For BMRB entry 18497: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.390 0.040 RESID 2 (P): CA 62.947 62.947 62.402 0.545 RESID 2 (P): CB 32.130 32.130 32.440 -0.310 RESID 3 (H): N 119.985 119.985 118.115 1.870 RESID 3 (H): HA 4.606 4.606 4.576 0.030 RESID 3 (H): C 176.587 176.587 175.890 0.697 RESID 3 (H): CA 56.185 56.185 55.709 0.476 RESID 3 (H): CB 30.471 30.471 30.133 0.338 RESID 3 (H): H 8.526 8.526 8.161 0.365 RESID 4 (M): N 122.338 122.338 122.654 -0.316 RESID 4 (M): HA 4.448 4.448 4.484 -0.036 RESID 4 (M): C 175.108 175.108 176.605 -1.497 RESID 4 (M): CA 55.562 55.562 55.217 0.345 RESID 4 (M): CB 33.141 33.141 33.395 -0.254 RESID 4 (M): H 8.337 8.337 8.556 -0.219 RESID 5 (S): N 116.990 116.990 119.996 -3.006 RESID 5 (S): HA 4.400 4.400 4.269 0.131 RESID 5 (S): C 177.979 177.979 173.162 4.817 RESID 5 (S): CA 58.039 58.039 58.401 -0.362 RESID 5 (S): CB 63.797 63.797 63.236 0.561 RESID 5 (S): H 8.330 8.330 8.828 -0.498 RESID 6 (Y): N 122.027 122.027 119.284 2.743 RESID 6 (Y): HA 4.510 4.510 4.727 -0.217 RESID 6 (Y): C 174.060 174.060 174.019 0.041 RESID 6 (Y): CA 57.800 57.800 57.066 0.734 RESID 6 (Y): CB 38.685 38.685 41.618 -2.933 RESID 6 (Y): H 8.201 8.201 7.334 0.867 RESID 7 (D): N 122.439 122.439 119.387 3.052 RESID 7 (D): HA 4.549 4.549 5.006 -0.457 RESID 7 (D): C 175.150 175.150 176.319 -1.169 RESID 7 (D): CA 53.640 53.640 53.803 -0.163 RESID 7 (D): CB 41.300 41.300 43.099 -1.799 RESID 7 (D): H 8.119 8.119 8.514 -0.395 RESID 8 (A): N 124.655 124.655 125.315 -0.660 RESID 8 (A): HA 4.230 4.230 4.103 0.127 RESID 8 (A): C 175.935 175.935 179.374 -3.439 RESID 8 (A): CA 52.893 52.893 54.721 -1.828 RESID 8 (A): CB 18.850 18.850 18.646 0.204 RESID 8 (A): H 8.235 8.235 8.701 -0.466 RESID 9 (N): N 116.133 116.133 116.614 -0.481 RESID 9 (N): HA 4.690 4.690 4.608 0.082 RESID 9 (N): C 177.718 177.718 176.262 1.456 RESID 9 (N): CA 53.800 53.800 55.328 -1.528 RESID 9 (N): CB 38.770 38.770 39.116 -0.346 RESID 9 (N): H 8.417 8.417 8.358 0.059 RESID 10 (V): N 119.557 119.557 113.456 6.101 RESID 10 (V): HA 4.177 4.177 4.447 -0.270 RESID 10 (V): C 174.930 174.930 175.015 -0.085 RESID 10 (V): CA 61.880 61.880 61.558 0.322 RESID 10 (V): CB 32.660 32.660 31.162 1.498 RESID 10 (V): H 7.859 7.859 7.921 -0.062 RESID 11 (I): N 126.561 126.561 121.962 4.599 RESID 11 (I): HA 4.040 4.040 4.636 -0.596 RESID 11 (I): C 175.935 175.935 174.771 1.164 RESID 11 (I): CA 59.500 59.500 59.886 -0.386 RESID 11 (I): CB 37.700 37.700 41.946 -4.246 RESID 11 (I): H 8.283 8.283 7.488 0.795 RESID 12 (D): N 128.161 128.161 128.145 0.016 RESID 12 (D): HA 4.730 4.730 4.902 -0.172 RESID 12 (D): C 174.891 174.891 176.667 -1.776 RESID 12 (D): CA 53.427 53.427 54.309 -0.882 RESID 12 (D): CB 42.220 42.220 40.968 1.252 RESID 12 (D): H 8.477 8.477 8.581 -0.104 RESID 13 (D): N 127.435 127.435 126.152 1.283 RESID 13 (D): HA 4.316 4.316 4.268 0.048 RESID 13 (D): C 175.369 175.369 177.607 -2.238 RESID 13 (D): CA 57.600 57.600 57.779 -0.179 RESID 13 (D): CB 41.160 41.160 41.345 -0.185 RESID 13 (D): H 8.698 8.698 8.702 -0.004 RESID 14 (E): N 119.796 119.796 120.923 -1.127 RESID 14 (E): HA 4.035 4.035 4.025 0.010 RESID 14 (E): C 178.588 178.588 177.448 1.140 RESID 14 (E): CA 59.500 59.500 59.632 -0.132 RESID 14 (E): CB 28.900 28.900 29.170 -0.270 RESID 14 (E): H 8.205 8.205 8.707 -0.502 RESID 15 (A): N 124.156 124.156 122.556 1.600 RESID 15 (A): HA 4.176 4.176 4.011 0.165 RESID 15 (A): C 179.502 179.502 179.493 0.009 RESID 15 (A): CA 55.000 55.000 54.692 0.308 RESID 15 (A): CB 18.900 18.900 18.118 0.782 RESID 15 (A): H 8.473 8.473 7.883 0.590 RESID 16 (V): N 117.585 117.585 119.173 -1.588 RESID 16 (V): HA 3.534 3.534 3.646 -0.112 RESID 16 (V): C 179.545 179.545 178.280 1.265 RESID 16 (V): CA 68.000 68.000 67.298 0.702 RESID 16 (V): CB 31.600 31.600 30.958 0.642 RESID 16 (V): H 8.181 8.181 8.753 -0.572 RESID 17 (K): N 119.377 119.377 120.579 -1.202 RESID 17 (K): HA 3.956 3.956 3.891 0.065 RESID 17 (K): C 178.197 178.197 178.797 -0.600 RESID 17 (K): CA 60.020 60.020 60.238 -0.218 RESID 17 (K): CB 32.130 32.130 32.387 -0.257 RESID 17 (K): H 8.001 8.001 8.385 -0.384 RESID 18 (E): N 120.395 120.395 119.339 1.056 RESID 18 (E): HA 4.140 4.140 4.043 0.097 RESID 18 (E): C 178.849 178.849 179.153 -0.304 RESID 18 (E): CA 59.800 59.800 59.494 0.306 RESID 18 (E): CB 29.493 29.493 29.777 -0.284 RESID 18 (E): H 7.943 7.943 8.184 -0.241 RESID 19 (V): N 121.088 121.088 120.463 0.625 RESID 19 (V): HA 3.650 3.650 3.744 -0.094 RESID 19 (V): C 179.415 179.415 178.236 1.179 RESID 19 (V): CA 67.980 67.980 66.931 1.049 RESID 19 (V): CB 31.600 31.600 31.330 0.270 RESID 19 (V): H 8.335 8.335 8.692 -0.357 RESID 20 (C): N 117.290 117.290 118.152 -0.862 RESID 20 (C): HA 4.680 4.680 4.286 0.394 RESID 20 (C): C 178.110 178.110 177.272 0.838 RESID 20 (C): CA 63.200 63.200 63.963 -0.763 RESID 20 (C): CB 26.800 26.800 27.044 -0.244 RESID 20 (C): H 8.434 8.434 8.203 0.231 RESID 21 (E): N 118.195 118.195 118.535 -0.340 RESID 21 (E): HA 4.139 4.139 4.176 -0.037 RESID 21 (E): C 178.153 178.153 178.207 -0.054 RESID 21 (E): CA 59.750 59.750 58.692 1.058 RESID 21 (E): CB 29.500 29.500 29.164 0.336 RESID 21 (E): H 7.972 7.972 7.849 0.123 RESID 22 (K): N 119.095 119.095 119.037 0.058 RESID 22 (K): HA 4.005 4.005 4.230 -0.225 RESID 22 (K): C 179.371 179.371 178.003 1.368 RESID 22 (K): CA 58.700 58.700 57.991 0.709 RESID 22 (K): CB 32.920 32.920 33.114 -0.194 RESID 22 (K): H 8.071 8.071 8.070 0.001 RESID 23 (F): N 114.252 114.252 118.313 -4.061 RESID 23 (F): HA 4.430 4.430 4.423 0.007 RESID 23 (F): C 178.197 178.197 174.606 3.591 RESID 23 (F): CA 58.430 58.430 59.076 -0.646 RESID 23 (F): CB 38.770 38.770 40.225 -1.455 RESID 23 (F): H 8.491 8.491 8.177 0.314 RESID 24 (E): N 119.819 119.819 117.329 2.490 RESID 24 (E): HA 4.070 4.070 4.091 -0.021 RESID 24 (E): C 177.457 177.457 175.412 2.045 RESID 24 (E): CA 56.830 56.830 56.856 -0.026 RESID 24 (E): CB 26.800 26.800 27.062 -0.262 RESID 24 (E): H 7.867 7.867 8.242 -0.375 RESID 25 (C): N 114.633 114.633 116.971 -2.338 RESID 25 (C): HA 5.387 5.387 4.905 0.482 RESID 25 (C): C 174.760 174.760 173.389 1.371 RESID 25 (C): CA 54.761 54.761 55.924 -1.163 RESID 25 (C): CB 31.600 31.600 31.322 0.278 RESID 25 (C): H 8.156 8.156 8.611 -0.455 RESID 26 (T): N 109.312 109.312 113.291 -3.979 RESID 26 (T): HA 4.770 4.770 4.684 0.086 RESID 26 (T): C 173.499 173.499 175.535 -2.036 RESID 26 (T): CA 60.723 60.723 61.058 -0.335 RESID 26 (T): CB 72.000 72.000 71.778 0.222 RESID 26 (T): H 8.460 8.460 9.275 -0.815 RESID 27 (E): N 122.233 122.233 123.572 -1.339 RESID 27 (E): HA 3.510 3.510 3.949 -0.439 RESID 27 (E): C 176.544 176.544 178.777 -2.233 RESID 27 (E): CA 60.550 60.550 60.454 0.096 RESID 27 (E): CB 28.950 28.950 29.285 -0.335 RESID 27 (E): H 9.327 9.327 8.961 0.366 RESID 28 (S): N 112.925 112.925 114.732 -1.807 RESID 28 (S): HA 4.062 4.062 4.125 -0.063 RESID 28 (S): C 178.545 178.545 176.804 1.741 RESID 28 (S): CA 61.350 61.350 61.170 0.180 RESID 28 (S): CB 62.400 62.400 62.597 -0.197 RESID 28 (S): H 8.320 8.320 8.532 -0.212 RESID 29 (E): N 121.736 121.736 122.170 -0.434 RESID 29 (E): HA 3.990 3.990 4.020 -0.030 RESID 29 (E): C 176.674 176.674 178.495 -1.821 RESID 29 (E): CA 59.750 59.750 59.216 0.534 RESID 29 (E): CB 29.470 29.470 29.613 -0.143 RESID 29 (E): H 7.512 7.512 7.557 -0.045 RESID 30 (V): N 119.480 119.480 119.975 -0.495 RESID 30 (V): HA 3.377 3.377 3.508 -0.131 RESID 30 (V): C 179.241 179.241 177.917 1.324 RESID 30 (V): CA 66.660 66.660 66.689 -0.029 RESID 30 (V): CB 31.070 31.070 31.646 -0.576 RESID 30 (V): H 7.492 7.492 7.602 -0.110 RESID 31 (M): N 117.220 117.220 117.381 -0.161 RESID 31 (M): HA 3.870 3.870 3.851 0.019 RESID 31 (M): C 177.936 177.936 178.162 -0.226 RESID 31 (M): CA 57.630 57.630 59.020 -1.390 RESID 31 (M): CB 30.270 30.270 32.060 -1.790 RESID 31 (M): H 8.302 8.302 8.571 -0.269 RESID 32 (N): N 116.672 116.672 118.883 -2.211 RESID 32 (N): HA 4.390 4.390 4.349 0.041 RESID 32 (N): C 176.065 176.065 177.391 -1.326 RESID 32 (N): CA 56.030 56.030 56.637 -0.607 RESID 32 (N): CB 37.710 37.710 38.455 -0.745 RESID 32 (N): H 8.313 8.313 8.146 0.167 RESID 33 (S): N 117.471 117.471 114.227 3.244 RESID 33 (S): HA 4.150 4.150 4.212 -0.062 RESID 33 (S): C 178.806 178.806 175.497 3.309 RESID 33 (S): CA 62.950 62.950 60.675 2.276 RESID 33 (S): CB 62.600 62.600 63.260 -0.660 RESID 33 (S): H 7.851 7.851 7.600 0.251 RESID 34 (L): N 122.839 122.839 119.324 3.515 RESID 34 (L): HA 3.879 3.879 4.105 -0.226 RESID 34 (L): C 177.892 177.892 177.278 0.614 RESID 34 (L): CA 57.630 57.630 56.234 1.396 RESID 34 (L): CB 40.800 40.800 42.436 -1.636 RESID 34 (L): H 8.128 8.128 7.299 0.829 RESID 35 (Y): N 116.666 116.666 117.316 -0.650 RESID 35 (Y): HA 4.610 4.610 4.299 0.311 RESID 35 (Y): C 179.067 179.067 175.864 3.203 RESID 35 (Y): CA 57.890 57.890 59.878 -1.988 RESID 35 (Y): CB 37.710 37.710 41.910 -4.199 RESID 35 (Y): H 7.924 7.924 7.908 0.016 RESID 36 (S): N 114.801 114.801 112.950 1.851 RESID 36 (S): HA 4.080 4.080 4.457 -0.377 RESID 36 (S): C 177.283 177.283 175.019 2.264 RESID 36 (S): CA 60.519 60.519 58.499 2.020 RESID 36 (S): CB 64.240 64.240 65.928 -1.688 RESID 36 (S): H 7.715 7.715 8.656 -0.941 RESID 37 (G): N 109.803 109.803 111.480 -1.677 RESID 37 (G): C 175.978 175.978 172.604 3.374 RESID 37 (G): CA 45.678 45.678 45.289 0.389 RESID 37 (G): H 8.017 8.017 7.904 0.113 RESID 38 (D): N 120.613 120.613 118.591 2.022 RESID 38 (D): HA 5.025 5.025 4.941 0.084 RESID 38 (D): C 173.368 173.368 174.597 -1.229 RESID 38 (D): CA 50.720 50.720 51.975 -1.256 RESID 38 (D): CB 41.420 41.420 42.928 -1.508 RESID 38 (D): H 8.006 8.006 8.004 0.002 RESID 39 (P): HA 4.340 4.340 4.214 0.126 RESID 39 (P): CA 63.750 63.750 64.393 -0.643 RESID 39 (P): CB 32.130 32.130 32.051 0.079 RESID 40 (Q): N 115.056 115.056 114.474 0.582 RESID 40 (Q): HA 4.280 4.280 4.206 0.074 RESID 40 (Q): C 177.066 177.066 176.261 0.805 RESID 40 (Q): CA 54.710 54.710 55.838 -1.128 RESID 40 (Q): CB 28.680 28.680 28.927 -0.247 RESID 40 (Q): H 8.237 8.237 8.105 0.132 RESID 41 (D): N 122.839 122.839 121.451 1.388 RESID 41 (D): HA 4.313 4.313 4.588 -0.275 RESID 41 (D): C 175.804 175.804 177.345 -1.541 RESID 41 (D): CA 55.240 55.240 54.044 1.196 RESID 41 (D): CB 42.220 42.220 42.666 -0.446 RESID 41 (D): H 7.211 7.211 7.764 -0.553 RESID 42 (Q): N 124.547 124.547 122.733 1.814 RESID 42 (Q): HA 3.860 3.860 4.072 -0.212 RESID 42 (Q): C 177.196 177.196 177.854 -0.658 RESID 42 (Q): CA 59.220 59.220 59.262 -0.042 RESID 42 (Q): CB 28.400 28.400 29.034 -0.634 RESID 42 (Q): H 8.719 8.719 8.770 -0.051 RESID 43 (L): N 118.960 118.960 118.640 0.320 RESID 43 (L): HA 3.685 3.685 3.378 0.307 RESID 43 (L): C 178.066 178.066 178.556 -0.490 RESID 43 (L): CA 57.360 57.360 57.329 0.031 RESID 43 (L): CB 40.390 40.390 41.379 -0.989 RESID 43 (L): H 8.206 8.206 8.092 0.114 RESID 44 (A): N 121.666 121.666 122.192 -0.526 RESID 44 (A): HA 3.879 3.879 4.079 -0.200 RESID 44 (A): C 178.327 178.327 179.517 -1.190 RESID 44 (A): CA 54.710 54.710 54.782 -0.072 RESID 44 (A): CB 18.580 18.580 18.256 0.324 RESID 44 (A): H 7.402 7.402 7.534 -0.132 RESID 45 (V): N 118.589 118.589 120.241 -1.652 RESID 45 (V): HA 3.660 3.660 3.722 -0.062 RESID 45 (V): C 179.893 179.893 178.088 1.805 RESID 45 (V): CA 66.400 66.400 66.494 -0.094 RESID 45 (V): CB 32.131 32.131 30.932 1.199 RESID 45 (V): H 8.449 8.449 8.532 -0.083 RESID 46 (A): N 121.006 121.006 123.035 -2.029 RESID 46 (A): HA 4.130 4.130 4.047 0.083 RESID 46 (A): C 179.110 179.110 179.203 -0.093 RESID 46 (A): CA 54.970 54.970 55.405 -0.435 RESID 46 (A): CB 19.110 19.110 17.905 1.205 RESID 46 (A): H 7.654 7.654 8.254 -0.600 RESID 47 (Y): N 119.140 119.140 119.826 -0.686 RESID 47 (Y): HA 3.750 3.750 3.997 -0.247 RESID 47 (Y): C 179.328 179.328 177.460 1.868 RESID 47 (Y): CA 61.880 61.880 61.891 -0.011 RESID 47 (Y): CB 38.500 38.500 38.400 0.100 RESID 47 (Y): H 8.077 8.077 7.773 0.304 RESID 48 (H): N 116.422 116.422 119.014 -2.592 RESID 48 (H): HA 4.100 4.100 4.129 -0.029 RESID 48 (H): C 178.023 178.023 177.604 0.419 RESID 48 (H): CA 60.020 60.020 60.113 -0.093 RESID 48 (H): CB 28.940 28.940 30.511 -1.571 RESID 48 (H): H 8.326 8.326 8.472 -0.146 RESID 49 (L): N 120.974 120.974 120.073 0.901 RESID 49 (L): HA 4.155 4.155 3.946 0.209 RESID 49 (L): C 177.417 177.417 179.227 -1.810 RESID 49 (L): CA 57.890 57.890 57.873 0.017 RESID 49 (L): CB 41.960 41.960 41.756 0.204 RESID 49 (L): H 8.237 8.237 8.451 -0.214 RESID 50 (I): N 119.715 119.715 119.682 0.033 RESID 50 (I): HA 3.620 3.620 3.590 0.030 RESID 50 (I): C 179.502 179.502 177.706 1.796 RESID 50 (I): CA 65.060 65.060 65.506 -0.446 RESID 50 (I): CB 37.970 37.970 37.854 0.116 RESID 50 (I): H 7.543 7.543 8.610 -1.067 RESID 51 (I): N 117.995 117.995 121.337 -3.342 RESID 51 (I): HA 3.540 3.540 3.497 0.043 RESID 51 (I): C 179.197 179.197 178.093 1.104 RESID 51 (I): CA 63.740 63.740 65.490 -1.750 RESID 51 (I): CB 36.650 36.650 37.447 -0.796 RESID 51 (I): H 7.475 7.475 8.050 -0.575 RESID 52 (D): N 121.642 121.642 120.564 1.078 RESID 52 (D): HA 4.440 4.440 4.201 0.239 RESID 52 (D): C 179.197 179.197 177.966 1.231 RESID 52 (D): CA 57.100 57.100 57.754 -0.654 RESID 52 (D): CB 40.300 40.300 40.770 -0.470 RESID 52 (D): H 8.559 8.559 8.105 0.454 RESID 53 (N): N 117.131 117.131 118.502 -1.371 RESID 53 (N): HA 4.610 4.610 4.301 0.309 RESID 53 (N): C 178.545 178.545 177.397 1.148 RESID 53 (N): CA 54.700 54.700 56.398 -1.698 RESID 53 (N): CB 38.700 38.700 38.799 -0.099 RESID 53 (N): H 8.106 8.106 8.048 0.058 RESID 54 (R): N 119.929 119.929 119.704 0.225 RESID 54 (R): HA 4.120 4.120 4.028 0.092 RESID 54 (R): C 176.892 176.892 178.619 -1.727 RESID 54 (R): CA 58.160 58.160 58.934 -0.774 RESID 54 (R): CB 30.270 30.270 30.132 0.138 RESID 54 (R): H 7.797 7.797 8.280 -0.483 RESID 55 (R): N 119.227 119.227 116.900 2.327 RESID 55 (R): HA 4.174 4.174 4.164 0.010 RESID 55 (R): C 175.108 175.108 178.095 -2.987 RESID 55 (R): CA 61.880 61.880 58.633 3.247 RESID 55 (R): CB 32.660 32.660 31.019 1.641 RESID 55 (R): H 7.857 7.857 7.665 0.192 RESID 56 (I): N 116.676 116.676 117.545 -0.869 RESID 56 (I): HA 4.010 4.010 4.124 -0.114 RESID 56 (I): C 176.065 176.065 177.660 -1.595 RESID 56 (I): CA 62.140 62.140 61.966 0.174 RESID 56 (I): CB 38.240 38.240 38.191 0.049 RESID 56 (I): H 8.317 8.317 8.370 -0.053 RESID 57 (M): N 122.058 122.058 119.590 2.468 RESID 57 (M): HA 4.420 4.420 4.033 0.387 RESID 57 (M): C 177.283 177.283 178.453 -1.170 RESID 57 (M): CA 56.030 56.030 59.398 -3.368 RESID 57 (M): CB 32.515 32.515 32.156 0.359 RESID 57 (M): H 8.177 8.177 7.797 0.380 RESID 58 (N): N 118.892 118.892 118.001 0.891 RESID 58 (N): HA 4.690 4.690 4.509 0.181 RESID 58 (N): C 176.500 176.500 176.764 -0.264 RESID 58 (N): CA 53.653 53.653 55.654 -2.001 RESID 58 (N): CB 38.770 38.770 38.541 0.229 RESID 58 (N): H 8.238 8.238 8.419 -0.181 RESID 59 (Q): N 120.456 120.456 116.488 3.968 RESID 59 (Q): HA 4.310 4.310 4.342 -0.032 RESID 59 (Q): C 175.326 175.326 176.919 -1.593 RESID 59 (Q): CA 56.030 56.030 56.607 -0.577 RESID 59 (Q): CB 28.800 28.800 30.141 -1.341 RESID 59 (Q): H 8.196 8.196 7.791 0.405 RESID 60 (A): N 125.116 125.116 122.404 2.712 RESID 60 (A): HA 4.382 4.382 4.241 0.141 RESID 60 (A): CA 52.300 52.300 53.469 -1.169 RESID 60 (A): CB 19.110 19.110 19.550 -0.440 RESID 60 (A): H 8.293 8.293 8.174 0.119 RESID 61 (S): N 115.686 115.686 109.972 5.714 RESID 61 (S): HA 4.470 4.470 4.650 -0.180 RESID 61 (S): C 175.674 175.674 172.088 3.586 RESID 61 (S): CA 58.160 58.160 57.950 0.210 RESID 61 (S): CB 63.740 63.740 64.637 -0.897 RESID 61 (S): H 8.290 8.290 7.541 0.749 N HA C CA CB H RESID 3 (H): 1.870 0.030 0.697 0.476 0.338 0.365 RESID 4 (M): -0.316 -0.036 -1.497 0.345 -0.254 -0.219 RESID 5 (S): -3.006 0.131 4.817 -0.362 0.561 -0.498 RESID 6 (Y): 2.743 -0.217 0.041 0.734 -2.933 0.867 RESID 7 (D): 3.052 -0.457 -1.169 -0.163 -1.799 -0.395 RESID 8 (A): -0.660 0.127 -3.439 -1.828 0.204 -0.466 RESID 9 (N): -0.481 0.082 1.456 -1.528 -0.346 0.059 RESID 10 (V): 6.101 -0.270 -0.085 0.322 1.498 -0.062 RESID 11 (I): 4.599 -0.596 1.164 -0.386 -4.246 0.795 RESID 12 (D): 0.016 -0.172 -1.776 -0.882 1.252 -0.104 RESID 13 (D): 1.283 0.048 -2.238 -0.179 -0.185 -0.004 RESID 14 (E): -1.127 0.010 1.140 -0.132 -0.270 -0.502 RESID 15 (A): 1.600 0.165 0.009 0.308 0.782 0.590 RESID 16 (V): -1.588 -0.112 1.265 0.702 0.642 -0.572 RESID 17 (K): -1.202 0.065 -0.600 -0.218 -0.257 -0.384 RESID 18 (E): 1.056 0.097 -0.304 0.306 -0.284 -0.241 RESID 19 (V): 0.625 -0.094 1.179 1.049 0.270 -0.357 RESID 20 (C): -0.862 0.394 0.838 -0.763 -0.244 0.231 RESID 21 (E): -0.340 -0.037 -0.054 1.058 0.336 0.123 RESID 22 (K): 0.058 -0.225 1.368 0.709 -0.194 0.001 RESID 23 (F): -4.061 0.007 3.591 -0.646 -1.455 0.314 RESID 24 (E): 2.490 -0.021 2.045 -0.026 -0.262 -0.375 RESID 25 (C): -2.338 0.482 1.371 -1.163 0.278 -0.455 RESID 26 (T): -3.979 0.086 -2.036 -0.335 0.222 -0.815 RESID 27 (E): -1.339 -0.439 -2.233 0.096 -0.335 0.366 RESID 28 (S): -1.807 -0.063 1.741 0.180 -0.197 -0.212 RESID 29 (E): -0.434 -0.030 -1.821 0.534 -0.143 -0.045 RESID 30 (V): -0.495 -0.131 1.324 -0.029 -0.576 -0.110 RESID 31 (M): -0.161 0.019 -0.226 -1.390 -1.790 -0.269 RESID 32 (N): -2.211 0.041 -1.326 -0.607 -0.745 0.167 RESID 33 (S): 3.244 -0.062 3.309 2.276 -0.660 0.251 RESID 34 (L): 3.515 -0.226 0.614 1.396 -1.636 0.829 RESID 35 (Y): -0.650 0.311 3.203 -1.988 -4.199 0.016 RESID 36 (S): 1.851 -0.377 2.264 2.020 -1.688 -0.941 RESID 37 (G): -1.677 ----- 3.374 0.389 ----- 0.113 RESID 38 (D): 2.022 0.084 -1.229 -1.256 -1.508 0.002 RESID 39 (P): ----- 0.126 ----- -0.643 0.079 ----- RESID 40 (Q): 0.582 0.074 0.805 -1.128 -0.247 0.132 RESID 41 (D): 1.388 -0.275 -1.541 1.196 -0.446 -0.553 RESID 42 (Q): 1.814 -0.212 -0.658 -0.042 -0.634 -0.051 RESID 43 (L): 0.320 0.307 -0.490 0.031 -0.989 0.114 RESID 44 (A): -0.526 -0.200 -1.190 -0.072 0.324 -0.132 RESID 45 (V): -1.652 -0.062 1.805 -0.094 1.199 -0.083 RESID 46 (A): -2.029 0.083 -0.093 -0.435 1.205 -0.600 RESID 47 (Y): -0.686 -0.247 1.868 -0.011 0.100 0.304 RESID 48 (H): -2.592 -0.029 0.419 -0.093 -1.571 -0.146 RESID 49 (L): 0.901 0.209 -1.810 0.017 0.204 -0.214 RESID 50 (I): 0.033 0.030 1.796 -0.446 0.116 -1.067 RESID 51 (I): -3.342 0.043 1.104 -1.750 -0.796 -0.575 RESID 52 (D): 1.078 0.239 1.231 -0.654 -0.470 0.454 RESID 53 (N): -1.371 0.309 1.148 -1.698 -0.099 0.058 RESID 54 (R): 0.225 0.092 -1.727 -0.774 0.138 -0.483 RESID 55 (R): 2.327 0.010 -2.987 3.247 1.641 0.192 RESID 56 (I): -0.869 -0.114 -1.595 0.174 0.049 -0.053 RESID 57 (M): 2.468 0.387 -1.170 -3.368 0.359 0.380 RESID 58 (N): 0.891 0.181 -0.264 -2.001 0.229 -0.181 RESID 59 (Q): 3.968 -0.032 -1.593 -0.577 -1.341 0.405 RESID 60 (A): 2.712 0.141 ----- -1.169 -0.440 0.119 RESID 61 (S): 5.714 -0.180 3.586 0.210 -0.897 0.749 DATA CS_STAT_INFO N RMS: 2.245 ppm Count: 58 Average Difference: -0.323 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 61 Average Difference: 0.006 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.824 ppm Count: 57 Average Difference: -0.271 +/- 1.820 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 60 Average Difference: 0.175 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 59 Average Difference: 0.380 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 58 Average Difference: 0.055 +/- 0.422 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.628 -0.198 RESID 2 (P): CA 62.947 62.947 62.086 0.861 RESID 2 (P): CB 32.130 32.130 33.033 -0.903 RESID 3 (H): N 119.985 119.985 121.120 -1.135 RESID 3 (H): HA 4.606 4.606 4.417 0.189 RESID 3 (H): C 176.587 176.587 176.457 0.130 RESID 3 (H): CA 56.185 56.185 57.931 -1.746 RESID 3 (H): CB 30.471 30.471 30.328 0.143 RESID 3 (H): H 8.526 8.526 8.837 -0.311 RESID 4 (M): N 122.338 122.338 117.818 4.520 RESID 4 (M): HA 4.448 4.448 4.410 0.038 RESID 4 (M): C 175.108 175.108 176.055 -0.947 RESID 4 (M): CA 55.562 55.562 56.860 -1.298 RESID 4 (M): CB 33.141 33.141 33.123 0.018 RESID 4 (M): H 8.337 8.337 8.370 -0.033 RESID 5 (S): N 116.990 116.990 112.117 4.873 RESID 5 (S): HA 4.400 4.400 4.596 -0.196 RESID 5 (S): C 177.979 177.979 172.683 5.296 RESID 5 (S): CA 58.039 58.039 58.768 -0.729 RESID 5 (S): CB 63.797 63.797 64.293 -0.496 RESID 5 (S): H 8.330 8.330 7.720 0.610 RESID 6 (Y): N 122.027 122.027 122.610 -0.583 RESID 6 (Y): HA 4.510 4.510 4.675 -0.165 RESID 6 (Y): C 174.060 174.060 173.118 0.942 RESID 6 (Y): CA 57.800 57.800 58.094 -0.294 RESID 6 (Y): CB 38.685 38.685 41.355 -2.670 RESID 6 (Y): H 8.201 8.201 7.996 0.205 RESID 7 (D): N 122.439 122.439 121.043 1.396 RESID 7 (D): HA 4.549 4.549 4.562 -0.013 RESID 7 (D): C 175.150 175.150 173.723 1.427 RESID 7 (D): CA 53.640 53.640 52.883 0.757 RESID 7 (D): CB 41.300 41.300 43.502 -2.202 RESID 7 (D): H 8.119 8.119 7.075 1.044 RESID 8 (A): N 124.655 124.655 122.567 2.088 RESID 8 (A): HA 4.230 4.230 3.871 0.359 RESID 8 (A): C 175.935 175.935 178.536 -2.601 RESID 8 (A): CA 52.893 52.893 54.352 -1.459 RESID 8 (A): CB 18.850 18.850 19.053 -0.203 RESID 8 (A): H 8.235 8.235 8.382 -0.147 RESID 9 (N): N 116.133 116.133 116.215 -0.082 RESID 9 (N): HA 4.690 4.690 4.572 0.118 RESID 9 (N): C 177.718 177.718 175.476 2.242 RESID 9 (N): CA 53.800 53.800 54.130 -0.330 RESID 9 (N): CB 38.770 38.770 39.671 -0.901 RESID 9 (N): H 8.417 8.417 7.760 0.657 RESID 10 (V): N 119.557 119.557 116.125 3.432 RESID 10 (V): HA 4.177 4.177 3.640 0.537 RESID 10 (V): C 174.930 174.930 174.986 -0.056 RESID 10 (V): CA 61.880 61.880 62.962 -1.082 RESID 10 (V): CB 32.660 32.660 29.747 2.913 RESID 10 (V): H 7.859 7.859 8.528 -0.669 RESID 11 (I): N 126.561 126.561 125.067 1.494 RESID 11 (I): HA 4.040 4.040 4.129 -0.089 RESID 11 (I): C 175.935 175.935 176.356 -0.421 RESID 11 (I): CA 59.500 59.500 61.039 -1.540 RESID 11 (I): CB 37.700 37.700 39.298 -1.598 RESID 11 (I): H 8.283 8.283 8.676 -0.393 RESID 12 (D): N 128.161 128.161 123.481 4.680 RESID 12 (D): HA 4.730 4.730 4.919 -0.189 RESID 12 (D): C 174.891 174.891 175.886 -0.995 RESID 12 (D): CA 53.427 53.427 53.279 0.148 RESID 12 (D): CB 42.220 42.220 42.195 0.025 RESID 12 (D): H 8.477 8.477 8.469 0.008 RESID 13 (D): N 127.435 127.435 127.444 -0.009 RESID 13 (D): HA 4.316 4.316 4.324 -0.008 RESID 13 (D): C 175.369 175.369 177.309 -1.940 RESID 13 (D): CA 57.600 57.600 57.100 0.500 RESID 13 (D): CB 41.160 41.160 41.353 -0.193 RESID 13 (D): H 8.698 8.698 8.923 -0.225 RESID 14 (E): N 119.796 119.796 119.262 0.534 RESID 14 (E): HA 4.035 4.035 4.006 0.029 RESID 14 (E): C 178.588 178.588 178.133 0.455 RESID 14 (E): CA 59.500 59.500 59.310 0.190 RESID 14 (E): CB 28.900 28.900 29.630 -0.730 RESID 14 (E): H 8.205 8.205 8.647 -0.442 RESID 15 (A): N 124.156 124.156 123.048 1.108 RESID 15 (A): HA 4.176 4.176 4.109 0.067 RESID 15 (A): C 179.502 179.502 179.794 -0.292 RESID 15 (A): CA 55.000 55.000 55.216 -0.216 RESID 15 (A): CB 18.900 18.900 18.208 0.692 RESID 15 (A): H 8.473 8.473 7.839 0.634 RESID 16 (V): N 117.585 117.585 118.318 -0.733 RESID 16 (V): HA 3.534 3.534 3.642 -0.108 RESID 16 (V): C 179.545 179.545 178.236 1.309 RESID 16 (V): CA 68.000 68.000 66.811 1.190 RESID 16 (V): CB 31.600 31.600 30.872 0.728 RESID 16 (V): H 8.181 8.181 8.642 -0.461 RESID 17 (K): N 119.377 119.377 120.518 -1.141 RESID 17 (K): HA 3.956 3.956 4.032 -0.076 RESID 17 (K): C 178.197 178.197 179.215 -1.018 RESID 17 (K): CA 60.020 60.020 59.290 0.730 RESID 17 (K): CB 32.130 32.130 32.120 0.010 RESID 17 (K): H 8.001 8.001 8.041 -0.040 RESID 18 (E): N 120.395 120.395 119.462 0.933 RESID 18 (E): HA 4.140 4.140 4.112 0.028 RESID 18 (E): C 178.849 178.849 179.133 -0.284 RESID 18 (E): CA 59.800 59.800 59.211 0.589 RESID 18 (E): CB 29.493 29.493 29.614 -0.121 RESID 18 (E): H 7.943 7.943 8.043 -0.100 RESID 19 (V): N 121.088 121.088 120.263 0.825 RESID 19 (V): HA 3.650 3.650 3.769 -0.119 RESID 19 (V): C 179.415 179.415 178.351 1.064 RESID 19 (V): CA 67.980 67.980 66.650 1.331 RESID 19 (V): CB 31.600 31.600 30.942 0.658 RESID 19 (V): H 8.335 8.335 8.702 -0.367 RESID 20 (C): N 117.290 117.290 118.445 -1.155 RESID 20 (C): HA 4.680 4.680 4.060 0.620 RESID 20 (C): C 178.110 178.110 177.160 0.950 RESID 20 (C): CA 63.200 63.200 63.017 0.183 RESID 20 (C): CB 26.800 26.800 27.285 -0.485 RESID 20 (C): H 8.434 8.434 8.255 0.179 RESID 21 (E): N 118.195 118.195 119.153 -0.958 RESID 21 (E): HA 4.139 4.139 4.123 0.016 RESID 21 (E): C 178.153 178.153 178.917 -0.764 RESID 21 (E): CA 59.750 59.750 58.927 0.823 RESID 21 (E): CB 29.500 29.500 29.535 -0.035 RESID 21 (E): H 7.972 7.972 7.865 0.107 RESID 22 (K): N 119.095 119.095 119.567 -0.472 RESID 22 (K): HA 4.005 4.005 4.130 -0.125 RESID 22 (K): C 179.371 179.371 178.437 0.934 RESID 22 (K): CA 58.700 58.700 59.042 -0.342 RESID 22 (K): CB 32.920 32.920 32.746 0.174 RESID 22 (K): H 8.071 8.071 8.324 -0.253 RESID 23 (F): N 114.252 114.252 117.327 -3.075 RESID 23 (F): HA 4.430 4.430 4.515 -0.085 RESID 23 (F): C 178.197 178.197 174.743 3.454 RESID 23 (F): CA 58.430 58.430 58.037 0.393 RESID 23 (F): CB 38.770 38.770 39.819 -1.049 RESID 23 (F): H 8.491 8.491 8.147 0.344 RESID 24 (E): N 119.819 119.819 115.977 3.842 RESID 24 (E): HA 4.070 4.070 3.917 0.153 RESID 24 (E): C 177.457 177.457 175.852 1.605 RESID 24 (E): CA 56.830 56.830 57.325 -0.495 RESID 24 (E): CB 26.800 26.800 26.907 -0.107 RESID 24 (E): H 7.867 7.867 8.444 -0.577 RESID 25 (C): N 114.633 114.633 117.294 -2.661 RESID 25 (C): HA 5.387 5.387 4.870 0.517 RESID 25 (C): C 174.760 174.760 174.198 0.562 RESID 25 (C): CA 54.761 54.761 56.853 -2.092 RESID 25 (C): CB 31.600 31.600 29.962 1.638 RESID 25 (C): H 8.156 8.156 7.854 0.302 RESID 26 (T): N 109.312 109.312 111.118 -1.806 RESID 26 (T): HA 4.770 4.770 4.603 0.167 RESID 26 (T): C 173.499 173.499 174.769 -1.270 RESID 26 (T): CA 60.723 60.723 60.964 -0.241 RESID 26 (T): CB 72.000 72.000 71.897 0.103 RESID 26 (T): H 8.460 8.460 7.896 0.564 RESID 27 (E): N 122.233 122.233 124.188 -1.955 RESID 27 (E): HA 3.510 3.510 3.881 -0.371 RESID 27 (E): C 176.544 176.544 178.173 -1.629 RESID 27 (E): CA 60.550 60.550 60.840 -0.290 RESID 27 (E): CB 28.950 28.950 29.381 -0.431 RESID 27 (E): H 9.327 9.327 9.060 0.267 RESID 28 (S): N 112.925 112.925 114.451 -1.526 RESID 28 (S): HA 4.062 4.062 4.170 -0.107 RESID 28 (S): C 178.545 178.545 176.227 2.318 RESID 28 (S): CA 61.350 61.350 61.150 0.200 RESID 28 (S): CB 62.400 62.400 62.754 -0.354 RESID 28 (S): H 8.320 8.320 8.507 -0.187 RESID 29 (E): N 121.736 121.736 121.654 0.082 RESID 29 (E): HA 3.990 3.990 4.184 -0.194 RESID 29 (E): C 176.674 176.674 178.638 -1.964 RESID 29 (E): CA 59.750 59.750 58.673 1.077 RESID 29 (E): CB 29.470 29.470 29.474 -0.004 RESID 29 (E): H 7.512 7.512 7.526 -0.014 RESID 30 (V): N 119.480 119.480 120.568 -1.088 RESID 30 (V): HA 3.377 3.377 3.627 -0.250 RESID 30 (V): C 179.241 179.241 178.182 1.059 RESID 30 (V): CA 66.660 66.660 66.544 0.116 RESID 30 (V): CB 31.070 31.070 31.610 -0.540 RESID 30 (V): H 7.492 7.492 8.057 -0.565 RESID 31 (M): N 117.220 117.220 117.663 -0.443 RESID 31 (M): HA 3.870 3.870 3.893 -0.023 RESID 31 (M): C 177.936 177.936 178.309 -0.373 RESID 31 (M): CA 57.630 57.630 59.252 -1.622 RESID 31 (M): CB 30.270 30.270 32.117 -1.847 RESID 31 (M): H 8.302 8.302 8.386 -0.084 RESID 32 (N): N 116.672 116.672 118.887 -2.215 RESID 32 (N): HA 4.390 4.390 4.389 0.001 RESID 32 (N): C 176.065 176.065 177.793 -1.728 RESID 32 (N): CA 56.030 56.030 56.951 -0.921 RESID 32 (N): CB 37.710 37.710 38.429 -0.719 RESID 32 (N): H 8.313 8.313 8.178 0.135 RESID 33 (S): N 117.471 117.471 115.382 2.089 RESID 33 (S): HA 4.150 4.150 4.258 -0.108 RESID 33 (S): C 178.806 178.806 175.734 3.072 RESID 33 (S): CA 62.950 62.950 61.397 1.553 RESID 33 (S): CB 62.600 62.600 63.256 -0.656 RESID 33 (S): H 7.851 7.851 7.608 0.243 RESID 34 (L): N 122.839 122.839 121.070 1.769 RESID 34 (L): HA 3.879 3.879 4.195 -0.316 RESID 34 (L): C 177.892 177.892 177.701 0.191 RESID 34 (L): CA 57.630 57.630 56.447 1.183 RESID 34 (L): CB 40.800 40.800 41.831 -1.031 RESID 34 (L): H 8.128 8.128 7.400 0.728 RESID 35 (Y): N 116.666 116.666 121.399 -4.733 RESID 35 (Y): HA 4.610 4.610 4.100 0.510 RESID 35 (Y): C 179.067 179.067 177.476 1.591 RESID 35 (Y): CA 57.890 57.890 61.453 -3.563 RESID 35 (Y): CB 37.710 37.710 38.952 -1.242 RESID 35 (Y): H 7.924 7.924 8.285 -0.361 RESID 36 (S): N 114.801 114.801 113.765 1.036 RESID 36 (S): HA 4.080 4.080 4.261 -0.181 RESID 36 (S): C 177.283 177.283 175.613 1.670 RESID 36 (S): CA 60.519 60.519 59.729 0.790 RESID 36 (S): CB 64.240 64.240 64.301 -0.061 RESID 36 (S): H 7.715 7.715 8.432 -0.717 RESID 37 (G): N 109.803 109.803 111.031 -1.228 RESID 37 (G): C 175.978 175.978 173.769 2.209 RESID 37 (G): CA 45.678 45.678 44.788 0.891 RESID 37 (G): H 8.017 8.017 7.685 0.332 RESID 38 (D): N 120.613 120.613 122.264 -1.651 RESID 38 (D): HA 5.025 5.025 5.007 0.018 RESID 38 (D): C 173.368 173.368 176.428 -3.060 RESID 38 (D): CA 50.720 50.720 50.854 -0.134 RESID 38 (D): CB 41.420 41.420 42.387 -0.967 RESID 38 (D): H 8.006 8.006 8.149 -0.143 RESID 39 (P): HA 4.340 4.340 4.478 -0.138 RESID 39 (P): CA 63.750 63.750 63.814 -0.064 RESID 39 (P): CB 32.130 32.130 32.353 -0.223 RESID 40 (Q): N 115.056 115.056 116.703 -1.647 RESID 40 (Q): HA 4.280 4.280 4.242 0.038 RESID 40 (Q): C 177.066 177.066 176.115 0.951 RESID 40 (Q): CA 54.710 54.710 55.945 -1.235 RESID 40 (Q): CB 28.680 28.680 28.922 -0.241 RESID 40 (Q): H 8.237 8.237 8.104 0.133 RESID 41 (D): N 122.839 122.839 121.211 1.628 RESID 41 (D): HA 4.313 4.313 4.495 -0.182 RESID 41 (D): C 175.804 175.804 177.664 -1.860 RESID 41 (D): CA 55.240 55.240 54.160 1.080 RESID 41 (D): CB 42.220 42.220 42.510 -0.290 RESID 41 (D): H 7.211 7.211 7.402 -0.191 RESID 42 (Q): N 124.547 124.547 123.458 1.089 RESID 42 (Q): HA 3.860 3.860 4.050 -0.190 RESID 42 (Q): C 177.196 177.196 177.652 -0.456 RESID 42 (Q): CA 59.220 59.220 59.296 -0.076 RESID 42 (Q): CB 28.400 28.400 29.100 -0.700 RESID 42 (Q): H 8.719 8.719 8.838 -0.119 RESID 43 (L): N 118.960 118.960 118.447 0.513 RESID 43 (L): HA 3.685 3.685 3.869 -0.184 RESID 43 (L): C 178.066 178.066 178.448 -0.382 RESID 43 (L): CA 57.360 57.360 56.733 0.627 RESID 43 (L): CB 40.390 40.390 41.337 -0.947 RESID 43 (L): H 8.206 8.206 8.132 0.074 RESID 44 (A): N 121.666 121.666 123.311 -1.645 RESID 44 (A): HA 3.879 3.879 4.088 -0.209 RESID 44 (A): C 178.327 178.327 179.564 -1.237 RESID 44 (A): CA 54.710 54.710 54.984 -0.274 RESID 44 (A): CB 18.580 18.580 18.242 0.338 RESID 44 (A): H 7.402 7.402 7.662 -0.260 RESID 45 (V): N 118.589 118.589 120.130 -1.541 RESID 45 (V): HA 3.660 3.660 3.604 0.056 RESID 45 (V): C 179.893 179.893 177.817 2.076 RESID 45 (V): CA 66.400 66.400 66.880 -0.480 RESID 45 (V): CB 32.131 32.131 31.238 0.893 RESID 45 (V): H 8.449 8.449 8.483 -0.034 RESID 46 (A): N 121.006 121.006 122.572 -1.566 RESID 46 (A): HA 4.130 4.130 3.770 0.360 RESID 46 (A): C 179.110 179.110 179.112 -0.002 RESID 46 (A): CA 54.970 54.970 55.057 -0.087 RESID 46 (A): CB 19.110 19.110 17.210 1.900 RESID 46 (A): H 7.654 7.654 7.943 -0.289 RESID 47 (Y): N 119.140 119.140 119.875 -0.735 RESID 47 (Y): HA 3.750 3.750 3.956 -0.206 RESID 47 (Y): C 179.328 179.328 177.433 1.895 RESID 47 (Y): CA 61.880 61.880 61.687 0.193 RESID 47 (Y): CB 38.500 38.500 38.253 0.247 RESID 47 (Y): H 8.077 8.077 8.076 0.001 RESID 48 (H): N 116.422 116.422 118.753 -2.331 RESID 48 (H): HA 4.100 4.100 3.990 0.110 RESID 48 (H): C 178.023 178.023 177.693 0.330 RESID 48 (H): CA 60.020 60.020 59.837 0.183 RESID 48 (H): CB 28.940 28.940 30.060 -1.120 RESID 48 (H): H 8.326 8.326 8.352 -0.026 RESID 49 (L): N 120.974 120.974 119.987 0.987 RESID 49 (L): HA 4.155 4.155 4.242 -0.087 RESID 49 (L): C 177.417 177.417 179.748 -2.331 RESID 49 (L): CA 57.890 57.890 58.079 -0.189 RESID 49 (L): CB 41.960 41.960 42.001 -0.041 RESID 49 (L): H 8.237 8.237 8.402 -0.165 RESID 50 (I): N 119.715 119.715 119.661 0.054 RESID 50 (I): HA 3.620 3.620 3.686 -0.066 RESID 50 (I): C 179.502 179.502 177.949 1.553 RESID 50 (I): CA 65.060 65.060 65.581 -0.521 RESID 50 (I): CB 37.970 37.970 37.940 0.030 RESID 50 (I): H 7.543 7.543 8.418 -0.874 RESID 51 (I): N 117.995 117.995 121.914 -3.919 RESID 51 (I): HA 3.540 3.540 3.420 0.120 RESID 51 (I): C 179.197 179.197 177.468 1.729 RESID 51 (I): CA 63.740 63.740 65.798 -2.058 RESID 51 (I): CB 36.650 36.650 37.252 -0.602 RESID 51 (I): H 7.475 7.475 7.977 -0.502 RESID 52 (D): N 121.642 121.642 120.528 1.114 RESID 52 (D): HA 4.440 4.440 4.266 0.174 RESID 52 (D): C 179.197 179.197 178.951 0.246 RESID 52 (D): CA 57.100 57.100 57.881 -0.781 RESID 52 (D): CB 40.300 40.300 40.036 0.264 RESID 52 (D): H 8.559 8.559 8.469 0.090 RESID 53 (N): N 117.131 117.131 118.523 -1.392 RESID 53 (N): HA 4.610 4.610 4.426 0.184 RESID 53 (N): C 178.545 178.545 177.881 0.664 RESID 53 (N): CA 54.700 54.700 56.179 -1.479 RESID 53 (N): CB 38.700 38.700 38.709 -0.009 RESID 53 (N): H 8.106 8.106 8.205 -0.099 RESID 54 (R): N 119.929 119.929 120.275 -0.346 RESID 54 (R): HA 4.120 4.120 4.006 0.114 RESID 54 (R): C 176.892 176.892 178.391 -1.499 RESID 54 (R): CA 58.160 58.160 58.936 -0.776 RESID 54 (R): CB 30.270 30.270 30.210 0.060 RESID 54 (R): H 7.797 7.797 8.192 -0.395 RESID 55 (R): N 119.227 119.227 117.217 2.010 RESID 55 (R): HA 4.174 4.174 4.205 -0.031 RESID 55 (R): C 175.108 175.108 179.058 -3.950 RESID 55 (R): CA 61.880 61.880 58.681 3.199 RESID 55 (R): CB 32.660 32.660 30.855 1.805 RESID 55 (R): H 7.857 7.857 8.162 -0.305 RESID 56 (I): N 116.676 116.676 119.328 -2.652 RESID 56 (I): HA 4.010 4.010 3.940 0.070 RESID 56 (I): C 176.065 176.065 177.357 -1.292 RESID 56 (I): CA 62.140 62.140 63.947 -1.806 RESID 56 (I): CB 38.240 38.240 38.768 -0.528 RESID 56 (I): H 8.317 8.317 8.361 -0.044 RESID 57 (M): N 122.058 122.058 117.083 4.975 RESID 57 (M): HA 4.420 4.420 4.555 -0.135 RESID 57 (M): C 177.283 177.283 175.207 2.076 RESID 57 (M): CA 56.030 56.030 54.278 1.752 RESID 57 (M): CB 32.515 32.515 31.907 0.608 RESID 57 (M): H 8.177 8.177 7.562 0.615 RESID 58 (N): N 118.892 118.892 119.989 -1.097 RESID 58 (N): HA 4.690 4.690 4.553 0.137 RESID 58 (N): C 176.500 176.500 174.927 1.573 RESID 58 (N): CA 53.653 53.653 54.504 -0.851 RESID 58 (N): CB 38.770 38.770 39.070 -0.300 RESID 58 (N): H 8.238 8.238 8.002 0.236 RESID 59 (Q): N 120.456 120.456 125.528 -5.072 RESID 59 (Q): HA 4.310 4.310 4.508 -0.198 RESID 59 (Q): C 175.326 175.326 173.718 1.608 RESID 59 (Q): CA 56.030 56.030 55.506 0.524 RESID 59 (Q): CB 28.800 28.800 30.871 -2.071 RESID 59 (Q): H 8.196 8.196 8.434 -0.238 RESID 60 (A): N 125.116 125.116 126.396 -1.280 RESID 60 (A): HA 4.382 4.382 4.768 -0.386 RESID 60 (A): CA 52.300 52.300 52.110 0.190 RESID 60 (A): CB 19.110 19.110 20.415 -1.305 RESID 60 (A): H 8.293 8.293 8.496 -0.203 RESID 61 (S): N 115.686 115.686 115.358 0.328 RESID 61 (S): HA 4.470 4.470 4.412 0.058 RESID 61 (S): C 175.674 175.674 174.667 1.007 RESID 61 (S): CA 58.160 58.160 58.685 -0.525 RESID 61 (S): CB 63.740 63.740 63.354 0.386 RESID 61 (S): H 8.290 8.290 8.720 -0.430 N HA C CA CB H RESID 3 (H): -1.135 0.189 0.130 -1.746 0.143 -0.311 RESID 4 (M): 4.520 0.038 -0.947 -1.298 0.018 -0.033 RESID 5 (S): 4.873 -0.196 5.296 -0.729 -0.496 0.610 RESID 6 (Y): -0.583 -0.165 0.942 -0.294 -2.670 0.205 RESID 7 (D): 1.396 -0.013 1.427 0.757 -2.202 1.044 RESID 8 (A): 2.088 0.359 -2.601 -1.459 -0.203 -0.147 RESID 9 (N): -0.082 0.118 2.242 -0.330 -0.901 0.657 RESID 10 (V): 3.432 0.537 -0.056 -1.082 2.913 -0.669 RESID 11 (I): 1.494 -0.089 -0.421 -1.540 -1.598 -0.393 RESID 12 (D): 4.680 -0.189 -0.995 0.148 0.025 0.008 RESID 13 (D): -0.009 -0.008 -1.940 0.500 -0.193 -0.225 RESID 14 (E): 0.534 0.029 0.455 0.190 -0.730 -0.442 RESID 15 (A): 1.108 0.067 -0.292 -0.216 0.692 0.634 RESID 16 (V): -0.733 -0.108 1.309 1.190 0.728 -0.461 RESID 17 (K): -1.141 -0.076 -1.018 0.730 0.010 -0.040 RESID 18 (E): 0.933 0.028 -0.284 0.589 -0.121 -0.100 RESID 19 (V): 0.825 -0.119 1.064 1.331 0.658 -0.367 RESID 20 (C): -1.155 0.620 0.950 0.183 -0.485 0.179 RESID 21 (E): -0.958 0.016 -0.764 0.823 -0.035 0.107 RESID 22 (K): -0.472 -0.125 0.934 -0.342 0.174 -0.253 RESID 23 (F): -3.075 -0.085 3.454 0.393 -1.049 0.344 RESID 24 (E): 3.842 0.153 1.605 -0.495 -0.107 -0.577 RESID 25 (C): -2.661 0.517 0.562 -2.092 1.638 0.302 RESID 26 (T): -1.806 0.167 -1.270 -0.241 0.103 0.564 RESID 27 (E): -1.955 -0.371 -1.629 -0.290 -0.431 0.267 RESID 28 (S): -1.526 -0.107 2.318 0.200 -0.354 -0.187 RESID 29 (E): 0.082 -0.194 -1.964 1.077 -0.004 -0.014 RESID 30 (V): -1.088 -0.250 1.059 0.116 -0.540 -0.565 RESID 31 (M): -0.443 -0.023 -0.373 -1.622 -1.847 -0.084 RESID 32 (N): -2.215 0.001 -1.728 -0.921 -0.719 0.135 RESID 33 (S): 2.089 -0.108 3.072 1.553 -0.656 0.243 RESID 34 (L): 1.769 -0.316 0.191 1.183 -1.031 0.728 RESID 35 (Y): -4.733 0.510 1.591 -3.563 -1.242 -0.361 RESID 36 (S): 1.036 -0.181 1.670 0.790 -0.061 -0.717 RESID 37 (G): -1.228 ----- 2.209 0.891 ----- 0.332 RESID 38 (D): -1.651 0.018 -3.060 -0.134 -0.967 -0.143 RESID 39 (P): ----- -0.138 ----- -0.064 -0.223 ----- RESID 40 (Q): -1.647 0.038 0.951 -1.235 -0.241 0.133 RESID 41 (D): 1.628 -0.182 -1.860 1.080 -0.290 -0.191 RESID 42 (Q): 1.089 -0.190 -0.456 -0.076 -0.700 -0.119 RESID 43 (L): 0.513 -0.184 -0.382 0.627 -0.947 0.074 RESID 44 (A): -1.645 -0.209 -1.237 -0.274 0.338 -0.260 RESID 45 (V): -1.541 0.056 2.076 -0.480 0.893 -0.034 RESID 46 (A): -1.566 0.360 -0.002 -0.087 1.900 -0.289 RESID 47 (Y): -0.735 -0.206 1.895 0.193 0.247 0.001 RESID 48 (H): -2.331 0.110 0.330 0.183 -1.120 -0.026 RESID 49 (L): 0.987 -0.087 -2.331 -0.189 -0.041 -0.165 RESID 50 (I): 0.054 -0.066 1.553 -0.521 0.030 -0.874 RESID 51 (I): -3.919 0.120 1.729 -2.058 -0.602 -0.502 RESID 52 (D): 1.114 0.174 0.246 -0.781 0.264 0.090 RESID 53 (N): -1.392 0.184 0.664 -1.479 -0.009 -0.099 RESID 54 (R): -0.346 0.114 -1.499 -0.776 0.060 -0.395 RESID 55 (R): 2.010 -0.031 -3.950 3.199 1.805 -0.305 RESID 56 (I): -2.652 0.070 -1.292 -1.806 -0.528 -0.044 RESID 57 (M): 4.975 -0.135 2.076 1.752 0.608 0.615 RESID 58 (N): -1.097 0.137 1.573 -0.851 -0.300 0.236 RESID 59 (Q): -5.072 -0.198 1.608 0.524 -2.071 -0.238 RESID 60 (A): -1.280 -0.386 ----- 0.190 -1.305 -0.203 RESID 61 (S): 0.328 0.058 1.007 -0.525 0.386 -0.430 DATA CS_STAT_INFO N RMS: 2.205 ppm Count: 58 Average Difference: 0.112 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 61 Average Difference: -0.010 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 1.739 ppm Count: 57 Average Difference: -0.278 +/- 1.732 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 60 Average Difference: 0.139 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 59 Average Difference: 0.242 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 58 Average Difference: 0.047 +/- 0.388 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.318 0.112 RESID 2 (P): CA 62.947 62.947 64.116 -1.169 RESID 2 (P): CB 32.130 32.130 32.066 0.064 RESID 3 (H): N 119.985 119.985 112.281 7.704 RESID 3 (H): HA 4.606 4.606 4.438 0.168 RESID 3 (H): C 176.587 176.587 175.734 0.853 RESID 3 (H): CA 56.185 56.185 56.376 -0.191 RESID 3 (H): CB 30.471 30.471 28.880 1.591 RESID 3 (H): H 8.526 8.526 8.055 0.471 RESID 4 (M): N 122.338 122.338 120.616 1.722 RESID 4 (M): HA 4.448 4.448 4.398 0.050 RESID 4 (M): C 175.108 175.108 176.162 -1.054 RESID 4 (M): CA 55.562 55.562 55.553 0.009 RESID 4 (M): CB 33.141 33.141 33.144 -0.003 RESID 4 (M): H 8.337 8.337 7.279 1.058 RESID 5 (S): N 116.990 116.990 118.569 -1.579 RESID 5 (S): HA 4.400 4.400 4.481 -0.081 RESID 5 (S): C 177.979 177.979 175.025 2.954 RESID 5 (S): CA 58.039 58.039 57.967 0.072 RESID 5 (S): CB 63.797 63.797 63.935 -0.138 RESID 5 (S): H 8.330 8.330 8.338 -0.008 RESID 6 (Y): N 122.027 122.027 123.516 -1.489 RESID 6 (Y): HA 4.510 4.510 4.382 0.128 RESID 6 (Y): C 174.060 174.060 175.305 -1.245 RESID 6 (Y): CA 57.800 57.800 59.905 -2.105 RESID 6 (Y): CB 38.685 38.685 39.313 -0.628 RESID 6 (Y): H 8.201 8.201 8.654 -0.453 RESID 7 (D): N 122.439 122.439 114.301 8.138 RESID 7 (D): HA 4.549 4.549 4.641 -0.092 RESID 7 (D): C 175.150 175.150 175.552 -0.402 RESID 7 (D): CA 53.640 53.640 53.562 0.078 RESID 7 (D): CB 41.300 41.300 42.295 -0.995 RESID 7 (D): H 8.119 8.119 7.641 0.478 RESID 8 (A): N 124.655 124.655 125.439 -0.784 RESID 8 (A): HA 4.230 4.230 4.178 0.052 RESID 8 (A): C 175.935 175.935 178.322 -2.387 RESID 8 (A): CA 52.893 52.893 54.371 -1.478 RESID 8 (A): CB 18.850 18.850 18.651 0.199 RESID 8 (A): H 8.235 8.235 8.562 -0.327 RESID 9 (N): N 116.133 116.133 115.653 0.480 RESID 9 (N): HA 4.690 4.690 4.832 -0.142 RESID 9 (N): C 177.718 177.718 175.403 2.315 RESID 9 (N): CA 53.800 53.800 53.047 0.753 RESID 9 (N): CB 38.770 38.770 39.667 -0.897 RESID 9 (N): H 8.417 8.417 8.431 -0.014 RESID 10 (V): N 119.557 119.557 122.264 -2.707 RESID 10 (V): HA 4.177 4.177 3.943 0.234 RESID 10 (V): C 174.930 174.930 176.259 -1.329 RESID 10 (V): CA 61.880 61.880 63.607 -1.727 RESID 10 (V): CB 32.660 32.660 32.651 0.009 RESID 10 (V): H 7.859 7.859 7.623 0.236 RESID 11 (I): N 126.561 126.561 128.539 -1.978 RESID 11 (I): HA 4.040 4.040 4.101 -0.061 RESID 11 (I): C 175.935 175.935 175.583 0.352 RESID 11 (I): CA 59.500 59.500 61.145 -1.645 RESID 11 (I): CB 37.700 37.700 38.495 -0.795 RESID 11 (I): H 8.283 8.283 8.260 0.023 RESID 12 (D): N 128.161 128.161 127.973 0.188 RESID 12 (D): HA 4.730 4.730 4.817 -0.087 RESID 12 (D): C 174.891 174.891 176.328 -1.437 RESID 12 (D): CA 53.427 53.427 53.737 -0.310 RESID 12 (D): CB 42.220 42.220 42.718 -0.498 RESID 12 (D): H 8.477 8.477 8.343 0.134 RESID 13 (D): N 127.435 127.435 128.362 -0.927 RESID 13 (D): HA 4.316 4.316 4.341 -0.025 RESID 13 (D): C 175.369 175.369 177.480 -2.111 RESID 13 (D): CA 57.600 57.600 57.211 0.390 RESID 13 (D): CB 41.160 41.160 41.265 -0.105 RESID 13 (D): H 8.698 8.698 8.986 -0.288 RESID 14 (E): N 119.796 119.796 119.380 0.416 RESID 14 (E): HA 4.035 4.035 4.071 -0.036 RESID 14 (E): C 178.588 178.588 178.242 0.346 RESID 14 (E): CA 59.500 59.500 59.610 -0.110 RESID 14 (E): CB 28.900 28.900 29.719 -0.819 RESID 14 (E): H 8.205 8.205 8.658 -0.453 RESID 15 (A): N 124.156 124.156 122.497 1.659 RESID 15 (A): HA 4.176 4.176 4.030 0.146 RESID 15 (A): C 179.502 179.502 179.559 -0.057 RESID 15 (A): CA 55.000 55.000 55.087 -0.088 RESID 15 (A): CB 18.900 18.900 18.265 0.635 RESID 15 (A): H 8.473 8.473 7.737 0.736 RESID 16 (V): N 117.585 117.585 119.533 -1.948 RESID 16 (V): HA 3.534 3.534 3.655 -0.121 RESID 16 (V): C 179.545 179.545 178.023 1.522 RESID 16 (V): CA 68.000 68.000 67.411 0.589 RESID 16 (V): CB 31.600 31.600 31.040 0.560 RESID 16 (V): H 8.181 8.181 8.711 -0.530 RESID 17 (K): N 119.377 119.377 120.194 -0.817 RESID 17 (K): HA 3.956 3.956 3.873 0.083 RESID 17 (K): C 178.197 178.197 178.674 -0.477 RESID 17 (K): CA 60.020 60.020 60.303 -0.283 RESID 17 (K): CB 32.130 32.130 32.301 -0.171 RESID 17 (K): H 8.001 8.001 8.315 -0.314 RESID 18 (E): N 120.395 120.395 119.864 0.531 RESID 18 (E): HA 4.140 4.140 4.088 0.052 RESID 18 (E): C 178.849 178.849 178.890 -0.041 RESID 18 (E): CA 59.800 59.800 59.513 0.287 RESID 18 (E): CB 29.493 29.493 29.728 -0.235 RESID 18 (E): H 7.943 7.943 8.109 -0.166 RESID 19 (V): N 121.088 121.088 119.763 1.325 RESID 19 (V): HA 3.650 3.650 3.783 -0.133 RESID 19 (V): C 179.415 179.415 178.311 1.104 RESID 19 (V): CA 67.980 67.980 66.845 1.135 RESID 19 (V): CB 31.600 31.600 31.038 0.562 RESID 19 (V): H 8.335 8.335 8.665 -0.330 RESID 20 (C): N 117.290 117.290 119.682 -2.392 RESID 20 (C): HA 4.680 4.680 4.457 0.223 RESID 20 (C): C 178.110 178.110 176.626 1.484 RESID 20 (C): CA 63.200 63.200 62.508 0.692 RESID 20 (C): CB 26.800 26.800 27.338 -0.538 RESID 20 (C): H 8.434 8.434 8.340 0.094 RESID 21 (E): N 118.195 118.195 119.518 -1.323 RESID 21 (E): HA 4.139 4.139 4.107 0.032 RESID 21 (E): C 178.153 178.153 178.498 -0.345 RESID 21 (E): CA 59.750 59.750 59.002 0.748 RESID 21 (E): CB 29.500 29.500 29.770 -0.270 RESID 21 (E): H 7.972 7.972 7.927 0.045 RESID 22 (K): N 119.095 119.095 117.805 1.290 RESID 22 (K): HA 4.005 4.005 4.177 -0.172 RESID 22 (K): C 179.371 179.371 178.426 0.945 RESID 22 (K): CA 58.700 58.700 58.683 0.017 RESID 22 (K): CB 32.920 32.920 32.909 0.011 RESID 22 (K): H 8.071 8.071 8.272 -0.201 RESID 23 (F): N 114.252 114.252 118.197 -3.945 RESID 23 (F): HA 4.430 4.430 4.507 -0.077 RESID 23 (F): C 178.197 178.197 174.859 3.338 RESID 23 (F): CA 58.430 58.430 58.413 0.017 RESID 23 (F): CB 38.770 38.770 40.216 -1.446 RESID 23 (F): H 8.491 8.491 8.098 0.393 RESID 24 (E): N 119.819 119.819 115.075 4.744 RESID 24 (E): HA 4.070 4.070 4.095 -0.025 RESID 24 (E): C 177.457 177.457 175.448 2.009 RESID 24 (E): CA 56.830 56.830 57.264 -0.434 RESID 24 (E): CB 26.800 26.800 27.327 -0.527 RESID 24 (E): H 7.867 7.867 8.207 -0.340 RESID 25 (C): N 114.633 114.633 117.574 -2.941 RESID 25 (C): HA 5.387 5.387 4.861 0.526 RESID 25 (C): C 174.760 174.760 175.112 -0.352 RESID 25 (C): CA 54.761 54.761 57.081 -2.320 RESID 25 (C): CB 31.600 31.600 30.613 0.987 RESID 25 (C): H 8.156 8.156 7.775 0.381 RESID 26 (T): N 109.312 109.312 115.922 -6.610 RESID 26 (T): HA 4.770 4.770 4.323 0.447 RESID 26 (T): C 173.499 173.499 176.037 -2.538 RESID 26 (T): CA 60.723 60.723 62.606 -1.883 RESID 26 (T): CB 72.000 72.000 69.485 2.515 RESID 26 (T): H 8.460 8.460 8.477 -0.017 RESID 27 (E): N 122.233 122.233 125.609 -3.376 RESID 27 (E): HA 3.510 3.510 3.966 -0.456 RESID 27 (E): C 176.544 176.544 177.797 -1.253 RESID 27 (E): CA 60.550 60.550 60.195 0.355 RESID 27 (E): CB 28.950 28.950 28.491 0.459 RESID 27 (E): H 9.327 9.327 8.900 0.427 RESID 28 (S): N 112.925 112.925 116.941 -4.016 RESID 28 (S): HA 4.062 4.062 4.178 -0.116 RESID 28 (S): C 178.545 178.545 176.622 1.923 RESID 28 (S): CA 61.350 61.350 62.193 -0.843 RESID 28 (S): CB 62.400 62.400 62.483 -0.083 RESID 28 (S): H 8.320 8.320 8.462 -0.142 RESID 29 (E): N 121.736 121.736 121.480 0.256 RESID 29 (E): HA 3.990 3.990 4.191 -0.201 RESID 29 (E): C 176.674 176.674 178.731 -2.057 RESID 29 (E): CA 59.750 59.750 58.885 0.866 RESID 29 (E): CB 29.470 29.470 29.544 -0.074 RESID 29 (E): H 7.512 7.512 7.665 -0.153 RESID 30 (V): N 119.480 119.480 120.653 -1.173 RESID 30 (V): HA 3.377 3.377 3.613 -0.236 RESID 30 (V): C 179.241 179.241 178.275 0.966 RESID 30 (V): CA 66.660 66.660 66.609 0.051 RESID 30 (V): CB 31.070 31.070 31.198 -0.128 RESID 30 (V): H 7.492 7.492 8.218 -0.726 RESID 31 (M): N 117.220 117.220 117.598 -0.378 RESID 31 (M): HA 3.870 3.870 3.880 -0.010 RESID 31 (M): C 177.936 177.936 178.405 -0.469 RESID 31 (M): CA 57.630 57.630 59.325 -1.695 RESID 31 (M): CB 30.270 30.270 32.078 -1.808 RESID 31 (M): H 8.302 8.302 8.491 -0.189 RESID 32 (N): N 116.672 116.672 118.980 -2.308 RESID 32 (N): HA 4.390 4.390 4.423 -0.033 RESID 32 (N): C 176.065 176.065 177.883 -1.818 RESID 32 (N): CA 56.030 56.030 56.873 -0.843 RESID 32 (N): CB 37.710 37.710 38.404 -0.694 RESID 32 (N): H 8.313 8.313 8.177 0.136 RESID 33 (S): N 117.471 117.471 114.921 2.550 RESID 33 (S): HA 4.150 4.150 4.217 -0.067 RESID 33 (S): C 178.806 178.806 175.606 3.200 RESID 33 (S): CA 62.950 62.950 61.029 1.921 RESID 33 (S): CB 62.600 62.600 63.257 -0.657 RESID 33 (S): H 7.851 7.851 7.952 -0.101 RESID 34 (L): N 122.839 122.839 119.017 3.822 RESID 34 (L): HA 3.879 3.879 4.209 -0.330 RESID 34 (L): C 177.892 177.892 177.459 0.433 RESID 34 (L): CA 57.630 57.630 56.215 1.415 RESID 34 (L): CB 40.800 40.800 42.516 -1.716 RESID 34 (L): H 8.128 8.128 7.356 0.772 RESID 35 (Y): N 116.666 116.666 118.259 -1.593 RESID 35 (Y): HA 4.610 4.610 4.434 0.176 RESID 35 (Y): C 179.067 179.067 175.822 3.245 RESID 35 (Y): CA 57.890 57.890 59.531 -1.641 RESID 35 (Y): CB 37.710 37.710 40.626 -2.916 RESID 35 (Y): H 7.924 7.924 7.927 -0.003 RESID 36 (S): N 114.801 114.801 112.501 2.300 RESID 36 (S): HA 4.080 4.080 4.495 -0.415 RESID 36 (S): C 177.283 177.283 174.723 2.560 RESID 36 (S): CA 60.519 60.519 58.152 2.367 RESID 36 (S): CB 64.240 64.240 65.722 -1.482 RESID 36 (S): H 7.715 7.715 8.377 -0.662 RESID 37 (G): N 109.803 109.803 111.116 -1.313 RESID 37 (G): C 175.978 175.978 172.685 3.293 RESID 37 (G): CA 45.678 45.678 45.361 0.317 RESID 37 (G): H 8.017 8.017 7.957 0.060 RESID 38 (D): N 120.613 120.613 118.863 1.750 RESID 38 (D): HA 5.025 5.025 4.991 0.034 RESID 38 (D): C 173.368 173.368 174.626 -1.258 RESID 38 (D): CA 50.720 50.720 52.002 -1.282 RESID 38 (D): CB 41.420 41.420 43.024 -1.604 RESID 38 (D): H 8.006 8.006 8.041 -0.035 RESID 39 (P): HA 4.340 4.340 4.262 0.078 RESID 39 (P): CA 63.750 63.750 64.361 -0.610 RESID 39 (P): CB 32.130 32.130 32.055 0.075 RESID 40 (Q): N 115.056 115.056 114.431 0.625 RESID 40 (Q): HA 4.280 4.280 4.219 0.061 RESID 40 (Q): C 177.066 177.066 176.162 0.904 RESID 40 (Q): CA 54.710 54.710 55.686 -0.976 RESID 40 (Q): CB 28.680 28.680 28.958 -0.278 RESID 40 (Q): H 8.237 8.237 8.103 0.134 RESID 41 (D): N 122.839 122.839 121.538 1.301 RESID 41 (D): HA 4.313 4.313 4.525 -0.212 RESID 41 (D): C 175.804 175.804 177.085 -1.281 RESID 41 (D): CA 55.240 55.240 54.430 0.810 RESID 41 (D): CB 42.220 42.220 42.572 -0.352 RESID 41 (D): H 7.211 7.211 7.734 -0.523 RESID 42 (Q): N 124.547 124.547 123.799 0.748 RESID 42 (Q): HA 3.860 3.860 4.038 -0.178 RESID 42 (Q): C 177.196 177.196 177.798 -0.602 RESID 42 (Q): CA 59.220 59.220 59.626 -0.406 RESID 42 (Q): CB 28.400 28.400 28.852 -0.452 RESID 42 (Q): H 8.719 8.719 8.852 -0.133 RESID 43 (L): N 118.960 118.960 118.591 0.369 RESID 43 (L): HA 3.685 3.685 3.884 -0.199 RESID 43 (L): C 178.066 178.066 178.399 -0.333 RESID 43 (L): CA 57.360 57.360 56.886 0.474 RESID 43 (L): CB 40.390 40.390 41.356 -0.966 RESID 43 (L): H 8.206 8.206 8.515 -0.309 RESID 44 (A): N 121.666 121.666 123.106 -1.440 RESID 44 (A): HA 3.879 3.879 4.109 -0.230 RESID 44 (A): C 178.327 178.327 179.535 -1.208 RESID 44 (A): CA 54.710 54.710 54.890 -0.180 RESID 44 (A): CB 18.580 18.580 18.193 0.387 RESID 44 (A): H 7.402 7.402 7.692 -0.290 RESID 45 (V): N 118.589 118.589 119.895 -1.306 RESID 45 (V): HA 3.660 3.660 3.537 0.123 RESID 45 (V): C 179.893 179.893 177.821 2.072 RESID 45 (V): CA 66.400 66.400 66.897 -0.497 RESID 45 (V): CB 32.131 32.131 31.582 0.549 RESID 45 (V): H 8.449 8.449 8.647 -0.198 RESID 46 (A): N 121.006 121.006 122.410 -1.404 RESID 46 (A): HA 4.130 4.130 3.775 0.355 RESID 46 (A): C 179.110 179.110 179.010 0.100 RESID 46 (A): CA 54.970 54.970 55.047 -0.077 RESID 46 (A): CB 19.110 19.110 17.173 1.937 RESID 46 (A): H 7.654 7.654 7.969 -0.315 RESID 47 (Y): N 119.140 119.140 119.927 -0.787 RESID 47 (Y): HA 3.750 3.750 3.978 -0.228 RESID 47 (Y): C 179.328 179.328 177.392 1.936 RESID 47 (Y): CA 61.880 61.880 62.184 -0.304 RESID 47 (Y): CB 38.500 38.500 38.366 0.134 RESID 47 (Y): H 8.077 8.077 8.042 0.035 RESID 48 (H): N 116.422 116.422 119.124 -2.702 RESID 48 (H): HA 4.100 4.100 4.114 -0.014 RESID 48 (H): C 178.023 178.023 177.593 0.430 RESID 48 (H): CA 60.020 60.020 60.511 -0.491 RESID 48 (H): CB 28.940 28.940 29.840 -0.900 RESID 48 (H): H 8.326 8.326 8.506 -0.180 RESID 49 (L): N 120.974 120.974 119.657 1.317 RESID 49 (L): HA 4.155 4.155 3.932 0.223 RESID 49 (L): C 177.417 177.417 179.124 -1.707 RESID 49 (L): CA 57.890 57.890 58.093 -0.203 RESID 49 (L): CB 41.960 41.960 42.009 -0.049 RESID 49 (L): H 8.237 8.237 8.270 -0.033 RESID 50 (I): N 119.715 119.715 119.574 0.141 RESID 50 (I): HA 3.620 3.620 3.675 -0.055 RESID 50 (I): C 179.502 179.502 177.943 1.559 RESID 50 (I): CA 65.060 65.060 65.123 -0.062 RESID 50 (I): CB 37.970 37.970 37.970 -0.000 RESID 50 (I): H 7.543 7.543 8.380 -0.837 RESID 51 (I): N 117.995 117.995 121.251 -3.256 RESID 51 (I): HA 3.540 3.540 3.448 0.092 RESID 51 (I): C 179.197 179.197 177.634 1.563 RESID 51 (I): CA 63.740 63.740 64.449 -0.709 RESID 51 (I): CB 36.650 36.650 36.369 0.281 RESID 51 (I): H 7.475 7.475 8.294 -0.819 RESID 52 (D): N 121.642 121.642 120.017 1.625 RESID 52 (D): HA 4.440 4.440 4.232 0.208 RESID 52 (D): C 179.197 179.197 178.557 0.640 RESID 52 (D): CA 57.100 57.100 57.676 -0.576 RESID 52 (D): CB 40.300 40.300 40.877 -0.577 RESID 52 (D): H 8.559 8.559 7.775 0.784 RESID 53 (N): N 117.131 117.131 118.609 -1.478 RESID 53 (N): HA 4.610 4.610 4.286 0.324 RESID 53 (N): C 178.545 178.545 177.332 1.213 RESID 53 (N): CA 54.700 54.700 56.512 -1.812 RESID 53 (N): CB 38.700 38.700 38.642 0.058 RESID 53 (N): H 8.106 8.106 8.105 0.001 RESID 54 (R): N 119.929 119.929 119.662 0.267 RESID 54 (R): HA 4.120 4.120 4.004 0.116 RESID 54 (R): C 176.892 176.892 178.543 -1.651 RESID 54 (R): CA 58.160 58.160 58.922 -0.762 RESID 54 (R): CB 30.270 30.270 30.172 0.099 RESID 54 (R): H 7.797 7.797 8.215 -0.418 RESID 55 (R): N 119.227 119.227 116.990 2.237 RESID 55 (R): HA 4.174 4.174 4.174 -0.000 RESID 55 (R): C 175.108 175.108 178.107 -2.999 RESID 55 (R): CA 61.880 61.880 58.436 3.444 RESID 55 (R): CB 32.660 32.660 31.210 1.450 RESID 55 (R): H 7.857 7.857 7.992 -0.135 RESID 56 (I): N 116.676 116.676 118.131 -1.455 RESID 56 (I): HA 4.010 4.010 4.083 -0.073 RESID 56 (I): C 176.065 176.065 177.405 -1.340 RESID 56 (I): CA 62.140 62.140 62.685 -0.545 RESID 56 (I): CB 38.240 38.240 38.364 -0.124 RESID 56 (I): H 8.317 8.317 8.321 -0.004 RESID 57 (M): N 122.058 122.058 117.718 4.340 RESID 57 (M): HA 4.420 4.420 4.374 0.046 RESID 57 (M): C 177.283 177.283 177.390 -0.107 RESID 57 (M): CA 56.030 56.030 57.256 -1.226 RESID 57 (M): CB 32.515 32.515 32.922 -0.408 RESID 57 (M): H 8.177 8.177 7.677 0.500 RESID 58 (N): N 118.892 118.892 119.591 -0.699 RESID 58 (N): HA 4.690 4.690 4.639 0.051 RESID 58 (N): C 176.500 176.500 174.442 2.058 RESID 58 (N): CA 53.653 53.653 53.465 0.188 RESID 58 (N): CB 38.770 38.770 37.092 1.678 RESID 58 (N): H 8.238 8.238 7.763 0.475 RESID 59 (Q): N 120.456 120.456 119.282 1.174 RESID 59 (Q): HA 4.310 4.310 4.540 -0.230 RESID 59 (Q): C 175.326 175.326 174.294 1.032 RESID 59 (Q): CA 56.030 56.030 55.357 0.673 RESID 59 (Q): CB 28.800 28.800 31.833 -3.033 RESID 59 (Q): H 8.196 8.196 7.876 0.320 RESID 60 (A): N 125.116 125.116 124.577 0.539 RESID 60 (A): HA 4.382 4.382 4.528 -0.146 RESID 60 (A): CA 52.300 52.300 51.736 0.564 RESID 60 (A): CB 19.110 19.110 20.288 -1.178 RESID 60 (A): H 8.293 8.293 8.220 0.073 RESID 61 (S): N 115.686 115.686 116.332 -0.646 RESID 61 (S): HA 4.470 4.470 4.668 -0.198 RESID 61 (S): C 175.674 175.674 173.786 1.888 RESID 61 (S): CA 58.160 58.160 58.227 -0.068 RESID 61 (S): CB 63.740 63.740 63.719 0.021 RESID 61 (S): H 8.290 8.290 8.458 -0.168 N HA C CA CB H RESID 3 (H): 7.704 0.168 0.853 -0.191 1.591 0.471 RESID 4 (M): 1.722 0.050 -1.054 0.009 -0.003 1.058 RESID 5 (S): -1.579 -0.081 2.954 0.072 -0.138 -0.008 RESID 6 (Y): -1.489 0.128 -1.245 -2.105 -0.628 -0.453 RESID 7 (D): 8.138 -0.092 -0.402 0.078 -0.995 0.478 RESID 8 (A): -0.784 0.052 -2.387 -1.478 0.199 -0.327 RESID 9 (N): 0.480 -0.142 2.315 0.753 -0.897 -0.014 RESID 10 (V): -2.707 0.234 -1.329 -1.727 0.009 0.236 RESID 11 (I): -1.978 -0.061 0.352 -1.645 -0.795 0.023 RESID 12 (D): 0.188 -0.087 -1.437 -0.310 -0.498 0.134 RESID 13 (D): -0.927 -0.025 -2.111 0.390 -0.105 -0.288 RESID 14 (E): 0.416 -0.036 0.346 -0.110 -0.819 -0.453 RESID 15 (A): 1.659 0.146 -0.057 -0.088 0.635 0.736 RESID 16 (V): -1.948 -0.121 1.522 0.589 0.560 -0.530 RESID 17 (K): -0.817 0.083 -0.477 -0.283 -0.171 -0.314 RESID 18 (E): 0.531 0.052 -0.041 0.287 -0.235 -0.166 RESID 19 (V): 1.325 -0.133 1.104 1.135 0.562 -0.330 RESID 20 (C): -2.392 0.223 1.484 0.692 -0.538 0.094 RESID 21 (E): -1.323 0.032 -0.345 0.748 -0.270 0.045 RESID 22 (K): 1.290 -0.172 0.945 0.017 0.011 -0.201 RESID 23 (F): -3.945 -0.077 3.338 0.017 -1.446 0.393 RESID 24 (E): 4.744 -0.025 2.009 -0.434 -0.527 -0.340 RESID 25 (C): -2.941 0.526 -0.352 -2.320 0.987 0.381 RESID 26 (T): -6.610 0.447 -2.538 -1.883 2.515 -0.017 RESID 27 (E): -3.376 -0.456 -1.253 0.355 0.459 0.427 RESID 28 (S): -4.016 -0.116 1.923 -0.843 -0.083 -0.142 RESID 29 (E): 0.256 -0.201 -2.057 0.866 -0.074 -0.153 RESID 30 (V): -1.173 -0.236 0.966 0.051 -0.128 -0.726 RESID 31 (M): -0.378 -0.010 -0.469 -1.695 -1.808 -0.189 RESID 32 (N): -2.308 -0.033 -1.818 -0.843 -0.694 0.136 RESID 33 (S): 2.550 -0.067 3.200 1.921 -0.657 -0.101 RESID 34 (L): 3.822 -0.330 0.433 1.415 -1.716 0.772 RESID 35 (Y): -1.593 0.176 3.245 -1.641 -2.916 -0.003 RESID 36 (S): 2.300 -0.415 2.560 2.367 -1.482 -0.662 RESID 37 (G): -1.313 ----- 3.293 0.317 ----- 0.060 RESID 38 (D): 1.750 0.034 -1.258 -1.282 -1.604 -0.035 RESID 39 (P): ----- 0.078 ----- -0.610 0.075 ----- RESID 40 (Q): 0.625 0.061 0.904 -0.976 -0.278 0.134 RESID 41 (D): 1.301 -0.212 -1.281 0.810 -0.352 -0.523 RESID 42 (Q): 0.748 -0.178 -0.602 -0.406 -0.452 -0.133 RESID 43 (L): 0.369 -0.199 -0.333 0.474 -0.966 -0.309 RESID 44 (A): -1.440 -0.230 -1.208 -0.180 0.387 -0.290 RESID 45 (V): -1.306 0.123 2.072 -0.497 0.549 -0.198 RESID 46 (A): -1.404 0.355 0.100 -0.077 1.937 -0.315 RESID 47 (Y): -0.787 -0.228 1.936 -0.304 0.134 0.035 RESID 48 (H): -2.702 -0.014 0.430 -0.491 -0.900 -0.180 RESID 49 (L): 1.317 0.223 -1.707 -0.203 -0.049 -0.033 RESID 50 (I): 0.141 -0.055 1.559 -0.062 -0.000 -0.837 RESID 51 (I): -3.256 0.092 1.563 -0.709 0.281 -0.819 RESID 52 (D): 1.625 0.208 0.640 -0.576 -0.577 0.784 RESID 53 (N): -1.478 0.324 1.213 -1.812 0.058 0.001 RESID 54 (R): 0.267 0.116 -1.651 -0.762 0.099 -0.418 RESID 55 (R): 2.237 -0.000 -2.999 3.444 1.450 -0.135 RESID 56 (I): -1.455 -0.073 -1.340 -0.545 -0.124 -0.004 RESID 57 (M): 4.340 0.046 -0.107 -1.226 -0.408 0.500 RESID 58 (N): -0.699 0.051 2.058 0.188 1.678 0.475 RESID 59 (Q): 1.174 -0.230 1.032 0.673 -3.033 0.320 RESID 60 (A): 0.539 -0.146 ----- 0.564 -1.178 0.073 RESID 61 (S): -0.646 -0.198 1.888 -0.068 0.021 -0.168 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 58 Average Difference: 0.090 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 61 Average Difference: 0.009 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 1.671 ppm Count: 57 Average Difference: -0.287 +/- 1.661 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 60 Average Difference: 0.189 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 59 Average Difference: 0.225 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 58 Average Difference: 0.035 +/- 0.397 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.984 -0.554 RESID 2 (P): CA 62.947 62.947 62.865 0.082 RESID 2 (P): CB 32.130 32.130 33.473 -1.343 RESID 3 (H): N 119.985 119.985 117.978 2.007 RESID 3 (H): HA 4.606 4.606 4.739 -0.133 RESID 3 (H): C 176.587 176.587 174.238 2.349 RESID 3 (H): CA 56.185 56.185 55.340 0.845 RESID 3 (H): CB 30.471 30.471 32.006 -1.535 RESID 3 (H): H 8.526 8.526 8.500 0.026 RESID 4 (M): N 122.338 122.338 121.301 1.037 RESID 4 (M): HA 4.448 4.448 4.491 -0.043 RESID 4 (M): C 175.108 175.108 174.750 0.358 RESID 4 (M): CA 55.562 55.562 55.983 -0.421 RESID 4 (M): CB 33.141 33.141 33.454 -0.313 RESID 4 (M): H 8.337 8.337 7.920 0.417 RESID 5 (S): N 116.990 116.990 113.044 3.946 RESID 5 (S): HA 4.400 4.400 4.483 -0.083 RESID 5 (S): C 177.979 177.979 174.122 3.857 RESID 5 (S): CA 58.039 58.039 57.651 0.388 RESID 5 (S): CB 63.797 63.797 64.935 -1.138 RESID 5 (S): H 8.330 8.330 7.944 0.386 RESID 6 (Y): N 122.027 122.027 122.523 -0.496 RESID 6 (Y): HA 4.510 4.510 4.144 0.366 RESID 6 (Y): C 174.060 174.060 177.422 -3.362 RESID 6 (Y): CA 57.800 57.800 61.794 -3.994 RESID 6 (Y): CB 38.685 38.685 38.053 0.632 RESID 6 (Y): H 8.201 8.201 8.649 -0.448 RESID 7 (D): N 122.439 122.439 117.261 5.178 RESID 7 (D): HA 4.549 4.549 4.450 0.099 RESID 7 (D): C 175.150 175.150 177.079 -1.929 RESID 7 (D): CA 53.640 53.640 56.373 -2.733 RESID 7 (D): CB 41.300 41.300 40.120 1.180 RESID 7 (D): H 8.119 8.119 8.773 -0.654 RESID 8 (A): N 124.655 124.655 122.546 2.109 RESID 8 (A): HA 4.230 4.230 4.204 0.026 RESID 8 (A): C 175.935 175.935 179.227 -3.292 RESID 8 (A): CA 52.893 52.893 53.004 -0.111 RESID 8 (A): CB 18.850 18.850 19.601 -0.751 RESID 8 (A): H 8.235 8.235 7.676 0.559 RESID 9 (N): N 116.133 116.133 117.189 -1.056 RESID 9 (N): HA 4.690 4.690 4.586 0.104 RESID 9 (N): C 177.718 177.718 175.685 2.033 RESID 9 (N): CA 53.800 53.800 54.587 -0.787 RESID 9 (N): CB 38.770 38.770 40.046 -1.276 RESID 9 (N): H 8.417 8.417 8.107 0.310 RESID 10 (V): N 119.557 119.557 117.507 2.050 RESID 10 (V): HA 4.177 4.177 3.731 0.446 RESID 10 (V): C 174.930 174.930 174.379 0.551 RESID 10 (V): CA 61.880 61.880 63.858 -1.978 RESID 10 (V): CB 32.660 32.660 29.838 2.822 RESID 10 (V): H 7.859 7.859 8.372 -0.513 RESID 11 (I): N 126.561 126.561 124.758 1.803 RESID 11 (I): HA 4.040 4.040 4.736 -0.696 RESID 11 (I): C 175.935 175.935 174.603 1.332 RESID 11 (I): CA 59.500 59.500 59.752 -0.252 RESID 11 (I): CB 37.700 37.700 42.219 -4.519 RESID 11 (I): H 8.283 8.283 8.082 0.201 RESID 12 (D): N 128.161 128.161 128.447 -0.286 RESID 12 (D): HA 4.730 4.730 4.923 -0.193 RESID 12 (D): C 174.891 174.891 175.947 -1.056 RESID 12 (D): CA 53.427 53.427 54.586 -1.159 RESID 12 (D): CB 42.220 42.220 41.926 0.294 RESID 12 (D): H 8.477 8.477 8.556 -0.079 RESID 13 (D): N 127.435 127.435 125.245 2.190 RESID 13 (D): HA 4.316 4.316 4.230 0.086 RESID 13 (D): C 175.369 175.369 177.251 -1.882 RESID 13 (D): CA 57.600 57.600 57.671 -0.071 RESID 13 (D): CB 41.160 41.160 41.117 0.043 RESID 13 (D): H 8.698 8.698 8.829 -0.131 RESID 14 (E): N 119.796 119.796 119.324 0.472 RESID 14 (E): HA 4.035 4.035 4.046 -0.011 RESID 14 (E): C 178.588 178.588 178.295 0.293 RESID 14 (E): CA 59.500 59.500 59.452 0.048 RESID 14 (E): CB 28.900 28.900 29.292 -0.392 RESID 14 (E): H 8.205 8.205 8.619 -0.414 RESID 15 (A): N 124.156 124.156 123.409 0.747 RESID 15 (A): HA 4.176 4.176 4.160 0.016 RESID 15 (A): C 179.502 179.502 179.844 -0.342 RESID 15 (A): CA 55.000 55.000 55.073 -0.073 RESID 15 (A): CB 18.900 18.900 18.058 0.842 RESID 15 (A): H 8.473 8.473 7.518 0.955 RESID 16 (V): N 117.585 117.585 117.993 -0.408 RESID 16 (V): HA 3.534 3.534 3.707 -0.173 RESID 16 (V): C 179.545 179.545 177.550 1.995 RESID 16 (V): CA 68.000 68.000 66.671 1.329 RESID 16 (V): CB 31.600 31.600 31.203 0.397 RESID 16 (V): H 8.181 8.181 8.549 -0.368 RESID 17 (K): N 119.377 119.377 117.977 1.400 RESID 17 (K): HA 3.956 3.956 4.241 -0.285 RESID 17 (K): C 178.197 178.197 178.735 -0.538 RESID 17 (K): CA 60.020 60.020 58.774 1.246 RESID 17 (K): CB 32.130 32.130 32.545 -0.415 RESID 17 (K): H 8.001 8.001 7.871 0.130 RESID 18 (E): N 120.395 120.395 121.084 -0.689 RESID 18 (E): HA 4.140 4.140 4.141 -0.001 RESID 18 (E): C 178.849 178.849 178.619 0.230 RESID 18 (E): CA 59.800 59.800 58.776 1.024 RESID 18 (E): CB 29.493 29.493 30.223 -0.730 RESID 18 (E): H 7.943 7.943 8.078 -0.135 RESID 19 (V): N 121.088 121.088 119.800 1.288 RESID 19 (V): HA 3.650 3.650 3.754 -0.104 RESID 19 (V): C 179.415 179.415 177.536 1.879 RESID 19 (V): CA 67.980 67.980 66.125 1.855 RESID 19 (V): CB 31.600 31.600 31.898 -0.298 RESID 19 (V): H 8.335 8.335 8.655 -0.320 RESID 20 (C): N 117.290 117.290 117.545 -0.255 RESID 20 (C): HA 4.680 4.680 4.299 0.381 RESID 20 (C): C 178.110 178.110 176.192 1.918 RESID 20 (C): CA 63.200 63.200 61.973 1.227 RESID 20 (C): CB 26.800 26.800 26.771 0.029 RESID 20 (C): H 8.434 8.434 8.016 0.418 RESID 21 (E): N 118.195 118.195 119.192 -0.997 RESID 21 (E): HA 4.139 4.139 4.200 -0.061 RESID 21 (E): C 178.153 178.153 179.264 -1.111 RESID 21 (E): CA 59.750 59.750 58.629 1.121 RESID 21 (E): CB 29.500 29.500 29.387 0.113 RESID 21 (E): H 7.972 7.972 7.806 0.166 RESID 22 (K): N 119.095 119.095 119.453 -0.358 RESID 22 (K): HA 4.005 4.005 4.174 -0.169 RESID 22 (K): C 179.371 179.371 178.123 1.248 RESID 22 (K): CA 58.700 58.700 58.647 0.053 RESID 22 (K): CB 32.920 32.920 32.803 0.117 RESID 22 (K): H 8.071 8.071 8.246 -0.175 RESID 23 (F): N 114.252 114.252 117.534 -3.282 RESID 23 (F): HA 4.430 4.430 4.553 -0.123 RESID 23 (F): C 178.197 178.197 174.595 3.602 RESID 23 (F): CA 58.430 58.430 57.979 0.451 RESID 23 (F): CB 38.770 38.770 39.991 -1.221 RESID 23 (F): H 8.491 8.491 7.984 0.507 RESID 24 (E): N 119.819 119.819 115.824 3.995 RESID 24 (E): HA 4.070 4.070 4.022 0.048 RESID 24 (E): C 177.457 177.457 175.799 1.658 RESID 24 (E): CA 56.830 56.830 57.244 -0.414 RESID 24 (E): CB 26.800 26.800 27.026 -0.226 RESID 24 (E): H 7.867 7.867 8.263 -0.396 RESID 25 (C): N 114.633 114.633 115.524 -0.891 RESID 25 (C): HA 5.387 5.387 5.048 0.339 RESID 25 (C): C 174.760 174.760 174.526 0.234 RESID 25 (C): CA 54.761 54.761 56.539 -1.778 RESID 25 (C): CB 31.600 31.600 30.575 1.025 RESID 25 (C): H 8.156 8.156 7.736 0.420 RESID 26 (T): N 109.312 109.312 110.924 -1.612 RESID 26 (T): HA 4.770 4.770 4.610 0.160 RESID 26 (T): C 173.499 173.499 175.114 -1.615 RESID 26 (T): CA 60.723 60.723 60.775 -0.052 RESID 26 (T): CB 72.000 72.000 71.814 0.186 RESID 26 (T): H 8.460 8.460 8.161 0.299 RESID 27 (E): N 122.233 122.233 125.290 -3.057 RESID 27 (E): HA 3.510 3.510 3.842 -0.332 RESID 27 (E): C 176.544 176.544 177.904 -1.360 RESID 27 (E): CA 60.550 60.550 60.403 0.147 RESID 27 (E): CB 28.950 28.950 29.494 -0.544 RESID 27 (E): H 9.327 9.327 9.036 0.291 RESID 28 (S): N 112.925 112.925 115.063 -2.138 RESID 28 (S): HA 4.062 4.062 4.173 -0.111 RESID 28 (S): C 178.545 178.545 176.349 2.196 RESID 28 (S): CA 61.350 61.350 61.227 0.123 RESID 28 (S): CB 62.400 62.400 62.774 -0.374 RESID 28 (S): H 8.320 8.320 8.520 -0.200 RESID 29 (E): N 121.736 121.736 121.258 0.478 RESID 29 (E): HA 3.990 3.990 4.217 -0.227 RESID 29 (E): C 176.674 176.674 178.799 -2.125 RESID 29 (E): CA 59.750 59.750 58.506 1.244 RESID 29 (E): CB 29.470 29.470 29.464 0.006 RESID 29 (E): H 7.512 7.512 7.565 -0.053 RESID 30 (V): N 119.480 119.480 121.395 -1.915 RESID 30 (V): HA 3.377 3.377 3.547 -0.170 RESID 30 (V): C 179.241 179.241 177.942 1.299 RESID 30 (V): CA 66.660 66.660 66.706 -0.046 RESID 30 (V): CB 31.070 31.070 31.226 -0.156 RESID 30 (V): H 7.492 7.492 8.118 -0.626 RESID 31 (M): N 117.220 117.220 117.873 -0.653 RESID 31 (M): HA 3.870 3.870 3.379 0.491 RESID 31 (M): C 177.936 177.936 177.852 0.084 RESID 31 (M): CA 57.630 57.630 59.401 -1.771 RESID 31 (M): CB 30.270 30.270 32.006 -1.736 RESID 31 (M): H 8.302 8.302 8.438 -0.136 RESID 32 (N): N 116.672 116.672 117.689 -1.017 RESID 32 (N): HA 4.390 4.390 4.366 0.024 RESID 32 (N): C 176.065 176.065 177.342 -1.277 RESID 32 (N): CA 56.030 56.030 56.347 -0.317 RESID 32 (N): CB 37.710 37.710 38.572 -0.862 RESID 32 (N): H 8.313 8.313 8.278 0.035 RESID 33 (S): N 117.471 117.471 114.701 2.770 RESID 33 (S): HA 4.150 4.150 4.188 -0.038 RESID 33 (S): C 178.806 178.806 175.581 3.225 RESID 33 (S): CA 62.950 62.950 61.543 1.407 RESID 33 (S): CB 62.600 62.600 63.165 -0.565 RESID 33 (S): H 7.851 7.851 8.067 -0.216 RESID 34 (L): N 122.839 122.839 118.960 3.879 RESID 34 (L): HA 3.879 3.879 4.154 -0.275 RESID 34 (L): C 177.892 177.892 177.755 0.137 RESID 34 (L): CA 57.630 57.630 56.445 1.185 RESID 34 (L): CB 40.800 40.800 42.194 -1.394 RESID 34 (L): H 8.128 8.128 7.158 0.970 RESID 35 (Y): N 116.666 116.666 115.401 1.265 RESID 35 (Y): HA 4.610 4.610 4.593 0.017 RESID 35 (Y): C 179.067 179.067 176.729 2.338 RESID 35 (Y): CA 57.890 57.890 58.257 -0.367 RESID 35 (Y): CB 37.710 37.710 39.527 -1.817 RESID 35 (Y): H 7.924 7.924 7.604 0.320 RESID 36 (S): N 114.801 114.801 112.728 2.073 RESID 36 (S): HA 4.080 4.080 4.600 -0.520 RESID 36 (S): C 177.283 177.283 175.365 1.918 RESID 36 (S): CA 60.519 60.519 58.474 2.045 RESID 36 (S): CB 64.240 64.240 65.430 -1.190 RESID 36 (S): H 7.715 7.715 8.591 -0.876 RESID 37 (G): N 109.803 109.803 111.836 -2.033 RESID 37 (G): C 175.978 175.978 173.005 2.973 RESID 37 (G): CA 45.678 45.678 45.230 0.448 RESID 37 (G): H 8.017 8.017 7.770 0.247 RESID 38 (D): N 120.613 120.613 118.919 1.694 RESID 38 (D): HA 5.025 5.025 4.989 0.036 RESID 38 (D): C 173.368 173.368 174.655 -1.287 RESID 38 (D): CA 50.720 50.720 52.027 -1.307 RESID 38 (D): CB 41.420 41.420 43.390 -1.970 RESID 38 (D): H 8.006 8.006 7.831 0.175 RESID 39 (P): HA 4.340 4.340 4.281 0.059 RESID 39 (P): CA 63.750 63.750 64.243 -0.493 RESID 39 (P): CB 32.130 32.130 31.770 0.360 RESID 40 (Q): N 115.056 115.056 114.355 0.701 RESID 40 (Q): HA 4.280 4.280 4.264 0.016 RESID 40 (Q): C 177.066 177.066 176.038 1.028 RESID 40 (Q): CA 54.710 54.710 55.593 -0.883 RESID 40 (Q): CB 28.680 28.680 29.001 -0.321 RESID 40 (Q): H 8.237 8.237 7.981 0.256 RESID 41 (D): N 122.839 122.839 121.239 1.600 RESID 41 (D): HA 4.313 4.313 4.546 -0.233 RESID 41 (D): C 175.804 175.804 177.024 -1.220 RESID 41 (D): CA 55.240 55.240 54.764 0.476 RESID 41 (D): CB 42.220 42.220 42.909 -0.689 RESID 41 (D): H 7.211 7.211 7.704 -0.493 RESID 42 (Q): N 124.547 124.547 122.191 2.356 RESID 42 (Q): HA 3.860 3.860 4.025 -0.165 RESID 42 (Q): C 177.196 177.196 178.144 -0.948 RESID 42 (Q): CA 59.220 59.220 59.354 -0.134 RESID 42 (Q): CB 28.400 28.400 28.967 -0.567 RESID 42 (Q): H 8.719 8.719 8.785 -0.066 RESID 43 (L): N 118.960 118.960 118.533 0.427 RESID 43 (L): HA 3.685 3.685 3.963 -0.278 RESID 43 (L): C 178.066 178.066 178.718 -0.652 RESID 43 (L): CA 57.360 57.360 57.452 -0.092 RESID 43 (L): CB 40.390 40.390 41.374 -0.985 RESID 43 (L): H 8.206 8.206 8.794 -0.588 RESID 44 (A): N 121.666 121.666 122.480 -0.814 RESID 44 (A): HA 3.879 3.879 4.068 -0.189 RESID 44 (A): C 178.327 178.327 179.628 -1.301 RESID 44 (A): CA 54.710 54.710 54.935 -0.225 RESID 44 (A): CB 18.580 18.580 18.084 0.496 RESID 44 (A): H 7.402 7.402 7.508 -0.106 RESID 45 (V): N 118.589 118.589 119.913 -1.324 RESID 45 (V): HA 3.660 3.660 3.612 0.048 RESID 45 (V): C 179.893 179.893 177.768 2.125 RESID 45 (V): CA 66.400 66.400 66.811 -0.411 RESID 45 (V): CB 32.131 32.131 31.221 0.910 RESID 45 (V): H 8.449 8.449 8.460 -0.011 RESID 46 (A): N 121.006 121.006 122.928 -1.922 RESID 46 (A): HA 4.130 4.130 3.687 0.443 RESID 46 (A): C 179.110 179.110 179.047 0.063 RESID 46 (A): CA 54.970 54.970 55.007 -0.037 RESID 46 (A): CB 19.110 19.110 17.046 2.064 RESID 46 (A): H 7.654 7.654 7.891 -0.237 RESID 47 (Y): N 119.140 119.140 119.944 -0.804 RESID 47 (Y): HA 3.750 3.750 3.954 -0.204 RESID 47 (Y): C 179.328 179.328 177.418 1.910 RESID 47 (Y): CA 61.880 61.880 61.683 0.197 RESID 47 (Y): CB 38.500 38.500 38.151 0.349 RESID 47 (Y): H 8.077 8.077 7.805 0.272 RESID 48 (H): N 116.422 116.422 118.839 -2.417 RESID 48 (H): HA 4.100 4.100 3.936 0.164 RESID 48 (H): C 178.023 178.023 177.466 0.557 RESID 48 (H): CA 60.020 60.020 60.175 -0.155 RESID 48 (H): CB 28.940 28.940 29.867 -0.927 RESID 48 (H): H 8.326 8.326 8.391 -0.065 RESID 49 (L): N 120.974 120.974 119.920 1.054 RESID 49 (L): HA 4.155 4.155 3.903 0.252 RESID 49 (L): C 177.417 177.417 179.027 -1.610 RESID 49 (L): CA 57.890 57.890 58.090 -0.200 RESID 49 (L): CB 41.960 41.960 41.884 0.076 RESID 49 (L): H 8.237 8.237 8.460 -0.223 RESID 50 (I): N 119.715 119.715 120.071 -0.356 RESID 50 (I): HA 3.620 3.620 3.583 0.037 RESID 50 (I): C 179.502 179.502 178.024 1.478 RESID 50 (I): CA 65.060 65.060 65.692 -0.632 RESID 50 (I): CB 37.970 37.970 37.852 0.118 RESID 50 (I): H 7.543 7.543 8.224 -0.681 RESID 51 (I): N 117.995 117.995 121.037 -3.042 RESID 51 (I): HA 3.540 3.540 3.350 0.190 RESID 51 (I): C 179.197 179.197 177.540 1.657 RESID 51 (I): CA 63.740 63.740 65.861 -2.121 RESID 51 (I): CB 36.650 36.650 37.298 -0.648 RESID 51 (I): H 7.475 7.475 7.790 -0.315 RESID 52 (D): N 121.642 121.642 119.213 2.429 RESID 52 (D): HA 4.440 4.440 4.170 0.270 RESID 52 (D): C 179.197 179.197 178.264 0.933 RESID 52 (D): CA 57.100 57.100 57.623 -0.523 RESID 52 (D): CB 40.300 40.300 40.681 -0.381 RESID 52 (D): H 8.559 8.559 8.040 0.519 RESID 53 (N): N 117.131 117.131 118.266 -1.135 RESID 53 (N): HA 4.610 4.610 4.368 0.242 RESID 53 (N): C 178.545 178.545 177.847 0.698 RESID 53 (N): CA 54.700 54.700 56.159 -1.459 RESID 53 (N): CB 38.700 38.700 38.876 -0.176 RESID 53 (N): H 8.106 8.106 8.191 -0.085 RESID 54 (R): N 119.929 119.929 119.798 0.131 RESID 54 (R): HA 4.120 4.120 4.017 0.103 RESID 54 (R): C 176.892 176.892 178.221 -1.329 RESID 54 (R): CA 58.160 58.160 58.779 -0.619 RESID 54 (R): CB 30.270 30.270 30.182 0.088 RESID 54 (R): H 7.797 7.797 8.231 -0.434 RESID 55 (R): N 119.227 119.227 118.305 0.922 RESID 55 (R): HA 4.174 4.174 4.158 0.016 RESID 55 (R): C 175.108 175.108 178.565 -3.457 RESID 55 (R): CA 61.880 61.880 58.727 3.154 RESID 55 (R): CB 32.660 32.660 30.715 1.945 RESID 55 (R): H 7.857 7.857 8.105 -0.248 RESID 56 (I): N 116.676 116.676 117.674 -0.998 RESID 56 (I): HA 4.010 4.010 4.115 -0.105 RESID 56 (I): C 176.065 176.065 177.132 -1.067 RESID 56 (I): CA 62.140 62.140 62.128 0.012 RESID 56 (I): CB 38.240 38.240 38.681 -0.441 RESID 56 (I): H 8.317 8.317 8.263 0.054 RESID 57 (M): N 122.058 122.058 117.257 4.801 RESID 57 (M): HA 4.420 4.420 4.456 -0.036 RESID 57 (M): C 177.283 177.283 175.957 1.326 RESID 57 (M): CA 56.030 56.030 55.066 0.965 RESID 57 (M): CB 32.515 32.515 31.789 0.726 RESID 57 (M): H 8.177 8.177 7.574 0.603 RESID 58 (N): N 118.892 118.892 117.630 1.262 RESID 58 (N): HA 4.690 4.690 4.449 0.241 RESID 58 (N): C 176.500 176.500 175.237 1.263 RESID 58 (N): CA 53.653 53.653 55.054 -1.401 RESID 58 (N): CB 38.770 38.770 38.830 -0.060 RESID 58 (N): H 8.238 8.238 8.380 -0.142 RESID 59 (Q): N 120.456 120.456 116.143 4.313 RESID 59 (Q): HA 4.310 4.310 4.431 -0.121 RESID 59 (Q): C 175.326 175.326 173.382 1.944 RESID 59 (Q): CA 56.030 56.030 55.348 0.682 RESID 59 (Q): CB 28.800 28.800 30.367 -1.567 RESID 59 (Q): H 8.196 8.196 7.835 0.361 RESID 60 (A): N 125.116 125.116 122.944 2.172 RESID 60 (A): HA 4.382 4.382 4.885 -0.503 RESID 60 (A): CA 52.300 52.300 51.706 0.594 RESID 60 (A): CB 19.110 19.110 20.431 -1.321 RESID 60 (A): H 8.293 8.293 8.286 0.007 RESID 61 (S): N 115.686 115.686 114.878 0.808 RESID 61 (S): HA 4.470 4.470 5.037 -0.567 RESID 61 (S): C 175.674 175.674 173.498 2.176 RESID 61 (S): CA 58.160 58.160 58.178 -0.018 RESID 61 (S): CB 63.740 63.740 64.575 -0.835 RESID 61 (S): H 8.290 8.290 8.918 -0.628 N HA C CA CB H RESID 3 (H): 2.007 -0.133 2.349 0.845 -1.535 0.026 RESID 4 (M): 1.037 -0.043 0.358 -0.421 -0.313 0.417 RESID 5 (S): 3.946 -0.083 3.857 0.388 -1.138 0.386 RESID 6 (Y): -0.496 0.366 -3.362 -3.994 0.632 -0.448 RESID 7 (D): 5.178 0.099 -1.929 -2.733 1.180 -0.654 RESID 8 (A): 2.109 0.026 -3.292 -0.111 -0.751 0.559 RESID 9 (N): -1.056 0.104 2.033 -0.787 -1.276 0.310 RESID 10 (V): 2.050 0.446 0.551 -1.978 2.822 -0.513 RESID 11 (I): 1.803 -0.696 1.332 -0.252 -4.519 0.201 RESID 12 (D): -0.286 -0.193 -1.056 -1.159 0.294 -0.079 RESID 13 (D): 2.190 0.086 -1.882 -0.071 0.043 -0.131 RESID 14 (E): 0.472 -0.011 0.293 0.048 -0.392 -0.414 RESID 15 (A): 0.747 0.016 -0.342 -0.073 0.842 0.955 RESID 16 (V): -0.408 -0.173 1.995 1.329 0.397 -0.368 RESID 17 (K): 1.400 -0.285 -0.538 1.246 -0.415 0.130 RESID 18 (E): -0.689 -0.001 0.230 1.024 -0.730 -0.135 RESID 19 (V): 1.288 -0.104 1.879 1.855 -0.298 -0.320 RESID 20 (C): -0.255 0.381 1.918 1.227 0.029 0.418 RESID 21 (E): -0.997 -0.061 -1.111 1.121 0.113 0.166 RESID 22 (K): -0.358 -0.169 1.248 0.053 0.117 -0.175 RESID 23 (F): -3.282 -0.123 3.602 0.451 -1.221 0.507 RESID 24 (E): 3.995 0.048 1.658 -0.414 -0.226 -0.396 RESID 25 (C): -0.891 0.339 0.234 -1.778 1.025 0.420 RESID 26 (T): -1.612 0.160 -1.615 -0.052 0.186 0.299 RESID 27 (E): -3.057 -0.332 -1.360 0.147 -0.544 0.291 RESID 28 (S): -2.138 -0.111 2.196 0.123 -0.374 -0.200 RESID 29 (E): 0.478 -0.227 -2.125 1.244 0.006 -0.053 RESID 30 (V): -1.915 -0.170 1.299 -0.046 -0.156 -0.626 RESID 31 (M): -0.653 0.491 0.084 -1.771 -1.736 -0.136 RESID 32 (N): -1.017 0.024 -1.277 -0.317 -0.862 0.035 RESID 33 (S): 2.770 -0.038 3.225 1.407 -0.565 -0.216 RESID 34 (L): 3.879 -0.275 0.137 1.185 -1.394 0.970 RESID 35 (Y): 1.265 0.017 2.338 -0.367 -1.817 0.320 RESID 36 (S): 2.073 -0.520 1.918 2.045 -1.190 -0.876 RESID 37 (G): -2.033 ----- 2.973 0.448 ----- 0.247 RESID 38 (D): 1.694 0.036 -1.287 -1.307 -1.970 0.175 RESID 39 (P): ----- 0.059 ----- -0.493 0.360 ----- RESID 40 (Q): 0.701 0.016 1.028 -0.883 -0.321 0.256 RESID 41 (D): 1.600 -0.233 -1.220 0.476 -0.689 -0.493 RESID 42 (Q): 2.356 -0.165 -0.948 -0.134 -0.567 -0.066 RESID 43 (L): 0.427 -0.278 -0.652 -0.092 -0.985 -0.588 RESID 44 (A): -0.814 -0.189 -1.301 -0.225 0.496 -0.106 RESID 45 (V): -1.324 0.048 2.125 -0.411 0.910 -0.011 RESID 46 (A): -1.922 0.443 0.063 -0.037 2.064 -0.237 RESID 47 (Y): -0.804 -0.204 1.910 0.197 0.349 0.272 RESID 48 (H): -2.417 0.164 0.557 -0.155 -0.927 -0.065 RESID 49 (L): 1.054 0.252 -1.610 -0.200 0.076 -0.223 RESID 50 (I): -0.356 0.037 1.478 -0.632 0.118 -0.681 RESID 51 (I): -3.042 0.190 1.657 -2.121 -0.648 -0.315 RESID 52 (D): 2.429 0.270 0.933 -0.523 -0.381 0.519 RESID 53 (N): -1.135 0.242 0.698 -1.459 -0.176 -0.085 RESID 54 (R): 0.131 0.103 -1.329 -0.619 0.088 -0.434 RESID 55 (R): 0.922 0.016 -3.457 3.154 1.945 -0.248 RESID 56 (I): -0.998 -0.105 -1.067 0.012 -0.441 0.054 RESID 57 (M): 4.801 -0.036 1.326 0.965 0.726 0.603 RESID 58 (N): 1.262 0.241 1.263 -1.401 -0.060 -0.142 RESID 59 (Q): 4.313 -0.121 1.944 0.682 -1.567 0.361 RESID 60 (A): 2.172 -0.503 ----- 0.594 -1.321 0.007 RESID 61 (S): 0.808 -0.567 2.176 -0.018 -0.835 -0.628 DATA CS_STAT_INFO N RMS: 2.061 ppm Count: 58 Average Difference: -0.507 +/- 2.015 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 61 Average Difference: 0.030 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 1.799 ppm Count: 57 Average Difference: -0.388 +/- 1.772 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 60 Average Difference: 0.078 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.134 ppm Count: 59 Average Difference: 0.320 +/- 1.098 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 58 Average Difference: 0.020 +/- 0.403 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 5.006 -0.576 RESID 2 (P): CA 62.947 62.947 63.001 -0.054 RESID 2 (P): CB 32.130 32.130 33.114 -0.984 RESID 3 (H): N 119.985 119.985 115.515 4.470 RESID 3 (H): HA 4.606 4.606 4.756 -0.150 RESID 3 (H): C 176.587 176.587 173.793 2.794 RESID 3 (H): CA 56.185 56.185 55.196 0.989 RESID 3 (H): CB 30.471 30.471 31.014 -0.543 RESID 3 (H): H 8.526 8.526 8.016 0.510 RESID 4 (M): N 122.338 122.338 120.937 1.401 RESID 4 (M): HA 4.448 4.448 4.372 0.076 RESID 4 (M): C 175.108 175.108 176.245 -1.137 RESID 4 (M): CA 55.562 55.562 55.068 0.494 RESID 4 (M): CB 33.141 33.141 33.307 -0.166 RESID 4 (M): H 8.337 8.337 8.583 -0.246 RESID 5 (S): N 116.990 116.990 116.798 0.192 RESID 5 (S): HA 4.400 4.400 4.329 0.071 RESID 5 (S): C 177.979 177.979 173.704 4.275 RESID 5 (S): CA 58.039 58.039 58.294 -0.255 RESID 5 (S): CB 63.797 63.797 63.225 0.572 RESID 5 (S): H 8.330 8.330 8.127 0.203 RESID 6 (Y): N 122.027 122.027 127.893 -5.866 RESID 6 (Y): HA 4.510 4.510 4.594 -0.084 RESID 6 (Y): C 174.060 174.060 176.603 -2.543 RESID 6 (Y): CA 57.800 57.800 57.555 0.245 RESID 6 (Y): CB 38.685 38.685 39.062 -0.377 RESID 6 (Y): H 8.201 8.201 8.748 -0.547 RESID 7 (D): N 122.439 122.439 120.415 2.024 RESID 7 (D): HA 4.549 4.549 4.285 0.264 RESID 7 (D): C 175.150 175.150 176.906 -1.756 RESID 7 (D): CA 53.640 53.640 57.440 -3.800 RESID 7 (D): CB 41.300 41.300 41.010 0.290 RESID 7 (D): H 8.119 8.119 9.025 -0.906 RESID 8 (A): N 124.655 124.655 117.830 6.825 RESID 8 (A): HA 4.230 4.230 3.826 0.404 RESID 8 (A): C 175.935 175.935 179.265 -3.330 RESID 8 (A): CA 52.893 52.893 54.188 -1.296 RESID 8 (A): CB 18.850 18.850 18.558 0.291 RESID 8 (A): H 8.235 8.235 8.463 -0.228 RESID 9 (N): N 116.133 116.133 117.156 -1.023 RESID 9 (N): HA 4.690 4.690 4.729 -0.039 RESID 9 (N): C 177.718 177.718 177.588 0.130 RESID 9 (N): CA 53.800 53.800 55.831 -2.031 RESID 9 (N): CB 38.770 38.770 39.215 -0.445 RESID 9 (N): H 8.417 8.417 7.861 0.556 RESID 10 (V): N 119.557 119.557 115.495 4.062 RESID 10 (V): HA 4.177 4.177 4.134 0.043 RESID 10 (V): C 174.930 174.930 175.602 -0.672 RESID 10 (V): CA 61.880 61.880 61.648 0.232 RESID 10 (V): CB 32.660 32.660 30.718 1.942 RESID 10 (V): H 7.859 7.859 8.002 -0.143 RESID 11 (I): N 126.561 126.561 121.545 5.016 RESID 11 (I): HA 4.040 4.040 3.983 0.057 RESID 11 (I): C 175.935 175.935 175.709 0.226 RESID 11 (I): CA 59.500 59.500 61.447 -1.947 RESID 11 (I): CB 37.700 37.700 39.279 -1.579 RESID 11 (I): H 8.283 8.283 7.400 0.883 RESID 12 (D): N 128.161 128.161 126.185 1.976 RESID 12 (D): HA 4.730 4.730 4.714 0.016 RESID 12 (D): C 174.891 174.891 176.528 -1.637 RESID 12 (D): CA 53.427 53.427 53.931 -0.504 RESID 12 (D): CB 42.220 42.220 42.012 0.208 RESID 12 (D): H 8.477 8.477 8.594 -0.117 RESID 13 (D): N 127.435 127.435 127.006 0.429 RESID 13 (D): HA 4.316 4.316 4.320 -0.004 RESID 13 (D): C 175.369 175.369 177.730 -2.361 RESID 13 (D): CA 57.600 57.600 56.997 0.603 RESID 13 (D): CB 41.160 41.160 41.308 -0.148 RESID 13 (D): H 8.698 8.698 8.945 -0.247 RESID 14 (E): N 119.796 119.796 119.036 0.760 RESID 14 (E): HA 4.035 4.035 3.943 0.092 RESID 14 (E): C 178.588 178.588 178.718 -0.130 RESID 14 (E): CA 59.500 59.500 59.449 0.051 RESID 14 (E): CB 28.900 28.900 29.503 -0.603 RESID 14 (E): H 8.205 8.205 8.525 -0.320 RESID 15 (A): N 124.156 124.156 122.901 1.255 RESID 15 (A): HA 4.176 4.176 4.173 0.003 RESID 15 (A): C 179.502 179.502 179.787 -0.285 RESID 15 (A): CA 55.000 55.000 55.067 -0.067 RESID 15 (A): CB 18.900 18.900 18.259 0.641 RESID 15 (A): H 8.473 8.473 7.409 1.064 RESID 16 (V): N 117.585 117.585 118.783 -1.198 RESID 16 (V): HA 3.534 3.534 3.554 -0.020 RESID 16 (V): C 179.545 179.545 178.213 1.332 RESID 16 (V): CA 68.000 68.000 67.374 0.626 RESID 16 (V): CB 31.600 31.600 31.169 0.431 RESID 16 (V): H 8.181 8.181 8.030 0.151 RESID 17 (K): N 119.377 119.377 119.187 0.190 RESID 17 (K): HA 3.956 3.956 3.963 -0.007 RESID 17 (K): C 178.197 178.197 179.191 -0.994 RESID 17 (K): CA 60.020 60.020 59.406 0.614 RESID 17 (K): CB 32.130 32.130 31.650 0.480 RESID 17 (K): H 8.001 8.001 8.450 -0.449 RESID 18 (E): N 120.395 120.395 119.797 0.598 RESID 18 (E): HA 4.140 4.140 4.117 0.023 RESID 18 (E): C 178.849 178.849 179.168 -0.319 RESID 18 (E): CA 59.800 59.800 59.246 0.554 RESID 18 (E): CB 29.493 29.493 29.468 0.024 RESID 18 (E): H 7.943 7.943 8.182 -0.239 RESID 19 (V): N 121.088 121.088 120.147 0.941 RESID 19 (V): HA 3.650 3.650 3.784 -0.134 RESID 19 (V): C 179.415 179.415 178.332 1.083 RESID 19 (V): CA 67.980 67.980 66.673 1.307 RESID 19 (V): CB 31.600 31.600 30.968 0.632 RESID 19 (V): H 8.335 8.335 8.698 -0.363 RESID 20 (C): N 117.290 117.290 119.713 -2.423 RESID 20 (C): HA 4.680 4.680 4.326 0.354 RESID 20 (C): C 178.110 178.110 177.263 0.847 RESID 20 (C): CA 63.200 63.200 62.825 0.375 RESID 20 (C): CB 26.800 26.800 27.148 -0.348 RESID 20 (C): H 8.434 8.434 8.339 0.095 RESID 21 (E): N 118.195 118.195 120.109 -1.914 RESID 21 (E): HA 4.139 4.139 4.136 0.003 RESID 21 (E): C 178.153 178.153 178.665 -0.512 RESID 21 (E): CA 59.750 59.750 59.000 0.750 RESID 21 (E): CB 29.500 29.500 29.589 -0.089 RESID 21 (E): H 7.972 7.972 8.112 -0.140 RESID 22 (K): N 119.095 119.095 118.246 0.849 RESID 22 (K): HA 4.005 4.005 4.179 -0.174 RESID 22 (K): C 179.371 179.371 178.347 1.024 RESID 22 (K): CA 58.700 58.700 58.402 0.298 RESID 22 (K): CB 32.920 32.920 32.873 0.047 RESID 22 (K): H 8.071 8.071 8.002 0.069 RESID 23 (F): N 114.252 114.252 117.685 -3.433 RESID 23 (F): HA 4.430 4.430 4.472 -0.042 RESID 23 (F): C 178.197 178.197 174.477 3.720 RESID 23 (F): CA 58.430 58.430 58.849 -0.419 RESID 23 (F): CB 38.770 38.770 40.397 -1.627 RESID 23 (F): H 8.491 8.491 7.908 0.583 RESID 24 (E): N 119.819 119.819 117.330 2.489 RESID 24 (E): HA 4.070 4.070 4.097 -0.027 RESID 24 (E): C 177.457 177.457 175.633 1.824 RESID 24 (E): CA 56.830 56.830 57.151 -0.321 RESID 24 (E): CB 26.800 26.800 26.967 -0.167 RESID 24 (E): H 7.867 7.867 8.092 -0.225 RESID 25 (C): N 114.633 114.633 117.392 -2.759 RESID 25 (C): HA 5.387 5.387 4.908 0.479 RESID 25 (C): C 174.760 174.760 174.152 0.608 RESID 25 (C): CA 54.761 54.761 57.721 -2.960 RESID 25 (C): CB 31.600 31.600 31.186 0.414 RESID 25 (C): H 8.156 8.156 8.087 0.069 RESID 26 (T): N 109.312 109.312 114.498 -5.186 RESID 26 (T): HA 4.770 4.770 4.414 0.356 RESID 26 (T): C 173.499 173.499 175.681 -2.182 RESID 26 (T): CA 60.723 60.723 62.733 -2.010 RESID 26 (T): CB 72.000 72.000 69.602 2.398 RESID 26 (T): H 8.460 8.460 8.314 0.146 RESID 27 (E): N 122.233 122.233 124.176 -1.943 RESID 27 (E): HA 3.510 3.510 3.900 -0.390 RESID 27 (E): C 176.544 176.544 178.259 -1.715 RESID 27 (E): CA 60.550 60.550 60.119 0.431 RESID 27 (E): CB 28.950 28.950 29.421 -0.471 RESID 27 (E): H 9.327 9.327 9.028 0.299 RESID 28 (S): N 112.925 112.925 114.465 -1.540 RESID 28 (S): HA 4.062 4.062 4.220 -0.158 RESID 28 (S): C 178.545 178.545 176.540 2.005 RESID 28 (S): CA 61.350 61.350 60.980 0.370 RESID 28 (S): CB 62.400 62.400 62.615 -0.215 RESID 28 (S): H 8.320 8.320 8.524 -0.204 RESID 29 (E): N 121.736 121.736 121.354 0.382 RESID 29 (E): HA 3.990 3.990 4.308 -0.318 RESID 29 (E): C 176.674 176.674 178.465 -1.791 RESID 29 (E): CA 59.750 59.750 58.148 1.602 RESID 29 (E): CB 29.470 29.470 29.432 0.038 RESID 29 (E): H 7.512 7.512 7.845 -0.333 RESID 30 (V): N 119.480 119.480 121.120 -1.640 RESID 30 (V): HA 3.377 3.377 3.493 -0.116 RESID 30 (V): C 179.241 179.241 177.783 1.458 RESID 30 (V): CA 66.660 66.660 66.492 0.168 RESID 30 (V): CB 31.070 31.070 31.598 -0.528 RESID 30 (V): H 7.492 7.492 7.693 -0.201 RESID 31 (M): N 117.220 117.220 117.674 -0.454 RESID 31 (M): HA 3.870 3.870 3.823 0.047 RESID 31 (M): C 177.936 177.936 178.612 -0.676 RESID 31 (M): CA 57.630 57.630 56.711 0.919 RESID 31 (M): CB 30.270 30.270 31.233 -0.963 RESID 31 (M): H 8.302 8.302 8.106 0.196 RESID 32 (N): N 116.672 116.672 118.900 -2.228 RESID 32 (N): HA 4.390 4.390 4.587 -0.197 RESID 32 (N): C 176.065 176.065 178.131 -2.066 RESID 32 (N): CA 56.030 56.030 56.054 -0.025 RESID 32 (N): CB 37.710 37.710 37.784 -0.074 RESID 32 (N): H 8.313 8.313 8.602 -0.289 RESID 33 (S): N 117.471 117.471 114.763 2.708 RESID 33 (S): HA 4.150 4.150 4.223 -0.073 RESID 33 (S): C 178.806 178.806 175.004 3.802 RESID 33 (S): CA 62.950 62.950 61.345 1.605 RESID 33 (S): CB 62.600 62.600 63.197 -0.598 RESID 33 (S): H 7.851 7.851 7.986 -0.135 RESID 34 (L): N 122.839 122.839 118.602 4.237 RESID 34 (L): HA 3.879 3.879 4.170 -0.291 RESID 34 (L): C 177.892 177.892 177.254 0.638 RESID 34 (L): CA 57.630 57.630 55.836 1.794 RESID 34 (L): CB 40.800 40.800 42.321 -1.521 RESID 34 (L): H 8.128 8.128 7.258 0.870 RESID 35 (Y): N 116.666 116.666 116.448 0.218 RESID 35 (Y): HA 4.610 4.610 4.466 0.144 RESID 35 (Y): C 179.067 179.067 177.227 1.840 RESID 35 (Y): CA 57.890 57.890 59.554 -1.664 RESID 35 (Y): CB 37.710 37.710 39.516 -1.806 RESID 35 (Y): H 7.924 7.924 7.692 0.232 RESID 36 (S): N 114.801 114.801 113.148 1.653 RESID 36 (S): HA 4.080 4.080 4.551 -0.471 RESID 36 (S): C 177.283 177.283 175.302 1.981 RESID 36 (S): CA 60.519 60.519 58.600 1.919 RESID 36 (S): CB 64.240 64.240 64.859 -0.619 RESID 36 (S): H 7.715 7.715 8.493 -0.778 RESID 37 (G): N 109.803 109.803 110.575 -0.772 RESID 37 (G): C 175.978 175.978 172.472 3.506 RESID 37 (G): CA 45.678 45.678 44.543 1.135 RESID 37 (G): H 8.017 8.017 7.674 0.343 RESID 38 (D): N 120.613 120.613 117.308 3.305 RESID 38 (D): HA 5.025 5.025 5.169 -0.144 RESID 38 (D): C 173.368 173.368 174.635 -1.267 RESID 38 (D): CA 50.720 50.720 51.624 -0.904 RESID 38 (D): CB 41.420 41.420 43.445 -2.025 RESID 38 (D): H 8.006 8.006 8.506 -0.500 RESID 39 (P): HA 4.340 4.340 4.322 0.018 RESID 39 (P): CA 63.750 63.750 64.527 -0.777 RESID 39 (P): CB 32.130 32.130 31.464 0.666 RESID 40 (Q): N 115.056 115.056 114.451 0.605 RESID 40 (Q): HA 4.280 4.280 4.286 -0.006 RESID 40 (Q): C 177.066 177.066 176.232 0.834 RESID 40 (Q): CA 54.710 54.710 55.233 -0.523 RESID 40 (Q): CB 28.680 28.680 29.010 -0.330 RESID 40 (Q): H 8.237 8.237 7.487 0.750 RESID 41 (D): N 122.839 122.839 123.758 -0.919 RESID 41 (D): HA 4.313 4.313 4.601 -0.288 RESID 41 (D): C 175.804 175.804 177.551 -1.747 RESID 41 (D): CA 55.240 55.240 55.608 -0.368 RESID 41 (D): CB 42.220 42.220 41.888 0.332 RESID 41 (D): H 7.211 7.211 8.252 -1.041 RESID 42 (Q): N 124.547 124.547 123.602 0.945 RESID 42 (Q): HA 3.860 3.860 4.015 -0.155 RESID 42 (Q): C 177.196 177.196 176.821 0.375 RESID 42 (Q): CA 59.220 59.220 59.332 -0.112 RESID 42 (Q): CB 28.400 28.400 28.034 0.366 RESID 42 (Q): H 8.719 8.719 8.917 -0.198 RESID 43 (L): N 118.960 118.960 120.101 -1.141 RESID 43 (L): HA 3.685 3.685 3.813 -0.128 RESID 43 (L): C 178.066 178.066 178.463 -0.397 RESID 43 (L): CA 57.360 57.360 56.236 1.124 RESID 43 (L): CB 40.390 40.390 41.269 -0.879 RESID 43 (L): H 8.206 8.206 8.072 0.134 RESID 44 (A): N 121.666 121.666 123.172 -1.506 RESID 44 (A): HA 3.879 3.879 4.098 -0.219 RESID 44 (A): C 178.327 178.327 179.607 -1.280 RESID 44 (A): CA 54.710 54.710 54.968 -0.258 RESID 44 (A): CB 18.580 18.580 18.102 0.478 RESID 44 (A): H 7.402 7.402 7.671 -0.269 RESID 45 (V): N 118.589 118.589 119.927 -1.338 RESID 45 (V): HA 3.660 3.660 3.579 0.081 RESID 45 (V): C 179.893 179.893 177.841 2.052 RESID 45 (V): CA 66.400 66.400 66.748 -0.348 RESID 45 (V): CB 32.131 32.131 31.644 0.487 RESID 45 (V): H 8.449 8.449 8.568 -0.119 RESID 46 (A): N 121.006 121.006 122.413 -1.407 RESID 46 (A): HA 4.130 4.130 3.936 0.194 RESID 46 (A): C 179.110 179.110 179.039 0.071 RESID 46 (A): CA 54.970 54.970 55.160 -0.190 RESID 46 (A): CB 19.110 19.110 17.530 1.580 RESID 46 (A): H 7.654 7.654 8.080 -0.426 RESID 47 (Y): N 119.140 119.140 119.971 -0.831 RESID 47 (Y): HA 3.750 3.750 3.975 -0.225 RESID 47 (Y): C 179.328 179.328 177.307 2.021 RESID 47 (Y): CA 61.880 61.880 61.497 0.383 RESID 47 (Y): CB 38.500 38.500 38.179 0.321 RESID 47 (Y): H 8.077 8.077 8.075 0.002 RESID 48 (H): N 116.422 116.422 118.709 -2.287 RESID 48 (H): HA 4.100 4.100 3.959 0.141 RESID 48 (H): C 178.023 178.023 177.359 0.664 RESID 48 (H): CA 60.020 60.020 59.895 0.125 RESID 48 (H): CB 28.940 28.940 30.016 -1.076 RESID 48 (H): H 8.326 8.326 8.140 0.186 RESID 49 (L): N 120.974 120.974 119.936 1.038 RESID 49 (L): HA 4.155 4.155 4.154 0.001 RESID 49 (L): C 177.417 177.417 179.926 -2.509 RESID 49 (L): CA 57.890 57.890 57.334 0.556 RESID 49 (L): CB 41.960 41.960 40.601 1.359 RESID 49 (L): H 8.237 8.237 8.455 -0.218 RESID 50 (I): N 119.715 119.715 120.426 -0.711 RESID 50 (I): HA 3.620 3.620 3.646 -0.026 RESID 50 (I): C 179.502 179.502 177.826 1.676 RESID 50 (I): CA 65.060 65.060 65.003 0.057 RESID 50 (I): CB 37.970 37.970 37.537 0.433 RESID 50 (I): H 7.543 7.543 8.666 -1.123 RESID 51 (I): N 117.995 117.995 120.882 -2.887 RESID 51 (I): HA 3.540 3.540 3.485 0.055 RESID 51 (I): C 179.197 179.197 178.144 1.053 RESID 51 (I): CA 63.740 63.740 64.784 -1.044 RESID 51 (I): CB 36.650 36.650 36.223 0.427 RESID 51 (I): H 7.475 7.475 8.163 -0.688 RESID 52 (D): N 121.642 121.642 120.148 1.494 RESID 52 (D): HA 4.440 4.440 4.306 0.134 RESID 52 (D): C 179.197 179.197 178.799 0.398 RESID 52 (D): CA 57.100 57.100 57.611 -0.511 RESID 52 (D): CB 40.300 40.300 40.095 0.205 RESID 52 (D): H 8.559 8.559 8.535 0.024 RESID 53 (N): N 117.131 117.131 119.346 -2.215 RESID 53 (N): HA 4.610 4.610 4.364 0.246 RESID 53 (N): C 178.545 178.545 177.412 1.133 RESID 53 (N): CA 54.700 54.700 56.470 -1.770 RESID 53 (N): CB 38.700 38.700 38.914 -0.214 RESID 53 (N): H 8.106 8.106 8.135 -0.029 RESID 54 (R): N 119.929 119.929 119.054 0.875 RESID 54 (R): HA 4.120 4.120 4.045 0.075 RESID 54 (R): C 176.892 176.892 178.691 -1.799 RESID 54 (R): CA 58.160 58.160 59.234 -1.074 RESID 54 (R): CB 30.270 30.270 30.174 0.096 RESID 54 (R): H 7.797 7.797 8.177 -0.380 RESID 55 (R): N 119.227 119.227 118.306 0.921 RESID 55 (R): HA 4.174 4.174 4.155 0.019 RESID 55 (R): C 175.108 175.108 177.993 -2.885 RESID 55 (R): CA 61.880 61.880 59.080 2.800 RESID 55 (R): CB 32.660 32.660 30.936 1.724 RESID 55 (R): H 7.857 7.857 7.909 -0.052 RESID 56 (I): N 116.676 116.676 117.014 -0.338 RESID 56 (I): HA 4.010 4.010 4.067 -0.057 RESID 56 (I): C 176.065 176.065 177.371 -1.306 RESID 56 (I): CA 62.140 62.140 62.917 -0.777 RESID 56 (I): CB 38.240 38.240 39.670 -1.430 RESID 56 (I): H 8.317 8.317 8.280 0.037 RESID 57 (M): N 122.058 122.058 118.345 3.713 RESID 57 (M): HA 4.420 4.420 4.334 0.086 RESID 57 (M): C 177.283 177.283 177.127 0.156 RESID 57 (M): CA 56.030 56.030 56.427 -0.397 RESID 57 (M): CB 32.515 32.515 33.158 -0.643 RESID 57 (M): H 8.177 8.177 7.642 0.535 RESID 58 (N): N 118.892 118.892 119.853 -0.961 RESID 58 (N): HA 4.690 4.690 4.473 0.217 RESID 58 (N): C 176.500 176.500 174.213 2.287 RESID 58 (N): CA 53.653 53.653 54.351 -0.698 RESID 58 (N): CB 38.770 38.770 38.426 0.344 RESID 58 (N): H 8.238 8.238 7.875 0.363 RESID 59 (Q): N 120.456 120.456 121.445 -0.989 RESID 59 (Q): HA 4.310 4.310 4.551 -0.241 RESID 59 (Q): C 175.326 175.326 174.239 1.087 RESID 59 (Q): CA 56.030 56.030 54.879 1.151 RESID 59 (Q): CB 28.800 28.800 29.662 -0.862 RESID 59 (Q): H 8.196 8.196 7.815 0.381 RESID 60 (A): N 125.116 125.116 124.240 0.876 RESID 60 (A): HA 4.382 4.382 4.469 -0.087 RESID 60 (A): CA 52.300 52.300 52.027 0.273 RESID 60 (A): CB 19.110 19.110 19.500 -0.390 RESID 60 (A): H 8.293 8.293 8.389 -0.096 RESID 61 (S): N 115.686 115.686 114.505 1.181 RESID 61 (S): HA 4.470 4.470 4.460 0.010 RESID 61 (S): C 175.674 175.674 175.059 0.615 RESID 61 (S): CA 58.160 58.160 58.906 -0.746 RESID 61 (S): CB 63.740 63.740 63.468 0.272 RESID 61 (S): H 8.290 8.290 8.867 -0.577 N HA C CA CB H RESID 3 (H): 4.470 -0.150 2.794 0.989 -0.543 0.510 RESID 4 (M): 1.401 0.076 -1.137 0.494 -0.166 -0.246 RESID 5 (S): 0.192 0.071 4.275 -0.255 0.572 0.203 RESID 6 (Y): -5.866 -0.084 -2.543 0.245 -0.377 -0.547 RESID 7 (D): 2.024 0.264 -1.756 -3.800 0.290 -0.906 RESID 8 (A): 6.825 0.404 -3.330 -1.296 0.291 -0.228 RESID 9 (N): -1.023 -0.039 0.130 -2.031 -0.445 0.556 RESID 10 (V): 4.062 0.043 -0.672 0.232 1.942 -0.143 RESID 11 (I): 5.016 0.057 0.226 -1.947 -1.579 0.883 RESID 12 (D): 1.976 0.016 -1.637 -0.504 0.208 -0.117 RESID 13 (D): 0.429 -0.004 -2.361 0.603 -0.148 -0.247 RESID 14 (E): 0.760 0.092 -0.130 0.051 -0.603 -0.320 RESID 15 (A): 1.255 0.003 -0.285 -0.067 0.641 1.064 RESID 16 (V): -1.198 -0.020 1.332 0.626 0.431 0.151 RESID 17 (K): 0.190 -0.007 -0.994 0.614 0.480 -0.449 RESID 18 (E): 0.598 0.023 -0.319 0.554 0.024 -0.239 RESID 19 (V): 0.941 -0.134 1.083 1.307 0.632 -0.363 RESID 20 (C): -2.423 0.354 0.847 0.375 -0.348 0.095 RESID 21 (E): -1.914 0.003 -0.512 0.750 -0.089 -0.140 RESID 22 (K): 0.849 -0.174 1.024 0.298 0.047 0.069 RESID 23 (F): -3.433 -0.042 3.720 -0.419 -1.627 0.583 RESID 24 (E): 2.489 -0.027 1.824 -0.321 -0.167 -0.225 RESID 25 (C): -2.759 0.479 0.608 -2.960 0.414 0.069 RESID 26 (T): -5.186 0.356 -2.182 -2.010 2.398 0.146 RESID 27 (E): -1.943 -0.390 -1.715 0.431 -0.471 0.299 RESID 28 (S): -1.540 -0.158 2.005 0.370 -0.215 -0.204 RESID 29 (E): 0.382 -0.318 -1.791 1.602 0.038 -0.333 RESID 30 (V): -1.640 -0.116 1.458 0.168 -0.528 -0.201 RESID 31 (M): -0.454 0.047 -0.676 0.919 -0.963 0.196 RESID 32 (N): -2.228 -0.197 -2.066 -0.025 -0.074 -0.289 RESID 33 (S): 2.708 -0.073 3.802 1.605 -0.598 -0.135 RESID 34 (L): 4.237 -0.291 0.638 1.794 -1.521 0.870 RESID 35 (Y): 0.218 0.144 1.840 -1.664 -1.806 0.232 RESID 36 (S): 1.653 -0.471 1.981 1.919 -0.619 -0.778 RESID 37 (G): -0.772 ----- 3.506 1.135 ----- 0.343 RESID 38 (D): 3.305 -0.144 -1.267 -0.904 -2.025 -0.500 RESID 39 (P): ----- 0.018 ----- -0.777 0.666 ----- RESID 40 (Q): 0.605 -0.006 0.834 -0.523 -0.330 0.750 RESID 41 (D): -0.919 -0.288 -1.747 -0.368 0.332 -1.041 RESID 42 (Q): 0.945 -0.155 0.375 -0.112 0.366 -0.198 RESID 43 (L): -1.141 -0.128 -0.397 1.124 -0.879 0.134 RESID 44 (A): -1.506 -0.219 -1.280 -0.258 0.478 -0.269 RESID 45 (V): -1.338 0.081 2.052 -0.348 0.487 -0.119 RESID 46 (A): -1.407 0.194 0.071 -0.190 1.580 -0.426 RESID 47 (Y): -0.831 -0.225 2.021 0.383 0.321 0.002 RESID 48 (H): -2.287 0.141 0.664 0.125 -1.076 0.186 RESID 49 (L): 1.038 0.001 -2.509 0.556 1.359 -0.218 RESID 50 (I): -0.711 -0.026 1.676 0.057 0.433 -1.123 RESID 51 (I): -2.887 0.055 1.053 -1.044 0.427 -0.688 RESID 52 (D): 1.494 0.134 0.398 -0.511 0.205 0.024 RESID 53 (N): -2.215 0.246 1.133 -1.770 -0.214 -0.029 RESID 54 (R): 0.875 0.075 -1.799 -1.074 0.096 -0.380 RESID 55 (R): 0.921 0.019 -2.885 2.800 1.724 -0.052 RESID 56 (I): -0.338 -0.057 -1.306 -0.777 -1.430 0.037 RESID 57 (M): 3.713 0.086 0.156 -0.397 -0.643 0.535 RESID 58 (N): -0.961 0.217 2.287 -0.698 0.344 0.363 RESID 59 (Q): -0.989 -0.241 1.087 1.151 -0.862 0.381 RESID 60 (A): 0.876 -0.087 ----- 0.273 -0.390 -0.096 RESID 61 (S): 1.181 0.010 0.615 -0.746 0.272 -0.577 DATA CS_STAT_INFO N RMS: 2.375 ppm Count: 58 Average Difference: -0.133 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 61 Average Difference: 0.027 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 1.799 ppm Count: 57 Average Difference: -0.179 +/- 1.806 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 60 Average Difference: 0.072 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.876 ppm Count: 59 Average Difference: 0.072 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 58 Average Difference: 0.054 +/- 0.453 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.539 -0.109 RESID 2 (P): CA 62.947 62.947 63.276 -0.329 RESID 2 (P): CB 32.130 32.130 32.611 -0.481 RESID 3 (H): N 119.985 119.985 120.311 -0.326 RESID 3 (H): HA 4.606 4.606 4.554 0.052 RESID 3 (H): C 176.587 176.587 175.879 0.708 RESID 3 (H): CA 56.185 56.185 55.754 0.431 RESID 3 (H): CB 30.471 30.471 29.737 0.734 RESID 3 (H): H 8.526 8.526 8.672 -0.146 RESID 4 (M): N 122.338 122.338 119.436 2.902 RESID 4 (M): HA 4.448 4.448 4.358 0.090 RESID 4 (M): C 175.108 175.108 176.556 -1.448 RESID 4 (M): CA 55.562 55.562 55.019 0.543 RESID 4 (M): CB 33.141 33.141 32.760 0.382 RESID 4 (M): H 8.337 8.337 7.623 0.714 RESID 5 (S): N 116.990 116.990 116.271 0.719 RESID 5 (S): HA 4.400 4.400 4.340 0.060 RESID 5 (S): C 177.979 177.979 174.394 3.585 RESID 5 (S): CA 58.039 58.039 59.065 -1.026 RESID 5 (S): CB 63.797 63.797 63.166 0.631 RESID 5 (S): H 8.330 8.330 8.256 0.074 RESID 6 (Y): N 122.027 122.027 119.934 2.093 RESID 6 (Y): HA 4.510 4.510 4.830 -0.320 RESID 6 (Y): C 174.060 174.060 174.595 -0.535 RESID 6 (Y): CA 57.800 57.800 55.889 1.911 RESID 6 (Y): CB 38.685 38.685 39.037 -0.352 RESID 6 (Y): H 8.201 8.201 7.165 1.036 RESID 7 (D): N 122.439 122.439 120.218 2.221 RESID 7 (D): HA 4.549 4.549 4.613 -0.064 RESID 7 (D): C 175.150 175.150 176.589 -1.439 RESID 7 (D): CA 53.640 53.640 53.873 -0.233 RESID 7 (D): CB 41.300 41.300 41.953 -0.653 RESID 7 (D): H 8.119 8.119 8.582 -0.463 RESID 8 (A): N 124.655 124.655 128.093 -3.438 RESID 8 (A): HA 4.230 4.230 4.335 -0.105 RESID 8 (A): C 175.935 175.935 177.605 -1.670 RESID 8 (A): CA 52.893 52.893 53.203 -0.310 RESID 8 (A): CB 18.850 18.850 19.298 -0.448 RESID 8 (A): H 8.235 8.235 8.665 -0.430 RESID 9 (N): N 116.133 116.133 117.378 -1.245 RESID 9 (N): HA 4.690 4.690 4.743 -0.053 RESID 9 (N): C 177.718 177.718 176.254 1.464 RESID 9 (N): CA 53.800 53.800 53.780 0.020 RESID 9 (N): CB 38.770 38.770 40.176 -1.406 RESID 9 (N): H 8.417 8.417 8.186 0.231 RESID 10 (V): N 119.557 119.557 122.997 -3.440 RESID 10 (V): HA 4.177 4.177 4.053 0.124 RESID 10 (V): C 174.930 174.930 175.759 -0.829 RESID 10 (V): CA 61.880 61.880 63.379 -1.499 RESID 10 (V): CB 32.660 32.660 32.611 0.049 RESID 10 (V): H 7.859 7.859 8.495 -0.636 RESID 11 (I): N 126.561 126.561 128.189 -1.628 RESID 11 (I): HA 4.040 4.040 4.196 -0.156 RESID 11 (I): C 175.935 175.935 175.571 0.364 RESID 11 (I): CA 59.500 59.500 60.118 -0.619 RESID 11 (I): CB 37.700 37.700 39.499 -1.799 RESID 11 (I): H 8.283 8.283 8.116 0.167 RESID 12 (D): N 128.161 128.161 128.618 -0.457 RESID 12 (D): HA 4.730 4.730 4.748 -0.018 RESID 12 (D): C 174.891 174.891 176.050 -1.159 RESID 12 (D): CA 53.427 53.427 55.008 -1.581 RESID 12 (D): CB 42.220 42.220 41.577 0.644 RESID 12 (D): H 8.477 8.477 8.442 0.035 RESID 13 (D): N 127.435 127.435 125.907 1.528 RESID 13 (D): HA 4.316 4.316 4.251 0.065 RESID 13 (D): C 175.369 175.369 177.517 -2.148 RESID 13 (D): CA 57.600 57.600 57.782 -0.182 RESID 13 (D): CB 41.160 41.160 41.228 -0.068 RESID 13 (D): H 8.698 8.698 8.750 -0.052 RESID 14 (E): N 119.796 119.796 119.890 -0.094 RESID 14 (E): HA 4.035 4.035 3.930 0.105 RESID 14 (E): C 178.588 178.588 177.913 0.675 RESID 14 (E): CA 59.500 59.500 59.588 -0.088 RESID 14 (E): CB 28.900 28.900 29.165 -0.265 RESID 14 (E): H 8.205 8.205 8.916 -0.711 RESID 15 (A): N 124.156 124.156 122.515 1.641 RESID 15 (A): HA 4.176 4.176 4.030 0.146 RESID 15 (A): C 179.502 179.502 179.442 0.060 RESID 15 (A): CA 55.000 55.000 54.624 0.376 RESID 15 (A): CB 18.900 18.900 18.104 0.796 RESID 15 (A): H 8.473 8.473 7.917 0.556 RESID 16 (V): N 117.585 117.585 119.462 -1.877 RESID 16 (V): HA 3.534 3.534 3.629 -0.095 RESID 16 (V): C 179.545 179.545 177.904 1.641 RESID 16 (V): CA 68.000 68.000 67.724 0.276 RESID 16 (V): CB 31.600 31.600 31.231 0.369 RESID 16 (V): H 8.181 8.181 8.653 -0.472 RESID 17 (K): N 119.377 119.377 119.821 -0.444 RESID 17 (K): HA 3.956 3.956 3.968 -0.012 RESID 17 (K): C 178.197 178.197 178.905 -0.708 RESID 17 (K): CA 60.020 60.020 59.635 0.385 RESID 17 (K): CB 32.130 32.130 32.079 0.051 RESID 17 (K): H 8.001 8.001 8.230 -0.229 RESID 18 (E): N 120.395 120.395 119.401 0.994 RESID 18 (E): HA 4.140 4.140 4.094 0.046 RESID 18 (E): C 178.849 178.849 179.170 -0.321 RESID 18 (E): CA 59.800 59.800 59.312 0.488 RESID 18 (E): CB 29.493 29.493 29.387 0.106 RESID 18 (E): H 7.943 7.943 8.206 -0.263 RESID 19 (V): N 121.088 121.088 120.421 0.667 RESID 19 (V): HA 3.650 3.650 3.762 -0.112 RESID 19 (V): C 179.415 179.415 178.202 1.213 RESID 19 (V): CA 67.980 67.980 67.135 0.845 RESID 19 (V): CB 31.600 31.600 31.286 0.314 RESID 19 (V): H 8.335 8.335 8.718 -0.383 RESID 20 (C): N 117.290 117.290 119.830 -2.540 RESID 20 (C): HA 4.680 4.680 4.274 0.406 RESID 20 (C): C 178.110 178.110 176.431 1.679 RESID 20 (C): CA 63.200 63.200 62.680 0.520 RESID 20 (C): CB 26.800 26.800 27.114 -0.314 RESID 20 (C): H 8.434 8.434 8.321 0.113 RESID 21 (E): N 118.195 118.195 119.374 -1.179 RESID 21 (E): HA 4.139 4.139 4.128 0.011 RESID 21 (E): C 178.153 178.153 178.682 -0.529 RESID 21 (E): CA 59.750 59.750 58.850 0.900 RESID 21 (E): CB 29.500 29.500 29.588 -0.088 RESID 21 (E): H 7.972 7.972 7.921 0.051 RESID 22 (K): N 119.095 119.095 117.936 1.159 RESID 22 (K): HA 4.005 4.005 4.166 -0.161 RESID 22 (K): C 179.371 179.371 178.490 0.881 RESID 22 (K): CA 58.700 58.700 58.607 0.093 RESID 22 (K): CB 32.920 32.920 32.854 0.066 RESID 22 (K): H 8.071 8.071 8.195 -0.124 RESID 23 (F): N 114.252 114.252 117.046 -2.794 RESID 23 (F): HA 4.430 4.430 4.487 -0.057 RESID 23 (F): C 178.197 178.197 174.697 3.500 RESID 23 (F): CA 58.430 58.430 58.146 0.284 RESID 23 (F): CB 38.770 38.770 40.035 -1.265 RESID 23 (F): H 8.491 8.491 8.161 0.330 RESID 24 (E): N 119.819 119.819 115.666 4.153 RESID 24 (E): HA 4.070 4.070 4.074 -0.004 RESID 24 (E): C 177.457 177.457 175.710 1.747 RESID 24 (E): CA 56.830 56.830 57.237 -0.407 RESID 24 (E): CB 26.800 26.800 27.144 -0.344 RESID 24 (E): H 7.867 7.867 8.054 -0.187 RESID 25 (C): N 114.633 114.633 117.487 -2.854 RESID 25 (C): HA 5.387 5.387 4.870 0.517 RESID 25 (C): C 174.760 174.760 174.600 0.160 RESID 25 (C): CA 54.761 54.761 57.406 -2.645 RESID 25 (C): CB 31.600 31.600 29.978 1.622 RESID 25 (C): H 8.156 8.156 7.910 0.246 RESID 26 (T): N 109.312 109.312 112.985 -3.673 RESID 26 (T): HA 4.770 4.770 4.663 0.107 RESID 26 (T): C 173.499 173.499 175.447 -1.948 RESID 26 (T): CA 60.723 60.723 61.169 -0.446 RESID 26 (T): CB 72.000 72.000 70.826 1.174 RESID 26 (T): H 8.460 8.460 8.231 0.229 RESID 27 (E): N 122.233 122.233 123.815 -1.582 RESID 27 (E): HA 3.510 3.510 3.908 -0.398 RESID 27 (E): C 176.544 176.544 178.296 -1.752 RESID 27 (E): CA 60.550 60.550 60.391 0.159 RESID 27 (E): CB 28.950 28.950 29.502 -0.552 RESID 27 (E): H 9.327 9.327 9.080 0.247 RESID 28 (S): N 112.925 112.925 113.919 -0.994 RESID 28 (S): HA 4.062 4.062 4.216 -0.154 RESID 28 (S): C 178.545 178.545 176.391 2.154 RESID 28 (S): CA 61.350 61.350 60.905 0.445 RESID 28 (S): CB 62.400 62.400 62.482 -0.082 RESID 28 (S): H 8.320 8.320 8.399 -0.079 RESID 29 (E): N 121.736 121.736 122.549 -0.813 RESID 29 (E): HA 3.990 3.990 4.208 -0.218 RESID 29 (E): C 176.674 176.674 178.843 -2.169 RESID 29 (E): CA 59.750 59.750 58.625 1.125 RESID 29 (E): CB 29.470 29.470 29.621 -0.151 RESID 29 (E): H 7.512 7.512 7.649 -0.137 RESID 30 (V): N 119.480 119.480 120.767 -1.287 RESID 30 (V): HA 3.377 3.377 3.531 -0.154 RESID 30 (V): C 179.241 179.241 178.180 1.061 RESID 30 (V): CA 66.660 66.660 66.628 0.032 RESID 30 (V): CB 31.070 31.070 31.809 -0.739 RESID 30 (V): H 7.492 7.492 8.390 -0.898 RESID 31 (M): N 117.220 117.220 117.359 -0.139 RESID 31 (M): HA 3.870 3.870 3.924 -0.054 RESID 31 (M): C 177.936 177.936 178.164 -0.228 RESID 31 (M): CA 57.630 57.630 59.019 -1.389 RESID 31 (M): CB 30.270 30.270 32.200 -1.930 RESID 31 (M): H 8.302 8.302 8.415 -0.113 RESID 32 (N): N 116.672 116.672 118.714 -2.042 RESID 32 (N): HA 4.390 4.390 4.399 -0.009 RESID 32 (N): C 176.065 176.065 177.527 -1.462 RESID 32 (N): CA 56.030 56.030 56.787 -0.757 RESID 32 (N): CB 37.710 37.710 38.421 -0.711 RESID 32 (N): H 8.313 8.313 8.016 0.297 RESID 33 (S): N 117.471 117.471 115.283 2.188 RESID 33 (S): HA 4.150 4.150 4.256 -0.106 RESID 33 (S): C 178.806 178.806 175.802 3.004 RESID 33 (S): CA 62.950 62.950 61.157 1.792 RESID 33 (S): CB 62.600 62.600 63.285 -0.685 RESID 33 (S): H 7.851 7.851 7.657 0.194 RESID 34 (L): N 122.839 122.839 121.154 1.685 RESID 34 (L): HA 3.879 3.879 4.131 -0.252 RESID 34 (L): C 177.892 177.892 178.630 -0.738 RESID 34 (L): CA 57.630 57.630 56.700 0.930 RESID 34 (L): CB 40.800 40.800 41.900 -1.100 RESID 34 (L): H 8.128 8.128 7.356 0.772 RESID 35 (Y): N 116.666 116.666 120.324 -3.658 RESID 35 (Y): HA 4.610 4.610 4.206 0.404 RESID 35 (Y): C 179.067 179.067 177.473 1.594 RESID 35 (Y): CA 57.890 57.890 60.432 -2.542 RESID 35 (Y): CB 37.710 37.710 39.469 -1.759 RESID 35 (Y): H 7.924 7.924 8.146 -0.222 RESID 36 (S): N 114.801 114.801 113.407 1.394 RESID 36 (S): HA 4.080 4.080 4.186 -0.106 RESID 36 (S): C 177.283 177.283 175.831 1.452 RESID 36 (S): CA 60.519 60.519 59.314 1.205 RESID 36 (S): CB 64.240 64.240 64.334 -0.094 RESID 36 (S): H 7.715 7.715 8.408 -0.693 RESID 37 (G): N 109.803 109.803 110.556 -0.753 RESID 37 (G): C 175.978 175.978 173.842 2.136 RESID 37 (G): CA 45.678 45.678 44.870 0.808 RESID 37 (G): H 8.017 8.017 7.663 0.354 RESID 38 (D): N 120.613 120.613 121.889 -1.276 RESID 38 (D): HA 5.025 5.025 5.008 0.017 RESID 38 (D): C 173.368 173.368 175.888 -2.520 RESID 38 (D): CA 50.720 50.720 50.681 0.039 RESID 38 (D): CB 41.420 41.420 41.626 -0.206 RESID 38 (D): H 8.006 8.006 7.864 0.142 RESID 39 (P): HA 4.340 4.340 4.488 -0.148 RESID 39 (P): CA 63.750 63.750 63.788 -0.038 RESID 39 (P): CB 32.130 32.130 32.233 -0.103 RESID 40 (Q): N 115.056 115.056 116.734 -1.678 RESID 40 (Q): HA 4.280 4.280 4.217 0.063 RESID 40 (Q): C 177.066 177.066 176.095 0.971 RESID 40 (Q): CA 54.710 54.710 55.889 -1.179 RESID 40 (Q): CB 28.680 28.680 28.954 -0.274 RESID 40 (Q): H 8.237 8.237 8.080 0.157 RESID 41 (D): N 122.839 122.839 121.348 1.491 RESID 41 (D): HA 4.313 4.313 4.529 -0.216 RESID 41 (D): C 175.804 175.804 177.685 -1.881 RESID 41 (D): CA 55.240 55.240 54.193 1.048 RESID 41 (D): CB 42.220 42.220 42.423 -0.203 RESID 41 (D): H 7.211 7.211 7.450 -0.239 RESID 42 (Q): N 124.547 124.547 123.469 1.078 RESID 42 (Q): HA 3.860 3.860 4.042 -0.182 RESID 42 (Q): C 177.196 177.196 177.757 -0.561 RESID 42 (Q): CA 59.220 59.220 59.276 -0.056 RESID 42 (Q): CB 28.400 28.400 29.045 -0.645 RESID 42 (Q): H 8.719 8.719 8.834 -0.115 RESID 43 (L): N 118.960 118.960 118.830 0.130 RESID 43 (L): HA 3.685 3.685 3.862 -0.177 RESID 43 (L): C 178.066 178.066 178.334 -0.268 RESID 43 (L): CA 57.360 57.360 56.935 0.424 RESID 43 (L): CB 40.390 40.390 41.494 -1.104 RESID 43 (L): H 8.206 8.206 8.099 0.107 RESID 44 (A): N 121.666 121.666 122.576 -0.910 RESID 44 (A): HA 3.879 3.879 4.154 -0.275 RESID 44 (A): C 178.327 178.327 180.026 -1.699 RESID 44 (A): CA 54.710 54.710 54.831 -0.121 RESID 44 (A): CB 18.580 18.580 18.358 0.222 RESID 44 (A): H 7.402 7.402 7.590 -0.188 RESID 45 (V): N 118.589 118.589 120.802 -2.213 RESID 45 (V): HA 3.660 3.660 3.576 0.084 RESID 45 (V): C 179.893 179.893 177.726 2.167 RESID 45 (V): CA 66.400 66.400 66.804 -0.404 RESID 45 (V): CB 32.131 32.131 31.627 0.504 RESID 45 (V): H 8.449 8.449 8.598 -0.149 RESID 46 (A): N 121.006 121.006 122.081 -1.075 RESID 46 (A): HA 4.130 4.130 3.784 0.346 RESID 46 (A): C 179.110 179.110 179.061 0.049 RESID 46 (A): CA 54.970 54.970 55.042 -0.072 RESID 46 (A): CB 19.110 19.110 17.262 1.849 RESID 46 (A): H 7.654 7.654 7.945 -0.291 RESID 47 (Y): N 119.140 119.140 120.019 -0.879 RESID 47 (Y): HA 3.750 3.750 3.954 -0.204 RESID 47 (Y): C 179.328 179.328 177.662 1.666 RESID 47 (Y): CA 61.880 61.880 62.292 -0.412 RESID 47 (Y): CB 38.500 38.500 38.324 0.176 RESID 47 (Y): H 8.077 8.077 8.092 -0.015 RESID 48 (H): N 116.422 116.422 118.159 -1.737 RESID 48 (H): HA 4.100 4.100 4.125 -0.025 RESID 48 (H): C 178.023 178.023 177.729 0.294 RESID 48 (H): CA 60.020 60.020 60.951 -0.931 RESID 48 (H): CB 28.940 28.940 29.567 -0.627 RESID 48 (H): H 8.326 8.326 8.491 -0.165 RESID 49 (L): N 120.974 120.974 120.376 0.598 RESID 49 (L): HA 4.155 4.155 4.043 0.112 RESID 49 (L): C 177.417 177.417 178.982 -1.565 RESID 49 (L): CA 57.890 57.890 58.344 -0.454 RESID 49 (L): CB 41.960 41.960 41.478 0.482 RESID 49 (L): H 8.237 8.237 8.456 -0.219 RESID 50 (I): N 119.715 119.715 119.866 -0.151 RESID 50 (I): HA 3.620 3.620 3.678 -0.058 RESID 50 (I): C 179.502 179.502 177.981 1.521 RESID 50 (I): CA 65.060 65.060 65.391 -0.331 RESID 50 (I): CB 37.970 37.970 37.876 0.094 RESID 50 (I): H 7.543 7.543 8.410 -0.867 RESID 51 (I): N 117.995 117.995 121.482 -3.487 RESID 51 (I): HA 3.540 3.540 3.411 0.129 RESID 51 (I): C 179.197 179.197 177.915 1.282 RESID 51 (I): CA 63.740 63.740 64.771 -1.031 RESID 51 (I): CB 36.650 36.650 36.376 0.274 RESID 51 (I): H 7.475 7.475 8.344 -0.869 RESID 52 (D): N 121.642 121.642 119.782 1.860 RESID 52 (D): HA 4.440 4.440 4.243 0.197 RESID 52 (D): C 179.197 179.197 178.384 0.813 RESID 52 (D): CA 57.100 57.100 57.795 -0.695 RESID 52 (D): CB 40.300 40.300 40.972 -0.672 RESID 52 (D): H 8.559 8.559 8.111 0.448 RESID 53 (N): N 117.131 117.131 118.355 -1.224 RESID 53 (N): HA 4.610 4.610 4.362 0.248 RESID 53 (N): C 178.545 178.545 177.836 0.709 RESID 53 (N): CA 54.700 54.700 56.171 -1.471 RESID 53 (N): CB 38.700 38.700 38.833 -0.133 RESID 53 (N): H 8.106 8.106 8.089 0.017 RESID 54 (R): N 119.929 119.929 119.969 -0.040 RESID 54 (R): HA 4.120 4.120 3.997 0.123 RESID 54 (R): C 176.892 176.892 178.238 -1.346 RESID 54 (R): CA 58.160 58.160 58.590 -0.430 RESID 54 (R): CB 30.270 30.270 30.074 0.196 RESID 54 (R): H 7.797 7.797 8.230 -0.433 RESID 55 (R): N 119.227 119.227 117.725 1.502 RESID 55 (R): HA 4.174 4.174 4.170 0.004 RESID 55 (R): C 175.108 175.108 177.708 -2.600 RESID 55 (R): CA 61.880 61.880 58.666 3.214 RESID 55 (R): CB 32.660 32.660 31.158 1.502 RESID 55 (R): H 7.857 7.857 8.031 -0.174 RESID 56 (I): N 116.676 116.676 117.489 -0.813 RESID 56 (I): HA 4.010 4.010 4.164 -0.154 RESID 56 (I): C 176.065 176.065 176.896 -0.831 RESID 56 (I): CA 62.140 62.140 62.586 -0.446 RESID 56 (I): CB 38.240 38.240 39.398 -1.158 RESID 56 (I): H 8.317 8.317 8.464 -0.147 RESID 57 (M): N 122.058 122.058 118.448 3.610 RESID 57 (M): HA 4.420 4.420 4.618 -0.198 RESID 57 (M): C 177.283 177.283 175.035 2.248 RESID 57 (M): CA 56.030 56.030 53.724 2.306 RESID 57 (M): CB 32.515 32.515 31.254 1.261 RESID 57 (M): H 8.177 8.177 7.527 0.650 RESID 58 (N): N 118.892 118.892 118.485 0.407 RESID 58 (N): HA 4.690 4.690 4.685 0.005 RESID 58 (N): C 176.500 176.500 176.301 0.199 RESID 58 (N): CA 53.653 53.653 53.943 -0.290 RESID 58 (N): CB 38.770 38.770 39.012 -0.242 RESID 58 (N): H 8.238 8.238 7.675 0.563 RESID 59 (Q): N 120.456 120.456 125.583 -5.127 RESID 59 (Q): HA 4.310 4.310 4.243 0.067 RESID 59 (Q): C 175.326 175.326 175.867 -0.541 RESID 59 (Q): CA 56.030 56.030 57.371 -1.341 RESID 59 (Q): CB 28.800 28.800 29.542 -0.742 RESID 59 (Q): H 8.196 8.196 8.772 -0.576 RESID 60 (A): N 125.116 125.116 119.943 5.173 RESID 60 (A): HA 4.382 4.382 4.429 -0.047 RESID 60 (A): CA 52.300 52.300 52.049 0.251 RESID 60 (A): CB 19.110 19.110 20.536 -1.426 RESID 60 (A): H 8.293 8.293 7.668 0.625 RESID 61 (S): N 115.686 115.686 115.456 0.230 RESID 61 (S): HA 4.470 4.470 4.730 -0.260 RESID 61 (S): C 175.674 175.674 172.528 3.146 RESID 61 (S): CA 58.160 58.160 57.955 0.205 RESID 61 (S): CB 63.740 63.740 64.929 -1.189 RESID 61 (S): H 8.290 8.290 8.188 0.102 N HA C CA CB H RESID 3 (H): -0.326 0.052 0.708 0.431 0.734 -0.146 RESID 4 (M): 2.902 0.090 -1.448 0.543 0.382 0.714 RESID 5 (S): 0.719 0.060 3.585 -1.026 0.631 0.074 RESID 6 (Y): 2.093 -0.320 -0.535 1.911 -0.352 1.036 RESID 7 (D): 2.221 -0.064 -1.439 -0.233 -0.653 -0.463 RESID 8 (A): -3.438 -0.105 -1.670 -0.310 -0.448 -0.430 RESID 9 (N): -1.245 -0.053 1.464 0.020 -1.406 0.231 RESID 10 (V): -3.440 0.124 -0.829 -1.499 0.049 -0.636 RESID 11 (I): -1.628 -0.156 0.364 -0.619 -1.799 0.167 RESID 12 (D): -0.457 -0.018 -1.159 -1.581 0.644 0.035 RESID 13 (D): 1.528 0.065 -2.148 -0.182 -0.068 -0.052 RESID 14 (E): -0.094 0.105 0.675 -0.088 -0.265 -0.711 RESID 15 (A): 1.641 0.146 0.060 0.376 0.796 0.556 RESID 16 (V): -1.877 -0.095 1.641 0.276 0.369 -0.472 RESID 17 (K): -0.444 -0.012 -0.708 0.385 0.051 -0.229 RESID 18 (E): 0.994 0.046 -0.321 0.488 0.106 -0.263 RESID 19 (V): 0.667 -0.112 1.213 0.845 0.314 -0.383 RESID 20 (C): -2.540 0.406 1.679 0.520 -0.314 0.113 RESID 21 (E): -1.179 0.011 -0.529 0.900 -0.088 0.051 RESID 22 (K): 1.159 -0.161 0.881 0.093 0.066 -0.124 RESID 23 (F): -2.794 -0.057 3.500 0.284 -1.265 0.330 RESID 24 (E): 4.153 -0.004 1.747 -0.407 -0.344 -0.187 RESID 25 (C): -2.854 0.517 0.160 -2.645 1.622 0.246 RESID 26 (T): -3.673 0.107 -1.948 -0.446 1.174 0.229 RESID 27 (E): -1.582 -0.398 -1.752 0.159 -0.552 0.247 RESID 28 (S): -0.994 -0.154 2.154 0.445 -0.082 -0.079 RESID 29 (E): -0.813 -0.218 -2.169 1.125 -0.151 -0.137 RESID 30 (V): -1.287 -0.154 1.061 0.032 -0.739 -0.898 RESID 31 (M): -0.139 -0.054 -0.228 -1.389 -1.930 -0.113 RESID 32 (N): -2.042 -0.009 -1.462 -0.757 -0.711 0.297 RESID 33 (S): 2.188 -0.106 3.004 1.792 -0.685 0.194 RESID 34 (L): 1.685 -0.252 -0.738 0.930 -1.100 0.772 RESID 35 (Y): -3.658 0.404 1.594 -2.542 -1.759 -0.222 RESID 36 (S): 1.394 -0.106 1.452 1.205 -0.094 -0.693 RESID 37 (G): -0.753 ----- 2.136 0.808 ----- 0.354 RESID 38 (D): -1.276 0.017 -2.520 0.039 -0.206 0.142 RESID 39 (P): ----- -0.148 ----- -0.038 -0.103 ----- RESID 40 (Q): -1.678 0.063 0.971 -1.179 -0.274 0.157 RESID 41 (D): 1.491 -0.216 -1.881 1.048 -0.203 -0.239 RESID 42 (Q): 1.078 -0.182 -0.561 -0.056 -0.645 -0.115 RESID 43 (L): 0.130 -0.177 -0.268 0.424 -1.104 0.107 RESID 44 (A): -0.910 -0.275 -1.699 -0.121 0.222 -0.188 RESID 45 (V): -2.213 0.084 2.167 -0.404 0.504 -0.149 RESID 46 (A): -1.075 0.346 0.049 -0.072 1.849 -0.291 RESID 47 (Y): -0.879 -0.204 1.666 -0.412 0.176 -0.015 RESID 48 (H): -1.737 -0.025 0.294 -0.931 -0.627 -0.165 RESID 49 (L): 0.598 0.112 -1.565 -0.454 0.482 -0.219 RESID 50 (I): -0.151 -0.058 1.521 -0.331 0.094 -0.867 RESID 51 (I): -3.487 0.129 1.282 -1.031 0.274 -0.869 RESID 52 (D): 1.860 0.197 0.813 -0.695 -0.672 0.448 RESID 53 (N): -1.224 0.248 0.709 -1.471 -0.133 0.017 RESID 54 (R): -0.040 0.123 -1.346 -0.430 0.196 -0.433 RESID 55 (R): 1.502 0.004 -2.600 3.214 1.502 -0.174 RESID 56 (I): -0.813 -0.154 -0.831 -0.446 -1.158 -0.147 RESID 57 (M): 3.610 -0.198 2.248 2.306 1.261 0.650 RESID 58 (N): 0.407 0.005 0.199 -0.290 -0.242 0.563 RESID 59 (Q): -5.127 0.067 -0.541 -1.341 -0.742 -0.576 RESID 60 (A): 5.173 -0.047 ----- 0.251 -1.426 0.625 RESID 61 (S): 0.230 -0.260 3.146 0.205 -1.189 0.102 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 58 Average Difference: 0.318 +/- 2.075 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 61 Average Difference: 0.006 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.601 ppm Count: 57 Average Difference: -0.197 +/- 1.603 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 60 Average Difference: 0.045 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 59 Average Difference: 0.178 +/- 0.815 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 58 Average Difference: 0.038 +/- 0.420 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.621 -0.191 RESID 2 (P): CA 62.947 62.947 61.893 1.054 RESID 2 (P): CB 32.130 32.130 33.215 -1.085 RESID 3 (H): N 119.985 119.985 119.889 0.096 RESID 3 (H): HA 4.606 4.606 4.199 0.407 RESID 3 (H): C 176.587 176.587 175.197 1.390 RESID 3 (H): CA 56.185 56.185 57.292 -1.107 RESID 3 (H): CB 30.471 30.471 30.064 0.407 RESID 3 (H): H 8.526 8.526 8.815 -0.289 RESID 4 (M): N 122.338 122.338 115.817 6.521 RESID 4 (M): HA 4.448 4.448 4.129 0.319 RESID 4 (M): C 175.108 175.108 177.480 -2.372 RESID 4 (M): CA 55.562 55.562 56.629 -1.067 RESID 4 (M): CB 33.141 33.141 32.659 0.482 RESID 4 (M): H 8.337 8.337 7.899 0.438 RESID 5 (S): N 116.990 116.990 115.932 1.058 RESID 5 (S): HA 4.400 4.400 4.575 -0.175 RESID 5 (S): C 177.979 177.979 173.930 4.049 RESID 5 (S): CA 58.039 58.039 57.827 0.212 RESID 5 (S): CB 63.797 63.797 61.771 2.026 RESID 5 (S): H 8.330 8.330 7.383 0.947 RESID 6 (Y): N 122.027 122.027 122.463 -0.436 RESID 6 (Y): HA 4.510 4.510 4.309 0.201 RESID 6 (Y): C 174.060 174.060 176.714 -2.654 RESID 6 (Y): CA 57.800 57.800 59.214 -1.414 RESID 6 (Y): CB 38.685 38.685 38.619 0.066 RESID 6 (Y): H 8.201 8.201 7.654 0.547 RESID 7 (D): N 122.439 122.439 120.573 1.866 RESID 7 (D): HA 4.549 4.549 4.401 0.148 RESID 7 (D): C 175.150 175.150 176.907 -1.757 RESID 7 (D): CA 53.640 53.640 56.845 -3.205 RESID 7 (D): CB 41.300 41.300 41.043 0.257 RESID 7 (D): H 8.119 8.119 8.954 -0.835 RESID 8 (A): N 124.655 124.655 119.541 5.114 RESID 8 (A): HA 4.230 4.230 4.282 -0.052 RESID 8 (A): C 175.935 175.935 178.302 -2.367 RESID 8 (A): CA 52.893 52.893 54.124 -1.231 RESID 8 (A): CB 18.850 18.850 18.958 -0.108 RESID 8 (A): H 8.235 8.235 7.971 0.264 RESID 9 (N): N 116.133 116.133 116.836 -0.703 RESID 9 (N): HA 4.690 4.690 4.898 -0.208 RESID 9 (N): C 177.718 177.718 176.020 1.698 RESID 9 (N): CA 53.800 53.800 54.398 -0.598 RESID 9 (N): CB 38.770 38.770 39.964 -1.194 RESID 9 (N): H 8.417 8.417 7.619 0.798 RESID 10 (V): N 119.557 119.557 121.412 -1.855 RESID 10 (V): HA 4.177 4.177 4.099 0.078 RESID 10 (V): C 174.930 174.930 174.696 0.234 RESID 10 (V): CA 61.880 61.880 63.924 -2.044 RESID 10 (V): CB 32.660 32.660 32.277 0.383 RESID 10 (V): H 7.859 7.859 8.044 -0.185 RESID 11 (I): N 126.561 126.561 127.477 -0.916 RESID 11 (I): HA 4.040 4.040 4.511 -0.471 RESID 11 (I): C 175.935 175.935 174.712 1.223 RESID 11 (I): CA 59.500 59.500 59.530 -0.030 RESID 11 (I): CB 37.700 37.700 41.570 -3.870 RESID 11 (I): H 8.283 8.283 8.166 0.117 RESID 12 (D): N 128.161 128.161 128.298 -0.137 RESID 12 (D): HA 4.730 4.730 4.894 -0.164 RESID 12 (D): C 174.891 174.891 175.779 -0.888 RESID 12 (D): CA 53.427 53.427 54.555 -1.128 RESID 12 (D): CB 42.220 42.220 41.584 0.636 RESID 12 (D): H 8.477 8.477 8.592 -0.115 RESID 13 (D): N 127.435 127.435 126.193 1.242 RESID 13 (D): HA 4.316 4.316 4.262 0.054 RESID 13 (D): C 175.369 175.369 177.347 -1.978 RESID 13 (D): CA 57.600 57.600 57.721 -0.121 RESID 13 (D): CB 41.160 41.160 41.342 -0.182 RESID 13 (D): H 8.698 8.698 8.857 -0.159 RESID 14 (E): N 119.796 119.796 119.832 -0.036 RESID 14 (E): HA 4.035 4.035 4.067 -0.032 RESID 14 (E): C 178.588 178.588 177.900 0.688 RESID 14 (E): CA 59.500 59.500 59.426 0.074 RESID 14 (E): CB 28.900 28.900 29.460 -0.561 RESID 14 (E): H 8.205 8.205 8.589 -0.384 RESID 15 (A): N 124.156 124.156 122.528 1.628 RESID 15 (A): HA 4.176 4.176 4.117 0.059 RESID 15 (A): C 179.502 179.502 179.843 -0.341 RESID 15 (A): CA 55.000 55.000 54.938 0.062 RESID 15 (A): CB 18.900 18.900 18.044 0.856 RESID 15 (A): H 8.473 8.473 7.408 1.065 RESID 16 (V): N 117.585 117.585 119.161 -1.576 RESID 16 (V): HA 3.534 3.534 3.590 -0.056 RESID 16 (V): C 179.545 179.545 177.971 1.574 RESID 16 (V): CA 68.000 68.000 67.704 0.296 RESID 16 (V): CB 31.600 31.600 31.341 0.259 RESID 16 (V): H 8.181 8.181 8.618 -0.437 RESID 17 (K): N 119.377 119.377 120.123 -0.746 RESID 17 (K): HA 3.956 3.956 3.999 -0.043 RESID 17 (K): C 178.197 178.197 179.022 -0.825 RESID 17 (K): CA 60.020 60.020 59.402 0.618 RESID 17 (K): CB 32.130 32.130 32.389 -0.259 RESID 17 (K): H 8.001 8.001 8.038 -0.037 RESID 18 (E): N 120.395 120.395 119.470 0.925 RESID 18 (E): HA 4.140 4.140 4.070 0.070 RESID 18 (E): C 178.849 178.849 178.916 -0.067 RESID 18 (E): CA 59.800 59.800 59.358 0.442 RESID 18 (E): CB 29.493 29.493 29.925 -0.432 RESID 18 (E): H 7.943 7.943 8.116 -0.173 RESID 19 (V): N 121.088 121.088 120.628 0.460 RESID 19 (V): HA 3.650 3.650 3.711 -0.061 RESID 19 (V): C 179.415 179.415 177.392 2.023 RESID 19 (V): CA 67.980 67.980 65.973 2.007 RESID 19 (V): CB 31.600 31.600 31.799 -0.199 RESID 19 (V): H 8.335 8.335 8.630 -0.295 RESID 20 (C): N 117.290 117.290 117.881 -0.591 RESID 20 (C): HA 4.680 4.680 4.080 0.600 RESID 20 (C): C 178.110 178.110 176.198 1.912 RESID 20 (C): CA 63.200 63.200 62.692 0.508 RESID 20 (C): CB 26.800 26.800 27.184 -0.384 RESID 20 (C): H 8.434 8.434 7.693 0.741 RESID 21 (E): N 118.195 118.195 118.505 -0.310 RESID 21 (E): HA 4.139 4.139 4.231 -0.092 RESID 21 (E): C 178.153 178.153 179.198 -1.045 RESID 21 (E): CA 59.750 59.750 58.361 1.389 RESID 21 (E): CB 29.500 29.500 29.673 -0.173 RESID 21 (E): H 7.972 7.972 7.899 0.073 RESID 22 (K): N 119.095 119.095 119.945 -0.850 RESID 22 (K): HA 4.005 4.005 4.138 -0.133 RESID 22 (K): C 179.371 179.371 178.200 1.171 RESID 22 (K): CA 58.700 58.700 58.909 -0.209 RESID 22 (K): CB 32.920 32.920 32.674 0.246 RESID 22 (K): H 8.071 8.071 8.400 -0.329 RESID 23 (F): N 114.252 114.252 117.178 -2.926 RESID 23 (F): HA 4.430 4.430 4.547 -0.117 RESID 23 (F): C 178.197 178.197 174.660 3.537 RESID 23 (F): CA 58.430 58.430 57.687 0.743 RESID 23 (F): CB 38.770 38.770 39.925 -1.155 RESID 23 (F): H 8.491 8.491 8.044 0.447 RESID 24 (E): N 119.819 119.819 116.140 3.679 RESID 24 (E): HA 4.070 4.070 4.008 0.062 RESID 24 (E): C 177.457 177.457 175.853 1.604 RESID 24 (E): CA 56.830 56.830 57.248 -0.418 RESID 24 (E): CB 26.800 26.800 27.008 -0.208 RESID 24 (E): H 7.867 7.867 8.236 -0.369 RESID 25 (C): N 114.633 114.633 116.531 -1.898 RESID 25 (C): HA 5.387 5.387 4.874 0.513 RESID 25 (C): C 174.760 174.760 174.320 0.440 RESID 25 (C): CA 54.761 54.761 56.661 -1.900 RESID 25 (C): CB 31.600 31.600 30.247 1.353 RESID 25 (C): H 8.156 8.156 7.647 0.509 RESID 26 (T): N 109.312 109.312 111.319 -2.007 RESID 26 (T): HA 4.770 4.770 4.641 0.129 RESID 26 (T): C 173.499 173.499 174.913 -1.414 RESID 26 (T): CA 60.723 60.723 61.215 -0.492 RESID 26 (T): CB 72.000 72.000 72.055 -0.055 RESID 26 (T): H 8.460 8.460 7.873 0.587 RESID 27 (E): N 122.233 122.233 124.134 -1.901 RESID 27 (E): HA 3.510 3.510 3.895 -0.385 RESID 27 (E): C 176.544 176.544 178.126 -1.582 RESID 27 (E): CA 60.550 60.550 60.566 -0.016 RESID 27 (E): CB 28.950 28.950 29.373 -0.423 RESID 27 (E): H 9.327 9.327 9.050 0.277 RESID 28 (S): N 112.925 112.925 114.539 -1.614 RESID 28 (S): HA 4.062 4.062 4.211 -0.149 RESID 28 (S): C 178.545 178.545 176.423 2.122 RESID 28 (S): CA 61.350 61.350 61.967 -0.617 RESID 28 (S): CB 62.400 62.400 62.644 -0.244 RESID 28 (S): H 8.320 8.320 8.505 -0.185 RESID 29 (E): N 121.736 121.736 121.432 0.304 RESID 29 (E): HA 3.990 3.990 4.259 -0.269 RESID 29 (E): C 176.674 176.674 178.902 -2.228 RESID 29 (E): CA 59.750 59.750 58.537 1.213 RESID 29 (E): CB 29.470 29.470 29.574 -0.104 RESID 29 (E): H 7.512 7.512 7.696 -0.184 RESID 30 (V): N 119.480 119.480 121.843 -2.363 RESID 30 (V): HA 3.377 3.377 3.523 -0.146 RESID 30 (V): C 179.241 179.241 177.945 1.296 RESID 30 (V): CA 66.660 66.660 67.079 -0.419 RESID 30 (V): CB 31.070 31.070 31.608 -0.538 RESID 30 (V): H 7.492 7.492 8.342 -0.850 RESID 31 (M): N 117.220 117.220 117.595 -0.375 RESID 31 (M): HA 3.870 3.870 3.642 0.228 RESID 31 (M): C 177.936 177.936 178.195 -0.259 RESID 31 (M): CA 57.630 57.630 59.195 -1.565 RESID 31 (M): CB 30.270 30.270 32.143 -1.873 RESID 31 (M): H 8.302 8.302 8.422 -0.120 RESID 32 (N): N 116.672 116.672 118.809 -2.137 RESID 32 (N): HA 4.390 4.390 4.442 -0.052 RESID 32 (N): C 176.065 176.065 177.518 -1.453 RESID 32 (N): CA 56.030 56.030 56.296 -0.266 RESID 32 (N): CB 37.710 37.710 38.219 -0.509 RESID 32 (N): H 8.313 8.313 8.165 0.148 RESID 33 (S): N 117.471 117.471 114.558 2.913 RESID 33 (S): HA 4.150 4.150 4.204 -0.054 RESID 33 (S): C 178.806 178.806 175.772 3.034 RESID 33 (S): CA 62.950 62.950 60.805 2.145 RESID 33 (S): CB 62.600 62.600 63.236 -0.636 RESID 33 (S): H 7.851 7.851 8.080 -0.229 RESID 34 (L): N 122.839 122.839 118.689 4.150 RESID 34 (L): HA 3.879 3.879 4.071 -0.192 RESID 34 (L): C 177.892 177.892 177.378 0.514 RESID 34 (L): CA 57.630 57.630 56.285 1.345 RESID 34 (L): CB 40.800 40.800 42.129 -1.329 RESID 34 (L): H 8.128 8.128 7.152 0.976 RESID 35 (Y): N 116.666 116.666 114.635 2.031 RESID 35 (Y): HA 4.610 4.610 4.629 -0.019 RESID 35 (Y): C 179.067 179.067 176.818 2.249 RESID 35 (Y): CA 57.890 57.890 58.641 -0.751 RESID 35 (Y): CB 37.710 37.710 40.020 -2.310 RESID 35 (Y): H 7.924 7.924 7.802 0.122 RESID 36 (S): N 114.801 114.801 112.976 1.825 RESID 36 (S): HA 4.080 4.080 4.607 -0.527 RESID 36 (S): C 177.283 177.283 175.287 1.996 RESID 36 (S): CA 60.519 60.519 58.526 1.993 RESID 36 (S): CB 64.240 64.240 65.467 -1.227 RESID 36 (S): H 7.715 7.715 8.626 -0.911 RESID 37 (G): N 109.803 109.803 111.522 -1.719 RESID 37 (G): C 175.978 175.978 172.694 3.284 RESID 37 (G): CA 45.678 45.678 45.371 0.307 RESID 37 (G): H 8.017 8.017 7.958 0.059 RESID 38 (D): N 120.613 120.613 118.804 1.809 RESID 38 (D): HA 5.025 5.025 5.003 0.022 RESID 38 (D): C 173.368 173.368 174.610 -1.242 RESID 38 (D): CA 50.720 50.720 51.969 -1.250 RESID 38 (D): CB 41.420 41.420 43.015 -1.595 RESID 38 (D): H 8.006 8.006 8.040 -0.034 RESID 39 (P): HA 4.340 4.340 4.337 0.003 RESID 39 (P): CA 63.750 63.750 64.419 -0.669 RESID 39 (P): CB 32.130 32.130 32.150 -0.020 RESID 40 (Q): N 115.056 115.056 114.350 0.706 RESID 40 (Q): HA 4.280 4.280 4.330 -0.050 RESID 40 (Q): C 177.066 177.066 176.484 0.582 RESID 40 (Q): CA 54.710 54.710 55.117 -0.407 RESID 40 (Q): CB 28.680 28.680 28.586 0.094 RESID 40 (Q): H 8.237 8.237 8.280 -0.043 RESID 41 (D): N 122.839 122.839 121.580 1.259 RESID 41 (D): HA 4.313 4.313 4.586 -0.273 RESID 41 (D): C 175.804 175.804 177.441 -1.637 RESID 41 (D): CA 55.240 55.240 54.648 0.593 RESID 41 (D): CB 42.220 42.220 42.928 -0.708 RESID 41 (D): H 7.211 7.211 7.797 -0.586 RESID 42 (Q): N 124.547 124.547 124.721 -0.174 RESID 42 (Q): HA 3.860 3.860 4.021 -0.161 RESID 42 (Q): C 177.196 177.196 177.300 -0.104 RESID 42 (Q): CA 59.220 59.220 58.854 0.366 RESID 42 (Q): CB 28.400 28.400 28.642 -0.242 RESID 42 (Q): H 8.719 8.719 8.708 0.011 RESID 43 (L): N 118.960 118.960 119.651 -0.691 RESID 43 (L): HA 3.685 3.685 4.004 -0.319 RESID 43 (L): C 178.066 178.066 178.826 -0.760 RESID 43 (L): CA 57.360 57.360 56.667 0.693 RESID 43 (L): CB 40.390 40.390 41.422 -1.032 RESID 43 (L): H 8.206 8.206 8.398 -0.192 RESID 44 (A): N 121.666 121.666 122.989 -1.323 RESID 44 (A): HA 3.879 3.879 3.893 -0.014 RESID 44 (A): C 178.327 178.327 179.462 -1.135 RESID 44 (A): CA 54.710 54.710 54.893 -0.183 RESID 44 (A): CB 18.580 18.580 18.031 0.549 RESID 44 (A): H 7.402 7.402 7.579 -0.177 RESID 45 (V): N 118.589 118.589 120.211 -1.622 RESID 45 (V): HA 3.660 3.660 3.682 -0.022 RESID 45 (V): C 179.893 179.893 177.899 1.994 RESID 45 (V): CA 66.400 66.400 67.134 -0.734 RESID 45 (V): CB 32.131 32.131 31.251 0.880 RESID 45 (V): H 8.449 8.449 8.572 -0.123 RESID 46 (A): N 121.006 121.006 122.288 -1.282 RESID 46 (A): HA 4.130 4.130 3.673 0.457 RESID 46 (A): C 179.110 179.110 179.042 0.068 RESID 46 (A): CA 54.970 54.970 54.949 0.021 RESID 46 (A): CB 19.110 19.110 17.053 2.057 RESID 46 (A): H 7.654 7.654 7.866 -0.212 RESID 47 (Y): N 119.140 119.140 119.774 -0.634 RESID 47 (Y): HA 3.750 3.750 3.894 -0.144 RESID 47 (Y): C 179.328 179.328 177.626 1.702 RESID 47 (Y): CA 61.880 61.880 61.610 0.270 RESID 47 (Y): CB 38.500 38.500 38.199 0.301 RESID 47 (Y): H 8.077 8.077 7.658 0.419 RESID 48 (H): N 116.422 116.422 117.161 -0.739 RESID 48 (H): HA 4.100 4.100 4.052 0.048 RESID 48 (H): C 178.023 178.023 177.823 0.200 RESID 48 (H): CA 60.020 60.020 59.735 0.285 RESID 48 (H): CB 28.940 28.940 29.728 -0.788 RESID 48 (H): H 8.326 8.326 8.324 0.002 RESID 49 (L): N 120.974 120.974 120.761 0.213 RESID 49 (L): HA 4.155 4.155 4.055 0.100 RESID 49 (L): C 177.417 177.417 179.056 -1.639 RESID 49 (L): CA 57.890 57.890 58.084 -0.194 RESID 49 (L): CB 41.960 41.960 41.456 0.504 RESID 49 (L): H 8.237 8.237 8.537 -0.300 RESID 50 (I): N 119.715 119.715 119.524 0.191 RESID 50 (I): HA 3.620 3.620 3.559 0.061 RESID 50 (I): C 179.502 179.502 177.688 1.814 RESID 50 (I): CA 65.060 65.060 65.579 -0.519 RESID 50 (I): CB 37.970 37.970 37.766 0.204 RESID 50 (I): H 7.543 7.543 8.373 -0.830 RESID 51 (I): N 117.995 117.995 120.925 -2.930 RESID 51 (I): HA 3.540 3.540 3.504 0.036 RESID 51 (I): C 179.197 179.197 178.046 1.151 RESID 51 (I): CA 63.740 63.740 65.471 -1.731 RESID 51 (I): CB 36.650 36.650 37.433 -0.783 RESID 51 (I): H 7.475 7.475 7.792 -0.317 RESID 52 (D): N 121.642 121.642 120.709 0.933 RESID 52 (D): HA 4.440 4.440 4.278 0.162 RESID 52 (D): C 179.197 179.197 178.028 1.169 RESID 52 (D): CA 57.100 57.100 57.841 -0.741 RESID 52 (D): CB 40.300 40.300 40.895 -0.595 RESID 52 (D): H 8.559 8.559 8.091 0.468 RESID 53 (N): N 117.131 117.131 118.549 -1.418 RESID 53 (N): HA 4.610 4.610 4.319 0.291 RESID 53 (N): C 178.545 178.545 177.353 1.192 RESID 53 (N): CA 54.700 54.700 56.380 -1.680 RESID 53 (N): CB 38.700 38.700 38.870 -0.170 RESID 53 (N): H 8.106 8.106 8.207 -0.101 RESID 54 (R): N 119.929 119.929 119.466 0.463 RESID 54 (R): HA 4.120 4.120 4.025 0.095 RESID 54 (R): C 176.892 176.892 178.697 -1.805 RESID 54 (R): CA 58.160 58.160 59.027 -0.867 RESID 54 (R): CB 30.270 30.270 30.186 0.084 RESID 54 (R): H 7.797 7.797 8.250 -0.453 RESID 55 (R): N 119.227 119.227 117.165 2.062 RESID 55 (R): HA 4.174 4.174 4.158 0.016 RESID 55 (R): C 175.108 175.108 178.189 -3.081 RESID 55 (R): CA 61.880 61.880 58.455 3.425 RESID 55 (R): CB 32.660 32.660 31.065 1.595 RESID 55 (R): H 7.857 7.857 7.672 0.185 RESID 56 (I): N 116.676 116.676 117.986 -1.310 RESID 56 (I): HA 4.010 4.010 4.126 -0.116 RESID 56 (I): C 176.065 176.065 177.999 -1.934 RESID 56 (I): CA 62.140 62.140 62.389 -0.249 RESID 56 (I): CB 38.240 38.240 37.935 0.305 RESID 56 (I): H 8.317 8.317 8.479 -0.162 RESID 57 (M): N 122.058 122.058 117.474 4.584 RESID 57 (M): HA 4.420 4.420 4.191 0.229 RESID 57 (M): C 177.283 177.283 177.449 -0.166 RESID 57 (M): CA 56.030 56.030 58.011 -1.981 RESID 57 (M): CB 32.515 32.515 32.329 0.186 RESID 57 (M): H 8.177 8.177 7.719 0.458 RESID 58 (N): N 118.892 118.892 116.431 2.461 RESID 58 (N): HA 4.690 4.690 4.564 0.126 RESID 58 (N): C 176.500 176.500 175.556 0.944 RESID 58 (N): CA 53.653 53.653 54.341 -0.688 RESID 58 (N): CB 38.770 38.770 39.228 -0.458 RESID 58 (N): H 8.238 8.238 7.754 0.484 RESID 59 (Q): N 120.456 120.456 121.146 -0.690 RESID 59 (Q): HA 4.310 4.310 4.280 0.030 RESID 59 (Q): C 175.326 175.326 175.265 0.061 RESID 59 (Q): CA 56.030 56.030 55.791 0.238 RESID 59 (Q): CB 28.800 28.800 29.661 -0.861 RESID 59 (Q): H 8.196 8.196 7.414 0.782 RESID 60 (A): N 125.116 125.116 127.565 -2.449 RESID 60 (A): HA 4.382 4.382 4.367 0.015 RESID 60 (A): CA 52.300 52.300 51.984 0.316 RESID 60 (A): CB 19.110 19.110 19.299 -0.189 RESID 60 (A): H 8.293 8.293 8.319 -0.026 RESID 61 (S): N 115.686 115.686 114.403 1.283 RESID 61 (S): HA 4.470 4.470 4.448 0.022 RESID 61 (S): C 175.674 175.674 174.485 1.189 RESID 61 (S): CA 58.160 58.160 58.992 -0.832 RESID 61 (S): CB 63.740 63.740 63.454 0.286 RESID 61 (S): H 8.290 8.290 8.701 -0.411 N HA C CA CB H RESID 3 (H): 0.096 0.407 1.390 -1.107 0.407 -0.289 RESID 4 (M): 6.521 0.319 -2.372 -1.067 0.482 0.438 RESID 5 (S): 1.058 -0.175 4.049 0.212 2.026 0.947 RESID 6 (Y): -0.436 0.201 -2.654 -1.414 0.066 0.547 RESID 7 (D): 1.866 0.148 -1.757 -3.205 0.257 -0.835 RESID 8 (A): 5.114 -0.052 -2.367 -1.231 -0.108 0.264 RESID 9 (N): -0.703 -0.208 1.698 -0.598 -1.194 0.798 RESID 10 (V): -1.855 0.078 0.234 -2.044 0.383 -0.185 RESID 11 (I): -0.916 -0.471 1.223 -0.030 -3.870 0.117 RESID 12 (D): -0.137 -0.164 -0.888 -1.128 0.636 -0.115 RESID 13 (D): 1.242 0.054 -1.978 -0.121 -0.182 -0.159 RESID 14 (E): -0.036 -0.032 0.688 0.074 -0.561 -0.384 RESID 15 (A): 1.628 0.059 -0.341 0.062 0.856 1.065 RESID 16 (V): -1.576 -0.056 1.574 0.296 0.259 -0.437 RESID 17 (K): -0.746 -0.043 -0.825 0.618 -0.259 -0.037 RESID 18 (E): 0.925 0.070 -0.067 0.442 -0.432 -0.173 RESID 19 (V): 0.460 -0.061 2.023 2.007 -0.199 -0.295 RESID 20 (C): -0.591 0.600 1.912 0.508 -0.384 0.741 RESID 21 (E): -0.310 -0.092 -1.045 1.389 -0.173 0.073 RESID 22 (K): -0.850 -0.133 1.171 -0.209 0.246 -0.329 RESID 23 (F): -2.926 -0.117 3.537 0.743 -1.155 0.447 RESID 24 (E): 3.679 0.062 1.604 -0.418 -0.208 -0.369 RESID 25 (C): -1.898 0.513 0.440 -1.900 1.353 0.509 RESID 26 (T): -2.007 0.129 -1.414 -0.492 -0.055 0.587 RESID 27 (E): -1.901 -0.385 -1.582 -0.016 -0.423 0.277 RESID 28 (S): -1.614 -0.149 2.122 -0.617 -0.244 -0.185 RESID 29 (E): 0.304 -0.269 -2.228 1.213 -0.104 -0.184 RESID 30 (V): -2.363 -0.146 1.296 -0.419 -0.538 -0.850 RESID 31 (M): -0.375 0.228 -0.259 -1.565 -1.873 -0.120 RESID 32 (N): -2.137 -0.052 -1.453 -0.266 -0.509 0.148 RESID 33 (S): 2.913 -0.054 3.034 2.145 -0.636 -0.229 RESID 34 (L): 4.150 -0.192 0.514 1.345 -1.329 0.976 RESID 35 (Y): 2.031 -0.019 2.249 -0.751 -2.310 0.122 RESID 36 (S): 1.825 -0.527 1.996 1.993 -1.227 -0.911 RESID 37 (G): -1.719 ----- 3.284 0.307 ----- 0.059 RESID 38 (D): 1.809 0.022 -1.242 -1.250 -1.595 -0.034 RESID 39 (P): ----- 0.003 ----- -0.669 -0.020 ----- RESID 40 (Q): 0.706 -0.050 0.582 -0.407 0.094 -0.043 RESID 41 (D): 1.259 -0.273 -1.637 0.593 -0.708 -0.586 RESID 42 (Q): -0.174 -0.161 -0.104 0.366 -0.242 0.011 RESID 43 (L): -0.691 -0.319 -0.760 0.693 -1.032 -0.192 RESID 44 (A): -1.323 -0.014 -1.135 -0.183 0.549 -0.177 RESID 45 (V): -1.622 -0.022 1.994 -0.734 0.880 -0.123 RESID 46 (A): -1.282 0.457 0.068 0.021 2.057 -0.212 RESID 47 (Y): -0.634 -0.144 1.702 0.270 0.301 0.419 RESID 48 (H): -0.739 0.048 0.200 0.285 -0.788 0.002 RESID 49 (L): 0.213 0.100 -1.639 -0.194 0.504 -0.300 RESID 50 (I): 0.191 0.061 1.814 -0.519 0.204 -0.830 RESID 51 (I): -2.930 0.036 1.151 -1.731 -0.783 -0.317 RESID 52 (D): 0.933 0.162 1.169 -0.741 -0.595 0.468 RESID 53 (N): -1.418 0.291 1.192 -1.680 -0.170 -0.101 RESID 54 (R): 0.463 0.095 -1.805 -0.867 0.084 -0.453 RESID 55 (R): 2.062 0.016 -3.081 3.425 1.595 0.185 RESID 56 (I): -1.310 -0.116 -1.934 -0.249 0.305 -0.162 RESID 57 (M): 4.584 0.229 -0.166 -1.981 0.186 0.458 RESID 58 (N): 2.461 0.126 0.944 -0.688 -0.458 0.484 RESID 59 (Q): -0.690 0.030 0.061 0.238 -0.861 0.782 RESID 60 (A): -2.449 0.015 ----- 0.316 -0.189 -0.026 RESID 61 (S): 1.283 0.022 1.189 -0.832 0.286 -0.411 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 58 Average Difference: -0.162 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 61 Average Difference: 0.001 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.714 ppm Count: 57 Average Difference: -0.235 +/- 1.713 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 60 Average Difference: 0.178 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 59 Average Difference: 0.212 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 58 Average Difference: -0.015 +/- 0.462 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.472 -0.042 RESID 2 (P): CA 62.947 62.947 63.595 -0.648 RESID 2 (P): CB 32.130 32.130 32.349 -0.219 RESID 3 (H): N 119.985 119.985 119.826 0.159 RESID 3 (H): HA 4.606 4.606 4.685 -0.079 RESID 3 (H): C 176.587 176.587 174.264 2.323 RESID 3 (H): CA 56.185 56.185 55.198 0.987 RESID 3 (H): CB 30.471 30.471 31.722 -1.251 RESID 3 (H): H 8.526 8.526 7.859 0.667 RESID 4 (M): N 122.338 122.338 121.455 0.883 RESID 4 (M): HA 4.448 4.448 4.490 -0.042 RESID 4 (M): C 175.108 175.108 176.416 -1.308 RESID 4 (M): CA 55.562 55.562 54.554 1.008 RESID 4 (M): CB 33.141 33.141 33.539 -0.398 RESID 4 (M): H 8.337 8.337 7.934 0.403 RESID 5 (S): N 116.990 116.990 115.493 1.497 RESID 5 (S): HA 4.400 4.400 4.398 0.002 RESID 5 (S): C 177.979 177.979 174.919 3.060 RESID 5 (S): CA 58.039 58.039 60.307 -2.268 RESID 5 (S): CB 63.797 63.797 63.449 0.348 RESID 5 (S): H 8.330 8.330 8.471 -0.141 RESID 6 (Y): N 122.027 122.027 121.167 0.860 RESID 6 (Y): HA 4.510 4.510 4.786 -0.276 RESID 6 (Y): C 174.060 174.060 174.788 -0.728 RESID 6 (Y): CA 57.800 57.800 58.762 -0.962 RESID 6 (Y): CB 38.685 38.685 40.015 -1.330 RESID 6 (Y): H 8.201 8.201 7.968 0.233 RESID 7 (D): N 122.439 122.439 116.975 5.464 RESID 7 (D): HA 4.549 4.549 4.586 -0.037 RESID 7 (D): C 175.150 175.150 174.452 0.698 RESID 7 (D): CA 53.640 53.640 53.979 -0.339 RESID 7 (D): CB 41.300 41.300 42.240 -0.941 RESID 7 (D): H 8.119 8.119 7.642 0.477 RESID 8 (A): N 124.655 124.655 127.060 -2.405 RESID 8 (A): HA 4.230 4.230 4.029 0.201 RESID 8 (A): C 175.935 175.935 178.488 -2.553 RESID 8 (A): CA 52.893 52.893 54.070 -1.177 RESID 8 (A): CB 18.850 18.850 19.385 -0.535 RESID 8 (A): H 8.235 8.235 7.917 0.318 RESID 9 (N): N 116.133 116.133 116.786 -0.653 RESID 9 (N): HA 4.690 4.690 4.455 0.235 RESID 9 (N): C 177.718 177.718 176.644 1.074 RESID 9 (N): CA 53.800 53.800 55.254 -1.454 RESID 9 (N): CB 38.770 38.770 38.642 0.128 RESID 9 (N): H 8.417 8.417 7.933 0.484 RESID 10 (V): N 119.557 119.557 118.082 1.475 RESID 10 (V): HA 4.177 4.177 4.036 0.141 RESID 10 (V): C 174.930 174.930 174.055 0.875 RESID 10 (V): CA 61.880 61.880 62.852 -0.973 RESID 10 (V): CB 32.660 32.660 31.259 1.401 RESID 10 (V): H 7.859 7.859 8.453 -0.594 RESID 11 (I): N 126.561 126.561 118.089 8.472 RESID 11 (I): HA 4.040 4.040 4.116 -0.076 RESID 11 (I): C 175.935 175.935 173.622 2.313 RESID 11 (I): CA 59.500 59.500 59.890 -0.390 RESID 11 (I): CB 37.700 37.700 42.090 -4.390 RESID 11 (I): H 8.283 8.283 7.011 1.272 RESID 12 (D): N 128.161 128.161 123.430 4.731 RESID 12 (D): HA 4.730 4.730 4.980 -0.250 RESID 12 (D): C 174.891 174.891 176.013 -1.122 RESID 12 (D): CA 53.427 53.427 52.971 0.456 RESID 12 (D): CB 42.220 42.220 42.892 -0.672 RESID 12 (D): H 8.477 8.477 8.553 -0.076 RESID 13 (D): N 127.435 127.435 126.218 1.217 RESID 13 (D): HA 4.316 4.316 4.343 -0.027 RESID 13 (D): C 175.369 175.369 177.718 -2.349 RESID 13 (D): CA 57.600 57.600 56.704 0.896 RESID 13 (D): CB 41.160 41.160 40.783 0.377 RESID 13 (D): H 8.698 8.698 8.872 -0.174 RESID 14 (E): N 119.796 119.796 119.948 -0.152 RESID 14 (E): HA 4.035 4.035 4.265 -0.230 RESID 14 (E): C 178.588 178.588 178.408 0.180 RESID 14 (E): CA 59.500 59.500 58.610 0.890 RESID 14 (E): CB 28.900 28.900 29.709 -0.809 RESID 14 (E): H 8.205 8.205 8.822 -0.617 RESID 15 (A): N 124.156 124.156 123.657 0.499 RESID 15 (A): HA 4.176 4.176 4.191 -0.015 RESID 15 (A): C 179.502 179.502 179.773 -0.271 RESID 15 (A): CA 55.000 55.000 55.009 -0.009 RESID 15 (A): CB 18.900 18.900 18.329 0.571 RESID 15 (A): H 8.473 8.473 7.725 0.748 RESID 16 (V): N 117.585 117.585 117.862 -0.277 RESID 16 (V): HA 3.534 3.534 3.666 -0.132 RESID 16 (V): C 179.545 179.545 177.871 1.674 RESID 16 (V): CA 68.000 68.000 67.331 0.670 RESID 16 (V): CB 31.600 31.600 31.381 0.218 RESID 16 (V): H 8.181 8.181 8.812 -0.631 RESID 17 (K): N 119.377 119.377 120.290 -0.913 RESID 17 (K): HA 3.956 3.956 4.028 -0.072 RESID 17 (K): C 178.197 178.197 178.450 -0.253 RESID 17 (K): CA 60.020 60.020 59.260 0.760 RESID 17 (K): CB 32.130 32.130 32.376 -0.246 RESID 17 (K): H 8.001 8.001 7.522 0.479 RESID 18 (E): N 120.395 120.395 119.895 0.500 RESID 18 (E): HA 4.140 4.140 4.110 0.030 RESID 18 (E): C 178.849 178.849 178.878 -0.029 RESID 18 (E): CA 59.800 59.800 59.240 0.560 RESID 18 (E): CB 29.493 29.493 30.034 -0.541 RESID 18 (E): H 7.943 7.943 8.135 -0.192 RESID 19 (V): N 121.088 121.088 119.645 1.443 RESID 19 (V): HA 3.650 3.650 3.868 -0.218 RESID 19 (V): C 179.415 179.415 177.758 1.657 RESID 19 (V): CA 67.980 67.980 65.424 2.556 RESID 19 (V): CB 31.600 31.600 31.218 0.383 RESID 19 (V): H 8.335 8.335 8.679 -0.344 RESID 20 (C): N 117.290 117.290 117.838 -0.548 RESID 20 (C): HA 4.680 4.680 4.550 0.130 RESID 20 (C): C 178.110 178.110 175.844 2.266 RESID 20 (C): CA 63.200 63.200 62.046 1.154 RESID 20 (C): CB 26.800 26.800 27.616 -0.816 RESID 20 (C): H 8.434 8.434 7.646 0.788 RESID 21 (E): N 118.195 118.195 118.257 -0.062 RESID 21 (E): HA 4.139 4.139 4.215 -0.076 RESID 21 (E): C 178.153 178.153 178.274 -0.121 RESID 21 (E): CA 59.750 59.750 58.252 1.498 RESID 21 (E): CB 29.500 29.500 29.434 0.066 RESID 21 (E): H 7.972 7.972 7.811 0.161 RESID 22 (K): N 119.095 119.095 119.118 -0.023 RESID 22 (K): HA 4.005 4.005 4.217 -0.212 RESID 22 (K): C 179.371 179.371 177.486 1.885 RESID 22 (K): CA 58.700 58.700 58.031 0.669 RESID 22 (K): CB 32.920 32.920 32.860 0.060 RESID 22 (K): H 8.071 8.071 8.319 -0.248 RESID 23 (F): N 114.252 114.252 117.710 -3.458 RESID 23 (F): HA 4.430 4.430 4.688 -0.258 RESID 23 (F): C 178.197 178.197 174.787 3.410 RESID 23 (F): CA 58.430 58.430 57.806 0.624 RESID 23 (F): CB 38.770 38.770 40.187 -1.417 RESID 23 (F): H 8.491 8.491 7.762 0.729 RESID 24 (E): N 119.819 119.819 115.655 4.164 RESID 24 (E): HA 4.070 4.070 4.084 -0.014 RESID 24 (E): C 177.457 177.457 175.716 1.741 RESID 24 (E): CA 56.830 56.830 57.489 -0.659 RESID 24 (E): CB 26.800 26.800 27.209 -0.409 RESID 24 (E): H 7.867 7.867 8.502 -0.635 RESID 25 (C): N 114.633 114.633 116.654 -2.021 RESID 25 (C): HA 5.387 5.387 4.810 0.577 RESID 25 (C): C 174.760 174.760 174.652 0.108 RESID 25 (C): CA 54.761 54.761 57.144 -2.383 RESID 25 (C): CB 31.600 31.600 31.706 -0.106 RESID 25 (C): H 8.156 8.156 7.670 0.486 RESID 26 (T): N 109.312 109.312 114.001 -4.689 RESID 26 (T): HA 4.770 4.770 4.662 0.108 RESID 26 (T): C 173.499 173.499 175.793 -2.294 RESID 26 (T): CA 60.723 60.723 61.435 -0.712 RESID 26 (T): CB 72.000 72.000 70.246 1.754 RESID 26 (T): H 8.460 8.460 9.177 -0.717 RESID 27 (E): N 122.233 122.233 123.418 -1.185 RESID 27 (E): HA 3.510 3.510 3.886 -0.376 RESID 27 (E): C 176.544 176.544 178.468 -1.924 RESID 27 (E): CA 60.550 60.550 60.438 0.112 RESID 27 (E): CB 28.950 28.950 29.474 -0.524 RESID 27 (E): H 9.327 9.327 9.037 0.290 RESID 28 (S): N 112.925 112.925 113.751 -0.826 RESID 28 (S): HA 4.062 4.062 4.225 -0.163 RESID 28 (S): C 178.545 178.545 176.494 2.051 RESID 28 (S): CA 61.350 61.350 60.750 0.600 RESID 28 (S): CB 62.400 62.400 62.582 -0.182 RESID 28 (S): H 8.320 8.320 8.531 -0.211 RESID 29 (E): N 121.736 121.736 123.029 -1.293 RESID 29 (E): HA 3.990 3.990 4.133 -0.143 RESID 29 (E): C 176.674 176.674 178.703 -2.029 RESID 29 (E): CA 59.750 59.750 59.058 0.692 RESID 29 (E): CB 29.470 29.470 29.715 -0.245 RESID 29 (E): H 7.512 7.512 7.428 0.084 RESID 30 (V): N 119.480 119.480 119.853 -0.373 RESID 30 (V): HA 3.377 3.377 3.712 -0.335 RESID 30 (V): C 179.241 179.241 177.901 1.340 RESID 30 (V): CA 66.660 66.660 66.305 0.355 RESID 30 (V): CB 31.070 31.070 31.673 -0.603 RESID 30 (V): H 7.492 7.492 7.820 -0.328 RESID 31 (M): N 117.220 117.220 118.518 -1.298 RESID 31 (M): HA 3.870 3.870 3.827 0.043 RESID 31 (M): C 177.936 177.936 178.060 -0.124 RESID 31 (M): CA 57.630 57.630 59.743 -2.113 RESID 31 (M): CB 30.270 30.270 32.221 -1.951 RESID 31 (M): H 8.302 8.302 8.649 -0.347 RESID 32 (N): N 116.672 116.672 118.163 -1.491 RESID 32 (N): HA 4.390 4.390 4.493 -0.103 RESID 32 (N): C 176.065 176.065 177.558 -1.493 RESID 32 (N): CA 56.030 56.030 56.714 -0.684 RESID 32 (N): CB 37.710 37.710 38.592 -0.882 RESID 32 (N): H 8.313 8.313 7.933 0.380 RESID 33 (S): N 117.471 117.471 114.863 2.608 RESID 33 (S): HA 4.150 4.150 4.239 -0.089 RESID 33 (S): C 178.806 178.806 175.486 3.320 RESID 33 (S): CA 62.950 62.950 60.979 1.971 RESID 33 (S): CB 62.600 62.600 63.261 -0.661 RESID 33 (S): H 7.851 7.851 7.710 0.141 RESID 34 (L): N 122.839 122.839 119.676 3.163 RESID 34 (L): HA 3.879 3.879 4.214 -0.335 RESID 34 (L): C 177.892 177.892 177.000 0.892 RESID 34 (L): CA 57.630 57.630 55.746 1.883 RESID 34 (L): CB 40.800 40.800 42.448 -1.648 RESID 34 (L): H 8.128 8.128 7.433 0.695 RESID 35 (Y): N 116.666 116.666 118.935 -2.269 RESID 35 (Y): HA 4.610 4.610 4.460 0.150 RESID 35 (Y): C 179.067 179.067 175.749 3.318 RESID 35 (Y): CA 57.890 57.890 59.851 -1.961 RESID 35 (Y): CB 37.710 37.710 41.280 -3.570 RESID 35 (Y): H 7.924 7.924 7.867 0.057 RESID 36 (S): N 114.801 114.801 110.653 4.148 RESID 36 (S): HA 4.080 4.080 4.220 -0.140 RESID 36 (S): C 177.283 177.283 175.405 1.878 RESID 36 (S): CA 60.519 60.519 57.985 2.534 RESID 36 (S): CB 64.240 64.240 65.678 -1.438 RESID 36 (S): H 7.715 7.715 8.201 -0.486 RESID 37 (G): N 109.803 109.803 111.176 -1.373 RESID 37 (G): C 175.978 175.978 173.215 2.763 RESID 37 (G): CA 45.678 45.678 44.705 0.973 RESID 37 (G): H 8.017 8.017 7.856 0.161 RESID 38 (D): N 120.613 120.613 120.020 0.593 RESID 38 (D): HA 5.025 5.025 4.703 0.322 RESID 38 (D): C 173.368 173.368 176.682 -3.314 RESID 38 (D): CA 50.720 50.720 51.968 -1.248 RESID 38 (D): CB 41.420 41.420 41.986 -0.566 RESID 38 (D): H 8.006 8.006 8.299 -0.293 RESID 39 (P): HA 4.340 4.340 4.491 -0.151 RESID 39 (P): CA 63.750 63.750 63.950 -0.200 RESID 39 (P): CB 32.130 32.130 32.108 0.022 RESID 40 (Q): N 115.056 115.056 116.252 -1.196 RESID 40 (Q): HA 4.280 4.280 4.460 -0.180 RESID 40 (Q): C 177.066 177.066 175.986 1.080 RESID 40 (Q): CA 54.710 54.710 54.795 -0.085 RESID 40 (Q): CB 28.680 28.680 28.921 -0.241 RESID 40 (Q): H 8.237 8.237 8.228 0.009 RESID 41 (D): N 122.839 122.839 121.933 0.906 RESID 41 (D): HA 4.313 4.313 4.524 -0.211 RESID 41 (D): C 175.804 175.804 177.391 -1.587 RESID 41 (D): CA 55.240 55.240 54.749 0.491 RESID 41 (D): CB 42.220 42.220 42.867 -0.646 RESID 41 (D): H 7.211 7.211 7.713 -0.502 RESID 42 (Q): N 124.547 124.547 123.928 0.619 RESID 42 (Q): HA 3.860 3.860 4.016 -0.156 RESID 42 (Q): C 177.196 177.196 177.089 0.107 RESID 42 (Q): CA 59.220 59.220 58.813 0.407 RESID 42 (Q): CB 28.400 28.400 28.709 -0.309 RESID 42 (Q): H 8.719 8.719 8.726 -0.007 RESID 43 (L): N 118.960 118.960 119.506 -0.546 RESID 43 (L): HA 3.685 3.685 4.007 -0.322 RESID 43 (L): C 178.066 178.066 178.578 -0.512 RESID 43 (L): CA 57.360 57.360 56.579 0.781 RESID 43 (L): CB 40.390 40.390 41.543 -1.153 RESID 43 (L): H 8.206 8.206 8.525 -0.319 RESID 44 (A): N 121.666 121.666 122.903 -1.237 RESID 44 (A): HA 3.879 3.879 4.098 -0.219 RESID 44 (A): C 178.327 178.327 179.667 -1.340 RESID 44 (A): CA 54.710 54.710 54.983 -0.272 RESID 44 (A): CB 18.580 18.580 18.206 0.374 RESID 44 (A): H 7.402 7.402 7.666 -0.264 RESID 45 (V): N 118.589 118.589 119.515 -0.926 RESID 45 (V): HA 3.660 3.660 3.530 0.130 RESID 45 (V): C 179.893 179.893 177.660 2.233 RESID 45 (V): CA 66.400 66.400 66.807 -0.407 RESID 45 (V): CB 32.131 32.131 31.581 0.550 RESID 45 (V): H 8.449 8.449 8.584 -0.135 RESID 46 (A): N 121.006 121.006 122.606 -1.600 RESID 46 (A): HA 4.130 4.130 3.662 0.468 RESID 46 (A): C 179.110 179.110 179.035 0.075 RESID 46 (A): CA 54.970 54.970 54.968 0.002 RESID 46 (A): CB 19.110 19.110 16.991 2.119 RESID 46 (A): H 7.654 7.654 7.848 -0.194 RESID 47 (Y): N 119.140 119.140 119.936 -0.796 RESID 47 (Y): HA 3.750 3.750 3.967 -0.217 RESID 47 (Y): C 179.328 179.328 177.379 1.949 RESID 47 (Y): CA 61.880 61.880 61.625 0.255 RESID 47 (Y): CB 38.500 38.500 38.286 0.214 RESID 47 (Y): H 8.077 8.077 8.024 0.053 RESID 48 (H): N 116.422 116.422 118.853 -2.431 RESID 48 (H): HA 4.100 4.100 3.987 0.113 RESID 48 (H): C 178.023 178.023 177.624 0.399 RESID 48 (H): CA 60.020 60.020 59.866 0.154 RESID 48 (H): CB 28.940 28.940 30.013 -1.073 RESID 48 (H): H 8.326 8.326 8.395 -0.069 RESID 49 (L): N 120.974 120.974 120.384 0.590 RESID 49 (L): HA 4.155 4.155 4.302 -0.147 RESID 49 (L): C 177.417 177.417 179.615 -2.198 RESID 49 (L): CA 57.890 57.890 57.908 -0.018 RESID 49 (L): CB 41.960 41.960 41.524 0.436 RESID 49 (L): H 8.237 8.237 8.510 -0.273 RESID 50 (I): N 119.715 119.715 120.033 -0.318 RESID 50 (I): HA 3.620 3.620 3.607 0.013 RESID 50 (I): C 179.502 179.502 178.060 1.442 RESID 50 (I): CA 65.060 65.060 65.588 -0.528 RESID 50 (I): CB 37.970 37.970 37.836 0.134 RESID 50 (I): H 7.543 7.543 8.063 -0.520 RESID 51 (I): N 117.995 117.995 121.712 -3.717 RESID 51 (I): HA 3.540 3.540 3.459 0.080 RESID 51 (I): C 179.197 179.197 177.801 1.396 RESID 51 (I): CA 63.740 63.740 64.413 -0.673 RESID 51 (I): CB 36.650 36.650 36.101 0.549 RESID 51 (I): H 7.475 7.475 8.282 -0.807 RESID 52 (D): N 121.642 121.642 120.184 1.458 RESID 52 (D): HA 4.440 4.440 4.298 0.142 RESID 52 (D): C 179.197 179.197 179.197 0.000 RESID 52 (D): CA 57.100 57.100 57.575 -0.475 RESID 52 (D): CB 40.300 40.300 40.135 0.165 RESID 52 (D): H 8.559 8.559 8.490 0.069 RESID 53 (N): N 117.131 117.131 119.014 -1.883 RESID 53 (N): HA 4.610 4.610 4.484 0.126 RESID 53 (N): C 178.545 178.545 177.322 1.223 RESID 53 (N): CA 54.700 54.700 56.188 -1.488 RESID 53 (N): CB 38.700 38.700 38.708 -0.008 RESID 53 (N): H 8.106 8.106 8.195 -0.089 RESID 54 (R): N 119.929 119.929 119.688 0.241 RESID 54 (R): HA 4.120 4.120 3.998 0.122 RESID 54 (R): C 176.892 176.892 178.635 -1.743 RESID 54 (R): CA 58.160 58.160 58.708 -0.548 RESID 54 (R): CB 30.270 30.270 30.242 0.028 RESID 54 (R): H 7.797 7.797 8.200 -0.403 RESID 55 (R): N 119.227 119.227 116.643 2.584 RESID 55 (R): HA 4.174 4.174 4.302 -0.128 RESID 55 (R): C 175.108 175.108 177.705 -2.597 RESID 55 (R): CA 61.880 61.880 57.944 3.936 RESID 55 (R): CB 32.660 32.660 31.323 1.337 RESID 55 (R): H 7.857 7.857 8.279 -0.422 RESID 56 (I): N 116.676 116.676 117.911 -1.235 RESID 56 (I): HA 4.010 4.010 4.179 -0.169 RESID 56 (I): C 176.065 176.065 176.797 -0.732 RESID 56 (I): CA 62.140 62.140 61.374 0.766 RESID 56 (I): CB 38.240 38.240 38.896 -0.656 RESID 56 (I): H 8.317 8.317 7.832 0.485 RESID 57 (M): N 122.058 122.058 115.744 6.314 RESID 57 (M): HA 4.420 4.420 4.242 0.178 RESID 57 (M): C 177.283 177.283 174.074 3.209 RESID 57 (M): CA 56.030 56.030 56.699 -0.669 RESID 57 (M): CB 32.515 32.515 32.422 0.093 RESID 57 (M): H 8.177 8.177 8.101 0.076 RESID 58 (N): N 118.892 118.892 115.767 3.125 RESID 58 (N): HA 4.690 4.690 4.898 -0.208 RESID 58 (N): C 176.500 176.500 172.930 3.570 RESID 58 (N): CA 53.653 53.653 52.368 1.284 RESID 58 (N): CB 38.770 38.770 40.561 -1.791 RESID 58 (N): H 8.238 8.238 7.660 0.578 RESID 59 (Q): N 120.456 120.456 117.601 2.855 RESID 59 (Q): HA 4.310 4.310 4.284 0.026 RESID 59 (Q): C 175.326 175.326 176.213 -0.887 RESID 59 (Q): CA 56.030 56.030 56.098 -0.068 RESID 59 (Q): CB 28.800 28.800 29.279 -0.479 RESID 59 (Q): H 8.196 8.196 8.414 -0.218 RESID 60 (A): N 125.116 125.116 126.102 -0.986 RESID 60 (A): HA 4.382 4.382 4.226 0.156 RESID 60 (A): CA 52.300 52.300 53.018 -0.718 RESID 60 (A): CB 19.110 19.110 19.159 -0.049 RESID 60 (A): H 8.293 8.293 8.785 -0.492 RESID 61 (S): N 115.686 115.686 111.612 4.074 RESID 61 (S): HA 4.470 4.470 4.559 -0.089 RESID 61 (S): C 175.674 175.674 172.838 2.836 RESID 61 (S): CA 58.160 58.160 57.389 0.771 RESID 61 (S): CB 63.740 63.740 64.369 -0.629 RESID 61 (S): H 8.290 8.290 7.783 0.507 N HA C CA CB H RESID 3 (H): 0.159 -0.079 2.323 0.987 -1.251 0.667 RESID 4 (M): 0.883 -0.042 -1.308 1.008 -0.398 0.403 RESID 5 (S): 1.497 0.002 3.060 -2.268 0.348 -0.141 RESID 6 (Y): 0.860 -0.276 -0.728 -0.962 -1.330 0.233 RESID 7 (D): 5.464 -0.037 0.698 -0.339 -0.941 0.477 RESID 8 (A): -2.405 0.201 -2.553 -1.177 -0.535 0.318 RESID 9 (N): -0.653 0.235 1.074 -1.454 0.128 0.484 RESID 10 (V): 1.475 0.141 0.875 -0.973 1.401 -0.594 RESID 11 (I): 8.472 -0.076 2.313 -0.390 -4.390 1.272 RESID 12 (D): 4.731 -0.250 -1.122 0.456 -0.672 -0.076 RESID 13 (D): 1.217 -0.027 -2.349 0.896 0.377 -0.174 RESID 14 (E): -0.152 -0.230 0.180 0.890 -0.809 -0.617 RESID 15 (A): 0.499 -0.015 -0.271 -0.009 0.571 0.748 RESID 16 (V): -0.277 -0.132 1.674 0.670 0.218 -0.631 RESID 17 (K): -0.913 -0.072 -0.253 0.760 -0.246 0.479 RESID 18 (E): 0.500 0.030 -0.029 0.560 -0.541 -0.192 RESID 19 (V): 1.443 -0.218 1.657 2.556 0.383 -0.344 RESID 20 (C): -0.548 0.130 2.266 1.154 -0.816 0.788 RESID 21 (E): -0.062 -0.076 -0.121 1.498 0.066 0.161 RESID 22 (K): -0.023 -0.212 1.885 0.669 0.060 -0.248 RESID 23 (F): -3.458 -0.258 3.410 0.624 -1.417 0.729 RESID 24 (E): 4.164 -0.014 1.741 -0.659 -0.409 -0.635 RESID 25 (C): -2.021 0.577 0.108 -2.383 -0.106 0.486 RESID 26 (T): -4.689 0.108 -2.294 -0.712 1.754 -0.717 RESID 27 (E): -1.185 -0.376 -1.924 0.112 -0.524 0.290 RESID 28 (S): -0.826 -0.163 2.051 0.600 -0.182 -0.211 RESID 29 (E): -1.293 -0.143 -2.029 0.692 -0.245 0.084 RESID 30 (V): -0.373 -0.335 1.340 0.355 -0.603 -0.328 RESID 31 (M): -1.298 0.043 -0.124 -2.113 -1.951 -0.347 RESID 32 (N): -1.491 -0.103 -1.493 -0.684 -0.882 0.380 RESID 33 (S): 2.608 -0.089 3.320 1.971 -0.661 0.141 RESID 34 (L): 3.163 -0.335 0.892 1.883 -1.648 0.695 RESID 35 (Y): -2.269 0.150 3.318 -1.961 -3.570 0.057 RESID 36 (S): 4.148 -0.140 1.878 2.534 -1.438 -0.486 RESID 37 (G): -1.373 ----- 2.763 0.973 ----- 0.161 RESID 38 (D): 0.593 0.322 -3.314 -1.248 -0.566 -0.293 RESID 39 (P): ----- -0.151 ----- -0.200 0.022 ----- RESID 40 (Q): -1.196 -0.180 1.080 -0.085 -0.241 0.009 RESID 41 (D): 0.906 -0.211 -1.587 0.491 -0.646 -0.502 RESID 42 (Q): 0.619 -0.156 0.107 0.407 -0.309 -0.007 RESID 43 (L): -0.546 -0.322 -0.512 0.781 -1.153 -0.319 RESID 44 (A): -1.237 -0.219 -1.340 -0.272 0.374 -0.264 RESID 45 (V): -0.926 0.130 2.233 -0.407 0.550 -0.135 RESID 46 (A): -1.600 0.468 0.075 0.002 2.119 -0.194 RESID 47 (Y): -0.796 -0.217 1.949 0.255 0.214 0.053 RESID 48 (H): -2.431 0.113 0.399 0.154 -1.073 -0.069 RESID 49 (L): 0.590 -0.147 -2.198 -0.018 0.436 -0.273 RESID 50 (I): -0.318 0.013 1.442 -0.528 0.134 -0.520 RESID 51 (I): -3.717 0.080 1.396 -0.673 0.549 -0.807 RESID 52 (D): 1.458 0.142 0.000 -0.475 0.165 0.069 RESID 53 (N): -1.883 0.126 1.223 -1.488 -0.008 -0.089 RESID 54 (R): 0.241 0.122 -1.743 -0.548 0.028 -0.403 RESID 55 (R): 2.584 -0.128 -2.597 3.936 1.337 -0.422 RESID 56 (I): -1.235 -0.169 -0.732 0.766 -0.656 0.485 RESID 57 (M): 6.314 0.178 3.209 -0.669 0.093 0.076 RESID 58 (N): 3.125 -0.208 3.570 1.284 -1.791 0.578 RESID 59 (Q): 2.855 0.026 -0.887 -0.068 -0.479 -0.218 RESID 60 (A): -0.986 0.156 ----- -0.718 -0.049 -0.492 RESID 61 (S): 4.074 -0.089 2.836 0.771 -0.629 0.507 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 58 Average Difference: -0.387 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 61 Average Difference: 0.038 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.876 ppm Count: 57 Average Difference: -0.471 +/- 1.833 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 60 Average Difference: -0.109 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.108 ppm Count: 59 Average Difference: 0.374 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 58 Average Difference: -0.001 +/- 0.453 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.519 -0.089 RESID 2 (P): CA 62.947 62.947 63.567 -0.620 RESID 2 (P): CB 32.130 32.130 32.352 -0.222 RESID 3 (H): N 119.985 119.985 119.226 0.759 RESID 3 (H): HA 4.606 4.606 4.659 -0.053 RESID 3 (H): C 176.587 176.587 176.886 -0.299 RESID 3 (H): CA 56.185 56.185 58.038 -1.853 RESID 3 (H): CB 30.471 30.471 29.570 0.901 RESID 3 (H): H 8.526 8.526 8.714 -0.188 RESID 4 (M): N 122.338 122.338 117.617 4.721 RESID 4 (M): HA 4.448 4.448 4.382 0.066 RESID 4 (M): C 175.108 175.108 176.880 -1.772 RESID 4 (M): CA 55.562 55.562 58.235 -2.673 RESID 4 (M): CB 33.141 33.141 32.157 0.984 RESID 4 (M): H 8.337 8.337 7.645 0.692 RESID 5 (S): N 116.990 116.990 113.789 3.201 RESID 5 (S): HA 4.400 4.400 4.148 0.252 RESID 5 (S): C 177.979 177.979 174.898 3.081 RESID 5 (S): CA 58.039 58.039 60.684 -2.645 RESID 5 (S): CB 63.797 63.797 62.896 0.901 RESID 5 (S): H 8.330 8.330 7.917 0.413 RESID 6 (Y): N 122.027 122.027 117.597 4.430 RESID 6 (Y): HA 4.510 4.510 4.736 -0.226 RESID 6 (Y): C 174.060 174.060 175.659 -1.599 RESID 6 (Y): CA 57.800 57.800 57.927 -0.127 RESID 6 (Y): CB 38.685 38.685 40.104 -1.419 RESID 6 (Y): H 8.201 8.201 7.773 0.428 RESID 7 (D): N 122.439 122.439 121.498 0.941 RESID 7 (D): HA 4.549 4.549 4.719 -0.170 RESID 7 (D): C 175.150 175.150 177.547 -2.397 RESID 7 (D): CA 53.640 53.640 54.454 -0.814 RESID 7 (D): CB 41.300 41.300 43.118 -1.818 RESID 7 (D): H 8.119 8.119 8.272 -0.153 RESID 8 (A): N 124.655 124.655 126.800 -2.145 RESID 8 (A): HA 4.230 4.230 4.161 0.069 RESID 8 (A): C 175.935 175.935 177.963 -2.028 RESID 8 (A): CA 52.893 52.893 54.572 -1.679 RESID 8 (A): CB 18.850 18.850 18.763 0.087 RESID 8 (A): H 8.235 8.235 8.636 -0.401 RESID 9 (N): N 116.133 116.133 115.489 0.644 RESID 9 (N): HA 4.690 4.690 4.605 0.085 RESID 9 (N): C 177.718 177.718 176.475 1.243 RESID 9 (N): CA 53.800 53.800 53.877 -0.077 RESID 9 (N): CB 38.770 38.770 38.403 0.367 RESID 9 (N): H 8.417 8.417 8.122 0.295 RESID 10 (V): N 119.557 119.557 120.593 -1.036 RESID 10 (V): HA 4.177 4.177 3.825 0.352 RESID 10 (V): C 174.930 174.930 174.817 0.113 RESID 10 (V): CA 61.880 61.880 63.687 -1.807 RESID 10 (V): CB 32.660 32.660 32.519 0.141 RESID 10 (V): H 7.859 7.859 7.719 0.140 RESID 11 (I): N 126.561 126.561 127.226 -0.665 RESID 11 (I): HA 4.040 4.040 4.150 -0.110 RESID 11 (I): C 175.935 175.935 173.694 2.241 RESID 11 (I): CA 59.500 59.500 59.687 -0.187 RESID 11 (I): CB 37.700 37.700 41.690 -3.990 RESID 11 (I): H 8.283 8.283 8.237 0.046 RESID 12 (D): N 128.161 128.161 123.120 5.041 RESID 12 (D): HA 4.730 4.730 4.938 -0.208 RESID 12 (D): C 174.891 174.891 175.557 -0.666 RESID 12 (D): CA 53.427 53.427 53.644 -0.217 RESID 12 (D): CB 42.220 42.220 42.720 -0.500 RESID 12 (D): H 8.477 8.477 8.463 0.014 RESID 13 (D): N 127.435 127.435 125.686 1.749 RESID 13 (D): HA 4.316 4.316 4.365 -0.049 RESID 13 (D): C 175.369 175.369 177.581 -2.212 RESID 13 (D): CA 57.600 57.600 56.917 0.683 RESID 13 (D): CB 41.160 41.160 41.211 -0.050 RESID 13 (D): H 8.698 8.698 8.887 -0.189 RESID 14 (E): N 119.796 119.796 119.032 0.764 RESID 14 (E): HA 4.035 4.035 4.037 -0.002 RESID 14 (E): C 178.588 178.588 178.622 -0.034 RESID 14 (E): CA 59.500 59.500 59.177 0.323 RESID 14 (E): CB 28.900 28.900 29.283 -0.383 RESID 14 (E): H 8.205 8.205 8.717 -0.512 RESID 15 (A): N 124.156 124.156 122.951 1.205 RESID 15 (A): HA 4.176 4.176 4.160 0.016 RESID 15 (A): C 179.502 179.502 179.837 -0.335 RESID 15 (A): CA 55.000 55.000 55.042 -0.042 RESID 15 (A): CB 18.900 18.900 18.306 0.594 RESID 15 (A): H 8.473 8.473 7.720 0.753 RESID 16 (V): N 117.585 117.585 119.342 -1.757 RESID 16 (V): HA 3.534 3.534 3.520 0.014 RESID 16 (V): C 179.545 179.545 177.906 1.639 RESID 16 (V): CA 68.000 68.000 67.298 0.702 RESID 16 (V): CB 31.600 31.600 31.465 0.135 RESID 16 (V): H 8.181 8.181 8.725 -0.544 RESID 17 (K): N 119.377 119.377 119.794 -0.417 RESID 17 (K): HA 3.956 3.956 3.914 0.042 RESID 17 (K): C 178.197 178.197 178.990 -0.793 RESID 17 (K): CA 60.020 60.020 59.769 0.251 RESID 17 (K): CB 32.130 32.130 32.302 -0.172 RESID 17 (K): H 8.001 8.001 8.043 -0.042 RESID 18 (E): N 120.395 120.395 119.081 1.314 RESID 18 (E): HA 4.140 4.140 4.102 0.038 RESID 18 (E): C 178.849 178.849 179.168 -0.319 RESID 18 (E): CA 59.800 59.800 59.214 0.586 RESID 18 (E): CB 29.493 29.493 29.584 -0.091 RESID 18 (E): H 7.943 7.943 8.059 -0.116 RESID 19 (V): N 121.088 121.088 120.339 0.749 RESID 19 (V): HA 3.650 3.650 3.789 -0.139 RESID 19 (V): C 179.415 179.415 178.643 0.772 RESID 19 (V): CA 67.980 67.980 66.761 1.219 RESID 19 (V): CB 31.600 31.600 31.303 0.297 RESID 19 (V): H 8.335 8.335 8.843 -0.508 RESID 20 (C): N 117.290 117.290 118.433 -1.143 RESID 20 (C): HA 4.680 4.680 4.439 0.241 RESID 20 (C): C 178.110 178.110 176.283 1.827 RESID 20 (C): CA 63.200 63.200 62.410 0.790 RESID 20 (C): CB 26.800 26.800 27.203 -0.403 RESID 20 (C): H 8.434 8.434 8.183 0.251 RESID 21 (E): N 118.195 118.195 119.445 -1.250 RESID 21 (E): HA 4.139 4.139 4.219 -0.080 RESID 21 (E): C 178.153 178.153 178.468 -0.315 RESID 21 (E): CA 59.750 59.750 58.591 1.159 RESID 21 (E): CB 29.500 29.500 29.772 -0.272 RESID 21 (E): H 7.972 7.972 7.608 0.364 RESID 22 (K): N 119.095 119.095 119.199 -0.104 RESID 22 (K): HA 4.005 4.005 4.201 -0.196 RESID 22 (K): C 179.371 179.371 177.949 1.422 RESID 22 (K): CA 58.700 58.700 58.432 0.268 RESID 22 (K): CB 32.920 32.920 32.661 0.259 RESID 22 (K): H 8.071 8.071 8.348 -0.277 RESID 23 (F): N 114.252 114.252 117.482 -3.230 RESID 23 (F): HA 4.430 4.430 4.692 -0.262 RESID 23 (F): C 178.197 178.197 174.686 3.511 RESID 23 (F): CA 58.430 58.430 57.640 0.790 RESID 23 (F): CB 38.770 38.770 39.917 -1.147 RESID 23 (F): H 8.491 8.491 7.910 0.581 RESID 24 (E): N 119.819 119.819 116.162 3.657 RESID 24 (E): HA 4.070 4.070 4.077 -0.007 RESID 24 (E): C 177.457 177.457 175.847 1.610 RESID 24 (E): CA 56.830 56.830 57.367 -0.537 RESID 24 (E): CB 26.800 26.800 27.376 -0.576 RESID 24 (E): H 7.867 7.867 8.168 -0.301 RESID 25 (C): N 114.633 114.633 117.013 -2.380 RESID 25 (C): HA 5.387 5.387 4.758 0.629 RESID 25 (C): C 174.760 174.760 174.640 0.120 RESID 25 (C): CA 54.761 54.761 57.562 -2.801 RESID 25 (C): CB 31.600 31.600 31.231 0.369 RESID 25 (C): H 8.156 8.156 7.755 0.401 RESID 26 (T): N 109.312 109.312 114.386 -5.074 RESID 26 (T): HA 4.770 4.770 4.551 0.219 RESID 26 (T): C 173.499 173.499 175.719 -2.220 RESID 26 (T): CA 60.723 60.723 61.938 -1.215 RESID 26 (T): CB 72.000 72.000 70.026 1.974 RESID 26 (T): H 8.460 8.460 9.153 -0.693 RESID 27 (E): N 122.233 122.233 124.317 -2.084 RESID 27 (E): HA 3.510 3.510 3.910 -0.400 RESID 27 (E): C 176.544 176.544 178.345 -1.801 RESID 27 (E): CA 60.550 60.550 60.558 -0.008 RESID 27 (E): CB 28.950 28.950 29.248 -0.298 RESID 27 (E): H 9.327 9.327 9.026 0.301 RESID 28 (S): N 112.925 112.925 114.668 -1.743 RESID 28 (S): HA 4.062 4.062 4.147 -0.085 RESID 28 (S): C 178.545 178.545 176.409 2.136 RESID 28 (S): CA 61.350 61.350 61.013 0.337 RESID 28 (S): CB 62.400 62.400 62.735 -0.335 RESID 28 (S): H 8.320 8.320 8.507 -0.187 RESID 29 (E): N 121.736 121.736 121.178 0.558 RESID 29 (E): HA 3.990 3.990 4.104 -0.114 RESID 29 (E): C 176.674 176.674 178.330 -1.656 RESID 29 (E): CA 59.750 59.750 59.139 0.611 RESID 29 (E): CB 29.470 29.470 29.570 -0.100 RESID 29 (E): H 7.512 7.512 7.699 -0.187 RESID 30 (V): N 119.480 119.480 119.365 0.115 RESID 30 (V): HA 3.377 3.377 3.698 -0.321 RESID 30 (V): C 179.241 179.241 177.755 1.486 RESID 30 (V): CA 66.660 66.660 65.760 0.900 RESID 30 (V): CB 31.070 31.070 31.345 -0.275 RESID 30 (V): H 7.492 7.492 7.577 -0.085 RESID 31 (M): N 117.220 117.220 118.125 -0.905 RESID 31 (M): HA 3.870 3.870 3.875 -0.005 RESID 31 (M): C 177.936 177.936 178.154 -0.218 RESID 31 (M): CA 57.630 57.630 59.394 -1.764 RESID 31 (M): CB 30.270 30.270 32.264 -1.994 RESID 31 (M): H 8.302 8.302 8.064 0.238 RESID 32 (N): N 116.672 116.672 118.698 -2.026 RESID 32 (N): HA 4.390 4.390 4.439 -0.049 RESID 32 (N): C 176.065 176.065 177.723 -1.658 RESID 32 (N): CA 56.030 56.030 56.662 -0.632 RESID 32 (N): CB 37.710 37.710 38.662 -0.952 RESID 32 (N): H 8.313 8.313 8.370 -0.057 RESID 33 (S): N 117.471 117.471 114.241 3.230 RESID 33 (S): HA 4.150 4.150 4.288 -0.138 RESID 33 (S): C 178.806 178.806 175.603 3.203 RESID 33 (S): CA 62.950 62.950 60.786 2.164 RESID 33 (S): CB 62.600 62.600 63.373 -0.773 RESID 33 (S): H 7.851 7.851 7.700 0.151 RESID 34 (L): N 122.839 122.839 119.533 3.306 RESID 34 (L): HA 3.879 3.879 4.325 -0.446 RESID 34 (L): C 177.892 177.892 177.597 0.295 RESID 34 (L): CA 57.630 57.630 56.112 1.518 RESID 34 (L): CB 40.800 40.800 42.583 -1.783 RESID 34 (L): H 8.128 8.128 7.432 0.696 RESID 35 (Y): N 116.666 116.666 119.940 -3.274 RESID 35 (Y): HA 4.610 4.610 4.384 0.226 RESID 35 (Y): C 179.067 179.067 176.369 2.698 RESID 35 (Y): CA 57.890 57.890 60.741 -2.851 RESID 35 (Y): CB 37.710 37.710 40.512 -2.802 RESID 35 (Y): H 7.924 7.924 8.095 -0.171 RESID 36 (S): N 114.801 114.801 110.500 4.301 RESID 36 (S): HA 4.080 4.080 4.523 -0.443 RESID 36 (S): C 177.283 177.283 175.526 1.757 RESID 36 (S): CA 60.519 60.519 58.090 2.429 RESID 36 (S): CB 64.240 64.240 65.851 -1.611 RESID 36 (S): H 7.715 7.715 8.625 -0.910 RESID 37 (G): N 109.803 109.803 111.937 -2.134 RESID 37 (G): C 175.978 175.978 172.720 3.258 RESID 37 (G): CA 45.678 45.678 45.148 0.530 RESID 37 (G): H 8.017 8.017 7.960 0.057 RESID 38 (D): N 120.613 120.613 118.787 1.826 RESID 38 (D): HA 5.025 5.025 5.009 0.016 RESID 38 (D): C 173.368 173.368 174.704 -1.336 RESID 38 (D): CA 50.720 50.720 51.823 -1.103 RESID 38 (D): CB 41.420 41.420 43.062 -1.641 RESID 38 (D): H 8.006 8.006 8.095 -0.089 RESID 39 (P): HA 4.340 4.340 4.330 0.010 RESID 39 (P): CA 63.750 63.750 64.343 -0.593 RESID 39 (P): CB 32.130 32.130 32.084 0.046 RESID 40 (Q): N 115.056 115.056 114.479 0.577 RESID 40 (Q): HA 4.280 4.280 4.339 -0.059 RESID 40 (Q): C 177.066 177.066 176.458 0.608 RESID 40 (Q): CA 54.710 54.710 55.184 -0.474 RESID 40 (Q): CB 28.680 28.680 28.760 -0.080 RESID 40 (Q): H 8.237 8.237 8.309 -0.072 RESID 41 (D): N 122.839 122.839 121.843 0.996 RESID 41 (D): HA 4.313 4.313 4.612 -0.299 RESID 41 (D): C 175.804 175.804 177.241 -1.437 RESID 41 (D): CA 55.240 55.240 54.198 1.042 RESID 41 (D): CB 42.220 42.220 42.791 -0.571 RESID 41 (D): H 7.211 7.211 7.793 -0.582 RESID 42 (Q): N 124.547 124.547 122.665 1.882 RESID 42 (Q): HA 3.860 3.860 4.017 -0.157 RESID 42 (Q): C 177.196 177.196 177.899 -0.703 RESID 42 (Q): CA 59.220 59.220 59.353 -0.133 RESID 42 (Q): CB 28.400 28.400 29.057 -0.657 RESID 42 (Q): H 8.719 8.719 8.822 -0.103 RESID 43 (L): N 118.960 118.960 118.979 -0.019 RESID 43 (L): HA 3.685 3.685 3.999 -0.314 RESID 43 (L): C 178.066 178.066 178.427 -0.361 RESID 43 (L): CA 57.360 57.360 57.543 -0.183 RESID 43 (L): CB 40.390 40.390 41.657 -1.267 RESID 43 (L): H 8.206 8.206 8.451 -0.245 RESID 44 (A): N 121.666 121.666 122.658 -0.992 RESID 44 (A): HA 3.879 3.879 4.143 -0.264 RESID 44 (A): C 178.327 178.327 179.681 -1.354 RESID 44 (A): CA 54.710 54.710 54.907 -0.197 RESID 44 (A): CB 18.580 18.580 18.211 0.369 RESID 44 (A): H 7.402 7.402 7.613 -0.211 RESID 45 (V): N 118.589 118.589 119.905 -1.316 RESID 45 (V): HA 3.660 3.660 3.525 0.135 RESID 45 (V): C 179.893 179.893 177.746 2.147 RESID 45 (V): CA 66.400 66.400 66.878 -0.478 RESID 45 (V): CB 32.131 32.131 31.568 0.563 RESID 45 (V): H 8.449 8.449 8.562 -0.113 RESID 46 (A): N 121.006 121.006 122.412 -1.406 RESID 46 (A): HA 4.130 4.130 3.675 0.455 RESID 46 (A): C 179.110 179.110 178.981 0.129 RESID 46 (A): CA 54.970 54.970 55.021 -0.051 RESID 46 (A): CB 19.110 19.110 17.111 1.999 RESID 46 (A): H 7.654 7.654 7.977 -0.323 RESID 47 (Y): N 119.140 119.140 119.953 -0.813 RESID 47 (Y): HA 3.750 3.750 3.967 -0.217 RESID 47 (Y): C 179.328 179.328 177.364 1.964 RESID 47 (Y): CA 61.880 61.880 61.741 0.139 RESID 47 (Y): CB 38.500 38.500 38.261 0.239 RESID 47 (Y): H 8.077 8.077 7.860 0.217 RESID 48 (H): N 116.422 116.422 118.736 -2.314 RESID 48 (H): HA 4.100 4.100 3.999 0.101 RESID 48 (H): C 178.023 178.023 177.652 0.371 RESID 48 (H): CA 60.020 60.020 59.764 0.256 RESID 48 (H): CB 28.940 28.940 29.978 -1.038 RESID 48 (H): H 8.326 8.326 8.471 -0.145 RESID 49 (L): N 120.974 120.974 120.095 0.879 RESID 49 (L): HA 4.155 4.155 4.158 -0.003 RESID 49 (L): C 177.417 177.417 179.645 -2.228 RESID 49 (L): CA 57.890 57.890 57.858 0.032 RESID 49 (L): CB 41.960 41.960 41.572 0.388 RESID 49 (L): H 8.237 8.237 8.457 -0.220 RESID 50 (I): N 119.715 119.715 119.709 0.006 RESID 50 (I): HA 3.620 3.620 3.595 0.025 RESID 50 (I): C 179.502 179.502 177.742 1.760 RESID 50 (I): CA 65.060 65.060 65.362 -0.302 RESID 50 (I): CB 37.970 37.970 37.910 0.061 RESID 50 (I): H 7.543 7.543 8.260 -0.717 RESID 51 (I): N 117.995 117.995 121.844 -3.849 RESID 51 (I): HA 3.540 3.540 3.439 0.101 RESID 51 (I): C 179.197 179.197 177.953 1.244 RESID 51 (I): CA 63.740 63.740 65.106 -1.367 RESID 51 (I): CB 36.650 36.650 36.297 0.353 RESID 51 (I): H 7.475 7.475 8.330 -0.855 RESID 52 (D): N 121.642 121.642 119.966 1.676 RESID 52 (D): HA 4.440 4.440 4.307 0.133 RESID 52 (D): C 179.197 179.197 178.772 0.425 RESID 52 (D): CA 57.100 57.100 57.813 -0.713 RESID 52 (D): CB 40.300 40.300 40.147 0.153 RESID 52 (D): H 8.559 8.559 8.404 0.155 RESID 53 (N): N 117.131 117.131 119.515 -2.384 RESID 53 (N): HA 4.610 4.610 4.473 0.137 RESID 53 (N): C 178.545 178.545 177.803 0.742 RESID 53 (N): CA 54.700 54.700 56.303 -1.603 RESID 53 (N): CB 38.700 38.700 38.935 -0.235 RESID 53 (N): H 8.106 8.106 8.220 -0.114 RESID 54 (R): N 119.929 119.929 120.394 -0.465 RESID 54 (R): HA 4.120 4.120 4.045 0.075 RESID 54 (R): C 176.892 176.892 178.380 -1.488 RESID 54 (R): CA 58.160 58.160 59.084 -0.924 RESID 54 (R): CB 30.270 30.270 30.334 -0.064 RESID 54 (R): H 7.797 7.797 8.211 -0.414 RESID 55 (R): N 119.227 119.227 118.472 0.755 RESID 55 (R): HA 4.174 4.174 4.229 -0.055 RESID 55 (R): C 175.108 175.108 178.269 -3.161 RESID 55 (R): CA 61.880 61.880 58.152 3.728 RESID 55 (R): CB 32.660 32.660 30.418 2.242 RESID 55 (R): H 7.857 7.857 8.030 -0.173 RESID 56 (I): N 116.676 116.676 118.373 -1.697 RESID 56 (I): HA 4.010 4.010 4.031 -0.021 RESID 56 (I): C 176.065 176.065 176.676 -0.611 RESID 56 (I): CA 62.140 62.140 61.755 0.385 RESID 56 (I): CB 38.240 38.240 38.480 -0.240 RESID 56 (I): H 8.317 8.317 8.197 0.120 RESID 57 (M): N 122.058 122.058 118.862 3.196 RESID 57 (M): HA 4.420 4.420 4.064 0.356 RESID 57 (M): C 177.283 177.283 174.399 2.884 RESID 57 (M): CA 56.030 56.030 56.088 -0.058 RESID 57 (M): CB 32.515 32.515 30.897 1.618 RESID 57 (M): H 8.177 8.177 7.784 0.393 RESID 58 (N): N 118.892 118.892 114.394 4.498 RESID 58 (N): HA 4.690 4.690 4.347 0.343 RESID 58 (N): C 176.500 176.500 174.909 1.591 RESID 58 (N): CA 53.653 53.653 54.186 -0.533 RESID 58 (N): CB 38.770 38.770 38.519 0.251 RESID 58 (N): H 8.238 8.238 8.238 -0.000 RESID 59 (Q): N 120.456 120.456 121.785 -1.329 RESID 59 (Q): HA 4.310 4.310 4.355 -0.045 RESID 59 (Q): C 175.326 175.326 175.591 -0.265 RESID 59 (Q): CA 56.030 56.030 55.905 0.125 RESID 59 (Q): CB 28.800 28.800 29.434 -0.634 RESID 59 (Q): H 8.196 8.196 8.356 -0.160 RESID 60 (A): N 125.116 125.116 125.025 0.091 RESID 60 (A): HA 4.382 4.382 4.455 -0.073 RESID 60 (A): CA 52.300 52.300 51.953 0.346 RESID 60 (A): CB 19.110 19.110 19.277 -0.167 RESID 60 (A): H 8.293 8.293 8.328 -0.035 RESID 61 (S): N 115.686 115.686 114.877 0.809 RESID 61 (S): HA 4.470 4.470 4.300 0.170 RESID 61 (S): C 175.674 175.674 174.410 1.264 RESID 61 (S): CA 58.160 58.160 59.039 -0.879 RESID 61 (S): CB 63.740 63.740 63.235 0.505 RESID 61 (S): H 8.290 8.290 8.492 -0.202 N HA C CA CB H RESID 3 (H): 0.759 -0.053 -0.299 -1.853 0.901 -0.188 RESID 4 (M): 4.721 0.066 -1.772 -2.673 0.984 0.692 RESID 5 (S): 3.201 0.252 3.081 -2.645 0.901 0.413 RESID 6 (Y): 4.430 -0.226 -1.599 -0.127 -1.419 0.428 RESID 7 (D): 0.941 -0.170 -2.397 -0.814 -1.818 -0.153 RESID 8 (A): -2.145 0.069 -2.028 -1.679 0.087 -0.401 RESID 9 (N): 0.644 0.085 1.243 -0.077 0.367 0.295 RESID 10 (V): -1.036 0.352 0.113 -1.807 0.141 0.140 RESID 11 (I): -0.665 -0.110 2.241 -0.187 -3.990 0.046 RESID 12 (D): 5.041 -0.208 -0.666 -0.217 -0.500 0.014 RESID 13 (D): 1.749 -0.049 -2.212 0.683 -0.050 -0.189 RESID 14 (E): 0.764 -0.002 -0.034 0.323 -0.383 -0.512 RESID 15 (A): 1.205 0.016 -0.335 -0.042 0.594 0.753 RESID 16 (V): -1.757 0.014 1.639 0.702 0.135 -0.544 RESID 17 (K): -0.417 0.042 -0.793 0.251 -0.172 -0.042 RESID 18 (E): 1.314 0.038 -0.319 0.586 -0.091 -0.116 RESID 19 (V): 0.749 -0.139 0.772 1.219 0.297 -0.508 RESID 20 (C): -1.143 0.241 1.827 0.790 -0.403 0.251 RESID 21 (E): -1.250 -0.080 -0.315 1.159 -0.272 0.364 RESID 22 (K): -0.104 -0.196 1.422 0.268 0.259 -0.277 RESID 23 (F): -3.230 -0.262 3.511 0.790 -1.147 0.581 RESID 24 (E): 3.657 -0.007 1.610 -0.537 -0.576 -0.301 RESID 25 (C): -2.380 0.629 0.120 -2.801 0.369 0.401 RESID 26 (T): -5.074 0.219 -2.220 -1.215 1.974 -0.693 RESID 27 (E): -2.084 -0.400 -1.801 -0.008 -0.298 0.301 RESID 28 (S): -1.743 -0.085 2.136 0.337 -0.335 -0.187 RESID 29 (E): 0.558 -0.114 -1.656 0.611 -0.100 -0.187 RESID 30 (V): 0.115 -0.321 1.486 0.900 -0.275 -0.085 RESID 31 (M): -0.905 -0.005 -0.218 -1.764 -1.994 0.238 RESID 32 (N): -2.026 -0.049 -1.658 -0.632 -0.952 -0.057 RESID 33 (S): 3.230 -0.138 3.203 2.164 -0.773 0.151 RESID 34 (L): 3.306 -0.446 0.295 1.518 -1.783 0.696 RESID 35 (Y): -3.274 0.226 2.698 -2.851 -2.802 -0.171 RESID 36 (S): 4.301 -0.443 1.757 2.429 -1.611 -0.910 RESID 37 (G): -2.134 ----- 3.258 0.530 ----- 0.057 RESID 38 (D): 1.826 0.016 -1.336 -1.103 -1.641 -0.089 RESID 39 (P): ----- 0.010 ----- -0.593 0.046 ----- RESID 40 (Q): 0.577 -0.059 0.608 -0.474 -0.080 -0.072 RESID 41 (D): 0.996 -0.299 -1.437 1.042 -0.571 -0.582 RESID 42 (Q): 1.882 -0.157 -0.703 -0.133 -0.657 -0.103 RESID 43 (L): -0.019 -0.314 -0.361 -0.183 -1.267 -0.245 RESID 44 (A): -0.992 -0.264 -1.354 -0.197 0.369 -0.211 RESID 45 (V): -1.316 0.135 2.147 -0.478 0.563 -0.113 RESID 46 (A): -1.406 0.455 0.129 -0.051 1.999 -0.323 RESID 47 (Y): -0.813 -0.217 1.964 0.139 0.239 0.217 RESID 48 (H): -2.314 0.101 0.371 0.256 -1.038 -0.145 RESID 49 (L): 0.879 -0.003 -2.228 0.032 0.388 -0.220 RESID 50 (I): 0.006 0.025 1.760 -0.302 0.061 -0.717 RESID 51 (I): -3.849 0.101 1.244 -1.367 0.353 -0.855 RESID 52 (D): 1.676 0.133 0.425 -0.713 0.153 0.155 RESID 53 (N): -2.384 0.137 0.742 -1.603 -0.235 -0.114 RESID 54 (R): -0.465 0.075 -1.488 -0.924 -0.064 -0.414 RESID 55 (R): 0.755 -0.055 -3.161 3.728 2.242 -0.173 RESID 56 (I): -1.697 -0.021 -0.611 0.385 -0.240 0.120 RESID 57 (M): 3.196 0.356 2.884 -0.058 1.618 0.393 RESID 58 (N): 4.498 0.343 1.591 -0.533 0.251 -0.000 RESID 59 (Q): -1.329 -0.045 -0.265 0.125 -0.634 -0.160 RESID 60 (A): 0.091 -0.073 ----- 0.346 -0.167 -0.035 RESID 61 (S): 0.809 0.170 1.264 -0.879 0.505 -0.202 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 58 Average Difference: -0.171 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 61 Average Difference: 0.012 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.697 ppm Count: 57 Average Difference: -0.250 +/- 1.693 ppm DATA CS_STAT_INFO CA RMS: 1.229 ppm Count: 60 Average Difference: 0.180 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 59 Average Difference: 0.216 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 58 Average Difference: 0.062 +/- 0.368 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.645 -0.215 RESID 2 (P): CA 62.947 62.947 63.314 -0.367 RESID 2 (P): CB 32.130 32.130 32.119 0.011 RESID 3 (H): N 119.985 119.985 119.191 0.794 RESID 3 (H): HA 4.606 4.606 4.743 -0.137 RESID 3 (H): C 176.587 176.587 175.578 1.009 RESID 3 (H): CA 56.185 56.185 56.237 -0.052 RESID 3 (H): CB 30.471 30.471 31.291 -0.820 RESID 3 (H): H 8.526 8.526 8.153 0.373 RESID 4 (M): N 122.338 122.338 121.588 0.750 RESID 4 (M): HA 4.448 4.448 3.767 0.681 RESID 4 (M): C 175.108 175.108 176.291 -1.183 RESID 4 (M): CA 55.562 55.562 57.614 -2.052 RESID 4 (M): CB 33.141 33.141 31.737 1.404 RESID 4 (M): H 8.337 8.337 8.106 0.231 RESID 5 (S): N 116.990 116.990 115.659 1.331 RESID 5 (S): HA 4.400 4.400 4.089 0.311 RESID 5 (S): C 177.979 177.979 174.540 3.439 RESID 5 (S): CA 58.039 58.039 60.539 -2.500 RESID 5 (S): CB 63.797 63.797 63.186 0.611 RESID 5 (S): H 8.330 8.330 7.968 0.362 RESID 6 (Y): N 122.027 122.027 117.768 4.259 RESID 6 (Y): HA 4.510 4.510 4.446 0.064 RESID 6 (Y): C 174.060 174.060 176.123 -2.063 RESID 6 (Y): CA 57.800 57.800 57.854 -0.054 RESID 6 (Y): CB 38.685 38.685 38.171 0.514 RESID 6 (Y): H 8.201 8.201 7.566 0.635 RESID 7 (D): N 122.439 122.439 120.422 2.017 RESID 7 (D): HA 4.549 4.549 4.798 -0.249 RESID 7 (D): C 175.150 175.150 176.752 -1.602 RESID 7 (D): CA 53.640 53.640 53.467 0.173 RESID 7 (D): CB 41.300 41.300 43.068 -1.768 RESID 7 (D): H 8.119 8.119 7.712 0.407 RESID 8 (A): N 124.655 124.655 129.390 -4.735 RESID 8 (A): HA 4.230 4.230 4.075 0.155 RESID 8 (A): C 175.935 175.935 177.693 -1.758 RESID 8 (A): CA 52.893 52.893 54.251 -1.358 RESID 8 (A): CB 18.850 18.850 18.778 0.072 RESID 8 (A): H 8.235 8.235 8.841 -0.606 RESID 9 (N): N 116.133 116.133 116.252 -0.119 RESID 9 (N): HA 4.690 4.690 4.145 0.545 RESID 9 (N): C 177.718 177.718 175.198 2.520 RESID 9 (N): CA 53.800 53.800 54.633 -0.833 RESID 9 (N): CB 38.770 38.770 39.764 -0.994 RESID 9 (N): H 8.417 8.417 8.426 -0.009 RESID 10 (V): N 119.557 119.557 112.275 7.282 RESID 10 (V): HA 4.177 4.177 4.349 -0.172 RESID 10 (V): C 174.930 174.930 173.855 1.075 RESID 10 (V): CA 61.880 61.880 60.944 0.936 RESID 10 (V): CB 32.660 32.660 34.829 -2.169 RESID 10 (V): H 7.859 7.859 7.433 0.426 RESID 11 (I): N 126.561 126.561 122.164 4.397 RESID 11 (I): HA 4.040 4.040 4.315 -0.275 RESID 11 (I): C 175.935 175.935 174.623 1.312 RESID 11 (I): CA 59.500 59.500 59.951 -0.451 RESID 11 (I): CB 37.700 37.700 41.855 -4.155 RESID 11 (I): H 8.283 8.283 7.941 0.342 RESID 12 (D): N 128.161 128.161 124.274 3.887 RESID 12 (D): HA 4.730 4.730 4.765 -0.035 RESID 12 (D): C 174.891 174.891 176.528 -1.637 RESID 12 (D): CA 53.427 53.427 53.882 -0.455 RESID 12 (D): CB 42.220 42.220 41.708 0.512 RESID 12 (D): H 8.477 8.477 8.776 -0.299 RESID 13 (D): N 127.435 127.435 127.700 -0.265 RESID 13 (D): HA 4.316 4.316 4.317 -0.001 RESID 13 (D): C 175.369 175.369 177.677 -2.308 RESID 13 (D): CA 57.600 57.600 56.966 0.634 RESID 13 (D): CB 41.160 41.160 41.482 -0.322 RESID 13 (D): H 8.698 8.698 8.870 -0.172 RESID 14 (E): N 119.796 119.796 119.293 0.503 RESID 14 (E): HA 4.035 4.035 4.008 0.027 RESID 14 (E): C 178.588 178.588 178.068 0.520 RESID 14 (E): CA 59.500 59.500 59.236 0.264 RESID 14 (E): CB 28.900 28.900 29.593 -0.694 RESID 14 (E): H 8.205 8.205 8.542 -0.337 RESID 15 (A): N 124.156 124.156 123.091 1.065 RESID 15 (A): HA 4.176 4.176 4.083 0.093 RESID 15 (A): C 179.502 179.502 179.753 -0.251 RESID 15 (A): CA 55.000 55.000 55.207 -0.207 RESID 15 (A): CB 18.900 18.900 18.201 0.699 RESID 15 (A): H 8.473 8.473 7.758 0.715 RESID 16 (V): N 117.585 117.585 118.390 -0.805 RESID 16 (V): HA 3.534 3.534 3.715 -0.181 RESID 16 (V): C 179.545 179.545 178.115 1.430 RESID 16 (V): CA 68.000 68.000 66.662 1.338 RESID 16 (V): CB 31.600 31.600 31.047 0.553 RESID 16 (V): H 8.181 8.181 8.418 -0.237 RESID 17 (K): N 119.377 119.377 120.736 -1.359 RESID 17 (K): HA 3.956 3.956 3.957 -0.001 RESID 17 (K): C 178.197 178.197 178.668 -0.471 RESID 17 (K): CA 60.020 60.020 59.358 0.662 RESID 17 (K): CB 32.130 32.130 31.946 0.184 RESID 17 (K): H 8.001 8.001 8.177 -0.176 RESID 18 (E): N 120.395 120.395 118.987 1.408 RESID 18 (E): HA 4.140 4.140 4.067 0.073 RESID 18 (E): C 178.849 178.849 179.237 -0.388 RESID 18 (E): CA 59.800 59.800 59.341 0.459 RESID 18 (E): CB 29.493 29.493 29.499 -0.006 RESID 18 (E): H 7.943 7.943 8.055 -0.112 RESID 19 (V): N 121.088 121.088 120.188 0.900 RESID 19 (V): HA 3.650 3.650 3.736 -0.086 RESID 19 (V): C 179.415 179.415 178.244 1.171 RESID 19 (V): CA 67.980 67.980 67.100 0.881 RESID 19 (V): CB 31.600 31.600 31.369 0.231 RESID 19 (V): H 8.335 8.335 8.567 -0.232 RESID 20 (C): N 117.290 117.290 119.836 -2.546 RESID 20 (C): HA 4.680 4.680 3.971 0.709 RESID 20 (C): C 178.110 178.110 176.117 1.993 RESID 20 (C): CA 63.200 63.200 63.654 -0.454 RESID 20 (C): CB 26.800 26.800 27.417 -0.617 RESID 20 (C): H 8.434 8.434 8.299 0.135 RESID 21 (E): N 118.195 118.195 118.424 -0.229 RESID 21 (E): HA 4.139 4.139 4.222 -0.083 RESID 21 (E): C 178.153 178.153 177.923 0.230 RESID 21 (E): CA 59.750 59.750 58.224 1.526 RESID 21 (E): CB 29.500 29.500 29.439 0.061 RESID 21 (E): H 7.972 7.972 7.783 0.189 RESID 22 (K): N 119.095 119.095 119.614 -0.519 RESID 22 (K): HA 4.005 4.005 4.200 -0.195 RESID 22 (K): C 179.371 179.371 178.032 1.339 RESID 22 (K): CA 58.700 58.700 57.966 0.734 RESID 22 (K): CB 32.920 32.920 32.709 0.211 RESID 22 (K): H 8.071 8.071 8.467 -0.396 RESID 23 (F): N 114.252 114.252 118.101 -3.849 RESID 23 (F): HA 4.430 4.430 4.578 -0.148 RESID 23 (F): C 178.197 178.197 174.522 3.675 RESID 23 (F): CA 58.430 58.430 58.299 0.131 RESID 23 (F): CB 38.770 38.770 40.257 -1.487 RESID 23 (F): H 8.491 8.491 7.952 0.539 RESID 24 (E): N 119.819 119.819 117.755 2.064 RESID 24 (E): HA 4.070 4.070 3.989 0.081 RESID 24 (E): C 177.457 177.457 175.135 2.322 RESID 24 (E): CA 56.830 56.830 57.144 -0.314 RESID 24 (E): CB 26.800 26.800 27.277 -0.478 RESID 24 (E): H 7.867 7.867 8.254 -0.387 RESID 25 (C): N 114.633 114.633 120.162 -5.529 RESID 25 (C): HA 5.387 5.387 4.896 0.491 RESID 25 (C): C 174.760 174.760 173.279 1.481 RESID 25 (C): CA 54.761 54.761 57.108 -2.347 RESID 25 (C): CB 31.600 31.600 29.497 2.103 RESID 25 (C): H 8.156 8.156 8.752 -0.596 RESID 26 (T): N 109.312 109.312 112.423 -3.111 RESID 26 (T): HA 4.770 4.770 4.780 -0.010 RESID 26 (T): C 173.499 173.499 174.612 -1.113 RESID 26 (T): CA 60.723 60.723 60.434 0.289 RESID 26 (T): CB 72.000 72.000 71.949 0.051 RESID 26 (T): H 8.460 8.460 7.909 0.551 RESID 27 (E): N 122.233 122.233 123.704 -1.471 RESID 27 (E): HA 3.510 3.510 3.919 -0.409 RESID 27 (E): C 176.544 176.544 178.192 -1.648 RESID 27 (E): CA 60.550 60.550 60.841 -0.291 RESID 27 (E): CB 28.950 28.950 29.393 -0.443 RESID 27 (E): H 9.327 9.327 9.077 0.250 RESID 28 (S): N 112.925 112.925 113.962 -1.037 RESID 28 (S): HA 4.062 4.062 4.174 -0.112 RESID 28 (S): C 178.545 178.545 176.373 2.172 RESID 28 (S): CA 61.350 61.350 61.035 0.315 RESID 28 (S): CB 62.400 62.400 62.571 -0.171 RESID 28 (S): H 8.320 8.320 8.425 -0.105 RESID 29 (E): N 121.736 121.736 122.527 -0.791 RESID 29 (E): HA 3.990 3.990 4.115 -0.125 RESID 29 (E): C 176.674 176.674 178.914 -2.240 RESID 29 (E): CA 59.750 59.750 58.524 1.226 RESID 29 (E): CB 29.470 29.470 29.446 0.024 RESID 29 (E): H 7.512 7.512 7.534 -0.022 RESID 30 (V): N 119.480 119.480 120.696 -1.216 RESID 30 (V): HA 3.377 3.377 3.515 -0.138 RESID 30 (V): C 179.241 179.241 178.226 1.015 RESID 30 (V): CA 66.660 66.660 66.730 -0.070 RESID 30 (V): CB 31.070 31.070 31.765 -0.695 RESID 30 (V): H 7.492 7.492 8.272 -0.780 RESID 31 (M): N 117.220 117.220 117.682 -0.462 RESID 31 (M): HA 3.870 3.870 3.830 0.040 RESID 31 (M): C 177.936 177.936 178.250 -0.314 RESID 31 (M): CA 57.630 57.630 59.570 -1.940 RESID 31 (M): CB 30.270 30.270 32.303 -2.033 RESID 31 (M): H 8.302 8.302 8.448 -0.146 RESID 32 (N): N 116.672 116.672 119.117 -2.445 RESID 32 (N): HA 4.390 4.390 4.480 -0.090 RESID 32 (N): C 176.065 176.065 178.118 -2.053 RESID 32 (N): CA 56.030 56.030 56.981 -0.951 RESID 32 (N): CB 37.710 37.710 38.599 -0.889 RESID 32 (N): H 8.313 8.313 8.382 -0.069 RESID 33 (S): N 117.471 117.471 115.244 2.227 RESID 33 (S): HA 4.150 4.150 4.208 -0.058 RESID 33 (S): C 178.806 178.806 175.428 3.378 RESID 33 (S): CA 62.950 62.950 61.081 1.869 RESID 33 (S): CB 62.600 62.600 63.145 -0.545 RESID 33 (S): H 7.851 7.851 7.914 -0.063 RESID 34 (L): N 122.839 122.839 119.226 3.613 RESID 34 (L): HA 3.879 3.879 4.142 -0.263 RESID 34 (L): C 177.892 177.892 177.531 0.361 RESID 34 (L): CA 57.630 57.630 56.548 1.082 RESID 34 (L): CB 40.800 40.800 42.456 -1.655 RESID 34 (L): H 8.128 8.128 7.334 0.794 RESID 35 (Y): N 116.666 116.666 118.088 -1.422 RESID 35 (Y): HA 4.610 4.610 4.546 0.064 RESID 35 (Y): C 179.067 179.067 175.824 3.243 RESID 35 (Y): CA 57.890 57.890 59.539 -1.649 RESID 35 (Y): CB 37.710 37.710 41.857 -4.147 RESID 35 (Y): H 7.924 7.924 7.860 0.064 RESID 36 (S): N 114.801 114.801 112.079 2.722 RESID 36 (S): HA 4.080 4.080 4.473 -0.394 RESID 36 (S): C 177.283 177.283 175.661 1.622 RESID 36 (S): CA 60.519 60.519 58.042 2.477 RESID 36 (S): CB 64.240 64.240 65.689 -1.449 RESID 36 (S): H 7.715 7.715 8.461 -0.746 RESID 37 (G): N 109.803 109.803 111.837 -2.034 RESID 37 (G): C 175.978 175.978 172.782 3.196 RESID 37 (G): CA 45.678 45.678 45.144 0.534 RESID 37 (G): H 8.017 8.017 8.114 -0.097 RESID 38 (D): N 120.613 120.613 118.722 1.891 RESID 38 (D): HA 5.025 5.025 4.965 0.060 RESID 38 (D): C 173.368 173.368 174.587 -1.219 RESID 38 (D): CA 50.720 50.720 52.020 -1.300 RESID 38 (D): CB 41.420 41.420 42.975 -1.555 RESID 38 (D): H 8.006 8.006 8.027 -0.021 RESID 39 (P): HA 4.340 4.340 4.269 0.071 RESID 39 (P): CA 63.750 63.750 64.302 -0.552 RESID 39 (P): CB 32.130 32.130 32.039 0.091 RESID 40 (Q): N 115.056 115.056 114.500 0.556 RESID 40 (Q): HA 4.280 4.280 4.242 0.038 RESID 40 (Q): C 177.066 177.066 176.183 0.883 RESID 40 (Q): CA 54.710 54.710 55.675 -0.965 RESID 40 (Q): CB 28.680 28.680 28.982 -0.302 RESID 40 (Q): H 8.237 8.237 8.069 0.168 RESID 41 (D): N 122.839 122.839 121.760 1.079 RESID 41 (D): HA 4.313 4.313 4.518 -0.205 RESID 41 (D): C 175.804 175.804 177.354 -1.550 RESID 41 (D): CA 55.240 55.240 54.204 1.036 RESID 41 (D): CB 42.220 42.220 42.543 -0.323 RESID 41 (D): H 7.211 7.211 7.742 -0.531 RESID 42 (Q): N 124.547 124.547 122.925 1.622 RESID 42 (Q): HA 3.860 3.860 4.058 -0.198 RESID 42 (Q): C 177.196 177.196 177.728 -0.532 RESID 42 (Q): CA 59.220 59.220 59.356 -0.136 RESID 42 (Q): CB 28.400 28.400 28.794 -0.394 RESID 42 (Q): H 8.719 8.719 8.848 -0.129 RESID 43 (L): N 118.960 118.960 118.675 0.285 RESID 43 (L): HA 3.685 3.685 3.875 -0.190 RESID 43 (L): C 178.066 178.066 178.444 -0.378 RESID 43 (L): CA 57.360 57.360 57.019 0.341 RESID 43 (L): CB 40.390 40.390 41.279 -0.889 RESID 43 (L): H 8.206 8.206 8.477 -0.271 RESID 44 (A): N 121.666 121.666 122.824 -1.158 RESID 44 (A): HA 3.879 3.879 4.098 -0.219 RESID 44 (A): C 178.327 178.327 179.535 -1.208 RESID 44 (A): CA 54.710 54.710 54.836 -0.126 RESID 44 (A): CB 18.580 18.580 18.199 0.381 RESID 44 (A): H 7.402 7.402 7.561 -0.159 RESID 45 (V): N 118.589 118.589 120.211 -1.622 RESID 45 (V): HA 3.660 3.660 3.566 0.094 RESID 45 (V): C 179.893 179.893 177.750 2.143 RESID 45 (V): CA 66.400 66.400 66.827 -0.427 RESID 45 (V): CB 32.131 32.131 31.662 0.469 RESID 45 (V): H 8.449 8.449 8.616 -0.167 RESID 46 (A): N 121.006 121.006 122.371 -1.365 RESID 46 (A): HA 4.130 4.130 3.749 0.381 RESID 46 (A): C 179.110 179.110 178.926 0.184 RESID 46 (A): CA 54.970 54.970 55.066 -0.096 RESID 46 (A): CB 19.110 19.110 17.131 1.979 RESID 46 (A): H 7.654 7.654 7.984 -0.330 RESID 47 (Y): N 119.140 119.140 119.779 -0.639 RESID 47 (Y): HA 3.750 3.750 3.947 -0.197 RESID 47 (Y): C 179.328 179.328 177.401 1.927 RESID 47 (Y): CA 61.880 61.880 61.885 -0.005 RESID 47 (Y): CB 38.500 38.500 38.312 0.188 RESID 47 (Y): H 8.077 8.077 7.920 0.157 RESID 48 (H): N 116.422 116.422 118.755 -2.333 RESID 48 (H): HA 4.100 4.100 4.068 0.032 RESID 48 (H): C 178.023 178.023 177.593 0.430 RESID 48 (H): CA 60.020 60.020 60.012 0.008 RESID 48 (H): CB 28.940 28.940 30.487 -1.547 RESID 48 (H): H 8.326 8.326 8.383 -0.057 RESID 49 (L): N 120.974 120.974 120.136 0.838 RESID 49 (L): HA 4.155 4.155 3.927 0.228 RESID 49 (L): C 177.417 177.417 179.195 -1.778 RESID 49 (L): CA 57.890 57.890 57.909 -0.019 RESID 49 (L): CB 41.960 41.960 41.750 0.210 RESID 49 (L): H 8.237 8.237 8.339 -0.102 RESID 50 (I): N 119.715 119.715 119.645 0.070 RESID 50 (I): HA 3.620 3.620 3.526 0.094 RESID 50 (I): C 179.502 179.502 177.855 1.647 RESID 50 (I): CA 65.060 65.060 65.623 -0.562 RESID 50 (I): CB 37.970 37.970 37.821 0.149 RESID 50 (I): H 7.543 7.543 8.481 -0.938 RESID 51 (I): N 117.995 117.995 121.347 -3.352 RESID 51 (I): HA 3.540 3.540 3.392 0.148 RESID 51 (I): C 179.197 179.197 177.385 1.812 RESID 51 (I): CA 63.740 63.740 65.838 -2.098 RESID 51 (I): CB 36.650 36.650 37.355 -0.705 RESID 51 (I): H 7.475 7.475 7.932 -0.457 RESID 52 (D): N 121.642 121.642 119.906 1.736 RESID 52 (D): HA 4.440 4.440 4.174 0.266 RESID 52 (D): C 179.197 179.197 178.484 0.713 RESID 52 (D): CA 57.100 57.100 57.965 -0.865 RESID 52 (D): CB 40.300 40.300 40.678 -0.378 RESID 52 (D): H 8.559 8.559 7.961 0.598 RESID 53 (N): N 117.131 117.131 118.067 -0.936 RESID 53 (N): HA 4.610 4.610 4.414 0.196 RESID 53 (N): C 178.545 178.545 177.794 0.751 RESID 53 (N): CA 54.700 54.700 56.340 -1.640 RESID 53 (N): CB 38.700 38.700 38.695 0.005 RESID 53 (N): H 8.106 8.106 8.062 0.044 RESID 54 (R): N 119.929 119.929 119.757 0.172 RESID 54 (R): HA 4.120 4.120 3.973 0.147 RESID 54 (R): C 176.892 176.892 178.038 -1.146 RESID 54 (R): CA 58.160 58.160 58.746 -0.586 RESID 54 (R): CB 30.270 30.270 30.258 0.012 RESID 54 (R): H 7.797 7.797 8.246 -0.449 RESID 55 (R): N 119.227 119.227 117.619 1.608 RESID 55 (R): HA 4.174 4.174 4.219 -0.045 RESID 55 (R): C 175.108 175.108 178.137 -3.029 RESID 55 (R): CA 61.880 61.880 58.083 3.797 RESID 55 (R): CB 32.660 32.660 30.564 2.096 RESID 55 (R): H 7.857 7.857 8.082 -0.225 RESID 56 (I): N 116.676 116.676 117.168 -0.492 RESID 56 (I): HA 4.010 4.010 4.088 -0.078 RESID 56 (I): C 176.065 176.065 176.615 -0.550 RESID 56 (I): CA 62.140 62.140 62.400 -0.260 RESID 56 (I): CB 38.240 38.240 39.583 -1.343 RESID 56 (I): H 8.317 8.317 8.063 0.254 RESID 57 (M): N 122.058 122.058 117.225 4.833 RESID 57 (M): HA 4.420 4.420 4.677 -0.257 RESID 57 (M): C 177.283 177.283 174.601 2.682 RESID 57 (M): CA 56.030 56.030 53.997 2.033 RESID 57 (M): CB 32.515 32.515 33.290 -0.775 RESID 57 (M): H 8.177 8.177 7.544 0.633 RESID 58 (N): N 118.892 118.892 120.533 -1.641 RESID 58 (N): HA 4.690 4.690 4.751 -0.061 RESID 58 (N): C 176.500 176.500 176.209 0.291 RESID 58 (N): CA 53.653 53.653 53.896 -0.243 RESID 58 (N): CB 38.770 38.770 38.900 -0.130 RESID 58 (N): H 8.238 8.238 8.344 -0.106 RESID 59 (Q): N 120.456 120.456 125.186 -4.730 RESID 59 (Q): HA 4.310 4.310 4.584 -0.274 RESID 59 (Q): C 175.326 175.326 177.064 -1.738 RESID 59 (Q): CA 56.030 56.030 58.483 -2.453 RESID 59 (Q): CB 28.800 28.800 29.041 -0.241 RESID 59 (Q): H 8.196 8.196 8.735 -0.539 RESID 60 (A): N 125.116 125.116 122.850 2.266 RESID 60 (A): HA 4.382 4.382 4.206 0.176 RESID 60 (A): CA 52.300 52.300 54.159 -1.859 RESID 60 (A): CB 19.110 19.110 18.956 0.155 RESID 60 (A): H 8.293 8.293 8.273 0.020 RESID 61 (S): N 115.686 115.686 112.039 3.647 RESID 61 (S): HA 4.470 4.470 4.373 0.097 RESID 61 (S): C 175.674 175.674 175.167 0.507 RESID 61 (S): CA 58.160 58.160 57.947 0.213 RESID 61 (S): CB 63.740 63.740 63.388 0.352 RESID 61 (S): H 8.290 8.290 8.204 0.086 N HA C CA CB H RESID 3 (H): 0.794 -0.137 1.009 -0.052 -0.820 0.373 RESID 4 (M): 0.750 0.681 -1.183 -2.052 1.404 0.231 RESID 5 (S): 1.331 0.311 3.439 -2.500 0.611 0.362 RESID 6 (Y): 4.259 0.064 -2.063 -0.054 0.514 0.635 RESID 7 (D): 2.017 -0.249 -1.602 0.173 -1.768 0.407 RESID 8 (A): -4.735 0.155 -1.758 -1.358 0.072 -0.606 RESID 9 (N): -0.119 0.545 2.520 -0.833 -0.994 -0.009 RESID 10 (V): 7.282 -0.172 1.075 0.936 -2.169 0.426 RESID 11 (I): 4.397 -0.275 1.312 -0.451 -4.155 0.342 RESID 12 (D): 3.887 -0.035 -1.637 -0.455 0.512 -0.299 RESID 13 (D): -0.265 -0.001 -2.308 0.634 -0.322 -0.172 RESID 14 (E): 0.503 0.027 0.520 0.264 -0.694 -0.337 RESID 15 (A): 1.065 0.093 -0.251 -0.207 0.699 0.715 RESID 16 (V): -0.805 -0.181 1.430 1.338 0.553 -0.237 RESID 17 (K): -1.359 -0.001 -0.471 0.662 0.184 -0.176 RESID 18 (E): 1.408 0.073 -0.388 0.459 -0.006 -0.112 RESID 19 (V): 0.900 -0.086 1.171 0.881 0.231 -0.232 RESID 20 (C): -2.546 0.709 1.993 -0.454 -0.617 0.135 RESID 21 (E): -0.229 -0.083 0.230 1.526 0.061 0.189 RESID 22 (K): -0.519 -0.195 1.339 0.734 0.211 -0.396 RESID 23 (F): -3.849 -0.148 3.675 0.131 -1.487 0.539 RESID 24 (E): 2.064 0.081 2.322 -0.314 -0.478 -0.387 RESID 25 (C): -5.529 0.491 1.481 -2.347 2.103 -0.596 RESID 26 (T): -3.111 -0.010 -1.113 0.289 0.051 0.551 RESID 27 (E): -1.471 -0.409 -1.648 -0.291 -0.443 0.250 RESID 28 (S): -1.037 -0.112 2.172 0.315 -0.171 -0.105 RESID 29 (E): -0.791 -0.125 -2.240 1.226 0.024 -0.022 RESID 30 (V): -1.216 -0.138 1.015 -0.070 -0.695 -0.780 RESID 31 (M): -0.462 0.040 -0.314 -1.940 -2.033 -0.146 RESID 32 (N): -2.445 -0.090 -2.053 -0.951 -0.889 -0.069 RESID 33 (S): 2.227 -0.058 3.378 1.869 -0.545 -0.063 RESID 34 (L): 3.613 -0.263 0.361 1.082 -1.655 0.794 RESID 35 (Y): -1.422 0.064 3.243 -1.649 -4.147 0.064 RESID 36 (S): 2.722 -0.394 1.622 2.477 -1.449 -0.746 RESID 37 (G): -2.034 ----- 3.196 0.534 ----- -0.097 RESID 38 (D): 1.891 0.060 -1.219 -1.300 -1.555 -0.021 RESID 39 (P): ----- 0.071 ----- -0.552 0.091 ----- RESID 40 (Q): 0.556 0.038 0.883 -0.965 -0.302 0.168 RESID 41 (D): 1.079 -0.205 -1.550 1.036 -0.323 -0.531 RESID 42 (Q): 1.622 -0.198 -0.532 -0.136 -0.394 -0.129 RESID 43 (L): 0.285 -0.190 -0.378 0.341 -0.889 -0.271 RESID 44 (A): -1.158 -0.219 -1.208 -0.126 0.381 -0.159 RESID 45 (V): -1.622 0.094 2.143 -0.427 0.469 -0.167 RESID 46 (A): -1.365 0.381 0.184 -0.096 1.979 -0.330 RESID 47 (Y): -0.639 -0.197 1.927 -0.005 0.188 0.157 RESID 48 (H): -2.333 0.032 0.430 0.008 -1.547 -0.057 RESID 49 (L): 0.838 0.228 -1.778 -0.019 0.210 -0.102 RESID 50 (I): 0.070 0.094 1.647 -0.562 0.149 -0.938 RESID 51 (I): -3.352 0.148 1.812 -2.098 -0.705 -0.457 RESID 52 (D): 1.736 0.266 0.713 -0.865 -0.378 0.598 RESID 53 (N): -0.936 0.196 0.751 -1.640 0.005 0.044 RESID 54 (R): 0.172 0.147 -1.146 -0.586 0.012 -0.449 RESID 55 (R): 1.608 -0.045 -3.029 3.797 2.096 -0.225 RESID 56 (I): -0.492 -0.078 -0.550 -0.260 -1.343 0.254 RESID 57 (M): 4.833 -0.257 2.682 2.033 -0.775 0.633 RESID 58 (N): -1.641 -0.061 0.291 -0.243 -0.130 -0.106 RESID 59 (Q): -4.730 -0.274 -1.738 -2.453 -0.241 -0.539 RESID 60 (A): 2.266 0.176 ----- -1.859 0.155 0.020 RESID 61 (S): 3.647 0.097 0.507 0.213 0.352 0.086 DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 58 Average Difference: -0.131 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 61 Average Difference: -0.007 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.742 ppm Count: 57 Average Difference: -0.356 +/- 1.721 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 60 Average Difference: 0.126 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 59 Average Difference: 0.352 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 58 Average Difference: 0.036 +/- 0.390 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.466 -0.036 RESID 2 (P): CA 62.947 62.947 62.384 0.563 RESID 2 (P): CB 32.130 32.130 32.714 -0.584 RESID 3 (H): N 119.985 119.985 119.272 0.713 RESID 3 (H): HA 4.606 4.606 4.611 -0.005 RESID 3 (H): C 176.587 176.587 175.648 0.939 RESID 3 (H): CA 56.185 56.185 56.075 0.110 RESID 3 (H): CB 30.471 30.471 30.590 -0.119 RESID 3 (H): H 8.526 8.526 8.384 0.142 RESID 4 (M): N 122.338 122.338 122.549 -0.211 RESID 4 (M): HA 4.448 4.448 4.465 -0.017 RESID 4 (M): C 175.108 175.108 177.233 -2.125 RESID 4 (M): CA 55.562 55.562 54.945 0.617 RESID 4 (M): CB 33.141 33.141 33.721 -0.580 RESID 4 (M): H 8.337 8.337 8.414 -0.077 RESID 5 (S): N 116.990 116.990 117.551 -0.561 RESID 5 (S): HA 4.400 4.400 4.103 0.297 RESID 5 (S): C 177.979 177.979 176.208 1.771 RESID 5 (S): CA 58.039 58.039 61.419 -3.380 RESID 5 (S): CB 63.797 63.797 62.890 0.907 RESID 5 (S): H 8.330 8.330 8.747 -0.417 RESID 6 (Y): N 122.027 122.027 117.160 4.867 RESID 6 (Y): HA 4.510 4.510 4.357 0.153 RESID 6 (Y): C 174.060 174.060 177.457 -3.397 RESID 6 (Y): CA 57.800 57.800 59.221 -1.421 RESID 6 (Y): CB 38.685 38.685 37.312 1.373 RESID 6 (Y): H 8.201 8.201 8.217 -0.016 RESID 7 (D): N 122.439 122.439 120.883 1.556 RESID 7 (D): HA 4.549 4.549 4.415 0.134 RESID 7 (D): C 175.150 175.150 177.567 -2.417 RESID 7 (D): CA 53.640 53.640 55.440 -1.800 RESID 7 (D): CB 41.300 41.300 40.523 0.777 RESID 7 (D): H 8.119 8.119 7.209 0.910 RESID 8 (A): N 124.655 124.655 121.817 2.838 RESID 8 (A): HA 4.230 4.230 3.837 0.393 RESID 8 (A): C 175.935 175.935 179.190 -3.255 RESID 8 (A): CA 52.893 52.893 54.294 -1.401 RESID 8 (A): CB 18.850 18.850 18.853 -0.003 RESID 8 (A): H 8.235 8.235 8.308 -0.073 RESID 9 (N): N 116.133 116.133 116.421 -0.288 RESID 9 (N): HA 4.690 4.690 4.598 0.092 RESID 9 (N): C 177.718 177.718 175.495 2.223 RESID 9 (N): CA 53.800 53.800 54.505 -0.705 RESID 9 (N): CB 38.770 38.770 40.005 -1.235 RESID 9 (N): H 8.417 8.417 7.813 0.604 RESID 10 (V): N 119.557 119.557 117.857 1.700 RESID 10 (V): HA 4.177 4.177 3.720 0.457 RESID 10 (V): C 174.930 174.930 174.493 0.437 RESID 10 (V): CA 61.880 61.880 63.662 -1.782 RESID 10 (V): CB 32.660 32.660 30.679 1.981 RESID 10 (V): H 7.859 7.859 8.036 -0.177 RESID 11 (I): N 126.561 126.561 126.092 0.469 RESID 11 (I): HA 4.040 4.040 4.393 -0.353 RESID 11 (I): C 175.935 175.935 174.627 1.308 RESID 11 (I): CA 59.500 59.500 59.694 -0.194 RESID 11 (I): CB 37.700 37.700 42.961 -5.261 RESID 11 (I): H 8.283 8.283 8.107 0.176 RESID 12 (D): N 128.161 128.161 129.301 -1.140 RESID 12 (D): HA 4.730 4.730 4.836 -0.106 RESID 12 (D): C 174.891 174.891 176.093 -1.202 RESID 12 (D): CA 53.427 53.427 54.775 -1.348 RESID 12 (D): CB 42.220 42.220 41.340 0.880 RESID 12 (D): H 8.477 8.477 8.739 -0.262 RESID 13 (D): N 127.435 127.435 125.525 1.910 RESID 13 (D): HA 4.316 4.316 4.292 0.024 RESID 13 (D): C 175.369 175.369 177.526 -2.157 RESID 13 (D): CA 57.600 57.600 57.322 0.278 RESID 13 (D): CB 41.160 41.160 41.293 -0.133 RESID 13 (D): H 8.698 8.698 8.657 0.041 RESID 14 (E): N 119.796 119.796 120.016 -0.220 RESID 14 (E): HA 4.035 4.035 3.898 0.137 RESID 14 (E): C 178.588 178.588 178.176 0.412 RESID 14 (E): CA 59.500 59.500 59.532 -0.033 RESID 14 (E): CB 28.900 28.900 29.139 -0.239 RESID 14 (E): H 8.205 8.205 8.884 -0.679 RESID 15 (A): N 124.156 124.156 122.457 1.699 RESID 15 (A): HA 4.176 4.176 4.065 0.111 RESID 15 (A): C 179.502 179.502 179.380 0.122 RESID 15 (A): CA 55.000 55.000 54.685 0.314 RESID 15 (A): CB 18.900 18.900 18.051 0.849 RESID 15 (A): H 8.473 8.473 8.140 0.333 RESID 16 (V): N 117.585 117.585 119.509 -1.924 RESID 16 (V): HA 3.534 3.534 3.609 -0.075 RESID 16 (V): C 179.545 179.545 177.936 1.609 RESID 16 (V): CA 68.000 68.000 67.206 0.794 RESID 16 (V): CB 31.600 31.600 31.475 0.125 RESID 16 (V): H 8.181 8.181 8.320 -0.139 RESID 17 (K): N 119.377 119.377 119.794 -0.417 RESID 17 (K): HA 3.956 3.956 3.911 0.045 RESID 17 (K): C 178.197 178.197 178.323 -0.126 RESID 17 (K): CA 60.020 60.020 60.021 -0.001 RESID 17 (K): CB 32.130 32.130 32.206 -0.076 RESID 17 (K): H 8.001 8.001 8.199 -0.198 RESID 18 (E): N 120.395 120.395 119.490 0.905 RESID 18 (E): HA 4.140 4.140 4.052 0.088 RESID 18 (E): C 178.849 178.849 179.037 -0.188 RESID 18 (E): CA 59.800 59.800 59.586 0.214 RESID 18 (E): CB 29.493 29.493 29.662 -0.169 RESID 18 (E): H 7.943 7.943 8.019 -0.076 RESID 19 (V): N 121.088 121.088 119.492 1.596 RESID 19 (V): HA 3.650 3.650 3.757 -0.107 RESID 19 (V): C 179.415 179.415 178.371 1.044 RESID 19 (V): CA 67.980 67.980 67.114 0.866 RESID 19 (V): CB 31.600 31.600 31.493 0.107 RESID 19 (V): H 8.335 8.335 8.572 -0.237 RESID 20 (C): N 117.290 117.290 119.505 -2.215 RESID 20 (C): HA 4.680 4.680 4.298 0.382 RESID 20 (C): C 178.110 178.110 176.950 1.160 RESID 20 (C): CA 63.200 63.200 62.467 0.733 RESID 20 (C): CB 26.800 26.800 27.420 -0.620 RESID 20 (C): H 8.434 8.434 8.033 0.401 RESID 21 (E): N 118.195 118.195 118.762 -0.567 RESID 21 (E): HA 4.139 4.139 4.167 -0.028 RESID 21 (E): C 178.153 178.153 178.062 0.091 RESID 21 (E): CA 59.750 59.750 58.685 1.065 RESID 21 (E): CB 29.500 29.500 29.328 0.172 RESID 21 (E): H 7.972 7.972 8.155 -0.183 RESID 22 (K): N 119.095 119.095 118.369 0.726 RESID 22 (K): HA 4.005 4.005 4.248 -0.243 RESID 22 (K): C 179.371 179.371 177.900 1.471 RESID 22 (K): CA 58.700 58.700 58.203 0.498 RESID 22 (K): CB 32.920 32.920 33.239 -0.319 RESID 22 (K): H 8.071 8.071 8.311 -0.240 RESID 23 (F): N 114.252 114.252 118.662 -4.410 RESID 23 (F): HA 4.430 4.430 4.481 -0.051 RESID 23 (F): C 178.197 178.197 174.512 3.685 RESID 23 (F): CA 58.430 58.430 58.638 -0.208 RESID 23 (F): CB 38.770 38.770 40.007 -1.237 RESID 23 (F): H 8.491 8.491 7.854 0.637 RESID 24 (E): N 119.819 119.819 117.668 2.151 RESID 24 (E): HA 4.070 4.070 4.049 0.021 RESID 24 (E): C 177.457 177.457 175.398 2.059 RESID 24 (E): CA 56.830 56.830 56.916 -0.086 RESID 24 (E): CB 26.800 26.800 27.170 -0.370 RESID 24 (E): H 7.867 7.867 8.252 -0.385 RESID 25 (C): N 114.633 114.633 115.641 -1.008 RESID 25 (C): HA 5.387 5.387 4.963 0.424 RESID 25 (C): C 174.760 174.760 173.510 1.250 RESID 25 (C): CA 54.761 54.761 56.623 -1.862 RESID 25 (C): CB 31.600 31.600 31.319 0.281 RESID 25 (C): H 8.156 8.156 8.382 -0.226 RESID 26 (T): N 109.312 109.312 111.907 -2.595 RESID 26 (T): HA 4.770 4.770 4.672 0.098 RESID 26 (T): C 173.499 173.499 175.768 -2.269 RESID 26 (T): CA 60.723 60.723 60.599 0.124 RESID 26 (T): CB 72.000 72.000 70.594 1.406 RESID 26 (T): H 8.460 8.460 8.735 -0.275 RESID 27 (E): N 122.233 122.233 124.849 -2.616 RESID 27 (E): HA 3.510 3.510 3.922 -0.412 RESID 27 (E): C 176.544 176.544 178.025 -1.481 RESID 27 (E): CA 60.550 60.550 60.668 -0.118 RESID 27 (E): CB 28.950 28.950 29.452 -0.502 RESID 27 (E): H 9.327 9.327 9.041 0.286 RESID 28 (S): N 112.925 112.925 115.761 -2.836 RESID 28 (S): HA 4.062 4.062 4.184 -0.122 RESID 28 (S): C 178.545 178.545 176.718 1.827 RESID 28 (S): CA 61.350 61.350 61.227 0.123 RESID 28 (S): CB 62.400 62.400 62.774 -0.374 RESID 28 (S): H 8.320 8.320 8.475 -0.155 RESID 29 (E): N 121.736 121.736 122.463 -0.727 RESID 29 (E): HA 3.990 3.990 4.089 -0.099 RESID 29 (E): C 176.674 176.674 178.832 -2.158 RESID 29 (E): CA 59.750 59.750 59.144 0.606 RESID 29 (E): CB 29.470 29.470 29.738 -0.268 RESID 29 (E): H 7.512 7.512 7.535 -0.023 RESID 30 (V): N 119.480 119.480 120.304 -0.824 RESID 30 (V): HA 3.377 3.377 3.537 -0.160 RESID 30 (V): C 179.241 179.241 177.930 1.311 RESID 30 (V): CA 66.660 66.660 66.467 0.193 RESID 30 (V): CB 31.070 31.070 31.875 -0.805 RESID 30 (V): H 7.492 7.492 8.137 -0.645 RESID 31 (M): N 117.220 117.220 116.787 0.433 RESID 31 (M): HA 3.870 3.870 4.064 -0.194 RESID 31 (M): C 177.936 177.936 178.164 -0.228 RESID 31 (M): CA 57.630 57.630 56.380 1.250 RESID 31 (M): CB 30.270 30.270 31.176 -0.906 RESID 31 (M): H 8.302 8.302 8.416 -0.114 RESID 32 (N): N 116.672 116.672 119.486 -2.814 RESID 32 (N): HA 4.390 4.390 4.351 0.038 RESID 32 (N): C 176.065 176.065 177.495 -1.430 RESID 32 (N): CA 56.030 56.030 56.968 -0.938 RESID 32 (N): CB 37.710 37.710 38.469 -0.759 RESID 32 (N): H 8.313 8.313 8.184 0.129 RESID 33 (S): N 117.471 117.471 115.754 1.717 RESID 33 (S): HA 4.150 4.150 4.204 -0.054 RESID 33 (S): C 178.806 178.806 176.273 2.533 RESID 33 (S): CA 62.950 62.950 61.426 1.524 RESID 33 (S): CB 62.600 62.600 63.155 -0.555 RESID 33 (S): H 7.851 7.851 7.759 0.092 RESID 34 (L): N 122.839 122.839 121.229 1.610 RESID 34 (L): HA 3.879 3.879 4.115 -0.236 RESID 34 (L): C 177.892 177.892 178.593 -0.701 RESID 34 (L): CA 57.630 57.630 56.809 0.821 RESID 34 (L): CB 40.800 40.800 41.866 -1.066 RESID 34 (L): H 8.128 8.128 7.306 0.822 RESID 35 (Y): N 116.666 116.666 120.020 -3.354 RESID 35 (Y): HA 4.610 4.610 4.167 0.443 RESID 35 (Y): C 179.067 179.067 177.363 1.704 RESID 35 (Y): CA 57.890 57.890 60.353 -2.463 RESID 35 (Y): CB 37.710 37.710 39.465 -1.755 RESID 35 (Y): H 7.924 7.924 8.182 -0.258 RESID 36 (S): N 114.801 114.801 114.362 0.439 RESID 36 (S): HA 4.080 4.080 4.183 -0.103 RESID 36 (S): C 177.283 177.283 175.226 2.057 RESID 36 (S): CA 60.519 60.519 60.177 0.342 RESID 36 (S): CB 64.240 64.240 64.081 0.159 RESID 36 (S): H 7.715 7.715 8.487 -0.772 RESID 37 (G): N 109.803 109.803 109.246 0.557 RESID 37 (G): C 175.978 175.978 173.781 2.197 RESID 37 (G): CA 45.678 45.678 44.981 0.697 RESID 37 (G): H 8.017 8.017 7.660 0.357 RESID 38 (D): N 120.613 120.613 121.822 -1.209 RESID 38 (D): HA 5.025 5.025 5.017 0.008 RESID 38 (D): C 173.368 173.368 175.837 -2.469 RESID 38 (D): CA 50.720 50.720 50.800 -0.080 RESID 38 (D): CB 41.420 41.420 41.708 -0.288 RESID 38 (D): H 8.006 8.006 8.011 -0.005 RESID 39 (P): HA 4.340 4.340 4.496 -0.156 RESID 39 (P): CA 63.750 63.750 63.799 -0.049 RESID 39 (P): CB 32.130 32.130 32.470 -0.340 RESID 40 (Q): N 115.056 115.056 116.449 -1.393 RESID 40 (Q): HA 4.280 4.280 4.345 -0.065 RESID 40 (Q): C 177.066 177.066 176.245 0.821 RESID 40 (Q): CA 54.710 54.710 55.327 -0.617 RESID 40 (Q): CB 28.680 28.680 28.747 -0.067 RESID 40 (Q): H 8.237 8.237 8.314 -0.077 RESID 41 (D): N 122.839 122.839 121.720 1.119 RESID 41 (D): HA 4.313 4.313 4.582 -0.269 RESID 41 (D): C 175.804 175.804 177.478 -1.674 RESID 41 (D): CA 55.240 55.240 54.359 0.881 RESID 41 (D): CB 42.220 42.220 42.722 -0.502 RESID 41 (D): H 7.211 7.211 7.421 -0.210 RESID 42 (Q): N 124.547 124.547 123.141 1.406 RESID 42 (Q): HA 3.860 3.860 4.097 -0.237 RESID 42 (Q): C 177.196 177.196 177.769 -0.573 RESID 42 (Q): CA 59.220 59.220 59.291 -0.071 RESID 42 (Q): CB 28.400 28.400 28.825 -0.425 RESID 42 (Q): H 8.719 8.719 8.867 -0.148 RESID 43 (L): N 118.960 118.960 118.362 0.598 RESID 43 (L): HA 3.685 3.685 3.919 -0.234 RESID 43 (L): C 178.066 178.066 178.563 -0.497 RESID 43 (L): CA 57.360 57.360 56.648 0.712 RESID 43 (L): CB 40.390 40.390 41.188 -0.798 RESID 43 (L): H 8.206 8.206 8.251 -0.045 RESID 44 (A): N 121.666 121.666 123.172 -1.506 RESID 44 (A): HA 3.879 3.879 4.103 -0.224 RESID 44 (A): C 178.327 178.327 179.439 -1.112 RESID 44 (A): CA 54.710 54.710 54.998 -0.289 RESID 44 (A): CB 18.580 18.580 18.235 0.345 RESID 44 (A): H 7.402 7.402 7.575 -0.173 RESID 45 (V): N 118.589 118.589 120.004 -1.415 RESID 45 (V): HA 3.660 3.660 3.629 0.031 RESID 45 (V): C 179.893 179.893 177.998 1.895 RESID 45 (V): CA 66.400 66.400 66.552 -0.152 RESID 45 (V): CB 32.131 32.131 30.804 1.327 RESID 45 (V): H 8.449 8.449 8.584 -0.135 RESID 46 (A): N 121.006 121.006 122.570 -1.564 RESID 46 (A): HA 4.130 4.130 3.712 0.418 RESID 46 (A): C 179.110 179.110 179.193 -0.083 RESID 46 (A): CA 54.970 54.970 55.043 -0.073 RESID 46 (A): CB 19.110 19.110 17.160 1.950 RESID 46 (A): H 7.654 7.654 8.007 -0.353 RESID 47 (Y): N 119.140 119.140 119.666 -0.526 RESID 47 (Y): HA 3.750 3.750 3.993 -0.243 RESID 47 (Y): C 179.328 179.328 177.630 1.698 RESID 47 (Y): CA 61.880 61.880 62.120 -0.240 RESID 47 (Y): CB 38.500 38.500 38.483 0.017 RESID 47 (Y): H 8.077 8.077 8.034 0.043 RESID 48 (H): N 116.422 116.422 119.087 -2.665 RESID 48 (H): HA 4.100 4.100 4.196 -0.096 RESID 48 (H): C 178.023 178.023 177.680 0.343 RESID 48 (H): CA 60.020 60.020 60.061 -0.041 RESID 48 (H): CB 28.940 28.940 30.080 -1.140 RESID 48 (H): H 8.326 8.326 8.470 -0.144 RESID 49 (L): N 120.974 120.974 120.347 0.627 RESID 49 (L): HA 4.155 4.155 4.312 -0.157 RESID 49 (L): C 177.417 177.417 179.814 -2.397 RESID 49 (L): CA 57.890 57.890 58.027 -0.137 RESID 49 (L): CB 41.960 41.960 41.560 0.400 RESID 49 (L): H 8.237 8.237 8.430 -0.193 RESID 50 (I): N 119.715 119.715 119.769 -0.054 RESID 50 (I): HA 3.620 3.620 3.889 -0.269 RESID 50 (I): C 179.502 179.502 178.147 1.355 RESID 50 (I): CA 65.060 65.060 65.202 -0.142 RESID 50 (I): CB 37.970 37.970 37.916 0.054 RESID 50 (I): H 7.543 7.543 8.498 -0.955 RESID 51 (I): N 117.995 117.995 122.472 -4.477 RESID 51 (I): HA 3.540 3.540 3.397 0.143 RESID 51 (I): C 179.197 179.197 177.325 1.872 RESID 51 (I): CA 63.740 63.740 65.673 -1.933 RESID 51 (I): CB 36.650 36.650 37.335 -0.685 RESID 51 (I): H 7.475 7.475 8.038 -0.563 RESID 52 (D): N 121.642 121.642 120.366 1.276 RESID 52 (D): HA 4.440 4.440 4.280 0.160 RESID 52 (D): C 179.197 179.197 178.802 0.395 RESID 52 (D): CA 57.100 57.100 58.016 -0.916 RESID 52 (D): CB 40.300 40.300 40.048 0.252 RESID 52 (D): H 8.559 8.559 8.457 0.102 RESID 53 (N): N 117.131 117.131 119.564 -2.433 RESID 53 (N): HA 4.610 4.610 4.351 0.259 RESID 53 (N): C 178.545 178.545 177.415 1.130 RESID 53 (N): CA 54.700 54.700 55.884 -1.184 RESID 53 (N): CB 38.700 38.700 38.580 0.120 RESID 53 (N): H 8.106 8.106 8.187 -0.081 RESID 54 (R): N 119.929 119.929 119.924 0.005 RESID 54 (R): HA 4.120 4.120 3.981 0.139 RESID 54 (R): C 176.892 176.892 178.316 -1.424 RESID 54 (R): CA 58.160 58.160 59.060 -0.900 RESID 54 (R): CB 30.270 30.270 30.244 0.026 RESID 54 (R): H 7.797 7.797 8.221 -0.424 RESID 55 (R): N 119.227 119.227 115.240 3.987 RESID 55 (R): HA 4.174 4.174 4.344 -0.170 RESID 55 (R): C 175.108 175.108 178.087 -2.979 RESID 55 (R): CA 61.880 61.880 58.061 3.819 RESID 55 (R): CB 32.660 32.660 31.839 0.821 RESID 55 (R): H 7.857 7.857 8.057 -0.201 RESID 56 (I): N 116.676 116.676 119.100 -2.424 RESID 56 (I): HA 4.010 4.010 4.044 -0.034 RESID 56 (I): C 176.065 176.065 177.151 -1.086 RESID 56 (I): CA 62.140 62.140 63.843 -1.703 RESID 56 (I): CB 38.240 38.240 38.653 -0.413 RESID 56 (I): H 8.317 8.317 8.369 -0.052 RESID 57 (M): N 122.058 122.058 118.296 3.762 RESID 57 (M): HA 4.420 4.420 4.244 0.176 RESID 57 (M): C 177.283 177.283 177.919 -0.636 RESID 57 (M): CA 56.030 56.030 57.835 -1.805 RESID 57 (M): CB 32.515 32.515 32.313 0.202 RESID 57 (M): H 8.177 8.177 7.899 0.278 RESID 58 (N): N 118.892 118.892 116.578 2.314 RESID 58 (N): HA 4.690 4.690 4.499 0.191 RESID 58 (N): C 176.500 176.500 176.206 0.294 RESID 58 (N): CA 53.653 53.653 55.506 -1.853 RESID 58 (N): CB 38.770 38.770 38.835 -0.065 RESID 58 (N): H 8.238 8.238 7.998 0.240 RESID 59 (Q): N 120.456 120.456 118.757 1.699 RESID 59 (Q): HA 4.310 4.310 4.377 -0.067 RESID 59 (Q): C 175.326 175.326 176.042 -0.716 RESID 59 (Q): CA 56.030 56.030 56.044 -0.014 RESID 59 (Q): CB 28.800 28.800 30.602 -1.802 RESID 59 (Q): H 8.196 8.196 7.585 0.611 RESID 60 (A): N 125.116 125.116 123.712 1.404 RESID 60 (A): HA 4.382 4.382 4.257 0.125 RESID 60 (A): CA 52.300 52.300 52.444 -0.144 RESID 60 (A): CB 19.110 19.110 19.488 -0.378 RESID 60 (A): H 8.293 8.293 7.857 0.436 RESID 61 (S): N 115.686 115.686 115.801 -0.115 RESID 61 (S): HA 4.470 4.470 4.412 0.058 RESID 61 (S): C 175.674 175.674 174.436 1.238 RESID 61 (S): CA 58.160 58.160 58.429 -0.269 RESID 61 (S): CB 63.740 63.740 63.304 0.436 RESID 61 (S): H 8.290 8.290 8.389 -0.099 N HA C CA CB H RESID 3 (H): 0.713 -0.005 0.939 0.110 -0.119 0.142 RESID 4 (M): -0.211 -0.017 -2.125 0.617 -0.580 -0.077 RESID 5 (S): -0.561 0.297 1.771 -3.380 0.907 -0.417 RESID 6 (Y): 4.867 0.153 -3.397 -1.421 1.373 -0.016 RESID 7 (D): 1.556 0.134 -2.417 -1.800 0.777 0.910 RESID 8 (A): 2.838 0.393 -3.255 -1.401 -0.003 -0.073 RESID 9 (N): -0.288 0.092 2.223 -0.705 -1.235 0.604 RESID 10 (V): 1.700 0.457 0.437 -1.782 1.981 -0.177 RESID 11 (I): 0.469 -0.353 1.308 -0.194 -5.261 0.176 RESID 12 (D): -1.140 -0.106 -1.202 -1.348 0.880 -0.262 RESID 13 (D): 1.910 0.024 -2.157 0.278 -0.133 0.041 RESID 14 (E): -0.220 0.137 0.412 -0.033 -0.239 -0.679 RESID 15 (A): 1.699 0.111 0.122 0.314 0.849 0.333 RESID 16 (V): -1.924 -0.075 1.609 0.794 0.125 -0.139 RESID 17 (K): -0.417 0.045 -0.126 -0.001 -0.076 -0.198 RESID 18 (E): 0.905 0.088 -0.188 0.214 -0.169 -0.076 RESID 19 (V): 1.596 -0.107 1.044 0.866 0.107 -0.237 RESID 20 (C): -2.215 0.382 1.160 0.733 -0.620 0.401 RESID 21 (E): -0.567 -0.028 0.091 1.065 0.172 -0.183 RESID 22 (K): 0.726 -0.243 1.471 0.498 -0.319 -0.240 RESID 23 (F): -4.410 -0.051 3.685 -0.208 -1.237 0.637 RESID 24 (E): 2.151 0.021 2.059 -0.086 -0.370 -0.385 RESID 25 (C): -1.008 0.424 1.250 -1.862 0.281 -0.226 RESID 26 (T): -2.595 0.098 -2.269 0.124 1.406 -0.275 RESID 27 (E): -2.616 -0.412 -1.481 -0.118 -0.502 0.286 RESID 28 (S): -2.836 -0.122 1.827 0.123 -0.374 -0.155 RESID 29 (E): -0.727 -0.099 -2.158 0.606 -0.268 -0.023 RESID 30 (V): -0.824 -0.160 1.311 0.193 -0.805 -0.645 RESID 31 (M): 0.433 -0.194 -0.228 1.250 -0.906 -0.114 RESID 32 (N): -2.814 0.038 -1.430 -0.938 -0.759 0.129 RESID 33 (S): 1.717 -0.054 2.533 1.524 -0.555 0.092 RESID 34 (L): 1.610 -0.236 -0.701 0.821 -1.066 0.822 RESID 35 (Y): -3.354 0.443 1.704 -2.463 -1.755 -0.258 RESID 36 (S): 0.439 -0.103 2.057 0.342 0.159 -0.772 RESID 37 (G): 0.557 ----- 2.197 0.697 ----- 0.357 RESID 38 (D): -1.209 0.008 -2.469 -0.080 -0.288 -0.005 RESID 39 (P): ----- -0.156 ----- -0.049 -0.340 ----- RESID 40 (Q): -1.393 -0.065 0.821 -0.617 -0.067 -0.077 RESID 41 (D): 1.119 -0.269 -1.674 0.881 -0.502 -0.210 RESID 42 (Q): 1.406 -0.237 -0.573 -0.071 -0.425 -0.148 RESID 43 (L): 0.598 -0.234 -0.497 0.712 -0.798 -0.045 RESID 44 (A): -1.506 -0.224 -1.112 -0.289 0.345 -0.173 RESID 45 (V): -1.415 0.031 1.895 -0.152 1.327 -0.135 RESID 46 (A): -1.564 0.418 -0.083 -0.073 1.950 -0.353 RESID 47 (Y): -0.526 -0.243 1.698 -0.240 0.017 0.043 RESID 48 (H): -2.665 -0.096 0.343 -0.041 -1.140 -0.144 RESID 49 (L): 0.627 -0.157 -2.397 -0.137 0.400 -0.193 RESID 50 (I): -0.054 -0.269 1.355 -0.142 0.054 -0.955 RESID 51 (I): -4.477 0.143 1.872 -1.933 -0.685 -0.563 RESID 52 (D): 1.276 0.160 0.395 -0.916 0.252 0.102 RESID 53 (N): -2.433 0.259 1.130 -1.184 0.120 -0.081 RESID 54 (R): 0.005 0.139 -1.424 -0.900 0.026 -0.424 RESID 55 (R): 3.987 -0.170 -2.979 3.819 0.821 -0.201 RESID 56 (I): -2.424 -0.034 -1.086 -1.703 -0.413 -0.052 RESID 57 (M): 3.762 0.176 -0.636 -1.805 0.202 0.278 RESID 58 (N): 2.314 0.191 0.294 -1.853 -0.065 0.240 RESID 59 (Q): 1.699 -0.067 -0.716 -0.014 -1.802 0.611 RESID 60 (A): 1.404 0.125 ----- -0.144 -0.378 0.436 RESID 61 (S): -0.115 0.058 1.238 -0.269 0.436 -0.099 DATA CS_STAT_INFO N RMS: 1.981 ppm Count: 58 Average Difference: 0.076 +/- 1.997 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 61 Average Difference: -0.019 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.672 ppm Count: 57 Average Difference: -0.061 +/- 1.686 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 60 Average Difference: 0.220 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 59 Average Difference: 0.167 +/- 1.033 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 58 Average Difference: 0.049 +/- 0.363 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.811 -0.381 RESID 2 (P): CA 62.947 62.947 63.423 -0.476 RESID 2 (P): CB 32.130 32.130 32.434 -0.304 RESID 3 (H): N 119.985 119.985 117.512 2.473 RESID 3 (H): HA 4.606 4.606 5.038 -0.432 RESID 3 (H): C 176.587 176.587 173.454 3.133 RESID 3 (H): CA 56.185 56.185 55.027 1.158 RESID 3 (H): CB 30.471 30.471 30.918 -0.447 RESID 3 (H): H 8.526 8.526 8.331 0.195 RESID 4 (M): N 122.338 122.338 120.310 2.028 RESID 4 (M): HA 4.448 4.448 4.740 -0.292 RESID 4 (M): C 175.108 175.108 177.389 -2.281 RESID 4 (M): CA 55.562 55.562 54.594 0.968 RESID 4 (M): CB 33.141 33.141 35.614 -2.473 RESID 4 (M): H 8.337 8.337 8.426 -0.089 RESID 5 (S): N 116.990 116.990 116.850 0.140 RESID 5 (S): HA 4.400 4.400 4.397 0.003 RESID 5 (S): C 177.979 177.979 175.832 2.147 RESID 5 (S): CA 58.039 58.039 59.670 -1.631 RESID 5 (S): CB 63.797 63.797 63.297 0.499 RESID 5 (S): H 8.330 8.330 8.820 -0.490 RESID 6 (Y): N 122.027 122.027 123.744 -1.717 RESID 6 (Y): HA 4.510 4.510 4.154 0.356 RESID 6 (Y): C 174.060 174.060 176.986 -2.926 RESID 6 (Y): CA 57.800 57.800 60.719 -2.919 RESID 6 (Y): CB 38.685 38.685 38.471 0.214 RESID 6 (Y): H 8.201 8.201 8.296 -0.095 RESID 7 (D): N 122.439 122.439 119.473 2.966 RESID 7 (D): HA 4.549 4.549 4.324 0.225 RESID 7 (D): C 175.150 175.150 177.234 -2.084 RESID 7 (D): CA 53.640 53.640 56.622 -2.982 RESID 7 (D): CB 41.300 41.300 40.648 0.652 RESID 7 (D): H 8.119 8.119 8.296 -0.177 RESID 8 (A): N 124.655 124.655 120.609 4.046 RESID 8 (A): HA 4.230 4.230 4.139 0.091 RESID 8 (A): C 175.935 175.935 178.845 -2.910 RESID 8 (A): CA 52.893 52.893 53.942 -1.049 RESID 8 (A): CB 18.850 18.850 19.559 -0.709 RESID 8 (A): H 8.235 8.235 7.566 0.669 RESID 9 (N): N 116.133 116.133 117.435 -1.302 RESID 9 (N): HA 4.690 4.690 4.592 0.098 RESID 9 (N): C 177.718 177.718 176.154 1.564 RESID 9 (N): CA 53.800 53.800 54.514 -0.714 RESID 9 (N): CB 38.770 38.770 39.279 -0.509 RESID 9 (N): H 8.417 8.417 7.986 0.431 RESID 10 (V): N 119.557 119.557 121.236 -1.679 RESID 10 (V): HA 4.177 4.177 3.740 0.437 RESID 10 (V): C 174.930 174.930 175.450 -0.520 RESID 10 (V): CA 61.880 61.880 63.526 -1.646 RESID 10 (V): CB 32.660 32.660 31.746 0.914 RESID 10 (V): H 7.859 7.859 7.592 0.267 RESID 11 (I): N 126.561 126.561 127.190 -0.629 RESID 11 (I): HA 4.040 4.040 4.481 -0.441 RESID 11 (I): C 175.935 175.935 174.717 1.218 RESID 11 (I): CA 59.500 59.500 59.522 -0.022 RESID 11 (I): CB 37.700 37.700 41.757 -4.057 RESID 11 (I): H 8.283 8.283 7.998 0.285 RESID 12 (D): N 128.161 128.161 126.494 1.667 RESID 12 (D): HA 4.730 4.730 4.827 -0.097 RESID 12 (D): C 174.891 174.891 177.030 -2.139 RESID 12 (D): CA 53.427 53.427 53.840 -0.413 RESID 12 (D): CB 42.220 42.220 41.985 0.235 RESID 12 (D): H 8.477 8.477 8.532 -0.055 RESID 13 (D): N 127.435 127.435 127.014 0.421 RESID 13 (D): HA 4.316 4.316 4.295 0.021 RESID 13 (D): C 175.369 175.369 177.763 -2.394 RESID 13 (D): CA 57.600 57.600 57.404 0.196 RESID 13 (D): CB 41.160 41.160 40.877 0.283 RESID 13 (D): H 8.698 8.698 8.861 -0.163 RESID 14 (E): N 119.796 119.796 119.861 -0.065 RESID 14 (E): HA 4.035 4.035 4.151 -0.116 RESID 14 (E): C 178.588 178.588 178.710 -0.122 RESID 14 (E): CA 59.500 59.500 58.738 0.762 RESID 14 (E): CB 28.900 28.900 29.297 -0.397 RESID 14 (E): H 8.205 8.205 7.960 0.245 RESID 15 (A): N 124.156 124.156 123.621 0.535 RESID 15 (A): HA 4.176 4.176 3.980 0.196 RESID 15 (A): C 179.502 179.502 179.468 0.034 RESID 15 (A): CA 55.000 55.000 55.366 -0.366 RESID 15 (A): CB 18.900 18.900 18.193 0.707 RESID 15 (A): H 8.473 8.473 8.272 0.201 RESID 16 (V): N 117.585 117.585 118.774 -1.189 RESID 16 (V): HA 3.534 3.534 3.531 0.003 RESID 16 (V): C 179.545 179.545 178.275 1.270 RESID 16 (V): CA 68.000 68.000 67.157 0.843 RESID 16 (V): CB 31.600 31.600 31.677 -0.077 RESID 16 (V): H 8.181 8.181 8.441 -0.260 RESID 17 (K): N 119.377 119.377 119.208 0.169 RESID 17 (K): HA 3.956 3.956 3.950 0.006 RESID 17 (K): C 178.197 178.197 179.219 -1.022 RESID 17 (K): CA 60.020 60.020 59.796 0.224 RESID 17 (K): CB 32.130 32.130 32.152 -0.022 RESID 17 (K): H 8.001 8.001 8.206 -0.205 RESID 18 (E): N 120.395 120.395 119.588 0.807 RESID 18 (E): HA 4.140 4.140 4.093 0.047 RESID 18 (E): C 178.849 178.849 179.088 -0.239 RESID 18 (E): CA 59.800 59.800 59.305 0.495 RESID 18 (E): CB 29.493 29.493 29.613 -0.120 RESID 18 (E): H 7.943 7.943 7.989 -0.046 RESID 19 (V): N 121.088 121.088 119.811 1.277 RESID 19 (V): HA 3.650 3.650 3.765 -0.115 RESID 19 (V): C 179.415 179.415 178.707 0.708 RESID 19 (V): CA 67.980 67.980 66.574 1.406 RESID 19 (V): CB 31.600 31.600 31.233 0.367 RESID 19 (V): H 8.335 8.335 8.735 -0.400 RESID 20 (C): N 117.290 117.290 119.094 -1.804 RESID 20 (C): HA 4.680 4.680 4.281 0.399 RESID 20 (C): C 178.110 178.110 176.558 1.552 RESID 20 (C): CA 63.200 63.200 62.956 0.244 RESID 20 (C): CB 26.800 26.800 27.127 -0.327 RESID 20 (C): H 8.434 8.434 7.736 0.698 RESID 21 (E): N 118.195 118.195 118.210 -0.015 RESID 21 (E): HA 4.139 4.139 4.214 -0.075 RESID 21 (E): C 178.153 178.153 178.104 0.049 RESID 21 (E): CA 59.750 59.750 58.324 1.426 RESID 21 (E): CB 29.500 29.500 29.325 0.175 RESID 21 (E): H 7.972 7.972 7.975 -0.003 RESID 22 (K): N 119.095 119.095 119.236 -0.141 RESID 22 (K): HA 4.005 4.005 4.213 -0.208 RESID 22 (K): C 179.371 179.371 177.649 1.722 RESID 22 (K): CA 58.700 58.700 57.806 0.894 RESID 22 (K): CB 32.920 32.920 32.761 0.159 RESID 22 (K): H 8.071 8.071 8.266 -0.195 RESID 23 (F): N 114.252 114.252 118.492 -4.240 RESID 23 (F): HA 4.430 4.430 4.552 -0.122 RESID 23 (F): C 178.197 178.197 174.508 3.689 RESID 23 (F): CA 58.430 58.430 58.283 0.147 RESID 23 (F): CB 38.770 38.770 40.208 -1.438 RESID 23 (F): H 8.491 8.491 7.720 0.771 RESID 24 (E): N 119.819 119.819 117.782 2.037 RESID 24 (E): HA 4.070 4.070 4.050 0.020 RESID 24 (E): C 177.457 177.457 175.274 2.183 RESID 24 (E): CA 56.830 56.830 57.145 -0.314 RESID 24 (E): CB 26.800 26.800 27.412 -0.612 RESID 24 (E): H 7.867 7.867 8.264 -0.397 RESID 25 (C): N 114.633 114.633 119.082 -4.449 RESID 25 (C): HA 5.387 5.387 4.921 0.466 RESID 25 (C): C 174.760 174.760 173.884 0.876 RESID 25 (C): CA 54.761 54.761 57.108 -2.348 RESID 25 (C): CB 31.600 31.600 30.850 0.750 RESID 25 (C): H 8.156 8.156 8.548 -0.392 RESID 26 (T): N 109.312 109.312 113.587 -4.275 RESID 26 (T): HA 4.770 4.770 4.585 0.185 RESID 26 (T): C 173.499 173.499 175.057 -1.558 RESID 26 (T): CA 60.723 60.723 61.228 -0.505 RESID 26 (T): CB 72.000 72.000 70.485 1.515 RESID 26 (T): H 8.460 8.460 8.325 0.135 RESID 27 (E): N 122.233 122.233 124.062 -1.829 RESID 27 (E): HA 3.510 3.510 4.001 -0.491 RESID 27 (E): C 176.544 176.544 177.449 -0.905 RESID 27 (E): CA 60.550 60.550 59.690 0.860 RESID 27 (E): CB 28.950 28.950 28.899 0.051 RESID 27 (E): H 9.327 9.327 8.986 0.341 RESID 28 (S): N 112.925 112.925 116.485 -3.560 RESID 28 (S): HA 4.062 4.062 4.184 -0.122 RESID 28 (S): C 178.545 178.545 176.083 2.462 RESID 28 (S): CA 61.350 61.350 61.904 -0.555 RESID 28 (S): CB 62.400 62.400 62.440 -0.040 RESID 28 (S): H 8.320 8.320 8.392 -0.072 RESID 29 (E): N 121.736 121.736 120.925 0.811 RESID 29 (E): HA 3.990 3.990 4.103 -0.113 RESID 29 (E): C 176.674 176.674 178.249 -1.575 RESID 29 (E): CA 59.750 59.750 58.459 1.291 RESID 29 (E): CB 29.470 29.470 29.288 0.182 RESID 29 (E): H 7.512 7.512 7.719 -0.207 RESID 30 (V): N 119.480 119.480 120.574 -1.094 RESID 30 (V): HA 3.377 3.377 3.679 -0.302 RESID 30 (V): C 179.241 179.241 178.254 0.987 RESID 30 (V): CA 66.660 66.660 66.136 0.524 RESID 30 (V): CB 31.070 31.070 31.599 -0.530 RESID 30 (V): H 7.492 7.492 7.716 -0.224 RESID 31 (M): N 117.220 117.220 118.110 -0.890 RESID 31 (M): HA 3.870 3.870 3.764 0.106 RESID 31 (M): C 177.936 177.936 178.194 -0.258 RESID 31 (M): CA 57.630 57.630 59.563 -1.933 RESID 31 (M): CB 30.270 30.270 32.178 -1.908 RESID 31 (M): H 8.302 8.302 7.769 0.533 RESID 32 (N): N 116.672 116.672 118.105 -1.433 RESID 32 (N): HA 4.390 4.390 4.449 -0.059 RESID 32 (N): C 176.065 176.065 177.600 -1.535 RESID 32 (N): CA 56.030 56.030 56.703 -0.673 RESID 32 (N): CB 37.710 37.710 38.825 -1.115 RESID 32 (N): H 8.313 8.313 8.317 -0.004 RESID 33 (S): N 117.471 117.471 114.280 3.191 RESID 33 (S): HA 4.150 4.150 4.260 -0.110 RESID 33 (S): C 178.806 178.806 175.954 2.852 RESID 33 (S): CA 62.950 62.950 60.683 2.267 RESID 33 (S): CB 62.600 62.600 63.318 -0.718 RESID 33 (S): H 7.851 7.851 7.903 -0.052 RESID 34 (L): N 122.839 122.839 120.149 2.690 RESID 34 (L): HA 3.879 3.879 4.229 -0.350 RESID 34 (L): C 177.892 177.892 177.163 0.729 RESID 34 (L): CA 57.630 57.630 56.188 1.442 RESID 34 (L): CB 40.800 40.800 42.281 -1.480 RESID 34 (L): H 8.128 8.128 7.222 0.906 RESID 35 (Y): N 116.666 116.666 119.069 -2.403 RESID 35 (Y): HA 4.610 4.610 4.453 0.157 RESID 35 (Y): C 179.067 179.067 176.411 2.656 RESID 35 (Y): CA 57.890 57.890 59.395 -1.505 RESID 35 (Y): CB 37.710 37.710 41.011 -3.301 RESID 35 (Y): H 7.924 7.924 7.733 0.191 RESID 36 (S): N 114.801 114.801 111.063 3.738 RESID 36 (S): HA 4.080 4.080 4.441 -0.361 RESID 36 (S): C 177.283 177.283 175.589 1.694 RESID 36 (S): CA 60.519 60.519 57.969 2.550 RESID 36 (S): CB 64.240 64.240 65.641 -1.401 RESID 36 (S): H 7.715 7.715 8.510 -0.795 RESID 37 (G): N 109.803 109.803 111.842 -2.039 RESID 37 (G): C 175.978 175.978 172.706 3.272 RESID 37 (G): CA 45.678 45.678 45.058 0.620 RESID 37 (G): H 8.017 8.017 7.787 0.230 RESID 38 (D): N 120.613 120.613 118.882 1.731 RESID 38 (D): HA 5.025 5.025 4.993 0.032 RESID 38 (D): C 173.368 173.368 174.617 -1.249 RESID 38 (D): CA 50.720 50.720 51.840 -1.120 RESID 38 (D): CB 41.420 41.420 43.138 -1.718 RESID 38 (D): H 8.006 8.006 8.085 -0.079 RESID 39 (P): HA 4.340 4.340 4.335 0.005 RESID 39 (P): CA 63.750 63.750 64.308 -0.558 RESID 39 (P): CB 32.130 32.130 32.156 -0.026 RESID 40 (Q): N 115.056 115.056 114.750 0.306 RESID 40 (Q): HA 4.280 4.280 4.325 -0.045 RESID 40 (Q): C 177.066 177.066 176.365 0.701 RESID 40 (Q): CA 54.710 54.710 55.378 -0.668 RESID 40 (Q): CB 28.680 28.680 28.323 0.357 RESID 40 (Q): H 8.237 8.237 8.015 0.222 RESID 41 (D): N 122.839 122.839 120.552 2.287 RESID 41 (D): HA 4.313 4.313 4.541 -0.228 RESID 41 (D): C 175.804 175.804 177.354 -1.550 RESID 41 (D): CA 55.240 55.240 54.647 0.593 RESID 41 (D): CB 42.220 42.220 42.548 -0.328 RESID 41 (D): H 7.211 7.211 7.721 -0.510 RESID 42 (Q): N 124.547 124.547 122.656 1.891 RESID 42 (Q): HA 3.860 3.860 4.031 -0.171 RESID 42 (Q): C 177.196 177.196 177.831 -0.635 RESID 42 (Q): CA 59.220 59.220 59.439 -0.219 RESID 42 (Q): CB 28.400 28.400 29.001 -0.601 RESID 42 (Q): H 8.719 8.719 8.857 -0.138 RESID 43 (L): N 118.960 118.960 119.173 -0.213 RESID 43 (L): HA 3.685 3.685 3.792 -0.107 RESID 43 (L): C 178.066 178.066 178.313 -0.247 RESID 43 (L): CA 57.360 57.360 56.938 0.422 RESID 43 (L): CB 40.390 40.390 41.433 -1.043 RESID 43 (L): H 8.206 8.206 8.277 -0.071 RESID 44 (A): N 121.666 121.666 123.155 -1.489 RESID 44 (A): HA 3.879 3.879 3.875 0.004 RESID 44 (A): C 178.327 178.327 179.528 -1.201 RESID 44 (A): CA 54.710 54.710 54.984 -0.274 RESID 44 (A): CB 18.580 18.580 18.153 0.427 RESID 44 (A): H 7.402 7.402 7.759 -0.357 RESID 45 (V): N 118.589 118.589 119.919 -1.330 RESID 45 (V): HA 3.660 3.660 3.693 -0.033 RESID 45 (V): C 179.893 179.893 177.937 1.956 RESID 45 (V): CA 66.400 66.400 67.033 -0.633 RESID 45 (V): CB 32.131 32.131 31.241 0.890 RESID 45 (V): H 8.449 8.449 8.516 -0.067 RESID 46 (A): N 121.006 121.006 122.530 -1.524 RESID 46 (A): HA 4.130 4.130 3.774 0.356 RESID 46 (A): C 179.110 179.110 179.141 -0.031 RESID 46 (A): CA 54.970 54.970 55.007 -0.036 RESID 46 (A): CB 19.110 19.110 17.262 1.848 RESID 46 (A): H 7.654 7.654 7.780 -0.126 RESID 47 (Y): N 119.140 119.140 119.905 -0.765 RESID 47 (Y): HA 3.750 3.750 3.904 -0.154 RESID 47 (Y): C 179.328 179.328 177.573 1.755 RESID 47 (Y): CA 61.880 61.880 61.845 0.035 RESID 47 (Y): CB 38.500 38.500 38.280 0.220 RESID 47 (Y): H 8.077 8.077 8.199 -0.122 RESID 48 (H): N 116.422 116.422 117.389 -0.967 RESID 48 (H): HA 4.100 4.100 4.170 -0.070 RESID 48 (H): C 178.023 178.023 177.994 0.029 RESID 48 (H): CA 60.020 60.020 60.140 -0.120 RESID 48 (H): CB 28.940 28.940 29.753 -0.813 RESID 48 (H): H 8.326 8.326 8.358 -0.032 RESID 49 (L): N 120.974 120.974 120.695 0.279 RESID 49 (L): HA 4.155 4.155 4.097 0.058 RESID 49 (L): C 177.417 177.417 179.532 -2.115 RESID 49 (L): CA 57.890 57.890 58.011 -0.121 RESID 49 (L): CB 41.960 41.960 41.810 0.150 RESID 49 (L): H 8.237 8.237 8.557 -0.320 RESID 50 (I): N 119.715 119.715 119.914 -0.199 RESID 50 (I): HA 3.620 3.620 3.617 0.003 RESID 50 (I): C 179.502 179.502 177.943 1.559 RESID 50 (I): CA 65.060 65.060 65.670 -0.610 RESID 50 (I): CB 37.970 37.970 37.982 -0.012 RESID 50 (I): H 7.543 7.543 8.475 -0.932 RESID 51 (I): N 117.995 117.995 121.390 -3.395 RESID 51 (I): HA 3.540 3.540 3.405 0.135 RESID 51 (I): C 179.197 179.197 177.781 1.416 RESID 51 (I): CA 63.740 63.740 65.910 -2.171 RESID 51 (I): CB 36.650 36.650 37.377 -0.727 RESID 51 (I): H 7.475 7.475 7.952 -0.477 RESID 52 (D): N 121.642 121.642 120.614 1.028 RESID 52 (D): HA 4.440 4.440 4.297 0.143 RESID 52 (D): C 179.197 179.197 178.769 0.428 RESID 52 (D): CA 57.100 57.100 57.691 -0.591 RESID 52 (D): CB 40.300 40.300 40.021 0.279 RESID 52 (D): H 8.559 8.559 8.475 0.084 RESID 53 (N): N 117.131 117.131 118.627 -1.496 RESID 53 (N): HA 4.610 4.610 4.479 0.131 RESID 53 (N): C 178.545 178.545 178.202 0.343 RESID 53 (N): CA 54.700 54.700 55.730 -1.030 RESID 53 (N): CB 38.700 38.700 38.263 0.437 RESID 53 (N): H 8.106 8.106 8.336 -0.230 RESID 54 (R): N 119.929 119.929 119.846 0.083 RESID 54 (R): HA 4.120 4.120 3.971 0.149 RESID 54 (R): C 176.892 176.892 177.347 -0.455 RESID 54 (R): CA 58.160 58.160 59.211 -1.051 RESID 54 (R): CB 30.270 30.270 30.008 0.262 RESID 54 (R): H 7.797 7.797 8.185 -0.388 RESID 55 (R): N 119.227 119.227 118.126 1.101 RESID 55 (R): HA 4.174 4.174 4.139 0.035 RESID 55 (R): C 175.108 175.108 177.628 -2.520 RESID 55 (R): CA 61.880 61.880 58.894 2.986 RESID 55 (R): CB 32.660 32.660 31.226 1.434 RESID 55 (R): H 7.857 7.857 7.807 0.050 RESID 56 (I): N 116.676 116.676 112.564 4.112 RESID 56 (I): HA 4.010 4.010 4.331 -0.321 RESID 56 (I): C 176.065 176.065 176.847 -0.782 RESID 56 (I): CA 62.140 62.140 62.124 0.016 RESID 56 (I): CB 38.240 38.240 39.520 -1.280 RESID 56 (I): H 8.317 8.317 8.107 0.210 RESID 57 (M): N 122.058 122.058 117.314 4.744 RESID 57 (M): HA 4.420 4.420 4.459 -0.039 RESID 57 (M): C 177.283 177.283 177.526 -0.243 RESID 57 (M): CA 56.030 56.030 56.511 -0.481 RESID 57 (M): CB 32.515 32.515 33.516 -1.001 RESID 57 (M): H 8.177 8.177 7.727 0.450 RESID 58 (N): N 118.892 118.892 119.105 -0.213 RESID 58 (N): HA 4.690 4.690 4.524 0.166 RESID 58 (N): C 176.500 176.500 174.996 1.504 RESID 58 (N): CA 53.653 53.653 54.920 -1.267 RESID 58 (N): CB 38.770 38.770 39.387 -0.617 RESID 58 (N): H 8.238 8.238 7.901 0.337 RESID 59 (Q): N 120.456 120.456 117.608 2.848 RESID 59 (Q): HA 4.310 4.310 4.389 -0.079 RESID 59 (Q): C 175.326 175.326 174.608 0.718 RESID 59 (Q): CA 56.030 56.030 55.757 0.273 RESID 59 (Q): CB 28.800 28.800 30.572 -1.772 RESID 59 (Q): H 8.196 8.196 7.654 0.542 RESID 60 (A): N 125.116 125.116 128.614 -3.498 RESID 60 (A): HA 4.382 4.382 4.417 -0.035 RESID 60 (A): CA 52.300 52.300 52.260 0.041 RESID 60 (A): CB 19.110 19.110 17.059 2.051 RESID 60 (A): H 8.293 8.293 8.684 -0.391 RESID 61 (S): N 115.686 115.686 114.945 0.741 RESID 61 (S): HA 4.470 4.470 4.225 0.245 RESID 61 (S): C 175.674 175.674 174.907 0.767 RESID 61 (S): CA 58.160 58.160 59.581 -1.421 RESID 61 (S): CB 63.740 63.740 63.636 0.104 RESID 61 (S): H 8.290 8.290 8.298 -0.008 N HA C CA CB H RESID 3 (H): 2.473 -0.432 3.133 1.158 -0.447 0.195 RESID 4 (M): 2.028 -0.292 -2.281 0.968 -2.473 -0.089 RESID 5 (S): 0.140 0.003 2.147 -1.631 0.499 -0.490 RESID 6 (Y): -1.717 0.356 -2.926 -2.919 0.214 -0.095 RESID 7 (D): 2.966 0.225 -2.084 -2.982 0.652 -0.177 RESID 8 (A): 4.046 0.091 -2.910 -1.049 -0.709 0.669 RESID 9 (N): -1.302 0.098 1.564 -0.714 -0.509 0.431 RESID 10 (V): -1.679 0.437 -0.520 -1.646 0.914 0.267 RESID 11 (I): -0.629 -0.441 1.218 -0.022 -4.057 0.285 RESID 12 (D): 1.667 -0.097 -2.139 -0.413 0.235 -0.055 RESID 13 (D): 0.421 0.021 -2.394 0.196 0.283 -0.163 RESID 14 (E): -0.065 -0.116 -0.122 0.762 -0.397 0.245 RESID 15 (A): 0.535 0.196 0.034 -0.366 0.707 0.201 RESID 16 (V): -1.189 0.003 1.270 0.843 -0.077 -0.260 RESID 17 (K): 0.169 0.006 -1.022 0.224 -0.022 -0.205 RESID 18 (E): 0.807 0.047 -0.239 0.495 -0.120 -0.046 RESID 19 (V): 1.277 -0.115 0.708 1.406 0.367 -0.400 RESID 20 (C): -1.804 0.399 1.552 0.244 -0.327 0.698 RESID 21 (E): -0.015 -0.075 0.049 1.426 0.175 -0.003 RESID 22 (K): -0.141 -0.208 1.722 0.894 0.159 -0.195 RESID 23 (F): -4.240 -0.122 3.689 0.147 -1.438 0.771 RESID 24 (E): 2.037 0.020 2.183 -0.314 -0.612 -0.397 RESID 25 (C): -4.449 0.466 0.876 -2.348 0.750 -0.392 RESID 26 (T): -4.275 0.185 -1.558 -0.505 1.515 0.135 RESID 27 (E): -1.829 -0.491 -0.905 0.860 0.051 0.341 RESID 28 (S): -3.560 -0.122 2.462 -0.555 -0.040 -0.072 RESID 29 (E): 0.811 -0.113 -1.575 1.291 0.182 -0.207 RESID 30 (V): -1.094 -0.302 0.987 0.524 -0.530 -0.224 RESID 31 (M): -0.890 0.106 -0.258 -1.933 -1.908 0.533 RESID 32 (N): -1.433 -0.059 -1.535 -0.673 -1.115 -0.004 RESID 33 (S): 3.191 -0.110 2.852 2.267 -0.718 -0.052 RESID 34 (L): 2.690 -0.350 0.729 1.442 -1.480 0.906 RESID 35 (Y): -2.403 0.157 2.656 -1.505 -3.301 0.191 RESID 36 (S): 3.738 -0.361 1.694 2.550 -1.401 -0.795 RESID 37 (G): -2.039 ----- 3.272 0.620 ----- 0.230 RESID 38 (D): 1.731 0.032 -1.249 -1.120 -1.718 -0.079 RESID 39 (P): ----- 0.005 ----- -0.558 -0.026 ----- RESID 40 (Q): 0.306 -0.045 0.701 -0.668 0.357 0.222 RESID 41 (D): 2.287 -0.228 -1.550 0.593 -0.328 -0.510 RESID 42 (Q): 1.891 -0.171 -0.635 -0.219 -0.601 -0.138 RESID 43 (L): -0.213 -0.107 -0.247 0.422 -1.043 -0.071 RESID 44 (A): -1.489 0.004 -1.201 -0.274 0.427 -0.357 RESID 45 (V): -1.330 -0.033 1.956 -0.633 0.890 -0.067 RESID 46 (A): -1.524 0.356 -0.031 -0.036 1.848 -0.126 RESID 47 (Y): -0.765 -0.154 1.755 0.035 0.220 -0.122 RESID 48 (H): -0.967 -0.070 0.029 -0.120 -0.813 -0.032 RESID 49 (L): 0.279 0.058 -2.115 -0.121 0.150 -0.320 RESID 50 (I): -0.199 0.003 1.559 -0.610 -0.012 -0.932 RESID 51 (I): -3.395 0.135 1.416 -2.171 -0.727 -0.477 RESID 52 (D): 1.028 0.143 0.428 -0.591 0.279 0.084 RESID 53 (N): -1.496 0.131 0.343 -1.030 0.437 -0.230 RESID 54 (R): 0.083 0.149 -0.455 -1.051 0.262 -0.388 RESID 55 (R): 1.101 0.035 -2.520 2.986 1.434 0.050 RESID 56 (I): 4.112 -0.321 -0.782 0.016 -1.280 0.210 RESID 57 (M): 4.744 -0.039 -0.243 -0.481 -1.001 0.450 RESID 58 (N): -0.213 0.166 1.504 -1.267 -0.617 0.337 RESID 59 (Q): 2.848 -0.079 0.718 0.273 -1.772 0.542 RESID 60 (A): -3.498 -0.035 ----- 0.041 2.051 -0.391 RESID 61 (S): 0.741 0.245 0.767 -1.421 0.104 -0.008 DATA CS_STAT_INFO N RMS: 2.166 ppm Count: 58 Average Difference: -0.005 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 61 Average Difference: 0.017 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.680 ppm Count: 57 Average Difference: -0.219 +/- 1.680 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 60 Average Difference: 0.162 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.131 ppm Count: 59 Average Difference: 0.284 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 58 Average Difference: 0.010 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.539 -0.109 RESID 2 (P): CA 62.947 62.947 61.945 1.002 RESID 2 (P): CB 32.130 32.130 33.070 -0.940 RESID 3 (H): N 119.985 119.985 119.683 0.302 RESID 3 (H): HA 4.606 4.606 4.360 0.246 RESID 3 (H): C 176.587 176.587 176.939 -0.352 RESID 3 (H): CA 56.185 56.185 58.457 -2.272 RESID 3 (H): CB 30.471 30.471 29.681 0.790 RESID 3 (H): H 8.526 8.526 8.576 -0.050 RESID 4 (M): N 122.338 122.338 118.235 4.103 RESID 4 (M): HA 4.448 4.448 4.339 0.109 RESID 4 (M): C 175.108 175.108 178.455 -3.347 RESID 4 (M): CA 55.562 55.562 56.864 -1.302 RESID 4 (M): CB 33.141 33.141 30.807 2.334 RESID 4 (M): H 8.337 8.337 8.355 -0.018 RESID 5 (S): N 116.990 116.990 114.421 2.569 RESID 5 (S): HA 4.400 4.400 4.161 0.239 RESID 5 (S): C 177.979 177.979 175.197 2.782 RESID 5 (S): CA 58.039 58.039 60.373 -2.334 RESID 5 (S): CB 63.797 63.797 63.425 0.372 RESID 5 (S): H 8.330 8.330 7.924 0.406 RESID 6 (Y): N 122.027 122.027 120.101 1.926 RESID 6 (Y): HA 4.510 4.510 4.647 -0.137 RESID 6 (Y): C 174.060 174.060 176.532 -2.472 RESID 6 (Y): CA 57.800 57.800 59.167 -1.367 RESID 6 (Y): CB 38.685 38.685 40.530 -1.845 RESID 6 (Y): H 8.201 8.201 7.783 0.418 RESID 7 (D): N 122.439 122.439 121.958 0.481 RESID 7 (D): HA 4.549 4.549 4.229 0.320 RESID 7 (D): C 175.150 175.150 178.246 -3.096 RESID 7 (D): CA 53.640 53.640 57.657 -4.017 RESID 7 (D): CB 41.300 41.300 40.691 0.610 RESID 7 (D): H 8.119 8.119 8.624 -0.505 RESID 8 (A): N 124.655 124.655 121.023 3.632 RESID 8 (A): HA 4.230 4.230 3.899 0.331 RESID 8 (A): C 175.935 175.935 179.050 -3.115 RESID 8 (A): CA 52.893 52.893 54.426 -1.533 RESID 8 (A): CB 18.850 18.850 18.253 0.597 RESID 8 (A): H 8.235 8.235 7.791 0.444 RESID 9 (N): N 116.133 116.133 115.172 0.961 RESID 9 (N): HA 4.690 4.690 4.709 -0.019 RESID 9 (N): C 177.718 177.718 175.306 2.412 RESID 9 (N): CA 53.800 53.800 53.687 0.113 RESID 9 (N): CB 38.770 38.770 39.240 -0.470 RESID 9 (N): H 8.417 8.417 7.659 0.758 RESID 10 (V): N 119.557 119.557 120.858 -1.301 RESID 10 (V): HA 4.177 4.177 3.950 0.227 RESID 10 (V): C 174.930 174.930 174.841 0.089 RESID 10 (V): CA 61.880 61.880 63.372 -1.492 RESID 10 (V): CB 32.660 32.660 31.688 0.972 RESID 10 (V): H 7.859 7.859 7.583 0.276 RESID 11 (I): N 126.561 126.561 127.837 -1.276 RESID 11 (I): HA 4.040 4.040 4.424 -0.384 RESID 11 (I): C 175.935 175.935 174.761 1.174 RESID 11 (I): CA 59.500 59.500 59.754 -0.254 RESID 11 (I): CB 37.700 37.700 43.002 -5.302 RESID 11 (I): H 8.283 8.283 8.259 0.024 RESID 12 (D): N 128.161 128.161 127.528 0.633 RESID 12 (D): HA 4.730 4.730 4.829 -0.099 RESID 12 (D): C 174.891 174.891 175.963 -1.072 RESID 12 (D): CA 53.427 53.427 54.698 -1.271 RESID 12 (D): CB 42.220 42.220 41.415 0.805 RESID 12 (D): H 8.477 8.477 8.541 -0.064 RESID 13 (D): N 127.435 127.435 126.432 1.003 RESID 13 (D): HA 4.316 4.316 4.297 0.019 RESID 13 (D): C 175.369 175.369 177.404 -2.035 RESID 13 (D): CA 57.600 57.600 57.592 0.008 RESID 13 (D): CB 41.160 41.160 41.442 -0.282 RESID 13 (D): H 8.698 8.698 8.748 -0.050 RESID 14 (E): N 119.796 119.796 120.781 -0.985 RESID 14 (E): HA 4.035 4.035 3.900 0.135 RESID 14 (E): C 178.588 178.588 177.822 0.766 RESID 14 (E): CA 59.500 59.500 59.711 -0.211 RESID 14 (E): CB 28.900 28.900 29.243 -0.343 RESID 14 (E): H 8.205 8.205 8.970 -0.765 RESID 15 (A): N 124.156 124.156 122.676 1.480 RESID 15 (A): HA 4.176 4.176 4.018 0.158 RESID 15 (A): C 179.502 179.502 179.466 0.036 RESID 15 (A): CA 55.000 55.000 54.606 0.394 RESID 15 (A): CB 18.900 18.900 18.172 0.728 RESID 15 (A): H 8.473 8.473 7.910 0.563 RESID 16 (V): N 117.585 117.585 119.180 -1.595 RESID 16 (V): HA 3.534 3.534 3.536 -0.002 RESID 16 (V): C 179.545 179.545 177.923 1.622 RESID 16 (V): CA 68.000 68.000 67.137 0.863 RESID 16 (V): CB 31.600 31.600 31.500 0.100 RESID 16 (V): H 8.181 8.181 8.658 -0.477 RESID 17 (K): N 119.377 119.377 120.027 -0.650 RESID 17 (K): HA 3.956 3.956 3.904 0.052 RESID 17 (K): C 178.197 178.197 178.566 -0.369 RESID 17 (K): CA 60.020 60.020 60.030 -0.010 RESID 17 (K): CB 32.130 32.130 32.225 -0.095 RESID 17 (K): H 8.001 8.001 8.290 -0.289 RESID 18 (E): N 120.395 120.395 119.665 0.730 RESID 18 (E): HA 4.140 4.140 4.034 0.106 RESID 18 (E): C 178.849 178.849 179.117 -0.268 RESID 18 (E): CA 59.800 59.800 59.513 0.287 RESID 18 (E): CB 29.493 29.493 29.754 -0.261 RESID 18 (E): H 7.943 7.943 8.208 -0.265 RESID 19 (V): N 121.088 121.088 119.777 1.311 RESID 19 (V): HA 3.650 3.650 3.771 -0.121 RESID 19 (V): C 179.415 179.415 178.549 0.866 RESID 19 (V): CA 67.980 67.980 66.417 1.563 RESID 19 (V): CB 31.600 31.600 30.980 0.620 RESID 19 (V): H 8.335 8.335 8.726 -0.391 RESID 20 (C): N 117.290 117.290 119.582 -2.292 RESID 20 (C): HA 4.680 4.680 4.176 0.504 RESID 20 (C): C 178.110 178.110 176.674 1.436 RESID 20 (C): CA 63.200 63.200 63.365 -0.165 RESID 20 (C): CB 26.800 26.800 27.394 -0.594 RESID 20 (C): H 8.434 8.434 8.140 0.294 RESID 21 (E): N 118.195 118.195 118.753 -0.558 RESID 21 (E): HA 4.139 4.139 4.146 -0.007 RESID 21 (E): C 178.153 178.153 178.143 0.010 RESID 21 (E): CA 59.750 59.750 58.581 1.169 RESID 21 (E): CB 29.500 29.500 29.418 0.083 RESID 21 (E): H 7.972 7.972 7.964 0.008 RESID 22 (K): N 119.095 119.095 119.239 -0.144 RESID 22 (K): HA 4.005 4.005 4.218 -0.213 RESID 22 (K): C 179.371 179.371 177.907 1.464 RESID 22 (K): CA 58.700 58.700 57.816 0.884 RESID 22 (K): CB 32.920 32.920 32.781 0.139 RESID 22 (K): H 8.071 8.071 8.338 -0.267 RESID 23 (F): N 114.252 114.252 117.213 -2.961 RESID 23 (F): HA 4.430 4.430 4.564 -0.134 RESID 23 (F): C 178.197 178.197 174.596 3.601 RESID 23 (F): CA 58.430 58.430 58.491 -0.061 RESID 23 (F): CB 38.770 38.770 40.258 -1.488 RESID 23 (F): H 8.491 8.491 7.916 0.575 RESID 24 (E): N 119.819 119.819 118.678 1.141 RESID 24 (E): HA 4.070 4.070 4.110 -0.040 RESID 24 (E): C 177.457 177.457 175.424 2.033 RESID 24 (E): CA 56.830 56.830 57.121 -0.291 RESID 24 (E): CB 26.800 26.800 27.109 -0.309 RESID 24 (E): H 7.867 7.867 8.098 -0.231 RESID 25 (C): N 114.633 114.633 118.911 -4.278 RESID 25 (C): HA 5.387 5.387 4.956 0.431 RESID 25 (C): C 174.760 174.760 173.736 1.024 RESID 25 (C): CA 54.761 54.761 57.791 -3.030 RESID 25 (C): CB 31.600 31.600 30.805 0.795 RESID 25 (C): H 8.156 8.156 8.405 -0.249 RESID 26 (T): N 109.312 109.312 113.076 -3.764 RESID 26 (T): HA 4.770 4.770 4.755 0.015 RESID 26 (T): C 173.499 173.499 175.017 -1.518 RESID 26 (T): CA 60.723 60.723 60.734 -0.011 RESID 26 (T): CB 72.000 72.000 71.046 0.954 RESID 26 (T): H 8.460 8.460 8.205 0.255 RESID 27 (E): N 122.233 122.233 124.414 -2.181 RESID 27 (E): HA 3.510 3.510 3.909 -0.399 RESID 27 (E): C 176.544 176.544 178.174 -1.630 RESID 27 (E): CA 60.550 60.550 60.865 -0.315 RESID 27 (E): CB 28.950 28.950 29.313 -0.363 RESID 27 (E): H 9.327 9.327 9.073 0.254 RESID 28 (S): N 112.925 112.925 114.444 -1.519 RESID 28 (S): HA 4.062 4.062 4.185 -0.123 RESID 28 (S): C 178.545 178.545 176.545 2.000 RESID 28 (S): CA 61.350 61.350 60.902 0.448 RESID 28 (S): CB 62.400 62.400 62.697 -0.297 RESID 28 (S): H 8.320 8.320 8.309 0.011 RESID 29 (E): N 121.736 121.736 122.452 -0.716 RESID 29 (E): HA 3.990 3.990 4.242 -0.252 RESID 29 (E): C 176.674 176.674 178.770 -2.096 RESID 29 (E): CA 59.750 59.750 58.606 1.144 RESID 29 (E): CB 29.470 29.470 29.641 -0.171 RESID 29 (E): H 7.512 7.512 7.615 -0.103 RESID 30 (V): N 119.480 119.480 120.728 -1.248 RESID 30 (V): HA 3.377 3.377 3.622 -0.245 RESID 30 (V): C 179.241 179.241 178.039 1.202 RESID 30 (V): CA 66.660 66.660 66.278 0.382 RESID 30 (V): CB 31.070 31.070 31.285 -0.215 RESID 30 (V): H 7.492 7.492 8.554 -1.062 RESID 31 (M): N 117.220 117.220 117.277 -0.057 RESID 31 (M): HA 3.870 3.870 3.948 -0.078 RESID 31 (M): C 177.936 177.936 178.200 -0.264 RESID 31 (M): CA 57.630 57.630 57.276 0.354 RESID 31 (M): CB 30.270 30.270 31.135 -0.865 RESID 31 (M): H 8.302 8.302 8.426 -0.124 RESID 32 (N): N 116.672 116.672 119.069 -2.397 RESID 32 (N): HA 4.390 4.390 4.364 0.025 RESID 32 (N): C 176.065 176.065 177.781 -1.716 RESID 32 (N): CA 56.030 56.030 56.609 -0.579 RESID 32 (N): CB 37.710 37.710 38.091 -0.381 RESID 32 (N): H 8.313 8.313 8.191 0.122 RESID 33 (S): N 117.471 117.471 115.950 1.521 RESID 33 (S): HA 4.150 4.150 4.197 -0.047 RESID 33 (S): C 178.806 178.806 176.588 2.218 RESID 33 (S): CA 62.950 62.950 61.466 1.484 RESID 33 (S): CB 62.600 62.600 63.098 -0.498 RESID 33 (S): H 7.851 7.851 7.687 0.164 RESID 34 (L): N 122.839 122.839 121.504 1.335 RESID 34 (L): HA 3.879 3.879 4.057 -0.178 RESID 34 (L): C 177.892 177.892 178.718 -0.826 RESID 34 (L): CA 57.630 57.630 57.018 0.612 RESID 34 (L): CB 40.800 40.800 41.819 -1.019 RESID 34 (L): H 8.128 8.128 7.393 0.735 RESID 35 (Y): N 116.666 116.666 120.387 -3.721 RESID 35 (Y): HA 4.610 4.610 4.521 0.089 RESID 35 (Y): C 179.067 179.067 177.123 1.944 RESID 35 (Y): CA 57.890 57.890 60.123 -2.233 RESID 35 (Y): CB 37.710 37.710 39.354 -1.644 RESID 35 (Y): H 7.924 7.924 8.338 -0.414 RESID 36 (S): N 114.801 114.801 115.186 -0.385 RESID 36 (S): HA 4.080 4.080 4.320 -0.240 RESID 36 (S): C 177.283 177.283 174.827 2.456 RESID 36 (S): CA 60.519 60.519 60.455 0.065 RESID 36 (S): CB 64.240 64.240 63.869 0.371 RESID 36 (S): H 7.715 7.715 8.524 -0.809 RESID 37 (G): N 109.803 109.803 108.157 1.646 RESID 37 (G): C 175.978 175.978 173.659 2.319 RESID 37 (G): CA 45.678 45.678 44.944 0.734 RESID 37 (G): H 8.017 8.017 7.699 0.318 RESID 38 (D): N 120.613 120.613 121.925 -1.312 RESID 38 (D): HA 5.025 5.025 5.040 -0.015 RESID 38 (D): C 173.368 173.368 175.806 -2.438 RESID 38 (D): CA 50.720 50.720 50.830 -0.110 RESID 38 (D): CB 41.420 41.420 41.770 -0.350 RESID 38 (D): H 8.006 8.006 8.010 -0.004 RESID 39 (P): HA 4.340 4.340 4.529 -0.189 RESID 39 (P): CA 63.750 63.750 63.886 -0.136 RESID 39 (P): CB 32.130 32.130 32.504 -0.374 RESID 40 (Q): N 115.056 115.056 116.549 -1.493 RESID 40 (Q): HA 4.280 4.280 4.297 -0.017 RESID 40 (Q): C 177.066 177.066 175.915 1.151 RESID 40 (Q): CA 54.710 54.710 55.216 -0.506 RESID 40 (Q): CB 28.680 28.680 28.653 0.027 RESID 40 (Q): H 8.237 8.237 8.323 -0.086 RESID 41 (D): N 122.839 122.839 120.450 2.389 RESID 41 (D): HA 4.313 4.313 4.475 -0.162 RESID 41 (D): C 175.804 175.804 177.887 -2.083 RESID 41 (D): CA 55.240 55.240 54.564 0.676 RESID 41 (D): CB 42.220 42.220 42.380 -0.160 RESID 41 (D): H 7.211 7.211 7.661 -0.450 RESID 42 (Q): N 124.547 124.547 124.964 -0.417 RESID 42 (Q): HA 3.860 3.860 4.030 -0.170 RESID 42 (Q): C 177.196 177.196 177.213 -0.017 RESID 42 (Q): CA 59.220 59.220 58.881 0.339 RESID 42 (Q): CB 28.400 28.400 28.671 -0.271 RESID 42 (Q): H 8.719 8.719 8.727 -0.008 RESID 43 (L): N 118.960 118.960 119.459 -0.499 RESID 43 (L): HA 3.685 3.685 3.990 -0.305 RESID 43 (L): C 178.066 178.066 178.679 -0.613 RESID 43 (L): CA 57.360 57.360 56.497 0.863 RESID 43 (L): CB 40.390 40.390 41.511 -1.121 RESID 43 (L): H 8.206 8.206 8.309 -0.103 RESID 44 (A): N 121.666 121.666 122.859 -1.193 RESID 44 (A): HA 3.879 3.879 4.146 -0.267 RESID 44 (A): C 178.327 178.327 179.927 -1.600 RESID 44 (A): CA 54.710 54.710 54.831 -0.122 RESID 44 (A): CB 18.580 18.580 18.363 0.218 RESID 44 (A): H 7.402 7.402 7.713 -0.311 RESID 45 (V): N 118.589 118.589 121.035 -2.446 RESID 45 (V): HA 3.660 3.660 3.671 -0.011 RESID 45 (V): C 179.893 179.893 177.739 2.154 RESID 45 (V): CA 66.400 66.400 66.566 -0.166 RESID 45 (V): CB 32.131 32.131 31.287 0.844 RESID 45 (V): H 8.449 8.449 8.549 -0.100 RESID 46 (A): N 121.006 121.006 122.371 -1.365 RESID 46 (A): HA 4.130 4.130 3.752 0.378 RESID 46 (A): C 179.110 179.110 179.096 0.014 RESID 46 (A): CA 54.970 54.970 55.024 -0.054 RESID 46 (A): CB 19.110 19.110 17.223 1.887 RESID 46 (A): H 7.654 7.654 7.894 -0.240 RESID 47 (Y): N 119.140 119.140 119.949 -0.809 RESID 47 (Y): HA 3.750 3.750 3.946 -0.196 RESID 47 (Y): C 179.328 179.328 177.762 1.566 RESID 47 (Y): CA 61.880 61.880 62.177 -0.297 RESID 47 (Y): CB 38.500 38.500 38.261 0.239 RESID 47 (Y): H 8.077 8.077 8.067 0.010 RESID 48 (H): N 116.422 116.422 118.081 -1.659 RESID 48 (H): HA 4.100 4.100 4.114 -0.014 RESID 48 (H): C 178.023 178.023 177.763 0.260 RESID 48 (H): CA 60.020 60.020 61.093 -1.073 RESID 48 (H): CB 28.940 28.940 29.694 -0.754 RESID 48 (H): H 8.326 8.326 8.378 -0.052 RESID 49 (L): N 120.974 120.974 120.310 0.664 RESID 49 (L): HA 4.155 4.155 3.977 0.178 RESID 49 (L): C 177.417 177.417 179.025 -1.608 RESID 49 (L): CA 57.890 57.890 58.182 -0.292 RESID 49 (L): CB 41.960 41.960 41.827 0.133 RESID 49 (L): H 8.237 8.237 8.367 -0.130 RESID 50 (I): N 119.715 119.715 119.270 0.445 RESID 50 (I): HA 3.620 3.620 3.659 -0.039 RESID 50 (I): C 179.502 179.502 177.882 1.620 RESID 50 (I): CA 65.060 65.060 65.270 -0.210 RESID 50 (I): CB 37.970 37.970 37.890 0.080 RESID 50 (I): H 7.543 7.543 8.573 -1.030 RESID 51 (I): N 117.995 117.995 122.078 -4.083 RESID 51 (I): HA 3.540 3.540 3.419 0.121 RESID 51 (I): C 179.197 179.197 177.558 1.639 RESID 51 (I): CA 63.740 63.740 65.904 -2.164 RESID 51 (I): CB 36.650 36.650 37.449 -0.799 RESID 51 (I): H 7.475 7.475 8.061 -0.586 RESID 52 (D): N 121.642 121.642 119.738 1.904 RESID 52 (D): HA 4.440 4.440 4.227 0.213 RESID 52 (D): C 179.197 179.197 178.361 0.836 RESID 52 (D): CA 57.100 57.100 58.213 -1.113 RESID 52 (D): CB 40.300 40.300 40.834 -0.534 RESID 52 (D): H 8.559 8.559 8.174 0.385 RESID 53 (N): N 117.131 117.131 118.107 -0.976 RESID 53 (N): HA 4.610 4.610 4.391 0.219 RESID 53 (N): C 178.545 178.545 177.598 0.947 RESID 53 (N): CA 54.700 54.700 56.090 -1.389 RESID 53 (N): CB 38.700 38.700 38.923 -0.223 RESID 53 (N): H 8.106 8.106 8.085 0.021 RESID 54 (R): N 119.929 119.929 119.455 0.474 RESID 54 (R): HA 4.120 4.120 4.056 0.064 RESID 54 (R): C 176.892 176.892 178.413 -1.521 RESID 54 (R): CA 58.160 58.160 59.030 -0.870 RESID 54 (R): CB 30.270 30.270 30.262 0.009 RESID 54 (R): H 7.797 7.797 8.231 -0.434 RESID 55 (R): N 119.227 119.227 117.811 1.416 RESID 55 (R): HA 4.174 4.174 4.337 -0.163 RESID 55 (R): C 175.108 175.108 177.759 -2.651 RESID 55 (R): CA 61.880 61.880 58.059 3.821 RESID 55 (R): CB 32.660 32.660 31.232 1.428 RESID 55 (R): H 7.857 7.857 8.187 -0.330 RESID 56 (I): N 116.676 116.676 116.787 -0.111 RESID 56 (I): HA 4.010 4.010 4.207 -0.197 RESID 56 (I): C 176.065 176.065 175.670 0.395 RESID 56 (I): CA 62.140 62.140 61.469 0.671 RESID 56 (I): CB 38.240 38.240 39.897 -1.657 RESID 56 (I): H 8.317 8.317 8.033 0.284 RESID 57 (M): N 122.058 122.058 115.199 6.859 RESID 57 (M): HA 4.420 4.420 4.077 0.343 RESID 57 (M): C 177.283 177.283 176.156 1.127 RESID 57 (M): CA 56.030 56.030 57.147 -1.117 RESID 57 (M): CB 32.515 32.515 31.965 0.550 RESID 57 (M): H 8.177 8.177 7.813 0.364 RESID 58 (N): N 118.892 118.892 116.980 1.912 RESID 58 (N): HA 4.690 4.690 4.527 0.163 RESID 58 (N): C 176.500 176.500 174.716 1.784 RESID 58 (N): CA 53.653 53.653 55.722 -2.069 RESID 58 (N): CB 38.770 38.770 37.611 1.159 RESID 58 (N): H 8.238 8.238 8.579 -0.341 RESID 59 (Q): N 120.456 120.456 119.625 0.831 RESID 59 (Q): HA 4.310 4.310 4.456 -0.146 RESID 59 (Q): C 175.326 175.326 174.479 0.847 RESID 59 (Q): CA 56.030 56.030 55.288 0.742 RESID 59 (Q): CB 28.800 28.800 30.916 -2.116 RESID 59 (Q): H 8.196 8.196 7.912 0.284 RESID 60 (A): N 125.116 125.116 122.118 2.998 RESID 60 (A): HA 4.382 4.382 4.066 0.316 RESID 60 (A): CA 52.300 52.300 53.193 -0.893 RESID 60 (A): CB 19.110 19.110 17.634 1.476 RESID 60 (A): H 8.293 8.293 8.624 -0.331 RESID 61 (S): N 115.686 115.686 114.284 1.402 RESID 61 (S): HA 4.470 4.470 4.290 0.180 RESID 61 (S): C 175.674 175.674 174.780 0.894 RESID 61 (S): CA 58.160 58.160 58.273 -0.113 RESID 61 (S): CB 63.740 63.740 63.694 0.046 RESID 61 (S): H 8.290 8.290 8.630 -0.340 N HA C CA CB H RESID 3 (H): 0.302 0.246 -0.352 -2.272 0.790 -0.050 RESID 4 (M): 4.103 0.109 -3.347 -1.302 2.334 -0.018 RESID 5 (S): 2.569 0.239 2.782 -2.334 0.372 0.406 RESID 6 (Y): 1.926 -0.137 -2.472 -1.367 -1.845 0.418 RESID 7 (D): 0.481 0.320 -3.096 -4.017 0.610 -0.505 RESID 8 (A): 3.632 0.331 -3.115 -1.533 0.597 0.444 RESID 9 (N): 0.961 -0.019 2.412 0.113 -0.470 0.758 RESID 10 (V): -1.301 0.227 0.089 -1.492 0.972 0.276 RESID 11 (I): -1.276 -0.384 1.174 -0.254 -5.302 0.024 RESID 12 (D): 0.633 -0.099 -1.072 -1.271 0.805 -0.064 RESID 13 (D): 1.003 0.019 -2.035 0.008 -0.282 -0.050 RESID 14 (E): -0.985 0.135 0.766 -0.211 -0.343 -0.765 RESID 15 (A): 1.480 0.158 0.036 0.394 0.728 0.563 RESID 16 (V): -1.595 -0.002 1.622 0.863 0.100 -0.477 RESID 17 (K): -0.650 0.052 -0.369 -0.010 -0.095 -0.289 RESID 18 (E): 0.730 0.106 -0.268 0.287 -0.261 -0.265 RESID 19 (V): 1.311 -0.121 0.866 1.563 0.620 -0.391 RESID 20 (C): -2.292 0.504 1.436 -0.165 -0.594 0.294 RESID 21 (E): -0.558 -0.007 0.010 1.169 0.083 0.008 RESID 22 (K): -0.144 -0.213 1.464 0.884 0.139 -0.267 RESID 23 (F): -2.961 -0.134 3.601 -0.061 -1.488 0.575 RESID 24 (E): 1.141 -0.040 2.033 -0.291 -0.309 -0.231 RESID 25 (C): -4.278 0.431 1.024 -3.030 0.795 -0.249 RESID 26 (T): -3.764 0.015 -1.518 -0.011 0.954 0.255 RESID 27 (E): -2.181 -0.399 -1.630 -0.315 -0.363 0.254 RESID 28 (S): -1.519 -0.123 2.000 0.448 -0.297 0.011 RESID 29 (E): -0.716 -0.252 -2.096 1.144 -0.171 -0.103 RESID 30 (V): -1.248 -0.245 1.202 0.382 -0.215 -1.062 RESID 31 (M): -0.057 -0.078 -0.264 0.354 -0.865 -0.124 RESID 32 (N): -2.397 0.025 -1.716 -0.579 -0.381 0.122 RESID 33 (S): 1.521 -0.047 2.218 1.484 -0.498 0.164 RESID 34 (L): 1.335 -0.178 -0.826 0.612 -1.019 0.735 RESID 35 (Y): -3.721 0.089 1.944 -2.233 -1.644 -0.414 RESID 36 (S): -0.385 -0.240 2.456 0.065 0.371 -0.809 RESID 37 (G): 1.646 ----- 2.319 0.734 ----- 0.318 RESID 38 (D): -1.312 -0.015 -2.438 -0.110 -0.350 -0.004 RESID 39 (P): ----- -0.189 ----- -0.136 -0.374 ----- RESID 40 (Q): -1.493 -0.017 1.151 -0.506 0.027 -0.086 RESID 41 (D): 2.389 -0.162 -2.083 0.676 -0.160 -0.450 RESID 42 (Q): -0.417 -0.170 -0.017 0.339 -0.271 -0.008 RESID 43 (L): -0.499 -0.305 -0.613 0.863 -1.121 -0.103 RESID 44 (A): -1.193 -0.267 -1.600 -0.122 0.218 -0.311 RESID 45 (V): -2.446 -0.011 2.154 -0.166 0.844 -0.100 RESID 46 (A): -1.365 0.378 0.014 -0.054 1.887 -0.240 RESID 47 (Y): -0.809 -0.196 1.566 -0.297 0.239 0.010 RESID 48 (H): -1.659 -0.014 0.260 -1.073 -0.754 -0.052 RESID 49 (L): 0.664 0.178 -1.608 -0.292 0.133 -0.130 RESID 50 (I): 0.445 -0.039 1.620 -0.210 0.080 -1.030 RESID 51 (I): -4.083 0.121 1.639 -2.164 -0.799 -0.586 RESID 52 (D): 1.904 0.213 0.836 -1.113 -0.534 0.385 RESID 53 (N): -0.976 0.219 0.947 -1.389 -0.223 0.021 RESID 54 (R): 0.474 0.064 -1.521 -0.870 0.009 -0.434 RESID 55 (R): 1.416 -0.163 -2.651 3.821 1.428 -0.330 RESID 56 (I): -0.111 -0.197 0.395 0.671 -1.657 0.284 RESID 57 (M): 6.859 0.343 1.127 -1.117 0.550 0.364 RESID 58 (N): 1.912 0.163 1.784 -2.069 1.159 -0.341 RESID 59 (Q): 0.831 -0.146 0.847 0.742 -2.116 0.284 RESID 60 (A): 2.998 0.316 ----- -0.893 1.476 -0.331 RESID 61 (S): 1.402 0.180 0.894 -0.113 0.046 -0.340 DATA CS_STAT_INFO N RMS: 2.067 ppm Count: 58 Average Difference: 0.040 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 61 Average Difference: -0.020 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.721 ppm Count: 57 Average Difference: -0.175 +/- 1.727 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 60 Average Difference: 0.280 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 59 Average Difference: 0.125 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 58 Average Difference: 0.070 +/- 0.395 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.663 -0.233 RESID 2 (P): CA 62.947 62.947 62.255 0.692 RESID 2 (P): CB 32.130 32.130 33.299 -1.169 RESID 3 (H): N 119.985 119.985 117.375 2.610 RESID 3 (H): HA 4.606 4.606 4.450 0.156 RESID 3 (H): C 176.587 176.587 174.807 1.780 RESID 3 (H): CA 56.185 56.185 57.521 -1.336 RESID 3 (H): CB 30.471 30.471 30.093 0.378 RESID 3 (H): H 8.526 8.526 8.309 0.217 RESID 4 (M): N 122.338 122.338 115.059 7.279 RESID 4 (M): HA 4.448 4.448 4.681 -0.233 RESID 4 (M): C 175.108 175.108 174.960 0.148 RESID 4 (M): CA 55.562 55.562 54.611 0.951 RESID 4 (M): CB 33.141 33.141 35.742 -2.601 RESID 4 (M): H 8.337 8.337 7.807 0.530 RESID 5 (S): N 116.990 116.990 115.469 1.521 RESID 5 (S): HA 4.400 4.400 4.509 -0.109 RESID 5 (S): C 177.979 177.979 173.210 4.769 RESID 5 (S): CA 58.039 58.039 59.325 -1.286 RESID 5 (S): CB 63.797 63.797 63.230 0.567 RESID 5 (S): H 8.330 8.330 8.735 -0.405 RESID 6 (Y): N 122.027 122.027 118.573 3.454 RESID 6 (Y): HA 4.510 4.510 5.096 -0.586 RESID 6 (Y): C 174.060 174.060 173.576 0.484 RESID 6 (Y): CA 57.800 57.800 56.683 1.117 RESID 6 (Y): CB 38.685 38.685 39.841 -1.156 RESID 6 (Y): H 8.201 8.201 7.737 0.464 RESID 7 (D): N 122.439 122.439 120.141 2.298 RESID 7 (D): HA 4.549 4.549 4.778 -0.229 RESID 7 (D): C 175.150 175.150 174.799 0.351 RESID 7 (D): CA 53.640 53.640 53.414 0.226 RESID 7 (D): CB 41.300 41.300 42.250 -0.950 RESID 7 (D): H 8.119 8.119 8.331 -0.212 RESID 8 (A): N 124.655 124.655 121.430 3.225 RESID 8 (A): HA 4.230 4.230 4.257 -0.027 RESID 8 (A): C 175.935 175.935 177.615 -1.680 RESID 8 (A): CA 52.893 52.893 53.296 -0.403 RESID 8 (A): CB 18.850 18.850 19.295 -0.445 RESID 8 (A): H 8.235 8.235 8.291 -0.056 RESID 9 (N): N 116.133 116.133 116.873 -0.740 RESID 9 (N): HA 4.690 4.690 4.725 -0.035 RESID 9 (N): C 177.718 177.718 175.975 1.743 RESID 9 (N): CA 53.800 53.800 53.776 0.024 RESID 9 (N): CB 38.770 38.770 39.233 -0.462 RESID 9 (N): H 8.417 8.417 8.017 0.400 RESID 10 (V): N 119.557 119.557 121.485 -1.928 RESID 10 (V): HA 4.177 4.177 3.868 0.309 RESID 10 (V): C 174.930 174.930 175.537 -0.607 RESID 10 (V): CA 61.880 61.880 63.654 -1.774 RESID 10 (V): CB 32.660 32.660 32.666 -0.006 RESID 10 (V): H 7.859 7.859 8.330 -0.471 RESID 11 (I): N 126.561 126.561 128.159 -1.598 RESID 11 (I): HA 4.040 4.040 4.302 -0.262 RESID 11 (I): C 175.935 175.935 175.194 0.741 RESID 11 (I): CA 59.500 59.500 60.906 -1.406 RESID 11 (I): CB 37.700 37.700 39.252 -1.552 RESID 11 (I): H 8.283 8.283 8.166 0.117 RESID 12 (D): N 128.161 128.161 126.060 2.101 RESID 12 (D): HA 4.730 4.730 4.878 -0.148 RESID 12 (D): C 174.891 174.891 176.455 -1.564 RESID 12 (D): CA 53.427 53.427 53.107 0.320 RESID 12 (D): CB 42.220 42.220 42.388 -0.168 RESID 12 (D): H 8.477 8.477 8.366 0.111 RESID 13 (D): N 127.435 127.435 127.747 -0.312 RESID 13 (D): HA 4.316 4.316 4.350 -0.034 RESID 13 (D): C 175.369 175.369 177.721 -2.352 RESID 13 (D): CA 57.600 57.600 57.498 0.102 RESID 13 (D): CB 41.160 41.160 41.059 0.101 RESID 13 (D): H 8.698 8.698 8.915 -0.217 RESID 14 (E): N 119.796 119.796 119.815 -0.019 RESID 14 (E): HA 4.035 4.035 4.081 -0.046 RESID 14 (E): C 178.588 178.588 178.185 0.403 RESID 14 (E): CA 59.500 59.500 59.434 0.066 RESID 14 (E): CB 28.900 28.900 29.713 -0.813 RESID 14 (E): H 8.205 8.205 8.661 -0.456 RESID 15 (A): N 124.156 124.156 122.880 1.276 RESID 15 (A): HA 4.176 4.176 4.014 0.162 RESID 15 (A): C 179.502 179.502 179.625 -0.123 RESID 15 (A): CA 55.000 55.000 55.019 -0.019 RESID 15 (A): CB 18.900 18.900 18.241 0.659 RESID 15 (A): H 8.473 8.473 7.795 0.678 RESID 16 (V): N 117.585 117.585 119.459 -1.874 RESID 16 (V): HA 3.534 3.534 3.568 -0.034 RESID 16 (V): C 179.545 179.545 178.163 1.382 RESID 16 (V): CA 68.000 68.000 67.668 0.332 RESID 16 (V): CB 31.600 31.600 31.461 0.139 RESID 16 (V): H 8.181 8.181 8.545 -0.364 RESID 17 (K): N 119.377 119.377 119.128 0.249 RESID 17 (K): HA 3.956 3.956 3.920 0.036 RESID 17 (K): C 178.197 178.197 178.927 -0.730 RESID 17 (K): CA 60.020 60.020 60.059 -0.039 RESID 17 (K): CB 32.130 32.130 32.139 -0.009 RESID 17 (K): H 8.001 8.001 8.255 -0.254 RESID 18 (E): N 120.395 120.395 120.180 0.215 RESID 18 (E): HA 4.140 4.140 4.085 0.055 RESID 18 (E): C 178.849 178.849 178.862 -0.013 RESID 18 (E): CA 59.800 59.800 59.435 0.365 RESID 18 (E): CB 29.493 29.493 29.727 -0.234 RESID 18 (E): H 7.943 7.943 7.991 -0.048 RESID 19 (V): N 121.088 121.088 120.089 0.999 RESID 19 (V): HA 3.650 3.650 3.692 -0.042 RESID 19 (V): C 179.415 179.415 178.326 1.089 RESID 19 (V): CA 67.980 67.980 66.845 1.135 RESID 19 (V): CB 31.600 31.600 30.988 0.612 RESID 19 (V): H 8.335 8.335 8.688 -0.353 RESID 20 (C): N 117.290 117.290 118.008 -0.718 RESID 20 (C): HA 4.680 4.680 4.197 0.483 RESID 20 (C): C 178.110 178.110 176.946 1.164 RESID 20 (C): CA 63.200 63.200 63.521 -0.321 RESID 20 (C): CB 26.800 26.800 27.283 -0.483 RESID 20 (C): H 8.434 8.434 8.455 -0.021 RESID 21 (E): N 118.195 118.195 119.684 -1.489 RESID 21 (E): HA 4.139 4.139 4.158 -0.019 RESID 21 (E): C 178.153 178.153 178.391 -0.238 RESID 21 (E): CA 59.750 59.750 58.893 0.857 RESID 21 (E): CB 29.500 29.500 29.466 0.034 RESID 21 (E): H 7.972 7.972 7.572 0.400 RESID 22 (K): N 119.095 119.095 118.263 0.832 RESID 22 (K): HA 4.005 4.005 4.160 -0.155 RESID 22 (K): C 179.371 179.371 178.570 0.801 RESID 22 (K): CA 58.700 58.700 58.684 0.016 RESID 22 (K): CB 32.920 32.920 32.819 0.101 RESID 22 (K): H 8.071 8.071 8.230 -0.159 RESID 23 (F): N 114.252 114.252 117.305 -3.053 RESID 23 (F): HA 4.430 4.430 4.544 -0.114 RESID 23 (F): C 178.197 178.197 174.799 3.398 RESID 23 (F): CA 58.430 58.430 57.828 0.602 RESID 23 (F): CB 38.770 38.770 40.011 -1.240 RESID 23 (F): H 8.491 8.491 8.306 0.185 RESID 24 (E): N 119.819 119.819 114.890 4.929 RESID 24 (E): HA 4.070 4.070 4.020 0.050 RESID 24 (E): C 177.457 177.457 175.600 1.857 RESID 24 (E): CA 56.830 56.830 57.256 -0.426 RESID 24 (E): CB 26.800 26.800 26.853 -0.053 RESID 24 (E): H 7.867 7.867 8.398 -0.531 RESID 25 (C): N 114.633 114.633 115.675 -1.042 RESID 25 (C): HA 5.387 5.387 4.816 0.571 RESID 25 (C): C 174.760 174.760 174.740 0.020 RESID 25 (C): CA 54.761 54.761 55.512 -0.751 RESID 25 (C): CB 31.600 31.600 31.020 0.581 RESID 25 (C): H 8.156 8.156 7.442 0.714 RESID 26 (T): N 109.312 109.312 112.370 -3.058 RESID 26 (T): HA 4.770 4.770 4.646 0.124 RESID 26 (T): C 173.499 173.499 175.484 -1.985 RESID 26 (T): CA 60.723 60.723 60.607 0.116 RESID 26 (T): CB 72.000 72.000 71.792 0.208 RESID 26 (T): H 8.460 8.460 9.234 -0.774 RESID 27 (E): N 122.233 122.233 122.731 -0.498 RESID 27 (E): HA 3.510 3.510 3.926 -0.416 RESID 27 (E): C 176.544 176.544 178.713 -2.169 RESID 27 (E): CA 60.550 60.550 61.001 -0.451 RESID 27 (E): CB 28.950 28.950 29.171 -0.220 RESID 27 (E): H 9.327 9.327 8.967 0.360 RESID 28 (S): N 112.925 112.925 114.523 -1.598 RESID 28 (S): HA 4.062 4.062 4.134 -0.072 RESID 28 (S): C 178.545 178.545 176.873 1.672 RESID 28 (S): CA 61.350 61.350 61.118 0.232 RESID 28 (S): CB 62.400 62.400 62.586 -0.186 RESID 28 (S): H 8.320 8.320 8.545 -0.225 RESID 29 (E): N 121.736 121.736 121.846 -0.110 RESID 29 (E): HA 3.990 3.990 4.107 -0.117 RESID 29 (E): C 176.674 176.674 178.470 -1.796 RESID 29 (E): CA 59.750 59.750 59.169 0.582 RESID 29 (E): CB 29.470 29.470 29.676 -0.206 RESID 29 (E): H 7.512 7.512 7.726 -0.214 RESID 30 (V): N 119.480 119.480 119.959 -0.479 RESID 30 (V): HA 3.377 3.377 3.641 -0.264 RESID 30 (V): C 179.241 179.241 177.759 1.482 RESID 30 (V): CA 66.660 66.660 66.026 0.634 RESID 30 (V): CB 31.070 31.070 31.265 -0.195 RESID 30 (V): H 7.492 7.492 7.422 0.070 RESID 31 (M): N 117.220 117.220 117.774 -0.554 RESID 31 (M): HA 3.870 3.870 3.941 -0.071 RESID 31 (M): C 177.936 177.936 178.417 -0.481 RESID 31 (M): CA 57.630 57.630 57.924 -0.294 RESID 31 (M): CB 30.270 30.270 31.112 -0.842 RESID 31 (M): H 8.302 8.302 8.674 -0.372 RESID 32 (N): N 116.672 116.672 118.822 -2.150 RESID 32 (N): HA 4.390 4.390 4.437 -0.047 RESID 32 (N): C 176.065 176.065 177.566 -1.501 RESID 32 (N): CA 56.030 56.030 56.573 -0.543 RESID 32 (N): CB 37.710 37.710 38.495 -0.785 RESID 32 (N): H 8.313 8.313 8.145 0.168 RESID 33 (S): N 117.471 117.471 114.260 3.211 RESID 33 (S): HA 4.150 4.150 4.295 -0.145 RESID 33 (S): C 178.806 178.806 175.560 3.246 RESID 33 (S): CA 62.950 62.950 60.701 2.249 RESID 33 (S): CB 62.600 62.600 63.371 -0.771 RESID 33 (S): H 7.851 7.851 7.663 0.188 RESID 34 (L): N 122.839 122.839 119.311 3.528 RESID 34 (L): HA 3.879 3.879 4.277 -0.398 RESID 34 (L): C 177.892 177.892 177.423 0.469 RESID 34 (L): CA 57.630 57.630 55.880 1.750 RESID 34 (L): CB 40.800 40.800 42.486 -1.686 RESID 34 (L): H 8.128 8.128 7.367 0.761 RESID 35 (Y): N 116.666 116.666 117.661 -0.995 RESID 35 (Y): HA 4.610 4.610 4.567 0.043 RESID 35 (Y): C 179.067 179.067 175.935 3.132 RESID 35 (Y): CA 57.890 57.890 59.909 -2.019 RESID 35 (Y): CB 37.710 37.710 41.522 -3.812 RESID 35 (Y): H 7.924 7.924 7.915 0.009 RESID 36 (S): N 114.801 114.801 112.748 2.053 RESID 36 (S): HA 4.080 4.080 4.445 -0.365 RESID 36 (S): C 177.283 177.283 175.020 2.263 RESID 36 (S): CA 60.519 60.519 58.836 1.683 RESID 36 (S): CB 64.240 64.240 66.716 -2.476 RESID 36 (S): H 7.715 7.715 8.584 -0.869 RESID 37 (G): N 109.803 109.803 111.777 -1.974 RESID 37 (G): C 175.978 175.978 172.691 3.287 RESID 37 (G): CA 45.678 45.678 45.216 0.462 RESID 37 (G): H 8.017 8.017 7.944 0.073 RESID 38 (D): N 120.613 120.613 118.648 1.965 RESID 38 (D): HA 5.025 5.025 4.995 0.030 RESID 38 (D): C 173.368 173.368 174.659 -1.291 RESID 38 (D): CA 50.720 50.720 51.998 -1.278 RESID 38 (D): CB 41.420 41.420 42.952 -1.532 RESID 38 (D): H 8.006 8.006 8.053 -0.048 RESID 39 (P): HA 4.340 4.340 4.294 0.046 RESID 39 (P): CA 63.750 63.750 64.576 -0.826 RESID 39 (P): CB 32.130 32.130 32.082 0.048 RESID 40 (Q): N 115.056 115.056 115.573 -0.517 RESID 40 (Q): HA 4.280 4.280 4.169 0.111 RESID 40 (Q): C 177.066 177.066 176.117 0.949 RESID 40 (Q): CA 54.710 54.710 55.881 -1.171 RESID 40 (Q): CB 28.680 28.680 29.194 -0.514 RESID 40 (Q): H 8.237 8.237 8.243 -0.006 RESID 41 (D): N 122.839 122.839 121.205 1.634 RESID 41 (D): HA 4.313 4.313 4.597 -0.284 RESID 41 (D): C 175.804 175.804 177.303 -1.499 RESID 41 (D): CA 55.240 55.240 54.255 0.985 RESID 41 (D): CB 42.220 42.220 42.678 -0.458 RESID 41 (D): H 7.211 7.211 7.839 -0.628 RESID 42 (Q): N 124.547 124.547 123.079 1.468 RESID 42 (Q): HA 3.860 3.860 4.056 -0.196 RESID 42 (Q): C 177.196 177.196 177.943 -0.747 RESID 42 (Q): CA 59.220 59.220 59.468 -0.248 RESID 42 (Q): CB 28.400 28.400 29.078 -0.678 RESID 42 (Q): H 8.719 8.719 8.827 -0.108 RESID 43 (L): N 118.960 118.960 118.261 0.699 RESID 43 (L): HA 3.685 3.685 3.912 -0.227 RESID 43 (L): C 178.066 178.066 178.764 -0.698 RESID 43 (L): CA 57.360 57.360 57.517 -0.157 RESID 43 (L): CB 40.390 40.390 41.642 -1.252 RESID 43 (L): H 8.206 8.206 8.317 -0.111 RESID 44 (A): N 121.666 121.666 122.156 -0.490 RESID 44 (A): HA 3.879 3.879 4.210 -0.331 RESID 44 (A): C 178.327 178.327 179.998 -1.671 RESID 44 (A): CA 54.710 54.710 54.680 0.030 RESID 44 (A): CB 18.580 18.580 18.482 0.098 RESID 44 (A): H 7.402 7.402 7.570 -0.168 RESID 45 (V): N 118.589 118.589 121.077 -2.488 RESID 45 (V): HA 3.660 3.660 3.640 0.020 RESID 45 (V): C 179.893 179.893 177.660 2.233 RESID 45 (V): CA 66.400 66.400 66.725 -0.325 RESID 45 (V): CB 32.131 32.131 31.693 0.438 RESID 45 (V): H 8.449 8.449 8.616 -0.167 RESID 46 (A): N 121.006 121.006 122.438 -1.432 RESID 46 (A): HA 4.130 4.130 3.743 0.387 RESID 46 (A): C 179.110 179.110 178.875 0.235 RESID 46 (A): CA 54.970 54.970 55.146 -0.176 RESID 46 (A): CB 19.110 19.110 17.130 1.980 RESID 46 (A): H 7.654 7.654 8.086 -0.432 RESID 47 (Y): N 119.140 119.140 119.816 -0.676 RESID 47 (Y): HA 3.750 3.750 3.941 -0.191 RESID 47 (Y): C 179.328 179.328 177.722 1.606 RESID 47 (Y): CA 61.880 61.880 62.086 -0.206 RESID 47 (Y): CB 38.500 38.500 38.268 0.232 RESID 47 (Y): H 8.077 8.077 7.598 0.479 RESID 48 (H): N 116.422 116.422 118.135 -1.713 RESID 48 (H): HA 4.100 4.100 4.101 -0.001 RESID 48 (H): C 178.023 178.023 177.732 0.291 RESID 48 (H): CA 60.020 60.020 61.131 -1.111 RESID 48 (H): CB 28.940 28.940 29.696 -0.756 RESID 48 (H): H 8.326 8.326 8.397 -0.071 RESID 49 (L): N 120.974 120.974 120.559 0.415 RESID 49 (L): HA 4.155 4.155 4.027 0.128 RESID 49 (L): C 177.417 177.417 179.179 -1.762 RESID 49 (L): CA 57.890 57.890 58.028 -0.138 RESID 49 (L): CB 41.960 41.960 41.757 0.203 RESID 49 (L): H 8.237 8.237 8.388 -0.151 RESID 50 (I): N 119.715 119.715 119.656 0.059 RESID 50 (I): HA 3.620 3.620 3.657 -0.037 RESID 50 (I): C 179.502 179.502 178.079 1.423 RESID 50 (I): CA 65.060 65.060 65.530 -0.470 RESID 50 (I): CB 37.970 37.970 37.925 0.045 RESID 50 (I): H 7.543 7.543 8.429 -0.886 RESID 51 (I): N 117.995 117.995 121.924 -3.929 RESID 51 (I): HA 3.540 3.540 3.386 0.154 RESID 51 (I): C 179.197 179.197 177.484 1.713 RESID 51 (I): CA 63.740 63.740 65.793 -2.053 RESID 51 (I): CB 36.650 36.650 37.214 -0.564 RESID 51 (I): H 7.475 7.475 8.053 -0.578 RESID 52 (D): N 121.642 121.642 120.445 1.197 RESID 52 (D): HA 4.440 4.440 4.273 0.167 RESID 52 (D): C 179.197 179.197 178.909 0.288 RESID 52 (D): CA 57.100 57.100 57.886 -0.786 RESID 52 (D): CB 40.300 40.300 40.118 0.182 RESID 52 (D): H 8.559 8.559 8.261 0.298 RESID 53 (N): N 117.131 117.131 118.434 -1.303 RESID 53 (N): HA 4.610 4.610 4.393 0.217 RESID 53 (N): C 178.545 178.545 177.855 0.690 RESID 53 (N): CA 54.700 54.700 56.273 -1.573 RESID 53 (N): CB 38.700 38.700 38.666 0.034 RESID 53 (N): H 8.106 8.106 8.285 -0.179 RESID 54 (R): N 119.929 119.929 120.143 -0.214 RESID 54 (R): HA 4.120 4.120 3.994 0.126 RESID 54 (R): C 176.892 176.892 177.807 -0.915 RESID 54 (R): CA 58.160 58.160 58.858 -0.698 RESID 54 (R): CB 30.270 30.270 30.331 -0.061 RESID 54 (R): H 7.797 7.797 8.192 -0.395 RESID 55 (R): N 119.227 119.227 116.865 2.362 RESID 55 (R): HA 4.174 4.174 4.313 -0.139 RESID 55 (R): C 175.108 175.108 178.343 -3.235 RESID 55 (R): CA 61.880 61.880 58.017 3.863 RESID 55 (R): CB 32.660 32.660 30.829 1.831 RESID 55 (R): H 7.857 7.857 8.112 -0.255 RESID 56 (I): N 116.676 116.676 119.396 -2.720 RESID 56 (I): HA 4.010 4.010 4.137 -0.127 RESID 56 (I): C 176.065 176.065 176.835 -0.770 RESID 56 (I): CA 62.140 62.140 62.250 -0.110 RESID 56 (I): CB 38.240 38.240 38.624 -0.384 RESID 56 (I): H 8.317 8.317 8.471 -0.154 RESID 57 (M): N 122.058 122.058 118.566 3.492 RESID 57 (M): HA 4.420 4.420 4.725 -0.305 RESID 57 (M): C 177.283 177.283 175.393 1.890 RESID 57 (M): CA 56.030 56.030 53.221 2.809 RESID 57 (M): CB 32.515 32.515 32.125 0.390 RESID 57 (M): H 8.177 8.177 7.802 0.375 RESID 58 (N): N 118.892 118.892 120.308 -1.416 RESID 58 (N): HA 4.690 4.690 4.454 0.236 RESID 58 (N): C 176.500 176.500 176.253 0.247 RESID 58 (N): CA 53.653 53.653 55.073 -1.420 RESID 58 (N): CB 38.770 38.770 38.617 0.153 RESID 58 (N): H 8.238 8.238 8.821 -0.583 RESID 59 (Q): N 120.456 120.456 117.629 2.827 RESID 59 (Q): HA 4.310 4.310 4.209 0.101 RESID 59 (Q): C 175.326 175.326 175.674 -0.348 RESID 59 (Q): CA 56.030 56.030 56.294 -0.264 RESID 59 (Q): CB 28.800 28.800 28.773 0.027 RESID 59 (Q): H 8.196 8.196 8.160 0.036 RESID 60 (A): N 125.116 125.116 123.507 1.609 RESID 60 (A): HA 4.382 4.382 4.183 0.199 RESID 60 (A): CA 52.300 52.300 53.091 -0.791 RESID 60 (A): CB 19.110 19.110 18.660 0.451 RESID 60 (A): H 8.293 8.293 7.574 0.719 RESID 61 (S): N 115.686 115.686 117.142 -1.456 RESID 61 (S): HA 4.470 4.470 4.554 -0.084 RESID 61 (S): C 175.674 175.674 173.835 1.839 RESID 61 (S): CA 58.160 58.160 58.897 -0.737 RESID 61 (S): CB 63.740 63.740 63.852 -0.112 RESID 61 (S): H 8.290 8.290 8.630 -0.340 N HA C CA CB H RESID 3 (H): 2.610 0.156 1.780 -1.336 0.378 0.217 RESID 4 (M): 7.279 -0.233 0.148 0.951 -2.601 0.530 RESID 5 (S): 1.521 -0.109 4.769 -1.286 0.567 -0.405 RESID 6 (Y): 3.454 -0.586 0.484 1.117 -1.156 0.464 RESID 7 (D): 2.298 -0.229 0.351 0.226 -0.950 -0.212 RESID 8 (A): 3.225 -0.027 -1.680 -0.403 -0.445 -0.056 RESID 9 (N): -0.740 -0.035 1.743 0.024 -0.462 0.400 RESID 10 (V): -1.928 0.309 -0.607 -1.774 -0.006 -0.471 RESID 11 (I): -1.598 -0.262 0.741 -1.406 -1.552 0.117 RESID 12 (D): 2.101 -0.148 -1.564 0.320 -0.168 0.111 RESID 13 (D): -0.312 -0.034 -2.352 0.102 0.101 -0.217 RESID 14 (E): -0.019 -0.046 0.403 0.066 -0.813 -0.456 RESID 15 (A): 1.276 0.162 -0.123 -0.019 0.659 0.678 RESID 16 (V): -1.874 -0.034 1.382 0.332 0.139 -0.364 RESID 17 (K): 0.249 0.036 -0.730 -0.039 -0.009 -0.254 RESID 18 (E): 0.215 0.055 -0.013 0.365 -0.234 -0.048 RESID 19 (V): 0.999 -0.042 1.089 1.135 0.612 -0.353 RESID 20 (C): -0.718 0.483 1.164 -0.321 -0.483 -0.021 RESID 21 (E): -1.489 -0.019 -0.238 0.857 0.034 0.400 RESID 22 (K): 0.832 -0.155 0.801 0.016 0.101 -0.159 RESID 23 (F): -3.053 -0.114 3.398 0.602 -1.240 0.185 RESID 24 (E): 4.929 0.050 1.857 -0.426 -0.053 -0.531 RESID 25 (C): -1.042 0.571 0.020 -0.751 0.581 0.714 RESID 26 (T): -3.058 0.124 -1.985 0.116 0.208 -0.774 RESID 27 (E): -0.498 -0.416 -2.169 -0.451 -0.220 0.360 RESID 28 (S): -1.598 -0.072 1.672 0.232 -0.186 -0.225 RESID 29 (E): -0.110 -0.117 -1.796 0.582 -0.206 -0.214 RESID 30 (V): -0.479 -0.264 1.482 0.634 -0.195 0.070 RESID 31 (M): -0.554 -0.071 -0.481 -0.294 -0.842 -0.372 RESID 32 (N): -2.150 -0.047 -1.501 -0.543 -0.785 0.168 RESID 33 (S): 3.211 -0.145 3.246 2.249 -0.771 0.188 RESID 34 (L): 3.528 -0.398 0.469 1.750 -1.686 0.761 RESID 35 (Y): -0.995 0.043 3.132 -2.019 -3.812 0.009 RESID 36 (S): 2.053 -0.365 2.263 1.683 -2.476 -0.869 RESID 37 (G): -1.974 ----- 3.287 0.462 ----- 0.073 RESID 38 (D): 1.965 0.030 -1.291 -1.278 -1.532 -0.048 RESID 39 (P): ----- 0.046 ----- -0.826 0.048 ----- RESID 40 (Q): -0.517 0.111 0.949 -1.171 -0.514 -0.006 RESID 41 (D): 1.634 -0.284 -1.499 0.985 -0.458 -0.628 RESID 42 (Q): 1.468 -0.196 -0.747 -0.248 -0.678 -0.108 RESID 43 (L): 0.699 -0.227 -0.698 -0.157 -1.252 -0.111 RESID 44 (A): -0.490 -0.331 -1.671 0.030 0.098 -0.168 RESID 45 (V): -2.488 0.020 2.233 -0.325 0.438 -0.167 RESID 46 (A): -1.432 0.387 0.235 -0.176 1.980 -0.432 RESID 47 (Y): -0.676 -0.191 1.606 -0.206 0.232 0.479 RESID 48 (H): -1.713 -0.001 0.291 -1.111 -0.756 -0.071 RESID 49 (L): 0.415 0.128 -1.762 -0.138 0.203 -0.151 RESID 50 (I): 0.059 -0.037 1.423 -0.470 0.045 -0.886 RESID 51 (I): -3.929 0.154 1.713 -2.053 -0.564 -0.578 RESID 52 (D): 1.197 0.167 0.288 -0.786 0.182 0.298 RESID 53 (N): -1.303 0.217 0.690 -1.573 0.034 -0.179 RESID 54 (R): -0.214 0.126 -0.915 -0.698 -0.061 -0.395 RESID 55 (R): 2.362 -0.139 -3.235 3.863 1.831 -0.255 RESID 56 (I): -2.720 -0.127 -0.770 -0.110 -0.384 -0.154 RESID 57 (M): 3.492 -0.305 1.890 2.809 0.390 0.375 RESID 58 (N): -1.416 0.236 0.247 -1.420 0.153 -0.583 RESID 59 (Q): 2.827 0.101 -0.348 -0.264 0.027 0.036 RESID 60 (A): 1.609 0.199 ----- -0.791 0.451 0.719 RESID 61 (S): -1.456 -0.084 1.839 -0.737 -0.112 -0.340 DATA CS_STAT_INFO N RMS: 2.176 ppm Count: 58 Average Difference: -0.258 +/- 2.179 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 61 Average Difference: 0.036 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.685 ppm Count: 57 Average Difference: -0.367 +/- 1.659 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 60 Average Difference: 0.057 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 59 Average Difference: 0.328 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 58 Average Difference: 0.067 +/- 0.394 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.588 -0.158 RESID 2 (P): CA 62.947 62.947 62.896 0.051 RESID 2 (P): CB 32.130 32.130 32.160 -0.030 RESID 3 (H): N 119.985 119.985 118.278 1.707 RESID 3 (H): HA 4.606 4.606 4.778 -0.172 RESID 3 (H): C 176.587 176.587 173.718 2.869 RESID 3 (H): CA 56.185 56.185 55.140 1.045 RESID 3 (H): CB 30.471 30.471 30.481 -0.010 RESID 3 (H): H 8.526 8.526 8.093 0.433 RESID 4 (M): N 122.338 122.338 121.508 0.830 RESID 4 (M): HA 4.448 4.448 4.418 0.030 RESID 4 (M): C 175.108 175.108 176.083 -0.975 RESID 4 (M): CA 55.562 55.562 56.959 -1.397 RESID 4 (M): CB 33.141 33.141 31.744 1.397 RESID 4 (M): H 8.337 8.337 8.936 -0.599 RESID 5 (S): N 116.990 116.990 120.176 -3.186 RESID 5 (S): HA 4.400 4.400 4.569 -0.169 RESID 5 (S): C 177.979 177.979 173.615 4.364 RESID 5 (S): CA 58.039 58.039 58.827 -0.788 RESID 5 (S): CB 63.797 63.797 65.981 -2.184 RESID 5 (S): H 8.330 8.330 9.621 -1.291 RESID 6 (Y): N 122.027 122.027 121.672 0.355 RESID 6 (Y): HA 4.510 4.510 4.781 -0.271 RESID 6 (Y): C 174.060 174.060 174.172 -0.112 RESID 6 (Y): CA 57.800 57.800 57.330 0.470 RESID 6 (Y): CB 38.685 38.685 40.934 -2.249 RESID 6 (Y): H 8.201 8.201 8.482 -0.281 RESID 7 (D): N 122.439 122.439 124.725 -2.286 RESID 7 (D): HA 4.549 4.549 4.186 0.363 RESID 7 (D): C 175.150 175.150 176.188 -1.038 RESID 7 (D): CA 53.640 53.640 56.638 -2.998 RESID 7 (D): CB 41.300 41.300 40.430 0.870 RESID 7 (D): H 8.119 8.119 7.844 0.275 RESID 8 (A): N 124.655 124.655 118.320 6.335 RESID 8 (A): HA 4.230 4.230 4.096 0.134 RESID 8 (A): C 175.935 175.935 178.010 -2.075 RESID 8 (A): CA 52.893 52.893 53.878 -0.985 RESID 8 (A): CB 18.850 18.850 19.191 -0.341 RESID 8 (A): H 8.235 8.235 7.288 0.947 RESID 9 (N): N 116.133 116.133 116.916 -0.783 RESID 9 (N): HA 4.690 4.690 4.798 -0.108 RESID 9 (N): C 177.718 177.718 176.488 1.230 RESID 9 (N): CA 53.800 53.800 53.524 0.276 RESID 9 (N): CB 38.770 38.770 40.421 -1.651 RESID 9 (N): H 8.417 8.417 7.934 0.483 RESID 10 (V): N 119.557 119.557 118.827 0.730 RESID 10 (V): HA 4.177 4.177 4.124 0.053 RESID 10 (V): C 174.930 174.930 176.222 -1.292 RESID 10 (V): CA 61.880 61.880 62.708 -0.828 RESID 10 (V): CB 32.660 32.660 32.248 0.412 RESID 10 (V): H 7.859 7.859 7.908 -0.049 RESID 11 (I): N 126.561 126.561 122.911 3.650 RESID 11 (I): HA 4.040 4.040 4.260 -0.220 RESID 11 (I): C 175.935 175.935 175.938 -0.003 RESID 11 (I): CA 59.500 59.500 60.863 -1.363 RESID 11 (I): CB 37.700 37.700 39.494 -1.794 RESID 11 (I): H 8.283 8.283 8.182 0.101 RESID 12 (D): N 128.161 128.161 127.175 0.986 RESID 12 (D): HA 4.730 4.730 4.808 -0.078 RESID 12 (D): C 174.891 174.891 175.912 -1.021 RESID 12 (D): CA 53.427 53.427 53.359 0.068 RESID 12 (D): CB 42.220 42.220 42.072 0.148 RESID 12 (D): H 8.477 8.477 8.531 -0.054 RESID 13 (D): N 127.435 127.435 127.380 0.055 RESID 13 (D): HA 4.316 4.316 4.341 -0.025 RESID 13 (D): C 175.369 175.369 177.799 -2.430 RESID 13 (D): CA 57.600 57.600 57.191 0.409 RESID 13 (D): CB 41.160 41.160 41.401 -0.241 RESID 13 (D): H 8.698 8.698 8.936 -0.238 RESID 14 (E): N 119.796 119.796 118.945 0.851 RESID 14 (E): HA 4.035 4.035 4.091 -0.056 RESID 14 (E): C 178.588 178.588 178.630 -0.042 RESID 14 (E): CA 59.500 59.500 59.129 0.371 RESID 14 (E): CB 28.900 28.900 29.601 -0.701 RESID 14 (E): H 8.205 8.205 8.627 -0.422 RESID 15 (A): N 124.156 124.156 123.415 0.741 RESID 15 (A): HA 4.176 4.176 4.103 0.073 RESID 15 (A): C 179.502 179.502 179.648 -0.146 RESID 15 (A): CA 55.000 55.000 55.075 -0.075 RESID 15 (A): CB 18.900 18.900 18.068 0.832 RESID 15 (A): H 8.473 8.473 7.607 0.866 RESID 16 (V): N 117.585 117.585 119.226 -1.641 RESID 16 (V): HA 3.534 3.534 3.653 -0.119 RESID 16 (V): C 179.545 179.545 178.089 1.456 RESID 16 (V): CA 68.000 68.000 67.256 0.744 RESID 16 (V): CB 31.600 31.600 30.871 0.729 RESID 16 (V): H 8.181 8.181 8.614 -0.433 RESID 17 (K): N 119.377 119.377 120.032 -0.655 RESID 17 (K): HA 3.956 3.956 3.959 -0.003 RESID 17 (K): C 178.197 178.197 178.959 -0.762 RESID 17 (K): CA 60.020 60.020 59.823 0.197 RESID 17 (K): CB 32.130 32.130 32.342 -0.212 RESID 17 (K): H 8.001 8.001 8.143 -0.142 RESID 18 (E): N 120.395 120.395 119.633 0.762 RESID 18 (E): HA 4.140 4.140 4.120 0.020 RESID 18 (E): C 178.849 178.849 178.851 -0.002 RESID 18 (E): CA 59.800 59.800 58.953 0.847 RESID 18 (E): CB 29.493 29.493 29.400 0.093 RESID 18 (E): H 7.943 7.943 8.000 -0.057 RESID 19 (V): N 121.088 121.088 120.334 0.754 RESID 19 (V): HA 3.650 3.650 3.674 -0.024 RESID 19 (V): C 179.415 179.415 178.331 1.084 RESID 19 (V): CA 67.980 67.980 66.562 1.418 RESID 19 (V): CB 31.600 31.600 31.627 -0.027 RESID 19 (V): H 8.335 8.335 8.742 -0.407 RESID 20 (C): N 117.290 117.290 118.130 -0.840 RESID 20 (C): HA 4.680 4.680 4.308 0.372 RESID 20 (C): C 178.110 178.110 176.122 1.988 RESID 20 (C): CA 63.200 63.200 62.543 0.657 RESID 20 (C): CB 26.800 26.800 27.019 -0.219 RESID 20 (C): H 8.434 8.434 8.098 0.336 RESID 21 (E): N 118.195 118.195 119.308 -1.113 RESID 21 (E): HA 4.139 4.139 4.200 -0.061 RESID 21 (E): C 178.153 178.153 178.404 -0.251 RESID 21 (E): CA 59.750 59.750 58.671 1.079 RESID 21 (E): CB 29.500 29.500 29.624 -0.124 RESID 21 (E): H 7.972 7.972 7.647 0.325 RESID 22 (K): N 119.095 119.095 118.727 0.368 RESID 22 (K): HA 4.005 4.005 4.215 -0.210 RESID 22 (K): C 179.371 179.371 178.439 0.932 RESID 22 (K): CA 58.700 58.700 58.384 0.316 RESID 22 (K): CB 32.920 32.920 32.513 0.407 RESID 22 (K): H 8.071 8.071 8.438 -0.367 RESID 23 (F): N 114.252 114.252 118.072 -3.820 RESID 23 (F): HA 4.430 4.430 4.598 -0.168 RESID 23 (F): C 178.197 178.197 174.892 3.305 RESID 23 (F): CA 58.430 58.430 58.039 0.391 RESID 23 (F): CB 38.770 38.770 40.270 -1.500 RESID 23 (F): H 8.491 8.491 8.011 0.480 RESID 24 (E): N 119.819 119.819 113.464 6.355 RESID 24 (E): HA 4.070 4.070 4.025 0.045 RESID 24 (E): C 177.457 177.457 175.760 1.697 RESID 24 (E): CA 56.830 56.830 57.213 -0.383 RESID 24 (E): CB 26.800 26.800 26.764 0.036 RESID 24 (E): H 7.867 7.867 8.569 -0.702 RESID 25 (C): N 114.633 114.633 116.650 -2.017 RESID 25 (C): HA 5.387 5.387 4.979 0.408 RESID 25 (C): C 174.760 174.760 174.884 -0.124 RESID 25 (C): CA 54.761 54.761 56.776 -2.015 RESID 25 (C): CB 31.600 31.600 30.371 1.229 RESID 25 (C): H 8.156 8.156 7.876 0.280 RESID 26 (T): N 109.312 109.312 111.573 -2.261 RESID 26 (T): HA 4.770 4.770 4.424 0.346 RESID 26 (T): C 173.499 173.499 175.723 -2.224 RESID 26 (T): CA 60.723 60.723 62.097 -1.374 RESID 26 (T): CB 72.000 72.000 70.486 1.514 RESID 26 (T): H 8.460 8.460 8.206 0.254 RESID 27 (E): N 122.233 122.233 123.584 -1.351 RESID 27 (E): HA 3.510 3.510 3.951 -0.441 RESID 27 (E): C 176.544 176.544 178.195 -1.651 RESID 27 (E): CA 60.550 60.550 60.317 0.233 RESID 27 (E): CB 28.950 28.950 29.412 -0.462 RESID 27 (E): H 9.327 9.327 8.981 0.346 RESID 28 (S): N 112.925 112.925 114.975 -2.050 RESID 28 (S): HA 4.062 4.062 4.176 -0.114 RESID 28 (S): C 178.545 178.545 176.074 2.471 RESID 28 (S): CA 61.350 61.350 61.028 0.322 RESID 28 (S): CB 62.400 62.400 62.738 -0.338 RESID 28 (S): H 8.320 8.320 8.490 -0.170 RESID 29 (E): N 121.736 121.736 120.250 1.486 RESID 29 (E): HA 3.990 3.990 4.171 -0.181 RESID 29 (E): C 176.674 176.674 178.287 -1.613 RESID 29 (E): CA 59.750 59.750 58.438 1.312 RESID 29 (E): CB 29.470 29.470 29.229 0.241 RESID 29 (E): H 7.512 7.512 7.893 -0.381 RESID 30 (V): N 119.480 119.480 120.135 -0.655 RESID 30 (V): HA 3.377 3.377 3.642 -0.265 RESID 30 (V): C 179.241 179.241 177.961 1.280 RESID 30 (V): CA 66.660 66.660 65.888 0.772 RESID 30 (V): CB 31.070 31.070 31.279 -0.209 RESID 30 (V): H 7.492 7.492 7.759 -0.267 RESID 31 (M): N 117.220 117.220 117.432 -0.212 RESID 31 (M): HA 3.870 3.870 3.888 -0.018 RESID 31 (M): C 177.936 177.936 178.300 -0.364 RESID 31 (M): CA 57.630 57.630 59.210 -1.580 RESID 31 (M): CB 30.270 30.270 32.068 -1.798 RESID 31 (M): H 8.302 8.302 8.025 0.277 RESID 32 (N): N 116.672 116.672 118.771 -2.099 RESID 32 (N): HA 4.390 4.390 4.405 -0.015 RESID 32 (N): C 176.065 176.065 177.643 -1.578 RESID 32 (N): CA 56.030 56.030 56.870 -0.840 RESID 32 (N): CB 37.710 37.710 38.710 -1.000 RESID 32 (N): H 8.313 8.313 8.467 -0.154 RESID 33 (S): N 117.471 117.471 114.741 2.730 RESID 33 (S): HA 4.150 4.150 4.283 -0.133 RESID 33 (S): C 178.806 178.806 175.735 3.071 RESID 33 (S): CA 62.950 62.950 60.758 2.192 RESID 33 (S): CB 62.600 62.600 63.310 -0.710 RESID 33 (S): H 7.851 7.851 7.681 0.170 RESID 34 (L): N 122.839 122.839 119.241 3.598 RESID 34 (L): HA 3.879 3.879 4.283 -0.404 RESID 34 (L): C 177.892 177.892 177.467 0.425 RESID 34 (L): CA 57.630 57.630 56.155 1.475 RESID 34 (L): CB 40.800 40.800 42.574 -1.774 RESID 34 (L): H 8.128 8.128 7.376 0.752 RESID 35 (Y): N 116.666 116.666 117.996 -1.330 RESID 35 (Y): HA 4.610 4.610 4.454 0.156 RESID 35 (Y): C 179.067 179.067 176.141 2.926 RESID 35 (Y): CA 57.890 57.890 60.025 -2.135 RESID 35 (Y): CB 37.710 37.710 41.715 -4.005 RESID 35 (Y): H 7.924 7.924 7.957 -0.033 RESID 36 (S): N 114.801 114.801 110.648 4.153 RESID 36 (S): HA 4.080 4.080 4.612 -0.532 RESID 36 (S): C 177.283 177.283 175.455 1.828 RESID 36 (S): CA 60.519 60.519 58.206 2.313 RESID 36 (S): CB 64.240 64.240 65.982 -1.742 RESID 36 (S): H 7.715 7.715 8.658 -0.943 RESID 37 (G): N 109.803 109.803 112.175 -2.372 RESID 37 (G): C 175.978 175.978 173.011 2.967 RESID 37 (G): CA 45.678 45.678 44.772 0.906 RESID 37 (G): H 8.017 8.017 7.939 0.078 RESID 38 (D): N 120.613 120.613 119.271 1.342 RESID 38 (D): HA 5.025 5.025 4.939 0.086 RESID 38 (D): C 173.368 173.368 174.896 -1.528 RESID 38 (D): CA 50.720 50.720 51.941 -1.221 RESID 38 (D): CB 41.420 41.420 43.024 -1.604 RESID 38 (D): H 8.006 8.006 7.922 0.084 RESID 39 (P): HA 4.340 4.340 4.338 0.002 RESID 39 (P): CA 63.750 63.750 64.477 -0.727 RESID 39 (P): CB 32.130 32.130 32.138 -0.008 RESID 40 (Q): N 115.056 115.056 113.955 1.101 RESID 40 (Q): HA 4.280 4.280 4.243 0.037 RESID 40 (Q): C 177.066 177.066 176.074 0.992 RESID 40 (Q): CA 54.710 54.710 55.199 -0.489 RESID 40 (Q): CB 28.680 28.680 28.704 -0.024 RESID 40 (Q): H 8.237 8.237 8.345 -0.108 RESID 41 (D): N 122.839 122.839 121.547 1.292 RESID 41 (D): HA 4.313 4.313 4.595 -0.282 RESID 41 (D): C 175.804 175.804 177.428 -1.624 RESID 41 (D): CA 55.240 55.240 54.588 0.652 RESID 41 (D): CB 42.220 42.220 42.968 -0.748 RESID 41 (D): H 7.211 7.211 7.817 -0.606 RESID 42 (Q): N 124.547 124.547 124.263 0.284 RESID 42 (Q): HA 3.860 3.860 4.030 -0.170 RESID 42 (Q): C 177.196 177.196 177.341 -0.145 RESID 42 (Q): CA 59.220 59.220 58.861 0.359 RESID 42 (Q): CB 28.400 28.400 28.662 -0.262 RESID 42 (Q): H 8.719 8.719 8.689 0.030 RESID 43 (L): N 118.960 118.960 120.186 -1.226 RESID 43 (L): HA 3.685 3.685 3.922 -0.237 RESID 43 (L): C 178.066 178.066 178.822 -0.756 RESID 43 (L): CA 57.360 57.360 57.280 0.080 RESID 43 (L): CB 40.390 40.390 41.678 -1.288 RESID 43 (L): H 8.206 8.206 8.214 -0.008 RESID 44 (A): N 121.666 121.666 122.270 -0.604 RESID 44 (A): HA 3.879 3.879 4.133 -0.254 RESID 44 (A): C 178.327 178.327 180.104 -1.777 RESID 44 (A): CA 54.710 54.710 54.790 -0.080 RESID 44 (A): CB 18.580 18.580 18.315 0.265 RESID 44 (A): H 7.402 7.402 7.633 -0.231 RESID 45 (V): N 118.589 118.589 120.766 -2.177 RESID 45 (V): HA 3.660 3.660 3.663 -0.003 RESID 45 (V): C 179.893 179.893 177.682 2.211 RESID 45 (V): CA 66.400 66.400 66.615 -0.215 RESID 45 (V): CB 32.131 32.131 31.683 0.448 RESID 45 (V): H 8.449 8.449 8.595 -0.146 RESID 46 (A): N 121.006 121.006 122.570 -1.564 RESID 46 (A): HA 4.130 4.130 3.753 0.377 RESID 46 (A): C 179.110 179.110 178.944 0.166 RESID 46 (A): CA 54.970 54.970 55.118 -0.148 RESID 46 (A): CB 19.110 19.110 17.168 1.942 RESID 46 (A): H 7.654 7.654 7.947 -0.293 RESID 47 (Y): N 119.140 119.140 119.861 -0.721 RESID 47 (Y): HA 3.750 3.750 3.944 -0.194 RESID 47 (Y): C 179.328 179.328 177.654 1.674 RESID 47 (Y): CA 61.880 61.880 62.048 -0.168 RESID 47 (Y): CB 38.500 38.500 38.279 0.221 RESID 47 (Y): H 8.077 8.077 7.744 0.333 RESID 48 (H): N 116.422 116.422 118.310 -1.888 RESID 48 (H): HA 4.100 4.100 4.116 -0.016 RESID 48 (H): C 178.023 178.023 177.709 0.314 RESID 48 (H): CA 60.020 60.020 61.117 -1.097 RESID 48 (H): CB 28.940 28.940 29.695 -0.755 RESID 48 (H): H 8.326 8.326 8.413 -0.087 RESID 49 (L): N 120.974 120.974 120.657 0.317 RESID 49 (L): HA 4.155 4.155 4.012 0.143 RESID 49 (L): C 177.417 177.417 179.189 -1.772 RESID 49 (L): CA 57.890 57.890 58.139 -0.249 RESID 49 (L): CB 41.960 41.960 41.773 0.188 RESID 49 (L): H 8.237 8.237 8.410 -0.173 RESID 50 (I): N 119.715 119.715 119.593 0.122 RESID 50 (I): HA 3.620 3.620 3.563 0.057 RESID 50 (I): C 179.502 179.502 177.848 1.654 RESID 50 (I): CA 65.060 65.060 65.594 -0.534 RESID 50 (I): CB 37.970 37.970 37.980 -0.010 RESID 50 (I): H 7.543 7.543 8.421 -0.878 RESID 51 (I): N 117.995 117.995 121.728 -3.733 RESID 51 (I): HA 3.540 3.540 3.367 0.173 RESID 51 (I): C 179.197 179.197 177.615 1.582 RESID 51 (I): CA 63.740 63.740 65.841 -2.101 RESID 51 (I): CB 36.650 36.650 37.246 -0.596 RESID 51 (I): H 7.475 7.475 8.210 -0.735 RESID 52 (D): N 121.642 121.642 120.014 1.628 RESID 52 (D): HA 4.440 4.440 4.272 0.168 RESID 52 (D): C 179.197 179.197 178.583 0.614 RESID 52 (D): CA 57.100 57.100 57.783 -0.683 RESID 52 (D): CB 40.300 40.300 40.102 0.198 RESID 52 (D): H 8.559 8.559 8.334 0.225 RESID 53 (N): N 117.131 117.131 119.632 -2.501 RESID 53 (N): HA 4.610 4.610 4.339 0.271 RESID 53 (N): C 178.545 178.545 177.631 0.914 RESID 53 (N): CA 54.700 54.700 56.337 -1.637 RESID 53 (N): CB 38.700 38.700 38.923 -0.223 RESID 53 (N): H 8.106 8.106 8.237 -0.131 RESID 54 (R): N 119.929 119.929 119.943 -0.014 RESID 54 (R): HA 4.120 4.120 4.007 0.113 RESID 54 (R): C 176.892 176.892 178.305 -1.413 RESID 54 (R): CA 58.160 58.160 58.827 -0.667 RESID 54 (R): CB 30.270 30.270 30.239 0.031 RESID 54 (R): H 7.797 7.797 8.223 -0.426 RESID 55 (R): N 119.227 119.227 118.151 1.076 RESID 55 (R): HA 4.174 4.174 4.166 0.008 RESID 55 (R): C 175.108 175.108 177.894 -2.786 RESID 55 (R): CA 61.880 61.880 58.499 3.381 RESID 55 (R): CB 32.660 32.660 30.831 1.829 RESID 55 (R): H 7.857 7.857 7.993 -0.136 RESID 56 (I): N 116.676 116.676 118.332 -1.656 RESID 56 (I): HA 4.010 4.010 4.039 -0.029 RESID 56 (I): C 176.065 176.065 176.571 -0.506 RESID 56 (I): CA 62.140 62.140 63.322 -1.182 RESID 56 (I): CB 38.240 38.240 39.629 -1.389 RESID 56 (I): H 8.317 8.317 8.205 0.112 RESID 57 (M): N 122.058 122.058 116.780 5.278 RESID 57 (M): HA 4.420 4.420 4.571 -0.150 RESID 57 (M): C 177.283 177.283 174.296 2.987 RESID 57 (M): CA 56.030 56.030 55.192 0.838 RESID 57 (M): CB 32.515 32.515 35.044 -2.529 RESID 57 (M): H 8.177 8.177 7.659 0.518 RESID 58 (N): N 118.892 118.892 125.629 -6.737 RESID 58 (N): HA 4.690 4.690 4.885 -0.195 RESID 58 (N): C 176.500 176.500 174.735 1.765 RESID 58 (N): CA 53.653 53.653 53.290 0.363 RESID 58 (N): CB 38.770 38.770 37.313 1.457 RESID 58 (N): H 8.238 8.238 8.570 -0.332 RESID 59 (Q): N 120.456 120.456 121.460 -1.004 RESID 59 (Q): HA 4.310 4.310 4.205 0.105 RESID 59 (Q): C 175.326 175.326 174.643 0.683 RESID 59 (Q): CA 56.030 56.030 56.724 -0.694 RESID 59 (Q): CB 28.800 28.800 29.595 -0.795 RESID 59 (Q): H 8.196 8.196 7.764 0.432 RESID 60 (A): N 125.116 125.116 126.399 -1.283 RESID 60 (A): HA 4.382 4.382 4.595 -0.213 RESID 60 (A): CA 52.300 52.300 51.314 0.986 RESID 60 (A): CB 19.110 19.110 20.504 -1.394 RESID 60 (A): H 8.293 8.293 8.083 0.210 RESID 61 (S): N 115.686 115.686 115.769 -0.083 RESID 61 (S): HA 4.470 4.470 5.091 -0.621 RESID 61 (S): C 175.674 175.674 174.589 1.085 RESID 61 (S): CA 58.160 58.160 58.178 -0.018 RESID 61 (S): CB 63.740 63.740 64.199 -0.459 RESID 61 (S): H 8.290 8.290 8.930 -0.640 N HA C CA CB H RESID 3 (H): 1.707 -0.172 2.869 1.045 -0.010 0.433 RESID 4 (M): 0.830 0.030 -0.975 -1.397 1.397 -0.599 RESID 5 (S): -3.186 -0.169 4.364 -0.788 -2.184 -1.291 RESID 6 (Y): 0.355 -0.271 -0.112 0.470 -2.249 -0.281 RESID 7 (D): -2.286 0.363 -1.038 -2.998 0.870 0.275 RESID 8 (A): 6.335 0.134 -2.075 -0.985 -0.341 0.947 RESID 9 (N): -0.783 -0.108 1.230 0.276 -1.651 0.483 RESID 10 (V): 0.730 0.053 -1.292 -0.828 0.412 -0.049 RESID 11 (I): 3.650 -0.220 -0.003 -1.363 -1.794 0.101 RESID 12 (D): 0.986 -0.078 -1.021 0.068 0.148 -0.054 RESID 13 (D): 0.055 -0.025 -2.430 0.409 -0.241 -0.238 RESID 14 (E): 0.851 -0.056 -0.042 0.371 -0.701 -0.422 RESID 15 (A): 0.741 0.073 -0.146 -0.075 0.832 0.866 RESID 16 (V): -1.641 -0.119 1.456 0.744 0.729 -0.433 RESID 17 (K): -0.655 -0.003 -0.762 0.197 -0.212 -0.142 RESID 18 (E): 0.762 0.020 -0.002 0.847 0.093 -0.057 RESID 19 (V): 0.754 -0.024 1.084 1.418 -0.027 -0.407 RESID 20 (C): -0.840 0.372 1.988 0.657 -0.219 0.336 RESID 21 (E): -1.113 -0.061 -0.251 1.079 -0.124 0.325 RESID 22 (K): 0.368 -0.210 0.932 0.316 0.407 -0.367 RESID 23 (F): -3.820 -0.168 3.305 0.391 -1.500 0.480 RESID 24 (E): 6.355 0.045 1.697 -0.383 0.036 -0.702 RESID 25 (C): -2.017 0.408 -0.124 -2.015 1.229 0.280 RESID 26 (T): -2.261 0.346 -2.224 -1.374 1.514 0.254 RESID 27 (E): -1.351 -0.441 -1.651 0.233 -0.462 0.346 RESID 28 (S): -2.050 -0.114 2.471 0.322 -0.338 -0.170 RESID 29 (E): 1.486 -0.181 -1.613 1.312 0.241 -0.381 RESID 30 (V): -0.655 -0.265 1.280 0.772 -0.209 -0.267 RESID 31 (M): -0.212 -0.018 -0.364 -1.580 -1.798 0.277 RESID 32 (N): -2.099 -0.015 -1.578 -0.840 -1.000 -0.154 RESID 33 (S): 2.730 -0.133 3.071 2.192 -0.710 0.170 RESID 34 (L): 3.598 -0.404 0.425 1.475 -1.774 0.752 RESID 35 (Y): -1.330 0.156 2.926 -2.135 -4.005 -0.033 RESID 36 (S): 4.153 -0.532 1.828 2.313 -1.742 -0.943 RESID 37 (G): -2.372 ----- 2.967 0.906 ----- 0.078 RESID 38 (D): 1.342 0.086 -1.528 -1.221 -1.604 0.084 RESID 39 (P): ----- 0.002 ----- -0.727 -0.008 ----- RESID 40 (Q): 1.101 0.037 0.992 -0.489 -0.024 -0.108 RESID 41 (D): 1.292 -0.282 -1.624 0.652 -0.748 -0.606 RESID 42 (Q): 0.284 -0.170 -0.145 0.359 -0.262 0.030 RESID 43 (L): -1.226 -0.237 -0.756 0.080 -1.288 -0.008 RESID 44 (A): -0.604 -0.254 -1.777 -0.080 0.265 -0.231 RESID 45 (V): -2.177 -0.003 2.211 -0.215 0.448 -0.146 RESID 46 (A): -1.564 0.377 0.166 -0.148 1.942 -0.293 RESID 47 (Y): -0.721 -0.194 1.674 -0.168 0.221 0.333 RESID 48 (H): -1.888 -0.016 0.314 -1.097 -0.755 -0.087 RESID 49 (L): 0.317 0.143 -1.772 -0.249 0.188 -0.173 RESID 50 (I): 0.122 0.057 1.654 -0.534 -0.010 -0.878 RESID 51 (I): -3.733 0.173 1.582 -2.101 -0.596 -0.735 RESID 52 (D): 1.628 0.168 0.614 -0.683 0.198 0.225 RESID 53 (N): -2.501 0.271 0.914 -1.637 -0.223 -0.131 RESID 54 (R): -0.014 0.113 -1.413 -0.667 0.031 -0.426 RESID 55 (R): 1.076 0.008 -2.786 3.381 1.829 -0.136 RESID 56 (I): -1.656 -0.029 -0.506 -1.182 -1.389 0.112 RESID 57 (M): 5.278 -0.150 2.987 0.838 -2.529 0.518 RESID 58 (N): -6.737 -0.195 1.765 0.363 1.457 -0.332 RESID 59 (Q): -1.004 0.105 0.683 -0.694 -0.795 0.432 RESID 60 (A): -1.283 -0.213 ----- 0.986 -1.394 0.210 RESID 61 (S): -0.083 -0.621 1.085 -0.018 -0.459 -0.640 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 58 Average Difference: 0.086 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 61 Average Difference: 0.043 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.717 ppm Count: 57 Average Difference: -0.360 +/- 1.694 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 60 Average Difference: 0.069 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 59 Average Difference: 0.355 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 58 Average Difference: 0.062 +/- 0.442 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.667 -0.237 RESID 2 (P): CA 62.947 62.947 62.298 0.648 RESID 2 (P): CB 32.130 32.130 32.657 -0.527 RESID 3 (H): N 119.985 119.985 116.121 3.864 RESID 3 (H): HA 4.606 4.606 4.522 0.084 RESID 3 (H): C 176.587 176.587 174.372 2.215 RESID 3 (H): CA 56.185 56.185 56.432 -0.247 RESID 3 (H): CB 30.471 30.471 29.990 0.481 RESID 3 (H): H 8.526 8.526 8.016 0.510 RESID 4 (M): N 122.338 122.338 119.387 2.951 RESID 4 (M): HA 4.448 4.448 4.732 -0.284 RESID 4 (M): C 175.108 175.108 175.313 -0.205 RESID 4 (M): CA 55.562 55.562 54.407 1.155 RESID 4 (M): CB 33.141 33.141 35.182 -2.041 RESID 4 (M): H 8.337 8.337 7.951 0.386 RESID 5 (S): N 116.990 116.990 119.494 -2.504 RESID 5 (S): HA 4.400 4.400 4.430 -0.030 RESID 5 (S): C 177.979 177.979 173.780 4.199 RESID 5 (S): CA 58.039 58.039 58.285 -0.246 RESID 5 (S): CB 63.797 63.797 63.563 0.234 RESID 5 (S): H 8.330 8.330 8.619 -0.289 RESID 6 (Y): N 122.027 122.027 123.331 -1.304 RESID 6 (Y): HA 4.510 4.510 4.419 0.091 RESID 6 (Y): C 174.060 174.060 174.804 -0.744 RESID 6 (Y): CA 57.800 57.800 59.827 -2.027 RESID 6 (Y): CB 38.685 38.685 39.135 -0.450 RESID 6 (Y): H 8.201 8.201 7.588 0.613 RESID 7 (D): N 122.439 122.439 125.095 -2.656 RESID 7 (D): HA 4.549 4.549 4.306 0.243 RESID 7 (D): C 175.150 175.150 175.492 -0.342 RESID 7 (D): CA 53.640 53.640 53.187 0.453 RESID 7 (D): CB 41.300 41.300 43.651 -2.350 RESID 7 (D): H 8.119 8.119 7.935 0.184 RESID 8 (A): N 124.655 124.655 125.887 -1.232 RESID 8 (A): HA 4.230 4.230 3.881 0.349 RESID 8 (A): C 175.935 175.935 177.952 -2.017 RESID 8 (A): CA 52.893 52.893 54.710 -1.817 RESID 8 (A): CB 18.850 18.850 18.826 0.024 RESID 8 (A): H 8.235 8.235 8.599 -0.364 RESID 9 (N): N 116.133 116.133 115.345 0.788 RESID 9 (N): HA 4.690 4.690 4.663 0.027 RESID 9 (N): C 177.718 177.718 175.948 1.770 RESID 9 (N): CA 53.800 53.800 54.415 -0.615 RESID 9 (N): CB 38.770 38.770 39.272 -0.502 RESID 9 (N): H 8.417 8.417 8.136 0.281 RESID 10 (V): N 119.557 119.557 121.668 -2.111 RESID 10 (V): HA 4.177 4.177 4.132 0.045 RESID 10 (V): C 174.930 174.930 174.991 -0.061 RESID 10 (V): CA 61.880 61.880 61.837 0.043 RESID 10 (V): CB 32.660 32.660 30.531 2.129 RESID 10 (V): H 7.859 7.859 7.948 -0.089 RESID 11 (I): N 126.561 126.561 126.836 -0.275 RESID 11 (I): HA 4.040 4.040 4.144 -0.104 RESID 11 (I): C 175.935 175.935 175.564 0.371 RESID 11 (I): CA 59.500 59.500 62.103 -2.603 RESID 11 (I): CB 37.700 37.700 39.199 -1.499 RESID 11 (I): H 8.283 8.283 7.791 0.492 RESID 12 (D): N 128.161 128.161 124.939 3.222 RESID 12 (D): HA 4.730 4.730 4.948 -0.218 RESID 12 (D): C 174.891 174.891 175.645 -0.754 RESID 12 (D): CA 53.427 53.427 53.562 -0.135 RESID 12 (D): CB 42.220 42.220 42.658 -0.438 RESID 12 (D): H 8.477 8.477 8.511 -0.034 RESID 13 (D): N 127.435 127.435 126.610 0.825 RESID 13 (D): HA 4.316 4.316 4.357 -0.041 RESID 13 (D): C 175.369 175.369 177.588 -2.219 RESID 13 (D): CA 57.600 57.600 57.057 0.543 RESID 13 (D): CB 41.160 41.160 41.279 -0.118 RESID 13 (D): H 8.698 8.698 8.956 -0.258 RESID 14 (E): N 119.796 119.796 118.618 1.178 RESID 14 (E): HA 4.035 4.035 4.086 -0.051 RESID 14 (E): C 178.588 178.588 178.729 -0.141 RESID 14 (E): CA 59.500 59.500 58.935 0.565 RESID 14 (E): CB 28.900 28.900 29.678 -0.778 RESID 14 (E): H 8.205 8.205 8.745 -0.540 RESID 15 (A): N 124.156 124.156 122.903 1.253 RESID 15 (A): HA 4.176 4.176 4.051 0.125 RESID 15 (A): C 179.502 179.502 179.426 0.076 RESID 15 (A): CA 55.000 55.000 55.174 -0.174 RESID 15 (A): CB 18.900 18.900 18.411 0.489 RESID 15 (A): H 8.473 8.473 7.666 0.807 RESID 16 (V): N 117.585 117.585 118.860 -1.275 RESID 16 (V): HA 3.534 3.534 3.637 -0.103 RESID 16 (V): C 179.545 179.545 178.088 1.457 RESID 16 (V): CA 68.000 68.000 67.163 0.837 RESID 16 (V): CB 31.600 31.600 31.072 0.528 RESID 16 (V): H 8.181 8.181 8.620 -0.439 RESID 17 (K): N 119.377 119.377 118.233 1.144 RESID 17 (K): HA 3.956 3.956 4.091 -0.135 RESID 17 (K): C 178.197 178.197 178.141 0.056 RESID 17 (K): CA 60.020 60.020 58.895 1.125 RESID 17 (K): CB 32.130 32.130 32.364 -0.234 RESID 17 (K): H 8.001 8.001 7.717 0.284 RESID 18 (E): N 120.395 120.395 119.171 1.224 RESID 18 (E): HA 4.140 4.140 4.230 -0.090 RESID 18 (E): C 178.849 178.849 178.431 0.418 RESID 18 (E): CA 59.800 59.800 58.649 1.151 RESID 18 (E): CB 29.493 29.493 29.893 -0.400 RESID 18 (E): H 7.943 7.943 7.463 0.480 RESID 19 (V): N 121.088 121.088 120.577 0.511 RESID 19 (V): HA 3.650 3.650 3.643 0.007 RESID 19 (V): C 179.415 179.415 178.191 1.224 RESID 19 (V): CA 67.980 67.980 66.709 1.271 RESID 19 (V): CB 31.600 31.600 31.546 0.054 RESID 19 (V): H 8.335 8.335 8.611 -0.276 RESID 20 (C): N 117.290 117.290 116.717 0.573 RESID 20 (C): HA 4.680 4.680 4.046 0.634 RESID 20 (C): C 178.110 178.110 176.337 1.773 RESID 20 (C): CA 63.200 63.200 63.781 -0.581 RESID 20 (C): CB 26.800 26.800 27.173 -0.373 RESID 20 (C): H 8.434 8.434 7.838 0.596 RESID 21 (E): N 118.195 118.195 119.515 -1.320 RESID 21 (E): HA 4.139 4.139 4.199 -0.060 RESID 21 (E): C 178.153 178.153 178.979 -0.826 RESID 21 (E): CA 59.750 59.750 58.430 1.320 RESID 21 (E): CB 29.500 29.500 29.766 -0.266 RESID 21 (E): H 7.972 7.972 7.893 0.079 RESID 22 (K): N 119.095 119.095 119.603 -0.508 RESID 22 (K): HA 4.005 4.005 4.166 -0.161 RESID 22 (K): C 179.371 179.371 178.163 1.208 RESID 22 (K): CA 58.700 58.700 58.935 -0.235 RESID 22 (K): CB 32.920 32.920 32.863 0.057 RESID 22 (K): H 8.071 8.071 8.306 -0.235 RESID 23 (F): N 114.252 114.252 116.507 -2.255 RESID 23 (F): HA 4.430 4.430 4.564 -0.134 RESID 23 (F): C 178.197 178.197 174.141 4.056 RESID 23 (F): CA 58.430 58.430 57.511 0.919 RESID 23 (F): CB 38.770 38.770 40.045 -1.275 RESID 23 (F): H 8.491 8.491 7.995 0.496 RESID 24 (E): N 119.819 119.819 117.031 2.788 RESID 24 (E): HA 4.070 4.070 4.094 -0.024 RESID 24 (E): C 177.457 177.457 175.856 1.601 RESID 24 (E): CA 56.830 56.830 57.330 -0.500 RESID 24 (E): CB 26.800 26.800 27.225 -0.425 RESID 24 (E): H 7.867 7.867 8.144 -0.277 RESID 25 (C): N 114.633 114.633 118.033 -3.400 RESID 25 (C): HA 5.387 5.387 4.737 0.650 RESID 25 (C): C 174.760 174.760 173.735 1.025 RESID 25 (C): CA 54.761 54.761 57.359 -2.598 RESID 25 (C): CB 31.600 31.600 30.025 1.575 RESID 25 (C): H 8.156 8.156 7.916 0.240 RESID 26 (T): N 109.312 109.312 113.711 -4.399 RESID 26 (T): HA 4.770 4.770 4.604 0.166 RESID 26 (T): C 173.499 173.499 174.992 -1.493 RESID 26 (T): CA 60.723 60.723 60.994 -0.271 RESID 26 (T): CB 72.000 72.000 71.723 0.277 RESID 26 (T): H 8.460 8.460 7.995 0.465 RESID 27 (E): N 122.233 122.233 125.475 -3.242 RESID 27 (E): HA 3.510 3.510 3.915 -0.405 RESID 27 (E): C 176.544 176.544 178.205 -1.661 RESID 27 (E): CA 60.550 60.550 60.366 0.184 RESID 27 (E): CB 28.950 28.950 29.568 -0.618 RESID 27 (E): H 9.327 9.327 9.006 0.321 RESID 28 (S): N 112.925 112.925 113.978 -1.053 RESID 28 (S): HA 4.062 4.062 4.144 -0.082 RESID 28 (S): C 178.545 178.545 176.604 1.941 RESID 28 (S): CA 61.350 61.350 61.225 0.124 RESID 28 (S): CB 62.400 62.400 62.785 -0.385 RESID 28 (S): H 8.320 8.320 8.454 -0.134 RESID 29 (E): N 121.736 121.736 121.618 0.118 RESID 29 (E): HA 3.990 3.990 4.224 -0.234 RESID 29 (E): C 176.674 176.674 178.663 -1.989 RESID 29 (E): CA 59.750 59.750 58.629 1.121 RESID 29 (E): CB 29.470 29.470 29.640 -0.170 RESID 29 (E): H 7.512 7.512 7.565 -0.053 RESID 30 (V): N 119.480 119.480 120.656 -1.176 RESID 30 (V): HA 3.377 3.377 3.658 -0.281 RESID 30 (V): C 179.241 179.241 178.191 1.050 RESID 30 (V): CA 66.660 66.660 66.537 0.123 RESID 30 (V): CB 31.070 31.070 31.661 -0.591 RESID 30 (V): H 7.492 7.492 8.371 -0.879 RESID 31 (M): N 117.220 117.220 117.922 -0.702 RESID 31 (M): HA 3.870 3.870 3.841 0.029 RESID 31 (M): C 177.936 177.936 177.685 0.251 RESID 31 (M): CA 57.630 57.630 59.592 -1.962 RESID 31 (M): CB 30.270 30.270 32.196 -1.926 RESID 31 (M): H 8.302 8.302 8.593 -0.291 RESID 32 (N): N 116.672 116.672 118.579 -1.907 RESID 32 (N): HA 4.390 4.390 4.337 0.053 RESID 32 (N): C 176.065 176.065 177.468 -1.403 RESID 32 (N): CA 56.030 56.030 57.079 -1.049 RESID 32 (N): CB 37.710 37.710 38.617 -0.908 RESID 32 (N): H 8.313 8.313 7.933 0.380 RESID 33 (S): N 117.471 117.471 116.048 1.423 RESID 33 (S): HA 4.150 4.150 4.206 -0.056 RESID 33 (S): C 178.806 178.806 176.320 2.486 RESID 33 (S): CA 62.950 62.950 61.407 1.544 RESID 33 (S): CB 62.600 62.600 63.054 -0.454 RESID 33 (S): H 7.851 7.851 7.738 0.113 RESID 34 (L): N 122.839 122.839 121.442 1.397 RESID 34 (L): HA 3.879 3.879 4.032 -0.153 RESID 34 (L): C 177.892 177.892 177.952 -0.060 RESID 34 (L): CA 57.630 57.630 56.876 0.754 RESID 34 (L): CB 40.800 40.800 41.732 -0.932 RESID 34 (L): H 8.128 8.128 7.366 0.762 RESID 35 (Y): N 116.666 116.666 120.813 -4.147 RESID 35 (Y): HA 4.610 4.610 4.325 0.285 RESID 35 (Y): C 179.067 179.067 177.403 1.664 RESID 35 (Y): CA 57.890 57.890 60.537 -2.647 RESID 35 (Y): CB 37.710 37.710 38.959 -1.249 RESID 35 (Y): H 7.924 7.924 8.489 -0.565 RESID 36 (S): N 114.801 114.801 114.939 -0.138 RESID 36 (S): HA 4.080 4.080 4.284 -0.204 RESID 36 (S): C 177.283 177.283 174.822 2.461 RESID 36 (S): CA 60.519 60.519 60.323 0.196 RESID 36 (S): CB 64.240 64.240 63.833 0.407 RESID 36 (S): H 7.715 7.715 8.447 -0.732 RESID 37 (G): N 109.803 109.803 108.964 0.839 RESID 37 (G): C 175.978 175.978 173.740 2.238 RESID 37 (G): CA 45.678 45.678 44.819 0.859 RESID 37 (G): H 8.017 8.017 7.702 0.315 RESID 38 (D): N 120.613 120.613 121.999 -1.386 RESID 38 (D): HA 5.025 5.025 5.005 0.020 RESID 38 (D): C 173.368 173.368 176.229 -2.861 RESID 38 (D): CA 50.720 50.720 50.689 0.031 RESID 38 (D): CB 41.420 41.420 42.402 -0.982 RESID 38 (D): H 8.006 8.006 7.891 0.115 RESID 39 (P): HA 4.340 4.340 4.461 -0.121 RESID 39 (P): CA 63.750 63.750 63.889 -0.140 RESID 39 (P): CB 32.130 32.130 32.398 -0.268 RESID 40 (Q): N 115.056 115.056 116.610 -1.554 RESID 40 (Q): HA 4.280 4.280 4.241 0.039 RESID 40 (Q): C 177.066 177.066 176.126 0.940 RESID 40 (Q): CA 54.710 54.710 55.935 -1.225 RESID 40 (Q): CB 28.680 28.680 28.951 -0.271 RESID 40 (Q): H 8.237 8.237 8.138 0.099 RESID 41 (D): N 122.839 122.839 121.234 1.605 RESID 41 (D): HA 4.313 4.313 4.493 -0.180 RESID 41 (D): C 175.804 175.804 177.666 -1.862 RESID 41 (D): CA 55.240 55.240 54.156 1.084 RESID 41 (D): CB 42.220 42.220 42.500 -0.280 RESID 41 (D): H 7.211 7.211 7.437 -0.226 RESID 42 (Q): N 124.547 124.547 123.382 1.165 RESID 42 (Q): HA 3.860 3.860 4.028 -0.168 RESID 42 (Q): C 177.196 177.196 177.662 -0.466 RESID 42 (Q): CA 59.220 59.220 59.319 -0.099 RESID 42 (Q): CB 28.400 28.400 29.093 -0.693 RESID 42 (Q): H 8.719 8.719 8.827 -0.108 RESID 43 (L): N 118.960 118.960 118.710 0.250 RESID 43 (L): HA 3.685 3.685 3.817 -0.132 RESID 43 (L): C 178.066 178.066 178.268 -0.202 RESID 43 (L): CA 57.360 57.360 56.890 0.470 RESID 43 (L): CB 40.390 40.390 41.451 -1.061 RESID 43 (L): H 8.206 8.206 8.021 0.185 RESID 44 (A): N 121.666 121.666 122.913 -1.247 RESID 44 (A): HA 3.879 3.879 4.068 -0.189 RESID 44 (A): C 178.327 178.327 179.560 -1.233 RESID 44 (A): CA 54.710 54.710 54.908 -0.199 RESID 44 (A): CB 18.580 18.580 18.214 0.366 RESID 44 (A): H 7.402 7.402 7.566 -0.164 RESID 45 (V): N 118.589 118.589 120.360 -1.771 RESID 45 (V): HA 3.660 3.660 3.648 0.012 RESID 45 (V): C 179.893 179.893 177.912 1.981 RESID 45 (V): CA 66.400 66.400 66.894 -0.494 RESID 45 (V): CB 32.131 32.131 31.194 0.937 RESID 45 (V): H 8.449 8.449 8.547 -0.098 RESID 46 (A): N 121.006 121.006 122.537 -1.531 RESID 46 (A): HA 4.130 4.130 3.866 0.264 RESID 46 (A): C 179.110 179.110 179.152 -0.042 RESID 46 (A): CA 54.970 54.970 55.112 -0.142 RESID 46 (A): CB 19.110 19.110 17.435 1.675 RESID 46 (A): H 7.654 7.654 7.891 -0.237 RESID 47 (Y): N 119.140 119.140 119.962 -0.822 RESID 47 (Y): HA 3.750 3.750 3.993 -0.243 RESID 47 (Y): C 179.328 179.328 177.357 1.971 RESID 47 (Y): CA 61.880 61.880 61.526 0.353 RESID 47 (Y): CB 38.500 38.500 38.211 0.289 RESID 47 (Y): H 8.077 8.077 8.058 0.019 RESID 48 (H): N 116.422 116.422 120.480 -4.058 RESID 48 (H): HA 4.100 4.100 4.185 -0.085 RESID 48 (H): C 178.023 178.023 177.795 0.228 RESID 48 (H): CA 60.020 60.020 59.431 0.589 RESID 48 (H): CB 28.940 28.940 30.237 -1.297 RESID 48 (H): H 8.326 8.326 8.676 -0.350 RESID 49 (L): N 120.974 120.974 120.288 0.686 RESID 49 (L): HA 4.155 4.155 4.236 -0.081 RESID 49 (L): C 177.417 177.417 179.677 -2.260 RESID 49 (L): CA 57.890 57.890 58.098 -0.208 RESID 49 (L): CB 41.960 41.960 41.968 -0.008 RESID 49 (L): H 8.237 8.237 8.507 -0.270 RESID 50 (I): N 119.715 119.715 120.112 -0.397 RESID 50 (I): HA 3.620 3.620 3.647 -0.027 RESID 50 (I): C 179.502 179.502 178.243 1.259 RESID 50 (I): CA 65.060 65.060 65.815 -0.755 RESID 50 (I): CB 37.970 37.970 37.968 0.003 RESID 50 (I): H 7.543 7.543 8.448 -0.905 RESID 51 (I): N 117.995 117.995 121.260 -3.265 RESID 51 (I): HA 3.540 3.540 3.387 0.153 RESID 51 (I): C 179.197 179.197 177.666 1.531 RESID 51 (I): CA 63.740 63.740 65.791 -2.051 RESID 51 (I): CB 36.650 36.650 37.208 -0.558 RESID 51 (I): H 7.475 7.475 8.078 -0.603 RESID 52 (D): N 121.642 121.642 120.447 1.195 RESID 52 (D): HA 4.440 4.440 4.243 0.197 RESID 52 (D): C 179.197 179.197 178.929 0.268 RESID 52 (D): CA 57.100 57.100 57.872 -0.772 RESID 52 (D): CB 40.300 40.300 40.049 0.251 RESID 52 (D): H 8.559 8.559 8.536 0.023 RESID 53 (N): N 117.131 117.131 118.446 -1.315 RESID 53 (N): HA 4.610 4.610 4.447 0.164 RESID 53 (N): C 178.545 178.545 177.961 0.584 RESID 53 (N): CA 54.700 54.700 56.138 -1.438 RESID 53 (N): CB 38.700 38.700 38.768 -0.068 RESID 53 (N): H 8.106 8.106 8.269 -0.163 RESID 54 (R): N 119.929 119.929 120.235 -0.306 RESID 54 (R): HA 4.120 4.120 4.063 0.057 RESID 54 (R): C 176.892 176.892 178.088 -1.196 RESID 54 (R): CA 58.160 58.160 58.757 -0.597 RESID 54 (R): CB 30.270 30.270 30.286 -0.016 RESID 54 (R): H 7.797 7.797 8.345 -0.548 RESID 55 (R): N 119.227 119.227 118.830 0.397 RESID 55 (R): HA 4.174 4.174 4.179 -0.006 RESID 55 (R): C 175.108 175.108 178.510 -3.402 RESID 55 (R): CA 61.880 61.880 58.409 3.471 RESID 55 (R): CB 32.660 32.660 30.529 2.131 RESID 55 (R): H 7.857 7.857 8.126 -0.269 RESID 56 (I): N 116.676 116.676 117.704 -1.028 RESID 56 (I): HA 4.010 4.010 4.144 -0.134 RESID 56 (I): C 176.065 176.065 177.079 -1.014 RESID 56 (I): CA 62.140 62.140 62.036 0.103 RESID 56 (I): CB 38.240 38.240 38.667 -0.427 RESID 56 (I): H 8.317 8.317 8.273 0.044 RESID 57 (M): N 122.058 122.058 117.000 5.058 RESID 57 (M): HA 4.420 4.420 4.526 -0.106 RESID 57 (M): C 177.283 177.283 175.780 1.503 RESID 57 (M): CA 56.030 56.030 54.699 1.331 RESID 57 (M): CB 32.515 32.515 32.232 0.283 RESID 57 (M): H 8.177 8.177 7.569 0.608 RESID 58 (N): N 118.892 118.892 118.166 0.726 RESID 58 (N): HA 4.690 4.690 4.490 0.200 RESID 58 (N): C 176.500 176.500 174.859 1.641 RESID 58 (N): CA 53.653 53.653 54.452 -0.798 RESID 58 (N): CB 38.770 38.770 39.068 -0.298 RESID 58 (N): H 8.238 8.238 8.331 -0.093 RESID 59 (Q): N 120.456 120.456 115.133 5.323 RESID 59 (Q): HA 4.310 4.310 4.450 -0.140 RESID 59 (Q): C 175.326 175.326 175.481 -0.155 RESID 59 (Q): CA 56.030 56.030 55.296 0.734 RESID 59 (Q): CB 28.800 28.800 30.556 -1.756 RESID 59 (Q): H 8.196 8.196 7.525 0.671 RESID 60 (A): N 125.116 125.116 127.423 -2.307 RESID 60 (A): HA 4.382 4.382 4.110 0.272 RESID 60 (A): CA 52.300 52.300 53.890 -1.590 RESID 60 (A): CB 19.110 19.110 18.249 0.861 RESID 60 (A): H 8.293 8.293 8.889 -0.596 RESID 61 (S): N 115.686 115.686 111.989 3.697 RESID 61 (S): HA 4.470 4.470 4.262 0.208 RESID 61 (S): C 175.674 175.674 174.432 1.242 RESID 61 (S): CA 58.160 58.160 60.236 -2.076 RESID 61 (S): CB 63.740 63.740 62.457 1.283 RESID 61 (S): H 8.290 8.290 8.724 -0.434 N HA C CA CB H RESID 3 (H): 3.864 0.084 2.215 -0.247 0.481 0.510 RESID 4 (M): 2.951 -0.284 -0.205 1.155 -2.041 0.386 RESID 5 (S): -2.504 -0.030 4.199 -0.246 0.234 -0.289 RESID 6 (Y): -1.304 0.091 -0.744 -2.027 -0.450 0.613 RESID 7 (D): -2.656 0.243 -0.342 0.453 -2.350 0.184 RESID 8 (A): -1.232 0.349 -2.017 -1.817 0.024 -0.364 RESID 9 (N): 0.788 0.027 1.770 -0.615 -0.502 0.281 RESID 10 (V): -2.111 0.045 -0.061 0.043 2.129 -0.089 RESID 11 (I): -0.275 -0.104 0.371 -2.603 -1.499 0.492 RESID 12 (D): 3.222 -0.218 -0.754 -0.135 -0.438 -0.034 RESID 13 (D): 0.825 -0.041 -2.219 0.543 -0.118 -0.258 RESID 14 (E): 1.178 -0.051 -0.141 0.565 -0.778 -0.540 RESID 15 (A): 1.253 0.125 0.076 -0.174 0.489 0.807 RESID 16 (V): -1.275 -0.103 1.457 0.837 0.528 -0.439 RESID 17 (K): 1.144 -0.135 0.056 1.125 -0.234 0.284 RESID 18 (E): 1.224 -0.090 0.418 1.151 -0.400 0.480 RESID 19 (V): 0.511 0.007 1.224 1.271 0.054 -0.276 RESID 20 (C): 0.573 0.634 1.773 -0.581 -0.373 0.596 RESID 21 (E): -1.320 -0.060 -0.826 1.320 -0.266 0.079 RESID 22 (K): -0.508 -0.161 1.208 -0.235 0.057 -0.235 RESID 23 (F): -2.255 -0.134 4.056 0.919 -1.275 0.496 RESID 24 (E): 2.788 -0.024 1.601 -0.500 -0.425 -0.277 RESID 25 (C): -3.400 0.650 1.025 -2.598 1.575 0.240 RESID 26 (T): -4.399 0.166 -1.493 -0.271 0.277 0.465 RESID 27 (E): -3.242 -0.405 -1.661 0.184 -0.618 0.321 RESID 28 (S): -1.053 -0.082 1.941 0.124 -0.385 -0.134 RESID 29 (E): 0.118 -0.234 -1.989 1.121 -0.170 -0.053 RESID 30 (V): -1.176 -0.281 1.050 0.123 -0.591 -0.879 RESID 31 (M): -0.702 0.029 0.251 -1.962 -1.926 -0.291 RESID 32 (N): -1.907 0.053 -1.403 -1.049 -0.908 0.380 RESID 33 (S): 1.423 -0.056 2.486 1.544 -0.454 0.113 RESID 34 (L): 1.397 -0.153 -0.060 0.754 -0.932 0.762 RESID 35 (Y): -4.147 0.285 1.664 -2.647 -1.249 -0.565 RESID 36 (S): -0.138 -0.204 2.461 0.196 0.407 -0.732 RESID 37 (G): 0.839 ----- 2.238 0.859 ----- 0.315 RESID 38 (D): -1.386 0.020 -2.861 0.031 -0.982 0.115 RESID 39 (P): ----- -0.121 ----- -0.140 -0.268 ----- RESID 40 (Q): -1.554 0.039 0.940 -1.225 -0.271 0.099 RESID 41 (D): 1.605 -0.180 -1.862 1.084 -0.280 -0.226 RESID 42 (Q): 1.165 -0.168 -0.466 -0.099 -0.693 -0.108 RESID 43 (L): 0.250 -0.132 -0.202 0.470 -1.061 0.185 RESID 44 (A): -1.247 -0.189 -1.233 -0.199 0.366 -0.164 RESID 45 (V): -1.771 0.012 1.981 -0.494 0.937 -0.098 RESID 46 (A): -1.531 0.264 -0.042 -0.142 1.675 -0.237 RESID 47 (Y): -0.822 -0.243 1.971 0.353 0.289 0.019 RESID 48 (H): -4.058 -0.085 0.228 0.589 -1.297 -0.350 RESID 49 (L): 0.686 -0.081 -2.260 -0.208 -0.008 -0.270 RESID 50 (I): -0.397 -0.027 1.259 -0.755 0.003 -0.905 RESID 51 (I): -3.265 0.153 1.531 -2.051 -0.558 -0.603 RESID 52 (D): 1.195 0.197 0.268 -0.772 0.251 0.023 RESID 53 (N): -1.315 0.164 0.584 -1.438 -0.068 -0.163 RESID 54 (R): -0.306 0.057 -1.196 -0.597 -0.016 -0.548 RESID 55 (R): 0.397 -0.006 -3.402 3.471 2.131 -0.269 RESID 56 (I): -1.028 -0.134 -1.014 0.103 -0.427 0.044 RESID 57 (M): 5.058 -0.106 1.503 1.331 0.283 0.608 RESID 58 (N): 0.726 0.200 1.641 -0.798 -0.298 -0.093 RESID 59 (Q): 5.323 -0.140 -0.155 0.734 -1.756 0.671 RESID 60 (A): -2.307 0.272 ----- -1.590 0.861 -0.596 RESID 61 (S): 3.697 0.208 1.242 -2.076 1.283 -0.434 DATA CS_STAT_INFO N RMS: 2.161 ppm Count: 58 Average Difference: 0.214 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 61 Average Difference: -0.007 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.640 ppm Count: 57 Average Difference: -0.317 +/- 1.623 ppm DATA CS_STAT_INFO CA RMS: 1.174 ppm Count: 60 Average Difference: 0.120 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 59 Average Difference: 0.213 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 58 Average Difference: 0.016 +/- 0.419 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.667 -0.237 RESID 2 (P): CA 62.947 62.947 62.304 0.643 RESID 2 (P): CB 32.130 32.130 32.619 -0.489 RESID 3 (H): N 119.985 119.985 118.621 1.364 RESID 3 (H): HA 4.606 4.606 4.479 0.127 RESID 3 (H): C 176.587 176.587 176.010 0.577 RESID 3 (H): CA 56.185 56.185 56.674 -0.489 RESID 3 (H): CB 30.471 30.471 29.815 0.656 RESID 3 (H): H 8.526 8.526 8.125 0.401 RESID 4 (M): N 122.338 122.338 116.763 5.575 RESID 4 (M): HA 4.448 4.448 4.037 0.411 RESID 4 (M): C 175.108 175.108 176.173 -1.065 RESID 4 (M): CA 55.562 55.562 57.477 -1.915 RESID 4 (M): CB 33.141 33.141 30.152 2.989 RESID 4 (M): H 8.337 8.337 8.233 0.104 RESID 5 (S): N 116.990 116.990 115.664 1.326 RESID 5 (S): HA 4.400 4.400 4.385 0.015 RESID 5 (S): C 177.979 177.979 174.548 3.431 RESID 5 (S): CA 58.039 58.039 58.015 0.024 RESID 5 (S): CB 63.797 63.797 63.535 0.263 RESID 5 (S): H 8.330 8.330 8.017 0.313 RESID 6 (Y): N 122.027 122.027 121.093 0.934 RESID 6 (Y): HA 4.510 4.510 4.442 0.068 RESID 6 (Y): C 174.060 174.060 175.296 -1.236 RESID 6 (Y): CA 57.800 57.800 59.187 -1.387 RESID 6 (Y): CB 38.685 38.685 39.103 -0.418 RESID 6 (Y): H 8.201 8.201 7.698 0.503 RESID 7 (D): N 122.439 122.439 123.552 -1.113 RESID 7 (D): HA 4.549 4.549 4.632 -0.083 RESID 7 (D): C 175.150 175.150 174.175 0.975 RESID 7 (D): CA 53.640 53.640 53.046 0.594 RESID 7 (D): CB 41.300 41.300 42.840 -1.540 RESID 7 (D): H 8.119 8.119 7.686 0.433 RESID 8 (A): N 124.655 124.655 125.874 -1.219 RESID 8 (A): HA 4.230 4.230 4.128 0.102 RESID 8 (A): C 175.935 175.935 177.398 -1.463 RESID 8 (A): CA 52.893 52.893 53.598 -0.705 RESID 8 (A): CB 18.850 18.850 19.626 -0.776 RESID 8 (A): H 8.235 8.235 8.287 -0.052 RESID 9 (N): N 116.133 116.133 114.825 1.308 RESID 9 (N): HA 4.690 4.690 4.769 -0.079 RESID 9 (N): C 177.718 177.718 174.700 3.018 RESID 9 (N): CA 53.800 53.800 53.328 0.472 RESID 9 (N): CB 38.770 38.770 40.952 -2.182 RESID 9 (N): H 8.417 8.417 8.255 0.162 RESID 10 (V): N 119.557 119.557 118.892 0.665 RESID 10 (V): HA 4.177 4.177 3.711 0.466 RESID 10 (V): C 174.930 174.930 174.266 0.664 RESID 10 (V): CA 61.880 61.880 63.949 -2.069 RESID 10 (V): CB 32.660 32.660 30.936 1.724 RESID 10 (V): H 7.859 7.859 8.773 -0.914 RESID 11 (I): N 126.561 126.561 125.916 0.645 RESID 11 (I): HA 4.040 4.040 4.728 -0.688 RESID 11 (I): C 175.935 175.935 174.304 1.631 RESID 11 (I): CA 59.500 59.500 59.798 -0.298 RESID 11 (I): CB 37.700 37.700 42.125 -4.425 RESID 11 (I): H 8.283 8.283 8.141 0.142 RESID 12 (D): N 128.161 128.161 124.975 3.186 RESID 12 (D): HA 4.730 4.730 4.987 -0.257 RESID 12 (D): C 174.891 174.891 176.219 -1.328 RESID 12 (D): CA 53.427 53.427 52.892 0.535 RESID 12 (D): CB 42.220 42.220 42.394 -0.174 RESID 12 (D): H 8.477 8.477 8.508 -0.031 RESID 13 (D): N 127.435 127.435 126.271 1.164 RESID 13 (D): HA 4.316 4.316 4.368 -0.052 RESID 13 (D): C 175.369 175.369 177.617 -2.248 RESID 13 (D): CA 57.600 57.600 57.037 0.563 RESID 13 (D): CB 41.160 41.160 40.785 0.375 RESID 13 (D): H 8.698 8.698 8.972 -0.274 RESID 14 (E): N 119.796 119.796 120.068 -0.272 RESID 14 (E): HA 4.035 4.035 4.162 -0.127 RESID 14 (E): C 178.588 178.588 178.566 0.022 RESID 14 (E): CA 59.500 59.500 58.958 0.542 RESID 14 (E): CB 28.900 28.900 29.475 -0.575 RESID 14 (E): H 8.205 8.205 8.828 -0.623 RESID 15 (A): N 124.156 124.156 123.599 0.557 RESID 15 (A): HA 4.176 4.176 4.049 0.127 RESID 15 (A): C 179.502 179.502 179.483 0.019 RESID 15 (A): CA 55.000 55.000 55.117 -0.117 RESID 15 (A): CB 18.900 18.900 18.183 0.717 RESID 15 (A): H 8.473 8.473 7.655 0.818 RESID 16 (V): N 117.585 117.585 118.986 -1.401 RESID 16 (V): HA 3.534 3.534 3.721 -0.187 RESID 16 (V): C 179.545 179.545 178.149 1.396 RESID 16 (V): CA 68.000 68.000 67.017 0.983 RESID 16 (V): CB 31.600 31.600 31.107 0.493 RESID 16 (V): H 8.181 8.181 8.687 -0.506 RESID 17 (K): N 119.377 119.377 120.016 -0.639 RESID 17 (K): HA 3.956 3.956 3.983 -0.027 RESID 17 (K): C 178.197 178.197 178.715 -0.518 RESID 17 (K): CA 60.020 60.020 59.180 0.840 RESID 17 (K): CB 32.130 32.130 32.092 0.038 RESID 17 (K): H 8.001 8.001 7.935 0.066 RESID 18 (E): N 120.395 120.395 119.579 0.816 RESID 18 (E): HA 4.140 4.140 4.022 0.118 RESID 18 (E): C 178.849 178.849 179.011 -0.162 RESID 18 (E): CA 59.800 59.800 59.638 0.162 RESID 18 (E): CB 29.493 29.493 29.810 -0.317 RESID 18 (E): H 7.943 7.943 8.192 -0.249 RESID 19 (V): N 121.088 121.088 120.407 0.681 RESID 19 (V): HA 3.650 3.650 3.801 -0.151 RESID 19 (V): C 179.415 179.415 177.737 1.678 RESID 19 (V): CA 67.980 67.980 65.814 2.167 RESID 19 (V): CB 31.600 31.600 31.806 -0.206 RESID 19 (V): H 8.335 8.335 8.504 -0.169 RESID 20 (C): N 117.290 117.290 118.360 -1.070 RESID 20 (C): HA 4.680 4.680 4.008 0.672 RESID 20 (C): C 178.110 178.110 176.259 1.851 RESID 20 (C): CA 63.200 63.200 63.667 -0.467 RESID 20 (C): CB 26.800 26.800 27.158 -0.358 RESID 20 (C): H 8.434 8.434 7.936 0.498 RESID 21 (E): N 118.195 118.195 118.663 -0.468 RESID 21 (E): HA 4.139 4.139 4.262 -0.123 RESID 21 (E): C 178.153 178.153 178.283 -0.130 RESID 21 (E): CA 59.750 59.750 58.284 1.466 RESID 21 (E): CB 29.500 29.500 29.760 -0.260 RESID 21 (E): H 7.972 7.972 7.808 0.164 RESID 22 (K): N 119.095 119.095 118.770 0.325 RESID 22 (K): HA 4.005 4.005 4.171 -0.166 RESID 22 (K): C 179.371 179.371 177.914 1.457 RESID 22 (K): CA 58.700 58.700 58.665 0.035 RESID 22 (K): CB 32.920 32.920 32.866 0.054 RESID 22 (K): H 8.071 8.071 8.265 -0.194 RESID 23 (F): N 114.252 114.252 117.965 -3.713 RESID 23 (F): HA 4.430 4.430 4.469 -0.039 RESID 23 (F): C 178.197 178.197 174.606 3.591 RESID 23 (F): CA 58.430 58.430 58.018 0.412 RESID 23 (F): CB 38.770 38.770 40.230 -1.460 RESID 23 (F): H 8.491 8.491 7.708 0.783 RESID 24 (E): N 119.819 119.819 117.107 2.712 RESID 24 (E): HA 4.070 4.070 3.998 0.072 RESID 24 (E): C 177.457 177.457 175.135 2.322 RESID 24 (E): CA 56.830 56.830 57.314 -0.484 RESID 24 (E): CB 26.800 26.800 27.308 -0.508 RESID 24 (E): H 7.867 7.867 8.284 -0.417 RESID 25 (C): N 114.633 114.633 121.345 -6.712 RESID 25 (C): HA 5.387 5.387 4.855 0.532 RESID 25 (C): C 174.760 174.760 173.008 1.752 RESID 25 (C): CA 54.761 54.761 57.002 -2.241 RESID 25 (C): CB 31.600 31.600 29.290 2.310 RESID 25 (C): H 8.156 8.156 8.803 -0.647 RESID 26 (T): N 109.312 109.312 113.757 -4.445 RESID 26 (T): HA 4.770 4.770 4.703 0.067 RESID 26 (T): C 173.499 173.499 174.673 -1.174 RESID 26 (T): CA 60.723 60.723 61.233 -0.511 RESID 26 (T): CB 72.000 72.000 71.547 0.452 RESID 26 (T): H 8.460 8.460 7.960 0.500 RESID 27 (E): N 122.233 122.233 124.106 -1.873 RESID 27 (E): HA 3.510 3.510 3.955 -0.445 RESID 27 (E): C 176.544 176.544 178.237 -1.693 RESID 27 (E): CA 60.550 60.550 60.646 -0.096 RESID 27 (E): CB 28.950 28.950 29.412 -0.462 RESID 27 (E): H 9.327 9.327 9.042 0.285 RESID 28 (S): N 112.925 112.925 114.997 -2.072 RESID 28 (S): HA 4.062 4.062 4.168 -0.106 RESID 28 (S): C 178.545 178.545 176.369 2.176 RESID 28 (S): CA 61.350 61.350 61.401 -0.051 RESID 28 (S): CB 62.400 62.400 62.736 -0.336 RESID 28 (S): H 8.320 8.320 8.515 -0.195 RESID 29 (E): N 121.736 121.736 121.634 0.102 RESID 29 (E): HA 3.990 3.990 4.199 -0.209 RESID 29 (E): C 176.674 176.674 178.810 -2.136 RESID 29 (E): CA 59.750 59.750 58.714 1.036 RESID 29 (E): CB 29.470 29.470 29.496 -0.026 RESID 29 (E): H 7.512 7.512 7.512 0.000 RESID 30 (V): N 119.480 119.480 120.893 -1.413 RESID 30 (V): HA 3.377 3.377 3.620 -0.243 RESID 30 (V): C 179.241 179.241 178.240 1.001 RESID 30 (V): CA 66.660 66.660 66.656 0.004 RESID 30 (V): CB 31.070 31.070 31.358 -0.288 RESID 30 (V): H 7.492 7.492 8.410 -0.918 RESID 31 (M): N 117.220 117.220 117.123 0.097 RESID 31 (M): HA 3.870 3.870 3.939 -0.069 RESID 31 (M): C 177.936 177.936 178.273 -0.337 RESID 31 (M): CA 57.630 57.630 59.051 -1.421 RESID 31 (M): CB 30.270 30.270 32.156 -1.886 RESID 31 (M): H 8.302 8.302 8.611 -0.309 RESID 32 (N): N 116.672 116.672 118.835 -2.163 RESID 32 (N): HA 4.390 4.390 4.464 -0.074 RESID 32 (N): C 176.065 176.065 177.711 -1.646 RESID 32 (N): CA 56.030 56.030 56.277 -0.247 RESID 32 (N): CB 37.710 37.710 38.602 -0.893 RESID 32 (N): H 8.313 8.313 8.093 0.220 RESID 33 (S): N 117.471 117.471 114.877 2.594 RESID 33 (S): HA 4.150 4.150 4.244 -0.094 RESID 33 (S): C 178.806 178.806 175.608 3.198 RESID 33 (S): CA 62.950 62.950 60.984 1.966 RESID 33 (S): CB 62.600 62.600 63.238 -0.638 RESID 33 (S): H 7.851 7.851 8.202 -0.351 RESID 34 (L): N 122.839 122.839 119.382 3.457 RESID 34 (L): HA 3.879 3.879 4.196 -0.317 RESID 34 (L): C 177.892 177.892 177.148 0.744 RESID 34 (L): CA 57.630 57.630 56.166 1.464 RESID 34 (L): CB 40.800 40.800 42.552 -1.752 RESID 34 (L): H 8.128 8.128 7.332 0.796 RESID 35 (Y): N 116.666 116.666 118.772 -2.106 RESID 35 (Y): HA 4.610 4.610 4.483 0.127 RESID 35 (Y): C 179.067 179.067 176.295 2.772 RESID 35 (Y): CA 57.890 57.890 60.155 -2.265 RESID 35 (Y): CB 37.710 37.710 41.139 -3.429 RESID 35 (Y): H 7.924 7.924 7.964 -0.040 RESID 36 (S): N 114.801 114.801 114.677 0.124 RESID 36 (S): HA 4.080 4.080 4.367 -0.287 RESID 36 (S): C 177.283 177.283 175.153 2.130 RESID 36 (S): CA 60.519 60.519 59.422 1.097 RESID 36 (S): CB 64.240 64.240 64.247 -0.007 RESID 36 (S): H 7.715 7.715 8.460 -0.745 RESID 37 (G): N 109.803 109.803 109.372 0.431 RESID 37 (G): C 175.978 175.978 172.231 3.747 RESID 37 (G): CA 45.678 45.678 44.578 1.100 RESID 37 (G): H 8.017 8.017 7.718 0.299 RESID 38 (D): N 120.613 120.613 116.622 3.991 RESID 38 (D): HA 5.025 5.025 4.831 0.194 RESID 38 (D): C 173.368 173.368 174.673 -1.305 RESID 38 (D): CA 50.720 50.720 52.187 -1.467 RESID 38 (D): CB 41.420 41.420 41.230 0.190 RESID 38 (D): H 8.006 8.006 7.861 0.145 RESID 39 (P): HA 4.340 4.340 4.314 0.026 RESID 39 (P): CA 63.750 63.750 64.198 -0.448 RESID 39 (P): CB 32.130 32.130 30.951 1.179 RESID 40 (Q): N 115.056 115.056 115.421 -0.365 RESID 40 (Q): HA 4.280 4.280 4.293 -0.013 RESID 40 (Q): C 177.066 177.066 175.878 1.188 RESID 40 (Q): CA 54.710 54.710 55.475 -0.765 RESID 40 (Q): CB 28.680 28.680 29.817 -1.137 RESID 40 (Q): H 8.237 8.237 7.940 0.297 RESID 41 (D): N 122.839 122.839 122.199 0.640 RESID 41 (D): HA 4.313 4.313 4.569 -0.256 RESID 41 (D): C 175.804 175.804 177.323 -1.519 RESID 41 (D): CA 55.240 55.240 54.829 0.411 RESID 41 (D): CB 42.220 42.220 42.908 -0.688 RESID 41 (D): H 7.211 7.211 7.815 -0.604 RESID 42 (Q): N 124.547 124.547 125.707 -1.160 RESID 42 (Q): HA 3.860 3.860 4.053 -0.193 RESID 42 (Q): C 177.196 177.196 177.343 -0.147 RESID 42 (Q): CA 59.220 59.220 58.969 0.251 RESID 42 (Q): CB 28.400 28.400 28.158 0.242 RESID 42 (Q): H 8.719 8.719 8.848 -0.129 RESID 43 (L): N 118.960 118.960 120.340 -1.380 RESID 43 (L): HA 3.685 3.685 3.931 -0.246 RESID 43 (L): C 178.066 178.066 178.761 -0.695 RESID 43 (L): CA 57.360 57.360 56.827 0.534 RESID 43 (L): CB 40.390 40.390 41.177 -0.787 RESID 43 (L): H 8.206 8.206 8.640 -0.434 RESID 44 (A): N 121.666 121.666 122.454 -0.788 RESID 44 (A): HA 3.879 3.879 4.052 -0.173 RESID 44 (A): C 178.327 178.327 179.618 -1.291 RESID 44 (A): CA 54.710 54.710 54.828 -0.118 RESID 44 (A): CB 18.580 18.580 18.211 0.369 RESID 44 (A): H 7.402 7.402 7.670 -0.268 RESID 45 (V): N 118.589 118.589 120.090 -1.501 RESID 45 (V): HA 3.660 3.660 3.560 0.100 RESID 45 (V): C 179.893 179.893 177.692 2.201 RESID 45 (V): CA 66.400 66.400 66.827 -0.427 RESID 45 (V): CB 32.131 32.131 31.617 0.513 RESID 45 (V): H 8.449 8.449 8.577 -0.128 RESID 46 (A): N 121.006 121.006 122.106 -1.100 RESID 46 (A): HA 4.130 4.130 3.749 0.381 RESID 46 (A): C 179.110 179.110 179.069 0.041 RESID 46 (A): CA 54.970 54.970 54.994 -0.024 RESID 46 (A): CB 19.110 19.110 17.123 1.987 RESID 46 (A): H 7.654 7.654 7.895 -0.241 RESID 47 (Y): N 119.140 119.140 120.111 -0.971 RESID 47 (Y): HA 3.750 3.750 3.983 -0.233 RESID 47 (Y): C 179.328 179.328 177.494 1.834 RESID 47 (Y): CA 61.880 61.880 62.019 -0.139 RESID 47 (Y): CB 38.500 38.500 38.342 0.158 RESID 47 (Y): H 8.077 8.077 8.204 -0.127 RESID 48 (H): N 116.422 116.422 119.154 -2.732 RESID 48 (H): HA 4.100 4.100 4.113 -0.013 RESID 48 (H): C 178.023 178.023 177.476 0.547 RESID 48 (H): CA 60.020 60.020 60.262 -0.242 RESID 48 (H): CB 28.940 28.940 29.879 -0.939 RESID 48 (H): H 8.326 8.326 8.473 -0.147 RESID 49 (L): N 120.974 120.974 120.324 0.650 RESID 49 (L): HA 4.155 4.155 3.944 0.211 RESID 49 (L): C 177.417 177.417 179.115 -1.698 RESID 49 (L): CA 57.890 57.890 58.263 -0.373 RESID 49 (L): CB 41.960 41.960 41.491 0.469 RESID 49 (L): H 8.237 8.237 8.505 -0.268 RESID 50 (I): N 119.715 119.715 119.509 0.206 RESID 50 (I): HA 3.620 3.620 3.536 0.084 RESID 50 (I): C 179.502 179.502 177.825 1.677 RESID 50 (I): CA 65.060 65.060 65.605 -0.545 RESID 50 (I): CB 37.970 37.970 37.808 0.162 RESID 50 (I): H 7.543 7.543 8.385 -0.842 RESID 51 (I): N 117.995 117.995 121.740 -3.745 RESID 51 (I): HA 3.540 3.540 3.377 0.163 RESID 51 (I): C 179.197 179.197 177.482 1.715 RESID 51 (I): CA 63.740 63.740 65.817 -2.078 RESID 51 (I): CB 36.650 36.650 37.401 -0.751 RESID 51 (I): H 7.475 7.475 8.146 -0.671 RESID 52 (D): N 121.642 121.642 119.770 1.872 RESID 52 (D): HA 4.440 4.440 4.150 0.290 RESID 52 (D): C 179.197 179.197 178.485 0.712 RESID 52 (D): CA 57.100 57.100 57.919 -0.819 RESID 52 (D): CB 40.300 40.300 40.685 -0.385 RESID 52 (D): H 8.559 8.559 8.170 0.389 RESID 53 (N): N 117.131 117.131 118.316 -1.185 RESID 53 (N): HA 4.610 4.610 4.328 0.282 RESID 53 (N): C 178.545 178.545 177.444 1.101 RESID 53 (N): CA 54.700 54.700 56.550 -1.850 RESID 53 (N): CB 38.700 38.700 38.594 0.106 RESID 53 (N): H 8.106 8.106 8.037 0.069 RESID 54 (R): N 119.929 119.929 120.094 -0.165 RESID 54 (R): HA 4.120 4.120 3.988 0.132 RESID 54 (R): C 176.892 176.892 178.276 -1.384 RESID 54 (R): CA 58.160 58.160 59.153 -0.993 RESID 54 (R): CB 30.270 30.270 30.199 0.071 RESID 54 (R): H 7.797 7.797 8.318 -0.521 RESID 55 (R): N 119.227 119.227 118.376 0.851 RESID 55 (R): HA 4.174 4.174 4.216 -0.042 RESID 55 (R): C 175.108 175.108 177.890 -2.782 RESID 55 (R): CA 61.880 61.880 58.177 3.703 RESID 55 (R): CB 32.660 32.660 30.699 1.961 RESID 55 (R): H 7.857 7.857 8.077 -0.220 RESID 56 (I): N 116.676 116.676 118.286 -1.610 RESID 56 (I): HA 4.010 4.010 4.082 -0.072 RESID 56 (I): C 176.065 176.065 177.807 -1.742 RESID 56 (I): CA 62.140 62.140 63.975 -1.835 RESID 56 (I): CB 38.240 38.240 38.630 -0.390 RESID 56 (I): H 8.317 8.317 8.259 0.058 RESID 57 (M): N 122.058 122.058 119.286 2.772 RESID 57 (M): HA 4.420 4.420 4.142 0.278 RESID 57 (M): C 177.283 177.283 178.804 -1.521 RESID 57 (M): CA 56.030 56.030 56.813 -0.783 RESID 57 (M): CB 32.515 32.515 31.011 1.504 RESID 57 (M): H 8.177 8.177 7.779 0.398 RESID 58 (N): N 118.892 118.892 117.690 1.202 RESID 58 (N): HA 4.690 4.690 4.385 0.305 RESID 58 (N): C 176.500 176.500 176.717 -0.217 RESID 58 (N): CA 53.653 53.653 55.931 -2.278 RESID 58 (N): CB 38.770 38.770 38.525 0.245 RESID 58 (N): H 8.238 8.238 8.413 -0.175 RESID 59 (Q): N 120.456 120.456 117.276 3.180 RESID 59 (Q): HA 4.310 4.310 4.352 -0.042 RESID 59 (Q): C 175.326 175.326 177.202 -1.876 RESID 59 (Q): CA 56.030 56.030 57.378 -1.348 RESID 59 (Q): CB 28.800 28.800 29.586 -0.786 RESID 59 (Q): H 8.196 8.196 7.659 0.537 RESID 60 (A): N 125.116 125.116 122.547 2.569 RESID 60 (A): HA 4.382 4.382 4.251 0.131 RESID 60 (A): CA 52.300 52.300 53.284 -0.984 RESID 60 (A): CB 19.110 19.110 19.294 -0.184 RESID 60 (A): H 8.293 8.293 8.196 0.097 RESID 61 (S): N 115.686 115.686 114.827 0.859 RESID 61 (S): HA 4.470 4.470 4.464 0.006 RESID 61 (S): C 175.674 175.674 173.248 2.426 RESID 61 (S): CA 58.160 58.160 58.255 -0.095 RESID 61 (S): CB 63.740 63.740 63.715 0.025 RESID 61 (S): H 8.290 8.290 8.085 0.205 N HA C CA CB H RESID 3 (H): 1.364 0.127 0.577 -0.489 0.656 0.401 RESID 4 (M): 5.575 0.411 -1.065 -1.915 2.989 0.104 RESID 5 (S): 1.326 0.015 3.431 0.024 0.263 0.313 RESID 6 (Y): 0.934 0.068 -1.236 -1.387 -0.418 0.503 RESID 7 (D): -1.113 -0.083 0.975 0.594 -1.540 0.433 RESID 8 (A): -1.219 0.102 -1.463 -0.705 -0.776 -0.052 RESID 9 (N): 1.308 -0.079 3.018 0.472 -2.182 0.162 RESID 10 (V): 0.665 0.466 0.664 -2.069 1.724 -0.914 RESID 11 (I): 0.645 -0.688 1.631 -0.298 -4.425 0.142 RESID 12 (D): 3.186 -0.257 -1.328 0.535 -0.174 -0.031 RESID 13 (D): 1.164 -0.052 -2.248 0.563 0.375 -0.274 RESID 14 (E): -0.272 -0.127 0.022 0.542 -0.575 -0.623 RESID 15 (A): 0.557 0.127 0.019 -0.117 0.717 0.818 RESID 16 (V): -1.401 -0.187 1.396 0.983 0.493 -0.506 RESID 17 (K): -0.639 -0.027 -0.518 0.840 0.038 0.066 RESID 18 (E): 0.816 0.118 -0.162 0.162 -0.317 -0.249 RESID 19 (V): 0.681 -0.151 1.678 2.167 -0.206 -0.169 RESID 20 (C): -1.070 0.672 1.851 -0.467 -0.358 0.498 RESID 21 (E): -0.468 -0.123 -0.130 1.466 -0.260 0.164 RESID 22 (K): 0.325 -0.166 1.457 0.035 0.054 -0.194 RESID 23 (F): -3.713 -0.039 3.591 0.412 -1.460 0.783 RESID 24 (E): 2.712 0.072 2.322 -0.484 -0.508 -0.417 RESID 25 (C): -6.712 0.532 1.752 -2.241 2.310 -0.647 RESID 26 (T): -4.445 0.067 -1.174 -0.511 0.452 0.500 RESID 27 (E): -1.873 -0.445 -1.693 -0.096 -0.462 0.285 RESID 28 (S): -2.072 -0.106 2.176 -0.051 -0.336 -0.195 RESID 29 (E): 0.102 -0.209 -2.136 1.036 -0.026 0.000 RESID 30 (V): -1.413 -0.243 1.001 0.004 -0.288 -0.918 RESID 31 (M): 0.097 -0.069 -0.337 -1.421 -1.886 -0.309 RESID 32 (N): -2.163 -0.074 -1.646 -0.247 -0.893 0.220 RESID 33 (S): 2.594 -0.094 3.198 1.966 -0.638 -0.351 RESID 34 (L): 3.457 -0.317 0.744 1.464 -1.752 0.796 RESID 35 (Y): -2.106 0.127 2.772 -2.265 -3.429 -0.040 RESID 36 (S): 0.124 -0.287 2.130 1.097 -0.007 -0.745 RESID 37 (G): 0.431 ----- 3.747 1.100 ----- 0.299 RESID 38 (D): 3.991 0.194 -1.305 -1.467 0.190 0.145 RESID 39 (P): ----- 0.026 ----- -0.448 1.179 ----- RESID 40 (Q): -0.365 -0.013 1.188 -0.765 -1.137 0.297 RESID 41 (D): 0.640 -0.256 -1.519 0.411 -0.688 -0.604 RESID 42 (Q): -1.160 -0.193 -0.147 0.251 0.242 -0.129 RESID 43 (L): -1.380 -0.246 -0.695 0.534 -0.787 -0.434 RESID 44 (A): -0.788 -0.173 -1.291 -0.118 0.369 -0.268 RESID 45 (V): -1.501 0.100 2.201 -0.427 0.513 -0.128 RESID 46 (A): -1.100 0.381 0.041 -0.024 1.987 -0.241 RESID 47 (Y): -0.971 -0.233 1.834 -0.139 0.158 -0.127 RESID 48 (H): -2.732 -0.013 0.547 -0.242 -0.939 -0.147 RESID 49 (L): 0.650 0.211 -1.698 -0.373 0.469 -0.268 RESID 50 (I): 0.206 0.084 1.677 -0.545 0.162 -0.842 RESID 51 (I): -3.745 0.163 1.715 -2.078 -0.751 -0.671 RESID 52 (D): 1.872 0.290 0.712 -0.819 -0.385 0.389 RESID 53 (N): -1.185 0.282 1.101 -1.850 0.106 0.069 RESID 54 (R): -0.165 0.132 -1.384 -0.993 0.071 -0.521 RESID 55 (R): 0.851 -0.042 -2.782 3.703 1.961 -0.220 RESID 56 (I): -1.610 -0.072 -1.742 -1.835 -0.390 0.058 RESID 57 (M): 2.772 0.278 -1.521 -0.783 1.504 0.398 RESID 58 (N): 1.202 0.305 -0.217 -2.278 0.245 -0.175 RESID 59 (Q): 3.180 -0.042 -1.876 -1.348 -0.786 0.537 RESID 60 (A): 2.569 0.131 ----- -0.984 -0.184 0.097 RESID 61 (S): 0.859 0.006 2.426 -0.095 0.025 0.205 DATA CS_STAT_INFO N RMS: 2.130 ppm Count: 58 Average Difference: 0.009 +/- 2.148 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 61 Average Difference: 0.001 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.748 ppm Count: 57 Average Difference: -0.391 +/- 1.719 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 60 Average Difference: 0.189 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 59 Average Difference: 0.173 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 58 Average Difference: 0.047 +/- 0.426 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.635 -0.205 RESID 2 (P): CA 62.947 62.947 63.434 -0.487 RESID 2 (P): CB 32.130 32.130 32.336 -0.206 RESID 3 (H): N 119.985 119.985 119.374 0.611 RESID 3 (H): HA 4.606 4.606 4.602 0.004 RESID 3 (H): C 176.587 176.587 174.974 1.613 RESID 3 (H): CA 56.185 56.185 56.607 -0.422 RESID 3 (H): CB 30.471 30.471 30.027 0.444 RESID 3 (H): H 8.526 8.526 8.462 0.064 RESID 4 (M): N 122.338 122.338 118.647 3.691 RESID 4 (M): HA 4.448 4.448 5.019 -0.571 RESID 4 (M): C 175.108 175.108 174.391 0.717 RESID 4 (M): CA 55.562 55.562 54.975 0.587 RESID 4 (M): CB 33.141 33.141 35.266 -2.125 RESID 4 (M): H 8.337 8.337 8.005 0.332 RESID 5 (S): N 116.990 116.990 118.448 -1.458 RESID 5 (S): HA 4.400 4.400 5.149 -0.749 RESID 5 (S): C 177.979 177.979 172.435 5.544 RESID 5 (S): CA 58.039 58.039 58.270 -0.231 RESID 5 (S): CB 63.797 63.797 64.502 -0.705 RESID 5 (S): H 8.330 8.330 8.802 -0.472 RESID 6 (Y): N 122.027 122.027 119.312 2.715 RESID 6 (Y): HA 4.510 4.510 4.924 -0.414 RESID 6 (Y): C 174.060 174.060 173.532 0.528 RESID 6 (Y): CA 57.800 57.800 57.556 0.244 RESID 6 (Y): CB 38.685 38.685 39.797 -1.112 RESID 6 (Y): H 8.201 8.201 7.940 0.261 RESID 7 (D): N 122.439 122.439 121.574 0.865 RESID 7 (D): HA 4.549 4.549 4.817 -0.268 RESID 7 (D): C 175.150 175.150 176.704 -1.554 RESID 7 (D): CA 53.640 53.640 52.632 1.008 RESID 7 (D): CB 41.300 41.300 42.157 -0.857 RESID 7 (D): H 8.119 8.119 8.528 -0.409 RESID 8 (A): N 124.655 124.655 127.638 -2.983 RESID 8 (A): HA 4.230 4.230 4.144 0.086 RESID 8 (A): C 175.935 175.935 178.415 -2.480 RESID 8 (A): CA 52.893 52.893 54.358 -1.465 RESID 8 (A): CB 18.850 18.850 18.920 -0.070 RESID 8 (A): H 8.235 8.235 8.786 -0.551 RESID 9 (N): N 116.133 116.133 115.008 1.125 RESID 9 (N): HA 4.690 4.690 4.525 0.165 RESID 9 (N): C 177.718 177.718 175.482 2.236 RESID 9 (N): CA 53.800 53.800 54.697 -0.897 RESID 9 (N): CB 38.770 38.770 39.263 -0.493 RESID 9 (N): H 8.417 8.417 8.432 -0.015 RESID 10 (V): N 119.557 119.557 121.036 -1.479 RESID 10 (V): HA 4.177 4.177 4.076 0.101 RESID 10 (V): C 174.930 174.930 174.571 0.359 RESID 10 (V): CA 61.880 61.880 63.722 -1.842 RESID 10 (V): CB 32.660 32.660 32.049 0.611 RESID 10 (V): H 7.859 7.859 8.163 -0.304 RESID 11 (I): N 126.561 126.561 127.131 -0.570 RESID 11 (I): HA 4.040 4.040 4.510 -0.470 RESID 11 (I): C 175.935 175.935 174.172 1.763 RESID 11 (I): CA 59.500 59.500 60.326 -0.826 RESID 11 (I): CB 37.700 37.700 42.331 -4.631 RESID 11 (I): H 8.283 8.283 8.433 -0.150 RESID 12 (D): N 128.161 128.161 125.080 3.081 RESID 12 (D): HA 4.730 4.730 4.942 -0.212 RESID 12 (D): C 174.891 174.891 176.167 -1.276 RESID 12 (D): CA 53.427 53.427 53.264 0.163 RESID 12 (D): CB 42.220 42.220 41.806 0.415 RESID 12 (D): H 8.477 8.477 8.495 -0.018 RESID 13 (D): N 127.435 127.435 126.373 1.062 RESID 13 (D): HA 4.316 4.316 4.348 -0.032 RESID 13 (D): C 175.369 175.369 178.017 -2.648 RESID 13 (D): CA 57.600 57.600 57.534 0.066 RESID 13 (D): CB 41.160 41.160 41.205 -0.045 RESID 13 (D): H 8.698 8.698 8.944 -0.246 RESID 14 (E): N 119.796 119.796 119.220 0.576 RESID 14 (E): HA 4.035 4.035 4.116 -0.081 RESID 14 (E): C 178.588 178.588 178.573 0.015 RESID 14 (E): CA 59.500 59.500 59.163 0.337 RESID 14 (E): CB 28.900 28.900 29.567 -0.667 RESID 14 (E): H 8.205 8.205 8.706 -0.501 RESID 15 (A): N 124.156 124.156 122.860 1.296 RESID 15 (A): HA 4.176 4.176 4.056 0.120 RESID 15 (A): C 179.502 179.502 179.404 0.098 RESID 15 (A): CA 55.000 55.000 55.096 -0.096 RESID 15 (A): CB 18.900 18.900 18.375 0.525 RESID 15 (A): H 8.473 8.473 7.762 0.711 RESID 16 (V): N 117.585 117.585 118.746 -1.161 RESID 16 (V): HA 3.534 3.534 3.497 0.037 RESID 16 (V): C 179.545 179.545 177.908 1.637 RESID 16 (V): CA 68.000 68.000 67.075 0.925 RESID 16 (V): CB 31.600 31.600 31.486 0.114 RESID 16 (V): H 8.181 8.181 8.689 -0.508 RESID 17 (K): N 119.377 119.377 120.271 -0.894 RESID 17 (K): HA 3.956 3.956 3.865 0.091 RESID 17 (K): C 178.197 178.197 178.592 -0.395 RESID 17 (K): CA 60.020 60.020 60.255 -0.235 RESID 17 (K): CB 32.130 32.130 32.295 -0.165 RESID 17 (K): H 8.001 8.001 8.095 -0.094 RESID 18 (E): N 120.395 120.395 119.630 0.765 RESID 18 (E): HA 4.140 4.140 4.117 0.023 RESID 18 (E): C 178.849 178.849 178.967 -0.118 RESID 18 (E): CA 59.800 59.800 59.217 0.583 RESID 18 (E): CB 29.493 29.493 29.259 0.234 RESID 18 (E): H 7.943 7.943 8.197 -0.254 RESID 19 (V): N 121.088 121.088 120.357 0.731 RESID 19 (V): HA 3.650 3.650 3.754 -0.104 RESID 19 (V): C 179.415 179.415 178.219 1.196 RESID 19 (V): CA 67.980 67.980 67.138 0.842 RESID 19 (V): CB 31.600 31.600 31.419 0.181 RESID 19 (V): H 8.335 8.335 8.685 -0.350 RESID 20 (C): N 117.290 117.290 119.847 -2.557 RESID 20 (C): HA 4.680 4.680 4.418 0.262 RESID 20 (C): C 178.110 178.110 176.469 1.641 RESID 20 (C): CA 63.200 63.200 62.692 0.508 RESID 20 (C): CB 26.800 26.800 27.289 -0.489 RESID 20 (C): H 8.434 8.434 8.425 0.009 RESID 21 (E): N 118.195 118.195 119.448 -1.253 RESID 21 (E): HA 4.139 4.139 4.120 0.019 RESID 21 (E): C 178.153 178.153 178.639 -0.486 RESID 21 (E): CA 59.750 59.750 58.857 0.893 RESID 21 (E): CB 29.500 29.500 29.564 -0.064 RESID 21 (E): H 7.972 7.972 7.917 0.055 RESID 22 (K): N 119.095 119.095 117.986 1.109 RESID 22 (K): HA 4.005 4.005 4.179 -0.174 RESID 22 (K): C 179.371 179.371 178.532 0.839 RESID 22 (K): CA 58.700 58.700 58.647 0.053 RESID 22 (K): CB 32.920 32.920 32.837 0.083 RESID 22 (K): H 8.071 8.071 8.276 -0.205 RESID 23 (F): N 114.252 114.252 117.642 -3.390 RESID 23 (F): HA 4.430 4.430 4.559 -0.129 RESID 23 (F): C 178.197 178.197 174.840 3.357 RESID 23 (F): CA 58.430 58.430 58.207 0.223 RESID 23 (F): CB 38.770 38.770 40.533 -1.763 RESID 23 (F): H 8.491 8.491 8.242 0.249 RESID 24 (E): N 119.819 119.819 115.497 4.322 RESID 24 (E): HA 4.070 4.070 4.081 -0.011 RESID 24 (E): C 177.457 177.457 175.654 1.803 RESID 24 (E): CA 56.830 56.830 57.413 -0.583 RESID 24 (E): CB 26.800 26.800 27.147 -0.347 RESID 24 (E): H 7.867 7.867 8.172 -0.305 RESID 25 (C): N 114.633 114.633 117.941 -3.308 RESID 25 (C): HA 5.387 5.387 4.884 0.503 RESID 25 (C): C 174.760 174.760 175.027 -0.267 RESID 25 (C): CA 54.761 54.761 57.240 -2.479 RESID 25 (C): CB 31.600 31.600 30.658 0.942 RESID 25 (C): H 8.156 8.156 7.855 0.301 RESID 26 (T): N 109.312 109.312 114.570 -5.258 RESID 26 (T): HA 4.770 4.770 4.355 0.415 RESID 26 (T): C 173.499 173.499 176.024 -2.525 RESID 26 (T): CA 60.723 60.723 62.758 -2.035 RESID 26 (T): CB 72.000 72.000 69.737 2.263 RESID 26 (T): H 8.460 8.460 8.364 0.096 RESID 27 (E): N 122.233 122.233 124.219 -1.986 RESID 27 (E): HA 3.510 3.510 3.892 -0.382 RESID 27 (E): C 176.544 176.544 178.449 -1.905 RESID 27 (E): CA 60.550 60.550 61.189 -0.639 RESID 27 (E): CB 28.950 28.950 29.083 -0.133 RESID 27 (E): H 9.327 9.327 9.112 0.215 RESID 28 (S): N 112.925 112.925 113.493 -0.568 RESID 28 (S): HA 4.062 4.062 4.176 -0.114 RESID 28 (S): C 178.545 178.545 176.301 2.244 RESID 28 (S): CA 61.350 61.350 60.926 0.424 RESID 28 (S): CB 62.400 62.400 62.533 -0.133 RESID 28 (S): H 8.320 8.320 8.440 -0.120 RESID 29 (E): N 121.736 121.736 122.515 -0.779 RESID 29 (E): HA 3.990 3.990 4.228 -0.238 RESID 29 (E): C 176.674 176.674 178.713 -2.039 RESID 29 (E): CA 59.750 59.750 58.574 1.176 RESID 29 (E): CB 29.470 29.470 29.688 -0.218 RESID 29 (E): H 7.512 7.512 7.575 -0.063 RESID 30 (V): N 119.480 119.480 120.594 -1.114 RESID 30 (V): HA 3.377 3.377 3.527 -0.150 RESID 30 (V): C 179.241 179.241 178.245 0.996 RESID 30 (V): CA 66.660 66.660 66.569 0.091 RESID 30 (V): CB 31.070 31.070 31.808 -0.738 RESID 30 (V): H 7.492 7.492 8.403 -0.911 RESID 31 (M): N 117.220 117.220 117.013 0.207 RESID 31 (M): HA 3.870 3.870 3.938 -0.068 RESID 31 (M): C 177.936 177.936 177.649 0.287 RESID 31 (M): CA 57.630 57.630 59.300 -1.669 RESID 31 (M): CB 30.270 30.270 32.351 -2.081 RESID 31 (M): H 8.302 8.302 8.529 -0.227 RESID 32 (N): N 116.672 116.672 118.867 -2.195 RESID 32 (N): HA 4.390 4.390 4.405 -0.015 RESID 32 (N): C 176.065 176.065 177.568 -1.503 RESID 32 (N): CA 56.030 56.030 56.900 -0.870 RESID 32 (N): CB 37.710 37.710 38.542 -0.832 RESID 32 (N): H 8.313 8.313 7.848 0.465 RESID 33 (S): N 117.471 117.471 116.098 1.373 RESID 33 (S): HA 4.150 4.150 4.200 -0.050 RESID 33 (S): C 178.806 178.806 176.318 2.488 RESID 33 (S): CA 62.950 62.950 61.403 1.547 RESID 33 (S): CB 62.600 62.600 63.026 -0.426 RESID 33 (S): H 7.851 7.851 7.709 0.142 RESID 34 (L): N 122.839 122.839 121.261 1.578 RESID 34 (L): HA 3.879 3.879 4.048 -0.169 RESID 34 (L): C 177.892 177.892 178.722 -0.830 RESID 34 (L): CA 57.630 57.630 56.791 0.839 RESID 34 (L): CB 40.800 40.800 41.854 -1.054 RESID 34 (L): H 8.128 8.128 7.352 0.776 RESID 35 (Y): N 116.666 116.666 121.127 -4.461 RESID 35 (Y): HA 4.610 4.610 4.505 0.105 RESID 35 (Y): C 179.067 179.067 177.688 1.379 RESID 35 (Y): CA 57.890 57.890 59.815 -1.925 RESID 35 (Y): CB 37.710 37.710 38.997 -1.287 RESID 35 (Y): H 7.924 7.924 8.266 -0.342 RESID 36 (S): N 114.801 114.801 113.777 1.024 RESID 36 (S): HA 4.080 4.080 4.129 -0.049 RESID 36 (S): C 177.283 177.283 175.587 1.696 RESID 36 (S): CA 60.519 60.519 59.839 0.680 RESID 36 (S): CB 64.240 64.240 63.960 0.280 RESID 36 (S): H 7.715 7.715 8.408 -0.693 RESID 37 (G): N 109.803 109.803 109.280 0.523 RESID 37 (G): C 175.978 175.978 173.793 2.185 RESID 37 (G): CA 45.678 45.678 44.694 0.984 RESID 37 (G): H 8.017 8.017 7.734 0.283 RESID 38 (D): N 120.613 120.613 121.917 -1.304 RESID 38 (D): HA 5.025 5.025 5.009 0.016 RESID 38 (D): C 173.368 173.368 176.205 -2.837 RESID 38 (D): CA 50.720 50.720 50.712 0.008 RESID 38 (D): CB 41.420 41.420 42.412 -0.992 RESID 38 (D): H 8.006 8.006 7.843 0.163 RESID 39 (P): HA 4.340 4.340 4.406 -0.066 RESID 39 (P): CA 63.750 63.750 63.787 -0.037 RESID 39 (P): CB 32.130 32.130 32.254 -0.124 RESID 40 (Q): N 115.056 115.056 116.621 -1.565 RESID 40 (Q): HA 4.280 4.280 4.236 0.044 RESID 40 (Q): C 177.066 177.066 176.066 1.000 RESID 40 (Q): CA 54.710 54.710 55.856 -1.146 RESID 40 (Q): CB 28.680 28.680 28.988 -0.308 RESID 40 (Q): H 8.237 8.237 8.111 0.126 RESID 41 (D): N 122.839 122.839 120.814 2.025 RESID 41 (D): HA 4.313 4.313 4.500 -0.187 RESID 41 (D): C 175.804 175.804 177.826 -2.022 RESID 41 (D): CA 55.240 55.240 54.194 1.046 RESID 41 (D): CB 42.220 42.220 42.590 -0.370 RESID 41 (D): H 7.211 7.211 7.399 -0.188 RESID 42 (Q): N 124.547 124.547 124.783 -0.236 RESID 42 (Q): HA 3.860 3.860 3.998 -0.138 RESID 42 (Q): C 177.196 177.196 177.075 0.121 RESID 42 (Q): CA 59.220 59.220 58.786 0.434 RESID 42 (Q): CB 28.400 28.400 28.625 -0.225 RESID 42 (Q): H 8.719 8.719 8.717 0.002 RESID 43 (L): N 118.960 118.960 119.150 -0.190 RESID 43 (L): HA 3.685 3.685 3.854 -0.169 RESID 43 (L): C 178.066 178.066 178.614 -0.548 RESID 43 (L): CA 57.360 57.360 56.258 1.101 RESID 43 (L): CB 40.390 40.390 41.373 -0.983 RESID 43 (L): H 8.206 8.206 8.388 -0.182 RESID 44 (A): N 121.666 121.666 123.253 -1.587 RESID 44 (A): HA 3.879 3.879 4.028 -0.149 RESID 44 (A): C 178.327 178.327 179.564 -1.237 RESID 44 (A): CA 54.710 54.710 54.978 -0.268 RESID 44 (A): CB 18.580 18.580 18.119 0.461 RESID 44 (A): H 7.402 7.402 7.702 -0.300 RESID 45 (V): N 118.589 118.589 120.009 -1.420 RESID 45 (V): HA 3.660 3.660 3.694 -0.034 RESID 45 (V): C 179.893 179.893 178.069 1.824 RESID 45 (V): CA 66.400 66.400 66.611 -0.211 RESID 45 (V): CB 32.131 32.131 30.921 1.210 RESID 45 (V): H 8.449 8.449 8.530 -0.081 RESID 46 (A): N 121.006 121.006 122.751 -1.745 RESID 46 (A): HA 4.130 4.130 3.930 0.200 RESID 46 (A): C 179.110 179.110 179.181 -0.071 RESID 46 (A): CA 54.970 54.970 55.215 -0.245 RESID 46 (A): CB 19.110 19.110 17.587 1.523 RESID 46 (A): H 7.654 7.654 8.001 -0.347 RESID 47 (Y): N 119.140 119.140 119.772 -0.632 RESID 47 (Y): HA 3.750 3.750 3.974 -0.224 RESID 47 (Y): C 179.328 179.328 177.306 2.022 RESID 47 (Y): CA 61.880 61.880 61.606 0.274 RESID 47 (Y): CB 38.500 38.500 38.154 0.346 RESID 47 (Y): H 8.077 8.077 8.049 0.028 RESID 48 (H): N 116.422 116.422 119.718 -3.296 RESID 48 (H): HA 4.100 4.100 4.047 0.053 RESID 48 (H): C 178.023 178.023 177.390 0.633 RESID 48 (H): CA 60.020 60.020 59.910 0.110 RESID 48 (H): CB 28.940 28.940 30.538 -1.598 RESID 48 (H): H 8.326 8.326 8.629 -0.303 RESID 49 (L): N 120.974 120.974 119.776 1.198 RESID 49 (L): HA 4.155 4.155 4.014 0.141 RESID 49 (L): C 177.417 177.417 179.332 -1.915 RESID 49 (L): CA 57.890 57.890 58.059 -0.169 RESID 49 (L): CB 41.960 41.960 41.710 0.250 RESID 49 (L): H 8.237 8.237 8.395 -0.158 RESID 50 (I): N 119.715 119.715 119.882 -0.167 RESID 50 (I): HA 3.620 3.620 3.698 -0.078 RESID 50 (I): C 179.502 179.502 177.872 1.630 RESID 50 (I): CA 65.060 65.060 65.566 -0.506 RESID 50 (I): CB 37.970 37.970 38.084 -0.113 RESID 50 (I): H 7.543 7.543 8.466 -0.923 RESID 51 (I): N 117.995 117.995 121.723 -3.728 RESID 51 (I): HA 3.540 3.540 3.421 0.119 RESID 51 (I): C 179.197 179.197 177.325 1.872 RESID 51 (I): CA 63.740 63.740 65.834 -2.094 RESID 51 (I): CB 36.650 36.650 37.389 -0.739 RESID 51 (I): H 7.475 7.475 8.212 -0.737 RESID 52 (D): N 121.642 121.642 119.781 1.861 RESID 52 (D): HA 4.440 4.440 4.132 0.308 RESID 52 (D): C 179.197 179.197 178.361 0.836 RESID 52 (D): CA 57.100 57.100 57.735 -0.635 RESID 52 (D): CB 40.300 40.300 40.631 -0.331 RESID 52 (D): H 8.559 8.559 8.147 0.412 RESID 53 (N): N 117.131 117.131 118.011 -0.880 RESID 53 (N): HA 4.610 4.610 4.351 0.259 RESID 53 (N): C 178.545 178.545 177.832 0.713 RESID 53 (N): CA 54.700 54.700 56.023 -1.323 RESID 53 (N): CB 38.700 38.700 38.880 -0.180 RESID 53 (N): H 8.106 8.106 7.999 0.107 RESID 54 (R): N 119.929 119.929 119.973 -0.044 RESID 54 (R): HA 4.120 4.120 4.066 0.054 RESID 54 (R): C 176.892 176.892 178.263 -1.371 RESID 54 (R): CA 58.160 58.160 59.002 -0.842 RESID 54 (R): CB 30.270 30.270 30.394 -0.124 RESID 54 (R): H 7.797 7.797 8.109 -0.312 RESID 55 (R): N 119.227 119.227 117.362 1.865 RESID 55 (R): HA 4.174 4.174 4.341 -0.167 RESID 55 (R): C 175.108 175.108 177.673 -2.565 RESID 55 (R): CA 61.880 61.880 57.762 4.118 RESID 55 (R): CB 32.660 32.660 31.667 0.993 RESID 55 (R): H 7.857 7.857 8.189 -0.332 RESID 56 (I): N 116.676 116.676 117.241 -0.565 RESID 56 (I): HA 4.010 4.010 4.187 -0.177 RESID 56 (I): C 176.065 176.065 175.133 0.932 RESID 56 (I): CA 62.140 62.140 61.648 0.492 RESID 56 (I): CB 38.240 38.240 39.475 -1.235 RESID 56 (I): H 8.317 8.317 7.857 0.460 RESID 57 (M): N 122.058 122.058 113.694 8.364 RESID 57 (M): HA 4.420 4.420 4.125 0.295 RESID 57 (M): C 177.283 177.283 176.443 0.840 RESID 57 (M): CA 56.030 56.030 56.242 -0.212 RESID 57 (M): CB 32.515 32.515 29.618 2.897 RESID 57 (M): H 8.177 8.177 7.899 0.278 RESID 58 (N): N 118.892 118.892 115.486 3.406 RESID 58 (N): HA 4.690 4.690 4.621 0.069 RESID 58 (N): C 176.500 176.500 174.397 2.103 RESID 58 (N): CA 53.653 53.653 55.560 -1.907 RESID 58 (N): CB 38.770 38.770 38.274 0.496 RESID 58 (N): H 8.238 8.238 8.367 -0.129 RESID 59 (Q): N 120.456 120.456 117.482 2.974 RESID 59 (Q): HA 4.310 4.310 4.515 -0.205 RESID 59 (Q): C 175.326 175.326 174.528 0.798 RESID 59 (Q): CA 56.030 56.030 55.622 0.408 RESID 59 (Q): CB 28.800 28.800 30.585 -1.785 RESID 59 (Q): H 8.196 8.196 7.599 0.597 RESID 60 (A): N 125.116 125.116 124.920 0.196 RESID 60 (A): HA 4.382 4.382 4.295 0.087 RESID 60 (A): CA 52.300 52.300 53.448 -1.148 RESID 60 (A): CB 19.110 19.110 19.398 -0.288 RESID 60 (A): H 8.293 8.293 8.565 -0.272 RESID 61 (S): N 115.686 115.686 112.239 3.447 RESID 61 (S): HA 4.470 4.470 4.623 -0.153 RESID 61 (S): C 175.674 175.674 173.152 2.522 RESID 61 (S): CA 58.160 58.160 57.522 0.638 RESID 61 (S): CB 63.740 63.740 63.666 0.074 RESID 61 (S): H 8.290 8.290 8.110 0.180 N HA C CA CB H RESID 3 (H): 0.611 0.004 1.613 -0.422 0.444 0.064 RESID 4 (M): 3.691 -0.571 0.717 0.587 -2.125 0.332 RESID 5 (S): -1.458 -0.749 5.544 -0.231 -0.705 -0.472 RESID 6 (Y): 2.715 -0.414 0.528 0.244 -1.112 0.261 RESID 7 (D): 0.865 -0.268 -1.554 1.008 -0.857 -0.409 RESID 8 (A): -2.983 0.086 -2.480 -1.465 -0.070 -0.551 RESID 9 (N): 1.125 0.165 2.236 -0.897 -0.493 -0.015 RESID 10 (V): -1.479 0.101 0.359 -1.842 0.611 -0.304 RESID 11 (I): -0.570 -0.470 1.763 -0.826 -4.631 -0.150 RESID 12 (D): 3.081 -0.212 -1.276 0.163 0.415 -0.018 RESID 13 (D): 1.062 -0.032 -2.648 0.066 -0.045 -0.246 RESID 14 (E): 0.576 -0.081 0.015 0.337 -0.667 -0.501 RESID 15 (A): 1.296 0.120 0.098 -0.096 0.525 0.711 RESID 16 (V): -1.161 0.037 1.637 0.925 0.114 -0.508 RESID 17 (K): -0.894 0.091 -0.395 -0.235 -0.165 -0.094 RESID 18 (E): 0.765 0.023 -0.118 0.583 0.234 -0.254 RESID 19 (V): 0.731 -0.104 1.196 0.842 0.181 -0.350 RESID 20 (C): -2.557 0.262 1.641 0.508 -0.489 0.009 RESID 21 (E): -1.253 0.019 -0.486 0.893 -0.064 0.055 RESID 22 (K): 1.109 -0.174 0.839 0.053 0.083 -0.205 RESID 23 (F): -3.390 -0.129 3.357 0.223 -1.763 0.249 RESID 24 (E): 4.322 -0.011 1.803 -0.583 -0.347 -0.305 RESID 25 (C): -3.308 0.503 -0.267 -2.479 0.942 0.301 RESID 26 (T): -5.258 0.415 -2.525 -2.035 2.263 0.096 RESID 27 (E): -1.986 -0.382 -1.905 -0.639 -0.133 0.215 RESID 28 (S): -0.568 -0.114 2.244 0.424 -0.133 -0.120 RESID 29 (E): -0.779 -0.238 -2.039 1.176 -0.218 -0.063 RESID 30 (V): -1.114 -0.150 0.996 0.091 -0.738 -0.911 RESID 31 (M): 0.207 -0.068 0.287 -1.669 -2.081 -0.227 RESID 32 (N): -2.195 -0.015 -1.503 -0.870 -0.832 0.465 RESID 33 (S): 1.373 -0.050 2.488 1.547 -0.426 0.142 RESID 34 (L): 1.578 -0.169 -0.830 0.839 -1.054 0.776 RESID 35 (Y): -4.461 0.105 1.379 -1.925 -1.287 -0.342 RESID 36 (S): 1.024 -0.049 1.696 0.680 0.280 -0.693 RESID 37 (G): 0.523 ----- 2.185 0.984 ----- 0.283 RESID 38 (D): -1.304 0.016 -2.837 0.008 -0.992 0.163 RESID 39 (P): ----- -0.066 ----- -0.037 -0.124 ----- RESID 40 (Q): -1.565 0.044 1.000 -1.146 -0.308 0.126 RESID 41 (D): 2.025 -0.187 -2.022 1.046 -0.370 -0.188 RESID 42 (Q): -0.236 -0.138 0.121 0.434 -0.225 0.002 RESID 43 (L): -0.190 -0.169 -0.548 1.101 -0.983 -0.182 RESID 44 (A): -1.587 -0.149 -1.237 -0.268 0.461 -0.300 RESID 45 (V): -1.420 -0.034 1.824 -0.211 1.210 -0.081 RESID 46 (A): -1.745 0.200 -0.071 -0.245 1.523 -0.347 RESID 47 (Y): -0.632 -0.224 2.022 0.274 0.346 0.028 RESID 48 (H): -3.296 0.053 0.633 0.110 -1.598 -0.303 RESID 49 (L): 1.198 0.141 -1.915 -0.169 0.250 -0.158 RESID 50 (I): -0.167 -0.078 1.630 -0.506 -0.113 -0.923 RESID 51 (I): -3.728 0.119 1.872 -2.094 -0.739 -0.737 RESID 52 (D): 1.861 0.308 0.836 -0.635 -0.331 0.412 RESID 53 (N): -0.880 0.259 0.713 -1.323 -0.180 0.107 RESID 54 (R): -0.044 0.054 -1.371 -0.842 -0.124 -0.312 RESID 55 (R): 1.865 -0.167 -2.565 4.118 0.993 -0.332 RESID 56 (I): -0.565 -0.177 0.932 0.492 -1.235 0.460 RESID 57 (M): 8.364 0.295 0.840 -0.212 2.897 0.278 RESID 58 (N): 3.406 0.069 2.103 -1.907 0.496 -0.129 RESID 59 (Q): 2.974 -0.205 0.798 0.408 -1.785 0.597 RESID 60 (A): 0.196 0.087 ----- -1.148 -0.288 -0.272 RESID 61 (S): 3.447 -0.153 2.522 0.638 0.074 0.180 DATA CS_STAT_INFO N RMS: 2.350 ppm Count: 58 Average Difference: 0.014 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 61 Average Difference: 0.035 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.759 ppm Count: 57 Average Difference: -0.384 +/- 1.732 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 60 Average Difference: 0.111 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 59 Average Difference: 0.266 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 58 Average Difference: 0.081 +/- 0.366 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.332 0.098 RESID 2 (P): CA 62.947 62.947 62.845 0.102 RESID 2 (P): CB 32.130 32.130 32.285 -0.155 RESID 3 (H): N 119.985 119.985 119.751 0.234 RESID 3 (H): HA 4.606 4.606 4.583 0.023 RESID 3 (H): C 176.587 176.587 175.731 0.856 RESID 3 (H): CA 56.185 56.185 55.804 0.381 RESID 3 (H): CB 30.471 30.471 30.294 0.177 RESID 3 (H): H 8.526 8.526 8.223 0.303 RESID 4 (M): N 122.338 122.338 121.062 1.276 RESID 4 (M): HA 4.448 4.448 4.605 -0.157 RESID 4 (M): C 175.108 175.108 177.801 -2.693 RESID 4 (M): CA 55.562 55.562 54.882 0.680 RESID 4 (M): CB 33.141 33.141 33.179 -0.038 RESID 4 (M): H 8.337 8.337 8.547 -0.210 RESID 5 (S): N 116.990 116.990 118.289 -1.299 RESID 5 (S): HA 4.400 4.400 4.593 -0.193 RESID 5 (S): C 177.979 177.979 175.258 2.721 RESID 5 (S): CA 58.039 58.039 57.760 0.279 RESID 5 (S): CB 63.797 63.797 62.415 1.382 RESID 5 (S): H 8.330 8.330 8.668 -0.338 RESID 6 (Y): N 122.027 122.027 124.187 -2.160 RESID 6 (Y): HA 4.510 4.510 4.063 0.447 RESID 6 (Y): C 174.060 174.060 176.137 -2.077 RESID 6 (Y): CA 57.800 57.800 61.470 -3.670 RESID 6 (Y): CB 38.685 38.685 38.588 0.097 RESID 6 (Y): H 8.201 8.201 7.768 0.433 RESID 7 (D): N 122.439 122.439 117.624 4.815 RESID 7 (D): HA 4.549 4.549 4.177 0.372 RESID 7 (D): C 175.150 175.150 176.729 -1.579 RESID 7 (D): CA 53.640 53.640 56.431 -2.791 RESID 7 (D): CB 41.300 41.300 40.075 1.225 RESID 7 (D): H 8.119 8.119 8.598 -0.479 RESID 8 (A): N 124.655 124.655 121.122 3.533 RESID 8 (A): HA 4.230 4.230 4.207 0.023 RESID 8 (A): C 175.935 175.935 178.386 -2.451 RESID 8 (A): CA 52.893 52.893 53.508 -0.615 RESID 8 (A): CB 18.850 18.850 20.095 -1.245 RESID 8 (A): H 8.235 8.235 7.512 0.723 RESID 9 (N): N 116.133 116.133 115.775 0.358 RESID 9 (N): HA 4.690 4.690 4.608 0.082 RESID 9 (N): C 177.718 177.718 175.946 1.772 RESID 9 (N): CA 53.800 53.800 54.701 -0.901 RESID 9 (N): CB 38.770 38.770 39.613 -0.843 RESID 9 (N): H 8.417 8.417 7.631 0.786 RESID 10 (V): N 119.557 119.557 121.337 -1.780 RESID 10 (V): HA 4.177 4.177 3.686 0.491 RESID 10 (V): C 174.930 174.930 174.812 0.118 RESID 10 (V): CA 61.880 61.880 63.178 -1.298 RESID 10 (V): CB 32.660 32.660 32.186 0.474 RESID 10 (V): H 7.859 7.859 7.591 0.268 RESID 11 (I): N 126.561 126.561 127.057 -0.496 RESID 11 (I): HA 4.040 4.040 4.471 -0.431 RESID 11 (I): C 175.935 175.935 174.522 1.413 RESID 11 (I): CA 59.500 59.500 59.566 -0.065 RESID 11 (I): CB 37.700 37.700 41.607 -3.907 RESID 11 (I): H 8.283 8.283 7.869 0.414 RESID 12 (D): N 128.161 128.161 127.886 0.275 RESID 12 (D): HA 4.730 4.730 4.950 -0.220 RESID 12 (D): C 174.891 174.891 176.781 -1.890 RESID 12 (D): CA 53.427 53.427 54.485 -1.058 RESID 12 (D): CB 42.220 42.220 41.270 0.950 RESID 12 (D): H 8.477 8.477 8.515 -0.038 RESID 13 (D): N 127.435 127.435 123.865 3.570 RESID 13 (D): HA 4.316 4.316 4.300 0.016 RESID 13 (D): C 175.369 175.369 177.522 -2.153 RESID 13 (D): CA 57.600 57.600 57.566 0.033 RESID 13 (D): CB 41.160 41.160 40.811 0.349 RESID 13 (D): H 8.698 8.698 8.800 -0.102 RESID 14 (E): N 119.796 119.796 120.550 -0.754 RESID 14 (E): HA 4.035 4.035 4.082 -0.047 RESID 14 (E): C 178.588 178.588 178.010 0.578 RESID 14 (E): CA 59.500 59.500 59.262 0.238 RESID 14 (E): CB 28.900 28.900 29.130 -0.230 RESID 14 (E): H 8.205 8.205 8.767 -0.562 RESID 15 (A): N 124.156 124.156 122.932 1.224 RESID 15 (A): HA 4.176 4.176 4.045 0.131 RESID 15 (A): C 179.502 179.502 179.350 0.152 RESID 15 (A): CA 55.000 55.000 54.787 0.213 RESID 15 (A): CB 18.900 18.900 18.164 0.736 RESID 15 (A): H 8.473 8.473 7.834 0.639 RESID 16 (V): N 117.585 117.585 119.188 -1.603 RESID 16 (V): HA 3.534 3.534 3.613 -0.079 RESID 16 (V): C 179.545 179.545 178.163 1.382 RESID 16 (V): CA 68.000 68.000 67.246 0.754 RESID 16 (V): CB 31.600 31.600 31.023 0.577 RESID 16 (V): H 8.181 8.181 8.612 -0.431 RESID 17 (K): N 119.377 119.377 119.362 0.015 RESID 17 (K): HA 3.956 3.956 3.950 0.006 RESID 17 (K): C 178.197 178.197 178.773 -0.576 RESID 17 (K): CA 60.020 60.020 59.587 0.433 RESID 17 (K): CB 32.130 32.130 32.348 -0.218 RESID 17 (K): H 8.001 8.001 8.102 -0.101 RESID 18 (E): N 120.395 120.395 119.452 0.943 RESID 18 (E): HA 4.140 4.140 4.108 0.032 RESID 18 (E): C 178.849 178.849 178.889 -0.040 RESID 18 (E): CA 59.800 59.800 59.263 0.537 RESID 18 (E): CB 29.493 29.493 29.785 -0.292 RESID 18 (E): H 7.943 7.943 7.923 0.020 RESID 19 (V): N 121.088 121.088 118.940 2.148 RESID 19 (V): HA 3.650 3.650 3.755 -0.105 RESID 19 (V): C 179.415 179.415 178.102 1.313 RESID 19 (V): CA 67.980 67.980 66.389 1.591 RESID 19 (V): CB 31.600 31.600 31.522 0.078 RESID 19 (V): H 8.335 8.335 8.845 -0.510 RESID 20 (C): N 117.290 117.290 118.194 -0.904 RESID 20 (C): HA 4.680 4.680 4.593 0.087 RESID 20 (C): C 178.110 178.110 176.637 1.473 RESID 20 (C): CA 63.200 63.200 62.198 1.002 RESID 20 (C): CB 26.800 26.800 26.095 0.705 RESID 20 (C): H 8.434 8.434 7.806 0.628 RESID 21 (E): N 118.195 118.195 120.103 -1.908 RESID 21 (E): HA 4.139 4.139 4.247 -0.108 RESID 21 (E): C 178.153 178.153 178.114 0.039 RESID 21 (E): CA 59.750 59.750 58.577 1.173 RESID 21 (E): CB 29.500 29.500 30.073 -0.573 RESID 21 (E): H 7.972 7.972 7.722 0.250 RESID 22 (K): N 119.095 119.095 118.881 0.214 RESID 22 (K): HA 4.005 4.005 4.183 -0.178 RESID 22 (K): C 179.371 179.371 177.948 1.423 RESID 22 (K): CA 58.700 58.700 58.492 0.208 RESID 22 (K): CB 32.920 32.920 32.765 0.155 RESID 22 (K): H 8.071 8.071 8.297 -0.226 RESID 23 (F): N 114.252 114.252 117.737 -3.485 RESID 23 (F): HA 4.430 4.430 4.625 -0.195 RESID 23 (F): C 178.197 178.197 175.123 3.074 RESID 23 (F): CA 58.430 58.430 58.469 -0.039 RESID 23 (F): CB 38.770 38.770 40.550 -1.780 RESID 23 (F): H 8.491 8.491 7.824 0.666 RESID 24 (E): N 119.819 119.819 114.889 4.930 RESID 24 (E): HA 4.070 4.070 4.130 -0.060 RESID 24 (E): C 177.457 177.457 175.767 1.690 RESID 24 (E): CA 56.830 56.830 57.498 -0.668 RESID 24 (E): CB 26.800 26.800 27.379 -0.579 RESID 24 (E): H 7.867 7.867 8.343 -0.476 RESID 25 (C): N 114.633 114.633 118.086 -3.453 RESID 25 (C): HA 5.387 5.387 4.790 0.597 RESID 25 (C): C 174.760 174.760 174.796 -0.036 RESID 25 (C): CA 54.761 54.761 57.951 -3.190 RESID 25 (C): CB 31.600 31.600 30.776 0.824 RESID 25 (C): H 8.156 8.156 7.762 0.394 RESID 26 (T): N 109.312 109.312 116.439 -7.127 RESID 26 (T): HA 4.770 4.770 4.379 0.391 RESID 26 (T): C 173.499 173.499 176.028 -2.529 RESID 26 (T): CA 60.723 60.723 62.088 -1.365 RESID 26 (T): CB 72.000 72.000 69.971 2.029 RESID 26 (T): H 8.460 8.460 9.098 -0.638 RESID 27 (E): N 122.233 122.233 125.188 -2.955 RESID 27 (E): HA 3.510 3.510 3.950 -0.440 RESID 27 (E): C 176.544 176.544 177.975 -1.431 RESID 27 (E): CA 60.550 60.550 60.234 0.316 RESID 27 (E): CB 28.950 28.950 28.485 0.465 RESID 27 (E): H 9.327 9.327 8.708 0.619 RESID 28 (S): N 112.925 112.925 117.126 -4.201 RESID 28 (S): HA 4.062 4.062 4.171 -0.109 RESID 28 (S): C 178.545 178.545 176.767 1.778 RESID 28 (S): CA 61.350 61.350 62.201 -0.851 RESID 28 (S): CB 62.400 62.400 62.658 -0.258 RESID 28 (S): H 8.320 8.320 8.471 -0.151 RESID 29 (E): N 121.736 121.736 122.400 -0.664 RESID 29 (E): HA 3.990 3.990 4.092 -0.102 RESID 29 (E): C 176.674 176.674 178.759 -2.085 RESID 29 (E): CA 59.750 59.750 59.171 0.579 RESID 29 (E): CB 29.470 29.470 29.771 -0.301 RESID 29 (E): H 7.512 7.512 7.494 0.018 RESID 30 (V): N 119.480 119.480 120.324 -0.844 RESID 30 (V): HA 3.377 3.377 3.526 -0.149 RESID 30 (V): C 179.241 179.241 177.979 1.262 RESID 30 (V): CA 66.660 66.660 66.608 0.053 RESID 30 (V): CB 31.070 31.070 31.864 -0.794 RESID 30 (V): H 7.492 7.492 8.245 -0.753 RESID 31 (M): N 117.220 117.220 117.356 -0.136 RESID 31 (M): HA 3.870 3.870 3.906 -0.036 RESID 31 (M): C 177.936 177.936 178.088 -0.152 RESID 31 (M): CA 57.630 57.630 58.972 -1.342 RESID 31 (M): CB 30.270 30.270 32.175 -1.905 RESID 31 (M): H 8.302 8.302 8.492 -0.190 RESID 32 (N): N 116.672 116.672 118.761 -2.089 RESID 32 (N): HA 4.390 4.390 4.393 -0.003 RESID 32 (N): C 176.065 176.065 177.544 -1.479 RESID 32 (N): CA 56.030 56.030 56.760 -0.730 RESID 32 (N): CB 37.710 37.710 38.356 -0.646 RESID 32 (N): H 8.313 8.313 7.852 0.461 RESID 33 (S): N 117.471 117.471 115.953 1.518 RESID 33 (S): HA 4.150 4.150 4.161 -0.011 RESID 33 (S): C 178.806 178.806 176.262 2.544 RESID 33 (S): CA 62.950 62.950 61.590 1.360 RESID 33 (S): CB 62.600 62.600 63.130 -0.530 RESID 33 (S): H 7.851 7.851 7.696 0.155 RESID 34 (L): N 122.839 122.839 121.085 1.754 RESID 34 (L): HA 3.879 3.879 4.100 -0.221 RESID 34 (L): C 177.892 177.892 178.687 -0.795 RESID 34 (L): CA 57.630 57.630 56.788 0.843 RESID 34 (L): CB 40.800 40.800 41.797 -0.997 RESID 34 (L): H 8.128 8.128 7.249 0.879 RESID 35 (Y): N 116.666 116.666 120.363 -3.697 RESID 35 (Y): HA 4.610 4.610 4.341 0.269 RESID 35 (Y): C 179.067 179.067 177.140 1.927 RESID 35 (Y): CA 57.890 57.890 60.434 -2.544 RESID 35 (Y): CB 37.710 37.710 39.161 -1.451 RESID 35 (Y): H 7.924 7.924 8.375 -0.451 RESID 36 (S): N 114.801 114.801 115.159 -0.358 RESID 36 (S): HA 4.080 4.080 4.281 -0.201 RESID 36 (S): C 177.283 177.283 174.881 2.402 RESID 36 (S): CA 60.519 60.519 60.346 0.173 RESID 36 (S): CB 64.240 64.240 63.834 0.406 RESID 36 (S): H 7.715 7.715 8.495 -0.780 RESID 37 (G): N 109.803 109.803 108.127 1.676 RESID 37 (G): C 175.978 175.978 173.698 2.280 RESID 37 (G): CA 45.678 45.678 44.935 0.743 RESID 37 (G): H 8.017 8.017 7.693 0.324 RESID 38 (D): N 120.613 120.613 121.891 -1.278 RESID 38 (D): HA 5.025 5.025 5.054 -0.029 RESID 38 (D): C 173.368 173.368 175.769 -2.401 RESID 38 (D): CA 50.720 50.720 50.752 -0.032 RESID 38 (D): CB 41.420 41.420 41.775 -0.355 RESID 38 (D): H 8.006 8.006 7.940 0.066 RESID 39 (P): HA 4.340 4.340 4.481 -0.141 RESID 39 (P): CA 63.750 63.750 63.802 -0.052 RESID 39 (P): CB 32.130 32.130 32.404 -0.274 RESID 40 (Q): N 115.056 115.056 116.656 -1.600 RESID 40 (Q): HA 4.280 4.280 4.235 0.045 RESID 40 (Q): C 177.066 177.066 176.038 1.028 RESID 40 (Q): CA 54.710 54.710 55.858 -1.148 RESID 40 (Q): CB 28.680 28.680 28.927 -0.247 RESID 40 (Q): H 8.237 8.237 8.148 0.089 RESID 41 (D): N 122.839 122.839 120.338 2.501 RESID 41 (D): HA 4.313 4.313 4.518 -0.205 RESID 41 (D): C 175.804 175.804 177.239 -1.435 RESID 41 (D): CA 55.240 55.240 54.559 0.681 RESID 41 (D): CB 42.220 42.220 42.391 -0.171 RESID 41 (D): H 7.211 7.211 7.443 -0.232 RESID 42 (Q): N 124.547 124.547 125.059 -0.512 RESID 42 (Q): HA 3.860 3.860 4.014 -0.154 RESID 42 (Q): C 177.196 177.196 177.451 -0.255 RESID 42 (Q): CA 59.220 59.220 59.182 0.038 RESID 42 (Q): CB 28.400 28.400 28.812 -0.412 RESID 42 (Q): H 8.719 8.719 8.885 -0.166 RESID 43 (L): N 118.960 118.960 118.336 0.624 RESID 43 (L): HA 3.685 3.685 3.955 -0.270 RESID 43 (L): C 178.066 178.066 178.359 -0.293 RESID 43 (L): CA 57.360 57.360 56.508 0.852 RESID 43 (L): CB 40.390 40.390 41.597 -1.207 RESID 43 (L): H 8.206 8.206 8.106 0.100 RESID 44 (A): N 121.666 121.666 123.398 -1.732 RESID 44 (A): HA 3.879 3.879 4.071 -0.192 RESID 44 (A): C 178.327 178.327 179.566 -1.239 RESID 44 (A): CA 54.710 54.710 54.981 -0.271 RESID 44 (A): CB 18.580 18.580 18.227 0.353 RESID 44 (A): H 7.402 7.402 7.583 -0.181 RESID 45 (V): N 118.589 118.589 120.289 -1.700 RESID 45 (V): HA 3.660 3.660 3.589 0.071 RESID 45 (V): C 179.893 179.893 177.805 2.088 RESID 45 (V): CA 66.400 66.400 66.969 -0.569 RESID 45 (V): CB 32.131 32.131 31.250 0.881 RESID 45 (V): H 8.449 8.449 8.486 -0.037 RESID 46 (A): N 121.006 121.006 122.950 -1.944 RESID 46 (A): HA 4.130 4.130 3.668 0.462 RESID 46 (A): C 179.110 179.110 178.845 0.265 RESID 46 (A): CA 54.970 54.970 55.224 -0.254 RESID 46 (A): CB 19.110 19.110 17.545 1.565 RESID 46 (A): H 7.654 7.654 8.077 -0.423 RESID 47 (Y): N 119.140 119.140 119.857 -0.717 RESID 47 (Y): HA 3.750 3.750 3.976 -0.226 RESID 47 (Y): C 179.328 179.328 177.417 1.911 RESID 47 (Y): CA 61.880 61.880 61.764 0.116 RESID 47 (Y): CB 38.500 38.500 38.361 0.139 RESID 47 (Y): H 8.077 8.077 8.127 -0.050 RESID 48 (H): N 116.422 116.422 118.961 -2.539 RESID 48 (H): HA 4.100 4.100 4.066 0.034 RESID 48 (H): C 178.023 178.023 177.655 0.368 RESID 48 (H): CA 60.020 60.020 59.903 0.117 RESID 48 (H): CB 28.940 28.940 30.060 -1.120 RESID 48 (H): H 8.326 8.326 8.430 -0.104 RESID 49 (L): N 120.974 120.974 120.709 0.265 RESID 49 (L): HA 4.155 4.155 4.276 -0.121 RESID 49 (L): C 177.417 177.417 179.665 -2.248 RESID 49 (L): CA 57.890 57.890 58.132 -0.242 RESID 49 (L): CB 41.960 41.960 41.552 0.408 RESID 49 (L): H 8.237 8.237 8.552 -0.315 RESID 50 (I): N 119.715 119.715 119.661 0.054 RESID 50 (I): HA 3.620 3.620 3.617 0.003 RESID 50 (I): C 179.502 179.502 178.227 1.275 RESID 50 (I): CA 65.060 65.060 65.780 -0.720 RESID 50 (I): CB 37.970 37.970 37.824 0.146 RESID 50 (I): H 7.543 7.543 8.378 -0.835 RESID 51 (I): N 117.995 117.995 121.913 -3.918 RESID 51 (I): HA 3.540 3.540 3.375 0.165 RESID 51 (I): C 179.197 179.197 177.397 1.800 RESID 51 (I): CA 63.740 63.740 65.837 -2.097 RESID 51 (I): CB 36.650 36.650 37.213 -0.563 RESID 51 (I): H 7.475 7.475 8.028 -0.553 RESID 52 (D): N 121.642 121.642 120.449 1.193 RESID 52 (D): HA 4.440 4.440 4.265 0.175 RESID 52 (D): C 179.197 179.197 178.865 0.332 RESID 52 (D): CA 57.100 57.100 58.099 -1.000 RESID 52 (D): CB 40.300 40.300 40.055 0.245 RESID 52 (D): H 8.559 8.559 8.372 0.187 RESID 53 (N): N 117.131 117.131 118.956 -1.825 RESID 53 (N): HA 4.610 4.610 4.553 0.057 RESID 53 (N): C 178.545 178.545 177.707 0.838 RESID 53 (N): CA 54.700 54.700 56.129 -1.429 RESID 53 (N): CB 38.700 38.700 38.763 -0.063 RESID 53 (N): H 8.106 8.106 8.476 -0.370 RESID 54 (R): N 119.929 119.929 119.775 0.154 RESID 54 (R): HA 4.120 4.120 4.005 0.115 RESID 54 (R): C 176.892 176.892 178.167 -1.275 RESID 54 (R): CA 58.160 58.160 58.724 -0.564 RESID 54 (R): CB 30.270 30.270 30.212 0.058 RESID 54 (R): H 7.797 7.797 8.094 -0.297 RESID 55 (R): N 119.227 119.227 118.154 1.073 RESID 55 (R): HA 4.174 4.174 4.195 -0.021 RESID 55 (R): C 175.108 175.108 178.077 -2.969 RESID 55 (R): CA 61.880 61.880 58.436 3.444 RESID 55 (R): CB 32.660 32.660 30.452 2.208 RESID 55 (R): H 7.857 7.857 8.124 -0.267 RESID 56 (I): N 116.676 116.676 117.663 -0.987 RESID 56 (I): HA 4.010 4.010 4.001 0.009 RESID 56 (I): C 176.065 176.065 176.581 -0.516 RESID 56 (I): CA 62.140 62.140 63.597 -1.457 RESID 56 (I): CB 38.240 38.240 39.344 -1.104 RESID 56 (I): H 8.317 8.317 8.412 -0.095 RESID 57 (M): N 122.058 122.058 115.216 6.842 RESID 57 (M): HA 4.420 4.420 4.505 -0.085 RESID 57 (M): C 177.283 177.283 174.693 2.590 RESID 57 (M): CA 56.030 56.030 55.000 1.030 RESID 57 (M): CB 32.515 32.515 35.118 -2.603 RESID 57 (M): H 8.177 8.177 7.653 0.524 RESID 58 (N): N 118.892 118.892 120.231 -1.339 RESID 58 (N): HA 4.690 4.690 4.494 0.196 RESID 58 (N): C 176.500 176.500 173.998 2.502 RESID 58 (N): CA 53.653 53.653 54.370 -0.717 RESID 58 (N): CB 38.770 38.770 39.016 -0.246 RESID 58 (N): H 8.238 8.238 8.753 -0.515 RESID 59 (Q): N 120.456 120.456 112.935 7.521 RESID 59 (Q): HA 4.310 4.310 4.492 -0.182 RESID 59 (Q): C 175.326 175.326 174.312 1.014 RESID 59 (Q): CA 56.030 56.030 55.105 0.925 RESID 59 (Q): CB 28.800 28.800 30.646 -1.846 RESID 59 (Q): H 8.196 8.196 7.277 0.919 RESID 60 (A): N 125.116 125.116 123.167 1.949 RESID 60 (A): HA 4.382 4.382 4.361 0.021 RESID 60 (A): CA 52.300 52.300 53.137 -0.837 RESID 60 (A): CB 19.110 19.110 19.138 -0.028 RESID 60 (A): H 8.293 8.293 8.508 -0.215 RESID 61 (S): N 115.686 115.686 111.501 4.185 RESID 61 (S): HA 4.470 4.470 4.479 -0.009 RESID 61 (S): C 175.674 175.674 173.306 2.368 RESID 61 (S): CA 58.160 58.160 57.544 0.616 RESID 61 (S): CB 63.740 63.740 63.680 0.060 RESID 61 (S): H 8.290 8.290 7.631 0.659 N HA C CA CB H RESID 3 (H): 0.234 0.023 0.856 0.381 0.177 0.303 RESID 4 (M): 1.276 -0.157 -2.693 0.680 -0.038 -0.210 RESID 5 (S): -1.299 -0.193 2.721 0.279 1.382 -0.338 RESID 6 (Y): -2.160 0.447 -2.077 -3.670 0.097 0.433 RESID 7 (D): 4.815 0.372 -1.579 -2.791 1.225 -0.479 RESID 8 (A): 3.533 0.023 -2.451 -0.615 -1.245 0.723 RESID 9 (N): 0.358 0.082 1.772 -0.901 -0.843 0.786 RESID 10 (V): -1.780 0.491 0.118 -1.298 0.474 0.268 RESID 11 (I): -0.496 -0.431 1.413 -0.065 -3.907 0.414 RESID 12 (D): 0.275 -0.220 -1.890 -1.058 0.950 -0.038 RESID 13 (D): 3.570 0.016 -2.153 0.033 0.349 -0.102 RESID 14 (E): -0.754 -0.047 0.578 0.238 -0.230 -0.562 RESID 15 (A): 1.224 0.131 0.152 0.213 0.736 0.639 RESID 16 (V): -1.603 -0.079 1.382 0.754 0.577 -0.431 RESID 17 (K): 0.015 0.006 -0.576 0.433 -0.218 -0.101 RESID 18 (E): 0.943 0.032 -0.040 0.537 -0.292 0.020 RESID 19 (V): 2.148 -0.105 1.313 1.591 0.078 -0.510 RESID 20 (C): -0.904 0.087 1.473 1.002 0.705 0.628 RESID 21 (E): -1.908 -0.108 0.039 1.173 -0.573 0.250 RESID 22 (K): 0.214 -0.178 1.423 0.208 0.155 -0.226 RESID 23 (F): -3.485 -0.195 3.074 -0.039 -1.780 0.666 RESID 24 (E): 4.930 -0.060 1.690 -0.668 -0.579 -0.476 RESID 25 (C): -3.453 0.597 -0.036 -3.190 0.824 0.394 RESID 26 (T): -7.127 0.391 -2.529 -1.365 2.029 -0.638 RESID 27 (E): -2.955 -0.440 -1.431 0.316 0.465 0.619 RESID 28 (S): -4.201 -0.109 1.778 -0.851 -0.258 -0.151 RESID 29 (E): -0.664 -0.102 -2.085 0.579 -0.301 0.018 RESID 30 (V): -0.844 -0.149 1.262 0.053 -0.794 -0.753 RESID 31 (M): -0.136 -0.036 -0.152 -1.342 -1.905 -0.190 RESID 32 (N): -2.089 -0.003 -1.479 -0.730 -0.646 0.461 RESID 33 (S): 1.518 -0.011 2.544 1.360 -0.530 0.155 RESID 34 (L): 1.754 -0.221 -0.795 0.843 -0.997 0.879 RESID 35 (Y): -3.697 0.269 1.927 -2.544 -1.451 -0.451 RESID 36 (S): -0.358 -0.201 2.402 0.173 0.406 -0.780 RESID 37 (G): 1.676 ----- 2.280 0.743 ----- 0.324 RESID 38 (D): -1.278 -0.029 -2.401 -0.032 -0.355 0.066 RESID 39 (P): ----- -0.141 ----- -0.052 -0.274 ----- RESID 40 (Q): -1.600 0.045 1.028 -1.148 -0.247 0.089 RESID 41 (D): 2.501 -0.205 -1.435 0.681 -0.171 -0.232 RESID 42 (Q): -0.512 -0.154 -0.255 0.038 -0.412 -0.166 RESID 43 (L): 0.624 -0.270 -0.293 0.852 -1.207 0.100 RESID 44 (A): -1.732 -0.192 -1.239 -0.271 0.353 -0.181 RESID 45 (V): -1.700 0.071 2.088 -0.569 0.881 -0.037 RESID 46 (A): -1.944 0.462 0.265 -0.254 1.565 -0.423 RESID 47 (Y): -0.717 -0.226 1.911 0.116 0.139 -0.050 RESID 48 (H): -2.539 0.034 0.368 0.117 -1.120 -0.104 RESID 49 (L): 0.265 -0.121 -2.248 -0.242 0.408 -0.315 RESID 50 (I): 0.054 0.003 1.275 -0.720 0.146 -0.835 RESID 51 (I): -3.918 0.165 1.800 -2.097 -0.563 -0.553 RESID 52 (D): 1.193 0.175 0.332 -1.000 0.245 0.187 RESID 53 (N): -1.825 0.057 0.838 -1.429 -0.063 -0.370 RESID 54 (R): 0.154 0.115 -1.275 -0.564 0.058 -0.297 RESID 55 (R): 1.073 -0.021 -2.969 3.444 2.208 -0.267 RESID 56 (I): -0.987 0.009 -0.516 -1.457 -1.104 -0.095 RESID 57 (M): 6.842 -0.085 2.590 1.030 -2.603 0.524 RESID 58 (N): -1.339 0.196 2.502 -0.717 -0.246 -0.515 RESID 59 (Q): 7.521 -0.182 1.014 0.925 -1.846 0.919 RESID 60 (A): 1.949 0.021 ----- -0.837 -0.028 -0.215 RESID 61 (S): 4.185 -0.009 2.368 0.616 0.060 0.659 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 58 Average Difference: 0.089 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 61 Average Difference: -0.008 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 1.695 ppm Count: 57 Average Difference: -0.245 +/- 1.692 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 60 Average Difference: 0.217 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 59 Average Difference: 0.174 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 58 Average Difference: 0.010 +/- 0.450 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.430 4.430 4.682 -0.252 RESID 2 (P): CA 62.947 62.947 63.265 -0.318 RESID 2 (P): CB 32.130 32.130 32.714 -0.584 RESID 3 (H): N 119.985 119.985 120.336 -0.351 RESID 3 (H): HA 4.606 4.606 4.581 0.025 RESID 3 (H): C 176.587 176.587 176.307 0.280 RESID 3 (H): CA 56.185 56.185 55.097 1.087 RESID 3 (H): CB 30.471 30.471 30.108 0.363 RESID 3 (H): H 8.526 8.526 8.632 -0.106 RESID 4 (M): N 122.338 122.338 118.660 3.678 RESID 4 (M): HA 4.448 4.448 4.843 -0.395 RESID 4 (M): C 175.108 175.108 176.488 -1.380 RESID 4 (M): CA 55.562 55.562 56.463 -0.901 RESID 4 (M): CB 33.141 33.141 32.820 0.321 RESID 4 (M): H 8.337 8.337 7.949 0.388 RESID 5 (S): N 116.990 116.990 117.084 -0.094 RESID 5 (S): HA 4.400 4.400 4.643 -0.243 RESID 5 (S): C 177.979 177.979 173.793 4.186 RESID 5 (S): CA 58.039 58.039 58.342 -0.303 RESID 5 (S): CB 63.797 63.797 63.347 0.450 RESID 5 (S): H 8.330 8.330 8.459 -0.129 RESID 6 (Y): N 122.027 122.027 120.247 1.780 RESID 6 (Y): HA 4.510 4.510 5.035 -0.525 RESID 6 (Y): C 174.060 174.060 173.539 0.521 RESID 6 (Y): CA 57.800 57.800 57.193 0.607 RESID 6 (Y): CB 38.685 38.685 40.423 -1.738 RESID 6 (Y): H 8.201 8.201 8.002 0.199 RESID 7 (D): N 122.439 122.439 123.107 -0.668 RESID 7 (D): HA 4.549 4.549 4.550 -0.001 RESID 7 (D): C 175.150 175.150 174.053 1.097 RESID 7 (D): CA 53.640 53.640 52.686 0.954 RESID 7 (D): CB 41.300 41.300 42.685 -1.385 RESID 7 (D): H 8.119 8.119 7.390 0.729 RESID 8 (A): N 124.655 124.655 125.411 -0.756 RESID 8 (A): HA 4.230 4.230 4.230 0.000 RESID 8 (A): C 175.935 175.935 177.483 -1.548 RESID 8 (A): CA 52.893 52.893 53.022 -0.128 RESID 8 (A): CB 18.850 18.850 19.670 -0.820 RESID 8 (A): H 8.235 8.235 8.146 0.088 RESID 9 (N): N 116.133 116.133 116.884 -0.751 RESID 9 (N): HA 4.690 4.690 4.426 0.264 RESID 9 (N): C 177.718 177.718 175.725 1.993 RESID 9 (N): CA 53.800 53.800 54.180 -0.380 RESID 9 (N): CB 38.770 38.770 39.441 -0.671 RESID 9 (N): H 8.417 8.417 7.863 0.554 RESID 10 (V): N 119.557 119.557 116.412 3.145 RESID 10 (V): HA 4.177 4.177 3.917 0.260 RESID 10 (V): C 174.930 174.930 174.420 0.510 RESID 10 (V): CA 61.880 61.880 63.989 -2.109 RESID 10 (V): CB 32.660 32.660 32.268 0.392 RESID 10 (V): H 7.859 7.859 8.227 -0.368 RESID 11 (I): N 126.561 126.561 124.361 2.200 RESID 11 (I): HA 4.040 4.040 4.414 -0.374 RESID 11 (I): C 175.935 175.935 174.356 1.579 RESID 11 (I): CA 59.500 59.500 59.790 -0.290 RESID 11 (I): CB 37.700 37.700 41.632 -3.932 RESID 11 (I): H 8.283 8.283 7.918 0.365 RESID 12 (D): N 128.161 128.161 123.243 4.918 RESID 12 (D): HA 4.730 4.730 5.003 -0.273 RESID 12 (D): C 174.891 174.891 176.601 -1.710 RESID 12 (D): CA 53.427 53.427 53.224 0.203 RESID 12 (D): CB 42.220 42.220 41.245 0.975 RESID 12 (D): H 8.477 8.477 8.615 -0.138 RESID 13 (D): N 127.435 127.435 127.153 0.282 RESID 13 (D): HA 4.316 4.316 4.314 0.002 RESID 13 (D): C 175.369 175.369 177.375 -2.006 RESID 13 (D): CA 57.600 57.600 57.246 0.354 RESID 13 (D): CB 41.160 41.160 40.785 0.376 RESID 13 (D): H 8.698 8.698 8.928 -0.230 RESID 14 (E): N 119.796 119.796 120.054 -0.258 RESID 14 (E): HA 4.035 4.035 4.108 -0.073 RESID 14 (E): C 178.588 178.588 178.143 0.445 RESID 14 (E): CA 59.500 59.500 59.123 0.377 RESID 14 (E): CB 28.900 28.900 29.666 -0.766 RESID 14 (E): H 8.205 8.205 8.320 -0.115 RESID 15 (A): N 124.156 124.156 123.158 0.998 RESID 15 (A): HA 4.176 4.176 4.124 0.052 RESID 15 (A): C 179.502 179.502 179.730 -0.228 RESID 15 (A): CA 55.000 55.000 55.160 -0.160 RESID 15 (A): CB 18.900 18.900 18.198 0.702 RESID 15 (A): H 8.473 8.473 7.718 0.754 RESID 16 (V): N 117.585 117.585 118.619 -1.034 RESID 16 (V): HA 3.534 3.534 3.602 -0.068 RESID 16 (V): C 179.545 179.545 178.338 1.207 RESID 16 (V): CA 68.000 68.000 67.014 0.986 RESID 16 (V): CB 31.600 31.600 30.866 0.734 RESID 16 (V): H 8.181 8.181 8.610 -0.429 RESID 17 (K): N 119.377 119.377 119.475 -0.098 RESID 17 (K): HA 3.956 3.956 3.973 -0.017 RESID 17 (K): C 178.197 178.197 178.933 -0.736 RESID 17 (K): CA 60.020 60.020 60.028 -0.008 RESID 17 (K): CB 32.130 32.130 32.191 -0.061 RESID 17 (K): H 8.001 8.001 8.321 -0.320 RESID 18 (E): N 120.395 120.395 120.271 0.124 RESID 18 (E): HA 4.140 4.140 4.105 0.035 RESID 18 (E): C 178.849 178.849 178.850 -0.001 RESID 18 (E): CA 59.800 59.800 59.421 0.379 RESID 18 (E): CB 29.493 29.493 29.733 -0.240 RESID 18 (E): H 7.943 7.943 8.083 -0.140 RESID 19 (V): N 121.088 121.088 120.461 0.627 RESID 19 (V): HA 3.650 3.650 3.713 -0.063 RESID 19 (V): C 179.415 179.415 178.386 1.029 RESID 19 (V): CA 67.980 67.980 66.817 1.163 RESID 19 (V): CB 31.600 31.600 31.353 0.247 RESID 19 (V): H 8.335 8.335 8.770 -0.435 RESID 20 (C): N 117.290 117.290 118.045 -0.755 RESID 20 (C): HA 4.680 4.680 4.324 0.356 RESID 20 (C): C 178.110 178.110 176.194 1.916 RESID 20 (C): CA 63.200 63.200 62.493 0.707 RESID 20 (C): CB 26.800 26.800 27.122 -0.322 RESID 20 (C): H 8.434 8.434 8.133 0.301 RESID 21 (E): N 118.195 118.195 119.309 -1.114 RESID 21 (E): HA 4.139 4.139 4.187 -0.048 RESID 21 (E): C 178.153 178.153 178.105 0.048 RESID 21 (E): CA 59.750 59.750 58.566 1.184 RESID 21 (E): CB 29.500 29.500 29.779 -0.279 RESID 21 (E): H 7.972 7.972 7.607 0.365 RESID 22 (K): N 119.095 119.095 118.240 0.855 RESID 22 (K): HA 4.005 4.005 4.177 -0.172 RESID 22 (K): C 179.371 179.371 178.242 1.129 RESID 22 (K): CA 58.700 58.700 58.548 0.152 RESID 22 (K): CB 32.920 32.920 32.607 0.313 RESID 22 (K): H 8.071 8.071 8.314 -0.243 RESID 23 (F): N 114.252 114.252 118.084 -3.832 RESID 23 (F): HA 4.430 4.430 4.556 -0.126 RESID 23 (F): C 178.197 178.197 174.940 3.257 RESID 23 (F): CA 58.430 58.430 58.459 -0.029 RESID 23 (F): CB 38.770 38.770 39.887 -1.117 RESID 23 (F): H 8.491 8.491 8.054 0.437 RESID 24 (E): N 119.819 119.819 114.453 5.366 RESID 24 (E): HA 4.070 4.070 4.067 0.003 RESID 24 (E): C 177.457 177.457 175.920 1.537 RESID 24 (E): CA 56.830 56.830 57.231 -0.401 RESID 24 (E): CB 26.800 26.800 27.017 -0.218 RESID 24 (E): H 7.867 7.867 8.701 -0.834 RESID 25 (C): N 114.633 114.633 115.181 -0.548 RESID 25 (C): HA 5.387 5.387 4.842 0.545 RESID 25 (C): C 174.760 174.760 175.000 -0.240 RESID 25 (C): CA 54.761 54.761 56.059 -1.298 RESID 25 (C): CB 31.600 31.600 31.164 0.436 RESID 25 (C): H 8.156 8.156 7.732 0.424 RESID 26 (T): N 109.312 109.312 111.979 -2.667 RESID 26 (T): HA 4.770 4.770 4.503 0.267 RESID 26 (T): C 173.499 173.499 175.692 -2.193 RESID 26 (T): CA 60.723 60.723 61.747 -1.024 RESID 26 (T): CB 72.000 72.000 70.547 1.452 RESID 26 (T): H 8.460 8.460 8.975 -0.515 RESID 27 (E): N 122.233 122.233 122.132 0.101 RESID 27 (E): HA 3.510 3.510 3.933 -0.423 RESID 27 (E): C 176.544 176.544 178.218 -1.674 RESID 27 (E): CA 60.550 60.550 60.203 0.347 RESID 27 (E): CB 28.950 28.950 29.364 -0.414 RESID 27 (E): H 9.327 9.327 8.988 0.339 RESID 28 (S): N 112.925 112.925 114.334 -1.409 RESID 28 (S): HA 4.062 4.062 4.191 -0.129 RESID 28 (S): C 178.545 178.545 176.310 2.235 RESID 28 (S): CA 61.350 61.350 60.647 0.703 RESID 28 (S): CB 62.400 62.400 62.508 -0.108 RESID 28 (S): H 8.320 8.320 8.453 -0.133 RESID 29 (E): N 121.736 121.736 122.299 -0.563 RESID 29 (E): HA 3.990 3.990 4.047 -0.057 RESID 29 (E): C 176.674 176.674 178.553 -1.879 RESID 29 (E): CA 59.750 59.750 58.948 0.802 RESID 29 (E): CB 29.470 29.470 29.588 -0.118 RESID 29 (E): H 7.512 7.512 7.626 -0.114 RESID 30 (V): N 119.480 119.480 119.479 0.001 RESID 30 (V): HA 3.377 3.377 3.487 -0.110 RESID 30 (V): C 179.241 179.241 177.590 1.651 RESID 30 (V): CA 66.660 66.660 65.960 0.700 RESID 30 (V): CB 31.070 31.070 31.684 -0.614 RESID 30 (V): H 7.492 7.492 7.561 -0.069 RESID 31 (M): N 117.220 117.220 117.831 -0.611 RESID 31 (M): HA 3.870 3.870 3.245 0.625 RESID 31 (M): C 177.936 177.936 177.693 0.243 RESID 31 (M): CA 57.630 57.630 58.960 -1.330 RESID 31 (M): CB 30.270 30.270 31.973 -1.703 RESID 31 (M): H 8.302 8.302 7.591 0.711 RESID 32 (N): N 116.672 116.672 118.457 -1.785 RESID 32 (N): HA 4.390 4.390 4.314 0.076 RESID 32 (N): C 176.065 176.065 177.637 -1.572 RESID 32 (N): CA 56.030 56.030 56.558 -0.528 RESID 32 (N): CB 37.710 37.710 38.604 -0.894 RESID 32 (N): H 8.313 8.313 8.347 -0.034 RESID 33 (S): N 117.471 117.471 114.251 3.220 RESID 33 (S): HA 4.150 4.150 4.241 -0.091 RESID 33 (S): C 178.806 178.806 175.632 3.174 RESID 33 (S): CA 62.950 62.950 60.728 2.222 RESID 33 (S): CB 62.600 62.600 63.292 -0.692 RESID 33 (S): H 7.851 7.851 7.613 0.238 RESID 34 (L): N 122.839 122.839 119.710 3.129 RESID 34 (L): HA 3.879 3.879 4.235 -0.356 RESID 34 (L): C 177.892 177.892 177.216 0.676 RESID 34 (L): CA 57.630 57.630 56.575 1.056 RESID 34 (L): CB 40.800 40.800 42.454 -1.654 RESID 34 (L): H 8.128 8.128 7.188 0.940 RESID 35 (Y): N 116.666 116.666 114.722 1.944 RESID 35 (Y): HA 4.610 4.610 4.565 0.045 RESID 35 (Y): C 179.067 179.067 177.113 1.954 RESID 35 (Y): CA 57.890 57.890 58.031 -0.141 RESID 35 (Y): CB 37.710 37.710 39.881 -2.171 RESID 35 (Y): H 7.924 7.924 7.844 0.080 RESID 36 (S): N 114.801 114.801 111.424 3.377 RESID 36 (S): HA 4.080 4.080 4.710 -0.630 RESID 36 (S): C 177.283 177.283 175.720 1.563 RESID 36 (S): CA 60.519 60.519 58.332 2.187 RESID 36 (S): CB 64.240 64.240 65.386 -1.146 RESID 36 (S): H 7.715 7.715 8.592 -0.877 RESID 37 (G): N 109.803 109.803 111.880 -2.077 RESID 37 (G): C 175.978 175.978 172.750 3.228 RESID 37 (G): CA 45.678 45.678 45.120 0.559 RESID 37 (G): H 8.017 8.017 7.977 0.040 RESID 38 (D): N 120.613 120.613 118.827 1.786 RESID 38 (D): HA 5.025 5.025 5.038 -0.013 RESID 38 (D): C 173.368 173.368 174.710 -1.342 RESID 38 (D): CA 50.720 50.720 51.846 -1.126 RESID 38 (D): CB 41.420 41.420 43.068 -1.648 RESID 38 (D): H 8.006 8.006 8.101 -0.095 RESID 39 (P): HA 4.340 4.340 4.333 0.007 RESID 39 (P): CA 63.750 63.750 64.428 -0.678 RESID 39 (P): CB 32.130 32.130 32.126 0.004 RESID 40 (Q): N 115.056 115.056 114.637 0.419 RESID 40 (Q): HA 4.280 4.280 4.235 0.045 RESID 40 (Q): C 177.066 177.066 176.281 0.785 RESID 40 (Q): CA 54.710 54.710 55.898 -1.188 RESID 40 (Q): CB 28.680 28.680 28.930 -0.250 RESID 40 (Q): H 8.237 8.237 8.178 0.059 RESID 41 (D): N 122.839 122.839 121.415 1.424 RESID 41 (D): HA 4.313 4.313 4.590 -0.277 RESID 41 (D): C 175.804 175.804 177.289 -1.485 RESID 41 (D): CA 55.240 55.240 54.011 1.230 RESID 41 (D): CB 42.220 42.220 42.735 -0.515 RESID 41 (D): H 7.211 7.211 7.839 -0.628 RESID 42 (Q): N 124.547 124.547 122.727 1.820 RESID 42 (Q): HA 3.860 3.860 4.049 -0.189 RESID 42 (Q): C 177.196 177.196 177.937 -0.741 RESID 42 (Q): CA 59.220 59.220 59.413 -0.193 RESID 42 (Q): CB 28.400 28.400 29.073 -0.673 RESID 42 (Q): H 8.719 8.719 8.821 -0.102 RESID 43 (L): N 118.960 118.960 118.463 0.497 RESID 43 (L): HA 3.685 3.685 3.953 -0.268 RESID 43 (L): C 178.066 178.066 178.685 -0.619 RESID 43 (L): CA 57.360 57.360 57.576 -0.216 RESID 43 (L): CB 40.390 40.390 41.599 -1.209 RESID 43 (L): H 8.206 8.206 8.371 -0.165 RESID 44 (A): N 121.666 121.666 122.498 -0.832 RESID 44 (A): HA 3.879 3.879 4.142 -0.263 RESID 44 (A): C 178.327 178.327 179.586 -1.259 RESID 44 (A): CA 54.710 54.710 54.804 -0.094 RESID 44 (A): CB 18.580 18.580 18.287 0.293 RESID 44 (A): H 7.402 7.402 7.609 -0.207 RESID 45 (V): N 118.589 118.589 119.995 -1.406 RESID 45 (V): HA 3.660 3.660 3.546 0.114 RESID 45 (V): C 179.893 179.893 177.755 2.138 RESID 45 (V): CA 66.400 66.400 66.866 -0.466 RESID 45 (V): CB 32.131 32.131 31.585 0.546 RESID 45 (V): H 8.449 8.449 8.654 -0.205 RESID 46 (A): N 121.006 121.006 122.581 -1.575 RESID 46 (A): HA 4.130 4.130 3.689 0.441 RESID 46 (A): C 179.110 179.110 178.903 0.207 RESID 46 (A): CA 54.970 54.970 55.038 -0.068 RESID 46 (A): CB 19.110 19.110 17.030 2.080 RESID 46 (A): H 7.654 7.654 7.993 -0.339 RESID 47 (Y): N 119.140 119.140 119.939 -0.799 RESID 47 (Y): HA 3.750 3.750 3.956 -0.206 RESID 47 (Y): C 179.328 179.328 177.386 1.942 RESID 47 (Y): CA 61.880 61.880 61.781 0.099 RESID 47 (Y): CB 38.500 38.500 38.290 0.210 RESID 47 (Y): H 8.077 8.077 7.693 0.384 RESID 48 (H): N 116.422 116.422 118.797 -2.375 RESID 48 (H): HA 4.100 4.100 4.065 0.035 RESID 48 (H): C 178.023 178.023 177.733 0.290 RESID 48 (H): CA 60.020 60.020 59.705 0.315 RESID 48 (H): CB 28.940 28.940 29.916 -0.976 RESID 48 (H): H 8.326 8.326 8.488 -0.162 RESID 49 (L): N 120.974 120.974 119.841 1.133 RESID 49 (L): HA 4.155 4.155 4.075 0.080 RESID 49 (L): C 177.417 177.417 179.685 -2.268 RESID 49 (L): CA 57.890 57.890 58.017 -0.127 RESID 49 (L): CB 41.960 41.960 41.918 0.042 RESID 49 (L): H 8.237 8.237 8.411 -0.174 RESID 50 (I): N 119.715 119.715 119.871 -0.156 RESID 50 (I): HA 3.620 3.620 3.704 -0.084 RESID 50 (I): C 179.502 179.502 178.028 1.474 RESID 50 (I): CA 65.060 65.060 65.275 -0.214 RESID 50 (I): CB 37.970 37.970 38.069 -0.099 RESID 50 (I): H 7.543 7.543 8.317 -0.774 RESID 51 (I): N 117.995 117.995 122.094 -4.099 RESID 51 (I): HA 3.540 3.540 3.453 0.087 RESID 51 (I): C 179.197 179.197 177.744 1.453 RESID 51 (I): CA 63.740 63.740 64.751 -1.011 RESID 51 (I): CB 36.650 36.650 36.315 0.335 RESID 51 (I): H 7.475 7.475 8.335 -0.860 RESID 52 (D): N 121.642 121.642 119.757 1.885 RESID 52 (D): HA 4.440 4.440 4.305 0.135 RESID 52 (D): C 179.197 179.197 179.018 0.179 RESID 52 (D): CA 57.100 57.100 57.617 -0.517 RESID 52 (D): CB 40.300 40.300 40.165 0.135 RESID 52 (D): H 8.559 8.559 8.435 0.124 RESID 53 (N): N 117.131 117.131 119.340 -2.209 RESID 53 (N): HA 4.610 4.610 4.424 0.186 RESID 53 (N): C 178.545 178.545 177.408 1.137 RESID 53 (N): CA 54.700 54.700 56.186 -1.486 RESID 53 (N): CB 38.700 38.700 38.888 -0.188 RESID 53 (N): H 8.106 8.106 8.180 -0.074 RESID 54 (R): N 119.929 119.929 118.796 1.133 RESID 54 (R): HA 4.120 4.120 4.049 0.071 RESID 54 (R): C 176.892 176.892 178.899 -2.007 RESID 54 (R): CA 58.160 58.160 58.925 -0.765 RESID 54 (R): CB 30.270 30.270 30.311 -0.041 RESID 54 (R): H 7.797 7.797 8.129 -0.332 RESID 55 (R): N 119.227 119.227 116.991 2.236 RESID 55 (R): HA 4.174 4.174 4.226 -0.052 RESID 55 (R): C 175.108 175.108 177.710 -2.602 RESID 55 (R): CA 61.880 61.880 58.183 3.697 RESID 55 (R): CB 32.660 32.660 30.966 1.694 RESID 55 (R): H 7.857 7.857 8.252 -0.395 RESID 56 (I): N 116.676 116.676 117.120 -0.444 RESID 56 (I): HA 4.010 4.010 4.198 -0.188 RESID 56 (I): C 176.065 176.065 176.849 -0.784 RESID 56 (I): CA 62.140 62.140 61.537 0.603 RESID 56 (I): CB 38.240 38.240 39.519 -1.279 RESID 56 (I): H 8.317 8.317 7.898 0.419 RESID 57 (M): N 122.058 122.058 115.459 6.599 RESID 57 (M): HA 4.420 4.420 4.225 0.195 RESID 57 (M): C 177.283 177.283 174.496 2.787 RESID 57 (M): CA 56.030 56.030 57.019 -0.989 RESID 57 (M): CB 32.515 32.515 31.804 0.711 RESID 57 (M): H 8.177 8.177 8.100 0.077 RESID 58 (N): N 118.892 118.892 115.096 3.796 RESID 58 (N): HA 4.690 4.690 4.832 -0.142 RESID 58 (N): C 176.500 176.500 174.537 1.963 RESID 58 (N): CA 53.653 53.653 53.038 0.616 RESID 58 (N): CB 38.770 38.770 39.294 -0.524 RESID 58 (N): H 8.238 8.238 7.834 0.404 RESID 59 (Q): N 120.456 120.456 120.217 0.239 RESID 59 (Q): HA 4.310 4.310 4.172 0.138 RESID 59 (Q): C 175.326 175.326 175.278 0.048 RESID 59 (Q): CA 56.030 56.030 57.931 -1.901 RESID 59 (Q): CB 28.800 28.800 29.235 -0.435 RESID 59 (Q): H 8.196 8.196 8.525 -0.329 RESID 60 (A): N 125.116 125.116 121.448 3.668 RESID 60 (A): HA 4.382 4.382 4.704 -0.322 RESID 60 (A): CA 52.300 52.300 51.052 1.248 RESID 60 (A): CB 19.110 19.110 20.919 -1.810 RESID 60 (A): H 8.293 8.293 7.936 0.357 RESID 61 (S): N 115.686 115.686 115.480 0.206 RESID 61 (S): HA 4.470 4.470 4.723 -0.253 RESID 61 (S): C 175.674 175.674 173.860 1.814 RESID 61 (S): CA 58.160 58.160 58.082 0.078 RESID 61 (S): CB 63.740 63.740 64.332 -0.592 RESID 61 (S): H 8.290 8.290 8.613 -0.323 N HA C CA CB H RESID 3 (H): -0.351 0.025 0.280 1.087 0.363 -0.106 RESID 4 (M): 3.678 -0.395 -1.380 -0.901 0.321 0.388 RESID 5 (S): -0.094 -0.243 4.186 -0.303 0.450 -0.129 RESID 6 (Y): 1.780 -0.525 0.521 0.607 -1.738 0.199 RESID 7 (D): -0.668 -0.001 1.097 0.954 -1.385 0.729 RESID 8 (A): -0.756 0.000 -1.548 -0.128 -0.820 0.088 RESID 9 (N): -0.751 0.264 1.993 -0.380 -0.671 0.554 RESID 10 (V): 3.145 0.260 0.510 -2.109 0.392 -0.368 RESID 11 (I): 2.200 -0.374 1.579 -0.290 -3.932 0.365 RESID 12 (D): 4.918 -0.273 -1.710 0.203 0.975 -0.138 RESID 13 (D): 0.282 0.002 -2.006 0.354 0.376 -0.230 RESID 14 (E): -0.258 -0.073 0.445 0.377 -0.766 -0.115 RESID 15 (A): 0.998 0.052 -0.228 -0.160 0.702 0.754 RESID 16 (V): -1.034 -0.068 1.207 0.986 0.734 -0.429 RESID 17 (K): -0.098 -0.017 -0.736 -0.008 -0.061 -0.320 RESID 18 (E): 0.124 0.035 -0.001 0.379 -0.240 -0.140 RESID 19 (V): 0.627 -0.063 1.029 1.163 0.247 -0.435 RESID 20 (C): -0.755 0.356 1.916 0.707 -0.322 0.301 RESID 21 (E): -1.114 -0.048 0.048 1.184 -0.279 0.365 RESID 22 (K): 0.855 -0.172 1.129 0.152 0.313 -0.243 RESID 23 (F): -3.832 -0.126 3.257 -0.029 -1.117 0.437 RESID 24 (E): 5.366 0.003 1.537 -0.401 -0.218 -0.834 RESID 25 (C): -0.548 0.545 -0.240 -1.298 0.436 0.424 RESID 26 (T): -2.667 0.267 -2.193 -1.024 1.452 -0.515 RESID 27 (E): 0.101 -0.423 -1.674 0.347 -0.414 0.339 RESID 28 (S): -1.409 -0.129 2.235 0.703 -0.108 -0.133 RESID 29 (E): -0.563 -0.057 -1.879 0.802 -0.118 -0.114 RESID 30 (V): 0.001 -0.110 1.651 0.700 -0.614 -0.069 RESID 31 (M): -0.611 0.625 0.243 -1.330 -1.703 0.711 RESID 32 (N): -1.785 0.076 -1.572 -0.528 -0.894 -0.034 RESID 33 (S): 3.220 -0.091 3.174 2.222 -0.692 0.238 RESID 34 (L): 3.129 -0.356 0.676 1.056 -1.654 0.940 RESID 35 (Y): 1.944 0.045 1.954 -0.141 -2.171 0.080 RESID 36 (S): 3.377 -0.630 1.563 2.187 -1.146 -0.877 RESID 37 (G): -2.077 ----- 3.228 0.559 ----- 0.040 RESID 38 (D): 1.786 -0.013 -1.342 -1.126 -1.648 -0.095 RESID 39 (P): ----- 0.007 ----- -0.678 0.004 ----- RESID 40 (Q): 0.419 0.045 0.785 -1.188 -0.250 0.059 RESID 41 (D): 1.424 -0.277 -1.485 1.230 -0.515 -0.628 RESID 42 (Q): 1.820 -0.189 -0.741 -0.193 -0.673 -0.102 RESID 43 (L): 0.497 -0.268 -0.619 -0.216 -1.209 -0.165 RESID 44 (A): -0.832 -0.263 -1.259 -0.094 0.293 -0.207 RESID 45 (V): -1.406 0.114 2.138 -0.466 0.546 -0.205 RESID 46 (A): -1.575 0.441 0.207 -0.068 2.080 -0.339 RESID 47 (Y): -0.799 -0.206 1.942 0.099 0.210 0.384 RESID 48 (H): -2.375 0.035 0.290 0.315 -0.976 -0.162 RESID 49 (L): 1.133 0.080 -2.268 -0.127 0.042 -0.174 RESID 50 (I): -0.156 -0.084 1.474 -0.214 -0.099 -0.774 RESID 51 (I): -4.099 0.087 1.453 -1.011 0.335 -0.860 RESID 52 (D): 1.885 0.135 0.179 -0.517 0.135 0.124 RESID 53 (N): -2.209 0.186 1.137 -1.486 -0.188 -0.074 RESID 54 (R): 1.133 0.071 -2.007 -0.765 -0.041 -0.332 RESID 55 (R): 2.236 -0.052 -2.602 3.697 1.694 -0.395 RESID 56 (I): -0.444 -0.188 -0.784 0.603 -1.279 0.419 RESID 57 (M): 6.599 0.195 2.787 -0.989 0.711 0.077 RESID 58 (N): 3.796 -0.142 1.963 0.616 -0.524 0.404 RESID 59 (Q): 0.239 0.138 0.048 -1.901 -0.435 -0.329 RESID 60 (A): 3.668 -0.322 ----- 1.248 -1.810 0.357 RESID 61 (S): 0.206 -0.253 1.814 0.078 -0.592 -0.323 DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 58 Average Difference: -0.506 +/- 2.172 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 61 Average Difference: 0.042 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.673 ppm Count: 57 Average Difference: -0.411 +/- 1.637 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 60 Average Difference: -0.070 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 59 Average Difference: 0.323 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 58 Average Difference: 0.028 +/- 0.410 ppm