7.680 0.400 RESID 51 (C): N 115.800 115.800 116.389 -0.589 RESID 51 (C): C 172.800 172.800 172.985 -0.185 RESID 51 (C): CA 58.800 58.800 59.150 -0.350 RESID 51 (C): CB 24.200 24.200 29.758 -5.558 RESID 51 (C): H 8.480 8.480 7.491 0.989 RESID 52 (F): N 112.700 112.700 118.847 -6.147 RESID 52 (F): HA 4.620 4.620 4.655 -0.035 RESID 52 (F): C 171.900 171.900 173.985 -2.085 RESID 52 (F): CA 54.600 54.600 57.698 -3.098 RESID 52 (F): CB 36.900 36.900 40.804 -3.904 RESID 52 (F): H 7.230 7.230 8.222 -0.992 RESID 53 (R): N 114.500 114.500 126.447 -11.947 RESID 53 (R): C 172.000 172.000 177.099 -5.099 RESID 53 (R): CA 53.900 53.900 58.036 -4.136 RESID 53 (R): CB 23.500 23.500 30.257 -6.757 RESID 53 (R): H 7.200 7.200 8.538 -1.338 RESID 54 (M): N 116.800 116.800 113.295 3.505 RESID 54 (M): HA 4.430 4.430 3.615 0.815 RESID 54 (M): C 172.600 172.600 176.328 -3.728 RESID 54 (M): CA 52.800 52.800 57.155 -4.355 RESID 54 (M): CB 31.500 31.500 30.786 0.714 RESID 54 (M): H 6.770 6.770 7.212 -0.442 RESID 55 (T): N 110.800 110.800 108.618 2.182 RESID 55 (T): HA 4.280 4.280 3.861 0.419 RESID 55 (T): C 171.800 171.800 173.197 -1.397 RESID 55 (T): CA 58.400 58.400 63.950 -5.550 RESID 55 (T): CB 67.400 67.400 67.685 -0.285 RESID 55 (T): H 8.480 8.480 8.002 0.478 RESID 56 (D): N 123.800 123.800 120.735 3.065 RESID 56 (D): HA 4.480 4.480 4.783 -0.303 RESID 56 (D): C 173.200 173.200 176.241 -3.041 RESID 56 (D): CA 51.600 51.600 53.395 -1.796 RESID 56 (D): CB 39.100 39.100 42.776 -3.676 RESID 56 (D): H 7.450 7.450 7.857 -0.407 RESID 57 (Q): N 126.600 126.600 124.858 1.742 RESID 57 (Q): HA 3.800 3.800 3.977 -0.177 RESID 57 (Q): C 175.400 175.400 177.547 -2.147 RESID 57 (Q): CA 56.600 56.600 59.411 -2.811 RESID 57 (Q): CB 25.600 25.600 28.793 -3.193 RESID 57 (Q): H 8.880 8.880 9.007 -0.127 RESID 58 (E): N 119.400 119.400 117.634 1.766 RESID 58 (E): HA 3.980 3.980 4.078 -0.098 RESID 58 (E): C 175.900 175.900 178.280 -2.380 RESID 58 (E): CA 56.900 56.900 59.257 -2.357 RESID 58 (E): CB 26.300 26.300 28.807 -2.507 RESID 58 (E): H 8.220 8.220 8.946 -0.726 RESID 59 (A): N 123.300 123.300 122.161 1.139 RESID 59 (A): HA 4.100 4.100 4.222 -0.122 RESID 59 (A): C 177.400 177.400 179.788 -2.388 RESID 59 (A): CA 51.900 51.900 54.607 -2.707 RESID 59 (A): CB 15.900 15.900 18.400 -2.500 RESID 59 (A): H 7.710 7.710 7.505 0.205 RESID 60 (I): N 117.300 117.300 120.043 -2.743 RESID 60 (I): HA 3.500 3.500 3.734 -0.234 RESID 60 (I): C 175.100 175.100 178.353 -3.253 RESID 60 (I): CA 63.800 63.800 65.522 -1.722 RESID 60 (I): CB 34.800 34.800 38.112 -3.312 RESID 60 (I): H 8.130 8.130 8.135 -0.005 RESID 61 (Q): N 118.800 118.800 118.294 0.506 RESID 61 (Q): HA 4.180 4.180 4.209 -0.029 RESID 61 (Q): C 175.900 175.900 178.038 -2.138 RESID 61 (Q): CA 56.300 56.300 58.962 -2.662 RESID 61 (Q): CB 25.000 25.000 27.976 -2.976 RESID 61 (Q): H 8.000 8.000 8.419 -0.419 RESID 62 (D): N 121.000 121.000 121.775 -0.775 RESID 62 (D): HA 4.390 4.390 4.517 -0.127 RESID 62 (D): C 177.200 177.200 178.778 -1.578 RESID 62 (D): CA 55.000 55.000 57.542 -2.542 RESID 62 (D): CB 37.900 37.900 41.019 -3.119 RESID 62 (D): H 8.020 8.020 8.134 -0.114 RESID 63 (L): N 120.700 120.700 119.899 0.801 RESID 63 (L): HA 4.200 4.200 4.436 -0.236 RESID 63 (L): C 175.600 175.600 179.349 -3.749 RESID 63 (L): CA 55.400 55.400 57.803 -2.403 RESID 63 (L): CB 39.400 39.400 41.418 -2.018 RESID 63 (L): H 8.220 8.220 8.536 -0.316 RESID 64 (W): N 122.400 122.400 122.274 0.126 RESID 64 (W): HA 4.030 4.030 3.786 0.244 RESID 64 (W): C 173.500 173.500 178.239 -4.739 RESID 64 (W): CA 56.200 56.200 61.529 -5.329 RESID 64 (W): CB 26.800 26.800 28.989 -2.189 RESID 64 (W): H 8.890 8.890 8.421 0.469 RESID 65 (Q): N 116.700 116.700 118.504 -1.804 RESID 65 (Q): HA 3.290 3.290 3.832 -0.542 RESID 65 (Q): C 176.200 176.200 178.161 -1.961 RESID 65 (Q): CA 55.900 55.900 59.833 -3.933 RESID 65 (Q): CB 24.700 24.700 28.334 -3.634 RESID 65 (Q): H 8.310 8.310 8.324 -0.014 RESID 66 (W): N 119.500 119.500 121.503 -2.003 RESID 66 (W): HA 4.010 4.010 4.291 -0.281 RESID 66 (W): C 175.100 175.100 177.367 -2.267 RESID 66 (W): CA 58.100 58.100 60.473 -2.373 RESID 66 (W): CB 24.600 24.600 29.727 -5.127 RESID 66 (W): H 7.750 7.750 8.198 -0.448 RESID 67 (R): N 122.300 122.300 118.053 4.247 RESID 67 (R): HA 4.050 4.050 4.099 -0.049 RESID 67 (R): C 177.800 177.800 178.737 -0.937 RESID 67 (R): CA 56.500 56.500 58.636 -2.136 RESID 67 (R): CB 25.300 25.300 29.744 -4.444 RESID 67 (R): H 8.640 8.640 8.169 0.471 RESID 68 (K): N 118.400 118.400 119.468 -1.068 RESID 68 (K): HA 3.390 3.390 3.969 -0.579 RESID 68 (K): C 173.800 173.800 178.193 -4.393 RESID 68 (K): CA 55.500 55.500 58.642 -3.142 RESID 68 (K): CB 28.000 28.000 32.077 -4.077 RESID 68 (K): H 7.860 7.860 7.641 0.219 RESID 69 (S): N 114.500 114.500 112.747 1.753 RESID 69 (S): HA 4.200 4.200 4.380 -0.180 RESID 69 (S): C 170.300 170.300 174.205 -3.905 RESID 69 (S): CA 55.700 55.700 57.929 -2.229 RESID 69 (S): CB 61.500 61.500 63.468 -1.968 RESID 69 (S): H 7.060 7.060 7.663 -0.603 N HA C CA CB H RESID 3 (S): 3.906 -0.370 -2.737 -1.533 -4.222 0.802 RESID 4 (F): 0.103 0.163 -3.199 -5.533 -2.983 -0.625 RESID 5 (K): 6.503 -0.064 -3.133 -3.517 -3.533 0.126 RESID 6 (K): 4.920 ----- -1.713 -2.580 ----- -0.300 RESID 7 (Q): 2.250 0.436 -2.041 -2.663 -0.305 -0.220 RESID 8 (E): 4.739 0.068 -3.062 -4.304 -2.515 -0.277 RESID 9 (K): 3.482 -0.274 -1.582 -2.368 -3.764 0.840 RESID 10 (T): 5.594 -0.352 -3.835 -2.029 -3.002 -0.216 RESID 11 (P): ----- -0.378 -1.860 -2.484 -1.387 ----- RESID 12 (K): -0.612 -0.365 ----- -2.440 -5.008 0.329 RESID 13 (T): -0.688 -0.355 -3.175 -4.475 -0.356 -0.471 RESID 14 (P): ----- -0.145 -1.955 -2.072 -1.480 ----- RESID 15 (K): -0.731 -0.177 ----- -2.246 -2.550 0.361 RESID 16 (G): -0.253 ----- -4.310 -2.572 ----- -0.151 RESID 17 (P): ----- 0.030 -1.723 -2.202 -3.047 ----- RESID 18 (S): 3.885 0.101 -3.259 -3.123 -1.915 0.333 RESID 19 (S): 2.963 -0.254 -2.037 -0.989 -2.626 1.223 RESID 20 (V): -2.758 -0.294 -2.802 -1.999 -2.105 -0.338 RESID 21 (E): -0.452 -0.250 -2.715 -2.825 -2.816 -0.487 RESID 22 (D): 0.779 -0.044 -2.556 -3.048 -2.644 -0.283 RESID 23 (I): 0.680 -0.718 -2.546 -1.477 -3.681 0.071 RESID 24 (K): -0.133 -0.781 -3.575 -2.197 -2.129 -0.189 RESID 25 (A): -2.339 -0.060 -1.310 -2.925 -3.575 -0.771 RESID 26 (K): 1.529 -0.086 -1.585 -2.630 -2.813 -0.483 RESID 27 (M): 0.675 -0.065 -2.694 -1.358 -2.204 0.136 RESID 28 (Q): 1.272 -0.061 -2.896 -1.683 -1.960 0.667 RESID 29 (A): -2.217 0.181 -2.171 -3.269 -3.330 -0.575 RESID 30 (S): -1.860 -0.072 ----- -3.638 -3.242 -0.214 RESID 31 (I): 0.426 -0.035 -3.476 -2.110 -3.319 -0.387 RESID 32 (E): 3.797 -0.235 -2.897 -2.015 -3.619 -0.447 RESID 33 (K): -1.532 -0.099 -4.255 -3.667 -4.463 -0.410 RESID 34 (G): 0.958 ----- -3.095 -2.797 ----- -0.576 RESID 35 (G): 0.176 ----- -4.395 -3.299 ----- 0.262 RESID 36 (S): -1.583 -0.091 -1.431 -3.580 -3.332 0.382 RESID 37 (L): 0.742 -0.360 -0.799 1.082 -4.159 0.109 RESID 38 (P): ----- -0.508 -1.525 -1.202 -2.871 ----- RESID 39 (K): 1.655 0.021 -4.451 -3.361 -2.326 0.520 RESID 40 (V): -3.210 -0.131 -2.888 -3.936 -1.684 -0.899 RESID 41 (E): 2.024 0.528 -3.226 -2.298 -2.207 -0.290 RESID 42 (A): -3.194 -0.343 -1.994 -1.966 -2.660 0.186 RESID 43 (K): -6.156 -0.032 -2.235 -3.324 -2.043 -1.184 RESID 44 (F): 1.676 -0.314 -4.216 -1.504 -2.559 0.259 RESID 45 (I): 0.681 -0.018 -2.610 -2.215 -2.519 -0.132 RESID 46 (N): -3.131 -0.029 -3.425 -2.727 -2.718 -0.773 RESID 47 (Y): 0.160 0.176 -3.228 -3.231 -2.919 -0.389 RESID 48 (V): -1.961 0.178 -1.824 -3.187 -3.063 -0.191 RESID 49 (K): 1.823 0.131 -1.067 -1.856 -2.189 -0.184 RESID 50 (N): 0.869 -0.120 -1.897 -2.058 -2.713 0.400 RESID 51 (C): -0.589 ----- -0.185 -0.350 -5.558 0.989 RESID 52 (F): -6.147 -0.035 -2.085 -3.098 -3.904 -0.992 RESID 53 (R): -11.947 ----- -5.099 -4.136 -6.757 -1.338 RESID 54 (M): 3.505 0.815 -3.728 -4.355 0.714 -0.442 RESID 55 (T): 2.182 0.419 -1.397 -5.550 -0.285 0.478 RESID 56 (D): 3.065 -0.303 -3.041 -1.796 -3.676 -0.407 RESID 57 (Q): 1.742 -0.177 -2.147 -2.811 -3.193 -0.127 RESID 58 (E): 1.766 -0.098 -2.380 -2.357 -2.507 -0.726 RESID 59 (A): 1.139 -0.122 -2.388 -2.707 -2.500 0.205 RESID 60 (I): -2.743 -0.234 -3.253 -1.722 -3.312 -0.005 RESID 61 (Q): 0.506 -0.029 -2.138 -2.662 -2.976 -0.419 RESID 62 (D): -0.775 -0.127 -1.578 -2.542 -3.119 -0.114 RESID 63 (L): 0.801 -0.236 -3.749 -2.403 -2.018 -0.316 RESID 64 (W): 0.126 0.244 -4.739 -5.329 -2.189 0.469 RESID 65 (Q): -1.804 -0.542 -1.961 -3.933 -3.634 -0.014 RESID 66 (W): -2.003 -0.281 -2.267 -2.373 -5.127 -0.448 RESID 67 (R): 4.247 -0.049 -0.937 -2.136 -4.444 0.471 RESID 68 (K): -1.068 -0.579 -4.393 -3.142 -4.077 0.219 RESID 69 (S): 1.753 -0.180 -3.905 -2.229 -1.968 -0.603 DATA CS_STAT_INFO N RMS: 2.979 ppm Count: 64 Average Difference: -0.324 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 65 Average Difference: 0.119 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 2.855 ppm Count: 65 Average Difference: 2.660 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 2.893 ppm Count: 68 Average Difference: 2.675 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 3.122 ppm Count: 64 Average Difference: 2.876 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 64 Average Difference: 0.125 +/- 0.511 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 118.415 3.985 RESID 2 (E): HA 4.130 4.130 3.790 0.340 RESID 2 (E): C 173.800 173.800 175.527 -1.727 RESID 2 (E): CA 54.100 54.100 57.297 -3.197 RESID 2 (E): CB 27.300 27.300 28.044 -0.744 RESID 2 (E): H 8.490 8.490 8.896 -0.406 RESID 3 (S): N 116.300 116.300 110.997 5.303 RESID 3 (S): HA 4.240 4.240 4.052 0.188 RESID 3 (S): C 171.500 171.500 174.030 -2.530 RESID 3 (S): CA 55.800 55.800 59.054 -3.254 RESID 3 (S): CB 60.900 60.900 62.689 -1.789 RESID 3 (S): H 8.210 8.210 8.054 0.156 RESID 4 (F): N 121.700 121.700 118.263 3.437 RESID 4 (F): HA 4.480 4.480 4.726 -0.246 RESID 4 (F): C 172.800 172.800 177.319 -4.519 RESID 4 (F): CA 55.000 55.000 55.109 -0.109 RESID 4 (F): CB 36.500 36.500 39.099 -2.599 RESID 4 (F): H 8.040 8.040 7.252 0.788 RESID 5 (K): N 122.600 122.600 123.633 -1.033 RESID 5 (K): HA 4.120 4.120 4.166 -0.046 RESID 5 (K): C 173.400 173.400 178.062 -4.662 RESID 5 (K): CA 53.400 53.400 58.494 -5.094 RESID 5 (K): CB 30.100 30.100 32.112 -2.012 RESID 5 (K): H 7.990 7.990 8.957 -0.967 RESID 6 (K): N 122.800 122.800 116.791 6.009 RESID 6 (K): C 173.700 173.700 178.185 -4.485 RESID 6 (K): CA 53.700 53.700 58.449 -4.749 RESID 6 (K): H 8.160 8.160 8.539 -0.379 RESID 7 (Q): N 120.800 120.800 117.932 2.868 RESID 7 (Q): HA 4.530 4.530 4.245 0.285 RESID 7 (Q): C 173.600 173.600 176.574 -2.974 RESID 7 (Q): CA 53.700 53.700 56.562 -2.862 RESID 7 (Q): CB 27.300 27.300 29.104 -1.804 RESID 7 (Q): H 8.240 8.240 7.915 0.325 RESID 8 (E): N 121.400 121.400 121.131 0.269 RESID 8 (E): HA 4.200 4.200 4.183 0.017 RESID 8 (E): C 173.100 173.100 176.320 -3.220 RESID 8 (E): CA 52.900 52.900 57.062 -4.162 RESID 8 (E): CB 27.600 27.600 29.996 -2.396 RESID 8 (E): H 8.270 8.270 7.951 0.319 RESID 9 (K): N 123.000 123.000 125.009 -2.009 RESID 9 (K): HA 4.240 4.240 4.553 -0.313 RESID 9 (K): C 173.700 173.700 176.132 -2.432 RESID 9 (K): CA 53.500 53.500 56.547 -3.047 RESID 9 (K): CB 30.100 30.100 33.135 -3.035 RESID 9 (K): H 8.390 8.390 8.652 -0.262 RESID 10 (T): N 117.900 117.900 112.157 5.743 RESID 10 (T): HA 4.450 4.450 4.809 -0.359 RESID 10 (T): C 170.000 170.000 173.011 -3.011 RESID 10 (T): CA 57.000 57.000 59.814 -2.814 RESID 10 (T): CB 66.800 66.800 68.798 -1.998 RESID 10 (T): H 8.140 8.140 7.490 0.650 RESID 11 (P): HA 4.310 4.310 4.364 -0.054 RESID 11 (P): C 173.800 173.800 176.173 -2.373 RESID 11 (P): CA 60.400 60.400 63.359 -2.959 RESID 11 (P): CB 29.300 29.300 31.854 -2.554 RESID 12 (K): N 121.700 121.700 117.430 4.270 RESID 12 (K): HA 4.210 4.210 4.155 0.055 RESID 12 (K): CA 53.500 53.500 56.726 -3.226 RESID 12 (K): CB 30.200 30.200 31.559 -1.359 RESID 12 (K): H 8.380 8.380 8.143 0.237 RESID 13 (T): N 115.600 115.600 115.563 0.037 RESID 13 (T): HA 4.360 4.360 4.508 -0.148 RESID 13 (T): C 169.800 169.800 173.180 -3.380 RESID 13 (T): CA 55.800 55.800 60.062 -4.262 RESID 13 (T): CB 67.800 67.800 69.709 -1.909 RESID 13 (T): H 7.940 7.940 7.894 0.046 RESID 14 (P): HA 4.390 4.390 4.676 -0.286 RESID 14 (P): C 174.000 174.000 176.156 -2.156 RESID 14 (P): CA 60.300 60.300 62.710 -2.410 RESID 14 (P): CB 29.200 29.200 33.080 -3.880 RESID 15 (K): N 121.700 121.700 123.168 -1.468 RESID 15 (K): HA 4.210 4.210 4.431 -0.221 RESID 15 (K): CA 53.500 53.500 55.636 -2.136 RESID 15 (K): CB 30.300 30.300 33.020 -2.720 RESID 15 (K): H 8.360 8.360 8.450 -0.090 RESID 16 (G): N 110.100 110.100 111.646 -1.546 RESID 16 (G): C 168.900 168.900 173.034 -4.134 RESID 16 (G): CA 41.700 41.700 44.565 -2.865 RESID 16 (G): H 8.220 8.220 8.279 -0.059 RESID 17 (P): HA 4.380 4.380 4.427 -0.047 RESID 17 (P): C 174.600 174.600 177.449 -2.849 RESID 17 (P): CA 60.500 60.500 62.691 -2.191 RESID 17 (P): CB 29.400 29.400 32.553 -3.153 RESID 18 (S): N 116.500 116.500 115.896 0.604 RESID 18 (S): HA 4.420 4.420 4.425 -0.005 RESID 18 (S): C 171.300 171.300 173.993 -2.693 RESID 18 (S): CA 55.900 55.900 58.491 -2.591 RESID 18 (S): CB 61.400 61.400 62.894 -1.494 RESID 18 (S): H 8.520 8.520 8.601 -0.081 RESID 19 (S): N 117.700 117.700 115.879 1.821 RESID 19 (S): HA 4.370 4.370 4.851 -0.481 RESID 19 (S): C 172.600 172.600 174.790 -2.190 RESID 19 (S): CA 55.500 55.500 57.684 -2.184 RESID 19 (S): CB 61.400 61.400 66.285 -4.885 RESID 19 (S): H 8.490 8.490 7.482 1.008 RESID 20 (V): N 120.500 120.500 123.842 -3.342 RESID 20 (V): HA 3.490 3.490 3.411 0.079 RESID 20 (V): C 174.300 174.300 177.086 -2.786 RESID 20 (V): CA 63.500 63.500 66.017 -2.517 RESID 20 (V): CB 28.900 28.900 31.769 -2.869 RESID 20 (V): H 8.310 8.310 9.155 -0.845 RESID 21 (E): N 118.700 118.700 118.113 0.587 RESID 21 (E): HA 3.630 3.630 3.942 -0.312 RESID 21 (E): C 176.300 176.300 178.725 -2.425 RESID 21 (E): CA 56.900 56.900 59.388 -2.487 RESID 21 (E): CB 25.900 25.900 28.689 -2.789 RESID 21 (E): H 8.110 8.110 8.690 -0.580 RESID 22 (D): N 120.400 120.400 120.820 -0.420 RESID 22 (D): HA 4.260 4.260 4.379 -0.119 RESID 22 (D): C 175.600 175.600 178.161 -2.561 RESID 22 (D): CA 54.200 54.200 57.217 -3.017 RESID 22 (D): CB 37.900 37.900 40.866 -2.966 RESID 22 (D): H 7.810 7.810 7.982 -0.172 RESID 23 (I): N 120.900 120.900 120.411 0.489 RESID 23 (I): HA 3.100 3.100 3.524 -0.424 RESID 23 (I): C 175.100 175.100 178.173 -3.073 RESID 23 (I): CA 62.300 62.300 65.019 -2.719 RESID 23 (I): CB 34.300 34.300 37.696 -3.396 RESID 23 (I): H 7.670 7.670 7.254 0.416 RESID 24 (K): N 120.000 120.000 119.829 0.171 RESID 24 (K): HA 3.090 3.090 3.978 -0.888 RESID 24 (K): C 175.400 175.400 179.232 -3.832 RESID 24 (K): CA 57.400 57.400 59.453 -2.053 RESID 24 (K): CB 29.600 29.600 31.687 -2.087 RESID 24 (K): H 8.060 8.060 8.397 -0.337 RESID 25 (A): N 119.000 119.000 121.445 -2.445 RESID 25 (A): HA 4.030 4.030 4.100 -0.070 RESID 25 (A): C 178.700 178.700 180.168 -1.468 RESID 25 (A): CA 52.300 52.300 55.236 -2.936 RESID 25 (A): CB 14.700 14.700 18.288 -3.588 RESID 25 (A): H 7.410 7.410 7.983 -0.573 RESID 26 (K): N 120.100 120.100 118.817 1.283 RESID 26 (K): HA 4.050 4.050 4.125 -0.075 RESID 26 (K): C 177.600 177.600 179.036 -1.436 RESID 26 (K): CA 56.600 56.600 58.909 -2.309 RESID 26 (K): CB 29.600 29.600 32.145 -2.545 RESID 26 (K): H 7.760 7.760 8.431 -0.671 RESID 27 (M): N 120.900 120.900 120.177 0.723 RESID 27 (M): HA 4.220 4.220 4.069 0.151 RESID 27 (M): C 175.900 175.900 178.247 -2.347 RESID 27 (M): CA 58.000 58.000 60.001 -2.001 RESID 27 (M): CB 30.600 30.600 32.543 -1.943 RESID 27 (M): H 8.620 8.620 8.569 0.051 RESID 28 (Q): N 119.700 119.700 118.487 1.213 RESID 28 (Q): HA 4.040 4.040 4.095 -0.055 RESID 28 (Q): C 175.500 175.500 178.844 -3.344 RESID 28 (Q): CA 56.700 56.700 58.156 -1.456 RESID 28 (Q): CB 25.700 25.700 27.602 -1.901 RESID 28 (Q): H 8.970 8.970 8.428 0.542 RESID 29 (A): N 120.900 120.900 122.987 -2.087 RESID 29 (A): HA 4.160 4.160 4.017 0.143 RESID 29 (A): C 177.500 177.500 179.778 -2.278 RESID 29 (A): CA 52.100 52.100 54.957 -2.857 RESID 29 (A): CB 14.800 14.800 18.233 -3.433 RESID 29 (A): H 7.940 7.940 8.122 -0.182 RESID 30 (S): N 112.900 112.900 115.136 -2.236 RESID 30 (S): HA 4.180 4.180 4.090 0.090 RESID 30 (S): CA 58.900 58.900 62.404 -3.504 RESID 30 (S): CB 60.000 60.000 63.275 -3.275 RESID 30 (S): H 7.780 7.780 8.092 -0.312 RESID 31 (I): N 122.000 122.000 119.926 2.074 RESID 31 (I): HA 3.850 3.850 4.030 -0.180 RESID 31 (I): C 173.900 173.900 176.759 -2.859 RESID 31 (I): CA 61.500 61.500 63.375 -1.875 RESID 31 (I): CB 34.900 34.900 38.134 -3.234 RESID 31 (I): H 7.940 7.940 8.358 -0.418 RESID 32 (E): N 121.800 121.800 117.940 3.860 RESID 32 (E): HA 4.030 4.030 4.298 -0.268 RESID 32 (E): C 175.200 175.200 177.008 -1.808 RESID 32 (E): CA 56.300 56.300 57.494 -1.194 RESID 32 (E): CB 26.500 26.500 30.117 -3.617 RESID 32 (E): H 8.140 8.140 7.872 0.268 RESID 33 (K): N 116.200 116.200 116.930 -0.730 RESID 33 (K): HA 4.380 4.380 4.539 -0.159 RESID 33 (K): C 173.800 173.800 176.706 -2.906 RESID 33 (K): CA 52.900 52.900 56.287 -3.387 RESID 33 (K): CB 29.500 29.500 33.934 -4.434 RESID 33 (K): H 7.350 7.350 7.825 -0.475 RESID 34 (G): N 107.400 107.400 106.842 0.558 RESID 34 (G): C 172.400 172.400 174.349 -1.949 RESID 34 (G): CA 42.600 42.600 45.158 -2.558 RESID 34 (G): H 7.830 7.830 7.876 -0.046 RESID 35 (G): N 109.200 109.200 110.445 -1.245 RESID 35 (G): C 169.500 169.500 173.731 -4.231 RESID 35 (G): CA 41.600 41.600 44.735 -3.135 RESID 35 (G): H 8.330 8.330 8.276 0.054 RESID 36 (S): N 112.700 112.700 116.673 -3.973 RESID 36 (S): HA 4.610 4.610 4.139 0.471 RESID 36 (S): C 171.000 171.000 173.846 -2.846 RESID 36 (S): CA 54.000 54.000 59.019 -5.019 RESID 36 (S): CB 62.300 62.300 63.241 -0.941 RESID 36 (S): H 8.150 8.150 8.452 -0.302 RESID 37 (L): N 122.700 122.700 119.588 3.112 RESID 37 (L): HA 4.160 4.160 3.886 0.274 RESID 37 (L): C 173.600 173.600 175.458 -1.858 RESID 37 (L): CA 53.400 53.400 54.495 -1.095 RESID 37 (L): CB 40.500 40.500 40.950 -0.450 RESID 37 (L): H 8.380 8.380 8.325 0.055 RESID 38 (P): HA 4.270 4.270 4.505 -0.235 RESID 38 (P): C 174.400 174.400 177.042 -2.642 RESID 38 (P): CA 61.400 61.400 62.662 -1.262 RESID 38 (P): CB 29.800 29.800 32.626 -2.826 RESID 39 (K): N 122.300 122.300 120.596 1.704 RESID 39 (K): HA 4.380 4.380 4.356 0.024 RESID 39 (K): C 172.300 172.300 176.197 -3.897 RESID 39 (K): CA 53.700 53.700 56.487 -2.787 RESID 39 (K): CB 31.300 31.300 32.730 -1.430 RESID 39 (K): H 8.920 8.920 8.509 0.411 RESID 40 (V): N 118.500 118.500 118.661 -0.161 RESID 40 (V): HA 4.280 4.280 4.472 -0.192 RESID 40 (V): C 173.600 173.600 175.353 -1.753 RESID 40 (V): CA 58.100 58.100 60.248 -2.148 RESID 40 (V): CB 31.400 31.400 33.901 -2.501 RESID 40 (V): H 7.000 7.000 7.457 -0.457 RESID 41 (E): N 131.800 131.800 127.603 4.197 RESID 41 (E): HA 3.950 3.950 3.685 0.265 RESID 41 (E): C 174.700 174.700 177.555 -2.855 RESID 41 (E): CA 57.700 57.700 59.828 -2.128 RESID 41 (E): CB 27.100 27.100 29.350 -2.250 RESID 41 (E): H 8.820 8.820 9.043 -0.223 RESID 42 (A): N 117.700 117.700 121.070 -3.370 RESID 42 (A): HA 3.790 3.790 4.086 -0.296 RESID 42 (A): C 178.000 178.000 179.904 -1.904 RESID 42 (A): CA 52.900 52.900 54.925 -2.025 RESID 42 (A): CB 15.400 15.400 18.096 -2.696 RESID 42 (A): H 8.630 8.630 8.407 0.223 RESID 43 (K): N 113.500 113.500 119.431 -5.931 RESID 43 (K): HA 4.090 4.090 4.066 0.024 RESID 43 (K): C 176.600 176.600 179.006 -2.406 RESID 43 (K): CA 55.200 55.200 59.250 -4.050 RESID 43 (K): CB 30.000 30.000 32.278 -2.278 RESID 43 (K): H 6.530 6.530 7.808 -1.278 RESID 44 (F): N 123.600 123.600 121.601 1.999 RESID 44 (F): HA 3.940 3.940 4.276 -0.336 RESID 44 (F): C 173.300 173.300 177.264 -3.964 RESID 44 (F): CA 60.300 60.300 61.739 -1.439 RESID 44 (F): CB 36.700 36.700 39.345 -2.645 RESID 44 (F): H 8.610 8.610 8.063 0.547 RESID 45 (I): N 119.600 119.600 119.409 0.191 RESID 45 (I): HA 3.370 3.370 3.452 -0.082 RESID 45 (I): C 174.700 174.700 177.529 -2.829 RESID 45 (I): CA 63.500 63.500 65.826 -2.326 RESID 45 (I): CB 35.000 35.000 37.486 -2.486 RESID 45 (I): H 8.690 8.690 8.690 0.000 RESID 46 (N): N 115.900 115.900 118.088 -2.188 RESID 46 (N): HA 4.250 4.250 4.313 -0.063 RESID 46 (N): C 173.800 173.800 177.249 -3.449 RESID 46 (N): CA 53.800 53.800 56.350 -2.550 RESID 46 (N): CB 35.600 35.600 38.451 -2.851 RESID 46 (N): H 7.320 7.320 8.067 -0.747 RESID 47 (Y): N 120.900 120.900 121.315 -0.415 RESID 47 (Y): HA 4.290 4.290 4.119 0.171 RESID 47 (Y): C 174.400 174.400 177.654 -3.254 RESID 47 (Y): CA 58.200 58.200 61.910 -3.710 RESID 47 (Y): CB 35.800 35.800 38.543 -2.743 RESID 47 (Y): H 7.840 7.840 8.180 -0.340 RESID 48 (V): N 117.800 117.800 119.006 -1.206 RESID 48 (V): HA 3.470 3.470 3.472 -0.002 RESID 48 (V): C 176.300 176.300 177.993 -1.693 RESID 48 (V): CA 63.800 63.800 66.981 -3.181 RESID 48 (V): CB 28.400 28.400 31.372 -2.972 RESID 48 (V): H 8.260 8.260 8.226 0.034 RESID 49 (K): N 119.700 119.700 115.809 3.891 RESID 49 (K): HA 3.950 3.950 4.086 -0.136 RESID 49 (K): C 176.400 176.400 177.662 -1.262 RESID 49 (K): CA 57.600 57.600 58.800 -1.200 RESID 49 (K): CB 29.900 29.900 32.465 -2.565 RESID 49 (K): H 8.070 8.070 8.164 -0.094 RESID 50 (N): N 115.600 115.600 114.791 0.809 RESID 50 (N): HA 4.350 4.350 4.650 -0.300 RESID 50 (N): C 174.100 174.100 176.035 -1.935 RESID 50 (N): CA 53.000 53.000 54.285 -1.285 RESID 50 (N): CB 36.300 36.300 39.651 -3.351 RESID 50 (N): H 8.080 8.080 7.831 0.249 RESID 51 (C): N 115.800 115.800 116.995 -1.195 RESID 51 (C): C 172.800 172.800 173.911 -1.111 RESID 51 (C): CA 58.800 58.800 59.763 -0.963 RESID 51 (C): CB 24.200 24.200 28.876 -4.676 RESID 51 (C): H 8.480 8.480 8.033 0.447 RESID 52 (F): N 112.700 112.700 120.552 -7.852 RESID 52 (F): HA 4.620 4.620 4.830 -0.210 RESID 52 (F): C 171.900 171.900 174.488 -2.588 RESID 52 (F): CA 54.600 54.600 56.067 -1.467 RESID 52 (F): CB 36.900 36.900 41.252 -4.352 RESID 52 (F): H 7.230 7.230 8.003 -0.773 RESID 53 (R): N 114.500 114.500 119.738 -5.238 RESID 53 (R): C 172.000 172.000 175.650 -3.650 RESID 53 (R): CA 53.900 53.900 55.550 -1.650 RESID 53 (R): CB 23.500 23.500 29.929 -6.429 RESID 53 (R): H 7.200 7.200 7.515 -0.315 RESID 54 (M): N 116.800 116.800 117.656 -0.856 RESID 54 (M): HA 4.430 4.430 4.417 0.013 RESID 54 (M): C 172.600 172.600 175.777 -3.177 RESID 54 (M): CA 52.800 52.800 55.356 -2.557 RESID 54 (M): CB 31.500 31.500 34.051 -2.551 RESID 54 (M): H 6.770 6.770 6.831 -0.061 RESID 55 (T): N 110.800 110.800 109.873 0.927 RESID 55 (T): HA 4.280 4.280 4.389 -0.109 RESID 55 (T): C 171.800 171.800 173.512 -1.712 RESID 55 (T): CA 58.400 58.400 61.510 -3.110 RESID 55 (T): CB 67.400 67.400 69.620 -2.220 RESID 55 (T): H 8.480 8.480 8.366 0.114 RESID 56 (D): N 123.800 123.800 123.422 0.378 RESID 56 (D): HA 4.480 4.480 4.598 -0.117 RESID 56 (D): C 173.200 173.200 177.197 -3.997 RESID 56 (D): CA 51.600 51.600 54.974 -3.374 RESID 56 (D): CB 39.100 39.100 41.901 -2.801 RESID 56 (D): H 7.450 7.450 8.164 -0.714 RESID 57 (Q): N 126.600 126.600 125.405 1.195 RESID 57 (Q): HA 3.800 3.800 4.100 -0.300 RESID 57 (Q): C 175.400 175.400 177.441 -2.041 RESID 57 (Q): CA 56.600 56.600 58.941 -2.341 RESID 57 (Q): CB 25.600 25.600 28.736 -3.136 RESID 57 (Q): H 8.880 8.880 8.802 0.078 RESID 58 (E): N 119.400 119.400 120.113 -0.713 RESID 58 (E): HA 3.980 3.980 4.065 -0.085 RESID 58 (E): C 175.900 175.900 178.098 -2.198 RESID 58 (E): CA 56.900 56.900 59.677 -2.777 RESID 58 (E): CB 26.300 26.300 28.823 -2.523 RESID 58 (E): H 8.220 8.220 8.712 -0.492 RESID 59 (A): N 123.300 123.300 121.785 1.515 RESID 59 (A): HA 4.100 4.100 4.206 -0.106 RESID 59 (A): C 177.400 177.400 180.044 -2.644 RESID 59 (A): CA 51.900 51.900 54.807 -2.907 RESID 59 (A): CB 15.900 15.900 18.207 -2.307 RESID 59 (A): H 7.710 7.710 7.581 0.129 RESID 60 (I): N 117.300 117.300 119.753 -2.453 RESID 60 (I): HA 3.500 3.500 3.753 -0.253 RESID 60 (I): C 175.100 175.100 178.098 -2.998 RESID 60 (I): CA 63.800 63.800 65.689 -1.889 RESID 60 (I): CB 34.800 34.800 38.150 -3.350 RESID 60 (I): H 8.130 8.130 8.276 -0.146 RESID 61 (Q): N 118.800 118.800 118.602 0.198 RESID 61 (Q): HA 4.180 4.180 4.380 -0.200 RESID 61 (Q): C 175.900 175.900 178.098 -2.198 RESID 61 (Q): CA 56.300 56.300 58.436 -2.136 RESID 61 (Q): CB 25.000 25.000 27.933 -2.933 RESID 61 (Q): H 8.000 8.000 8.466 -0.466 RESID 62 (D): N 121.000 121.000 121.792 -0.792 RESID 62 (D): HA 4.390 4.390 4.587 -0.197 RESID 62 (D): C 177.200 177.200 178.641 -1.441 RESID 62 (D): CA 55.000 55.000 57.550 -2.550 RESID 62 (D): CB 37.900 37.900 40.928 -3.028 RESID 62 (D): H 8.020 8.020 8.200 -0.180 RESID 63 (L): N 120.700 120.700 120.164 0.536 RESID 63 (L): HA 4.200 4.200 4.336 -0.136 RESID 63 (L): C 175.600 175.600 178.595 -2.995 RESID 63 (L): CA 55.400 55.400 59.147 -3.747 RESID 63 (L): CB 39.400 39.400 42.140 -2.740 RESID 63 (L): H 8.220 8.220 8.515 -0.295 RESID 64 (W): N 122.400 122.400 119.287 3.113 RESID 64 (W): HA 4.030 4.030 3.721 0.309 RESID 64 (W): C 173.500 173.500 178.001 -4.501 RESID 64 (W): CA 56.200 56.200 60.116 -3.916 RESID 64 (W): CB 26.800 26.800 29.541 -2.741 RESID 64 (W): H 8.890 8.890 8.034 0.856 RESID 65 (Q): N 116.700 116.700 118.950 -2.250 RESID 65 (Q): HA 3.290 3.290 3.809 -0.519 RESID 65 (Q): C 176.200 176.200 178.458 -2.258 RESID 65 (Q): CA 55.900 55.900 58.575 -2.675 RESID 65 (Q): CB 24.700 24.700 28.472 -3.772 RESID 65 (Q): H 8.310 8.310 8.505 -0.195 RESID 66 (W): N 119.500 119.500 117.307 2.193 RESID 66 (W): HA 4.010 4.010 4.520 -0.510 RESID 66 (W): C 175.100 175.100 175.735 -0.635 RESID 66 (W): CA 58.100 58.100 58.291 -0.191 RESID 66 (W): CB 24.600 24.600 29.002 -4.402 RESID 66 (W): H 7.750 7.750 8.211 -0.461 RESID 67 (R): N 122.300 122.300 114.635 7.665 RESID 67 (R): HA 4.050 4.050 4.441 -0.391 RESID 67 (R): C 177.800 177.800 176.928 0.872 RESID 67 (R): CA 56.500 56.500 55.920 0.580 RESID 67 (R): CB 25.300 25.300 31.411 -6.111 RESID 67 (R): H 8.640 8.640 7.590 1.050 RESID 68 (K): N 118.400 118.400 117.462 0.938 RESID 68 (K): HA 3.390 3.390 4.269 -0.879 RESID 68 (K): C 173.800 173.800 176.516 -2.716 RESID 68 (K): CA 55.500 55.500 55.836 -0.336 RESID 68 (K): CB 28.000 28.000 32.604 -4.604 RESID 68 (K): H 7.860 7.860 7.868 -0.008 RESID 69 (S): N 114.500 114.500 116.266 -1.766 RESID 69 (S): HA 4.200 4.200 4.353 -0.153 RESID 69 (S): C 170.300 170.300 172.771 -2.471 RESID 69 (S): CA 55.700 55.700 58.209 -2.509 RESID 69 (S): CB 61.500 61.500 62.990 -1.490 RESID 69 (S): H 7.060 7.060 8.098 -1.038 N HA C CA CB H RESID 3 (S): 5.303 0.188 -2.530 -3.254 -1.789 0.156 RESID 4 (F): 3.437 -0.246 -4.519 -0.109 -2.599 0.788 RESID 5 (K): -1.033 -0.046 -4.662 -5.094 -2.012 -0.967 RESID 6 (K): 6.009 ----- -4.485 -4.749 ----- -0.379 RESID 7 (Q): 2.868 0.285 -2.974 -2.862 -1.804 0.325 RESID 8 (E): 0.269 0.017 -3.220 -4.162 -2.396 0.319 RESID 9 (K): -2.009 -0.313 -2.432 -3.047 -3.035 -0.262 RESID 10 (T): 5.743 -0.359 -3.011 -2.814 -1.998 0.650 RESID 11 (P): ----- -0.054 -2.373 -2.959 -2.554 ----- RESID 12 (K): 4.270 0.055 ----- -3.226 -1.359 0.237 RESID 13 (T): 0.037 -0.148 -3.380 -4.262 -1.909 0.046 RESID 14 (P): ----- -0.286 -2.156 -2.410 -3.880 ----- RESID 15 (K): -1.468 -0.221 ----- -2.136 -2.720 -0.090 RESID 16 (G): -1.546 ----- -4.134 -2.865 ----- -0.059 RESID 17 (P): ----- -0.047 -2.849 -2.191 -3.153 ----- RESID 18 (S): 0.604 -0.005 -2.693 -2.591 -1.494 -0.081 RESID 19 (S): 1.821 -0.481 -2.190 -2.184 -4.885 1.008 RESID 20 (V): -3.342 0.079 -2.786 -2.517 -2.869 -0.845 RESID 21 (E): 0.587 -0.312 -2.425 -2.487 -2.789 -0.580 RESID 22 (D): -0.420 -0.119 -2.561 -3.017 -2.966 -0.172 RESID 23 (I): 0.489 -0.424 -3.073 -2.719 -3.396 0.416 RESID 24 (K): 0.171 -0.888 -3.832 -2.053 -2.087 -0.337 RESID 25 (A): -2.445 -0.070 -1.468 -2.936 -3.588 -0.573 RESID 26 (K): 1.283 -0.075 -1.436 -2.309 -2.545 -0.671 RESID 27 (M): 0.723 0.151 -2.347 -2.001 -1.943 0.051 RESID 28 (Q): 1.213 -0.055 -3.344 -1.456 -1.901 0.542 RESID 29 (A): -2.087 0.143 -2.278 -2.857 -3.433 -0.182 RESID 30 (S): -2.236 0.090 ----- -3.504 -3.275 -0.312 RESID 31 (I): 2.074 -0.180 -2.859 -1.875 -3.234 -0.418 RESID 32 (E): 3.860 -0.268 -1.808 -1.194 -3.617 0.268 RESID 33 (K): -0.730 -0.159 -2.906 -3.387 -4.434 -0.475 RESID 34 (G): 0.558 ----- -1.949 -2.558 ----- -0.046 RESID 35 (G): -1.245 ----- -4.231 -3.135 ----- 0.054 RESID 36 (S): -3.973 0.471 -2.846 -5.019 -0.941 -0.302 RESID 37 (L): 3.112 0.274 -1.858 -1.095 -0.450 0.055 RESID 38 (P): ----- -0.235 -2.642 -1.262 -2.826 ----- RESID 39 (K): 1.704 0.024 -3.897 -2.787 -1.430 0.411 RESID 40 (V): -0.161 -0.192 -1.753 -2.148 -2.501 -0.457 RESID 41 (E): 4.197 0.265 -2.855 -2.128 -2.250 -0.223 RESID 42 (A): -3.370 -0.296 -1.904 -2.025 -2.696 0.223 RESID 43 (K): -5.931 0.024 -2.406 -4.050 -2.278 -1.278 RESID 44 (F): 1.999 -0.336 -3.964 -1.439 -2.645 0.547 RESID 45 (I): 0.191 -0.082 -2.829 -2.326 -2.486 0.000 RESID 46 (N): -2.188 -0.063 -3.449 -2.550 -2.851 -0.747 RESID 47 (Y): -0.415 0.171 -3.254 -3.710 -2.743 -0.340 RESID 48 (V): -1.206 -0.002 -1.693 -3.181 -2.972 0.034 RESID 49 (K): 3.891 -0.136 -1.262 -1.200 -2.565 -0.094 RESID 50 (N): 0.809 -0.300 -1.935 -1.285 -3.351 0.249 RESID 51 (C): -1.195 ----- -1.111 -0.963 -4.676 0.447 RESID 52 (F): -7.852 -0.210 -2.588 -1.467 -4.352 -0.773 RESID 53 (R): -5.238 ----- -3.650 -1.650 -6.429 -0.315 RESID 54 (M): -0.856 0.013 -3.177 -2.557 -2.551 -0.061 RESID 55 (T): 0.927 -0.109 -1.712 -3.110 -2.220 0.114 RESID 56 (D): 0.378 -0.117 -3.997 -3.374 -2.801 -0.714 RESID 57 (Q): 1.195 -0.300 -2.041 -2.341 -3.136 0.078 RESID 58 (E): -0.713 -0.085 -2.198 -2.777 -2.523 -0.492 RESID 59 (A): 1.515 -0.106 -2.644 -2.907 -2.307 0.129 RESID 60 (I): -2.453 -0.253 -2.998 -1.889 -3.350 -0.146 RESID 61 (Q): 0.198 -0.200 -2.198 -2.136 -2.933 -0.466 RESID 62 (D): -0.792 -0.197 -1.441 -2.550 -3.028 -0.180 RESID 63 (L): 0.536 -0.136 -2.995 -3.747 -2.740 -0.295 RESID 64 (W): 3.113 0.309 -4.501 -3.916 -2.741 0.856 RESID 65 (Q): -2.250 -0.519 -2.258 -2.675 -3.772 -0.195 RESID 66 (W): 2.193 -0.510 -0.635 -0.191 -4.402 -0.461 RESID 67 (R): 7.665 -0.391 0.872 0.580 -6.111 1.050 RESID 68 (K): 0.938 -0.879 -2.716 -0.336 -4.604 -0.008 RESID 69 (S): -1.766 -0.153 -2.471 -2.509 -1.490 -1.038 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 64 Average Difference: -0.327 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 65 Average Difference: 0.128 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 2.819 ppm Count: 65 Average Difference: 2.641 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 2.739 ppm Count: 68 Average Difference: 2.512 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 3.042 ppm Count: 64 Average Difference: 2.837 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 64 Average Difference: 0.100 +/- 0.481 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 120.813 1.587 RESID 2 (E): HA 4.130 4.130 4.568 -0.438 RESID 2 (E): C 173.800 173.800 175.691 -1.891 RESID 2 (E): CA 54.100 54.100 56.823 -2.723 RESID 2 (E): CB 27.300 27.300 30.719 -3.419 RESID 2 (E): H 8.490 8.490 8.278 0.212 RESID 3 (S): N 116.300 116.300 113.358 2.942 RESID 3 (S): HA 4.240 4.240 4.697 -0.457 RESID 3 (S): C 171.500 171.500 173.353 -1.853 RESID 3 (S): CA 55.800 55.800 57.296 -1.496 RESID 3 (S): CB 60.900 60.900 64.054 -3.154 RESID 3 (S): H 8.210 8.210 7.906 0.304 RESID 4 (F): N 121.700 121.700 121.694 0.006 RESID 4 (F): HA 4.480 4.480 4.560 -0.080 RESID 4 (F): C 172.800 172.800 175.273 -2.473 RESID 4 (F): CA 55.000 55.000 58.334 -3.334 RESID 4 (F): CB 36.500 36.500 39.442 -2.942 RESID 4 (F): H 8.040 8.040 8.852 -0.812 RESID 5 (K): N 122.600 122.600 118.564 4.036 RESID 5 (K): HA 4.120 4.120 4.006 0.114 RESID 5 (K): C 173.400 173.400 176.588 -3.188 RESID 5 (K): CA 53.400 53.400 56.370 -2.970 RESID 5 (K): CB 30.100 30.100 32.071 -1.971 RESID 5 (K): H 7.990 7.990 7.944 0.046 RESID 6 (K): N 122.800 122.800 118.818 3.982 RESID 6 (K): C 173.700 173.700 177.059 -3.359 RESID 6 (K): CA 53.700 53.700 58.474 -4.774 RESID 6 (K): H 8.160 8.160 8.810 -0.650 RESID 7 (Q): N 120.800 120.800 114.591 6.209 RESID 7 (Q): HA 4.530 4.530 4.017 0.513 RESID 7 (Q): C 173.600 173.600 175.930 -2.330 RESID 7 (Q): CA 53.700 53.700 57.110 -3.410 RESID 7 (Q): CB 27.300 27.300 26.865 0.435 RESID 7 (Q): H 8.240 8.240 8.405 -0.165 RESID 8 (E): N 121.400 121.400 118.433 2.967 RESID 8 (E): HA 4.200 4.200 4.169 0.031 RESID 8 (E): C 173.100 173.100 177.017 -3.917 RESID 8 (E): CA 52.900 52.900 57.780 -4.880 RESID 8 (E): CB 27.600 27.600 30.084 -2.483 RESID 8 (E): H 8.270 8.270 8.411 -0.141 RESID 9 (K): N 123.000 123.000 118.254 4.746 RESID 9 (K): HA 4.240 4.240 4.475 -0.235 RESID 9 (K): C 173.700 173.700 174.711 -1.011 RESID 9 (K): CA 53.500 53.500 55.874 -2.374 RESID 9 (K): CB 30.100 30.100 33.830 -3.730 RESID 9 (K): H 8.390 8.390 7.486 0.904 RESID 10 (T): N 117.900 117.900 113.937 3.963 RESID 10 (T): HA 4.450 4.450 4.672 -0.222 RESID 10 (T): C 170.000 170.000 172.898 -2.898 RESID 10 (T): CA 57.000 57.000 59.434 -2.434 RESID 10 (T): CB 66.800 66.800 68.366 -1.566 RESID 10 (T): H 8.140 8.140 8.235 -0.095 RESID 11 (P): HA 4.310 4.310 4.521 -0.211 RESID 11 (P): C 173.800 173.800 176.738 -2.938 RESID 11 (P): CA 60.400 60.400 62.555 -2.155 RESID 11 (P): CB 29.300 29.300 32.601 -3.301 RESID 12 (K): N 121.700 121.700 118.218 3.482 RESID 12 (K): HA 4.210 4.210 4.166 0.044 RESID 12 (K): CA 53.500 53.500 56.717 -3.216 RESID 12 (K): CB 30.200 30.200 31.383 -1.183 RESID 12 (K): H 8.380 8.380 8.551 -0.171 RESID 13 (T): N 115.600 115.600 112.930 2.670 RESID 13 (T): HA 4.360 4.360 4.465 -0.105 RESID 13 (T): C 169.800 169.800 173.288 -3.488 RESID 13 (T): CA 55.800 55.800 60.136 -4.336 RESID 13 (T): CB 67.800 67.800 69.011 -1.211 RESID 13 (T): H 7.940 7.940 7.996 -0.056 RESID 14 (P): HA 4.390 4.390 4.621 -0.231 RESID 14 (P): C 174.000 174.000 176.230 -2.230 RESID 14 (P): CA 60.300 60.300 62.612 -2.312 RESID 14 (P): CB 29.200 29.200 32.267 -3.067 RESID 15 (K): N 121.700 121.700 123.873 -2.173 RESID 15 (K): HA 4.210 4.210 4.453 -0.243 RESID 15 (K): CA 53.500 53.500 56.507 -3.007 RESID 15 (K): CB 30.300 30.300 33.490 -3.190 RESID 15 (K): H 8.360 8.360 8.557 -0.197 RESID 16 (G): N 110.100 110.100 108.189 1.911 RESID 16 (G): C 168.900 168.900 171.987 -3.087 RESID 16 (G): CA 41.700 41.700 44.471 -2.771 RESID 16 (G): H 8.220 8.220 8.065 0.155 RESID 17 (P): HA 4.380 4.380 4.223 0.157 RESID 17 (P): C 174.600 174.600 176.553 -1.953 RESID 17 (P): CA 60.500 60.500 63.067 -2.567 RESID 17 (P): CB 29.400 29.400 32.415 -3.015 RESID 18 (S): N 116.500 116.500 118.203 -1.703 RESID 18 (S): HA 4.420 4.420 3.563 0.857 RESID 18 (S): C 171.300 171.300 172.733 -1.433 RESID 18 (S): CA 55.900 55.900 58.180 -2.280 RESID 18 (S): CB 61.400 61.400 62.445 -1.045 RESID 18 (S): H 8.520 8.520 8.388 0.132 RESID 19 (S): N 117.700 117.700 116.591 1.109 RESID 19 (S): HA 4.370 4.370 4.579 -0.209 RESID 19 (S): C 172.600 172.600 174.556 -1.956 RESID 19 (S): CA 55.500 55.500 56.945 -1.445 RESID 19 (S): CB 61.400 61.400 66.460 -5.061 RESID 19 (S): H 8.490 8.490 7.387 1.103 RESID 20 (V): N 120.500 120.500 125.291 -4.791 RESID 20 (V): HA 3.490 3.490 3.688 -0.198 RESID 20 (V): C 174.300 174.300 177.628 -3.328 RESID 20 (V): CA 63.500 63.500 66.384 -2.884 RESID 20 (V): CB 28.900 28.900 31.945 -3.045 RESID 20 (V): H 8.310 8.310 8.995 -0.685 RESID 21 (E): N 118.700 118.700 118.867 -0.167 RESID 21 (E): HA 3.630 3.630 4.073 -0.443 RESID 21 (E): C 176.300 176.300 178.714 -2.414 RESID 21 (E): CA 56.900 56.900 59.439 -2.539 RESID 21 (E): CB 25.900 25.900 29.001 -3.101 RESID 21 (E): H 8.110 8.110 8.880 -0.770 RESID 22 (D): N 120.400 120.400 120.509 -0.109 RESID 22 (D): HA 4.260 4.260 4.432 -0.172 RESID 22 (D): C 175.600 175.600 178.004 -2.404 RESID 22 (D): CA 54.200 54.200 56.642 -2.442 RESID 22 (D): CB 37.900 37.900 40.705 -2.805 RESID 22 (D): H 7.810 7.810 7.615 0.195 RESID 23 (I): N 120.900 120.900 121.106 -0.206 RESID 23 (I): HA 3.100 3.100 3.520 -0.420 RESID 23 (I): C 175.100 175.100 177.779 -2.679 RESID 23 (I): CA 62.300 62.300 65.592 -3.292 RESID 23 (I): CB 34.300 34.300 37.840 -3.540 RESID 23 (I): H 7.670 7.670 7.503 0.167 RESID 24 (K): N 120.000 120.000 119.931 0.069 RESID 24 (K): HA 3.090 3.090 3.764 -0.674 RESID 24 (K): C 175.400 175.400 178.299 -2.899 RESID 24 (K): CA 57.400 57.400 58.393 -0.993 RESID 24 (K): CB 29.600 29.600 31.217 -1.617 RESID 24 (K): H 8.060 8.060 8.084 -0.023 RESID 25 (A): N 119.000 119.000 121.746 -2.746 RESID 25 (A): HA 4.030 4.030 3.893 0.137 RESID 25 (A): C 178.700 178.700 179.428 -0.728 RESID 25 (A): CA 52.300 52.300 55.401 -3.101 RESID 25 (A): CB 14.700 14.700 18.227 -3.527 RESID 25 (A): H 7.410 7.410 7.964 -0.554 RESID 26 (K): N 120.100 120.100 118.628 1.472 RESID 26 (K): HA 4.050 4.050 4.105 -0.055 RESID 26 (K): C 177.600 177.600 178.974 -1.374 RESID 26 (K): CA 56.600 56.600 58.794 -2.194 RESID 26 (K): CB 29.600 29.600 31.936 -2.336 RESID 26 (K): H 7.760 7.760 8.304 -0.544 RESID 27 (M): N 120.900 120.900 120.283 0.617 RESID 27 (M): HA 4.220 4.220 3.996 0.224 RESID 27 (M): C 175.900 175.900 178.245 -2.345 RESID 27 (M): CA 58.000 58.000 59.871 -1.871 RESID 27 (M): CB 30.600 30.600 32.402 -1.802 RESID 27 (M): H 8.620 8.620 8.438 0.182 RESID 28 (Q): N 119.700 119.700 117.807 1.893 RESID 28 (Q): HA 4.040 4.040 3.979 0.061 RESID 28 (Q): C 175.500 175.500 178.380 -2.880 RESID 28 (Q): CA 56.700 56.700 58.321 -1.621 RESID 28 (Q): CB 25.700 25.700 27.663 -1.963 RESID 28 (Q): H 8.970 8.970 7.991 0.979 RESID 29 (A): N 120.900 120.900 122.370 -1.470 RESID 29 (A): HA 4.160 4.160 3.963 0.197 RESID 29 (A): C 177.500 177.500 179.899 -2.399 RESID 29 (A): CA 52.100 52.100 55.096 -2.996 RESID 29 (A): CB 14.800 14.800 18.087 -3.288 RESID 29 (A): H 7.940 7.940 8.358 -0.418 RESID 30 (S): N 112.900 112.900 115.332 -2.432 RESID 30 (S): HA 4.180 4.180 4.146 0.034 RESID 30 (S): CA 58.900 58.900 62.603 -3.703 RESID 30 (S): CB 60.000 60.000 62.934 -2.934 RESID 30 (S): H 7.780 7.780 7.991 -0.211 RESID 31 (I): N 122.000 122.000 121.913 0.087 RESID 31 (I): HA 3.850 3.850 3.696 0.154 RESID 31 (I): C 173.900 173.900 177.546 -3.646 RESID 31 (I): CA 61.500 61.500 65.105 -3.605 RESID 31 (I): CB 34.900 34.900 38.055 -3.155 RESID 31 (I): H 7.940 7.940 7.867 0.073 RESID 32 (E): N 121.800 121.800 117.940 3.860 RESID 32 (E): HA 4.030 4.030 4.160 -0.130 RESID 32 (E): C 175.200 175.200 178.250 -3.050 RESID 32 (E): CA 56.300 56.300 58.329 -2.029 RESID 32 (E): CB 26.500 26.500 29.870 -3.370 RESID 32 (E): H 8.140 8.140 7.884 0.256 RESID 33 (K): N 116.200 116.200 117.453 -1.253 RESID 33 (K): HA 4.380 4.380 4.402 -0.022 RESID 33 (K): C 173.800 173.800 176.982 -3.182 RESID 33 (K): CA 52.900 52.900 54.858 -1.958 RESID 33 (K): CB 29.500 29.500 31.854 -2.353 RESID 33 (K): H 7.350 7.350 8.228 -0.878 RESID 34 (G): N 107.400 107.400 107.830 -0.430 RESID 34 (G): C 172.400 172.400 174.851 -2.451 RESID 34 (G): CA 42.600 42.600 45.177 -2.577 RESID 34 (G): H 7.830 7.830 7.951 -0.121 RESID 35 (G): N 109.200 109.200 107.941 1.259 RESID 35 (G): C 169.500 169.500 173.687 -4.187 RESID 35 (G): CA 41.600 41.600 44.251 -2.651 RESID 35 (G): H 8.330 8.330 7.792 0.538 RESID 36 (S): N 112.700 112.700 115.859 -3.159 RESID 36 (S): HA 4.610 4.610 4.451 0.159 RESID 36 (S): C 171.000 171.000 174.474 -3.474 RESID 36 (S): CA 54.000 54.000 58.194 -4.194 RESID 36 (S): CB 62.300 62.300 63.761 -1.461 RESID 36 (S): H 8.150 8.150 8.256 -0.106 RESID 37 (L): N 122.700 122.700 129.120 -6.420 RESID 37 (L): HA 4.160 4.160 4.434 -0.274 RESID 37 (L): C 173.600 173.600 174.993 -1.393 RESID 37 (L): CA 53.400 53.400 52.338 1.062 RESID 37 (L): CB 40.500 40.500 42.228 -1.728 RESID 37 (L): H 8.380 8.380 8.292 0.088 RESID 38 (P): HA 4.270 4.270 4.702 -0.432 RESID 38 (P): C 174.400 174.400 176.484 -2.084 RESID 38 (P): CA 61.400 61.400 62.434 -1.034 RESID 38 (P): CB 29.800 29.800 32.838 -3.038 RESID 39 (K): N 122.300 122.300 119.838 2.462 RESID 39 (K): HA 4.380 4.380 4.647 -0.267 RESID 39 (K): C 172.300 172.300 176.596 -4.296 RESID 39 (K): CA 53.700 53.700 56.677 -2.977 RESID 39 (K): CB 31.300 31.300 33.560 -2.260 RESID 39 (K): H 8.920 8.920 8.469 0.451 RESID 40 (V): N 118.500 118.500 121.766 -3.266 RESID 40 (V): HA 4.280 4.280 4.319 -0.039 RESID 40 (V): C 173.600 173.600 176.441 -2.841 RESID 40 (V): CA 58.100 58.100 61.026 -2.926 RESID 40 (V): CB 31.400 31.400 33.346 -1.946 RESID 40 (V): H 7.000 7.000 7.808 -0.808 RESID 41 (E): N 131.800 131.800 128.902 2.898 RESID 41 (E): HA 3.950 3.950 4.258 -0.308 RESID 41 (E): C 174.700 174.700 178.225 -3.525 RESID 41 (E): CA 57.700 57.700 60.009 -2.309 RESID 41 (E): CB 27.100 27.100 30.157 -3.057 RESID 41 (E): H 8.820 8.820 9.136 -0.316 RESID 42 (A): N 117.700 117.700 121.708 -4.008 RESID 42 (A): HA 3.790 3.790 4.169 -0.379 RESID 42 (A): C 178.000 178.000 180.045 -2.045 RESID 42 (A): CA 52.900 52.900 55.129 -2.229 RESID 42 (A): CB 15.400 15.400 18.213 -2.813 RESID 42 (A): H 8.630 8.630 8.647 -0.017 RESID 43 (K): N 113.500 113.500 119.232 -5.732 RESID 43 (K): HA 4.090 4.090 4.151 -0.061 RESID 43 (K): C 176.600 176.600 178.946 -2.346 RESID 43 (K): CA 55.200 55.200 58.909 -3.709 RESID 43 (K): CB 30.000 30.000 32.476 -2.476 RESID 43 (K): H 6.530 6.530 7.687 -1.157 RESID 44 (F): N 123.600 123.600 122.084 1.516 RESID 44 (F): HA 3.940 3.940 4.118 -0.178 RESID 44 (F): C 173.300 173.300 177.235 -3.935 RESID 44 (F): CA 60.300 60.300 61.827 -1.527 RESID 44 (F): CB 36.700 36.700 39.213 -2.513 RESID 44 (F): H 8.610 8.610 8.438 0.172 RESID 45 (I): N 119.600 119.600 118.936 0.664 RESID 45 (I): HA 3.370 3.370 3.567 -0.197 RESID 45 (I): C 174.700 174.700 177.696 -2.996 RESID 45 (I): CA 63.500 63.500 65.736 -2.236 RESID 45 (I): CB 35.000 35.000 37.691 -2.691 RESID 45 (I): H 8.690 8.690 8.998 -0.308 RESID 46 (N): N 115.900 115.900 119.012 -3.112 RESID 46 (N): HA 4.250 4.250 4.332 -0.082 RESID 46 (N): C 173.800 173.800 177.217 -3.417 RESID 46 (N): CA 53.800 53.800 56.649 -2.849 RESID 46 (N): CB 35.600 35.600 38.409 -2.809 RESID 46 (N): H 7.320 7.320 8.171 -0.851 RESID 47 (Y): N 120.900 120.900 120.673 0.227 RESID 47 (Y): HA 4.290 4.290 4.190 0.100 RESID 47 (Y): C 174.400 174.400 177.634 -3.234 RESID 47 (Y): CA 58.200 58.200 61.775 -3.575 RESID 47 (Y): CB 35.800 35.800 38.547 -2.747 RESID 47 (Y): H 7.840 7.840 8.129 -0.289 RESID 48 (V): N 117.800 117.800 120.350 -2.550 RESID 48 (V): HA 3.470 3.470 3.283 0.187 RESID 48 (V): C 176.300 176.300 177.559 -1.259 RESID 48 (V): CA 63.800 63.800 66.889 -3.089 RESID 48 (V): CB 28.400 28.400 31.271 -2.871 RESID 48 (V): H 8.260 8.260 8.210 0.050 RESID 49 (K): N 119.700 119.700 119.307 0.393 RESID 49 (K): HA 3.950 3.950 3.967 -0.017 RESID 49 (K): C 176.400 176.400 179.264 -2.864 RESID 49 (K): CA 57.600 57.600 59.835 -2.235 RESID 49 (K): CB 29.900 29.900 32.022 -2.122 RESID 49 (K): H 8.070 8.070 8.413 -0.343 RESID 50 (N): N 115.600 115.600 118.779 -3.179 RESID 50 (N): HA 4.350 4.350 4.451 -0.101 RESID 50 (N): C 174.100 174.100 177.051 -2.951 RESID 50 (N): CA 53.000 53.000 55.744 -2.744 RESID 50 (N): CB 36.300 36.300 38.468 -2.168 RESID 50 (N): H 8.080 8.080 8.214 -0.134 RESID 51 (C): N 115.800 115.800 117.613 -1.813 RESID 51 (C): C 172.800 172.800 174.995 -2.195 RESID 51 (C): CA 58.800 58.800 62.023 -3.223 RESID 51 (C): CB 24.200 24.200 28.384 -4.184 RESID 51 (C): H 8.480 8.480 7.842 0.638 RESID 52 (F): N 112.700 112.700 117.120 -4.420 RESID 52 (F): HA 4.620 4.620 4.566 0.054 RESID 52 (F): C 171.900 171.900 174.081 -2.181 RESID 52 (F): CA 54.600 54.600 56.575 -1.975 RESID 52 (F): CB 36.900 36.900 40.541 -3.642 RESID 52 (F): H 7.230 7.230 8.130 -0.900 RESID 53 (R): N 114.500 114.500 118.524 -4.024 RESID 53 (R): C 172.000 172.000 174.987 -2.987 RESID 53 (R): CA 53.900 53.900 57.110 -3.210 RESID 53 (R): CB 23.500 23.500 28.101 -4.601 RESID 53 (R): H 7.200 7.200 7.946 -0.746 RESID 54 (M): N 116.800 116.800 117.519 -0.719 RESID 54 (M): HA 4.430 4.430 4.370 0.060 RESID 54 (M): C 172.600 172.600 175.845 -3.245 RESID 54 (M): CA 52.800 52.800 56.195 -3.395 RESID 54 (M): CB 31.500 31.500 33.281 -1.781 RESID 54 (M): H 6.770 6.770 7.460 -0.690 RESID 55 (T): N 110.800 110.800 109.801 0.999 RESID 55 (T): HA 4.280 4.280 4.487 -0.207 RESID 55 (T): C 171.800 171.800 174.343 -2.543 RESID 55 (T): CA 58.400 58.400 61.331 -2.931 RESID 55 (T): CB 67.400 67.400 70.021 -2.621 RESID 55 (T): H 8.480 8.480 8.126 0.354 RESID 56 (D): N 123.800 123.800 124.734 -0.934 RESID 56 (D): HA 4.480 4.480 4.587 -0.107 RESID 56 (D): C 173.200 173.200 177.248 -4.048 RESID 56 (D): CA 51.600 51.600 55.486 -3.886 RESID 56 (D): CB 39.100 39.100 41.041 -1.941 RESID 56 (D): H 7.450 7.450 8.245 -0.795 RESID 57 (Q): N 126.600 126.600 124.414 2.186 RESID 57 (Q): HA 3.800 3.800 4.027 -0.227 RESID 57 (Q): C 175.400 175.400 177.581 -2.181 RESID 57 (Q): CA 56.600 56.600 59.402 -2.802 RESID 57 (Q): CB 25.600 25.600 28.534 -2.934 RESID 57 (Q): H 8.880 8.880 8.964 -0.084 RESID 58 (E): N 119.400 119.400 119.163 0.237 RESID 58 (E): HA 3.980 3.980 4.106 -0.126 RESID 58 (E): C 175.900 175.900 178.232 -2.332 RESID 58 (E): CA 56.900 56.900 58.986 -2.086 RESID 58 (E): CB 26.300 26.300 28.683 -2.383 RESID 58 (E): H 8.220 8.220 8.828 -0.608 RESID 59 (A): N 123.300 123.300 122.235 1.065 RESID 59 (A): HA 4.100 4.100 4.279 -0.179 RESID 59 (A): C 177.400 177.400 179.834 -2.434 RESID 59 (A): CA 51.900 51.900 54.571 -2.671 RESID 59 (A): CB 15.900 15.900 18.640 -2.740 RESID 59 (A): H 7.710 7.710 7.546 0.164 RESID 60 (I): N 117.300 117.300 119.919 -2.619 RESID 60 (I): HA 3.500 3.500 3.705 -0.205 RESID 60 (I): C 175.100 175.100 178.418 -3.318 RESID 60 (I): CA 63.800 63.800 65.486 -1.685 RESID 60 (I): CB 34.800 34.800 38.115 -3.315 RESID 60 (I): H 8.130 8.130 8.489 -0.359 RESID 61 (Q): N 118.800 118.800 119.330 -0.530 RESID 61 (Q): HA 4.180 4.180 4.253 -0.073 RESID 61 (Q): C 175.900 175.900 177.905 -2.005 RESID 61 (Q): CA 56.300 56.300 59.165 -2.865 RESID 61 (Q): CB 25.000 25.000 27.933 -2.933 RESID 61 (Q): H 8.000 8.000 8.863 -0.863 RESID 62 (D): N 121.000 121.000 120.982 0.018 RESID 62 (D): HA 4.390 4.390 4.515 -0.125 RESID 62 (D): C 177.200 177.200 178.895 -1.695 RESID 62 (D): CA 55.000 55.000 57.261 -2.261 RESID 62 (D): CB 37.900 37.900 41.118 -3.218 RESID 62 (D): H 8.020 8.020 7.931 0.089 RESID 63 (L): N 120.700 120.700 121.449 -0.749 RESID 63 (L): HA 4.200 4.200 4.466 -0.266 RESID 63 (L): C 175.600 175.600 178.479 -2.879 RESID 63 (L): CA 55.400 55.400 58.153 -2.753 RESID 63 (L): CB 39.400 39.400 41.585 -2.185 RESID 63 (L): H 8.220 8.220 8.520 -0.300 RESID 64 (W): N 122.400 122.400 120.943 1.457 RESID 64 (W): HA 4.030 4.030 4.200 -0.170 RESID 64 (W): C 173.500 173.500 178.884 -5.384 RESID 64 (W): CA 56.200 56.200 60.663 -4.463 RESID 64 (W): CB 26.800 26.800 29.539 -2.739 RESID 64 (W): H 8.890 8.890 8.588 0.302 RESID 65 (Q): N 116.700 116.700 116.435 0.265 RESID 65 (Q): HA 3.290 3.290 4.117 -0.827 RESID 65 (Q): C 176.200 176.200 178.171 -1.971 RESID 65 (Q): CA 55.900 55.900 58.640 -2.740 RESID 65 (Q): CB 24.700 24.700 28.023 -3.323 RESID 65 (Q): H 8.310 8.310 8.300 0.010 RESID 66 (W): N 119.500 119.500 122.911 -3.411 RESID 66 (W): HA 4.010 4.010 4.561 -0.551 RESID 66 (W): C 175.100 175.100 178.951 -3.851 RESID 66 (W): CA 58.100 58.100 58.768 -0.668 RESID 66 (W): CB 24.600 24.600 29.439 -4.839 RESID 66 (W): H 7.750 7.750 7.925 -0.175 RESID 67 (R): N 122.300 122.300 119.770 2.530 RESID 67 (R): HA 4.050 4.050 4.253 -0.203 RESID 67 (R): C 177.800 177.800 178.077 -0.277 RESID 67 (R): CA 56.500 56.500 58.571 -2.071 RESID 67 (R): CB 25.300 25.300 30.466 -5.166 RESID 67 (R): H 8.640 8.640 8.343 0.297 RESID 68 (K): N 118.400 118.400 117.445 0.955 RESID 68 (K): HA 3.390 3.390 4.487 -1.097 RESID 68 (K): C 173.800 173.800 176.412 -2.612 RESID 68 (K): CA 55.500 55.500 55.991 -0.491 RESID 68 (K): CB 28.000 28.000 32.311 -4.311 RESID 68 (K): H 7.860 7.860 8.077 -0.217 RESID 69 (S): N 114.500 114.500 115.674 -1.174 RESID 69 (S): HA 4.200 4.200 4.641 -0.441 RESID 69 (S): C 170.300 170.300 173.409 -3.109 RESID 69 (S): CA 55.700 55.700 57.853 -2.153 RESID 69 (S): CB 61.500 61.500 63.685 -2.185 RESID 69 (S): H 7.060 7.060 7.524 -0.464 N HA C CA CB H RESID 3 (S): 2.942 -0.457 -1.853 -1.496 -3.154 0.304 RESID 4 (F): 0.006 -0.080 -2.473 -3.334 -2.942 -0.812 RESID 5 (K): 4.036 0.114 -3.188 -2.970 -1.971 0.046 RESID 6 (K): 3.982 ----- -3.359 -4.774 ----- -0.650 RESID 7 (Q): 6.209 0.513 -2.330 -3.410 0.435 -0.165 RESID 8 (E): 2.967 0.031 -3.917 -4.880 -2.483 -0.141 RESID 9 (K): 4.746 -0.235 -1.011 -2.374 -3.730 0.904 RESID 10 (T): 3.963 -0.222 -2.898 -2.434 -1.566 -0.095 RESID 11 (P): ----- -0.211 -2.938 -2.155 -3.301 ----- RESID 12 (K): 3.482 0.044 ----- -3.216 -1.183 -0.171 RESID 13 (T): 2.670 -0.105 -3.488 -4.336 -1.211 -0.056 RESID 14 (P): ----- -0.231 -2.230 -2.312 -3.067 ----- RESID 15 (K): -2.173 -0.243 ----- -3.007 -3.190 -0.197 RESID 16 (G): 1.911 ----- -3.087 -2.771 ----- 0.155 RESID 17 (P): ----- 0.157 -1.953 -2.567 -3.015 ----- RESID 18 (S): -1.703 0.857 -1.433 -2.280 -1.045 0.132 RESID 19 (S): 1.109 -0.209 -1.956 -1.445 -5.061 1.103 RESID 20 (V): -4.791 -0.198 -3.328 -2.884 -3.045 -0.685 RESID 21 (E): -0.167 -0.443 -2.414 -2.539 -3.101 -0.770 RESID 22 (D): -0.109 -0.172 -2.404 -2.442 -2.805 0.195 RESID 23 (I): -0.206 -0.420 -2.679 -3.292 -3.540 0.167 RESID 24 (K): 0.069 -0.674 -2.899 -0.993 -1.617 -0.023 RESID 25 (A): -2.746 0.137 -0.728 -3.101 -3.527 -0.554 RESID 26 (K): 1.472 -0.055 -1.374 -2.194 -2.336 -0.544 RESID 27 (M): 0.617 0.224 -2.345 -1.871 -1.802 0.182 RESID 28 (Q): 1.893 0.061 -2.880 -1.621 -1.963 0.979 RESID 29 (A): -1.470 0.197 -2.399 -2.996 -3.288 -0.418 RESID 30 (S): -2.432 0.034 ----- -3.703 -2.934 -0.211 RESID 31 (I): 0.087 0.154 -3.646 -3.605 -3.155 0.073 RESID 32 (E): 3.860 -0.130 -3.050 -2.029 -3.370 0.256 RESID 33 (K): -1.253 -0.022 -3.182 -1.958 -2.353 -0.878 RESID 34 (G): -0.430 ----- -2.451 -2.577 ----- -0.121 RESID 35 (G): 1.259 ----- -4.187 -2.651 ----- 0.538 RESID 36 (S): -3.159 0.159 -3.474 -4.194 -1.461 -0.106 RESID 37 (L): -6.420 -0.274 -1.393 1.062 -1.728 0.088 RESID 38 (P): ----- -0.432 -2.084 -1.034 -3.038 ----- RESID 39 (K): 2.462 -0.267 -4.296 -2.977 -2.260 0.451 RESID 40 (V): -3.266 -0.039 -2.841 -2.926 -1.946 -0.808 RESID 41 (E): 2.898 -0.308 -3.525 -2.309 -3.057 -0.316 RESID 42 (A): -4.008 -0.379 -2.045 -2.229 -2.813 -0.017 RESID 43 (K): -5.732 -0.061 -2.346 -3.709 -2.476 -1.157 RESID 44 (F): 1.516 -0.178 -3.935 -1.527 -2.513 0.172 RESID 45 (I): 0.664 -0.197 -2.996 -2.236 -2.691 -0.308 RESID 46 (N): -3.112 -0.082 -3.417 -2.849 -2.809 -0.851 RESID 47 (Y): 0.227 0.100 -3.234 -3.575 -2.747 -0.289 RESID 48 (V): -2.550 0.187 -1.259 -3.089 -2.871 0.050 RESID 49 (K): 0.393 -0.017 -2.864 -2.235 -2.122 -0.343 RESID 50 (N): -3.179 -0.101 -2.951 -2.744 -2.168 -0.134 RESID 51 (C): -1.813 ----- -2.195 -3.223 -4.184 0.638 RESID 52 (F): -4.420 0.054 -2.181 -1.975 -3.642 -0.900 RESID 53 (R): -4.024 ----- -2.987 -3.210 -4.601 -0.746 RESID 54 (M): -0.719 0.060 -3.245 -3.395 -1.781 -0.690 RESID 55 (T): 0.999 -0.207 -2.543 -2.931 -2.621 0.354 RESID 56 (D): -0.934 -0.107 -4.048 -3.886 -1.941 -0.795 RESID 57 (Q): 2.186 -0.227 -2.181 -2.802 -2.934 -0.084 RESID 58 (E): 0.237 -0.126 -2.332 -2.086 -2.383 -0.608 RESID 59 (A): 1.065 -0.179 -2.434 -2.671 -2.740 0.164 RESID 60 (I): -2.619 -0.205 -3.318 -1.685 -3.315 -0.359 RESID 61 (Q): -0.530 -0.073 -2.005 -2.865 -2.933 -0.863 RESID 62 (D): 0.018 -0.125 -1.695 -2.261 -3.218 0.089 RESID 63 (L): -0.749 -0.266 -2.879 -2.753 -2.185 -0.300 RESID 64 (W): 1.457 -0.170 -5.384 -4.463 -2.739 0.302 RESID 65 (Q): 0.265 -0.827 -1.971 -2.740 -3.323 0.010 RESID 66 (W): -3.411 -0.551 -3.851 -0.668 -4.839 -0.175 RESID 67 (R): 2.530 -0.203 -0.277 -2.071 -5.166 0.297 RESID 68 (K): 0.955 -1.097 -2.612 -0.491 -4.311 -0.217 RESID 69 (S): -1.174 -0.441 -3.109 -2.153 -2.185 -0.464 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 64 Average Difference: 0.040 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 65 Average Difference: 0.149 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 2.820 ppm Count: 65 Average Difference: 2.675 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 2.794 ppm Count: 68 Average Difference: 2.615 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 2.922 ppm Count: 64 Average Difference: 2.757 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 64 Average Difference: 0.143 +/- 0.479 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 122.474 -0.074 RESID 2 (E): HA 4.130 4.130 4.301 -0.171 RESID 2 (E): C 173.800 173.800 175.879 -2.079 RESID 2 (E): CA 54.100 54.100 56.373 -2.273 RESID 2 (E): CB 27.300 27.300 30.743 -3.443 RESID 2 (E): H 8.490 8.490 8.549 -0.059 RESID 3 (S): N 116.300 116.300 114.821 1.479 RESID 3 (S): HA 4.240 4.240 4.503 -0.263 RESID 3 (S): C 171.500 171.500 174.492 -2.992 RESID 3 (S): CA 55.800 55.800 59.023 -3.223 RESID 3 (S): CB 60.900 60.900 64.609 -3.709 RESID 3 (S): H 8.210 8.210 7.932 0.278 RESID 4 (F): N 121.700 121.700 120.106 1.594 RESID 4 (F): HA 4.480 4.480 4.140 0.340 RESID 4 (F): C 172.800 172.800 174.606 -1.806 RESID 4 (F): CA 55.000 55.000 58.998 -3.998 RESID 4 (F): CB 36.500 36.500 38.680 -2.180 RESID 4 (F): H 8.040 8.040 7.742 0.298 RESID 5 (K): N 122.600 122.600 121.081 1.519 RESID 5 (K): HA 4.120 4.120 4.529 -0.409 RESID 5 (K): C 173.400 173.400 175.993 -2.593 RESID 5 (K): CA 53.400 53.400 55.564 -2.164 RESID 5 (K): CB 30.100 30.100 34.370 -4.270 RESID 5 (K): H 7.990 7.990 8.436 -0.446 RESID 6 (K): N 122.800 122.800 117.051 5.749 RESID 6 (K): C 173.700 173.700 178.024 -4.324 RESID 6 (K): CA 53.700 53.700 58.028 -4.328 RESID 6 (K): H 8.160 8.160 8.781 -0.621 RESID 7 (Q): N 120.800 120.800 117.314 3.486 RESID 7 (Q): HA 4.530 4.530 4.035 0.495 RESID 7 (Q): C 173.600 173.600 177.022 -3.422 RESID 7 (Q): CA 53.700 53.700 58.253 -4.553 RESID 7 (Q): CB 27.300 27.300 28.942 -1.641 RESID 7 (Q): H 8.240 8.240 8.590 -0.350 RESID 8 (E): N 121.400 121.400 117.257 4.143 RESID 8 (E): HA 4.200 4.200 4.221 -0.021 RESID 8 (E): C 173.100 173.100 177.064 -3.964 RESID 8 (E): CA 52.900 52.900 58.056 -5.156 RESID 8 (E): CB 27.600 27.600 28.850 -1.250 RESID 8 (E): H 8.270 8.270 8.490 -0.220 RESID 9 (K): N 123.000 123.000 119.150 3.850 RESID 9 (K): HA 4.240 4.240 4.465 -0.225 RESID 9 (K): C 173.700 173.700 176.294 -2.594 RESID 9 (K): CA 53.500 53.500 55.981 -2.481 RESID 9 (K): CB 30.100 30.100 32.574 -2.474 RESID 9 (K): H 8.390 8.390 7.803 0.587 RESID 10 (T): N 117.900 117.900 112.008 5.892 RESID 10 (T): HA 4.450 4.450 4.717 -0.267 RESID 10 (T): C 170.000 170.000 173.396 -3.396 RESID 10 (T): CA 57.000 57.000 58.959 -1.959 RESID 10 (T): CB 66.800 66.800 68.768 -1.968 RESID 10 (T): H 8.140 8.140 7.444 0.696 RESID 11 (P): HA 4.310 4.310 4.399 -0.089 RESID 11 (P): C 173.800 173.800 176.921 -3.121 RESID 11 (P): CA 60.400 60.400 63.337 -2.937 RESID 11 (P): CB 29.300 29.300 32.073 -2.773 RESID 12 (K): N 121.700 121.700 119.547 2.153 RESID 12 (K): HA 4.210 4.210 4.563 -0.353 RESID 12 (K): CA 53.500 53.500 55.677 -2.177 RESID 12 (K): CB 30.200 30.200 34.223 -4.023 RESID 12 (K): H 8.380 8.380 7.700 0.680 RESID 13 (T): N 115.600 115.600 119.808 -4.208 RESID 13 (T): HA 4.360 4.360 4.707 -0.347 RESID 13 (T): C 169.800 169.800 172.332 -2.532 RESID 13 (T): CA 55.800 55.800 59.879 -4.079 RESID 13 (T): CB 67.800 67.800 69.147 -1.347 RESID 13 (T): H 7.940 7.940 8.381 -0.441 RESID 14 (P): HA 4.390 4.390 4.539 -0.149 RESID 14 (P): C 174.000 174.000 176.450 -2.450 RESID 14 (P): CA 60.300 60.300 62.788 -2.488 RESID 14 (P): CB 29.200 29.200 32.500 -3.300 RESID 15 (K): N 121.700 121.700 121.840 -0.140 RESID 15 (K): HA 4.210 4.210 4.312 -0.102 RESID 15 (K): CA 53.500 53.500 56.196 -2.696 RESID 15 (K): CB 30.300 30.300 32.802 -2.502 RESID 15 (K): H 8.360 8.360 8.544 -0.184 RESID 16 (G): N 110.100 110.100 111.782 -1.682 RESID 16 (G): C 168.900 168.900 173.108 -4.208 RESID 16 (G): CA 41.700 41.700 44.426 -2.726 RESID 16 (G): H 8.220 8.220 8.075 0.145 RESID 17 (P): HA 4.380 4.380 4.198 0.182 RESID 17 (P): C 174.600 174.600 176.556 -1.956 RESID 17 (P): CA 60.500 60.500 63.219 -2.719 RESID 17 (P): CB 29.400 29.400 31.709 -2.309 RESID 18 (S): N 116.500 116.500 112.719 3.781 RESID 18 (S): HA 4.420 4.420 4.199 0.221 RESID 18 (S): C 171.300 171.300 173.464 -2.164 RESID 18 (S): CA 55.900 55.900 59.355 -3.455 RESID 18 (S): CB 61.400 61.400 62.411 -1.011 RESID 18 (S): H 8.520 8.520 8.058 0.462 RESID 19 (S): N 117.700 117.700 111.824 5.876 RESID 19 (S): HA 4.370 4.370 4.513 -0.143 RESID 19 (S): C 172.600 172.600 174.158 -1.558 RESID 19 (S): CA 55.500 55.500 56.772 -1.272 RESID 19 (S): CB 61.400 61.400 63.671 -2.271 RESID 19 (S): H 8.490 8.490 7.571 0.919 RESID 20 (V): N 120.500 120.500 123.918 -3.418 RESID 20 (V): HA 3.490 3.490 3.830 -0.340 RESID 20 (V): C 174.300 174.300 177.620 -3.320 RESID 20 (V): CA 63.500 63.500 65.182 -1.682 RESID 20 (V): CB 28.900 28.900 31.637 -2.737 RESID 20 (V): H 8.310 8.310 8.685 -0.375 RESID 21 (E): N 118.700 118.700 118.924 -0.224 RESID 21 (E): HA 3.630 3.630 3.944 -0.314 RESID 21 (E): C 176.300 176.300 178.479 -2.179 RESID 21 (E): CA 56.900 56.900 59.209 -2.309 RESID 21 (E): CB 25.900 25.900 29.137 -3.236 RESID 21 (E): H 8.110 8.110 7.747 0.363 RESID 22 (D): N 120.400 120.400 120.770 -0.370 RESID 22 (D): HA 4.260 4.260 4.463 -0.203 RESID 22 (D): C 175.600 175.600 177.925 -2.325 RESID 22 (D): CA 54.200 54.200 57.175 -2.975 RESID 22 (D): CB 37.900 37.900 41.272 -3.372 RESID 22 (D): H 7.810 7.810 7.875 -0.065 RESID 23 (I): N 120.900 120.900 121.193 -0.293 RESID 23 (I): HA 3.100 3.100 3.597 -0.497 RESID 23 (I): C 175.100 175.100 177.635 -2.535 RESID 23 (I): CA 62.300 62.300 64.110 -1.810 RESID 23 (I): CB 34.300 34.300 37.939 -3.639 RESID 23 (I): H 7.670 7.670 7.483 0.187 RESID 24 (K): N 120.000 120.000 119.673 0.327 RESID 24 (K): HA 3.090 3.090 3.952 -0.862 RESID 24 (K): C 175.400 175.400 178.888 -3.488 RESID 24 (K): CA 57.400 57.400 59.588 -2.188 RESID 24 (K): CB 29.600 29.600 31.728 -2.128 RESID 24 (K): H 8.060 8.060 8.188 -0.128 RESID 25 (A): N 119.000 119.000 121.659 -2.659 RESID 25 (A): HA 4.030 4.030 4.115 -0.085 RESID 25 (A): C 178.700 178.700 180.138 -1.438 RESID 25 (A): CA 52.300 52.300 55.168 -2.868 RESID 25 (A): CB 14.700 14.700 18.310 -3.610 RESID 25 (A): H 7.410 7.410 7.875 -0.465 RESID 26 (K): N 120.100 120.100 118.861 1.239 RESID 26 (K): HA 4.050 4.050 4.083 -0.033 RESID 26 (K): C 177.600 177.600 178.939 -1.339 RESID 26 (K): CA 56.600 56.600 58.745 -2.145 RESID 26 (K): CB 29.600 29.600 31.960 -2.360 RESID 26 (K): H 7.760 7.760 8.314 -0.554 RESID 27 (M): N 120.900 120.900 119.760 1.140 RESID 27 (M): HA 4.220 4.220 4.019 0.201 RESID 27 (M): C 175.900 175.900 178.416 -2.516 RESID 27 (M): CA 58.000 58.000 59.853 -1.853 RESID 27 (M): CB 30.600 30.600 32.515 -1.915 RESID 27 (M): H 8.620 8.620 8.430 0.190 RESID 28 (Q): N 119.700 119.700 118.300 1.400 RESID 28 (Q): HA 4.040 4.040 4.038 0.002 RESID 28 (Q): C 175.500 175.500 178.331 -2.831 RESID 28 (Q): CA 56.700 56.700 58.509 -1.809 RESID 28 (Q): CB 25.700 25.700 27.609 -1.909 RESID 28 (Q): H 8.970 8.970 8.138 0.832 RESID 29 (A): N 120.900 120.900 122.502 -1.602 RESID 29 (A): HA 4.160 4.160 4.034 0.126 RESID 29 (A): C 177.500 177.500 179.897 -2.397 RESID 29 (A): CA 52.100 52.100 55.148 -3.048 RESID 29 (A): CB 14.800 14.800 18.155 -3.355 RESID 29 (A): H 7.940 7.940 8.133 -0.193 RESID 30 (S): N 112.900 112.900 115.339 -2.439 RESID 30 (S): HA 4.180 4.180 4.131 0.049 RESID 30 (S): CA 58.900 58.900 61.747 -2.847 RESID 30 (S): CB 60.000 60.000 63.199 -3.199 RESID 30 (S): H 7.780 7.780 7.978 -0.198 RESID 31 (I): N 122.000 122.000 122.701 -0.701 RESID 31 (I): HA 3.850 3.850 3.664 0.186 RESID 31 (I): C 173.900 173.900 177.640 -3.740 RESID 31 (I): CA 61.500 61.500 65.414 -3.914 RESID 31 (I): CB 34.900 34.900 37.929 -3.029 RESID 31 (I): H 7.940 7.940 8.372 -0.432 RESID 32 (E): N 121.800 121.800 118.942 2.858 RESID 32 (E): HA 4.030 4.030 4.113 -0.083 RESID 32 (E): C 175.200 175.200 178.476 -3.276 RESID 32 (E): CA 56.300 56.300 58.749 -2.449 RESID 32 (E): CB 26.500 26.500 29.314 -2.814 RESID 32 (E): H 8.140 8.140 8.180 -0.040 RESID 33 (K): N 116.200 116.200 116.679 -0.479 RESID 33 (K): HA 4.380 4.380 4.387 -0.007 RESID 33 (K): C 173.800 173.800 178.079 -4.279 RESID 33 (K): CA 52.900 52.900 56.432 -3.532 RESID 33 (K): CB 29.500 29.500 33.332 -3.832 RESID 33 (K): H 7.350 7.350 7.852 -0.502 RESID 34 (G): N 107.400 107.400 108.118 -0.718 RESID 34 (G): C 172.400 172.400 174.961 -2.561 RESID 34 (G): CA 42.600 42.600 45.771 -3.171 RESID 34 (G): H 7.830 7.830 8.139 -0.309 RESID 35 (G): N 109.200 109.200 108.758 0.442 RESID 35 (G): C 169.500 169.500 173.443 -3.943 RESID 35 (G): CA 41.600 41.600 44.432 -2.833 RESID 35 (G): H 8.330 8.330 7.651 0.679 RESID 36 (S): N 112.700 112.700 113.762 -1.062 RESID 36 (S): HA 4.610 4.610 4.140 0.470 RESID 36 (S): C 171.000 171.000 173.584 -2.584 RESID 36 (S): CA 54.000 54.000 58.936 -4.936 RESID 36 (S): CB 62.300 62.300 63.477 -1.177 RESID 36 (S): H 8.150 8.150 8.307 -0.157 RESID 37 (L): N 122.700 122.700 119.040 3.660 RESID 37 (L): HA 4.160 4.160 3.705 0.455 RESID 37 (L): C 173.600 173.600 175.451 -1.851 RESID 37 (L): CA 53.400 53.400 55.209 -1.809 RESID 37 (L): CB 40.500 40.500 41.437 -0.937 RESID 37 (L): H 8.380 8.380 8.179 0.201 RESID 38 (P): HA 4.270 4.270 4.468 -0.198 RESID 38 (P): C 174.400 174.400 177.623 -3.223 RESID 38 (P): CA 61.400 61.400 62.881 -1.481 RESID 38 (P): CB 29.800 29.800 32.338 -2.538 RESID 39 (K): N 122.300 122.300 118.273 4.027 RESID 39 (K): HA 4.380 4.380 3.986 0.394 RESID 39 (K): C 172.300 172.300 175.790 -3.490 RESID 39 (K): CA 53.700 53.700 58.425 -4.725 RESID 39 (K): CB 31.300 31.300 31.537 -0.237 RESID 39 (K): H 8.920 8.920 8.419 0.501 RESID 40 (V): N 118.500 118.500 120.593 -2.093 RESID 40 (V): HA 4.280 4.280 4.441 -0.161 RESID 40 (V): C 173.600 173.600 176.171 -2.571 RESID 40 (V): CA 58.100 58.100 60.193 -2.092 RESID 40 (V): CB 31.400 31.400 34.007 -2.607 RESID 40 (V): H 7.000 7.000 7.785 -0.785 RESID 41 (E): N 131.800 131.800 128.764 3.036 RESID 41 (E): HA 3.950 3.950 2.922 1.028 RESID 41 (E): C 174.700 174.700 177.484 -2.784 RESID 41 (E): CA 57.700 57.700 59.714 -2.014 RESID 41 (E): CB 27.100 27.100 28.344 -1.244 RESID 41 (E): H 8.820 8.820 8.799 0.021 RESID 42 (A): N 117.700 117.700 121.596 -3.896 RESID 42 (A): HA 3.790 3.790 4.112 -0.322 RESID 42 (A): C 178.000 178.000 179.954 -1.954 RESID 42 (A): CA 52.900 52.900 54.805 -1.905 RESID 42 (A): CB 15.400 15.400 17.949 -2.549 RESID 42 (A): H 8.630 8.630 8.315 0.315 RESID 43 (K): N 113.500 113.500 119.461 -5.961 RESID 43 (K): HA 4.090 4.090 4.089 0.001 RESID 43 (K): C 176.600 176.600 179.016 -2.416 RESID 43 (K): CA 55.200 55.200 58.594 -3.394 RESID 43 (K): CB 30.000 30.000 31.958 -1.958 RESID 43 (K): H 6.530 6.530 7.758 -1.228 RESID 44 (F): N 123.600 123.600 121.949 1.651 RESID 44 (F): HA 3.940 3.940 4.319 -0.379 RESID 44 (F): C 173.300 173.300 177.335 -4.035 RESID 44 (F): CA 60.300 60.300 61.898 -1.598 RESID 44 (F): CB 36.700 36.700 39.377 -2.677 RESID 44 (F): H 8.610 8.610 8.344 0.266 RESID 45 (I): N 119.600 119.600 119.495 0.105 RESID 45 (I): HA 3.370 3.370 3.463 -0.093 RESID 45 (I): C 174.700 174.700 177.544 -2.844 RESID 45 (I): CA 63.500 63.500 65.805 -2.305 RESID 45 (I): CB 35.000 35.000 37.528 -2.528 RESID 45 (I): H 8.690 8.690 8.721 -0.031 RESID 46 (N): N 115.900 115.900 118.612 -2.712 RESID 46 (N): HA 4.250 4.250 4.331 -0.081 RESID 46 (N): C 173.800 173.800 177.018 -3.218 RESID 46 (N): CA 53.800 53.800 56.454 -2.654 RESID 46 (N): CB 35.600 35.600 38.344 -2.744 RESID 46 (N): H 7.320 7.320 8.271 -0.951 RESID 47 (Y): N 120.900 120.900 121.261 -0.361 RESID 47 (Y): HA 4.290 4.290 4.212 0.078 RESID 47 (Y): C 174.400 174.400 177.765 -3.365 RESID 47 (Y): CA 58.200 58.200 61.536 -3.336 RESID 47 (Y): CB 35.800 35.800 38.378 -2.578 RESID 47 (Y): H 7.840 7.840 8.238 -0.398 RESID 48 (V): N 117.800 117.800 119.761 -1.961 RESID 48 (V): HA 3.470 3.470 3.342 0.128 RESID 48 (V): C 176.300 176.300 177.709 -1.409 RESID 48 (V): CA 63.800 63.800 66.783 -2.983 RESID 48 (V): CB 28.400 28.400 31.347 -2.947 RESID 48 (V): H 8.260 8.260 8.297 -0.037 RESID 49 (K): N 119.700 119.700 118.891 0.809 RESID 49 (K): HA 3.950 3.950 3.850 0.100 RESID 49 (K): C 176.400 176.400 179.287 -2.887 RESID 49 (K): CA 57.600 57.600 60.068 -2.468 RESID 49 (K): CB 29.900 29.900 32.324 -2.424 RESID 49 (K): H 8.070 8.070 8.292 -0.222 RESID 50 (N): N 115.600 115.600 115.927 -0.327 RESID 50 (N): HA 4.350 4.350 4.603 -0.253 RESID 50 (N): C 174.100 174.100 176.976 -2.876 RESID 50 (N): CA 53.000 53.000 55.428 -2.428 RESID 50 (N): CB 36.300 36.300 39.232 -2.932 RESID 50 (N): H 8.080 8.080 8.362 -0.282 RESID 51 (C): N 115.800 115.800 116.329 -0.529 RESID 51 (C): C 172.800 172.800 174.214 -1.414 RESID 51 (C): CA 58.800 58.800 60.231 -1.431 RESID 51 (C): CB 24.200 24.200 28.908 -4.708 RESID 51 (C): H 8.480 8.480 7.898 0.582 RESID 52 (F): N 112.700 112.700 116.259 -3.559 RESID 52 (F): HA 4.620 4.620 4.516 0.104 RESID 52 (F): C 171.900 171.900 174.056 -2.156 RESID 52 (F): CA 54.600 54.600 57.416 -2.816 RESID 52 (F): CB 36.900 36.900 40.872 -3.972 RESID 52 (F): H 7.230 7.230 7.707 -0.477 RESID 53 (R): N 114.500 114.500 118.422 -3.922 RESID 53 (R): C 172.000 172.000 175.736 -3.736 RESID 53 (R): CA 53.900 53.900 56.762 -2.862 RESID 53 (R): CB 23.500 23.500 27.458 -3.958 RESID 53 (R): H 7.200 7.200 8.054 -0.854 RESID 54 (M): N 116.800 116.800 119.079 -2.279 RESID 54 (M): HA 4.430 4.430 4.329 0.101 RESID 54 (M): C 172.600 172.600 178.038 -5.438 RESID 54 (M): CA 52.800 52.800 55.939 -3.139 RESID 54 (M): CB 31.500 31.500 31.935 -0.435 RESID 54 (M): H 6.770 6.770 8.277 -1.507 RESID 55 (T): N 110.800 110.800 108.364 2.436 RESID 55 (T): HA 4.280 4.280 3.911 0.369 RESID 55 (T): C 171.800 171.800 174.404 -2.604 RESID 55 (T): CA 58.400 58.400 64.110 -5.710 RESID 55 (T): CB 67.400 67.400 67.858 -0.457 RESID 55 (T): H 8.480 8.480 8.359 0.121 RESID 56 (D): N 123.800 123.800 123.571 0.229 RESID 56 (D): HA 4.480 4.480 4.898 -0.418 RESID 56 (D): C 173.200 173.200 176.147 -2.947 RESID 56 (D): CA 51.600 51.600 53.263 -1.663 RESID 56 (D): CB 39.100 39.100 42.291 -3.191 RESID 56 (D): H 7.450 7.450 7.916 -0.466 RESID 57 (Q): N 126.600 126.600 124.795 1.805 RESID 57 (Q): HA 3.800 3.800 4.008 -0.208 RESID 57 (Q): C 175.400 175.400 177.636 -2.236 RESID 57 (Q): CA 56.600 56.600 59.462 -2.862 RESID 57 (Q): CB 25.600 25.600 28.778 -3.178 RESID 57 (Q): H 8.880 8.880 9.000 -0.120 RESID 58 (E): N 119.400 119.400 117.300 2.100 RESID 58 (E): HA 3.980 3.980 4.105 -0.125 RESID 58 (E): C 175.900 175.900 178.190 -2.290 RESID 58 (E): CA 56.900 56.900 59.057 -2.157 RESID 58 (E): CB 26.300 26.300 28.910 -2.610 RESID 58 (E): H 8.220 8.220 8.953 -0.733 RESID 59 (A): N 123.300 123.300 122.228 1.072 RESID 59 (A): HA 4.100 4.100 4.236 -0.136 RESID 59 (A): C 177.400 177.400 179.566 -2.166 RESID 59 (A): CA 51.900 51.900 54.419 -2.519 RESID 59 (A): CB 15.900 15.900 18.655 -2.755 RESID 59 (A): H 7.710 7.710 7.457 0.253 RESID 60 (I): N 117.300 117.300 120.109 -2.809 RESID 60 (I): HA 3.500 3.500 3.664 -0.164 RESID 60 (I): C 175.100 175.100 178.282 -3.182 RESID 60 (I): CA 63.800 63.800 65.481 -1.681 RESID 60 (I): CB 34.800 34.800 38.071 -3.271 RESID 60 (I): H 8.130 8.130 8.339 -0.209 RESID 61 (Q): N 118.800 118.800 118.503 0.297 RESID 61 (Q): HA 4.180 4.180 4.228 -0.048 RESID 61 (Q): C 175.900 175.900 177.974 -2.074 RESID 61 (Q): CA 56.300 56.300 58.755 -2.455 RESID 61 (Q): CB 25.000 25.000 27.877 -2.877 RESID 61 (Q): H 8.000 8.000 8.636 -0.636 RESID 62 (D): N 121.000 121.000 121.373 -0.373 RESID 62 (D): HA 4.390 4.390 4.485 -0.095 RESID 62 (D): C 177.200 177.200 178.738 -1.538 RESID 62 (D): CA 55.000 55.000 57.217 -2.217 RESID 62 (D): CB 37.900 37.900 40.839 -2.939 RESID 62 (D): H 8.020 8.020 7.809 0.211 RESID 63 (L): N 120.700 120.700 120.643 0.057 RESID 63 (L): HA 4.200 4.200 4.300 -0.100 RESID 63 (L): C 175.600 175.600 178.746 -3.146 RESID 63 (L): CA 55.400 55.400 57.891 -2.491 RESID 63 (L): CB 39.400 39.400 42.031 -2.631 RESID 63 (L): H 8.220 8.220 8.461 -0.241 RESID 64 (W): N 122.400 122.400 121.510 0.890 RESID 64 (W): HA 4.030 4.030 3.930 0.100 RESID 64 (W): C 173.500 173.500 178.049 -4.549 RESID 64 (W): CA 56.200 56.200 60.482 -4.282 RESID 64 (W): CB 26.800 26.800 29.904 -3.104 RESID 64 (W): H 8.890 8.890 8.582 0.308 RESID 65 (Q): N 116.700 116.700 117.937 -1.237 RESID 65 (Q): HA 3.290 3.290 3.881 -0.591 RESID 65 (Q): C 176.200 176.200 178.280 -2.080 RESID 65 (Q): CA 55.900 55.900 59.554 -3.655 RESID 65 (Q): CB 24.700 24.700 28.198 -3.498 RESID 65 (Q): H 8.310 8.310 8.427 -0.117 RESID 66 (W): N 119.500 119.500 121.361 -1.861 RESID 66 (W): HA 4.010 4.010 4.308 -0.298 RESID 66 (W): C 175.100 175.100 178.730 -3.630 RESID 66 (W): CA 58.100 58.100 59.873 -1.773 RESID 66 (W): CB 24.600 24.600 29.707 -5.107 RESID 66 (W): H 7.750 7.750 8.167 -0.417 RESID 67 (R): N 122.300 122.300 120.769 1.531 RESID 67 (R): HA 4.050 4.050 3.889 0.161 RESID 67 (R): C 177.800 177.800 178.806 -1.006 RESID 67 (R): CA 56.500 56.500 58.534 -2.034 RESID 67 (R): CB 25.300 25.300 29.502 -4.202 RESID 67 (R): H 8.640 8.640 8.552 0.088 RESID 68 (K): N 118.400 118.400 118.898 -0.498 RESID 68 (K): HA 3.390 3.390 3.896 -0.506 RESID 68 (K): C 173.800 173.800 177.599 -3.799 RESID 68 (K): CA 55.500 55.500 57.574 -2.074 RESID 68 (K): CB 28.000 28.000 31.548 -3.548 RESID 68 (K): H 7.860 7.860 7.867 -0.007 RESID 69 (S): N 114.500 114.500 112.761 1.739 RESID 69 (S): HA 4.200 4.200 4.237 -0.037 RESID 69 (S): C 170.300 170.300 174.126 -3.826 RESID 69 (S): CA 55.700 55.700 58.698 -2.998 RESID 69 (S): CB 61.500 61.500 63.772 -2.272 RESID 69 (S): H 7.060 7.060 7.457 -0.398 N HA C CA CB H RESID 3 (S): 1.479 -0.263 -2.992 -3.223 -3.709 0.278 RESID 4 (F): 1.594 0.340 -1.806 -3.998 -2.180 0.298 RESID 5 (K): 1.519 -0.409 -2.593 -2.164 -4.270 -0.446 RESID 6 (K): 5.749 ----- -4.324 -4.328 ----- -0.621 RESID 7 (Q): 3.486 0.495 -3.422 -4.553 -1.641 -0.350 RESID 8 (E): 4.143 -0.021 -3.964 -5.156 -1.250 -0.220 RESID 9 (K): 3.850 -0.225 -2.594 -2.481 -2.474 0.587 RESID 10 (T): 5.892 -0.267 -3.396 -1.959 -1.968 0.696 RESID 11 (P): ----- -0.089 -3.121 -2.937 -2.773 ----- RESID 12 (K): 2.153 -0.353 ----- -2.177 -4.023 0.680 RESID 13 (T): -4.208 -0.347 -2.532 -4.079 -1.347 -0.441 RESID 14 (P): ----- -0.149 -2.450 -2.488 -3.300 ----- RESID 15 (K): -0.140 -0.102 ----- -2.696 -2.502 -0.184 RESID 16 (G): -1.682 ----- -4.208 -2.726 ----- 0.145 RESID 17 (P): ----- 0.182 -1.956 -2.719 -2.309 ----- RESID 18 (S): 3.781 0.221 -2.164 -3.455 -1.011 0.462 RESID 19 (S): 5.876 -0.143 -1.558 -1.272 -2.271 0.919 RESID 20 (V): -3.418 -0.340 -3.320 -1.682 -2.737 -0.375 RESID 21 (E): -0.224 -0.314 -2.179 -2.309 -3.236 0.363 RESID 22 (D): -0.370 -0.203 -2.325 -2.975 -3.372 -0.065 RESID 23 (I): -0.293 -0.497 -2.535 -1.810 -3.639 0.187 RESID 24 (K): 0.327 -0.862 -3.488 -2.188 -2.128 -0.128 RESID 25 (A): -2.659 -0.085 -1.438 -2.868 -3.610 -0.465 RESID 26 (K): 1.239 -0.033 -1.339 -2.145 -2.360 -0.554 RESID 27 (M): 1.140 0.201 -2.516 -1.853 -1.915 0.190 RESID 28 (Q): 1.400 0.002 -2.831 -1.809 -1.909 0.832 RESID 29 (A): -1.602 0.126 -2.397 -3.048 -3.355 -0.193 RESID 30 (S): -2.439 0.049 ----- -2.847 -3.199 -0.198 RESID 31 (I): -0.701 0.186 -3.740 -3.914 -3.029 -0.432 RESID 32 (E): 2.858 -0.083 -3.276 -2.449 -2.814 -0.040 RESID 33 (K): -0.479 -0.007 -4.279 -3.532 -3.832 -0.502 RESID 34 (G): -0.718 ----- -2.561 -3.171 ----- -0.309 RESID 35 (G): 0.442 ----- -3.943 -2.833 ----- 0.679 RESID 36 (S): -1.062 0.470 -2.584 -4.936 -1.177 -0.157 RESID 37 (L): 3.660 0.455 -1.851 -1.809 -0.937 0.201 RESID 38 (P): ----- -0.198 -3.223 -1.481 -2.538 ----- RESID 39 (K): 4.027 0.394 -3.490 -4.725 -0.237 0.501 RESID 40 (V): -2.093 -0.161 -2.571 -2.092 -2.607 -0.785 RESID 41 (E): 3.036 1.028 -2.784 -2.014 -1.244 0.021 RESID 42 (A): -3.896 -0.322 -1.954 -1.905 -2.549 0.315 RESID 43 (K): -5.961 0.001 -2.416 -3.394 -1.958 -1.228 RESID 44 (F): 1.651 -0.379 -4.035 -1.598 -2.677 0.266 RESID 45 (I): 0.105 -0.093 -2.844 -2.305 -2.528 -0.031 RESID 46 (N): -2.712 -0.081 -3.218 -2.654 -2.744 -0.951 RESID 47 (Y): -0.361 0.078 -3.365 -3.336 -2.578 -0.398 RESID 48 (V): -1.961 0.128 -1.409 -2.983 -2.947 -0.037 RESID 49 (K): 0.809 0.100 -2.887 -2.468 -2.424 -0.222 RESID 50 (N): -0.327 -0.253 -2.876 -2.428 -2.932 -0.282 RESID 51 (C): -0.529 ----- -1.414 -1.431 -4.708 0.582 RESID 52 (F): -3.559 0.104 -2.156 -2.816 -3.972 -0.477 RESID 53 (R): -3.922 ----- -3.736 -2.862 -3.958 -0.854 RESID 54 (M): -2.279 0.101 -5.438 -3.139 -0.435 -1.507 RESID 55 (T): 2.436 0.369 -2.604 -5.710 -0.457 0.121 RESID 56 (D): 0.229 -0.418 -2.947 -1.663 -3.191 -0.466 RESID 57 (Q): 1.805 -0.208 -2.236 -2.862 -3.178 -0.120 RESID 58 (E): 2.100 -0.125 -2.290 -2.157 -2.610 -0.733 RESID 59 (A): 1.072 -0.136 -2.166 -2.519 -2.755 0.253 RESID 60 (I): -2.809 -0.164 -3.182 -1.681 -3.271 -0.209 RESID 61 (Q): 0.297 -0.048 -2.074 -2.455 -2.877 -0.636 RESID 62 (D): -0.373 -0.095 -1.538 -2.217 -2.939 0.211 RESID 63 (L): 0.057 -0.100 -3.146 -2.491 -2.631 -0.241 RESID 64 (W): 0.890 0.100 -4.549 -4.282 -3.104 0.308 RESID 65 (Q): -1.237 -0.591 -2.080 -3.655 -3.498 -0.117 RESID 66 (W): -1.861 -0.298 -3.630 -1.773 -5.107 -0.417 RESID 67 (R): 1.531 0.161 -1.006 -2.034 -4.202 0.088 RESID 68 (K): -0.498 -0.506 -3.799 -2.074 -3.548 -0.007 RESID 69 (S): 1.739 -0.037 -3.826 -2.998 -2.272 -0.398 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 64 Average Difference: -0.280 +/- 2.544 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 65 Average Difference: 0.072 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 2.946 ppm Count: 65 Average Difference: 2.810 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 2.909 ppm Count: 68 Average Difference: 2.751 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 64 Average Difference: 2.694 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 64 Average Difference: 0.104 +/- 0.483 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 119.937 2.463 RESID 2 (E): HA 4.130 4.130 3.832 0.298 RESID 2 (E): C 173.800 173.800 175.703 -1.903 RESID 2 (E): CA 54.100 54.100 57.000 -2.900 RESID 2 (E): CB 27.300 27.300 29.343 -2.042 RESID 2 (E): H 8.490 8.490 8.433 0.057 RESID 3 (S): N 116.300 116.300 114.347 1.953 RESID 3 (S): HA 4.240 4.240 4.570 -0.330 RESID 3 (S): C 171.500 171.500 174.280 -2.780 RESID 3 (S): CA 55.800 55.800 58.864 -3.064 RESID 3 (S): CB 60.900 60.900 63.794 -2.894 RESID 3 (S): H 8.210 8.210 7.711 0.499 RESID 4 (F): N 121.700 121.700 119.869 1.831 RESID 4 (F): HA 4.480 4.480 4.233 0.247 RESID 4 (F): C 172.800 172.800 176.260 -3.460 RESID 4 (F): CA 55.000 55.000 58.606 -3.606 RESID 4 (F): CB 36.500 36.500 39.057 -2.557 RESID 4 (F): H 8.040 8.040 7.788 0.252 RESID 5 (K): N 122.600 122.600 121.392 1.208 RESID 5 (K): HA 4.120 4.120 4.228 -0.108 RESID 5 (K): C 173.400 173.400 176.525 -3.125 RESID 5 (K): CA 53.400 53.400 57.666 -4.266 RESID 5 (K): CB 30.100 30.100 32.666 -2.566 RESID 5 (K): H 7.990 7.990 8.569 -0.579 RESID 6 (K): N 122.800 122.800 121.152 1.648 RESID 6 (K): C 173.700 173.700 175.047 -1.347 RESID 6 (K): CA 53.700 53.700 57.058 -3.358 RESID 6 (K): H 8.160 8.160 8.087 0.073 RESID 7 (Q): N 120.800 120.800 119.550 1.250 RESID 7 (Q): HA 4.530 4.530 4.727 -0.197 RESID 7 (Q): C 173.600 173.600 173.929 -0.329 RESID 7 (Q): CA 53.700 53.700 54.994 -1.294 RESID 7 (Q): CB 27.300 27.300 31.182 -3.882 RESID 7 (Q): H 8.240 8.240 8.775 -0.535 RESID 8 (E): N 121.400 121.400 121.557 -0.157 RESID 8 (E): HA 4.200 4.200 4.605 -0.405 RESID 8 (E): C 173.100 173.100 174.928 -1.828 RESID 8 (E): CA 52.900 52.900 56.181 -3.281 RESID 8 (E): CB 27.600 27.600 31.872 -4.272 RESID 8 (E): H 8.270 8.270 8.769 -0.499 RESID 9 (K): N 123.000 123.000 122.156 0.844 RESID 9 (K): HA 4.240 4.240 4.584 -0.344 RESID 9 (K): C 173.700 173.700 176.843 -3.143 RESID 9 (K): CA 53.500 53.500 55.867 -2.366 RESID 9 (K): CB 30.100 30.100 33.374 -3.274 RESID 9 (K): H 8.390 8.390 8.474 -0.084 RESID 10 (T): N 117.900 117.900 111.621 6.279 RESID 10 (T): HA 4.450 4.450 4.068 0.382 RESID 10 (T): C 170.000 170.000 173.534 -3.534 RESID 10 (T): CA 57.000 57.000 61.453 -4.453 RESID 10 (T): CB 66.800 66.800 68.193 -1.393 RESID 10 (T): H 8.140 8.140 8.524 -0.384 RESID 11 (P): HA 4.310 4.310 4.350 -0.040 RESID 11 (P): C 173.800 173.800 177.750 -3.950 RESID 11 (P): CA 60.400 60.400 63.264 -2.864 RESID 11 (P): CB 29.300 29.300 32.217 -2.917 RESID 12 (K): N 121.700 121.700 123.564 -1.864 RESID 12 (K): HA 4.210 4.210 4.589 -0.379 RESID 12 (K): CA 53.500 53.500 56.301 -2.801 RESID 12 (K): CB 30.200 30.200 31.025 -0.825 RESID 12 (K): H 8.380 8.380 8.541 -0.161 RESID 13 (T): N 115.600 115.600 118.410 -2.810 RESID 13 (T): HA 4.360 4.360 4.667 -0.307 RESID 13 (T): C 169.800 169.800 172.916 -3.116 RESID 13 (T): CA 55.800 55.800 60.091 -4.291 RESID 13 (T): CB 67.800 67.800 68.820 -1.020 RESID 13 (T): H 7.940 7.940 7.644 0.296 RESID 14 (P): HA 4.390 4.390 4.575 -0.185 RESID 14 (P): C 174.000 174.000 176.642 -2.642 RESID 14 (P): CA 60.300 60.300 63.133 -2.833 RESID 14 (P): CB 29.200 29.200 32.494 -3.294 RESID 15 (K): N 121.700 121.700 122.208 -0.508 RESID 15 (K): HA 4.210 4.210 4.426 -0.216 RESID 15 (K): CA 53.500 53.500 56.219 -2.719 RESID 15 (K): CB 30.300 30.300 33.257 -2.957 RESID 15 (K): H 8.360 8.360 8.517 -0.157 RESID 16 (G): N 110.100 110.100 110.101 -0.001 RESID 16 (G): C 168.900 168.900 172.562 -3.662 RESID 16 (G): CA 41.700 41.700 44.408 -2.708 RESID 16 (G): H 8.220 8.220 7.819 0.401 RESID 17 (P): HA 4.380 4.380 4.458 -0.078 RESID 17 (P): C 174.600 174.600 175.802 -1.202 RESID 17 (P): CA 60.500 60.500 62.648 -2.148 RESID 17 (P): CB 29.400 29.400 32.820 -3.420 RESID 18 (S): N 116.500 116.500 112.651 3.849 RESID 18 (S): HA 4.420 4.420 4.514 -0.094 RESID 18 (S): C 171.300 171.300 172.747 -1.447 RESID 18 (S): CA 55.900 55.900 58.175 -2.275 RESID 18 (S): CB 61.400 61.400 63.104 -1.704 RESID 18 (S): H 8.520 8.520 8.189 0.331 RESID 19 (S): N 117.700 117.700 114.727 2.973 RESID 19 (S): HA 4.370 4.370 4.148 0.222 RESID 19 (S): C 172.600 172.600 174.029 -1.429 RESID 19 (S): CA 55.500 55.500 56.111 -0.611 RESID 19 (S): CB 61.400 61.400 63.397 -1.997 RESID 19 (S): H 8.490 8.490 7.218 1.272 RESID 20 (V): N 120.500 120.500 122.536 -2.036 RESID 20 (V): HA 3.490 3.490 3.576 -0.086 RESID 20 (V): C 174.300 174.300 177.002 -2.702 RESID 20 (V): CA 63.500 63.500 65.782 -2.282 RESID 20 (V): CB 28.900 28.900 31.273 -2.373 RESID 20 (V): H 8.310 8.310 8.400 -0.090 RESID 21 (E): N 118.700 118.700 118.250 0.450 RESID 21 (E): HA 3.630 3.630 3.922 -0.292 RESID 21 (E): C 176.300 176.300 178.610 -2.310 RESID 21 (E): CA 56.900 56.900 58.844 -1.944 RESID 21 (E): CB 25.900 25.900 28.499 -2.599 RESID 21 (E): H 8.110 8.110 8.574 -0.464 RESID 22 (D): N 120.400 120.400 120.470 -0.070 RESID 22 (D): HA 4.260 4.260 4.450 -0.190 RESID 22 (D): C 175.600 175.600 178.070 -2.470 RESID 22 (D): CA 54.200 54.200 56.763 -2.562 RESID 22 (D): CB 37.900 37.900 40.760 -2.860 RESID 22 (D): H 7.810 7.810 7.999 -0.189 RESID 23 (I): N 120.900 120.900 120.840 0.060 RESID 23 (I): HA 3.100 3.100 3.498 -0.398 RESID 23 (I): C 175.100 175.100 178.097 -2.997 RESID 23 (I): CA 62.300 62.300 65.882 -3.582 RESID 23 (I): CB 34.300 34.300 38.001 -3.701 RESID 23 (I): H 7.670 7.670 7.366 0.304 RESID 24 (K): N 120.000 120.000 119.070 0.930 RESID 24 (K): HA 3.090 3.090 4.074 -0.984 RESID 24 (K): C 175.400 175.400 179.042 -3.642 RESID 24 (K): CA 57.400 57.400 59.964 -2.564 RESID 24 (K): CB 29.600 29.600 32.185 -2.585 RESID 24 (K): H 8.060 8.060 8.043 0.017 RESID 25 (A): N 119.000 119.000 122.537 -3.537 RESID 25 (A): HA 4.030 4.030 4.115 -0.085 RESID 25 (A): C 178.700 178.700 179.640 -0.940 RESID 25 (A): CA 52.300 52.300 55.242 -2.942 RESID 25 (A): CB 14.700 14.700 18.226 -3.526 RESID 25 (A): H 7.410 7.410 7.897 -0.487 RESID 26 (K): N 120.100 120.100 118.382 1.718 RESID 26 (K): HA 4.050 4.050 4.005 0.045 RESID 26 (K): C 177.600 177.600 179.124 -1.524 RESID 26 (K): CA 56.600 56.600 59.702 -3.102 RESID 26 (K): CB 29.600 29.600 32.389 -2.789 RESID 26 (K): H 7.760 7.760 8.341 -0.581 RESID 27 (M): N 120.900 120.900 119.606 1.294 RESID 27 (M): HA 4.220 4.220 4.268 -0.048 RESID 27 (M): C 175.900 175.900 178.462 -2.562 RESID 27 (M): CA 58.000 58.000 59.769 -1.769 RESID 27 (M): CB 30.600 30.600 32.871 -2.272 RESID 27 (M): H 8.620 8.620 8.369 0.251 RESID 28 (Q): N 119.700 119.700 118.284 1.416 RESID 28 (Q): HA 4.040 4.040 4.062 -0.022 RESID 28 (Q): C 175.500 175.500 178.494 -2.994 RESID 28 (Q): CA 56.700 56.700 58.413 -1.713 RESID 28 (Q): CB 25.700 25.700 27.642 -1.942 RESID 28 (Q): H 8.970 8.970 8.123 0.847 RESID 29 (A): N 120.900 120.900 122.616 -1.716 RESID 29 (A): HA 4.160 4.160 4.016 0.144 RESID 29 (A): C 177.500 177.500 179.976 -2.476 RESID 29 (A): CA 52.100 52.100 55.150 -3.050 RESID 29 (A): CB 14.800 14.800 18.215 -3.416 RESID 29 (A): H 7.940 7.940 8.532 -0.592 RESID 30 (S): N 112.900 112.900 115.678 -2.778 RESID 30 (S): HA 4.180 4.180 4.194 -0.014 RESID 30 (S): CA 58.900 58.900 62.768 -3.868 RESID 30 (S): CB 60.000 60.000 63.099 -3.099 RESID 30 (S): H 7.780 7.780 7.966 -0.186 RESID 31 (I): N 122.000 122.000 121.116 0.884 RESID 31 (I): HA 3.850 3.850 3.802 0.048 RESID 31 (I): C 173.900 173.900 177.510 -3.610 RESID 31 (I): CA 61.500 61.500 64.756 -3.256 RESID 31 (I): CB 34.900 34.900 38.094 -3.194 RESID 31 (I): H 7.940 7.940 8.261 -0.321 RESID 32 (E): N 121.800 121.800 117.829 3.971 RESID 32 (E): HA 4.030 4.030 4.299 -0.269 RESID 32 (E): C 175.200 175.200 177.979 -2.779 RESID 32 (E): CA 56.300 56.300 58.188 -1.888 RESID 32 (E): CB 26.500 26.500 30.195 -3.695 RESID 32 (E): H 8.140 8.140 8.075 0.065 RESID 33 (K): N 116.200 116.200 116.713 -0.513 RESID 33 (K): HA 4.380 4.380 4.431 -0.051 RESID 33 (K): C 173.800 173.800 176.453 -2.653 RESID 33 (K): CA 52.900 52.900 56.555 -3.655 RESID 33 (K): CB 29.500 29.500 33.922 -4.422 RESID 33 (K): H 7.350 7.350 8.163 -0.813 RESID 34 (G): N 107.400 107.400 107.960 -0.560 RESID 34 (G): C 172.400 172.400 173.640 -1.240 RESID 34 (G): CA 42.600 42.600 44.740 -2.140 RESID 34 (G): H 7.830 7.830 7.689 0.141 RESID 35 (G): N 109.200 109.200 110.636 -1.436 RESID 35 (G): C 169.500 169.500 172.802 -3.302 RESID 35 (G): CA 41.600 41.600 45.589 -3.989 RESID 35 (G): H 8.330 8.330 7.890 0.440 RESID 36 (S): N 112.700 112.700 119.622 -6.922 RESID 36 (S): HA 4.610 4.610 4.613 -0.003 RESID 36 (S): C 171.000 171.000 174.265 -3.265 RESID 36 (S): CA 54.000 54.000 58.200 -4.200 RESID 36 (S): CB 62.300 62.300 64.116 -1.816 RESID 36 (S): H 8.150 8.150 8.278 -0.128 RESID 37 (L): N 122.700 122.700 124.663 -1.963 RESID 37 (L): HA 4.160 4.160 4.495 -0.335 RESID 37 (L): C 173.600 173.600 175.634 -2.034 RESID 37 (L): CA 53.400 53.400 52.057 1.343 RESID 37 (L): CB 40.500 40.500 43.079 -2.579 RESID 37 (L): H 8.380 8.380 8.118 0.262 RESID 38 (P): HA 4.270 4.270 4.676 -0.406 RESID 38 (P): C 174.400 174.400 176.110 -1.710 RESID 38 (P): CA 61.400 61.400 62.509 -1.109 RESID 38 (P): CB 29.800 29.800 32.892 -3.092 RESID 39 (K): N 122.300 122.300 119.443 2.857 RESID 39 (K): HA 4.380 4.380 4.341 0.039 RESID 39 (K): C 172.300 172.300 176.932 -4.632 RESID 39 (K): CA 53.700 53.700 56.373 -2.673 RESID 39 (K): CB 31.300 31.300 32.675 -1.375 RESID 39 (K): H 8.920 8.920 8.267 0.653 RESID 40 (V): N 118.500 118.500 123.203 -4.703 RESID 40 (V): HA 4.280 4.280 4.118 0.162 RESID 40 (V): C 173.600 173.600 177.090 -3.490 RESID 40 (V): CA 58.100 58.100 61.630 -3.530 RESID 40 (V): CB 31.400 31.400 33.198 -1.798 RESID 40 (V): H 7.000 7.000 7.723 -0.723 RESID 41 (E): N 131.800 131.800 129.067 2.733 RESID 41 (E): HA 3.950 3.950 4.315 -0.365 RESID 41 (E): C 174.700 174.700 178.228 -3.528 RESID 41 (E): CA 57.700 57.700 60.121 -2.421 RESID 41 (E): CB 27.100 27.100 29.905 -2.805 RESID 41 (E): H 8.820 8.820 9.208 -0.388 RESID 42 (A): N 117.700 117.700 121.735 -4.035 RESID 42 (A): HA 3.790 3.790 4.188 -0.398 RESID 42 (A): C 178.000 178.000 179.911 -1.911 RESID 42 (A): CA 52.900 52.900 55.136 -2.236 RESID 42 (A): CB 15.400 15.400 18.239 -2.839 RESID 42 (A): H 8.630 8.630 8.482 0.148 RESID 43 (K): N 113.500 113.500 119.362 -5.862 RESID 43 (K): HA 4.090 4.090 4.110 -0.020 RESID 43 (K): C 176.600 176.600 179.134 -2.534 RESID 43 (K): CA 55.200 55.200 59.202 -4.002 RESID 43 (K): CB 30.000 30.000 32.310 -2.311 RESID 43 (K): H 6.530 6.530 7.894 -1.364 RESID 44 (F): N 123.600 123.600 121.888 1.712 RESID 44 (F): HA 3.940 3.940 4.373 -0.433 RESID 44 (F): C 173.300 173.300 177.158 -3.858 RESID 44 (F): CA 60.300 60.300 61.580 -1.280 RESID 44 (F): CB 36.700 36.700 39.303 -2.603 RESID 44 (F): H 8.610 8.610 8.415 0.195 RESID 45 (I): N 119.600 119.600 119.924 -0.324 RESID 45 (I): HA 3.370 3.370 3.435 -0.065 RESID 45 (I): C 174.700 174.700 177.420 -2.720 RESID 45 (I): CA 63.500 63.500 65.883 -2.383 RESID 45 (I): CB 35.000 35.000 37.562 -2.562 RESID 45 (I): H 8.690 8.690 8.745 -0.055 RESID 46 (N): N 115.900 115.900 118.605 -2.705 RESID 46 (N): HA 4.250 4.250 4.297 -0.047 RESID 46 (N): C 173.800 173.800 177.303 -3.503 RESID 46 (N): CA 53.800 53.800 56.484 -2.684 RESID 46 (N): CB 35.600 35.600 38.403 -2.803 RESID 46 (N): H 7.320 7.320 8.239 -0.919 RESID 47 (Y): N 120.900 120.900 120.623 0.277 RESID 47 (Y): HA 4.290 4.290 4.175 0.115 RESID 47 (Y): C 174.400 174.400 177.596 -3.196 RESID 47 (Y): CA 58.200 58.200 61.387 -3.187 RESID 47 (Y): CB 35.800 35.800 38.685 -2.885 RESID 47 (Y): H 7.840 7.840 8.114 -0.274 RESID 48 (V): N 117.800 117.800 119.972 -2.172 RESID 48 (V): HA 3.470 3.470 3.148 0.322 RESID 48 (V): C 176.300 176.300 177.785 -1.485 RESID 48 (V): CA 63.800 63.800 66.643 -2.843 RESID 48 (V): CB 28.400 28.400 31.422 -3.022 RESID 48 (V): H 8.260 8.260 8.350 -0.090 RESID 49 (K): N 119.700 119.700 118.164 1.536 RESID 49 (K): HA 3.950 3.950 4.140 -0.190 RESID 49 (K): C 176.400 176.400 178.593 -2.193 RESID 49 (K): CA 57.600 57.600 58.444 -0.844 RESID 49 (K): CB 29.900 29.900 31.684 -1.784 RESID 49 (K): H 8.070 8.070 8.292 -0.222 RESID 50 (N): N 115.600 115.600 117.160 -1.560 RESID 50 (N): HA 4.350 4.350 4.444 -0.094 RESID 50 (N): C 174.100 174.100 177.367 -3.267 RESID 50 (N): CA 53.000 53.000 55.476 -2.476 RESID 50 (N): CB 36.300 36.300 38.447 -2.147 RESID 50 (N): H 8.080 8.080 7.763 0.317 RESID 51 (C): N 115.800 115.800 117.572 -1.772 RESID 51 (C): C 172.800 172.800 174.198 -1.398 RESID 51 (C): CA 58.800 58.800 62.428 -3.628 RESID 51 (C): CB 24.200 24.200 28.424 -4.224 RESID 51 (C): H 8.480 8.480 7.629 0.851 RESID 52 (F): N 112.700 112.700 116.031 -3.331 RESID 52 (F): HA 4.620 4.620 4.619 0.001 RESID 52 (F): C 171.900 171.900 174.191 -2.291 RESID 52 (F): CA 54.600 54.600 57.338 -2.738 RESID 52 (F): CB 36.900 36.900 42.086 -5.186 RESID 52 (F): H 7.230 7.230 8.001 -0.771 RESID 53 (R): N 114.500 114.500 126.218 -11.718 RESID 53 (R): C 172.000 172.000 176.416 -4.416 RESID 53 (R): CA 53.900 53.900 56.063 -2.163 RESID 53 (R): CB 23.500 23.500 28.546 -5.046 RESID 53 (R): H 7.200 7.200 8.013 -0.813 RESID 54 (M): N 116.800 116.800 121.507 -4.707 RESID 54 (M): HA 4.430 4.430 4.461 -0.031 RESID 54 (M): C 172.600 172.600 177.034 -4.434 RESID 54 (M): CA 52.800 52.800 56.386 -3.586 RESID 54 (M): CB 31.500 31.500 32.734 -1.234 RESID 54 (M): H 6.770 6.770 8.492 -1.722 RESID 55 (T): N 110.800 110.800 112.272 -1.472 RESID 55 (T): HA 4.280 4.280 3.840 0.440 RESID 55 (T): C 171.800 171.800 174.464 -2.664 RESID 55 (T): CA 58.400 58.400 65.041 -6.641 RESID 55 (T): CB 67.400 67.400 67.831 -0.431 RESID 55 (T): H 8.480 8.480 8.346 0.134 RESID 56 (D): N 123.800 123.800 122.917 0.883 RESID 56 (D): HA 4.480 4.480 4.874 -0.394 RESID 56 (D): C 173.200 173.200 176.429 -3.229 RESID 56 (D): CA 51.600 51.600 54.038 -2.438 RESID 56 (D): CB 39.100 39.100 41.741 -2.641 RESID 56 (D): H 7.450 7.450 8.194 -0.744 RESID 57 (Q): N 126.600 126.600 125.003 1.597 RESID 57 (Q): HA 3.800 3.800 3.930 -0.130 RESID 57 (Q): C 175.400 175.400 177.496 -2.096 RESID 57 (Q): CA 56.600 56.600 59.269 -2.669 RESID 57 (Q): CB 25.600 25.600 28.482 -2.882 RESID 57 (Q): H 8.880 8.880 8.972 -0.092 RESID 58 (E): N 119.400 119.400 117.435 1.965 RESID 58 (E): HA 3.980 3.980 4.076 -0.096 RESID 58 (E): C 175.900 175.900 178.417 -2.517 RESID 58 (E): CA 56.900 56.900 58.966 -2.066 RESID 58 (E): CB 26.300 26.300 28.899 -2.599 RESID 58 (E): H 8.220 8.220 8.956 -0.736 RESID 59 (A): N 123.300 123.300 122.430 0.870 RESID 59 (A): HA 4.100 4.100 4.205 -0.105 RESID 59 (A): C 177.400 177.400 179.665 -2.265 RESID 59 (A): CA 51.900 51.900 54.565 -2.665 RESID 59 (A): CB 15.900 15.900 18.467 -2.567 RESID 59 (A): H 7.710 7.710 7.620 0.090 RESID 60 (I): N 117.300 117.300 119.906 -2.606 RESID 60 (I): HA 3.500 3.500 3.652 -0.152 RESID 60 (I): C 175.100 175.100 178.295 -3.195 RESID 60 (I): CA 63.800 63.800 65.517 -1.717 RESID 60 (I): CB 34.800 34.800 38.066 -3.266 RESID 60 (I): H 8.130 8.130 8.385 -0.255 RESID 61 (Q): N 118.800 118.800 118.399 0.401 RESID 61 (Q): HA 4.180 4.180 4.127 0.053 RESID 61 (Q): C 175.900 175.900 178.136 -2.236 RESID 61 (Q): CA 56.300 56.300 58.713 -2.413 RESID 61 (Q): CB 25.000 25.000 27.883 -2.883 RESID 61 (Q): H 8.000 8.000 8.542 -0.542 RESID 62 (D): N 121.000 121.000 121.490 -0.490 RESID 62 (D): HA 4.390 4.390 4.522 -0.132 RESID 62 (D): C 177.200 177.200 178.617 -1.417 RESID 62 (D): CA 55.000 55.000 57.186 -2.186 RESID 62 (D): CB 37.900 37.900 41.115 -3.215 RESID 62 (D): H 8.020 8.020 7.899 0.121 RESID 63 (L): N 120.700 120.700 121.284 -0.584 RESID 63 (L): HA 4.200 4.200 4.233 -0.033 RESID 63 (L): C 175.600 175.600 178.479 -2.879 RESID 63 (L): CA 55.400 55.400 58.169 -2.769 RESID 63 (L): CB 39.400 39.400 41.567 -2.167 RESID 63 (L): H 8.220 8.220 8.440 -0.220 RESID 64 (W): N 122.400 122.400 121.011 1.389 RESID 64 (W): HA 4.030 4.030 4.231 -0.201 RESID 64 (W): C 173.500 173.500 178.190 -4.690 RESID 64 (W): CA 56.200 56.200 61.913 -5.713 RESID 64 (W): CB 26.800 26.800 29.632 -2.832 RESID 64 (W): H 8.890 8.890 8.601 0.289 RESID 65 (Q): N 116.700 116.700 117.027 -0.327 RESID 65 (Q): HA 3.290 3.290 4.102 -0.812 RESID 65 (Q): C 176.200 176.200 178.499 -2.299 RESID 65 (Q): CA 55.900 55.900 58.299 -2.399 RESID 65 (Q): CB 24.700 24.700 27.820 -3.120 RESID 65 (Q): H 8.310 8.310 8.229 0.081 RESID 66 (W): N 119.500 119.500 121.921 -2.421 RESID 66 (W): HA 4.010 4.010 4.347 -0.337 RESID 66 (W): C 175.100 175.100 178.730 -3.630 RESID 66 (W): CA 58.100 58.100 60.068 -1.968 RESID 66 (W): CB 24.600 24.600 29.806 -5.207 RESID 66 (W): H 7.750 7.750 8.177 -0.427 RESID 67 (R): N 122.300 122.300 119.399 2.901 RESID 67 (R): HA 4.050 4.050 3.967 0.083 RESID 67 (R): C 177.800 177.800 178.231 -0.431 RESID 67 (R): CA 56.500 56.500 58.780 -2.280 RESID 67 (R): CB 25.300 25.300 29.638 -4.338 RESID 67 (R): H 8.640 8.640 8.271 0.369 RESID 68 (K): N 118.400 118.400 119.992 -1.592 RESID 68 (K): HA 3.390 3.390 4.018 -0.628 RESID 68 (K): C 173.800 173.800 176.787 -2.987 RESID 68 (K): CA 55.500 55.500 56.847 -1.347 RESID 68 (K): CB 28.000 28.000 31.400 -3.400 RESID 68 (K): H 7.860 7.860 7.952 -0.092 RESID 69 (S): N 114.500 114.500 112.525 1.975 RESID 69 (S): HA 4.200 4.200 4.360 -0.160 RESID 69 (S): C 170.300 170.300 173.476 -3.176 RESID 69 (S): CA 55.700 55.700 57.930 -2.230 RESID 69 (S): CB 61.500 61.500 64.091 -2.591 RESID 69 (S): H 7.060 7.060 7.445 -0.385 N HA C CA CB H RESID 3 (S): 1.953 -0.330 -2.780 -3.064 -2.894 0.499 RESID 4 (F): 1.831 0.247 -3.460 -3.606 -2.557 0.252 RESID 5 (K): 1.208 -0.108 -3.125 -4.266 -2.566 -0.579 RESID 6 (K): 1.648 ----- -1.347 -3.358 ----- 0.073 RESID 7 (Q): 1.250 -0.197 -0.329 -1.294 -3.882 -0.535 RESID 8 (E): -0.157 -0.405 -1.828 -3.281 -4.272 -0.499 RESID 9 (K): 0.844 -0.344 -3.143 -2.366 -3.274 -0.084 RESID 10 (T): 6.279 0.382 -3.534 -4.453 -1.393 -0.384 RESID 11 (P): ----- -0.040 -3.950 -2.864 -2.917 ----- RESID 12 (K): -1.864 -0.379 ----- -2.801 -0.825 -0.161 RESID 13 (T): -2.810 -0.307 -3.116 -4.291 -1.020 0.296 RESID 14 (P): ----- -0.185 -2.642 -2.833 -3.294 ----- RESID 15 (K): -0.508 -0.216 ----- -2.719 -2.957 -0.157 RESID 16 (G): -0.001 ----- -3.662 -2.708 ----- 0.401 RESID 17 (P): ----- -0.078 -1.202 -2.148 -3.420 ----- RESID 18 (S): 3.849 -0.094 -1.447 -2.275 -1.704 0.331 RESID 19 (S): 2.973 0.222 -1.429 -0.611 -1.997 1.272 RESID 20 (V): -2.036 -0.086 -2.702 -2.282 -2.373 -0.090 RESID 21 (E): 0.450 -0.292 -2.310 -1.944 -2.599 -0.464 RESID 22 (D): -0.070 -0.190 -2.470 -2.562 -2.860 -0.189 RESID 23 (I): 0.060 -0.398 -2.997 -3.582 -3.701 0.304 RESID 24 (K): 0.930 -0.984 -3.642 -2.564 -2.585 0.017 RESID 25 (A): -3.537 -0.085 -0.940 -2.942 -3.526 -0.487 RESID 26 (K): 1.718 0.045 -1.524 -3.102 -2.789 -0.581 RESID 27 (M): 1.294 -0.048 -2.562 -1.769 -2.272 0.251 RESID 28 (Q): 1.416 -0.022 -2.994 -1.713 -1.942 0.847 RESID 29 (A): -1.716 0.144 -2.476 -3.050 -3.416 -0.592 RESID 30 (S): -2.778 -0.014 ----- -3.868 -3.099 -0.186 RESID 31 (I): 0.884 0.048 -3.610 -3.256 -3.194 -0.321 RESID 32 (E): 3.971 -0.269 -2.779 -1.888 -3.695 0.065 RESID 33 (K): -0.513 -0.051 -2.653 -3.655 -4.422 -0.813 RESID 34 (G): -0.560 ----- -1.240 -2.140 ----- 0.141 RESID 35 (G): -1.436 ----- -3.302 -3.989 ----- 0.440 RESID 36 (S): -6.922 -0.003 -3.265 -4.200 -1.816 -0.128 RESID 37 (L): -1.963 -0.335 -2.034 1.343 -2.579 0.262 RESID 38 (P): ----- -0.406 -1.710 -1.109 -3.092 ----- RESID 39 (K): 2.857 0.039 -4.632 -2.673 -1.375 0.653 RESID 40 (V): -4.703 0.162 -3.490 -3.530 -1.798 -0.723 RESID 41 (E): 2.733 -0.365 -3.528 -2.421 -2.805 -0.388 RESID 42 (A): -4.035 -0.398 -1.911 -2.236 -2.839 0.148 RESID 43 (K): -5.862 -0.020 -2.534 -4.002 -2.311 -1.364 RESID 44 (F): 1.712 -0.433 -3.858 -1.280 -2.603 0.195 RESID 45 (I): -0.324 -0.065 -2.720 -2.383 -2.562 -0.055 RESID 46 (N): -2.705 -0.047 -3.503 -2.684 -2.803 -0.919 RESID 47 (Y): 0.277 0.115 -3.196 -3.187 -2.885 -0.274 RESID 48 (V): -2.172 0.322 -1.485 -2.843 -3.022 -0.090 RESID 49 (K): 1.536 -0.190 -2.193 -0.844 -1.784 -0.222 RESID 50 (N): -1.560 -0.094 -3.267 -2.476 -2.147 0.317 RESID 51 (C): -1.772 ----- -1.398 -3.628 -4.224 0.851 RESID 52 (F): -3.331 0.001 -2.291 -2.738 -5.186 -0.771 RESID 53 (R): -11.718 ----- -4.416 -2.163 -5.046 -0.813 RESID 54 (M): -4.707 -0.031 -4.434 -3.586 -1.234 -1.722 RESID 55 (T): -1.472 0.440 -2.664 -6.641 -0.431 0.134 RESID 56 (D): 0.883 -0.394 -3.229 -2.438 -2.641 -0.744 RESID 57 (Q): 1.597 -0.130 -2.096 -2.669 -2.882 -0.092 RESID 58 (E): 1.965 -0.096 -2.517 -2.066 -2.599 -0.736 RESID 59 (A): 0.870 -0.105 -2.265 -2.665 -2.567 0.090 RESID 60 (I): -2.606 -0.152 -3.195 -1.717 -3.266 -0.255 RESID 61 (Q): 0.401 0.053 -2.236 -2.413 -2.883 -0.542 RESID 62 (D): -0.490 -0.132 -1.417 -2.186 -3.215 0.121 RESID 63 (L): -0.584 -0.033 -2.879 -2.769 -2.167 -0.220 RESID 64 (W): 1.389 -0.201 -4.690 -5.713 -2.832 0.289 RESID 65 (Q): -0.327 -0.812 -2.299 -2.399 -3.120 0.081 RESID 66 (W): -2.421 -0.337 -3.630 -1.968 -5.207 -0.427 RESID 67 (R): 2.901 0.083 -0.431 -2.280 -4.338 0.369 RESID 68 (K): -1.592 -0.628 -2.987 -1.347 -3.400 -0.092 RESID 69 (S): 1.975 -0.160 -3.176 -2.230 -2.591 -0.385 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 64 Average Difference: 0.361 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 65 Average Difference: 0.146 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 2.827 ppm Count: 65 Average Difference: 2.657 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 2.936 ppm Count: 68 Average Difference: 2.710 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 2.968 ppm Count: 64 Average Difference: 2.808 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 64 Average Difference: 0.130 +/- 0.513 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 122.307 0.093 RESID 2 (E): HA 4.130 4.130 4.083 0.047 RESID 2 (E): C 173.800 173.800 176.322 -2.522 RESID 2 (E): CA 54.100 54.100 57.362 -3.262 RESID 2 (E): CB 27.300 27.300 29.849 -2.549 RESID 2 (E): H 8.490 8.490 8.602 -0.112 RESID 3 (S): N 116.300 116.300 114.317 1.983 RESID 3 (S): HA 4.240 4.240 4.326 -0.086 RESID 3 (S): C 171.500 171.500 173.818 -2.318 RESID 3 (S): CA 55.800 55.800 59.049 -3.249 RESID 3 (S): CB 60.900 60.900 63.181 -2.281 RESID 3 (S): H 8.210 8.210 8.023 0.187 RESID 4 (F): N 121.700 121.700 117.214 4.486 RESID 4 (F): HA 4.480 4.480 4.943 -0.463 RESID 4 (F): C 172.800 172.800 174.742 -1.942 RESID 4 (F): CA 55.000 55.000 56.523 -1.523 RESID 4 (F): CB 36.500 36.500 40.824 -4.324 RESID 4 (F): H 8.040 8.040 6.692 1.348 RESID 5 (K): N 122.600 122.600 120.906 1.694 RESID 5 (K): HA 4.120 4.120 4.413 -0.293 RESID 5 (K): C 173.400 173.400 176.326 -2.926 RESID 5 (K): CA 53.400 53.400 56.743 -3.343 RESID 5 (K): CB 30.100 30.100 33.605 -3.505 RESID 5 (K): H 7.990 7.990 8.619 -0.629 RESID 6 (K): N 122.800 122.800 119.557 3.243 RESID 6 (K): C 173.700 173.700 175.305 -1.605 RESID 6 (K): CA 53.700 53.700 57.227 -3.527 RESID 6 (K): H 8.160 8.160 8.122 0.038 RESID 7 (Q): N 120.800 120.800 118.219 2.581 RESID 7 (Q): HA 4.530 4.530 4.312 0.218 RESID 7 (Q): C 173.600 173.600 176.205 -2.605 RESID 7 (Q): CA 53.700 53.700 56.215 -2.515 RESID 7 (Q): CB 27.300 27.300 29.273 -1.973 RESID 7 (Q): H 8.240 8.240 7.983 0.257 RESID 8 (E): N 121.400 121.400 120.475 0.925 RESID 8 (E): HA 4.200 4.200 4.375 -0.175 RESID 8 (E): C 173.100 173.100 175.759 -2.659 RESID 8 (E): CA 52.900 52.900 56.358 -3.458 RESID 8 (E): CB 27.600 27.600 30.030 -2.430 RESID 8 (E): H 8.270 8.270 8.720 -0.450 RESID 9 (K): N 123.000 123.000 119.336 3.664 RESID 9 (K): HA 4.240 4.240 4.253 -0.013 RESID 9 (K): C 173.700 173.700 177.194 -3.494 RESID 9 (K): CA 53.500 53.500 57.442 -3.942 RESID 9 (K): CB 30.100 30.100 33.036 -2.936 RESID 9 (K): H 8.390 8.390 7.975 0.415 RESID 10 (T): N 117.900 117.900 110.339 7.561 RESID 10 (T): HA 4.450 4.450 4.797 -0.347 RESID 10 (T): C 170.000 170.000 173.838 -3.838 RESID 10 (T): CA 57.000 57.000 59.512 -2.512 RESID 10 (T): CB 66.800 66.800 69.034 -2.234 RESID 10 (T): H 8.140 8.140 8.318 -0.178 RESID 11 (P): HA 4.310 4.310 4.409 -0.099 RESID 11 (P): C 173.800 173.800 176.893 -3.093 RESID 11 (P): CA 60.400 60.400 64.608 -4.207 RESID 11 (P): CB 29.300 29.300 32.002 -2.702 RESID 12 (K): N 121.700 121.700 119.012 2.688 RESID 12 (K): HA 4.210 4.210 4.534 -0.324 RESID 12 (K): CA 53.500 53.500 56.467 -2.967 RESID 12 (K): CB 30.200 30.200 31.562 -1.362 RESID 12 (K): H 8.380 8.380 7.787 0.593 RESID 13 (T): N 115.600 115.600 117.193 -1.593 RESID 13 (T): HA 4.360 4.360 4.693 -0.333 RESID 13 (T): C 169.800 169.800 172.708 -2.908 RESID 13 (T): CA 55.800 55.800 59.230 -3.430 RESID 13 (T): CB 67.800 67.800 69.096 -1.296 RESID 13 (T): H 7.940 7.940 8.243 -0.303 RESID 14 (P): HA 4.390 4.390 4.586 -0.196 RESID 14 (P): C 174.000 174.000 176.673 -2.673 RESID 14 (P): CA 60.300 60.300 62.760 -2.460 RESID 14 (P): CB 29.200 29.200 32.368 -3.168 RESID 15 (K): N 121.700 121.700 122.250 -0.550 RESID 15 (K): HA 4.210 4.210 4.387 -0.177 RESID 15 (K): CA 53.500 53.500 55.845 -2.345 RESID 15 (K): CB 30.300 30.300 32.918 -2.618 RESID 15 (K): H 8.360 8.360 8.281 0.079 RESID 16 (G): N 110.100 110.100 109.268 0.832 RESID 16 (G): C 168.900 168.900 172.770 -3.870 RESID 16 (G): CA 41.700 41.700 44.304 -2.604 RESID 16 (G): H 8.220 8.220 8.329 -0.109 RESID 17 (P): HA 4.380 4.380 4.411 -0.031 RESID 17 (P): C 174.600 174.600 177.697 -3.097 RESID 17 (P): CA 60.500 60.500 62.926 -2.426 RESID 17 (P): CB 29.400 29.400 32.390 -2.990 RESID 18 (S): N 116.500 116.500 113.050 3.450 RESID 18 (S): HA 4.420 4.420 4.361 0.059 RESID 18 (S): C 171.300 171.300 174.420 -3.120 RESID 18 (S): CA 55.900 55.900 59.119 -3.219 RESID 18 (S): CB 61.400 61.400 63.332 -1.932 RESID 18 (S): H 8.520 8.520 8.725 -0.205 RESID 19 (S): N 117.700 117.700 115.245 2.455 RESID 19 (S): HA 4.370 4.370 4.608 -0.238 RESID 19 (S): C 172.600 172.600 174.760 -2.160 RESID 19 (S): CA 55.500 55.500 56.992 -1.492 RESID 19 (S): CB 61.400 61.400 63.939 -2.539 RESID 19 (S): H 8.490 8.490 7.342 1.148 RESID 20 (V): N 120.500 120.500 123.021 -2.521 RESID 20 (V): HA 3.490 3.490 3.823 -0.333 RESID 20 (V): C 174.300 174.300 177.315 -3.015 RESID 20 (V): CA 63.500 63.500 65.325 -1.825 RESID 20 (V): CB 28.900 28.900 31.279 -2.379 RESID 20 (V): H 8.310 8.310 8.589 -0.279 RESID 21 (E): N 118.700 118.700 119.910 -1.210 RESID 21 (E): HA 3.630 3.630 3.859 -0.229 RESID 21 (E): C 176.300 176.300 178.681 -2.381 RESID 21 (E): CA 56.900 56.900 59.582 -2.682 RESID 21 (E): CB 25.900 25.900 28.963 -3.063 RESID 21 (E): H 8.110 8.110 8.659 -0.549 RESID 22 (D): N 120.400 120.400 120.199 0.201 RESID 22 (D): HA 4.260 4.260 4.394 -0.134 RESID 22 (D): C 175.600 175.600 177.930 -2.330 RESID 22 (D): CA 54.200 54.200 57.187 -2.987 RESID 22 (D): CB 37.900 37.900 40.702 -2.802 RESID 22 (D): H 7.810 7.810 8.134 -0.324 RESID 23 (I): N 120.900 120.900 120.348 0.552 RESID 23 (I): HA 3.100 3.100 3.657 -0.557 RESID 23 (I): C 175.100 175.100 177.439 -2.339 RESID 23 (I): CA 62.300 62.300 64.431 -2.131 RESID 23 (I): CB 34.300 34.300 37.836 -3.536 RESID 23 (I): H 7.670 7.670 7.880 -0.210 RESID 24 (K): N 120.000 120.000 119.545 0.455 RESID 24 (K): HA 3.090 3.090 3.852 -0.762 RESID 24 (K): C 175.400 175.400 179.099 -3.699 RESID 24 (K): CA 57.400 57.400 59.582 -2.182 RESID 24 (K): CB 29.600 29.600 32.136 -2.536 RESID 24 (K): H 8.060 8.060 7.833 0.227 RESID 25 (A): N 119.000 119.000 121.727 -2.727 RESID 25 (A): HA 4.030 4.030 4.076 -0.046 RESID 25 (A): C 178.700 178.700 179.408 -0.708 RESID 25 (A): CA 52.300 52.300 54.896 -2.596 RESID 25 (A): CB 14.700 14.700 18.259 -3.559 RESID 25 (A): H 7.410 7.410 8.186 -0.776 RESID 26 (K): N 120.100 120.100 119.611 0.489 RESID 26 (K): HA 4.050 4.050 3.947 0.103 RESID 26 (K): C 177.600 177.600 179.073 -1.473 RESID 26 (K): CA 56.600 56.600 59.675 -3.075 RESID 26 (K): CB 29.600 29.600 32.360 -2.760 RESID 26 (K): H 7.760 7.760 8.168 -0.408 RESID 27 (M): N 120.900 120.900 117.191 3.709 RESID 27 (M): HA 4.220 4.220 4.102 0.118 RESID 27 (M): C 175.900 175.900 177.889 -1.989 RESID 27 (M): CA 58.000 58.000 59.310 -1.310 RESID 27 (M): CB 30.600 30.600 32.221 -1.621 RESID 27 (M): H 8.620 8.620 8.284 0.336 RESID 28 (Q): N 119.700 119.700 119.060 0.640 RESID 28 (Q): HA 4.040 4.040 4.024 0.016 RESID 28 (Q): C 175.500 175.500 178.017 -2.517 RESID 28 (Q): CA 56.700 56.700 58.493 -1.793 RESID 28 (Q): CB 25.700 25.700 27.537 -1.837 RESID 28 (Q): H 8.970 8.970 7.313 1.657 RESID 29 (A): N 120.900 120.900 123.070 -2.170 RESID 29 (A): HA 4.160 4.160 3.950 0.210 RESID 29 (A): C 177.500 177.500 179.748 -2.248 RESID 29 (A): CA 52.100 52.100 55.039 -2.939 RESID 29 (A): CB 14.800 14.800 18.113 -3.313 RESID 29 (A): H 7.940 7.940 8.201 -0.261 RESID 30 (S): N 112.900 112.900 114.826 -1.926 RESID 30 (S): HA 4.180 4.180 4.126 0.054 RESID 30 (S): CA 58.900 58.900 62.194 -3.294 RESID 30 (S): CB 60.000 60.000 63.223 -3.223 RESID 30 (S): H 7.780 7.780 7.861 -0.081 RESID 31 (I): N 122.000 122.000 121.638 0.362 RESID 31 (I): HA 3.850 3.850 3.766 0.084 RESID 31 (I): C 173.900 173.900 177.630 -3.730 RESID 31 (I): CA 61.500 61.500 64.078 -2.578 RESID 31 (I): CB 34.900 34.900 38.249 -3.349 RESID 31 (I): H 7.940 7.940 8.026 -0.086 RESID 32 (E): N 121.800 121.800 117.632 4.168 RESID 32 (E): HA 4.030 4.030 4.310 -0.280 RESID 32 (E): C 175.200 175.200 177.191 -1.991 RESID 32 (E): CA 56.300 56.300 57.548 -1.248 RESID 32 (E): CB 26.500 26.500 29.383 -2.883 RESID 32 (E): H 8.140 8.140 8.423 -0.283 RESID 33 (K): N 116.200 116.200 118.203 -2.003 RESID 33 (K): HA 4.380 4.380 4.487 -0.107 RESID 33 (K): C 173.800 173.800 177.035 -3.235 RESID 33 (K): CA 52.900 52.900 56.295 -3.395 RESID 33 (K): CB 29.500 29.500 34.029 -4.529 RESID 33 (K): H 7.350 7.350 7.577 -0.227 RESID 34 (G): N 107.400 107.400 106.893 0.507 RESID 34 (G): C 172.400 172.400 174.016 -1.616 RESID 34 (G): CA 42.600 42.600 45.365 -2.765 RESID 34 (G): H 7.830 7.830 8.237 -0.407 RESID 35 (G): N 109.200 109.200 108.872 0.328 RESID 35 (G): C 169.500 169.500 173.153 -3.653 RESID 35 (G): CA 41.600 41.600 45.053 -3.453 RESID 35 (G): H 8.330 8.330 7.712 0.618 RESID 36 (S): N 112.700 112.700 114.973 -2.273 RESID 36 (S): HA 4.610 4.610 4.505 0.105 RESID 36 (S): C 171.000 171.000 173.396 -2.396 RESID 36 (S): CA 54.000 54.000 57.655 -3.655 RESID 36 (S): CB 62.300 62.300 64.422 -2.122 RESID 36 (S): H 8.150 8.150 8.114 0.036 RESID 37 (L): N 122.700 122.700 123.417 -0.717 RESID 37 (L): HA 4.160 4.160 3.497 0.663 RESID 37 (L): C 173.600 173.600 174.762 -1.162 RESID 37 (L): CA 53.400 53.400 54.062 -0.662 RESID 37 (L): CB 40.500 40.500 40.855 -0.355 RESID 37 (L): H 8.380 8.380 8.491 -0.111 RESID 38 (P): HA 4.270 4.270 4.453 -0.183 RESID 38 (P): C 174.400 174.400 175.981 -1.581 RESID 38 (P): CA 61.400 61.400 62.849 -1.449 RESID 38 (P): CB 29.800 29.800 32.263 -2.463 RESID 39 (K): N 122.300 122.300 116.277 6.023 RESID 39 (K): HA 4.380 4.380 4.566 -0.186 RESID 39 (K): C 172.300 172.300 176.427 -4.127 RESID 39 (K): CA 53.700 53.700 56.503 -2.803 RESID 39 (K): CB 31.300 31.300 33.317 -2.017 RESID 39 (K): H 8.920 8.920 8.194 0.726 RESID 40 (V): N 118.500 118.500 123.841 -5.341 RESID 40 (V): HA 4.280 4.280 4.256 0.024 RESID 40 (V): C 173.600 173.600 176.370 -2.770 RESID 40 (V): CA 58.100 58.100 60.996 -2.896 RESID 40 (V): CB 31.400 31.400 33.238 -1.838 RESID 40 (V): H 7.000 7.000 7.926 -0.926 RESID 41 (E): N 131.800 131.800 129.375 2.425 RESID 41 (E): HA 3.950 3.950 3.687 0.263 RESID 41 (E): C 174.700 174.700 177.593 -2.893 RESID 41 (E): CA 57.700 57.700 59.460 -1.760 RESID 41 (E): CB 27.100 27.100 29.033 -1.933 RESID 41 (E): H 8.820 8.820 9.038 -0.218 RESID 42 (A): N 117.700 117.700 121.707 -4.007 RESID 42 (A): HA 3.790 3.790 4.097 -0.307 RESID 42 (A): C 178.000 178.000 179.995 -1.995 RESID 42 (A): CA 52.900 52.900 54.716 -1.816 RESID 42 (A): CB 15.400 15.400 18.057 -2.657 RESID 42 (A): H 8.630 8.630 8.456 0.174 RESID 43 (K): N 113.500 113.500 119.913 -6.413 RESID 43 (K): HA 4.090 4.090 4.091 -0.001 RESID 43 (K): C 176.600 176.600 178.880 -2.280 RESID 43 (K): CA 55.200 55.200 59.109 -3.909 RESID 43 (K): CB 30.000 30.000 32.381 -2.381 RESID 43 (K): H 6.530 6.530 7.577 -1.047 RESID 44 (F): N 123.600 123.600 121.600 2.000 RESID 44 (F): HA 3.940 3.940 4.148 -0.208 RESID 44 (F): C 173.300 173.300 177.397 -4.097 RESID 44 (F): CA 60.300 60.300 61.731 -1.431 RESID 44 (F): CB 36.700 36.700 39.113 -2.413 RESID 44 (F): H 8.610 8.610 8.292 0.318 RESID 45 (I): N 119.600 119.600 118.889 0.711 RESID 45 (I): HA 3.370 3.370 3.559 -0.189 RESID 45 (I): C 174.700 174.700 177.506 -2.806 RESID 45 (I): CA 63.500 63.500 65.773 -2.273 RESID 45 (I): CB 35.000 35.000 37.554 -2.554 RESID 45 (I): H 8.690 8.690 8.647 0.043 RESID 46 (N): N 115.900 115.900 118.626 -2.726 RESID 46 (N): HA 4.250 4.250 4.328 -0.078 RESID 46 (N): C 173.800 173.800 177.178 -3.378 RESID 46 (N): CA 53.800 53.800 56.573 -2.773 RESID 46 (N): CB 35.600 35.600 38.398 -2.798 RESID 46 (N): H 7.320 7.320 8.102 -0.782 RESID 47 (Y): N 120.900 120.900 120.758 0.142 RESID 47 (Y): HA 4.290 4.290 4.157 0.133 RESID 47 (Y): C 174.400 174.400 177.906 -3.506 RESID 47 (Y): CA 58.200 58.200 62.169 -3.969 RESID 47 (Y): CB 35.800 35.800 38.712 -2.912 RESID 47 (Y): H 7.840 7.840 8.370 -0.530 RESID 48 (V): N 117.800 117.800 119.108 -1.308 RESID 48 (V): HA 3.470 3.470 3.615 -0.144 RESID 48 (V): C 176.300 176.300 178.289 -1.989 RESID 48 (V): CA 63.800 63.800 67.271 -3.471 RESID 48 (V): CB 28.400 28.400 31.566 -3.166 RESID 48 (V): H 8.260 8.260 8.346 -0.086 RESID 49 (K): N 119.700 119.700 119.604 0.096 RESID 49 (K): HA 3.950 3.950 4.052 -0.102 RESID 49 (K): C 176.400 176.400 178.972 -2.572 RESID 49 (K): CA 57.600 57.600 59.768 -2.168 RESID 49 (K): CB 29.900 29.900 32.510 -2.610 RESID 49 (K): H 8.070 8.070 8.333 -0.263 RESID 50 (N): N 115.600 115.600 116.269 -0.669 RESID 50 (N): HA 4.350 4.350 4.516 -0.166 RESID 50 (N): C 174.100 174.100 177.142 -3.042 RESID 50 (N): CA 53.000 53.000 55.622 -2.622 RESID 50 (N): CB 36.300 36.300 38.693 -2.393 RESID 50 (N): H 8.080 8.080 8.402 -0.322 RESID 51 (C): N 115.800 115.800 116.588 -0.788 RESID 51 (C): C 172.800 172.800 174.724 -1.924 RESID 51 (C): CA 58.800 58.800 59.465 -0.665 RESID 51 (C): CB 24.200 24.200 28.823 -4.623 RESID 51 (C): H 8.480 8.480 7.750 0.730 RESID 52 (F): N 112.700 112.700 118.043 -5.343 RESID 52 (F): HA 4.620 4.620 4.558 0.062 RESID 52 (F): C 171.900 171.900 175.185 -3.285 RESID 52 (F): CA 54.600 54.600 57.884 -3.284 RESID 52 (F): CB 36.900 36.900 40.584 -3.684 RESID 52 (F): H 7.230 7.230 7.849 -0.619 RESID 53 (R): N 114.500 114.500 116.462 -1.962 RESID 53 (R): C 172.000 172.000 175.724 -3.724 RESID 53 (R): CA 53.900 53.900 56.850 -2.950 RESID 53 (R): CB 23.500 23.500 27.039 -3.539 RESID 53 (R): H 7.200 7.200 7.977 -0.777 RESID 54 (M): N 116.800 116.800 116.698 0.102 RESID 54 (M): HA 4.430 4.430 4.847 -0.417 RESID 54 (M): C 172.600 172.600 175.910 -3.310 RESID 54 (M): CA 52.800 52.800 55.931 -3.131 RESID 54 (M): CB 31.500 31.500 33.111 -1.611 RESID 54 (M): H 6.770 6.770 7.536 -0.766 RESID 55 (T): N 110.800 110.800 109.800 1.000 RESID 55 (T): HA 4.280 4.280 4.381 -0.101 RESID 55 (T): C 171.800 171.800 174.416 -2.616 RESID 55 (T): CA 58.400 58.400 61.625 -3.225 RESID 55 (T): CB 67.400 67.400 69.740 -2.340 RESID 55 (T): H 8.480 8.480 8.557 -0.077 RESID 56 (D): N 123.800 123.800 124.535 -0.735 RESID 56 (D): HA 4.480 4.480 4.571 -0.091 RESID 56 (D): C 173.200 173.200 176.837 -3.637 RESID 56 (D): CA 51.600 51.600 55.001 -3.401 RESID 56 (D): CB 39.100 39.100 40.852 -1.752 RESID 56 (D): H 7.450 7.450 8.356 -0.906 RESID 57 (Q): N 126.600 126.600 124.158 2.442 RESID 57 (Q): HA 3.800 3.800 3.984 -0.184 RESID 57 (Q): C 175.400 175.400 177.542 -2.142 RESID 57 (Q): CA 56.600 56.600 59.338 -2.738 RESID 57 (Q): CB 25.600 25.600 28.473 -2.873 RESID 57 (Q): H 8.880 8.880 8.766 0.114 RESID 58 (E): N 119.400 119.400 118.892 0.508 RESID 58 (E): HA 3.980 3.980 4.159 -0.179 RESID 58 (E): C 175.900 175.900 178.169 -2.269 RESID 58 (E): CA 56.900 56.900 58.827 -1.927 RESID 58 (E): CB 26.300 26.300 28.785 -2.485 RESID 58 (E): H 8.220 8.220 8.817 -0.597 RESID 59 (A): N 123.300 123.300 122.115 1.185 RESID 59 (A): HA 4.100 4.100 4.347 -0.247 RESID 59 (A): C 177.400 177.400 179.625 -2.225 RESID 59 (A): CA 51.900 51.900 54.376 -2.476 RESID 59 (A): CB 15.900 15.900 18.849 -2.949 RESID 59 (A): H 7.710 7.710 7.638 0.072 RESID 60 (I): N 117.300 117.300 120.842 -3.542 RESID 60 (I): HA 3.500 3.500 3.775 -0.275 RESID 60 (I): C 175.100 175.100 177.933 -2.833 RESID 60 (I): CA 63.800 63.800 65.578 -1.778 RESID 60 (I): CB 34.800 34.800 38.151 -3.352 RESID 60 (I): H 8.130 8.130 8.559 -0.429 RESID 61 (Q): N 118.800 118.800 118.641 0.159 RESID 61 (Q): HA 4.180 4.180 4.377 -0.197 RESID 61 (Q): C 175.900 175.900 178.012 -2.112 RESID 61 (Q): CA 56.300 56.300 58.895 -2.595 RESID 61 (Q): CB 25.000 25.000 27.927 -2.926 RESID 61 (Q): H 8.000 8.000 8.797 -0.797 RESID 62 (D): N 121.000 121.000 121.452 -0.452 RESID 62 (D): HA 4.390 4.390 4.465 -0.075 RESID 62 (D): C 177.200 177.200 178.465 -1.265 RESID 62 (D): CA 55.000 55.000 57.382 -2.382 RESID 62 (D): CB 37.900 37.900 41.017 -3.117 RESID 62 (D): H 8.020 8.020 7.781 0.239 RESID 63 (L): N 120.700 120.700 121.604 -0.904 RESID 63 (L): HA 4.200 4.200 4.156 0.044 RESID 63 (L): C 175.600 175.600 178.610 -3.010 RESID 63 (L): CA 55.400 55.400 57.946 -2.546 RESID 63 (L): CB 39.400 39.400 42.188 -2.788 RESID 63 (L): H 8.220 8.220 8.362 -0.142 RESID 64 (W): N 122.400 122.400 120.339 2.061 RESID 64 (W): HA 4.030 4.030 4.027 0.003 RESID 64 (W): C 173.500 173.500 178.091 -4.591 RESID 64 (W): CA 56.200 56.200 60.901 -4.701 RESID 64 (W): CB 26.800 26.800 28.676 -1.876 RESID 64 (W): H 8.890 8.890 8.620 0.270 RESID 65 (Q): N 116.700 116.700 117.758 -1.058 RESID 65 (Q): HA 3.290 3.290 3.722 -0.432 RESID 65 (Q): C 176.200 176.200 178.845 -2.645 RESID 65 (Q): CA 55.900 55.900 59.019 -3.119 RESID 65 (Q): CB 24.700 24.700 27.840 -3.140 RESID 65 (Q): H 8.310 8.310 8.383 -0.073 RESID 66 (W): N 119.500 119.500 119.973 -0.473 RESID 66 (W): HA 4.010 4.010 4.468 -0.458 RESID 66 (W): C 175.100 175.100 177.056 -1.956 RESID 66 (W): CA 58.100 58.100 60.803 -2.704 RESID 66 (W): CB 24.600 24.600 29.534 -4.934 RESID 66 (W): H 7.750 7.750 8.393 -0.643 RESID 67 (R): N 122.300 122.300 116.222 6.078 RESID 67 (R): HA 4.050 4.050 4.297 -0.247 RESID 67 (R): C 177.800 177.800 179.001 -1.201 RESID 67 (R): CA 56.500 56.500 56.923 -0.423 RESID 67 (R): CB 25.300 25.300 30.208 -4.908 RESID 67 (R): H 8.640 8.640 7.827 0.813 RESID 68 (K): N 118.400 118.400 119.904 -1.504 RESID 68 (K): HA 3.390 3.390 4.128 -0.738 RESID 68 (K): C 173.800 173.800 176.495 -2.695 RESID 68 (K): CA 55.500 55.500 58.034 -2.534 RESID 68 (K): CB 28.000 28.000 32.062 -4.062 RESID 68 (K): H 7.860 7.860 7.974 -0.114 RESID 69 (S): N 114.500 114.500 114.078 0.422 RESID 69 (S): HA 4.200 4.200 4.542 -0.342 RESID 69 (S): C 170.300 170.300 173.617 -3.317 RESID 69 (S): CA 55.700 55.700 57.571 -1.871 RESID 69 (S): CB 61.500 61.500 63.646 -2.146 RESID 69 (S): H 7.060 7.060 7.414 -0.354 N HA C CA CB H RESID 3 (S): 1.983 -0.086 -2.318 -3.249 -2.281 0.187 RESID 4 (F): 4.486 -0.463 -1.942 -1.523 -4.324 1.348 RESID 5 (K): 1.694 -0.293 -2.926 -3.343 -3.505 -0.629 RESID 6 (K): 3.243 ----- -1.605 -3.527 ----- 0.038 RESID 7 (Q): 2.581 0.218 -2.605 -2.515 -1.973 0.257 RESID 8 (E): 0.925 -0.175 -2.659 -3.458 -2.430 -0.450 RESID 9 (K): 3.664 -0.013 -3.494 -3.942 -2.936 0.415 RESID 10 (T): 7.561 -0.347 -3.838 -2.512 -2.234 -0.178 RESID 11 (P): ----- -0.099 -3.093 -4.207 -2.702 ----- RESID 12 (K): 2.688 -0.324 ----- -2.967 -1.362 0.593 RESID 13 (T): -1.593 -0.333 -2.908 -3.430 -1.296 -0.303 RESID 14 (P): ----- -0.196 -2.673 -2.460 -3.168 ----- RESID 15 (K): -0.550 -0.177 ----- -2.345 -2.618 0.079 RESID 16 (G): 0.832 ----- -3.870 -2.604 ----- -0.109 RESID 17 (P): ----- -0.031 -3.097 -2.426 -2.990 ----- RESID 18 (S): 3.450 0.059 -3.120 -3.219 -1.932 -0.205 RESID 19 (S): 2.455 -0.238 -2.160 -1.492 -2.539 1.148 RESID 20 (V): -2.521 -0.333 -3.015 -1.825 -2.379 -0.279 RESID 21 (E): -1.210 -0.229 -2.381 -2.682 -3.063 -0.549 RESID 22 (D): 0.201 -0.134 -2.330 -2.987 -2.802 -0.324 RESID 23 (I): 0.552 -0.557 -2.339 -2.131 -3.536 -0.210 RESID 24 (K): 0.455 -0.762 -3.699 -2.182 -2.536 0.227 RESID 25 (A): -2.727 -0.046 -0.708 -2.596 -3.559 -0.776 RESID 26 (K): 0.489 0.103 -1.473 -3.075 -2.760 -0.408 RESID 27 (M): 3.709 0.118 -1.989 -1.310 -1.621 0.336 RESID 28 (Q): 0.640 0.016 -2.517 -1.793 -1.837 1.657 RESID 29 (A): -2.170 0.210 -2.248 -2.939 -3.313 -0.261 RESID 30 (S): -1.926 0.054 ----- -3.294 -3.223 -0.081 RESID 31 (I): 0.362 0.084 -3.730 -2.578 -3.349 -0.086 RESID 32 (E): 4.168 -0.280 -1.991 -1.248 -2.883 -0.283 RESID 33 (K): -2.003 -0.107 -3.235 -3.395 -4.529 -0.227 RESID 34 (G): 0.507 ----- -1.616 -2.765 ----- -0.407 RESID 35 (G): 0.328 ----- -3.653 -3.453 ----- 0.618 RESID 36 (S): -2.273 0.105 -2.396 -3.655 -2.122 0.036 RESID 37 (L): -0.717 0.663 -1.162 -0.662 -0.355 -0.111 RESID 38 (P): ----- -0.183 -1.581 -1.449 -2.463 ----- RESID 39 (K): 6.023 -0.186 -4.127 -2.803 -2.017 0.726 RESID 40 (V): -5.341 0.024 -2.770 -2.896 -1.838 -0.926 RESID 41 (E): 2.425 0.263 -2.893 -1.760 -1.933 -0.218 RESID 42 (A): -4.007 -0.307 -1.995 -1.816 -2.657 0.174 RESID 43 (K): -6.413 -0.001 -2.280 -3.909 -2.381 -1.047 RESID 44 (F): 2.000 -0.208 -4.097 -1.431 -2.413 0.318 RESID 45 (I): 0.711 -0.189 -2.806 -2.273 -2.554 0.043 RESID 46 (N): -2.726 -0.078 -3.378 -2.773 -2.798 -0.782 RESID 47 (Y): 0.142 0.133 -3.506 -3.969 -2.912 -0.530 RESID 48 (V): -1.308 -0.144 -1.989 -3.471 -3.166 -0.086 RESID 49 (K): 0.096 -0.102 -2.572 -2.168 -2.610 -0.263 RESID 50 (N): -0.669 -0.166 -3.042 -2.622 -2.393 -0.322 RESID 51 (C): -0.788 ----- -1.924 -0.665 -4.623 0.730 RESID 52 (F): -5.343 0.062 -3.285 -3.284 -3.684 -0.619 RESID 53 (R): -1.962 ----- -3.724 -2.950 -3.539 -0.777 RESID 54 (M): 0.102 -0.417 -3.310 -3.131 -1.611 -0.766 RESID 55 (T): 1.000 -0.101 -2.616 -3.225 -2.340 -0.077 RESID 56 (D): -0.735 -0.091 -3.637 -3.401 -1.752 -0.906 RESID 57 (Q): 2.442 -0.184 -2.142 -2.738 -2.873 0.114 RESID 58 (E): 0.508 -0.179 -2.269 -1.927 -2.485 -0.597 RESID 59 (A): 1.185 -0.247 -2.225 -2.476 -2.949 0.072 RESID 60 (I): -3.542 -0.275 -2.833 -1.778 -3.352 -0.429 RESID 61 (Q): 0.159 -0.197 -2.112 -2.595 -2.926 -0.797 RESID 62 (D): -0.452 -0.075 -1.265 -2.382 -3.117 0.239 RESID 63 (L): -0.904 0.044 -3.010 -2.546 -2.788 -0.142 RESID 64 (W): 2.061 0.003 -4.591 -4.701 -1.876 0.270 RESID 65 (Q): -1.058 -0.432 -2.645 -3.119 -3.140 -0.073 RESID 66 (W): -0.473 -0.458 -1.956 -2.704 -4.934 -0.643 RESID 67 (R): 6.078 -0.247 -1.201 -0.423 -4.908 0.813 RESID 68 (K): -1.504 -0.738 -2.695 -2.534 -4.062 -0.114 RESID 69 (S): 0.422 -0.342 -3.317 -1.871 -2.146 -0.354 DATA CS_STAT_INFO N RMS: 2.661 ppm Count: 64 Average Difference: -0.274 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 65 Average Difference: 0.143 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 2.779 ppm Count: 65 Average Difference: 2.663 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 2.764 ppm Count: 68 Average Difference: 2.630 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 2.878 ppm Count: 64 Average Difference: 2.749 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 64 Average Difference: 0.094 +/- 0.538 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 119.718 2.682 RESID 2 (E): HA 4.130 4.130 4.049 0.081 RESID 2 (E): C 173.800 173.800 174.990 -1.190 RESID 2 (E): CA 54.100 54.100 57.516 -3.416 RESID 2 (E): CB 27.300 27.300 29.630 -2.330 RESID 2 (E): H 8.490 8.490 8.822 -0.332 RESID 3 (S): N 116.300 116.300 113.316 2.984 RESID 3 (S): HA 4.240 4.240 4.729 -0.489 RESID 3 (S): C 171.500 171.500 174.122 -2.622 RESID 3 (S): CA 55.800 55.800 57.982 -2.182 RESID 3 (S): CB 60.900 60.900 64.774 -3.874 RESID 3 (S): H 8.210 8.210 7.839 0.371 RESID 4 (F): N 121.700 121.700 124.938 -3.238 RESID 4 (F): HA 4.480 4.480 4.647 -0.167 RESID 4 (F): C 172.800 172.800 174.917 -2.117 RESID 4 (F): CA 55.000 55.000 58.382 -3.382 RESID 4 (F): CB 36.500 36.500 39.772 -3.272 RESID 4 (F): H 8.040 8.040 8.614 -0.574 RESID 5 (K): N 122.600 122.600 121.059 1.541 RESID 5 (K): HA 4.120 4.120 4.461 -0.341 RESID 5 (K): C 173.400 173.400 175.413 -2.013 RESID 5 (K): CA 53.400 53.400 55.752 -2.352 RESID 5 (K): CB 30.100 30.100 33.679 -3.579 RESID 5 (K): H 7.990 7.990 7.849 0.141 RESID 6 (K): N 122.800 122.800 120.890 1.910 RESID 6 (K): C 173.700 173.700 176.628 -2.928 RESID 6 (K): CA 53.700 53.700 56.337 -2.637 RESID 6 (K): H 8.160 8.160 8.591 -0.431 RESID 7 (Q): N 120.800 120.800 120.891 -0.091 RESID 7 (Q): HA 4.530 4.530 4.275 0.255 RESID 7 (Q): C 173.600 173.600 176.328 -2.728 RESID 7 (Q): CA 53.700 53.700 57.031 -3.331 RESID 7 (Q): CB 27.300 27.300 29.128 -1.828 RESID 7 (Q): H 8.240 8.240 8.142 0.098 RESID 8 (E): N 121.400 121.400 120.771 0.629 RESID 8 (E): HA 4.200 4.200 4.250 -0.050 RESID 8 (E): C 173.100 173.100 176.408 -3.308 RESID 8 (E): CA 52.900 52.900 56.875 -3.975 RESID 8 (E): CB 27.600 27.600 29.827 -2.227 RESID 8 (E): H 8.270 8.270 8.285 -0.015 RESID 9 (K): N 123.000 123.000 124.358 -1.358 RESID 9 (K): HA 4.240 4.240 4.645 -0.405 RESID 9 (K): C 173.700 173.700 176.098 -2.398 RESID 9 (K): CA 53.500 53.500 56.080 -2.580 RESID 9 (K): CB 30.100 30.100 33.798 -3.698 RESID 9 (K): H 8.390 8.390 8.600 -0.210 RESID 10 (T): N 117.900 117.900 115.956 1.944 RESID 10 (T): HA 4.450 4.450 4.664 -0.214 RESID 10 (T): C 170.000 170.000 172.285 -2.285 RESID 10 (T): CA 57.000 57.000 60.173 -3.173 RESID 10 (T): CB 66.800 66.800 70.172 -3.372 RESID 10 (T): H 8.140 8.140 7.741 0.399 RESID 11 (P): HA 4.310 4.310 4.749 -0.439 RESID 11 (P): C 173.800 173.800 176.292 -2.492 RESID 11 (P): CA 60.400 60.400 62.702 -2.301 RESID 11 (P): CB 29.300 29.300 32.147 -2.847 RESID 12 (K): N 121.700 121.700 124.179 -2.479 RESID 12 (K): HA 4.210 4.210 4.663 -0.453 RESID 12 (K): CA 53.500 53.500 56.042 -2.542 RESID 12 (K): CB 30.200 30.200 34.630 -4.430 RESID 12 (K): H 8.380 8.380 8.466 -0.086 RESID 13 (T): N 115.600 115.600 118.210 -2.610 RESID 13 (T): HA 4.360 4.360 4.655 -0.295 RESID 13 (T): C 169.800 169.800 172.622 -2.822 RESID 13 (T): CA 55.800 55.800 60.251 -4.451 RESID 13 (T): CB 67.800 67.800 69.079 -1.279 RESID 13 (T): H 7.940 7.940 8.124 -0.184 RESID 14 (P): HA 4.390 4.390 4.590 -0.200 RESID 14 (P): C 174.000 174.000 176.513 -2.513 RESID 14 (P): CA 60.300 60.300 62.950 -2.650 RESID 14 (P): CB 29.200 29.200 32.814 -3.614 RESID 15 (K): N 121.700 121.700 120.070 1.630 RESID 15 (K): HA 4.210 4.210 4.487 -0.277 RESID 15 (K): CA 53.500 53.500 55.864 -2.364 RESID 15 (K): CB 30.300 30.300 33.139 -2.839 RESID 15 (K): H 8.360 8.360 8.384 -0.024 RESID 16 (G): N 110.100 110.100 106.220 3.880 RESID 16 (G): C 168.900 168.900 172.101 -3.201 RESID 16 (G): CA 41.700 41.700 44.441 -2.741 RESID 16 (G): H 8.220 8.220 7.458 0.762 RESID 17 (P): HA 4.380 4.380 4.425 -0.045 RESID 17 (P): C 174.600 174.600 176.244 -1.644 RESID 17 (P): CA 60.500 60.500 64.381 -3.881 RESID 17 (P): CB 29.400 29.400 32.360 -2.960 RESID 18 (S): N 116.500 116.500 107.508 8.992 RESID 18 (S): HA 4.420 4.420 4.384 0.036 RESID 18 (S): C 171.300 171.300 174.038 -2.738 RESID 18 (S): CA 55.900 55.900 58.719 -2.819 RESID 18 (S): CB 61.400 61.400 63.844 -2.444 RESID 18 (S): H 8.520 8.520 7.877 0.643 RESID 19 (S): N 117.700 117.700 117.317 0.383 RESID 19 (S): HA 4.370 4.370 4.500 -0.130 RESID 19 (S): C 172.600 172.600 175.973 -3.373 RESID 19 (S): CA 55.500 55.500 57.282 -1.782 RESID 19 (S): CB 61.400 61.400 63.833 -2.433 RESID 19 (S): H 8.490 8.490 8.054 0.436 RESID 20 (V): N 120.500 120.500 122.817 -2.317 RESID 20 (V): HA 3.490 3.490 3.639 -0.149 RESID 20 (V): C 174.300 174.300 177.155 -2.855 RESID 20 (V): CA 63.500 63.500 65.461 -1.961 RESID 20 (V): CB 28.900 28.900 31.464 -2.564 RESID 20 (V): H 8.310 8.310 8.505 -0.195 RESID 21 (E): N 118.700 118.700 119.124 -0.424 RESID 21 (E): HA 3.630 3.630 3.826 -0.196 RESID 21 (E): C 176.300 176.300 178.754 -2.454 RESID 21 (E): CA 56.900 56.900 59.498 -2.598 RESID 21 (E): CB 25.900 25.900 28.783 -2.883 RESID 21 (E): H 8.110 8.110 8.719 -0.609 RESID 22 (D): N 120.400 120.400 120.220 0.180 RESID 22 (D): HA 4.260 4.260 4.339 -0.079 RESID 22 (D): C 175.600 175.600 178.161 -2.561 RESID 22 (D): CA 54.200 54.200 57.103 -2.903 RESID 22 (D): CB 37.900 37.900 40.784 -2.884 RESID 22 (D): H 7.810 7.810 7.928 -0.118 RESID 23 (I): N 120.900 120.900 120.468 0.432 RESID 23 (I): HA 3.100 3.100 3.537 -0.437 RESID 23 (I): C 175.100 175.100 178.095 -2.995 RESID 23 (I): CA 62.300 62.300 65.013 -2.713 RESID 23 (I): CB 34.300 34.300 37.782 -3.482 RESID 23 (I): H 7.670 7.670 7.269 0.401 RESID 24 (K): N 120.000 120.000 119.581 0.419 RESID 24 (K): HA 3.090 3.090 4.021 -0.931 RESID 24 (K): C 175.400 175.400 179.353 -3.953 RESID 24 (K): CA 57.400 57.400 59.395 -1.995 RESID 24 (K): CB 29.600 29.600 31.782 -2.182 RESID 24 (K): H 8.060 8.060 8.341 -0.281 RESID 25 (A): N 119.000 119.000 121.514 -2.514 RESID 25 (A): HA 4.030 4.030 4.196 -0.166 RESID 25 (A): C 178.700 178.700 179.878 -1.178 RESID 25 (A): CA 52.300 52.300 55.164 -2.864 RESID 25 (A): CB 14.700 14.700 18.337 -3.637 RESID 25 (A): H 7.410 7.410 8.077 -0.667 RESID 26 (K): N 120.100 120.100 118.725 1.375 RESID 26 (K): HA 4.050 4.050 4.075 -0.025 RESID 26 (K): C 177.600 177.600 179.100 -1.500 RESID 26 (K): CA 56.600 56.600 59.360 -2.760 RESID 26 (K): CB 29.600 29.600 32.241 -2.641 RESID 26 (K): H 7.760 7.760 8.353 -0.593 RESID 27 (M): N 120.900 120.900 119.555 1.345 RESID 27 (M): HA 4.220 4.220 4.275 -0.055 RESID 27 (M): C 175.900 175.900 178.367 -2.467 RESID 27 (M): CA 58.000 58.000 57.877 0.124 RESID 27 (M): CB 30.600 30.600 31.805 -1.205 RESID 27 (M): H 8.620 8.620 8.277 0.343 RESID 28 (Q): N 119.700 119.700 118.377 1.323 RESID 28 (Q): HA 4.040 4.040 4.034 0.006 RESID 28 (Q): C 175.500 175.500 178.703 -3.203 RESID 28 (Q): CA 56.700 56.700 58.353 -1.653 RESID 28 (Q): CB 25.700 25.700 27.660 -1.960 RESID 28 (Q): H 8.970 8.970 7.889 1.081 RESID 29 (A): N 120.900 120.900 122.468 -1.568 RESID 29 (A): HA 4.160 4.160 4.013 0.147 RESID 29 (A): C 177.500 177.500 179.911 -2.411 RESID 29 (A): CA 52.100 52.100 55.001 -2.901 RESID 29 (A): CB 14.800 14.800 18.153 -3.353 RESID 29 (A): H 7.940 7.940 8.253 -0.313 RESID 30 (S): N 112.900 112.900 114.716 -1.816 RESID 30 (S): HA 4.180 4.180 4.187 -0.007 RESID 30 (S): CA 58.900 58.900 62.388 -3.488 RESID 30 (S): CB 60.000 60.000 62.915 -2.915 RESID 30 (S): H 7.780 7.780 7.999 -0.219 RESID 31 (I): N 122.000 122.000 121.794 0.206 RESID 31 (I): HA 3.850 3.850 3.749 0.101 RESID 31 (I): C 173.900 173.900 176.634 -2.734 RESID 31 (I): CA 61.500 61.500 64.791 -3.291 RESID 31 (I): CB 34.900 34.900 38.249 -3.349 RESID 31 (I): H 7.940 7.940 7.620 0.320 RESID 32 (E): N 121.800 121.800 117.451 4.349 RESID 32 (E): HA 4.030 4.030 4.175 -0.145 RESID 32 (E): C 175.200 175.200 177.958 -2.758 RESID 32 (E): CA 56.300 56.300 57.981 -1.681 RESID 32 (E): CB 26.500 26.500 29.476 -2.976 RESID 32 (E): H 8.140 8.140 7.938 0.202 RESID 33 (K): N 116.200 116.200 118.209 -2.009 RESID 33 (K): HA 4.380 4.380 4.388 -0.008 RESID 33 (K): C 173.800 173.800 177.179 -3.379 RESID 33 (K): CA 52.900 52.900 56.198 -3.298 RESID 33 (K): CB 29.500 29.500 33.454 -3.954 RESID 33 (K): H 7.350 7.350 7.827 -0.477 RESID 34 (G): N 107.400 107.400 108.814 -1.414 RESID 34 (G): C 172.400 172.400 175.258 -2.858 RESID 34 (G): CA 42.600 42.600 45.691 -3.091 RESID 34 (G): H 7.830 7.830 7.936 -0.106 RESID 35 (G): N 109.200 109.200 107.301 1.899 RESID 35 (G): C 169.500 169.500 173.972 -4.472 RESID 35 (G): CA 41.600 41.600 44.896 -3.296 RESID 35 (G): H 8.330 8.330 8.411 -0.081 RESID 36 (S): N 112.700 112.700 116.227 -3.527 RESID 36 (S): HA 4.610 4.610 4.655 -0.045 RESID 36 (S): C 171.000 171.000 174.249 -3.249 RESID 36 (S): CA 54.000 54.000 57.605 -3.605 RESID 36 (S): CB 62.300 62.300 64.220 -1.920 RESID 36 (S): H 8.150 8.150 8.096 0.054 RESID 37 (L): N 122.700 122.700 121.299 1.401 RESID 37 (L): HA 4.160 4.160 3.997 0.163 RESID 37 (L): C 173.600 173.600 174.587 -0.987 RESID 37 (L): CA 53.400 53.400 54.485 -1.085 RESID 37 (L): CB 40.500 40.500 40.454 0.046 RESID 37 (L): H 8.380 8.380 8.353 0.027 RESID 38 (P): HA 4.270 4.270 4.610 -0.340 RESID 38 (P): C 174.400 174.400 176.044 -1.644 RESID 38 (P): CA 61.400 61.400 62.693 -1.293 RESID 38 (P): CB 29.800 29.800 32.442 -2.642 RESID 39 (K): N 122.300 122.300 119.881 2.419 RESID 39 (K): HA 4.380 4.380 4.243 0.137 RESID 39 (K): C 172.300 172.300 177.089 -4.789 RESID 39 (K): CA 53.700 53.700 57.457 -3.757 RESID 39 (K): CB 31.300 31.300 32.836 -1.536 RESID 39 (K): H 8.920 8.920 8.442 0.478 RESID 40 (V): N 118.500 118.500 119.896 -1.396 RESID 40 (V): HA 4.280 4.280 4.369 -0.089 RESID 40 (V): C 173.600 173.600 176.180 -2.580 RESID 40 (V): CA 58.100 58.100 60.507 -2.407 RESID 40 (V): CB 31.400 31.400 33.414 -2.014 RESID 40 (V): H 7.000 7.000 7.588 -0.588 RESID 41 (E): N 131.800 131.800 129.196 2.604 RESID 41 (E): HA 3.950 3.950 4.232 -0.282 RESID 41 (E): C 174.700 174.700 177.907 -3.207 RESID 41 (E): CA 57.700 57.700 59.714 -2.014 RESID 41 (E): CB 27.100 27.100 28.028 -0.928 RESID 41 (E): H 8.820 8.820 8.993 -0.173 RESID 42 (A): N 117.700 117.700 122.241 -4.541 RESID 42 (A): HA 3.790 3.790 4.241 -0.451 RESID 42 (A): C 178.000 178.000 180.136 -2.136 RESID 42 (A): CA 52.900 52.900 55.006 -2.106 RESID 42 (A): CB 15.400 15.400 18.134 -2.735 RESID 42 (A): H 8.630 8.630 8.469 0.161 RESID 43 (K): N 113.500 113.500 119.886 -6.386 RESID 43 (K): HA 4.090 4.090 4.117 -0.027 RESID 43 (K): C 176.600 176.600 179.060 -2.460 RESID 43 (K): CA 55.200 55.200 59.228 -4.028 RESID 43 (K): CB 30.000 30.000 32.393 -2.393 RESID 43 (K): H 6.530 6.530 7.762 -1.232 RESID 44 (F): N 123.600 123.600 121.560 2.040 RESID 44 (F): HA 3.940 3.940 4.253 -0.313 RESID 44 (F): C 173.300 173.300 177.336 -4.036 RESID 44 (F): CA 60.300 60.300 61.743 -1.443 RESID 44 (F): CB 36.700 36.700 39.425 -2.725 RESID 44 (F): H 8.610 8.610 8.447 0.162 RESID 45 (I): N 119.600 119.600 119.291 0.309 RESID 45 (I): HA 3.370 3.370 3.591 -0.221 RESID 45 (I): C 174.700 174.700 177.593 -2.893 RESID 45 (I): CA 63.500 63.500 65.759 -2.259 RESID 45 (I): CB 35.000 35.000 37.715 -2.715 RESID 45 (I): H 8.690 8.690 9.002 -0.312 RESID 46 (N): N 115.900 115.900 119.048 -3.148 RESID 46 (N): HA 4.250 4.250 4.324 -0.074 RESID 46 (N): C 173.800 173.800 177.428 -3.628 RESID 46 (N): CA 53.800 53.800 56.551 -2.751 RESID 46 (N): CB 35.600 35.600 38.338 -2.738 RESID 46 (N): H 7.320 7.320 8.157 -0.837 RESID 47 (Y): N 120.900 120.900 120.110 0.790 RESID 47 (Y): HA 4.290 4.290 4.254 0.036 RESID 47 (Y): C 174.400 174.400 177.696 -3.296 RESID 47 (Y): CA 58.200 58.200 61.950 -3.750 RESID 47 (Y): CB 35.800 35.800 38.953 -3.153 RESID 47 (Y): H 7.840 7.840 8.087 -0.247 RESID 48 (V): N 117.800 117.800 120.178 -2.378 RESID 48 (V): HA 3.470 3.470 3.484 -0.014 RESID 48 (V): C 176.300 176.300 177.494 -1.194 RESID 48 (V): CA 63.800 63.800 66.696 -2.896 RESID 48 (V): CB 28.400 28.400 31.317 -2.917 RESID 48 (V): H 8.260 8.260 8.529 -0.269 RESID 49 (K): N 119.700 119.700 117.796 1.904 RESID 49 (K): HA 3.950 3.950 4.275 -0.325 RESID 49 (K): C 176.400 176.400 178.239 -1.839 RESID 49 (K): CA 57.600 57.600 58.872 -1.272 RESID 49 (K): CB 29.900 29.900 32.092 -2.192 RESID 49 (K): H 8.070 8.070 8.315 -0.245 RESID 50 (N): N 115.600 115.600 117.638 -2.038 RESID 50 (N): HA 4.350 4.350 4.500 -0.150 RESID 50 (N): C 174.100 174.100 176.986 -2.886 RESID 50 (N): CA 53.000 53.000 55.649 -2.649 RESID 50 (N): CB 36.300 36.300 38.698 -2.398 RESID 50 (N): H 8.080 8.080 7.568 0.512 RESID 51 (C): N 115.800 115.800 118.086 -2.286 RESID 51 (C): C 172.800 172.800 175.277 -2.477 RESID 51 (C): CA 58.800 58.800 61.712 -2.913 RESID 51 (C): CB 24.200 24.200 27.146 -2.946 RESID 51 (C): H 8.480 8.480 8.185 0.295 RESID 52 (F): N 112.700 112.700 117.868 -5.168 RESID 52 (F): HA 4.620 4.620 4.697 -0.077 RESID 52 (F): C 171.900 171.900 174.121 -2.221 RESID 52 (F): CA 54.600 54.600 56.631 -2.031 RESID 52 (F): CB 36.900 36.900 41.648 -4.748 RESID 52 (F): H 7.230 7.230 7.985 -0.755 RESID 53 (R): N 114.500 114.500 123.651 -9.151 RESID 53 (R): C 172.000 172.000 174.986 -2.986 RESID 53 (R): CA 53.900 53.900 56.018 -2.118 RESID 53 (R): CB 23.500 23.500 28.135 -4.635 RESID 53 (R): H 7.200 7.200 7.250 -0.050 RESID 54 (M): N 116.800 116.800 120.097 -3.297 RESID 54 (M): HA 4.430 4.430 4.703 -0.273 RESID 54 (M): C 172.600 172.600 176.264 -3.664 RESID 54 (M): CA 52.800 52.800 53.818 -1.018 RESID 54 (M): CB 31.500 31.500 32.515 -1.015 RESID 54 (M): H 6.770 6.770 8.010 -1.240 RESID 55 (T): N 110.800 110.800 115.739 -4.939 RESID 55 (T): HA 4.280 4.280 4.433 -0.153 RESID 55 (T): C 171.800 171.800 173.623 -1.823 RESID 55 (T): CA 58.400 58.400 61.908 -3.508 RESID 55 (T): CB 67.400 67.400 70.261 -2.861 RESID 55 (T): H 8.480 8.480 8.585 -0.105 RESID 56 (D): N 123.800 123.800 124.465 -0.665 RESID 56 (D): HA 4.480 4.480 4.717 -0.237 RESID 56 (D): C 173.200 173.200 176.535 -3.335 RESID 56 (D): CA 51.600 51.600 54.844 -3.244 RESID 56 (D): CB 39.100 39.100 41.008 -1.907 RESID 56 (D): H 7.450 7.450 8.146 -0.696 RESID 57 (Q): N 126.600 126.600 125.370 1.230 RESID 57 (Q): HA 3.800 3.800 4.031 -0.231 RESID 57 (Q): C 175.400 175.400 177.973 -2.573 RESID 57 (Q): CA 56.600 56.600 58.734 -2.134 RESID 57 (Q): CB 25.600 25.600 28.751 -3.151 RESID 57 (Q): H 8.880 8.880 8.796 0.084 RESID 58 (E): N 119.400 119.400 119.084 0.316 RESID 58 (E): HA 3.980 3.980 4.106 -0.126 RESID 58 (E): C 175.900 175.900 178.142 -2.242 RESID 58 (E): CA 56.900 56.900 59.760 -2.860 RESID 58 (E): CB 26.300 26.300 28.892 -2.592 RESID 58 (E): H 8.220 8.220 8.850 -0.630 RESID 59 (A): N 123.300 123.300 121.549 1.751 RESID 59 (A): HA 4.100 4.100 4.177 -0.077 RESID 59 (A): C 177.400 177.400 180.011 -2.611 RESID 59 (A): CA 51.900 51.900 54.698 -2.798 RESID 59 (A): CB 15.900 15.900 18.215 -2.315 RESID 59 (A): H 7.710 7.710 7.513 0.197 RESID 60 (I): N 117.300 117.300 119.746 -2.446 RESID 60 (I): HA 3.500 3.500 3.518 -0.018 RESID 60 (I): C 175.100 175.100 177.990 -2.890 RESID 60 (I): CA 63.800 63.800 65.385 -1.585 RESID 60 (I): CB 34.800 34.800 38.047 -3.248 RESID 60 (I): H 8.130 8.130 8.178 -0.048 RESID 61 (Q): N 118.800 118.800 118.927 -0.127 RESID 61 (Q): HA 4.180 4.180 4.339 -0.159 RESID 61 (Q): C 175.900 175.900 178.196 -2.296 RESID 61 (Q): CA 56.300 56.300 58.753 -2.453 RESID 61 (Q): CB 25.000 25.000 27.924 -2.925 RESID 61 (Q): H 8.000 8.000 8.610 -0.610 RESID 62 (D): N 121.000 121.000 121.331 -0.331 RESID 62 (D): HA 4.390 4.390 4.505 -0.115 RESID 62 (D): C 177.200 177.200 178.505 -1.305 RESID 62 (D): CA 55.000 55.000 57.166 -2.166 RESID 62 (D): CB 37.900 37.900 41.076 -3.176 RESID 62 (D): H 8.020 8.020 8.247 -0.227 RESID 63 (L): N 120.700 120.700 121.834 -1.134 RESID 63 (L): HA 4.200 4.200 4.110 0.090 RESID 63 (L): C 175.600 175.600 178.594 -2.994 RESID 63 (L): CA 55.400 55.400 58.179 -2.779 RESID 63 (L): CB 39.400 39.400 41.380 -1.980 RESID 63 (L): H 8.220 8.220 8.131 0.089 RESID 64 (W): N 122.400 122.400 119.042 3.358 RESID 64 (W): HA 4.030 4.030 4.121 -0.091 RESID 64 (W): C 173.500 173.500 178.816 -5.316 RESID 64 (W): CA 56.200 56.200 59.923 -3.723 RESID 64 (W): CB 26.800 26.800 29.082 -2.282 RESID 64 (W): H 8.890 8.890 8.402 0.488 RESID 65 (Q): N 116.700 116.700 117.302 -0.602 RESID 65 (Q): HA 3.290 3.290 4.142 -0.852 RESID 65 (Q): C 176.200 176.200 178.522 -2.322 RESID 65 (Q): CA 55.900 55.900 57.966 -2.066 RESID 65 (Q): CB 24.700 24.700 27.886 -3.186 RESID 65 (Q): H 8.310 8.310 8.642 -0.332 RESID 66 (W): N 119.500 119.500 119.197 0.303 RESID 66 (W): HA 4.010 4.010 4.567 -0.557 RESID 66 (W): C 175.100 175.100 177.494 -2.394 RESID 66 (W): CA 58.100 58.100 59.122 -1.022 RESID 66 (W): CB 24.600 24.600 29.815 -5.215 RESID 66 (W): H 7.750 7.750 8.156 -0.406 RESID 67 (R): N 122.300 122.300 119.216 3.084 RESID 67 (R): HA 4.050 4.050 4.257 -0.207 RESID 67 (R): C 177.800 177.800 177.747 0.053 RESID 67 (R): CA 56.500 56.500 58.185 -1.685 RESID 67 (R): CB 25.300 25.300 30.519 -5.219 RESID 67 (R): H 8.640 8.640 7.575 1.065 RESID 68 (K): N 118.400 118.400 120.032 -1.632 RESID 68 (K): HA 3.390 3.390 4.263 -0.873 RESID 68 (K): C 173.800 173.800 176.152 -2.352 RESID 68 (K): CA 55.500 55.500 56.773 -1.273 RESID 68 (K): CB 28.000 28.000 31.460 -3.460 RESID 68 (K): H 7.860 7.860 8.144 -0.284 RESID 69 (S): N 114.500 114.500 113.314 1.186 RESID 69 (S): HA 4.200 4.200 4.471 -0.271 RESID 69 (S): C 170.300 170.300 173.131 -2.831 RESID 69 (S): CA 55.700 55.700 58.222 -2.522 RESID 69 (S): CB 61.500 61.500 63.495 -1.995 RESID 69 (S): H 7.060 7.060 8.062 -1.002 N HA C CA CB H RESID 3 (S): 2.984 -0.489 -2.622 -2.182 -3.874 0.371 RESID 4 (F): -3.238 -0.167 -2.117 -3.382 -3.272 -0.574 RESID 5 (K): 1.541 -0.341 -2.013 -2.352 -3.579 0.141 RESID 6 (K): 1.910 ----- -2.928 -2.637 ----- -0.431 RESID 7 (Q): -0.091 0.255 -2.728 -3.331 -1.828 0.098 RESID 8 (E): 0.629 -0.050 -3.308 -3.975 -2.227 -0.015 RESID 9 (K): -1.358 -0.405 -2.398 -2.580 -3.698 -0.210 RESID 10 (T): 1.944 -0.214 -2.285 -3.173 -3.372 0.399 RESID 11 (P): ----- -0.439 -2.492 -2.301 -2.847 ----- RESID 12 (K): -2.479 -0.453 ----- -2.542 -4.430 -0.086 RESID 13 (T): -2.610 -0.295 -2.822 -4.451 -1.279 -0.184 RESID 14 (P): ----- -0.200 -2.513 -2.650 -3.614 ----- RESID 15 (K): 1.630 -0.277 ----- -2.364 -2.839 -0.024 RESID 16 (G): 3.880 ----- -3.201 -2.741 ----- 0.762 RESID 17 (P): ----- -0.045 -1.644 -3.881 -2.960 ----- RESID 18 (S): 8.992 0.036 -2.738 -2.819 -2.444 0.643 RESID 19 (S): 0.383 -0.130 -3.373 -1.782 -2.433 0.436 RESID 20 (V): -2.317 -0.149 -2.855 -1.961 -2.564 -0.195 RESID 21 (E): -0.424 -0.196 -2.454 -2.598 -2.883 -0.609 RESID 22 (D): 0.180 -0.079 -2.561 -2.903 -2.884 -0.118 RESID 23 (I): 0.432 -0.437 -2.995 -2.713 -3.482 0.401 RESID 24 (K): 0.419 -0.931 -3.953 -1.995 -2.182 -0.281 RESID 25 (A): -2.514 -0.166 -1.178 -2.864 -3.637 -0.667 RESID 26 (K): 1.375 -0.025 -1.500 -2.760 -2.641 -0.593 RESID 27 (M): 1.345 -0.055 -2.467 0.124 -1.205 0.343 RESID 28 (Q): 1.323 0.006 -3.203 -1.653 -1.960 1.081 RESID 29 (A): -1.568 0.147 -2.411 -2.901 -3.353 -0.313 RESID 30 (S): -1.816 -0.007 ----- -3.488 -2.915 -0.219 RESID 31 (I): 0.206 0.101 -2.734 -3.291 -3.349 0.320 RESID 32 (E): 4.349 -0.145 -2.758 -1.681 -2.976 0.202 RESID 33 (K): -2.009 -0.008 -3.379 -3.298 -3.954 -0.477 RESID 34 (G): -1.414 ----- -2.858 -3.091 ----- -0.106 RESID 35 (G): 1.899 ----- -4.472 -3.296 ----- -0.081 RESID 36 (S): -3.527 -0.045 -3.249 -3.605 -1.920 0.054 RESID 37 (L): 1.401 0.163 -0.987 -1.085 0.046 0.027 RESID 38 (P): ----- -0.340 -1.644 -1.293 -2.642 ----- RESID 39 (K): 2.419 0.137 -4.789 -3.757 -1.536 0.478 RESID 40 (V): -1.396 -0.089 -2.580 -2.407 -2.014 -0.588 RESID 41 (E): 2.604 -0.282 -3.207 -2.014 -0.928 -0.173 RESID 42 (A): -4.541 -0.451 -2.136 -2.106 -2.735 0.161 RESID 43 (K): -6.386 -0.027 -2.460 -4.028 -2.393 -1.232 RESID 44 (F): 2.040 -0.313 -4.036 -1.443 -2.725 0.162 RESID 45 (I): 0.309 -0.221 -2.893 -2.259 -2.715 -0.312 RESID 46 (N): -3.148 -0.074 -3.628 -2.751 -2.738 -0.837 RESID 47 (Y): 0.790 0.036 -3.296 -3.750 -3.153 -0.247 RESID 48 (V): -2.378 -0.014 -1.194 -2.896 -2.917 -0.269 RESID 49 (K): 1.904 -0.325 -1.839 -1.272 -2.192 -0.245 RESID 50 (N): -2.038 -0.150 -2.886 -2.649 -2.398 0.512 RESID 51 (C): -2.286 ----- -2.477 -2.913 -2.946 0.295 RESID 52 (F): -5.168 -0.077 -2.221 -2.031 -4.748 -0.755 RESID 53 (R): -9.151 ----- -2.986 -2.118 -4.635 -0.050 RESID 54 (M): -3.297 -0.273 -3.664 -1.018 -1.015 -1.240 RESID 55 (T): -4.939 -0.153 -1.823 -3.508 -2.861 -0.105 RESID 56 (D): -0.665 -0.237 -3.335 -3.244 -1.907 -0.696 RESID 57 (Q): 1.230 -0.231 -2.573 -2.134 -3.151 0.084 RESID 58 (E): 0.316 -0.126 -2.242 -2.860 -2.592 -0.630 RESID 59 (A): 1.751 -0.077 -2.611 -2.798 -2.315 0.197 RESID 60 (I): -2.446 -0.018 -2.890 -1.585 -3.248 -0.048 RESID 61 (Q): -0.127 -0.159 -2.296 -2.453 -2.925 -0.610 RESID 62 (D): -0.331 -0.115 -1.305 -2.166 -3.176 -0.227 RESID 63 (L): -1.134 0.090 -2.994 -2.779 -1.980 0.089 RESID 64 (W): 3.358 -0.091 -5.316 -3.723 -2.282 0.488 RESID 65 (Q): -0.602 -0.852 -2.322 -2.066 -3.186 -0.332 RESID 66 (W): 0.303 -0.557 -2.394 -1.022 -5.215 -0.406 RESID 67 (R): 3.084 -0.207 0.053 -1.685 -5.219 1.065 RESID 68 (K): -1.632 -0.873 -2.352 -1.273 -3.460 -0.284 RESID 69 (S): 1.186 -0.271 -2.831 -2.522 -1.995 -1.002 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 64 Average Difference: 0.254 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 65 Average Difference: 0.192 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 2.782 ppm Count: 65 Average Difference: 2.639 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 2.698 ppm Count: 68 Average Difference: 2.561 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 2.954 ppm Count: 64 Average Difference: 2.794 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 64 Average Difference: 0.109 +/- 0.479 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 121.056 1.344 RESID 2 (E): HA 4.130 4.130 4.298 -0.168 RESID 2 (E): C 173.800 173.800 176.625 -2.825 RESID 2 (E): CA 54.100 54.100 55.996 -1.896 RESID 2 (E): CB 27.300 27.300 29.932 -2.632 RESID 2 (E): H 8.490 8.490 8.623 -0.133 RESID 3 (S): N 116.300 116.300 115.750 0.550 RESID 3 (S): HA 4.240 4.240 4.251 -0.011 RESID 3 (S): C 171.500 171.500 174.562 -3.062 RESID 3 (S): CA 55.800 55.800 58.709 -2.909 RESID 3 (S): CB 60.900 60.900 63.370 -2.470 RESID 3 (S): H 8.210 8.210 7.565 0.645 RESID 4 (F): N 121.700 121.700 119.595 2.105 RESID 4 (F): HA 4.480 4.480 4.231 0.249 RESID 4 (F): C 172.800 172.800 175.760 -2.960 RESID 4 (F): CA 55.000 55.000 58.789 -3.789 RESID 4 (F): CB 36.500 36.500 38.500 -2.000 RESID 4 (F): H 8.040 8.040 7.680 0.360 RESID 5 (K): N 122.600 122.600 119.926 2.674 RESID 5 (K): HA 4.120 4.120 4.473 -0.353 RESID 5 (K): C 173.400 173.400 176.541 -3.141 RESID 5 (K): CA 53.400 53.400 56.291 -2.891 RESID 5 (K): CB 30.100 30.100 33.351 -3.251 RESID 5 (K): H 7.990 7.990 8.431 -0.441 RESID 6 (K): N 122.800 122.800 122.202 0.598 RESID 6 (K): C 173.700 173.700 176.385 -2.685 RESID 6 (K): CA 53.700 53.700 57.288 -3.588 RESID 6 (K): H 8.160 8.160 7.916 0.244 RESID 7 (Q): N 120.800 120.800 122.464 -1.664 RESID 7 (Q): HA 4.530 4.530 4.446 0.084 RESID 7 (Q): C 173.600 173.600 176.673 -3.073 RESID 7 (Q): CA 53.700 53.700 56.692 -2.992 RESID 7 (Q): CB 27.300 27.300 29.457 -2.157 RESID 7 (Q): H 8.240 8.240 8.621 -0.381 RESID 8 (E): N 121.400 121.400 121.044 0.356 RESID 8 (E): HA 4.200 4.200 4.240 -0.040 RESID 8 (E): C 173.100 173.100 177.006 -3.906 RESID 8 (E): CA 52.900 52.900 57.541 -4.641 RESID 8 (E): CB 27.600 27.600 29.917 -2.317 RESID 8 (E): H 8.270 8.270 8.701 -0.431 RESID 9 (K): N 123.000 123.000 118.948 4.052 RESID 9 (K): HA 4.240 4.240 4.132 0.108 RESID 9 (K): C 173.700 173.700 175.322 -1.622 RESID 9 (K): CA 53.500 53.500 57.260 -3.760 RESID 9 (K): CB 30.100 30.100 31.080 -0.980 RESID 9 (K): H 8.390 8.390 8.420 -0.030 RESID 10 (T): N 117.900 117.900 111.560 6.340 RESID 10 (T): HA 4.450 4.450 4.549 -0.099 RESID 10 (T): C 170.000 170.000 172.638 -2.638 RESID 10 (T): CA 57.000 57.000 60.181 -3.182 RESID 10 (T): CB 66.800 66.800 69.716 -2.916 RESID 10 (T): H 8.140 8.140 7.852 0.288 RESID 11 (P): HA 4.310 4.310 4.724 -0.414 RESID 11 (P): C 173.800 173.800 176.054 -2.254 RESID 11 (P): CA 60.400 60.400 62.625 -2.225 RESID 11 (P): CB 29.300 29.300 32.779 -3.479 RESID 12 (K): N 121.700 121.700 120.528 1.172 RESID 12 (K): HA 4.210 4.210 4.594 -0.384 RESID 12 (K): CA 53.500 53.500 55.701 -2.201 RESID 12 (K): CB 30.200 30.200 34.660 -4.460 RESID 12 (K): H 8.380 8.380 8.431 -0.051 RESID 13 (T): N 115.600 115.600 117.895 -2.295 RESID 13 (T): HA 4.360 4.360 4.675 -0.315 RESID 13 (T): C 169.800 169.800 172.535 -2.735 RESID 13 (T): CA 55.800 55.800 60.405 -4.605 RESID 13 (T): CB 67.800 67.800 69.134 -1.334 RESID 13 (T): H 7.940 7.940 8.287 -0.347 RESID 14 (P): HA 4.390 4.390 4.574 -0.184 RESID 14 (P): C 174.000 174.000 175.745 -1.745 RESID 14 (P): CA 60.300 60.300 62.752 -2.451 RESID 14 (P): CB 29.200 29.200 31.887 -2.688 RESID 15 (K): N 121.700 121.700 124.600 -2.900 RESID 15 (K): HA 4.210 4.210 4.522 -0.312 RESID 15 (K): CA 53.500 53.500 55.480 -1.980 RESID 15 (K): CB 30.300 30.300 34.123 -3.823 RESID 15 (K): H 8.360 8.360 8.249 0.111 RESID 16 (G): N 110.100 110.100 109.451 0.649 RESID 16 (G): C 168.900 168.900 173.451 -4.551 RESID 16 (G): CA 41.700 41.700 44.438 -2.738 RESID 16 (G): H 8.220 8.220 8.495 -0.275 RESID 17 (P): HA 4.380 4.380 4.491 -0.111 RESID 17 (P): C 174.600 174.600 176.076 -1.476 RESID 17 (P): CA 60.500 60.500 62.216 -1.716 RESID 17 (P): CB 29.400 29.400 32.607 -3.207 RESID 18 (S): N 116.500 116.500 113.315 3.185 RESID 18 (S): HA 4.420 4.420 4.332 0.088 RESID 18 (S): C 171.300 171.300 175.206 -3.906 RESID 18 (S): CA 55.900 55.900 59.526 -3.626 RESID 18 (S): CB 61.400 61.400 63.433 -2.033 RESID 18 (S): H 8.520 8.520 8.170 0.350 RESID 19 (S): N 117.700 117.700 115.887 1.813 RESID 19 (S): HA 4.370 4.370 4.537 -0.167 RESID 19 (S): C 172.600 172.600 176.149 -3.549 RESID 19 (S): CA 55.500 55.500 56.258 -0.758 RESID 19 (S): CB 61.400 61.400 64.014 -2.614 RESID 19 (S): H 8.490 8.490 7.567 0.923 RESID 20 (V): N 120.500 120.500 122.181 -1.681 RESID 20 (V): HA 3.490 3.490 3.768 -0.278 RESID 20 (V): C 174.300 174.300 177.162 -2.862 RESID 20 (V): CA 63.500 63.500 64.951 -1.451 RESID 20 (V): CB 28.900 28.900 31.215 -2.315 RESID 20 (V): H 8.310 8.310 8.677 -0.367 RESID 21 (E): N 118.700 118.700 119.077 -0.377 RESID 21 (E): HA 3.630 3.630 3.869 -0.239 RESID 21 (E): C 176.300 176.300 178.465 -2.165 RESID 21 (E): CA 56.900 56.900 58.939 -2.039 RESID 21 (E): CB 25.900 25.900 28.703 -2.804 RESID 21 (E): H 8.110 8.110 7.614 0.496 RESID 22 (D): N 120.400 120.400 119.992 0.408 RESID 22 (D): HA 4.260 4.260 4.337 -0.077 RESID 22 (D): C 175.600 175.600 178.255 -2.655 RESID 22 (D): CA 54.200 54.200 57.370 -3.170 RESID 22 (D): CB 37.900 37.900 40.639 -2.739 RESID 22 (D): H 7.810 7.810 7.874 -0.064 RESID 23 (I): N 120.900 120.900 120.384 0.516 RESID 23 (I): HA 3.100 3.100 3.762 -0.662 RESID 23 (I): C 175.100 175.100 178.139 -3.039 RESID 23 (I): CA 62.300 62.300 64.131 -1.831 RESID 23 (I): CB 34.300 34.300 37.710 -3.410 RESID 23 (I): H 7.670 7.670 7.623 0.047 RESID 24 (K): N 120.000 120.000 120.254 -0.254 RESID 24 (K): HA 3.090 3.090 4.178 -1.088 RESID 24 (K): C 175.400 175.400 179.821 -4.421 RESID 24 (K): CA 57.400 57.400 59.217 -1.817 RESID 24 (K): CB 29.600 29.600 31.227 -1.627 RESID 24 (K): H 8.060 8.060 8.033 0.027 RESID 25 (A): N 119.000 119.000 122.883 -3.883 RESID 25 (A): HA 4.030 4.030 4.234 -0.204 RESID 25 (A): C 178.700 178.700 179.705 -1.005 RESID 25 (A): CA 52.300 52.300 55.389 -3.089 RESID 25 (A): CB 14.700 14.700 18.391 -3.691 RESID 25 (A): H 7.410 7.410 8.383 -0.973 RESID 26 (K): N 120.100 120.100 118.580 1.520 RESID 26 (K): HA 4.050 4.050 4.107 -0.057 RESID 26 (K): C 177.600 177.600 179.176 -1.576 RESID 26 (K): CA 56.600 56.600 59.357 -2.757 RESID 26 (K): CB 29.600 29.600 32.379 -2.779 RESID 26 (K): H 7.760 7.760 8.289 -0.529 RESID 27 (M): N 120.900 120.900 120.666 0.234 RESID 27 (M): HA 4.220 4.220 4.265 -0.045 RESID 27 (M): C 175.900 175.900 178.399 -2.499 RESID 27 (M): CA 58.000 58.000 60.033 -2.033 RESID 27 (M): CB 30.600 30.600 33.034 -2.434 RESID 27 (M): H 8.620 8.620 8.717 -0.097 RESID 28 (Q): N 119.700 119.700 118.279 1.421 RESID 28 (Q): HA 4.040 4.040 3.995 0.045 RESID 28 (Q): C 175.500 175.500 178.726 -3.226 RESID 28 (Q): CA 56.700 56.700 58.308 -1.608 RESID 28 (Q): CB 25.700 25.700 27.812 -2.112 RESID 28 (Q): H 8.970 8.970 8.134 0.836 RESID 29 (A): N 120.900 120.900 122.616 -1.716 RESID 29 (A): HA 4.160 4.160 4.005 0.155 RESID 29 (A): C 177.500 177.500 180.003 -2.503 RESID 29 (A): CA 52.100 52.100 55.085 -2.985 RESID 29 (A): CB 14.800 14.800 18.225 -3.425 RESID 29 (A): H 7.940 7.940 8.399 -0.459 RESID 30 (S): N 112.900 112.900 115.253 -2.353 RESID 30 (S): HA 4.180 4.180 4.224 -0.044 RESID 30 (S): CA 58.900 58.900 62.919 -4.019 RESID 30 (S): CB 60.000 60.000 63.303 -3.303 RESID 30 (S): H 7.780 7.780 8.136 -0.356 RESID 31 (I): N 122.000 122.000 121.695 0.305 RESID 31 (I): HA 3.850 3.850 4.129 -0.279 RESID 31 (I): C 173.900 173.900 176.932 -3.032 RESID 31 (I): CA 61.500 61.500 63.147 -1.647 RESID 31 (I): CB 34.900 34.900 38.200 -3.300 RESID 31 (I): H 7.940 7.940 8.138 -0.198 RESID 32 (E): N 121.800 121.800 118.290 3.510 RESID 32 (E): HA 4.030 4.030 4.317 -0.287 RESID 32 (E): C 175.200 175.200 177.005 -1.805 RESID 32 (E): CA 56.300 56.300 57.111 -0.811 RESID 32 (E): CB 26.500 26.500 30.259 -3.759 RESID 32 (E): H 8.140 8.140 8.226 -0.086 RESID 33 (K): N 116.200 116.200 117.552 -1.352 RESID 33 (K): HA 4.380 4.380 4.533 -0.153 RESID 33 (K): C 173.800 173.800 176.472 -2.672 RESID 33 (K): CA 52.900 52.900 56.314 -3.414 RESID 33 (K): CB 29.500 29.500 33.688 -4.188 RESID 33 (K): H 7.350 7.350 8.099 -0.749 RESID 34 (G): N 107.400 107.400 106.961 0.439 RESID 34 (G): C 172.400 172.400 174.256 -1.856 RESID 34 (G): CA 42.600 42.600 45.181 -2.580 RESID 34 (G): H 7.830 7.830 7.833 -0.003 RESID 35 (G): N 109.200 109.200 110.329 -1.129 RESID 35 (G): C 169.500 169.500 174.752 -5.252 RESID 35 (G): CA 41.600 41.600 44.555 -2.955 RESID 35 (G): H 8.330 8.330 8.147 0.183 RESID 36 (S): N 112.700 112.700 114.935 -2.235 RESID 36 (S): HA 4.610 4.610 4.045 0.565 RESID 36 (S): C 171.000 171.000 173.363 -2.363 RESID 36 (S): CA 54.000 54.000 58.770 -4.770 RESID 36 (S): CB 62.300 62.300 63.365 -1.065 RESID 36 (S): H 8.150 8.150 8.484 -0.334 RESID 37 (L): N 122.700 122.700 117.843 4.857 RESID 37 (L): HA 4.160 4.160 3.550 0.610 RESID 37 (L): C 173.600 173.600 174.670 -1.070 RESID 37 (L): CA 53.400 53.400 54.632 -1.232 RESID 37 (L): CB 40.500 40.500 40.696 -0.196 RESID 37 (L): H 8.380 8.380 8.082 0.298 RESID 38 (P): HA 4.270 4.270 4.662 -0.392 RESID 38 (P): C 174.400 174.400 177.093 -2.693 RESID 38 (P): CA 61.400 61.400 62.161 -0.761 RESID 38 (P): CB 29.800 29.800 32.777 -2.977 RESID 39 (K): N 122.300 122.300 120.440 1.860 RESID 39 (K): HA 4.380 4.380 4.413 -0.033 RESID 39 (K): C 172.300 172.300 176.778 -4.478 RESID 39 (K): CA 53.700 53.700 57.123 -3.422 RESID 39 (K): CB 31.300 31.300 32.998 -1.698 RESID 39 (K): H 8.920 8.920 8.475 0.445 RESID 40 (V): N 118.500 118.500 121.812 -3.312 RESID 40 (V): HA 4.280 4.280 4.016 0.264 RESID 40 (V): C 173.600 173.600 176.764 -3.164 RESID 40 (V): CA 58.100 58.100 63.048 -4.948 RESID 40 (V): CB 31.400 31.400 32.469 -1.069 RESID 40 (V): H 7.000 7.000 7.967 -0.967 RESID 41 (E): N 131.800 131.800 128.492 3.308 RESID 41 (E): HA 3.950 3.950 3.592 0.358 RESID 41 (E): C 174.700 174.700 178.205 -3.505 RESID 41 (E): CA 57.700 57.700 59.966 -2.266 RESID 41 (E): CB 27.100 27.100 29.543 -2.443 RESID 41 (E): H 8.820 8.820 9.108 -0.288 RESID 42 (A): N 117.700 117.700 120.519 -2.819 RESID 42 (A): HA 3.790 3.790 4.105 -0.315 RESID 42 (A): C 178.000 178.000 179.743 -1.743 RESID 42 (A): CA 52.900 52.900 54.815 -1.915 RESID 42 (A): CB 15.400 15.400 18.149 -2.749 RESID 42 (A): H 8.630 8.630 8.493 0.137 RESID 43 (K): N 113.500 113.500 119.922 -6.422 RESID 43 (K): HA 4.090 4.090 4.424 -0.334 RESID 43 (K): C 176.600 176.600 179.185 -2.585 RESID 43 (K): CA 55.200 55.200 58.996 -3.796 RESID 43 (K): CB 30.000 30.000 32.425 -2.425 RESID 43 (K): H 6.530 6.530 7.608 -1.078 RESID 44 (F): N 123.600 123.600 121.444 2.156 RESID 44 (F): HA 3.940 3.940 4.338 -0.398 RESID 44 (F): C 173.300 173.300 177.286 -3.986 RESID 44 (F): CA 60.300 60.300 61.413 -1.113 RESID 44 (F): CB 36.700 36.700 39.099 -2.399 RESID 44 (F): H 8.610 8.610 8.489 0.121 RESID 45 (I): N 119.600 119.600 119.463 0.137 RESID 45 (I): HA 3.370 3.370 3.321 0.049 RESID 45 (I): C 174.700 174.700 177.470 -2.770 RESID 45 (I): CA 63.500 63.500 65.871 -2.371 RESID 45 (I): CB 35.000 35.000 37.637 -2.637 RESID 45 (I): H 8.690 8.690 8.516 0.174 RESID 46 (N): N 115.900 115.900 119.095 -3.195 RESID 46 (N): HA 4.250 4.250 4.299 -0.049 RESID 46 (N): C 173.800 173.800 177.404 -3.604 RESID 46 (N): CA 53.800 53.800 56.380 -2.580 RESID 46 (N): CB 35.600 35.600 38.251 -2.651 RESID 46 (N): H 7.320 7.320 8.048 -0.728 RESID 47 (Y): N 120.900 120.900 122.815 -1.915 RESID 47 (Y): HA 4.290 4.290 4.132 0.158 RESID 47 (Y): C 174.400 174.400 177.894 -3.494 RESID 47 (Y): CA 58.200 58.200 61.896 -3.696 RESID 47 (Y): CB 35.800 35.800 38.602 -2.802 RESID 47 (Y): H 7.840 7.840 8.416 -0.576 RESID 48 (V): N 117.800 117.800 119.484 -1.684 RESID 48 (V): HA 3.470 3.470 3.194 0.276 RESID 48 (V): C 176.300 176.300 177.588 -1.288 RESID 48 (V): CA 63.800 63.800 66.689 -2.889 RESID 48 (V): CB 28.400 28.400 31.375 -2.975 RESID 48 (V): H 8.260 8.260 8.334 -0.074 RESID 49 (K): N 119.700 119.700 118.311 1.389 RESID 49 (K): HA 3.950 3.950 4.108 -0.158 RESID 49 (K): C 176.400 176.400 178.752 -2.352 RESID 49 (K): CA 57.600 57.600 59.175 -1.575 RESID 49 (K): CB 29.900 29.900 32.070 -2.170 RESID 49 (K): H 8.070 8.070 8.079 -0.009 RESID 50 (N): N 115.600 115.600 116.846 -1.246 RESID 50 (N): HA 4.350 4.350 4.480 -0.130 RESID 50 (N): C 174.100 174.100 176.767 -2.667 RESID 50 (N): CA 53.000 53.000 55.305 -2.305 RESID 50 (N): CB 36.300 36.300 38.547 -2.247 RESID 50 (N): H 8.080 8.080 7.819 0.261 RESID 51 (C): N 115.800 115.800 116.728 -0.928 RESID 51 (C): C 172.800 172.800 174.144 -1.344 RESID 51 (C): CA 58.800 58.800 61.791 -2.991 RESID 51 (C): CB 24.200 24.200 28.240 -4.040 RESID 51 (C): H 8.480 8.480 7.670 0.810 RESID 52 (F): N 112.700 112.700 117.297 -4.597 RESID 52 (F): HA 4.620 4.620 4.482 0.138 RESID 52 (F): C 171.900 171.900 174.407 -2.507 RESID 52 (F): CA 54.600 54.600 58.608 -4.008 RESID 52 (F): CB 36.900 36.900 40.013 -3.113 RESID 52 (F): H 7.230 7.230 8.234 -1.004 RESID 53 (R): N 114.500 114.500 117.694 -3.194 RESID 53 (R): C 172.000 172.000 174.889 -2.889 RESID 53 (R): CA 53.900 53.900 55.947 -2.047 RESID 53 (R): CB 23.500 23.500 32.016 -8.516 RESID 53 (R): H 7.200 7.200 8.129 -0.929 RESID 54 (M): N 116.800 116.800 117.095 -0.295 RESID 54 (M): HA 4.430 4.430 4.281 0.149 RESID 54 (M): C 172.600 172.600 175.741 -3.141 RESID 54 (M): CA 52.800 52.800 56.591 -3.791 RESID 54 (M): CB 31.500 31.500 31.863 -0.362 RESID 54 (M): H 6.770 6.770 8.223 -1.453 RESID 55 (T): N 110.800 110.800 112.052 -1.252 RESID 55 (T): HA 4.280 4.280 4.384 -0.104 RESID 55 (T): C 171.800 171.800 173.940 -2.140 RESID 55 (T): CA 58.400 58.400 61.563 -3.163 RESID 55 (T): CB 67.400 67.400 69.691 -2.291 RESID 55 (T): H 8.480 8.480 8.267 0.213 RESID 56 (D): N 123.800 123.800 124.083 -0.283 RESID 56 (D): HA 4.480 4.480 4.693 -0.213 RESID 56 (D): C 173.200 173.200 176.293 -3.093 RESID 56 (D): CA 51.600 51.600 54.992 -3.392 RESID 56 (D): CB 39.100 39.100 41.425 -2.325 RESID 56 (D): H 7.450 7.450 8.143 -0.693 RESID 57 (Q): N 126.600 126.600 125.833 0.767 RESID 57 (Q): HA 3.800 3.800 3.980 -0.180 RESID 57 (Q): C 175.400 175.400 177.199 -1.799 RESID 57 (Q): CA 56.600 56.600 58.966 -2.366 RESID 57 (Q): CB 25.600 25.600 28.680 -3.080 RESID 57 (Q): H 8.880 8.880 8.899 -0.019 RESID 58 (E): N 119.400 119.400 120.029 -0.629 RESID 58 (E): HA 3.980 3.980 4.042 -0.062 RESID 58 (E): C 175.900 175.900 177.959 -2.059 RESID 58 (E): CA 56.900 56.900 59.819 -2.919 RESID 58 (E): CB 26.300 26.300 28.862 -2.562 RESID 58 (E): H 8.220 8.220 8.648 -0.428 RESID 59 (A): N 123.300 123.300 121.366 1.934 RESID 59 (A): HA 4.100 4.100 4.207 -0.107 RESID 59 (A): C 177.400 177.400 180.080 -2.680 RESID 59 (A): CA 51.900 51.900 54.812 -2.912 RESID 59 (A): CB 15.900 15.900 18.239 -2.339 RESID 59 (A): H 7.710 7.710 7.389 0.321 RESID 60 (I): N 117.300 117.300 119.842 -2.542 RESID 60 (I): HA 3.500 3.500 3.722 -0.222 RESID 60 (I): C 175.100 175.100 177.931 -2.831 RESID 60 (I): CA 63.800 63.800 65.820 -2.020 RESID 60 (I): CB 34.800 34.800 38.053 -3.253 RESID 60 (I): H 8.130 8.130 8.370 -0.240 RESID 61 (Q): N 118.800 118.800 118.917 -0.117 RESID 61 (Q): HA 4.180 4.180 4.259 -0.079 RESID 61 (Q): C 175.900 175.900 178.247 -2.347 RESID 61 (Q): CA 56.300 56.300 58.828 -2.528 RESID 61 (Q): CB 25.000 25.000 27.957 -2.957 RESID 61 (Q): H 8.000 8.000 8.549 -0.549 RESID 62 (D): N 121.000 121.000 121.512 -0.512 RESID 62 (D): HA 4.390 4.390 4.491 -0.101 RESID 62 (D): C 177.200 177.200 178.751 -1.551 RESID 62 (D): CA 55.000 55.000 57.404 -2.404 RESID 62 (D): CB 37.900 37.900 41.097 -3.197 RESID 62 (D): H 8.020 8.020 8.150 -0.130 RESID 63 (L): N 120.700 120.700 120.490 0.210 RESID 63 (L): HA 4.200 4.200 4.272 -0.072 RESID 63 (L): C 175.600 175.600 179.684 -4.084 RESID 63 (L): CA 55.400 55.400 58.059 -2.659 RESID 63 (L): CB 39.400 39.400 42.184 -2.784 RESID 63 (L): H 8.220 8.220 8.499 -0.279 RESID 64 (W): N 122.400 122.400 119.059 3.341 RESID 64 (W): HA 4.030 4.030 3.765 0.265 RESID 64 (W): C 173.500 173.500 177.474 -3.974 RESID 64 (W): CA 56.200 56.200 60.287 -4.087 RESID 64 (W): CB 26.800 26.800 29.137 -2.337 RESID 64 (W): H 8.890 8.890 8.526 0.364 RESID 65 (Q): N 116.700 116.700 116.115 0.585 RESID 65 (Q): HA 3.290 3.290 4.049 -0.759 RESID 65 (Q): C 176.200 176.200 177.940 -1.740 RESID 65 (Q): CA 55.900 55.900 57.318 -1.418 RESID 65 (Q): CB 24.700 24.700 28.547 -3.847 RESID 65 (Q): H 8.310 8.310 8.153 0.157 RESID 66 (W): N 119.500 119.500 120.632 -1.132 RESID 66 (W): HA 4.010 4.010 4.477 -0.467 RESID 66 (W): C 175.100 175.100 176.518 -1.418 RESID 66 (W): CA 58.100 58.100 59.071 -0.971 RESID 66 (W): CB 24.600 24.600 29.940 -5.340 RESID 66 (W): H 7.750 7.750 8.396 -0.646 RESID 67 (R): N 122.300 122.300 116.580 5.720 RESID 67 (R): HA 4.050 4.050 4.285 -0.235 RESID 67 (R): C 177.800 177.800 176.417 1.383 RESID 67 (R): CA 56.500 56.500 56.934 -0.433 RESID 67 (R): CB 25.300 25.300 30.299 -5.000 RESID 67 (R): H 8.640 8.640 7.629 1.011 RESID 68 (K): N 118.400 118.400 118.646 -0.246 RESID 68 (K): HA 3.390 3.390 4.232 -0.842 RESID 68 (K): C 173.800 173.800 177.563 -3.763 RESID 68 (K): CA 55.500 55.500 57.274 -1.774 RESID 68 (K): CB 28.000 28.000 34.507 -6.506 RESID 68 (K): H 7.860 7.860 7.684 0.176 RESID 69 (S): N 114.500 114.500 118.479 -3.979 RESID 69 (S): HA 4.200 4.200 4.361 -0.161 RESID 69 (S): C 170.300 170.300 174.512 -4.212 RESID 69 (S): CA 55.700 55.700 58.381 -2.681 RESID 69 (S): CB 61.500 61.500 62.005 -0.505 RESID 69 (S): H 7.060 7.060 8.294 -1.234 N HA C CA CB H RESID 3 (S): 0.550 -0.011 -3.062 -2.909 -2.470 0.645 RESID 4 (F): 2.105 0.249 -2.960 -3.789 -2.000 0.360 RESID 5 (K): 2.674 -0.353 -3.141 -2.891 -3.251 -0.441 RESID 6 (K): 0.598 ----- -2.685 -3.588 ----- 0.244 RESID 7 (Q): -1.664 0.084 -3.073 -2.992 -2.157 -0.381 RESID 8 (E): 0.356 -0.040 -3.906 -4.641 -2.317 -0.431 RESID 9 (K): 4.052 0.108 -1.622 -3.760 -0.980 -0.030 RESID 10 (T): 6.340 -0.099 -2.638 -3.182 -2.916 0.288 RESID 11 (P): ----- -0.414 -2.254 -2.225 -3.479 ----- RESID 12 (K): 1.172 -0.384 ----- -2.201 -4.460 -0.051 RESID 13 (T): -2.295 -0.315 -2.735 -4.605 -1.334 -0.347 RESID 14 (P): ----- -0.184 -1.745 -2.451 -2.688 ----- RESID 15 (K): -2.900 -0.312 ----- -1.980 -3.823 0.111 RESID 16 (G): 0.649 ----- -4.551 -2.738 ----- -0.275 RESID 17 (P): ----- -0.111 -1.476 -1.716 -3.207 ----- RESID 18 (S): 3.185 0.088 -3.906 -3.626 -2.033 0.350 RESID 19 (S): 1.813 -0.167 -3.549 -0.758 -2.614 0.923 RESID 20 (V): -1.681 -0.278 -2.862 -1.451 -2.315 -0.367 RESID 21 (E): -0.377 -0.239 -2.165 -2.039 -2.804 0.496 RESID 22 (D): 0.408 -0.077 -2.655 -3.170 -2.739 -0.064 RESID 23 (I): 0.516 -0.662 -3.039 -1.831 -3.410 0.047 RESID 24 (K): -0.254 -1.088 -4.421 -1.817 -1.627 0.027 RESID 25 (A): -3.883 -0.204 -1.005 -3.089 -3.691 -0.973 RESID 26 (K): 1.520 -0.057 -1.576 -2.757 -2.779 -0.529 RESID 27 (M): 0.234 -0.045 -2.499 -2.033 -2.434 -0.097 RESID 28 (Q): 1.421 0.045 -3.226 -1.608 -2.112 0.836 RESID 29 (A): -1.716 0.155 -2.503 -2.985 -3.425 -0.459 RESID 30 (S): -2.353 -0.044 ----- -4.019 -3.303 -0.356 RESID 31 (I): 0.305 -0.279 -3.032 -1.647 -3.300 -0.198 RESID 32 (E): 3.510 -0.287 -1.805 -0.811 -3.759 -0.086 RESID 33 (K): -1.352 -0.153 -2.672 -3.414 -4.188 -0.749 RESID 34 (G): 0.439 ----- -1.856 -2.580 ----- -0.003 RESID 35 (G): -1.129 ----- -5.252 -2.955 ----- 0.183 RESID 36 (S): -2.235 0.565 -2.363 -4.770 -1.065 -0.334 RESID 37 (L): 4.857 0.610 -1.070 -1.232 -0.196 0.298 RESID 38 (P): ----- -0.392 -2.693 -0.761 -2.977 ----- RESID 39 (K): 1.860 -0.033 -4.478 -3.422 -1.698 0.445 RESID 40 (V): -3.312 0.264 -3.164 -4.948 -1.069 -0.967 RESID 41 (E): 3.308 0.358 -3.505 -2.266 -2.443 -0.288 RESID 42 (A): -2.819 -0.315 -1.743 -1.915 -2.749 0.137 RESID 43 (K): -6.422 -0.334 -2.585 -3.796 -2.425 -1.078 RESID 44 (F): 2.156 -0.398 -3.986 -1.113 -2.399 0.121 RESID 45 (I): 0.137 0.049 -2.770 -2.371 -2.637 0.174 RESID 46 (N): -3.195 -0.049 -3.604 -2.580 -2.651 -0.728 RESID 47 (Y): -1.915 0.158 -3.494 -3.696 -2.802 -0.576 RESID 48 (V): -1.684 0.276 -1.288 -2.889 -2.975 -0.074 RESID 49 (K): 1.389 -0.158 -2.352 -1.575 -2.170 -0.009 RESID 50 (N): -1.246 -0.130 -2.667 -2.305 -2.247 0.261 RESID 51 (C): -0.928 ----- -1.344 -2.991 -4.040 0.810 RESID 52 (F): -4.597 0.138 -2.507 -4.008 -3.113 -1.004 RESID 53 (R): -3.194 ----- -2.889 -2.047 -8.516 -0.929 RESID 54 (M): -0.295 0.149 -3.141 -3.791 -0.362 -1.453 RESID 55 (T): -1.252 -0.104 -2.140 -3.163 -2.291 0.213 RESID 56 (D): -0.283 -0.213 -3.093 -3.392 -2.325 -0.693 RESID 57 (Q): 0.767 -0.180 -1.799 -2.366 -3.080 -0.019 RESID 58 (E): -0.629 -0.062 -2.059 -2.919 -2.562 -0.428 RESID 59 (A): 1.934 -0.107 -2.680 -2.912 -2.339 0.321 RESID 60 (I): -2.542 -0.222 -2.831 -2.020 -3.253 -0.240 RESID 61 (Q): -0.117 -0.079 -2.347 -2.528 -2.957 -0.549 RESID 62 (D): -0.512 -0.101 -1.551 -2.404 -3.197 -0.130 RESID 63 (L): 0.210 -0.072 -4.084 -2.659 -2.784 -0.279 RESID 64 (W): 3.341 0.265 -3.974 -4.087 -2.337 0.364 RESID 65 (Q): 0.585 -0.759 -1.740 -1.418 -3.847 0.157 RESID 66 (W): -1.132 -0.467 -1.418 -0.971 -5.340 -0.646 RESID 67 (R): 5.720 -0.235 1.383 -0.433 -5.000 1.011 RESID 68 (K): -0.246 -0.842 -3.763 -1.774 -6.506 0.176 RESID 69 (S): -3.979 -0.161 -4.212 -2.681 -0.505 -1.234 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 64 Average Difference: 0.042 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 65 Average Difference: 0.133 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 2.885 ppm Count: 65 Average Difference: 2.687 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 2.814 ppm Count: 68 Average Difference: 2.623 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 3.113 ppm Count: 64 Average Difference: 2.830 +/- 1.307 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 64 Average Difference: 0.135 +/- 0.522 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 122.376 0.024 RESID 2 (E): HA 4.130 4.130 4.338 -0.208 RESID 2 (E): C 173.800 173.800 176.921 -3.121 RESID 2 (E): CA 54.100 54.100 56.691 -2.591 RESID 2 (E): CB 27.300 27.300 30.166 -2.866 RESID 2 (E): H 8.490 8.490 8.293 0.197 RESID 3 (S): N 116.300 116.300 119.954 -3.654 RESID 3 (S): HA 4.240 4.240 4.596 -0.356 RESID 3 (S): C 171.500 171.500 173.573 -2.073 RESID 3 (S): CA 55.800 55.800 58.826 -3.026 RESID 3 (S): CB 60.900 60.900 61.944 -1.044 RESID 3 (S): H 8.210 8.210 8.803 -0.593 RESID 4 (F): N 121.700 121.700 122.511 -0.811 RESID 4 (F): HA 4.480 4.480 4.745 -0.265 RESID 4 (F): C 172.800 172.800 174.339 -1.539 RESID 4 (F): CA 55.000 55.000 58.416 -3.416 RESID 4 (F): CB 36.500 36.500 41.945 -5.445 RESID 4 (F): H 8.040 8.040 7.729 0.311 RESID 5 (K): N 122.600 122.600 121.981 0.619 RESID 5 (K): HA 4.120 4.120 4.373 -0.253 RESID 5 (K): C 173.400 173.400 174.703 -1.303 RESID 5 (K): CA 53.400 53.400 56.440 -3.040 RESID 5 (K): CB 30.100 30.100 34.066 -3.966 RESID 5 (K): H 7.990 7.990 7.861 0.129 RESID 6 (K): N 122.800 122.800 119.891 2.909 RESID 6 (K): C 173.700 173.700 174.776 -1.076 RESID 6 (K): CA 53.700 53.700 55.329 -1.629 RESID 6 (K): H 8.160 8.160 7.364 0.796 RESID 7 (Q): N 120.800 120.800 120.653 0.147 RESID 7 (Q): HA 4.530 4.530 4.354 0.176 RESID 7 (Q): C 173.600 173.600 175.446 -1.846 RESID 7 (Q): CA 53.700 53.700 55.919 -2.219 RESID 7 (Q): CB 27.300 27.300 30.822 -3.522 RESID 7 (Q): H 8.240 8.240 8.489 -0.249 RESID 8 (E): N 121.400 121.400 122.688 -1.288 RESID 8 (E): HA 4.200 4.200 4.577 -0.377 RESID 8 (E): C 173.100 173.100 176.313 -3.213 RESID 8 (E): CA 52.900 52.900 55.870 -2.970 RESID 8 (E): CB 27.600 27.600 30.154 -2.554 RESID 8 (E): H 8.270 8.270 8.782 -0.512 RESID 9 (K): N 123.000 123.000 119.053 3.947 RESID 9 (K): HA 4.240 4.240 4.435 -0.195 RESID 9 (K): C 173.700 173.700 176.665 -2.965 RESID 9 (K): CA 53.500 53.500 55.938 -2.438 RESID 9 (K): CB 30.100 30.100 32.041 -1.941 RESID 9 (K): H 8.390 8.390 8.072 0.318 RESID 10 (T): N 117.900 117.900 114.099 3.801 RESID 10 (T): HA 4.450 4.450 4.714 -0.264 RESID 10 (T): C 170.000 170.000 173.017 -3.017 RESID 10 (T): CA 57.000 57.000 59.544 -2.543 RESID 10 (T): CB 66.800 66.800 68.678 -1.878 RESID 10 (T): H 8.140 8.140 7.460 0.680 RESID 11 (P): HA 4.310 4.310 4.450 -0.140 RESID 11 (P): C 173.800 173.800 176.320 -2.520 RESID 11 (P): CA 60.400 60.400 63.043 -2.643 RESID 11 (P): CB 29.300 29.300 32.191 -2.891 RESID 12 (K): N 121.700 121.700 119.622 2.078 RESID 12 (K): HA 4.210 4.210 4.408 -0.198 RESID 12 (K): CA 53.500 53.500 56.411 -2.911 RESID 12 (K): CB 30.200 30.200 33.405 -3.205 RESID 12 (K): H 8.380 8.380 8.416 -0.036 RESID 13 (T): N 115.600 115.600 115.501 0.099 RESID 13 (T): HA 4.360 4.360 4.663 -0.303 RESID 13 (T): C 169.800 169.800 172.595 -2.795 RESID 13 (T): CA 55.800 55.800 60.013 -4.213 RESID 13 (T): CB 67.800 67.800 68.687 -0.887 RESID 13 (T): H 7.940 7.940 7.698 0.242 RESID 14 (P): HA 4.390 4.390 4.500 -0.110 RESID 14 (P): C 174.000 174.000 176.413 -2.413 RESID 14 (P): CA 60.300 60.300 62.946 -2.646 RESID 14 (P): CB 29.200 29.200 32.153 -2.953 RESID 15 (K): N 121.700 121.700 124.399 -2.699 RESID 15 (K): HA 4.210 4.210 4.570 -0.360 RESID 15 (K): CA 53.500 53.500 55.999 -2.499 RESID 15 (K): CB 30.300 30.300 34.962 -4.662 RESID 15 (K): H 8.360 8.360 8.418 -0.058 RESID 16 (G): N 110.100 110.100 110.682 -0.582 RESID 16 (G): C 168.900 168.900 172.584 -3.684 RESID 16 (G): CA 41.700 41.700 44.782 -3.082 RESID 16 (G): H 8.220 8.220 8.203 0.017 RESID 17 (P): HA 4.380 4.380 4.503 -0.123 RESID 17 (P): C 174.600 174.600 177.086 -2.486 RESID 17 (P): CA 60.500 60.500 62.479 -1.979 RESID 17 (P): CB 29.400 29.400 32.623 -3.223 RESID 18 (S): N 116.500 116.500 113.007 3.493 RESID 18 (S): HA 4.420 4.420 4.633 -0.213 RESID 18 (S): C 171.300 171.300 173.916 -2.616 RESID 18 (S): CA 55.900 55.900 58.583 -2.683 RESID 18 (S): CB 61.400 61.400 63.112 -1.712 RESID 18 (S): H 8.520 8.520 8.382 0.138 RESID 19 (S): N 117.700 117.700 113.602 4.098 RESID 19 (S): HA 4.370 4.370 4.399 -0.029 RESID 19 (S): C 172.600 172.600 173.878 -1.278 RESID 19 (S): CA 55.500 55.500 57.009 -1.509 RESID 19 (S): CB 61.400 61.400 63.997 -2.597 RESID 19 (S): H 8.490 8.490 7.015 1.475 RESID 20 (V): N 120.500 120.500 123.357 -2.857 RESID 20 (V): HA 3.490 3.490 3.628 -0.138 RESID 20 (V): C 174.300 174.300 176.692 -2.392 RESID 20 (V): CA 63.500 63.500 65.387 -1.887 RESID 20 (V): CB 28.900 28.900 31.716 -2.816 RESID 20 (V): H 8.310 8.310 8.705 -0.395 RESID 21 (E): N 118.700 118.700 118.499 0.201 RESID 21 (E): HA 3.630 3.630 3.854 -0.224 RESID 21 (E): C 176.300 176.300 177.841 -1.541 RESID 21 (E): CA 56.900 56.900 58.729 -1.829 RESID 21 (E): CB 25.900 25.900 28.454 -2.554 RESID 21 (E): H 8.110 8.110 8.132 -0.022 RESID 22 (D): N 120.400 120.400 120.099 0.301 RESID 22 (D): HA 4.260 4.260 4.343 -0.083 RESID 22 (D): C 175.600 175.600 178.135 -2.535 RESID 22 (D): CA 54.200 54.200 56.918 -2.718 RESID 22 (D): CB 37.900 37.900 40.651 -2.751 RESID 22 (D): H 7.810 7.810 8.032 -0.222 RESID 23 (I): N 120.900 120.900 120.546 0.354 RESID 23 (I): HA 3.100 3.100 3.585 -0.485 RESID 23 (I): C 175.100 175.100 177.844 -2.744 RESID 23 (I): CA 62.300 62.300 64.494 -2.194 RESID 23 (I): CB 34.300 34.300 37.872 -3.572 RESID 23 (I): H 7.670 7.670 7.391 0.279 RESID 24 (K): N 120.000 120.000 120.534 -0.534 RESID 24 (K): HA 3.090 3.090 4.049 -0.959 RESID 24 (K): C 175.400 175.400 178.877 -3.477 RESID 24 (K): CA 57.400 57.400 59.186 -1.786 RESID 24 (K): CB 29.600 29.600 31.480 -1.881 RESID 24 (K): H 8.060 8.060 7.998 0.062 RESID 25 (A): N 119.000 119.000 120.915 -1.915 RESID 25 (A): HA 4.030 4.030 4.019 0.012 RESID 25 (A): C 178.700 178.700 180.072 -1.372 RESID 25 (A): CA 52.300 52.300 55.189 -2.889 RESID 25 (A): CB 14.700 14.700 18.225 -3.525 RESID 25 (A): H 7.410 7.410 8.107 -0.697 RESID 26 (K): N 120.100 120.100 118.599 1.501 RESID 26 (K): HA 4.050 4.050 4.119 -0.069 RESID 26 (K): C 177.600 177.600 179.142 -1.542 RESID 26 (K): CA 56.600 56.600 58.800 -2.200 RESID 26 (K): CB 29.600 29.600 32.121 -2.521 RESID 26 (K): H 7.760 7.760 8.029 -0.269 RESID 27 (M): N 120.900 120.900 120.184 0.716 RESID 27 (M): HA 4.220 4.220 4.135 0.085 RESID 27 (M): C 175.900 175.900 178.167 -2.267 RESID 27 (M): CA 58.000 58.000 59.823 -1.823 RESID 27 (M): CB 30.600 30.600 32.570 -1.970 RESID 27 (M): H 8.620 8.620 8.270 0.350 RESID 28 (Q): N 119.700 119.700 118.295 1.405 RESID 28 (Q): HA 4.040 4.040 4.084 -0.044 RESID 28 (Q): C 175.500 175.500 178.593 -3.093 RESID 28 (Q): CA 56.700 56.700 57.740 -1.040 RESID 28 (Q): CB 25.700 25.700 27.399 -1.699 RESID 28 (Q): H 8.970 8.970 8.602 0.368 RESID 29 (A): N 120.900 120.900 122.768 -1.868 RESID 29 (A): HA 4.160 4.160 4.051 0.109 RESID 29 (A): C 177.500 177.500 179.770 -2.270 RESID 29 (A): CA 52.100 52.100 54.877 -2.777 RESID 29 (A): CB 14.800 14.800 18.116 -3.316 RESID 29 (A): H 7.940 7.940 8.378 -0.438 RESID 30 (S): N 112.900 112.900 115.698 -2.798 RESID 30 (S): HA 4.180 4.180 4.157 0.023 RESID 30 (S): CA 58.900 58.900 61.920 -3.020 RESID 30 (S): CB 60.000 60.000 63.140 -3.140 RESID 30 (S): H 7.780 7.780 7.972 -0.192 RESID 31 (I): N 122.000 122.000 120.549 1.451 RESID 31 (I): HA 3.850 3.850 3.886 -0.036 RESID 31 (I): C 173.900 173.900 177.017 -3.117 RESID 31 (I): CA 61.500 61.500 64.407 -2.907 RESID 31 (I): CB 34.900 34.900 37.731 -2.831 RESID 31 (I): H 7.940 7.940 8.209 -0.269 RESID 32 (E): N 121.800 121.800 119.363 2.437 RESID 32 (E): HA 4.030 4.030 4.263 -0.233 RESID 32 (E): C 175.200 175.200 177.222 -2.022 RESID 32 (E): CA 56.300 56.300 58.092 -1.792 RESID 32 (E): CB 26.500 26.500 30.037 -3.537 RESID 32 (E): H 8.140 8.140 7.646 0.494 RESID 33 (K): N 116.200 116.200 114.945 1.255 RESID 33 (K): HA 4.380 4.380 4.568 -0.188 RESID 33 (K): C 173.800 173.800 177.146 -3.346 RESID 33 (K): CA 52.900 52.900 55.722 -2.822 RESID 33 (K): CB 29.500 29.500 34.748 -5.248 RESID 33 (K): H 7.350 7.350 8.026 -0.676 RESID 34 (G): N 107.400 107.400 108.454 -1.054 RESID 34 (G): C 172.400 172.400 173.894 -1.494 RESID 34 (G): CA 42.600 42.600 44.851 -2.251 RESID 34 (G): H 7.830 7.830 8.415 -0.585 RESID 35 (G): N 109.200 109.200 109.390 -0.190 RESID 35 (G): C 169.500 169.500 174.189 -4.689 RESID 35 (G): CA 41.600 41.600 45.179 -3.579 RESID 35 (G): H 8.330 8.330 8.050 0.280 RESID 36 (S): N 112.700 112.700 115.926 -3.226 RESID 36 (S): HA 4.610 4.610 4.542 0.068 RESID 36 (S): C 171.000 171.000 173.907 -2.907 RESID 36 (S): CA 54.000 54.000 58.477 -4.477 RESID 36 (S): CB 62.300 62.300 63.632 -1.332 RESID 36 (S): H 8.150 8.150 8.492 -0.342 RESID 37 (L): N 122.700 122.700 124.957 -2.257 RESID 37 (L): HA 4.160 4.160 3.789 0.371 RESID 37 (L): C 173.600 173.600 175.941 -2.341 RESID 37 (L): CA 53.400 53.400 53.846 -0.446 RESID 37 (L): CB 40.500 40.500 41.250 -0.750 RESID 37 (L): H 8.380 8.380 7.973 0.407 RESID 38 (P): HA 4.270 4.270 4.575 -0.305 RESID 38 (P): C 174.400 174.400 175.931 -1.531 RESID 38 (P): CA 61.400 61.400 62.351 -0.951 RESID 38 (P): CB 29.800 29.800 33.636 -3.836 RESID 39 (K): N 122.300 122.300 118.552 3.748 RESID 39 (K): HA 4.380 4.380 4.435 -0.055 RESID 39 (K): C 172.300 172.300 176.683 -4.383 RESID 39 (K): CA 53.700 53.700 56.922 -3.222 RESID 39 (K): CB 31.300 31.300 33.140 -1.840 RESID 39 (K): H 8.920 8.920 8.348 0.572 RESID 40 (V): N 118.500 118.500 121.305 -2.805 RESID 40 (V): HA 4.280 4.280 4.330 -0.050 RESID 40 (V): C 173.600 173.600 176.522 -2.922 RESID 40 (V): CA 58.100 58.100 60.630 -2.530 RESID 40 (V): CB 31.400 31.400 33.417 -2.017 RESID 40 (V): H 7.000 7.000 7.781 -0.781 RESID 41 (E): N 131.800 131.800 129.499 2.301 RESID 41 (E): HA 3.950 3.950 3.792 0.158 RESID 41 (E): C 174.700 174.700 177.517 -2.817 RESID 41 (E): CA 57.700 57.700 59.698 -1.998 RESID 41 (E): CB 27.100 27.100 28.598 -1.498 RESID 41 (E): H 8.820 8.820 9.066 -0.246 RESID 42 (A): N 117.700 117.700 121.965 -4.265 RESID 42 (A): HA 3.790 3.790 4.072 -0.282 RESID 42 (A): C 178.000 178.000 180.058 -2.058 RESID 42 (A): CA 52.900 52.900 54.867 -1.967 RESID 42 (A): CB 15.400 15.400 18.006 -2.606 RESID 42 (A): H 8.630 8.630 8.457 0.173 RESID 43 (K): N 113.500 113.500 119.468 -5.968 RESID 43 (K): HA 4.090 4.090 4.103 -0.013 RESID 43 (K): C 176.600 176.600 178.919 -2.319 RESID 43 (K): CA 55.200 55.200 58.961 -3.760 RESID 43 (K): CB 30.000 30.000 32.425 -2.425 RESID 43 (K): H 6.530 6.530 7.626 -1.096 RESID 44 (F): N 123.600 123.600 121.967 1.633 RESID 44 (F): HA 3.940 3.940 4.217 -0.277 RESID 44 (F): C 173.300 173.300 176.935 -3.635 RESID 44 (F): CA 60.300 60.300 61.602 -1.302 RESID 44 (F): CB 36.700 36.700 39.114 -2.414 RESID 44 (F): H 8.610 8.610 8.567 0.043 RESID 45 (I): N 119.600 119.600 119.275 0.325 RESID 45 (I): HA 3.370 3.370 3.320 0.050 RESID 45 (I): C 174.700 174.700 177.524 -2.824 RESID 45 (I): CA 63.500 63.500 65.928 -2.428 RESID 45 (I): CB 35.000 35.000 37.614 -2.614 RESID 45 (I): H 8.690 8.690 8.743 -0.053 RESID 46 (N): N 115.900 115.900 118.517 -2.617 RESID 46 (N): HA 4.250 4.250 4.288 -0.038 RESID 46 (N): C 173.800 173.800 177.301 -3.501 RESID 46 (N): CA 53.800 53.800 56.371 -2.571 RESID 46 (N): CB 35.600 35.600 38.331 -2.731 RESID 46 (N): H 7.320 7.320 7.991 -0.671 RESID 47 (Y): N 120.900 120.900 120.765 0.135 RESID 47 (Y): HA 4.290 4.290 4.191 0.099 RESID 47 (Y): C 174.400 174.400 177.624 -3.224 RESID 47 (Y): CA 58.200 58.200 61.532 -3.332 RESID 47 (Y): CB 35.800 35.800 38.881 -3.081 RESID 47 (Y): H 7.840 7.840 8.161 -0.321 RESID 48 (V): N 117.800 117.800 119.680 -1.880 RESID 48 (V): HA 3.470 3.470 3.180 0.290 RESID 48 (V): C 176.300 176.300 177.719 -1.419 RESID 48 (V): CA 63.800 63.800 67.111 -3.311 RESID 48 (V): CB 28.400 28.400 31.369 -2.970 RESID 48 (V): H 8.260 8.260 8.584 -0.324 RESID 49 (K): N 119.700 119.700 117.306 2.394 RESID 49 (K): HA 3.950 3.950 4.266 -0.316 RESID 49 (K): C 176.400 176.400 178.702 -2.302 RESID 49 (K): CA 57.600 57.600 58.739 -1.139 RESID 49 (K): CB 29.900 29.900 32.036 -2.136 RESID 49 (K): H 8.070 8.070 8.020 0.050 RESID 50 (N): N 115.600 115.600 117.840 -2.240 RESID 50 (N): HA 4.350 4.350 4.469 -0.119 RESID 50 (N): C 174.100 174.100 177.440 -3.340 RESID 50 (N): CA 53.000 53.000 55.696 -2.696 RESID 50 (N): CB 36.300 36.300 38.717 -2.417 RESID 50 (N): H 8.080 8.080 7.605 0.475 RESID 51 (C): N 115.800 115.800 118.227 -2.427 RESID 51 (C): C 172.800 172.800 174.983 -2.183 RESID 51 (C): CA 58.800 58.800 62.483 -3.683 RESID 51 (C): CB 24.200 24.200 27.758 -3.558 RESID 51 (C): H 8.480 8.480 7.955 0.525 RESID 52 (F): N 112.700 112.700 117.588 -4.888 RESID 52 (F): HA 4.620 4.620 4.611 0.009 RESID 52 (F): C 171.900 171.900 174.156 -2.256 RESID 52 (F): CA 54.600 54.600 57.025 -2.425 RESID 52 (F): CB 36.900 36.900 42.090 -5.190 RESID 52 (F): H 7.230 7.230 8.117 -0.887 RESID 53 (R): N 114.500 114.500 126.092 -11.592 RESID 53 (R): C 172.000 172.000 174.797 -2.797 RESID 53 (R): CA 53.900 53.900 56.360 -2.460 RESID 53 (R): CB 23.500 23.500 29.073 -5.573 RESID 53 (R): H 7.200 7.200 7.727 -0.527 RESID 54 (M): N 116.800 116.800 124.828 -8.028 RESID 54 (M): HA 4.430 4.430 4.787 -0.357 RESID 54 (M): C 172.600 172.600 175.539 -2.939 RESID 54 (M): CA 52.800 52.800 54.441 -1.641 RESID 54 (M): CB 31.500 31.500 34.199 -2.699 RESID 54 (M): H 6.770 6.770 7.908 -1.138 RESID 55 (T): N 110.800 110.800 113.570 -2.770 RESID 55 (T): HA 4.280 4.280 4.442 -0.162 RESID 55 (T): C 171.800 171.800 174.656 -2.856 RESID 55 (T): CA 58.400 58.400 61.603 -3.203 RESID 55 (T): CB 67.400 67.400 69.473 -2.073 RESID 55 (T): H 8.480 8.480 8.318 0.162 RESID 56 (D): N 123.800 123.800 124.205 -0.405 RESID 56 (D): HA 4.480 4.480 4.605 -0.125 RESID 56 (D): C 173.200 173.200 176.477 -3.277 RESID 56 (D): CA 51.600 51.600 55.421 -3.821 RESID 56 (D): CB 39.100 39.100 41.111 -2.011 RESID 56 (D): H 7.450 7.450 8.012 -0.562 RESID 57 (Q): N 126.600 126.600 125.658 0.942 RESID 57 (Q): HA 3.800 3.800 3.935 -0.135 RESID 57 (Q): C 175.400 175.400 177.345 -1.945 RESID 57 (Q): CA 56.600 56.600 58.906 -2.306 RESID 57 (Q): CB 25.600 25.600 28.610 -3.010 RESID 57 (Q): H 8.880 8.880 9.004 -0.124 RESID 58 (E): N 119.400 119.400 117.432 1.968 RESID 58 (E): HA 3.980 3.980 4.141 -0.161 RESID 58 (E): C 175.900 175.900 178.305 -2.405 RESID 58 (E): CA 56.900 56.900 58.942 -2.042 RESID 58 (E): CB 26.300 26.300 29.002 -2.702 RESID 58 (E): H 8.220 8.220 8.942 -0.722 RESID 59 (A): N 123.300 123.300 122.442 0.858 RESID 59 (A): HA 4.100 4.100 4.302 -0.202 RESID 59 (A): C 177.400 177.400 179.698 -2.298 RESID 59 (A): CA 51.900 51.900 54.525 -2.625 RESID 59 (A): CB 15.900 15.900 18.581 -2.681 RESID 59 (A): H 7.710 7.710 7.621 0.089 RESID 60 (I): N 117.300 117.300 120.222 -2.922 RESID 60 (I): HA 3.500 3.500 3.675 -0.175 RESID 60 (I): C 175.100 175.100 177.957 -2.857 RESID 60 (I): CA 63.800 63.800 65.901 -2.102 RESID 60 (I): CB 34.800 34.800 38.094 -3.294 RESID 60 (I): H 8.130 8.130 8.327 -0.197 RESID 61 (Q): N 118.800 118.800 118.530 0.270 RESID 61 (Q): HA 4.180 4.180 4.298 -0.118 RESID 61 (Q): C 175.900 175.900 177.851 -1.951 RESID 61 (Q): CA 56.300 56.300 58.833 -2.533 RESID 61 (Q): CB 25.000 25.000 27.614 -2.614 RESID 61 (Q): H 8.000 8.000 8.278 -0.278 RESID 62 (D): N 121.000 121.000 121.509 -0.509 RESID 62 (D): HA 4.390 4.390 4.503 -0.113 RESID 62 (D): C 177.200 177.200 178.705 -1.505 RESID 62 (D): CA 55.000 55.000 57.407 -2.407 RESID 62 (D): CB 37.900 37.900 40.959 -3.059 RESID 62 (D): H 8.020 8.020 8.004 0.016 RESID 63 (L): N 120.700 120.700 120.771 -0.071 RESID 63 (L): HA 4.200 4.200 4.173 0.027 RESID 63 (L): C 175.600 175.600 179.353 -3.753 RESID 63 (L): CA 55.400 55.400 57.953 -2.553 RESID 63 (L): CB 39.400 39.400 42.165 -2.765 RESID 63 (L): H 8.220 8.220 8.341 -0.121 RESID 64 (W): N 122.400 122.400 120.008 2.392 RESID 64 (W): HA 4.030 4.030 4.107 -0.077 RESID 64 (W): C 173.500 173.500 178.545 -5.045 RESID 64 (W): CA 56.200 56.200 61.195 -4.995 RESID 64 (W): CB 26.800 26.800 29.211 -2.411 RESID 64 (W): H 8.890 8.890 8.564 0.326 RESID 65 (Q): N 116.700 116.700 117.807 -1.107 RESID 65 (Q): HA 3.290 3.290 3.852 -0.562 RESID 65 (Q): C 176.200 176.200 178.607 -2.407 RESID 65 (Q): CA 55.900 55.900 58.915 -3.015 RESID 65 (Q): CB 24.700 24.700 28.145 -3.445 RESID 65 (Q): H 8.310 8.310 8.431 -0.121 RESID 66 (W): N 119.500 119.500 119.077 0.423 RESID 66 (W): HA 4.010 4.010 4.966 -0.956 RESID 66 (W): C 175.100 175.100 176.941 -1.841 RESID 66 (W): CA 58.100 58.100 59.014 -0.914 RESID 66 (W): CB 24.600 24.600 29.701 -5.101 RESID 66 (W): H 7.750 7.750 8.323 -0.573 RESID 67 (R): N 122.300 122.300 117.966 4.334 RESID 67 (R): HA 4.050 4.050 4.426 -0.376 RESID 67 (R): C 177.800 177.800 178.044 -0.244 RESID 67 (R): CA 56.500 56.500 56.379 0.121 RESID 67 (R): CB 25.300 25.300 30.156 -4.856 RESID 67 (R): H 8.640 8.640 7.695 0.945 RESID 68 (K): N 118.400 118.400 118.907 -0.507 RESID 68 (K): HA 3.390 3.390 4.109 -0.719 RESID 68 (K): C 173.800 173.800 177.371 -3.571 RESID 68 (K): CA 55.500 55.500 57.904 -2.404 RESID 68 (K): CB 28.000 28.000 32.937 -4.937 RESID 68 (K): H 7.860 7.860 7.651 0.209 RESID 69 (S): N 114.500 114.500 114.555 -0.055 RESID 69 (S): HA 4.200 4.200 4.591 -0.391 RESID 69 (S): C 170.300 170.300 173.366 -3.066 RESID 69 (S): CA 55.700 55.700 57.005 -1.305 RESID 69 (S): CB 61.500 61.500 63.618 -2.118 RESID 69 (S): H 7.060 7.060 7.828 -0.768 N HA C CA CB H RESID 3 (S): -3.654 -0.356 -2.073 -3.026 -1.044 -0.593 RESID 4 (F): -0.811 -0.265 -1.539 -3.416 -5.445 0.311 RESID 5 (K): 0.619 -0.253 -1.303 -3.040 -3.966 0.129 RESID 6 (K): 2.909 ----- -1.076 -1.629 ----- 0.796 RESID 7 (Q): 0.147 0.176 -1.846 -2.219 -3.522 -0.249 RESID 8 (E): -1.288 -0.377 -3.213 -2.970 -2.554 -0.512 RESID 9 (K): 3.947 -0.195 -2.965 -2.438 -1.941 0.318 RESID 10 (T): 3.801 -0.264 -3.017 -2.543 -1.878 0.680 RESID 11 (P): ----- -0.140 -2.520 -2.643 -2.891 ----- RESID 12 (K): 2.078 -0.198 ----- -2.911 -3.205 -0.036 RESID 13 (T): 0.099 -0.303 -2.795 -4.213 -0.887 0.242 RESID 14 (P): ----- -0.110 -2.413 -2.646 -2.953 ----- RESID 15 (K): -2.699 -0.360 ----- -2.499 -4.662 -0.058 RESID 16 (G): -0.582 ----- -3.684 -3.082 ----- 0.017 RESID 17 (P): ----- -0.123 -2.486 -1.979 -3.223 ----- RESID 18 (S): 3.493 -0.213 -2.616 -2.683 -1.712 0.138 RESID 19 (S): 4.098 -0.029 -1.278 -1.509 -2.597 1.475 RESID 20 (V): -2.857 -0.138 -2.392 -1.887 -2.816 -0.395 RESID 21 (E): 0.201 -0.224 -1.541 -1.829 -2.554 -0.022 RESID 22 (D): 0.301 -0.083 -2.535 -2.718 -2.751 -0.222 RESID 23 (I): 0.354 -0.485 -2.744 -2.194 -3.572 0.279 RESID 24 (K): -0.534 -0.959 -3.477 -1.786 -1.881 0.062 RESID 25 (A): -1.915 0.012 -1.372 -2.889 -3.525 -0.697 RESID 26 (K): 1.501 -0.069 -1.542 -2.200 -2.521 -0.269 RESID 27 (M): 0.716 0.085 -2.267 -1.823 -1.970 0.350 RESID 28 (Q): 1.405 -0.044 -3.093 -1.040 -1.699 0.368 RESID 29 (A): -1.868 0.109 -2.270 -2.777 -3.316 -0.438 RESID 30 (S): -2.798 0.023 ----- -3.020 -3.140 -0.192 RESID 31 (I): 1.451 -0.036 -3.117 -2.907 -2.831 -0.269 RESID 32 (E): 2.437 -0.233 -2.022 -1.792 -3.537 0.494 RESID 33 (K): 1.255 -0.188 -3.346 -2.822 -5.248 -0.676 RESID 34 (G): -1.054 ----- -1.494 -2.251 ----- -0.585 RESID 35 (G): -0.190 ----- -4.689 -3.579 ----- 0.280 RESID 36 (S): -3.226 0.068 -2.907 -4.477 -1.332 -0.342 RESID 37 (L): -2.257 0.371 -2.341 -0.446 -0.750 0.407 RESID 38 (P): ----- -0.305 -1.531 -0.951 -3.836 ----- RESID 39 (K): 3.748 -0.055 -4.383 -3.222 -1.840 0.572 RESID 40 (V): -2.805 -0.050 -2.922 -2.530 -2.017 -0.781 RESID 41 (E): 2.301 0.158 -2.817 -1.998 -1.498 -0.246 RESID 42 (A): -4.265 -0.282 -2.058 -1.967 -2.606 0.173 RESID 43 (K): -5.968 -0.013 -2.319 -3.760 -2.425 -1.096 RESID 44 (F): 1.633 -0.277 -3.635 -1.302 -2.414 0.043 RESID 45 (I): 0.325 0.050 -2.824 -2.428 -2.614 -0.053 RESID 46 (N): -2.617 -0.038 -3.501 -2.571 -2.731 -0.671 RESID 47 (Y): 0.135 0.099 -3.224 -3.332 -3.081 -0.321 RESID 48 (V): -1.880 0.290 -1.419 -3.311 -2.970 -0.324 RESID 49 (K): 2.394 -0.316 -2.302 -1.139 -2.136 0.050 RESID 50 (N): -2.240 -0.119 -3.340 -2.696 -2.417 0.475 RESID 51 (C): -2.427 ----- -2.183 -3.683 -3.558 0.525 RESID 52 (F): -4.888 0.009 -2.256 -2.425 -5.190 -0.887 RESID 53 (R): -11.592 ----- -2.797 -2.460 -5.573 -0.527 RESID 54 (M): -8.028 -0.357 -2.939 -1.641 -2.699 -1.138 RESID 55 (T): -2.770 -0.162 -2.856 -3.203 -2.073 0.162 RESID 56 (D): -0.405 -0.125 -3.277 -3.821 -2.011 -0.562 RESID 57 (Q): 0.942 -0.135 -1.945 -2.306 -3.010 -0.124 RESID 58 (E): 1.968 -0.161 -2.405 -2.042 -2.702 -0.722 RESID 59 (A): 0.858 -0.202 -2.298 -2.625 -2.681 0.089 RESID 60 (I): -2.922 -0.175 -2.857 -2.102 -3.294 -0.197 RESID 61 (Q): 0.270 -0.118 -1.951 -2.533 -2.614 -0.278 RESID 62 (D): -0.509 -0.113 -1.505 -2.407 -3.059 0.016 RESID 63 (L): -0.071 0.027 -3.753 -2.553 -2.765 -0.121 RESID 64 (W): 2.392 -0.077 -5.045 -4.995 -2.411 0.326 RESID 65 (Q): -1.107 -0.562 -2.407 -3.015 -3.445 -0.121 RESID 66 (W): 0.423 -0.956 -1.841 -0.914 -5.101 -0.573 RESID 67 (R): 4.334 -0.376 -0.244 0.121 -4.856 0.945 RESID 68 (K): -0.507 -0.719 -3.571 -2.404 -4.937 0.209 RESID 69 (S): -0.055 -0.391 -3.066 -1.305 -2.118 -0.768 DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 64 Average Difference: 0.441 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 65 Average Difference: 0.174 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 2.705 ppm Count: 65 Average Difference: 2.563 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 2.626 ppm Count: 68 Average Difference: 2.471 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 3.094 ppm Count: 64 Average Difference: 2.898 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 64 Average Difference: 0.077 +/- 0.495 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.400 122.400 122.289 0.111 RESID 2 (E): HA 4.130 4.130 4.353 -0.223 RESID 2 (E): C 173.800 173.800 175.865 -2.065 RESID 2 (E): CA 54.100 54.100 57.315 -3.215 RESID 2 (E): CB 27.300 27.300 30.163 -2.863 RESID 2 (E): H 8.490 8.490 8.681 -0.191 RESID 3 (S): N 116.300 116.300 115.443 0.857 RESID 3 (S): HA 4.240 4.240 4.664 -0.424 RESID 3 (S): C 171.500 171.500 173.641 -2.141 RESID 3 (S): CA 55.800 55.800 57.378 -1.578 RESID 3 (S): CB 60.900 60.900 64.500 -3.600 RESID 3 (S): H 8.210 8.210 7.702 0.508 RESID 4 (F): N 121.700 121.700 121.223 0.477 RESID 4 (F): HA 4.480 4.480 4.543 -0.063 RESID 4 (F): C 172.800 172.800 176.960 -4.160 RESID 4 (F): CA 55.000 55.000 57.433 -2.433 RESID 4 (F): CB 36.500 36.500 40.167 -3.667 RESID 4 (F): H 8.040 8.040 8.803 -0.763 RESID 5 (K): N 122.600 122.600 123.482 -0.882 RESID 5 (K): HA 4.120 4.120 4.297 -0.177 RESID 5 (K): C 173.400 173.400 175.455 -2.055 RESID 5 (K): CA 53.400 53.400 56.715 -3.315 RESID 5 (K): CB 30.100 30.100 31.293 -1.192 RESID 5 (K): H 7.990 7.990 8.781 -0.791 RESID 6 (K): N 122.800 122.800 119.305 3.495 RESID 6 (K): C 173.700 173.700 175.921 -2.221 RESID 6 (K): CA 53.700 53.700 55.664 -1.964 RESID 6 (K): H 8.160 8.160 8.078 0.082 RESID 7 (Q): N 120.800 120.800 118.250 2.550 RESID 7 (Q): HA 4.530 4.530 4.518 0.012 RESID 7 (Q): C 173.600 173.600 175.611 -2.011 RESID 7 (Q): CA 53.700 53.700 55.917 -2.217 RESID 7 (Q): CB 27.300 27.300 30.209 -2.909 RESID 7 (Q): H 8.240 8.240 8.363 -0.123 RESID 8 (E): N 121.400 121.400 119.296 2.104 RESID 8 (E): HA 4.200 4.200 4.619 -0.419 RESID 8 (E): C 173.100 173.100 175.101 -2.001 RESID 8 (E): CA 52.900 52.900 56.016 -3.116 RESID 8 (E): CB 27.600 27.600 31.381 -3.781 RESID 8 (E): H 8.270 8.270 7.857 0.413 RESID 9 (K): N 123.000 123.000 120.775 2.225 RESID 9 (K): HA 4.240 4.240 4.274 -0.034 RESID 9 (K): C 173.700 173.700 176.267 -2.567 RESID 9 (K): CA 53.500 53.500 56.541 -3.041 RESID 9 (K): CB 30.100 30.100 32.848 -2.748 RESID 9 (K): H 8.390 8.390 8.648 -0.258 RESID 10 (T): N 117.900 117.900 111.861 6.039 RESID 10 (T): HA 4.450 4.450 4.110 0.340 RESID 10 (T): C 170.000 170.000 172.204 -2.204 RESID 10 (T): CA 57.000 57.000 61.591 -4.591 RESID 10 (T): CB 66.800 66.800 67.606 -0.806 RESID 10 (T): H 8.140 8.140 7.832 0.308 RESID 11 (P): HA 4.310 4.310 4.461 -0.151 RESID 11 (P): C 173.800 173.800 176.667 -2.867 RESID 11 (P): CA 60.400 60.400 63.148 -2.748 RESID 11 (P): CB 29.300 29.300 32.567 -3.267 RESID 12 (K): N 121.700 121.700 121.048 0.652 RESID 12 (K): HA 4.210 4.210 4.560 -0.350 RESID 12 (K): CA 53.500 53.500 56.317 -2.817 RESID 12 (K): CB 30.200 30.200 33.659 -3.459 RESID 12 (K): H 8.380 8.380 8.485 -0.105 RESID 13 (T): N 115.600 115.600 120.003 -4.403 RESID 13 (T): HA 4.360 4.360 4.666 -0.306 RESID 13 (T): C 169.800 169.800 172.842 -3.042 RESID 13 (T): CA 55.800 55.800 60.553 -4.753 RESID 13 (T): CB 67.800 67.800 68.749 -0.949 RESID 13 (T): H 7.940 7.940 8.352 -0.412 RESID 14 (P): HA 4.390 4.390 4.672 -0.282 RESID 14 (P): C 174.000 174.000 175.759 -1.759 RESID 14 (P): CA 60.300 60.300 62.832 -2.532 RESID 14 (P): CB 29.200 29.200 32.606 -3.406 RESID 15 (K): N 121.700 121.700 121.049 0.651 RESID 15 (K): HA 4.210 4.210 4.570 -0.360 RESID 15 (K): CA 53.500 53.500 55.980 -2.480 RESID 15 (K): CB 30.300 30.300 35.533 -5.233 RESID 15 (K): H 8.360 8.360 8.469 -0.109 RESID 16 (G): N 110.100 110.100 111.194 -1.094 RESID 16 (G): C 168.900 168.900 172.221 -3.321 RESID 16 (G): CA 41.700 41.700 44.873 -3.173 RESID 16 (G): H 8.220 8.220 8.289 -0.069 RESID 17 (P): HA 4.380 4.380 4.489 -0.109 RESID 17 (P): C 174.600 174.600 176.205 -1.605 RESID 17 (P): CA 60.500 60.500 62.657 -2.157 RESID 17 (P): CB 29.400 29.400 32.817 -3.417 RESID 18 (S): N 116.500 116.500 115.919 0.581 RESID 18 (S): HA 4.420 4.420 4.579 -0.159 RESID 18 (S): C 171.300 171.300 173.654 -2.354 RESID 18 (S): CA 55.900 55.900 58.686 -2.786 RESID 18 (S): CB 61.400 61.400 63.239 -1.839 RESID 18 (S): H 8.520 8.520 8.395 0.125 RESID 19 (S): N 117.700 117.700 115.136 2.564 RESID 19 (S): HA 4.370 4.370 4.532 -0.162 RESID 19 (S): C 172.600 172.600 174.408 -1.808 RESID 19 (S): CA 55.500 55.500 57.498 -1.998 RESID 19 (S): CB 61.400 61.400 65.215 -3.815 RESID 19 (S): H 8.490 8.490 7.512 0.978 RESID 20 (V): N 120.500 120.500 123.810 -3.310 RESID 20 (V): HA 3.490 3.490 3.383 0.107 RESID 20 (V): C 174.300 174.300 177.055 -2.755 RESID 20 (V): CA 63.500 63.500 65.497 -1.997 RESID 20 (V): CB 28.900 28.900 31.574 -2.674 RESID 20 (V): H 8.310 8.310 8.622 -0.312 RESID 21 (E): N 118.700 118.700 119.594 -0.894 RESID 21 (E): HA 3.630 3.630 3.886 -0.256 RESID 21 (E): C 176.300 176.300 178.677 -2.377 RESID 21 (E): CA 56.900 56.900 59.247 -2.347 RESID 21 (E): CB 25.900 25.900 28.816 -2.916 RESID 21 (E): H 8.110 8.110 8.580 -0.470 RESID 22 (D): N 120.400 120.400 120.594 -0.194 RESID 22 (D): HA 4.260 4.260 4.370 -0.110 RESID 22 (D): C 175.600 175.600 178.245 -2.645 RESID 22 (D): CA 54.200 54.200 57.755 -3.555 RESID 22 (D): CB 37.900 37.900 40.765 -2.865 RESID 22 (D): H 7.810 7.810 8.136 -0.326 RESID 23 (I): N 120.900 120.900 120.048 0.852 RESID 23 (I): HA 3.100 3.100 3.603 -0.503 RESID 23 (I): C 175.100 175.100 178.290 -3.190 RESID 23 (I): CA 62.300 62.300 64.586 -2.286 RESID 23 (I): CB 34.300 34.300 37.633 -3.333 RESID 23 (I): H 7.670 7.670 7.252 0.418 RESID 24 (K): N 120.000 120.000 119.285 0.715 RESID 24 (K): HA 3.090 3.090 3.997 -0.907 RESID 24 (K): C 175.400 175.400 179.123 -3.723 RESID 24 (K): CA 57.400 57.400 59.249 -1.849 RESID 24 (K): CB 29.600 29.600 31.625 -2.025 RESID 24 (K): H 8.060 8.060 8.038 0.022 RESID 25 (A): N 119.000 119.000 121.561 -2.561 RESID 25 (A): HA 4.030 4.030 4.178 -0.148 RESID 25 (A): C 178.700 178.700 180.137 -1.437 RESID 25 (A): CA 52.300 52.300 55.093 -2.793 RESID 25 (A): CB 14.700 14.700 18.350 -3.650 RESID 25 (A): H 7.410 7.410 8.008 -0.598 RESID 26 (K): N 120.100 120.100 118.989 1.111 RESID 26 (K): HA 4.050 4.050 4.166 -0.116 RESID 26 (K): C 177.600 177.600 179.048 -1.448 RESID 26 (K): CA 56.600 56.600 57.992 -1.392 RESID 26 (K): CB 29.600 29.600 31.698 -2.098 RESID 26 (K): H 7.760 7.760 8.533 -0.773 RESID 27 (M): N 120.900 120.900 119.551 1.349 RESID 27 (M): HA 4.220 4.220 4.067 0.152 RESID 27 (M): C 175.900 175.900 178.056 -2.156 RESID 27 (M): CA 58.000 58.000 60.159 -2.159 RESID 27 (M): CB 30.600 30.600 32.424 -1.824 RESID 27 (M): H 8.620 8.620 8.325 0.295 RESID 28 (Q): N 119.700 119.700 117.617 2.083 RESID 28 (Q): HA 4.040 4.040 4.099 -0.059 RESID 28 (Q): C 175.500 175.500 178.335 -2.835 RESID 28 (Q): CA 56.700 56.700 58.078 -1.378 RESID 28 (Q): CB 25.700 25.700 27.465 -1.764 RESID 28 (Q): H 8.970 8.970 7.975 0.995 RESID 29 (A): N 120.900 120.900 123.052 -2.152 RESID 29 (A): HA 4.160 4.160 4.065 0.095 RESID 29 (A): C 177.500 177.500 180.012 -2.512 RESID 29 (A): CA 52.100 52.100 55.094 -2.994 RESID 29 (A): CB 14.800 14.800 18.096 -3.296 RESID 29 (A): H 7.940 7.940 8.150 -0.210 RESID 30 (S): N 112.900 112.900 114.602 -1.702 RESID 30 (S): HA 4.180 4.180 4.202 -0.022 RESID 30 (S): CA 58.900 58.900 61.960 -3.060 RESID 30 (S): CB 60.000 60.000 63.219 -3.219 RESID 30 (S): H 7.780 7.780 7.990 -0.210 RESID 31 (I): N 122.000 122.000 121.777 0.223 RESID 31 (I): HA 3.850 3.850 3.960 -0.110 RESID 31 (I): C 173.900 173.900 178.418 -4.518 RESID 31 (I): CA 61.500 61.500 65.037 -3.537 RESID 31 (I): CB 34.900 34.900 38.240 -3.340 RESID 31 (I): H 7.940 7.940 7.967 -0.027 RESID 32 (E): N 121.800 121.800 119.643 2.157 RESID 32 (E): HA 4.030 4.030 4.135 -0.105 RESID 32 (E): C 175.200 175.200 177.688 -2.488 RESID 32 (E): CA 56.300 56.300 58.818 -2.518 RESID 32 (E): CB 26.500 26.500 29.169 -2.669 RESID 32 (E): H 8.140 8.140 8.360 -0.220 RESID 33 (K): N 116.200 116.200 116.641 -0.441 RESID 33 (K): HA 4.380 4.380 4.555 -0.175 RESID 33 (K): C 173.800 173.800 176.301 -2.501 RESID 33 (K): CA 52.900 52.900 55.658 -2.758 RESID 33 (K): CB 29.500 29.500 33.364 -3.864 RESID 33 (K): H 7.350 7.350 7.527 -0.177 RESID 34 (G): N 107.400 107.400 105.849 1.551 RESID 34 (G): C 172.400 172.400 175.296 -2.896 RESID 34 (G): CA 42.600 42.600 44.995 -2.395 RESID 34 (G): H 7.830 7.830 7.683 0.147 RESID 35 (G): N 109.200 109.200 109.436 -0.236 RESID 35 (G): C 169.500 169.500 175.041 -5.541 RESID 35 (G): CA 41.600 41.600 45.496 -3.896 RESID 35 (G): H 8.330 8.330 8.357 -0.027 RESID 36 (S): N 112.700 112.700 115.100 -2.400 RESID 36 (S): HA 4.610 4.610 4.103 0.507 RESID 36 (S): C 171.000 171.000 174.028 -3.028 RESID 36 (S): CA 54.000 54.000 59.469 -5.469 RESID 36 (S): CB 62.300 62.300 63.391 -1.091 RESID 36 (S): H 8.150 8.150 8.083 0.067 RESID 37 (L): N 122.700 122.700 118.703 3.997 RESID 37 (L): HA 4.160 4.160 3.950 0.210 RESID 37 (L): C 173.600 173.600 174.939 -1.339 RESID 37 (L): CA 53.400 53.400 54.289 -0.889 RESID 37 (L): CB 40.500 40.500 40.893 -0.393 RESID 37 (L): H 8.380 8.380 8.358 0.022 RESID 38 (P): HA 4.270 4.270 4.452 -0.182 RESID 38 (P): C 174.400 174.400 176.500 -2.100 RESID 38 (P): CA 61.400 61.400 62.677 -1.277 RESID 38 (P): CB 29.800 29.800 32.364 -2.564 RESID 39 (K): N 122.300 122.300 118.066 4.234 RESID 39 (K): HA 4.380 4.380 4.482 -0.102 RESID 39 (K): C 172.300 172.300 175.514 -3.214 RESID 39 (K): CA 53.700 53.700 56.056 -2.356 RESID 39 (K): CB 31.300 31.300 33.444 -2.144 RESID 39 (K): H 8.920 8.920 8.445 0.475 RESID 40 (V): N 118.500 118.500 121.424 -2.924 RESID 40 (V): HA 4.280 4.280 4.398 -0.118 RESID 40 (V): C 173.600 173.600 175.650 -2.050 RESID 40 (V): CA 58.100 58.100 60.646 -2.546 RESID 40 (V): CB 31.400 31.400 34.610 -3.210 RESID 40 (V): H 7.000 7.000 7.548 -0.548 RESID 41 (E): N 131.800 131.800 128.370 3.430 RESID 41 (E): HA 3.950 3.950 3.744 0.206 RESID 41 (E): C 174.700 174.700 177.377 -2.677 RESID 41 (E): CA 57.700 57.700 59.630 -1.930 RESID 41 (E): CB 27.100 27.100 28.851 -1.751 RESID 41 (E): H 8.820 8.820 9.044 -0.224 RESID 42 (A): N 117.700 117.700 121.904 -4.204 RESID 42 (A): HA 3.790 3.790 4.091 -0.301 RESID 42 (A): C 178.000 178.000 180.084 -2.084 RESID 42 (A): CA 52.900 52.900 54.851 -1.951 RESID 42 (A): CB 15.400 15.400 18.065 -2.665 RESID 42 (A): H 8.630 8.630 8.352 0.278 RESID 43 (K): N 113.500 113.500 119.731 -6.231 RESID 43 (K): HA 4.090 4.090 4.055 0.035 RESID 43 (K): C 176.600 176.600 179.015 -2.415 RESID 43 (K): CA 55.200 55.200 59.261 -4.061 RESID 43 (K): CB 30.000 30.000 32.271 -2.271 RESID 43 (K): H 6.530 6.530 7.806 -1.276 RESID 44 (F): N 123.600 123.600 121.486 2.114 RESID 44 (F): HA 3.940 3.940 4.279 -0.339 RESID 44 (F): C 173.300 173.300 177.213 -3.913 RESID 44 (F): CA 60.300 60.300 61.507 -1.207 RESID 44 (F): CB 36.700 36.700 39.313 -2.613 RESID 44 (F): H 8.610 8.610 8.396 0.214 RESID 45 (I): N 119.600 119.600 119.320 0.280 RESID 45 (I): HA 3.370 3.370 3.313 0.057 RESID 45 (I): C 174.700 174.700 177.591 -2.891 RESID 45 (I): CA 63.500 63.500 65.679 -2.179 RESID 45 (I): CB 35.000 35.000 37.379 -2.379 RESID 45 (I): H 8.690 8.690 8.468 0.222 RESID 46 (N): N 115.900 115.900 118.314 -2.414 RESID 46 (N): HA 4.250 4.250 4.317 -0.067 RESID 46 (N): C 173.800 173.800 177.436 -3.636 RESID 46 (N): CA 53.800 53.800 56.370 -2.570 RESID 46 (N): CB 35.600 35.600 38.481 -2.881 RESID 46 (N): H 7.320 7.320 8.135 -0.815 RESID 47 (Y): N 120.900 120.900 120.297 0.603 RESID 47 (Y): HA 4.290 4.290 4.260 0.030 RESID 47 (Y): C 174.400 174.400 177.678 -3.278 RESID 47 (Y): CA 58.200 58.200 61.735 -3.535 RESID 47 (Y): CB 35.800 35.800 38.830 -3.030 RESID 47 (Y): H 7.840 7.840 8.103 -0.263 RESID 48 (V): N 117.800 117.800 120.771 -2.971 RESID 48 (V): HA 3.470 3.470 3.379 0.091 RESID 48 (V): C 176.300 176.300 177.464 -1.164 RESID 48 (V): CA 63.800 63.800 67.097 -3.297 RESID 48 (V): CB 28.400 28.400 31.234 -2.834 RESID 48 (V): H 8.260 8.260 8.404 -0.144 RESID 49 (K): N 119.700 119.700 117.928 1.772 RESID 49 (K): HA 3.950 3.950 4.262 -0.312 RESID 49 (K): C 176.400 176.400 178.478 -2.078 RESID 49 (K): CA 57.600 57.600 59.003 -1.403 RESID 49 (K): CB 29.900 29.900 32.041 -2.141 RESID 49 (K): H 8.070 8.070 8.087 -0.017 RESID 50 (N): N 115.600 115.600 117.043 -1.443 RESID 50 (N): HA 4.350 4.350 4.461 -0.111 RESID 50 (N): C 174.100 174.100 176.729 -2.629 RESID 50 (N): CA 53.000 53.000 55.454 -2.454 RESID 50 (N): CB 36.300 36.300 38.492 -2.192 RESID 50 (N): H 8.080 8.080 7.616 0.464 RESID 51 (C): N 115.800 115.800 117.329 -1.529 RESID 51 (C): C 172.800 172.800 174.499 -1.699 RESID 51 (C): CA 58.800 58.800 61.160 -2.360 RESID 51 (C): CB 24.200 24.200 28.832 -4.632 RESID 51 (C): H 8.480 8.480 7.482 0.998 RESID 52 (F): N 112.700 112.700 118.750 -6.050 RESID 52 (F): HA 4.620 4.620 4.676 -0.056 RESID 52 (F): C 171.900 171.900 174.244 -2.344 RESID 52 (F): CA 54.600 54.600 56.835 -2.235 RESID 52 (F): CB 36.900 36.900 41.288 -4.388 RESID 52 (F): H 7.230 7.230 8.231 -1.001 RESID 53 (R): N 114.500 114.500 125.527 -11.027 RESID 53 (R): C 172.000 172.000 174.995 -2.995 RESID 53 (R): CA 53.900 53.900 55.423 -1.523 RESID 53 (R): CB 23.500 23.500 27.899 -4.399 RESID 53 (R): H 7.200 7.200 7.631 -0.431 RESID 54 (M): N 116.800 116.800 123.586 -6.786 RESID 54 (M): HA 4.430 4.430 4.828 -0.398 RESID 54 (M): C 172.600 172.600 175.898 -3.298 RESID 54 (M): CA 52.800 52.800 55.031 -2.231 RESID 54 (M): CB 31.500 31.500 32.822 -1.322 RESID 54 (M): H 6.770 6.770 8.396 -1.626 RESID 55 (T): N 110.800 110.800 115.851 -5.051 RESID 55 (T): HA 4.280 4.280 4.497 -0.217 RESID 55 (T): C 171.800 171.800 173.855 -2.055 RESID 55 (T): CA 58.400 58.400 61.302 -2.902 RESID 55 (T): CB 67.400 67.400 69.406 -2.006 RESID 55 (T): H 8.480 8.480 8.466 0.014 RESID 56 (D): N 123.800 123.800 122.090 1.710 RESID 56 (D): HA 4.480 4.480 4.836 -0.356 RESID 56 (D): C 173.200 173.200 176.335 -3.135 RESID 56 (D): CA 51.600 51.600 53.855 -2.256 RESID 56 (D): CB 39.100 39.100 43.202 -4.102 RESID 56 (D): H 7.450 7.450 7.890 -0.440 RESID 57 (Q): N 126.600 126.600 123.923 2.677 RESID 57 (Q): HA 3.800 3.800 4.045 -0.245 RESID 57 (Q): C 175.400 175.400 178.035 -2.635 RESID 57 (Q): CA 56.600 56.600 58.637 -2.037 RESID 57 (Q): CB 25.600 25.600 28.412 -2.812 RESID 57 (Q): H 8.880 8.880 8.914 -0.034 RESID 58 (E): N 119.400 119.400 120.259 -0.859 RESID 58 (E): HA 3.980 3.980 4.104 -0.124 RESID 58 (E): C 175.900 175.900 178.090 -2.190 RESID 58 (E): CA 56.900 56.900 59.477 -2.577 RESID 58 (E): CB 26.300 26.300 28.921 -2.621 RESID 58 (E): H 8.220 8.220 8.800 -0.580 RESID 59 (A): N 123.300 123.300 121.530 1.770 RESID 59 (A): HA 4.100 4.100 4.230 -0.130 RESID 59 (A): C 177.400 177.400 179.877 -2.477 RESID 59 (A): CA 51.900 51.900 54.598 -2.698 RESID 59 (A): CB 15.900 15.900 18.381 -2.481 RESID 59 (A): H 7.710 7.710 7.558 0.152 RESID 60 (I): N 117.300 117.300 120.043 -2.743 RESID 60 (I): HA 3.500 3.500 3.650 -0.150 RESID 60 (I): C 175.100 175.100 178.176 -3.076 RESID 60 (I): CA 63.800 63.800 65.475 -1.675 RESID 60 (I): CB 34.800 34.800 38.073 -3.273 RESID 60 (I): H 8.130 8.130 8.135 -0.005 RESID 61 (Q): N 118.800 118.800 118.721 0.079 RESID 61 (Q): HA 4.180 4.180 4.331 -0.151 RESID 61 (Q): C 175.900 175.900 177.878 -1.978 RESID 61 (Q): CA 56.300 56.300 58.862 -2.562 RESID 61 (Q): CB 25.000 25.000 27.607 -2.607 RESID 61 (Q): H 8.000 8.000 8.641 -0.641 RESID 62 (D): N 121.000 121.000 121.511 -0.511 RESID 62 (D): HA 4.390 4.390 4.492 -0.102 RESID 62 (D): C 177.200 177.200 178.710 -1.510 RESID 62 (D): CA 55.000 55.000 57.312 -2.312 RESID 62 (D): CB 37.900 37.900 40.838 -2.938 RESID 62 (D): H 8.020 8.020 7.902 0.118 RESID 63 (L): N 120.700 120.700 120.587 0.113 RESID 63 (L): HA 4.200 4.200 4.271 -0.071 RESID 63 (L): C 175.600 175.600 179.246 -3.646 RESID 63 (L): CA 55.400 55.400 57.787 -2.387 RESID 63 (L): CB 39.400 39.400 42.032 -2.631 RESID 63 (L): H 8.220 8.220 8.433 -0.213 RESID 64 (W): N 122.400 122.400 121.570 0.830 RESID 64 (W): HA 4.030 4.030 4.169 -0.139 RESID 64 (W): C 173.500 173.500 178.262 -4.762 RESID 64 (W): CA 56.200 56.200 61.182 -4.982 RESID 64 (W): CB 26.800 26.800 29.129 -2.329 RESID 64 (W): H 8.890 8.890 8.726 0.164 RESID 65 (Q): N 116.700 116.700 118.173 -1.473 RESID 65 (Q): HA 3.290 3.290 3.803 -0.513 RESID 65 (Q): C 176.200 176.200 178.449 -2.249 RESID 65 (Q): CA 55.900 55.900 59.322 -3.422 RESID 65 (Q): CB 24.700 24.700 28.129 -3.429 RESID 65 (Q): H 8.310 8.310 8.652 -0.342 RESID 66 (W): N 119.500 119.500 121.125 -1.625 RESID 66 (W): HA 4.010 4.010 4.368 -0.358 RESID 66 (W): C 175.100 175.100 178.004 -2.904 RESID 66 (W): CA 58.100 58.100 60.202 -2.102 RESID 66 (W): CB 24.600 24.600 29.826 -5.226 RESID 66 (W): H 7.750 7.750 8.367 -0.617 RESID 67 (R): N 122.300 122.300 118.982 3.318 RESID 67 (R): HA 4.050 4.050 4.049 0.001 RESID 67 (R): C 177.800 177.800 178.422 -0.622 RESID 67 (R): CA 56.500 56.500 58.352 -1.852 RESID 67 (R): CB 25.300 25.300 29.878 -4.579 RESID 67 (R): H 8.640 8.640 8.183 0.457 RESID 68 (K): N 118.400 118.400 119.821 -1.421 RESID 68 (K): HA 3.390 3.390 4.018 -0.628 RESID 68 (K): C 173.800 173.800 177.984 -4.184 RESID 68 (K): CA 55.500 55.500 58.404 -2.904 RESID 68 (K): CB 28.000 28.000 32.047 -4.048 RESID 68 (K): H 7.860 7.860 8.227 -0.367 RESID 69 (S): N 114.500 114.500 113.416 1.084 RESID 69 (S): HA 4.200 4.200 4.173 0.027 RESID 69 (S): C 170.300 170.300 173.714 -3.414 RESID 69 (S): CA 55.700 55.700 59.474 -3.774 RESID 69 (S): CB 61.500 61.500 62.934 -1.434 RESID 69 (S): H 7.060 7.060 7.540 -0.480 N HA C CA CB H RESID 3 (S): 0.857 -0.424 -2.141 -1.578 -3.600 0.508 RESID 4 (F): 0.477 -0.063 -4.160 -2.433 -3.667 -0.763 RESID 5 (K): -0.882 -0.177 -2.055 -3.315 -1.192 -0.791 RESID 6 (K): 3.495 ----- -2.221 -1.964 ----- 0.082 RESID 7 (Q): 2.550 0.012 -2.011 -2.217 -2.909 -0.123 RESID 8 (E): 2.104 -0.419 -2.001 -3.116 -3.781 0.413 RESID 9 (K): 2.225 -0.034 -2.567 -3.041 -2.748 -0.258 RESID 10 (T): 6.039 0.340 -2.204 -4.591 -0.806 0.308 RESID 11 (P): ----- -0.151 -2.867 -2.748 -3.267 ----- RESID 12 (K): 0.652 -0.350 ----- -2.817 -3.459 -0.105 RESID 13 (T): -4.403 -0.306 -3.042 -4.753 -0.949 -0.412 RESID 14 (P): ----- -0.282 -1.759 -2.532 -3.406 ----- RESID 15 (K): 0.651 -0.360 ----- -2.480 -5.233 -0.109 RESID 16 (G): -1.094 ----- -3.321 -3.173 ----- -0.069 RESID 17 (P): ----- -0.109 -1.605 -2.157 -3.417 ----- RESID 18 (S): 0.581 -0.159 -2.354 -2.786 -1.839 0.125 RESID 19 (S): 2.564 -0.162 -1.808 -1.998 -3.815 0.978 RESID 20 (V): -3.310 0.107 -2.755 -1.997 -2.674 -0.312 RESID 21 (E): -0.894 -0.256 -2.377 -2.347 -2.916 -0.470 RESID 22 (D): -0.194 -0.110 -2.645 -3.555 -2.865 -0.326 RESID 23 (I): 0.852 -0.503 -3.190 -2.286 -3.333 0.418 RESID 24 (K): 0.715 -0.907 -3.723 -1.849 -2.025 0.022 RESID 25 (A): -2.561 -0.148 -1.437 -2.793 -3.650 -0.598 RESID 26 (K): 1.111 -0.116 -1.448 -1.392 -2.098 -0.773 RESID 27 (M): 1.349 0.152 -2.156 -2.159 -1.824 0.295 RESID 28 (Q): 2.083 -0.059 -2.835 -1.378 -1.764 0.995 RESID 29 (A): -2.152 0.095 -2.512 -2.994 -3.296 -0.210 RESID 30 (S): -1.702 -0.022 ----- -3.060 -3.219 -0.210 RESID 31 (I): 0.223 -0.110 -4.518 -3.537 -3.340 -0.027 RESID 32 (E): 2.157 -0.105 -2.488 -2.518 -2.669 -0.220 RESID 33 (K): -0.441 -0.175 -2.501 -2.758 -3.864 -0.177 RESID 34 (G): 1.551 ----- -2.896 -2.395 ----- 0.147 RESID 35 (G): -0.236 ----- -5.541 -3.896 ----- -0.027 RESID 36 (S): -2.400 0.507 -3.028 -5.469 -1.091 0.067 RESID 37 (L): 3.997 0.210 -1.339 -0.889 -0.393 0.022 RESID 38 (P): ----- -0.182 -2.100 -1.277 -2.564 ----- RESID 39 (K): 4.234 -0.102 -3.214 -2.356 -2.144 0.475 RESID 40 (V): -2.924 -0.118 -2.050 -2.546 -3.210 -0.548 RESID 41 (E): 3.430 0.206 -2.677 -1.930 -1.751 -0.224 RESID 42 (A): -4.204 -0.301 -2.084 -1.951 -2.665 0.278 RESID 43 (K): -6.231 0.035 -2.415 -4.061 -2.271 -1.276 RESID 44 (F): 2.114 -0.339 -3.913 -1.207 -2.613 0.214 RESID 45 (I): 0.280 0.057 -2.891 -2.179 -2.379 0.222 RESID 46 (N): -2.414 -0.067 -3.636 -2.570 -2.881 -0.815 RESID 47 (Y): 0.603 0.030 -3.278 -3.535 -3.030 -0.263 RESID 48 (V): -2.971 0.091 -1.164 -3.297 -2.834 -0.144 RESID 49 (K): 1.772 -0.312 -2.078 -1.403 -2.141 -0.017 RESID 50 (N): -1.443 -0.111 -2.629 -2.454 -2.192 0.464 RESID 51 (C): -1.529 ----- -1.699 -2.360 -4.632 0.998 RESID 52 (F): -6.050 -0.056 -2.344 -2.235 -4.388 -1.001 RESID 53 (R): -11.027 ----- -2.995 -1.523 -4.399 -0.431 RESID 54 (M): -6.786 -0.398 -3.298 -2.231 -1.322 -1.626 RESID 55 (T): -5.051 -0.217 -2.055 -2.902 -2.006 0.014 RESID 56 (D): 1.710 -0.356 -3.135 -2.256 -4.102 -0.440 RESID 57 (Q): 2.677 -0.245 -2.635 -2.037 -2.812 -0.034 RESID 58 (E): -0.859 -0.124 -2.190 -2.577 -2.621 -0.580 RESID 59 (A): 1.770 -0.130 -2.477 -2.698 -2.481 0.152 RESID 60 (I): -2.743 -0.150 -3.076 -1.675 -3.273 -0.005 RESID 61 (Q): 0.079 -0.151 -1.978 -2.562 -2.607 -0.641 RESID 62 (D): -0.511 -0.102 -1.510 -2.312 -2.938 0.118 RESID 63 (L): 0.113 -0.071 -3.646 -2.387 -2.631 -0.213 RESID 64 (W): 0.830 -0.139 -4.762 -4.982 -2.329 0.164 RESID 65 (Q): -1.473 -0.513 -2.249 -3.422 -3.429 -0.342 RESID 66 (W): -1.625 -0.358 -2.904 -2.102 -5.226 -0.617 RESID 67 (R): 3.318 0.001 -0.622 -1.852 -4.579 0.457 RESID 68 (K): -1.421 -0.628 -4.184 -2.904 -4.048 -0.367 RESID 69 (S): 1.084 0.027 -3.414 -3.774 -1.434 -0.480 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 64 Average Difference: 0.300 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 65 Average Difference: 0.147 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 2.772 ppm Count: 65 Average Difference: 2.629 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 2.760 ppm Count: 68 Average Difference: 2.614 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 3.018 ppm Count: 64 Average Difference: 2.842 +/- 1.022 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 64 Average Difference: 0.130 +/- 0.489 ppm