For BMRB entry 19667: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.694 -0.024 RESID 2 (R): CA 54.250 54.250 54.714 -0.464 RESID 2 (R): CB 30.250 30.250 31.406 -1.156 RESID 3 (P): HA 4.490 4.490 4.617 -0.127 RESID 3 (P): CA 63.170 63.170 62.679 0.491 RESID 3 (P): CB 32.120 32.120 32.925 -0.805 RESID 4 (V): N 121.160 121.160 121.473 -0.313 RESID 4 (V): HA 4.080 4.080 4.243 -0.163 RESID 4 (V): C 175.940 175.940 176.330 -0.390 RESID 4 (V): CA 62.730 62.730 61.691 1.039 RESID 4 (V): CB 32.740 32.740 34.565 -1.825 RESID 4 (V): H 8.310 8.310 8.177 0.133 RESID 5 (V): N 123.660 123.660 122.602 1.058 RESID 5 (V): HA 4.200 4.200 3.942 0.258 RESID 5 (V): C 175.520 175.520 176.245 -0.725 RESID 5 (V): CA 61.940 61.940 63.956 -2.015 RESID 5 (V): CB 33.130 33.130 32.134 0.996 RESID 5 (V): H 8.160 8.160 8.583 -0.423 RESID 6 (E): N 125.610 125.610 120.689 4.921 RESID 6 (E): HA 4.330 4.330 4.403 -0.073 RESID 6 (E): C 175.520 175.520 174.877 0.643 RESID 6 (E): CA 56.560 56.560 55.617 0.943 RESID 6 (E): CB 30.160 30.160 30.876 -0.716 RESID 6 (E): H 8.530 8.530 7.886 0.644 RESID 7 (V): N 119.540 119.540 124.660 -5.120 RESID 7 (V): HA 4.170 4.170 4.201 -0.031 RESID 7 (V): C 174.070 174.070 173.655 0.415 RESID 7 (V): CA 61.230 61.230 60.889 0.341 RESID 7 (V): CB 33.630 33.630 32.500 1.130 RESID 7 (V): H 8.030 8.030 8.286 -0.256 RESID 8 (D): N 123.880 123.880 120.558 3.322 RESID 8 (D): HA 4.630 4.630 4.818 -0.188 RESID 8 (D): C 174.090 174.090 174.262 -0.172 RESID 8 (D): CA 53.590 53.590 52.917 0.673 RESID 8 (D): CB 42.410 42.410 42.809 -0.399 RESID 8 (D): H 8.040 8.040 7.750 0.290 RESID 9 (Y): N 118.630 118.630 120.104 -1.474 RESID 9 (Y): HA 4.770 4.770 4.778 -0.008 RESID 9 (Y): C 174.260 174.260 176.251 -1.991 RESID 9 (Y): CA 57.320 57.320 57.729 -0.409 RESID 9 (Y): CB 42.770 42.770 40.636 2.134 RESID 9 (Y): H 7.760 7.760 8.726 -0.966 RESID 10 (E): N 119.600 119.600 120.420 -0.820 RESID 10 (E): HA 4.690 4.690 4.704 -0.014 RESID 10 (E): C 175.220 175.220 175.591 -0.371 RESID 10 (E): CA 53.880 53.880 54.804 -0.924 RESID 10 (E): CB 30.730 30.730 33.307 -2.577 RESID 10 (E): H 8.710 8.710 8.930 -0.220 RESID 11 (V): N 121.500 121.500 119.222 2.278 RESID 11 (V): HA 3.220 3.220 4.232 -1.012 RESID 11 (V): C 177.320 177.320 177.636 -0.316 RESID 11 (V): CA 65.750 65.750 61.989 3.761 RESID 11 (V): CB 31.500 31.500 31.848 -0.348 RESID 11 (V): H 8.600 8.600 8.501 0.099 RESID 12 (G): N 115.830 115.830 115.589 0.241 RESID 12 (G): C 173.830 173.830 173.664 0.166 RESID 12 (G): CA 44.710 44.710 44.795 -0.085 RESID 12 (G): H 8.990 8.990 8.758 0.232 RESID 13 (E): N 121.780 121.780 121.240 0.540 RESID 13 (E): HA 4.340 4.340 4.479 -0.139 RESID 13 (E): C 175.460 175.460 175.189 0.271 RESID 13 (E): CA 56.960 56.960 55.721 1.239 RESID 13 (E): CB 31.710 31.710 31.652 0.058 RESID 13 (E): H 7.760 7.760 7.697 0.063 RESID 14 (S): N 119.230 119.230 117.272 1.958 RESID 14 (S): HA 5.350 5.350 5.172 0.178 RESID 14 (S): C 173.600 173.600 173.511 0.089 RESID 14 (S): CA 58.280 58.280 57.644 0.636 RESID 14 (S): CB 64.350 64.350 64.317 0.033 RESID 14 (S): H 8.650 8.650 8.486 0.164 RESID 15 (V): N 116.180 116.180 120.620 -4.440 RESID 15 (V): HA 5.010 5.010 5.107 -0.097 RESID 15 (V): C 174.220 174.220 174.453 -0.233 RESID 15 (V): CA 58.810 58.810 59.912 -1.102 RESID 15 (V): CB 36.680 36.680 35.807 0.873 RESID 15 (V): H 8.920 8.920 9.003 -0.083 RESID 16 (T): N 116.710 116.710 120.016 -3.306 RESID 16 (T): HA 4.700 4.700 4.735 -0.035 RESID 16 (T): C 174.300 174.300 174.989 -0.689 RESID 16 (T): CA 61.850 61.850 62.822 -0.972 RESID 16 (T): CB 70.070 70.070 69.868 0.202 RESID 16 (T): H 8.890 8.890 8.520 0.370 RESID 17 (V): N 127.930 127.930 126.493 1.437 RESID 17 (V): HA 3.850 3.850 3.741 0.109 RESID 17 (V): C 176.880 176.880 175.929 0.951 RESID 17 (V): CA 64.550 64.550 64.762 -0.212 RESID 17 (V): CB 30.690 30.690 31.342 -0.652 RESID 17 (V): H 8.820 8.820 9.036 -0.216 RESID 18 (M): N 124.420 124.420 125.486 -1.066 RESID 18 (M): HA 4.860 4.860 4.595 0.265 RESID 18 (M): C 175.360 175.360 175.522 -0.162 RESID 18 (M): CA 54.440 54.440 56.244 -1.804 RESID 18 (M): CB 32.720 32.720 33.821 -1.101 RESID 18 (M): H 9.070 9.070 9.159 -0.089 RESID 19 (D): N 118.000 118.000 118.772 -0.772 RESID 19 (D): HA 5.000 5.000 4.797 0.203 RESID 19 (D): C 174.380 174.380 175.778 -1.398 RESID 19 (D): CA 53.280 53.280 53.372 -0.092 RESID 19 (D): CB 46.230 46.230 43.255 2.975 RESID 19 (D): H 7.380 7.380 7.611 -0.231 RESID 20 (G): N 107.900 107.900 110.250 -2.350 RESID 20 (G): CA 45.270 45.270 44.609 0.661 RESID 20 (G): H 8.280 8.280 8.013 0.267 RESID 21 (P): HA 4.170 4.170 4.328 -0.158 RESID 21 (P): C 177.580 177.580 176.188 1.392 RESID 21 (P): CA 64.400 64.400 64.508 -0.108 RESID 21 (P): CB 31.670 31.670 31.652 0.018 RESID 22 (F): N 116.800 116.800 117.210 -0.410 RESID 22 (F): HA 4.720 4.720 4.614 0.106 RESID 22 (F): C 173.130 173.130 175.322 -2.192 RESID 22 (F): CA 56.140 56.140 56.289 -0.149 RESID 22 (F): CB 36.950 36.950 38.263 -1.313 RESID 22 (F): H 8.870 8.870 7.696 1.174 RESID 23 (A): N 120.160 120.160 122.418 -2.258 RESID 23 (A): HA 3.590 3.590 4.098 -0.508 RESID 23 (A): C 178.830 178.830 177.495 1.335 RESID 23 (A): CA 53.570 53.570 53.167 0.403 RESID 23 (A): CB 18.470 18.470 18.897 -0.427 RESID 23 (A): H 7.410 7.410 7.313 0.097 RESID 24 (T): N 114.390 114.390 113.086 1.304 RESID 24 (T): HA 4.060 4.060 3.883 0.177 RESID 24 (T): C 173.550 173.550 173.471 0.079 RESID 24 (T): CA 65.800 65.800 63.586 2.214 RESID 24 (T): CB 69.240 69.240 66.898 2.342 RESID 24 (T): H 9.140 9.140 8.821 0.319 RESID 25 (L): N 124.680 124.680 119.209 5.471 RESID 25 (L): HA 4.750 4.750 4.865 -0.115 RESID 25 (L): CA 53.630 53.630 51.844 1.786 RESID 25 (L): CB 40.310 40.310 45.791 -5.481 RESID 25 (L): H 8.090 8.090 7.582 0.508 RESID 26 (P): HA 5.150 5.150 4.485 0.665 RESID 26 (P): C 176.040 176.040 175.406 0.634 RESID 26 (P): CA 61.930 61.930 62.843 -0.913 RESID 26 (P): CB 32.390 32.390 31.556 0.834 RESID 27 (A): N 121.180 121.180 125.853 -4.673 RESID 27 (A): HA 5.020 5.020 4.803 0.217 RESID 27 (A): C 176.000 176.000 175.509 0.491 RESID 27 (A): CA 50.600 50.600 50.883 -0.283 RESID 27 (A): CB 24.120 24.120 23.177 0.943 RESID 27 (A): H 8.970 8.970 8.769 0.201 RESID 28 (T): N 113.950 113.950 116.931 -2.981 RESID 28 (T): HA 5.060 5.060 5.016 0.044 RESID 28 (T): C 174.890 174.890 174.137 0.753 RESID 28 (T): CA 60.810 60.810 61.634 -0.824 RESID 28 (T): CB 71.020 71.020 70.661 0.359 RESID 28 (T): H 7.960 7.960 8.435 -0.475 RESID 29 (I): N 125.420 125.420 128.839 -3.419 RESID 29 (I): HA 3.960 3.960 4.038 -0.078 RESID 29 (I): C 176.190 176.190 175.700 0.490 RESID 29 (I): CA 63.890 63.890 63.073 0.817 RESID 29 (I): CB 37.770 37.770 37.268 0.502 RESID 29 (I): H 8.940 8.940 8.733 0.207 RESID 30 (S): N 126.420 126.420 123.275 3.145 RESID 30 (S): HA 4.720 4.720 4.489 0.231 RESID 30 (S): C 173.780 173.780 174.281 -0.501 RESID 30 (S): CA 59.130 59.130 58.437 0.693 RESID 30 (S): CB 64.890 64.890 64.411 0.479 RESID 30 (S): H 9.750 9.750 8.461 1.289 RESID 31 (E): N 120.570 120.570 119.961 0.609 RESID 31 (E): HA 4.510 4.510 4.586 -0.076 RESID 31 (E): C 173.520 173.520 173.818 -0.298 RESID 31 (E): CA 56.530 56.530 55.440 1.090 RESID 31 (E): CB 34.550 34.550 33.503 1.047 RESID 31 (E): H 7.980 7.980 7.690 0.290 RESID 32 (V): N 123.360 123.360 121.628 1.732 RESID 32 (V): HA 4.360 4.360 4.180 0.180 RESID 32 (V): C 174.100 174.100 173.967 0.133 RESID 32 (V): CA 61.990 61.990 60.214 1.776 RESID 32 (V): CB 34.960 34.960 34.470 0.490 RESID 32 (V): H 8.920 8.920 8.428 0.492 RESID 33 (N): N 126.240 126.240 126.379 -0.139 RESID 33 (N): HA 5.100 5.100 5.050 0.050 RESID 33 (N): C 174.950 174.950 174.820 0.130 RESID 33 (N): CA 51.390 51.390 51.767 -0.377 RESID 33 (N): CB 38.510 38.510 38.622 -0.112 RESID 33 (N): H 8.880 8.880 9.066 -0.186 RESID 34 (A): N 126.960 126.960 127.615 -0.655 RESID 34 (A): HA 4.130 4.130 4.482 -0.352 RESID 34 (A): C 179.800 179.800 180.026 -0.226 RESID 34 (A): CA 55.630 55.630 55.039 0.591 RESID 34 (A): CB 18.640 18.640 18.795 -0.155 RESID 34 (A): H 9.120 9.120 9.017 0.103 RESID 35 (E): N 118.690 118.690 119.454 -0.764 RESID 35 (E): HA 4.060 4.060 4.108 -0.048 RESID 35 (E): C 177.960 177.960 178.043 -0.083 RESID 35 (E): CA 59.730 59.730 58.834 0.896 RESID 35 (E): CB 29.330 29.330 29.655 -0.325 RESID 35 (E): H 8.710 8.710 8.610 0.100 RESID 36 (Q): N 113.480 113.480 115.787 -2.307 RESID 36 (Q): HA 4.290 4.290 4.489 -0.199 RESID 36 (Q): C 173.890 173.890 174.528 -0.638 RESID 36 (Q): CA 54.720 54.720 54.974 -0.254 RESID 36 (Q): CB 29.310 29.310 28.878 0.432 RESID 36 (Q): H 7.240 7.240 7.810 -0.570 RESID 37 (Q): N 116.180 116.180 114.361 1.819 RESID 37 (Q): HA 2.140 2.140 4.317 -2.177 RESID 37 (Q): C 174.570 174.570 175.054 -0.484 RESID 37 (Q): CA 56.610 56.610 57.264 -0.654 RESID 37 (Q): CB 25.740 25.740 26.267 -0.527 RESID 37 (Q): H 7.550 7.550 7.841 -0.291 RESID 38 (K): N 116.330 116.330 116.958 -0.628 RESID 38 (K): HA 5.010 5.010 4.475 0.535 RESID 38 (K): C 173.820 173.820 173.569 0.251 RESID 38 (K): CA 54.830 54.830 54.901 -0.071 RESID 38 (K): CB 37.800 37.800 36.628 1.172 RESID 38 (K): H 7.790 7.790 8.312 -0.522 RESID 39 (L): N 120.450 120.450 121.601 -1.151 RESID 39 (L): HA 5.040 5.040 4.364 0.676 RESID 39 (L): C 175.870 175.870 173.811 2.059 RESID 39 (L): CA 53.220 53.220 53.511 -0.291 RESID 39 (L): CB 46.580 46.580 45.895 0.685 RESID 39 (L): H 9.340 9.340 8.937 0.403 RESID 40 (K): N 120.660 120.660 123.671 -3.011 RESID 40 (K): HA 5.120 5.120 4.697 0.423 RESID 40 (K): C 176.120 176.120 174.819 1.301 RESID 40 (K): CA 55.820 55.820 54.621 1.199 RESID 40 (K): CB 34.380 34.380 35.791 -1.411 RESID 40 (K): H 8.590 8.590 8.949 -0.359 RESID 41 (V): N 117.680 117.680 120.716 -3.036 RESID 41 (V): HA 5.250 5.250 4.831 0.419 RESID 41 (V): C 173.490 173.490 173.443 0.047 RESID 41 (V): CA 57.650 57.650 60.182 -2.532 RESID 41 (V): CB 34.540 34.540 34.806 -0.265 RESID 41 (V): H 9.160 9.160 8.991 0.169 RESID 42 (L): N 120.900 120.900 126.752 -5.852 RESID 42 (L): HA 4.830 4.830 4.530 0.300 RESID 42 (L): C 176.810 176.810 174.564 2.246 RESID 42 (L): CA 53.340 53.340 54.068 -0.728 RESID 42 (L): CB 43.290 43.290 44.238 -0.948 RESID 42 (L): H 8.970 8.970 8.761 0.209 RESID 43 (V): N 124.360 124.360 124.488 -0.128 RESID 43 (V): HA 4.370 4.370 4.255 0.115 RESID 43 (V): C 174.820 174.820 174.160 0.660 RESID 43 (V): CA 60.450 60.450 59.977 0.473 RESID 43 (V): CB 34.000 34.000 33.780 0.220 RESID 43 (V): H 8.670 8.670 7.797 0.873 RESID 44 (S): N 121.390 121.390 123.106 -1.716 RESID 44 (S): HA 4.770 4.770 4.715 0.055 RESID 44 (S): C 173.610 173.610 173.182 0.428 RESID 44 (S): CA 57.440 57.440 57.280 0.160 RESID 44 (S): CB 63.070 63.070 63.881 -0.811 RESID 44 (S): H 8.870 8.870 8.526 0.344 RESID 45 (I): N 126.730 126.730 124.261 2.469 RESID 45 (I): HA 4.220 4.220 4.094 0.126 RESID 45 (I): CA 59.970 59.970 59.704 0.266 RESID 45 (I): CB 39.060 39.060 42.356 -3.296 RESID 45 (I): H 8.320 8.320 8.304 0.016 RESID 46 (F): N 125.740 125.740 124.872 0.868 RESID 46 (F): HA 4.350 4.350 4.403 -0.053 RESID 46 (F): C 176.020 176.020 176.907 -0.887 RESID 46 (F): CA 58.510 58.510 58.441 0.069 RESID 46 (F): CB 37.070 37.070 38.126 -1.056 RESID 46 (F): H 9.050 9.050 8.042 1.008 RESID 47 (G): N 104.300 104.300 113.269 -8.969 RESID 47 (G): C 173.560 173.560 174.620 -1.060 RESID 47 (G): CA 45.550 45.550 45.782 -0.232 RESID 47 (G): H 8.340 8.340 8.695 -0.355 RESID 48 (R): N 120.650 120.650 116.422 4.228 RESID 48 (R): HA 4.650 4.650 4.349 0.301 RESID 48 (R): CA 54.670 54.670 55.144 -0.474 RESID 48 (R): CB 31.910 31.910 31.805 0.105 RESID 48 (R): H 7.870 7.870 8.327 -0.457 RESID 49 (E): N 126.100 126.100 120.277 5.823 RESID 49 (E): HA 4.660 4.660 4.181 0.479 RESID 49 (E): C 176.320 176.320 176.381 -0.061 RESID 49 (E): CA 56.740 56.740 57.657 -0.916 RESID 49 (E): CB 30.290 30.290 29.564 0.726 RESID 49 (E): H 8.790 8.790 8.198 0.592 RESID 50 (T): N 123.540 123.540 121.498 2.042 RESID 50 (T): HA 4.810 4.810 4.681 0.129 RESID 50 (T): CA 59.920 59.920 59.138 0.782 RESID 50 (T): CB 72.350 72.350 70.301 2.049 RESID 50 (T): H 9.110 9.110 7.951 1.159 RESID 51 (P): HA 5.330 5.330 4.306 1.024 RESID 51 (P): C 176.800 176.800 175.459 1.341 RESID 51 (P): CA 61.730 61.730 62.517 -0.787 RESID 51 (P): CB 32.110 32.110 32.206 -0.097 RESID 52 (V): N 123.010 123.010 122.332 0.678 RESID 52 (V): HA 4.270 4.270 4.453 -0.183 RESID 52 (V): C 173.750 173.750 173.790 -0.040 RESID 52 (V): CA 61.380 61.380 59.306 2.074 RESID 52 (V): CB 35.890 35.890 36.012 -0.122 RESID 52 (V): H 9.110 9.110 8.463 0.647 RESID 53 (E): N 126.730 126.730 126.382 0.348 RESID 53 (E): HA 5.200 5.200 4.420 0.780 RESID 53 (E): C 174.980 174.980 175.143 -0.163 RESID 53 (E): CA 55.500 55.500 55.853 -0.353 RESID 53 (E): CB 31.410 31.410 31.465 -0.056 RESID 53 (E): H 8.570 8.570 8.530 0.040 RESID 54 (L): N 126.200 126.200 123.056 3.144 RESID 54 (L): HA 5.010 5.010 4.832 0.178 RESID 54 (L): C 175.940 175.940 175.351 0.589 RESID 54 (L): CA 53.400 53.400 53.571 -0.171 RESID 54 (L): CB 47.360 47.360 46.634 0.726 RESID 54 (L): H 8.850 8.850 9.021 -0.171 RESID 55 (T): N 111.050 111.050 111.886 -0.836 RESID 55 (T): HA 5.210 5.210 4.452 0.758 RESID 55 (T): C 176.450 176.450 174.691 1.759 RESID 55 (T): CA 60.760 60.760 59.960 0.800 RESID 55 (T): CB 70.930 70.930 70.837 0.093 RESID 55 (T): H 9.140 9.140 8.668 0.472 RESID 56 (F): N 119.120 119.120 122.129 -3.009 RESID 56 (F): HA 4.150 4.150 3.812 0.338 RESID 56 (F): CA 58.570 58.570 60.605 -2.035 RESID 56 (F): CB 37.830 37.830 38.755 -0.925 RESID 56 (F): H 8.100 8.100 7.888 0.212 RESID 57 (G): N 103.400 103.400 111.930 -8.530 RESID 57 (G): C 174.880 174.880 175.209 -0.329 RESID 57 (G): CA 45.800 45.800 45.363 0.437 RESID 57 (G): H 8.360 8.360 8.567 -0.207 RESID 58 (Q): N 117.080 117.080 119.662 -2.582 RESID 58 (Q): HA 4.390 4.390 4.155 0.235 RESID 58 (Q): C 174.120 174.120 175.029 -0.909 RESID 58 (Q): CA 56.370 56.370 57.141 -0.771 RESID 58 (Q): CB 32.040 32.040 29.338 2.702 RESID 58 (Q): H 7.790 7.790 8.153 -0.363 RESID 59 (V): N 110.280 110.280 109.785 0.495 RESID 59 (V): HA 5.250 5.250 5.379 -0.129 RESID 59 (V): C 173.600 173.600 174.076 -0.476 RESID 59 (V): CA 58.820 58.820 58.623 0.197 RESID 59 (V): CB 35.990 35.990 35.181 0.809 RESID 59 (V): H 7.350 7.350 7.199 0.151 RESID 60 (S): N 112.630 112.630 117.790 -5.160 RESID 60 (S): HA 4.910 4.910 4.852 0.058 RESID 60 (S): C 173.830 173.830 174.273 -0.443 RESID 60 (S): CA 56.860 56.860 56.775 0.085 RESID 60 (S): CB 66.280 66.280 64.860 1.420 RESID 60 (S): H 8.510 8.510 8.439 0.071 RESID 61 (K): N 124.640 124.640 127.032 -2.392 RESID 61 (K): HA 4.610 4.610 4.409 0.201 RESID 61 (K): C 176.290 176.290 176.709 -0.419 RESID 61 (K): CA 57.470 57.470 57.127 0.343 RESID 61 (K): CB 33.560 33.560 33.277 0.283 RESID 61 (K): H 8.720 8.720 8.660 0.060 N HA C CA CB H RESID 3 (P): ----- -0.127 ----- 0.491 -0.805 ----- RESID 4 (V): -0.313 -0.163 -0.390 1.039 -1.825 0.133 RESID 5 (V): 1.058 0.258 -0.725 -2.015 0.996 -0.423 RESID 6 (E): 4.921 -0.073 0.643 0.943 -0.716 0.644 RESID 7 (V): -5.120 -0.031 0.415 0.341 1.130 -0.256 RESID 8 (D): 3.322 -0.188 -0.172 0.673 -0.399 0.290 RESID 9 (Y): -1.474 -0.008 -1.991 -0.409 2.134 -0.966 RESID 10 (E): -0.820 -0.014 -0.371 -0.924 -2.577 -0.220 RESID 11 (V): 2.278 -1.012 -0.316 3.761 -0.348 0.099 RESID 12 (G): 0.241 ----- 0.166 -0.085 ----- 0.232 RESID 13 (E): 0.540 -0.139 0.271 1.239 0.058 0.063 RESID 14 (S): 1.958 0.178 0.089 0.636 0.033 0.164 RESID 15 (V): -4.440 -0.097 -0.233 -1.102 0.873 -0.083 RESID 16 (T): -3.306 -0.035 -0.689 -0.972 0.202 0.370 RESID 17 (V): 1.437 0.109 0.951 -0.212 -0.652 -0.216 RESID 18 (M): -1.066 0.265 -0.162 -1.804 -1.101 -0.089 RESID 19 (D): -0.772 0.203 -1.398 -0.092 2.975 -0.231 RESID 20 (G): -2.350 ----- ----- 0.661 ----- 0.267 RESID 21 (P): ----- -0.158 1.392 -0.108 0.018 ----- RESID 22 (F): -0.410 0.106 -2.192 -0.149 -1.313 1.174 RESID 23 (A): -2.258 -0.508 1.335 0.403 -0.427 0.097 RESID 24 (T): 1.304 0.177 0.079 2.214 2.342 0.319 RESID 25 (L): 5.471 -0.115 ----- 1.786 -5.481 0.508 RESID 26 (P): ----- 0.665 0.634 -0.913 0.834 ----- RESID 27 (A): -4.673 0.217 0.491 -0.283 0.943 0.201 RESID 28 (T): -2.981 0.044 0.753 -0.824 0.359 -0.475 RESID 29 (I): -3.419 -0.078 0.490 0.817 0.502 0.207 RESID 30 (S): 3.145 0.231 -0.501 0.693 0.479 1.289 RESID 31 (E): 0.609 -0.076 -0.298 1.090 1.047 0.290 RESID 32 (V): 1.732 0.180 0.133 1.776 0.490 0.492 RESID 33 (N): -0.139 0.050 0.130 -0.377 -0.112 -0.186 RESID 34 (A): -0.655 -0.352 -0.226 0.591 -0.155 0.103 RESID 35 (E): -0.764 -0.048 -0.083 0.896 -0.325 0.100 RESID 36 (Q): -2.307 -0.199 -0.638 -0.254 0.432 -0.570 RESID 37 (Q): 1.819 -2.177 -0.484 -0.654 -0.527 -0.291 RESID 38 (K): -0.628 0.535 0.251 -0.071 1.172 -0.522 RESID 39 (L): -1.151 0.676 2.059 -0.291 0.685 0.403 RESID 40 (K): -3.011 0.423 1.301 1.199 -1.411 -0.359 RESID 41 (V): -3.036 0.419 0.047 -2.532 -0.265 0.169 RESID 42 (L): -5.852 0.300 2.246 -0.728 -0.948 0.209 RESID 43 (V): -0.128 0.115 0.660 0.473 0.220 0.873 RESID 44 (S): -1.716 0.055 0.428 0.160 -0.811 0.344 RESID 45 (I): 2.469 0.126 ----- 0.266 -3.296 0.016 RESID 46 (F): 0.868 -0.053 -0.887 0.069 -1.056 1.008 RESID 47 (G): -8.969 ----- -1.060 -0.232 ----- -0.355 RESID 48 (R): 4.228 0.301 ----- -0.474 0.105 -0.457 RESID 49 (E): 5.823 0.479 -0.061 -0.916 0.726 0.592 RESID 50 (T): 2.042 0.129 ----- 0.782 2.049 1.159 RESID 51 (P): ----- 1.024 1.341 -0.787 -0.097 ----- RESID 52 (V): 0.678 -0.183 -0.040 2.074 -0.122 0.647 RESID 53 (E): 0.348 0.780 -0.163 -0.353 -0.056 0.040 RESID 54 (L): 3.144 0.178 0.589 -0.171 0.726 -0.171 RESID 55 (T): -0.836 0.758 1.759 0.800 0.093 0.472 RESID 56 (F): -3.009 0.338 ----- -2.035 -0.925 0.212 RESID 57 (G): -8.530 ----- -0.329 0.437 ----- -0.207 RESID 58 (Q): -2.582 0.235 -0.909 -0.771 2.702 -0.363 RESID 59 (V): 0.495 -0.129 -0.476 0.197 0.809 0.151 RESID 60 (S): -5.160 0.058 -0.443 0.085 1.420 0.071 RESID 61 (K): -2.392 0.201 -0.419 0.343 0.283 0.060 DATA CS_STAT_INFO N RMS: 3.162 ppm Count: 55 Average Difference: 0.624 +/- 3.128 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 64 Average Difference: -0.108 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 52 Average Difference: -0.058 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 60 Average Difference: -0.099 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 56 Average Difference: 0.001 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 55 Average Difference: -0.128 +/- 0.457 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.221 0.449 RESID 2 (R): CA 54.250 54.250 57.765 -3.515 RESID 2 (R): CB 30.250 30.250 29.301 0.949 RESID 3 (P): HA 4.490 4.490 4.441 0.049 RESID 3 (P): CA 63.170 63.170 62.881 0.289 RESID 3 (P): CB 32.120 32.120 32.209 -0.089 RESID 4 (V): N 121.160 121.160 116.624 4.536 RESID 4 (V): HA 4.080 4.080 4.453 -0.373 RESID 4 (V): C 175.940 175.940 174.959 0.981 RESID 4 (V): CA 62.730 62.730 62.279 0.451 RESID 4 (V): CB 32.740 32.740 31.817 0.923 RESID 4 (V): H 8.310 8.310 7.975 0.335 RESID 5 (V): N 123.660 123.660 120.106 3.554 RESID 5 (V): HA 4.200 4.200 4.407 -0.207 RESID 5 (V): C 175.520 175.520 175.293 0.227 RESID 5 (V): CA 61.940 61.940 61.635 0.305 RESID 5 (V): CB 33.130 33.130 35.544 -2.414 RESID 5 (V): H 8.160 8.160 7.953 0.207 RESID 6 (E): N 125.610 125.610 123.193 2.417 RESID 6 (E): HA 4.330 4.330 4.349 -0.019 RESID 6 (E): C 175.520 175.520 175.390 0.130 RESID 6 (E): CA 56.560 56.560 56.544 0.016 RESID 6 (E): CB 30.160 30.160 30.306 -0.146 RESID 6 (E): H 8.530 8.530 8.319 0.211 RESID 7 (V): N 119.540 119.540 123.002 -3.462 RESID 7 (V): HA 4.170 4.170 4.190 -0.020 RESID 7 (V): C 174.070 174.070 174.860 -0.790 RESID 7 (V): CA 61.230 61.230 61.716 -0.486 RESID 7 (V): CB 33.630 33.630 32.903 0.727 RESID 7 (V): H 8.030 8.030 8.269 -0.239 RESID 8 (D): N 123.880 123.880 124.648 -0.768 RESID 8 (D): HA 4.630 4.630 4.682 -0.052 RESID 8 (D): C 174.090 174.090 174.308 -0.218 RESID 8 (D): CA 53.590 53.590 52.676 0.914 RESID 8 (D): CB 42.410 42.410 43.785 -1.375 RESID 8 (D): H 8.040 8.040 8.066 -0.026 RESID 9 (Y): N 118.630 118.630 118.641 -0.011 RESID 9 (Y): HA 4.770 4.770 4.689 0.081 RESID 9 (Y): C 174.260 174.260 176.085 -1.825 RESID 9 (Y): CA 57.320 57.320 57.613 -0.293 RESID 9 (Y): CB 42.770 42.770 41.151 1.619 RESID 9 (Y): H 7.760 7.760 8.643 -0.883 RESID 10 (E): N 119.600 119.600 119.652 -0.052 RESID 10 (E): HA 4.690 4.690 4.640 0.050 RESID 10 (E): C 175.220 175.220 175.371 -0.151 RESID 10 (E): CA 53.880 53.880 54.884 -1.004 RESID 10 (E): CB 30.730 30.730 33.281 -2.551 RESID 10 (E): H 8.710 8.710 8.864 -0.154 RESID 11 (V): N 121.500 121.500 120.136 1.364 RESID 11 (V): HA 3.220 3.220 3.826 -0.606 RESID 11 (V): C 177.320 177.320 177.543 -0.223 RESID 11 (V): CA 65.750 65.750 63.222 2.528 RESID 11 (V): CB 31.500 31.500 31.507 -0.007 RESID 11 (V): H 8.600 8.600 8.614 -0.014 RESID 12 (G): N 115.830 115.830 115.513 0.317 RESID 12 (G): C 173.830 173.830 174.447 -0.617 RESID 12 (G): CA 44.710 44.710 44.892 -0.182 RESID 12 (G): H 8.990 8.990 8.573 0.417 RESID 13 (E): N 121.780 121.780 121.168 0.612 RESID 13 (E): HA 4.340 4.340 4.400 -0.060 RESID 13 (E): C 175.460 175.460 175.380 0.080 RESID 13 (E): CA 56.960 56.960 55.941 1.019 RESID 13 (E): CB 31.710 31.710 30.715 0.995 RESID 13 (E): H 7.760 7.760 7.787 -0.027 RESID 14 (S): N 119.230 119.230 115.591 3.639 RESID 14 (S): HA 5.350 5.350 5.158 0.192 RESID 14 (S): C 173.600 173.600 173.761 -0.161 RESID 14 (S): CA 58.280 58.280 57.622 0.658 RESID 14 (S): CB 64.350 64.350 64.261 0.089 RESID 14 (S): H 8.650 8.650 8.389 0.261 RESID 15 (V): N 116.180 116.180 119.820 -3.640 RESID 15 (V): HA 5.010 5.010 4.825 0.185 RESID 15 (V): C 174.220 174.220 174.438 -0.218 RESID 15 (V): CA 58.810 58.810 59.749 -0.939 RESID 15 (V): CB 36.680 36.680 35.069 1.611 RESID 15 (V): H 8.920 8.920 9.021 -0.101 RESID 16 (T): N 116.710 116.710 118.315 -1.605 RESID 16 (T): HA 4.700 4.700 4.872 -0.172 RESID 16 (T): C 174.300 174.300 175.089 -0.789 RESID 16 (T): CA 61.850 61.850 61.109 0.741 RESID 16 (T): CB 70.070 70.070 69.727 0.343 RESID 16 (T): H 8.890 8.890 8.572 0.318 RESID 17 (V): N 127.930 127.930 127.388 0.542 RESID 17 (V): HA 3.850 3.850 3.739 0.111 RESID 17 (V): C 176.880 176.880 176.125 0.755 RESID 17 (V): CA 64.550 64.550 64.756 -0.206 RESID 17 (V): CB 30.690 30.690 31.596 -0.906 RESID 17 (V): H 8.820 8.820 9.072 -0.252 RESID 18 (M): N 124.420 124.420 125.303 -0.883 RESID 18 (M): HA 4.860 4.860 4.685 0.175 RESID 18 (M): C 175.360 175.360 175.921 -0.561 RESID 18 (M): CA 54.440 54.440 53.947 0.492 RESID 18 (M): CB 32.720 32.720 32.970 -0.250 RESID 18 (M): H 9.070 9.070 9.218 -0.148 RESID 19 (D): N 118.000 118.000 118.375 -0.375 RESID 19 (D): HA 5.000 5.000 4.739 0.261 RESID 19 (D): C 174.380 174.380 175.566 -1.186 RESID 19 (D): CA 53.280 53.280 53.452 -0.172 RESID 19 (D): CB 46.230 46.230 43.327 2.903 RESID 19 (D): H 7.380 7.380 7.678 -0.298 RESID 20 (G): N 107.900 107.900 110.293 -2.393 RESID 20 (G): CA 45.270 45.270 44.601 0.669 RESID 20 (G): H 8.280 8.280 8.067 0.213 RESID 21 (P): HA 4.170 4.170 4.363 -0.193 RESID 21 (P): C 177.580 177.580 176.292 1.288 RESID 21 (P): CA 64.400 64.400 64.612 -0.212 RESID 21 (P): CB 31.670 31.670 31.767 -0.097 RESID 22 (F): N 116.800 116.800 117.158 -0.358 RESID 22 (F): HA 4.720 4.720 4.623 0.097 RESID 22 (F): C 173.130 173.130 175.283 -2.153 RESID 22 (F): CA 56.140 56.140 56.545 -0.405 RESID 22 (F): CB 36.950 36.950 38.398 -1.448 RESID 22 (F): H 8.870 8.870 7.846 1.024 RESID 23 (A): N 120.160 120.160 122.161 -2.001 RESID 23 (A): HA 3.590 3.590 4.086 -0.496 RESID 23 (A): C 178.830 178.830 177.594 1.236 RESID 23 (A): CA 53.570 53.570 53.070 0.500 RESID 23 (A): CB 18.470 18.470 18.890 -0.420 RESID 23 (A): H 7.410 7.410 7.332 0.078 RESID 24 (T): N 114.390 114.390 113.240 1.150 RESID 24 (T): HA 4.060 4.060 3.807 0.253 RESID 24 (T): C 173.550 173.550 173.491 0.059 RESID 24 (T): CA 65.800 65.800 63.077 2.723 RESID 24 (T): CB 69.240 69.240 67.300 1.940 RESID 24 (T): H 9.140 9.140 8.915 0.225 RESID 25 (L): N 124.680 124.680 119.342 5.338 RESID 25 (L): HA 4.750 4.750 4.911 -0.161 RESID 25 (L): CA 53.630 53.630 51.685 1.945 RESID 25 (L): CB 40.310 40.310 45.785 -5.475 RESID 25 (L): H 8.090 8.090 7.574 0.516 RESID 26 (P): HA 5.150 5.150 4.500 0.650 RESID 26 (P): C 176.040 176.040 175.601 0.439 RESID 26 (P): CA 61.930 61.930 62.736 -0.806 RESID 26 (P): CB 32.390 32.390 31.650 0.740 RESID 27 (A): N 121.180 121.180 125.466 -4.286 RESID 27 (A): HA 5.020 5.020 4.755 0.265 RESID 27 (A): C 176.000 176.000 175.388 0.612 RESID 27 (A): CA 50.600 50.600 51.038 -0.439 RESID 27 (A): CB 24.120 24.120 22.942 1.178 RESID 27 (A): H 8.970 8.970 8.640 0.330 RESID 28 (T): N 113.950 113.950 116.731 -2.781 RESID 28 (T): HA 5.060 5.060 4.941 0.119 RESID 28 (T): C 174.890 174.890 174.119 0.771 RESID 28 (T): CA 60.810 60.810 61.316 -0.506 RESID 28 (T): CB 71.020 71.020 70.809 0.211 RESID 28 (T): H 7.960 7.960 8.309 -0.349 RESID 29 (I): N 125.420 125.420 129.230 -3.810 RESID 29 (I): HA 3.960 3.960 3.994 -0.034 RESID 29 (I): C 176.190 176.190 175.966 0.224 RESID 29 (I): CA 63.890 63.890 63.075 0.815 RESID 29 (I): CB 37.770 37.770 37.153 0.617 RESID 29 (I): H 8.940 8.940 8.505 0.435 RESID 30 (S): N 126.420 126.420 124.809 1.611 RESID 30 (S): HA 4.720 4.720 4.597 0.123 RESID 30 (S): C 173.780 173.780 174.009 -0.229 RESID 30 (S): CA 59.130 59.130 59.400 -0.270 RESID 30 (S): CB 64.890 64.890 64.438 0.452 RESID 30 (S): H 9.750 9.750 8.432 1.318 RESID 31 (E): N 120.570 120.570 119.493 1.077 RESID 31 (E): HA 4.510 4.510 4.555 -0.045 RESID 31 (E): C 173.520 173.520 174.050 -0.530 RESID 31 (E): CA 56.530 56.530 55.975 0.555 RESID 31 (E): CB 34.550 34.550 34.464 0.086 RESID 31 (E): H 7.980 7.980 7.711 0.269 RESID 32 (V): N 123.360 123.360 120.972 2.388 RESID 32 (V): HA 4.360 4.360 4.238 0.122 RESID 32 (V): C 174.100 174.100 173.849 0.251 RESID 32 (V): CA 61.990 61.990 60.394 1.596 RESID 32 (V): CB 34.960 34.960 35.018 -0.058 RESID 32 (V): H 8.920 8.920 8.350 0.570 RESID 33 (N): N 126.240 126.240 126.311 -0.071 RESID 33 (N): HA 5.100 5.100 5.049 0.051 RESID 33 (N): C 174.950 174.950 174.863 0.087 RESID 33 (N): CA 51.390 51.390 51.586 -0.196 RESID 33 (N): CB 38.510 38.510 38.358 0.152 RESID 33 (N): H 8.880 8.880 9.153 -0.273 RESID 34 (A): N 126.960 126.960 127.583 -0.623 RESID 34 (A): HA 4.130 4.130 4.355 -0.225 RESID 34 (A): C 179.800 179.800 179.619 0.181 RESID 34 (A): CA 55.630 55.630 54.672 0.958 RESID 34 (A): CB 18.640 18.640 18.779 -0.139 RESID 34 (A): H 9.120 9.120 8.990 0.130 RESID 35 (E): N 118.690 118.690 119.606 -0.916 RESID 35 (E): HA 4.060 4.060 4.114 -0.054 RESID 35 (E): C 177.960 177.960 177.951 0.009 RESID 35 (E): CA 59.730 59.730 58.761 0.969 RESID 35 (E): CB 29.330 29.330 29.738 -0.408 RESID 35 (E): H 8.710 8.710 8.340 0.370 RESID 36 (Q): N 113.480 113.480 115.766 -2.286 RESID 36 (Q): HA 4.290 4.290 4.488 -0.198 RESID 36 (Q): C 173.890 173.890 174.467 -0.577 RESID 36 (Q): CA 54.720 54.720 54.969 -0.249 RESID 36 (Q): CB 29.310 29.310 28.665 0.645 RESID 36 (Q): H 7.240 7.240 7.851 -0.612 RESID 37 (Q): N 116.180 116.180 114.437 1.743 RESID 37 (Q): HA 2.140 2.140 4.269 -2.129 RESID 37 (Q): C 174.570 174.570 175.140 -0.570 RESID 37 (Q): CA 56.610 56.610 57.255 -0.645 RESID 37 (Q): CB 25.740 25.740 26.287 -0.547 RESID 37 (Q): H 7.550 7.550 7.716 -0.166 RESID 38 (K): N 116.330 116.330 116.908 -0.578 RESID 38 (K): HA 5.010 5.010 4.499 0.511 RESID 38 (K): C 173.820 173.820 173.546 0.274 RESID 38 (K): CA 54.830 54.830 54.920 -0.090 RESID 38 (K): CB 37.800 37.800 36.925 0.875 RESID 38 (K): H 7.790 7.790 8.327 -0.537 RESID 39 (L): N 120.450 120.450 121.415 -0.965 RESID 39 (L): HA 5.040 5.040 4.392 0.648 RESID 39 (L): C 175.870 175.870 173.843 2.027 RESID 39 (L): CA 53.220 53.220 53.496 -0.276 RESID 39 (L): CB 46.580 46.580 46.013 0.567 RESID 39 (L): H 9.340 9.340 8.848 0.492 RESID 40 (K): N 120.660 120.660 123.133 -2.473 RESID 40 (K): HA 5.120 5.120 4.744 0.376 RESID 40 (K): C 176.120 176.120 174.707 1.413 RESID 40 (K): CA 55.820 55.820 54.740 1.080 RESID 40 (K): CB 34.380 34.380 35.773 -1.393 RESID 40 (K): H 8.590 8.590 9.015 -0.425 RESID 41 (V): N 117.680 117.680 121.755 -4.075 RESID 41 (V): HA 5.250 5.250 4.964 0.286 RESID 41 (V): C 173.490 173.490 172.902 0.588 RESID 41 (V): CA 57.650 57.650 59.240 -1.591 RESID 41 (V): CB 34.540 34.540 35.078 -0.538 RESID 41 (V): H 9.160 9.160 9.091 0.069 RESID 42 (L): N 120.900 120.900 125.302 -4.402 RESID 42 (L): HA 4.830 4.830 4.658 0.172 RESID 42 (L): C 176.810 176.810 174.372 2.438 RESID 42 (L): CA 53.340 53.340 53.309 0.031 RESID 42 (L): CB 43.290 43.290 44.892 -1.601 RESID 42 (L): H 8.970 8.970 8.867 0.103 RESID 43 (V): N 124.360 124.360 124.163 0.197 RESID 43 (V): HA 4.370 4.370 4.331 0.039 RESID 43 (V): C 174.820 174.820 174.336 0.484 RESID 43 (V): CA 60.450 60.450 60.782 -0.332 RESID 43 (V): CB 34.000 34.000 34.865 -0.865 RESID 43 (V): H 8.670 8.670 7.754 0.916 RESID 44 (S): N 121.390 121.390 122.021 -0.631 RESID 44 (S): HA 4.770 4.770 4.563 0.207 RESID 44 (S): C 173.610 173.610 173.343 0.267 RESID 44 (S): CA 57.440 57.440 57.596 -0.156 RESID 44 (S): CB 63.070 63.070 63.711 -0.641 RESID 44 (S): H 8.870 8.870 8.392 0.478 RESID 45 (I): N 126.730 126.730 125.736 0.994 RESID 45 (I): HA 4.220 4.220 4.258 -0.038 RESID 45 (I): CA 59.970 59.970 58.569 1.401 RESID 45 (I): CB 39.060 39.060 40.711 -1.651 RESID 45 (I): H 8.320 8.320 9.095 -0.775 RESID 46 (F): N 125.740 125.740 123.793 1.947 RESID 46 (F): HA 4.350 4.350 4.206 0.144 RESID 46 (F): C 176.020 176.020 176.619 -0.599 RESID 46 (F): CA 58.510 58.510 59.728 -1.218 RESID 46 (F): CB 37.070 37.070 37.991 -0.921 RESID 46 (F): H 9.050 9.050 8.512 0.537 RESID 47 (G): N 104.300 104.300 112.746 -8.446 RESID 47 (G): C 173.560 173.560 173.768 -0.208 RESID 47 (G): CA 45.550 45.550 45.140 0.410 RESID 47 (G): H 8.340 8.340 8.791 -0.451 RESID 48 (R): N 120.650 120.650 118.241 2.409 RESID 48 (R): HA 4.650 4.650 4.421 0.229 RESID 48 (R): CA 54.670 54.670 55.448 -0.778 RESID 48 (R): CB 31.910 31.910 34.249 -2.339 RESID 48 (R): H 7.870 7.870 8.672 -0.802 RESID 49 (E): N 126.100 126.100 125.595 0.505 RESID 49 (E): HA 4.660 4.660 5.176 -0.516 RESID 49 (E): C 176.320 176.320 175.978 0.342 RESID 49 (E): CA 56.740 56.740 55.359 1.381 RESID 49 (E): CB 30.290 30.290 32.312 -2.022 RESID 49 (E): H 8.790 8.790 8.649 0.141 RESID 50 (T): N 123.540 123.540 121.277 2.263 RESID 50 (T): HA 4.810 4.810 4.701 0.109 RESID 50 (T): CA 59.920 59.920 59.317 0.603 RESID 50 (T): CB 72.350 72.350 69.783 2.567 RESID 50 (T): H 9.110 9.110 8.162 0.948 RESID 51 (P): HA 5.330 5.330 4.300 1.030 RESID 51 (P): C 176.800 176.800 175.562 1.238 RESID 51 (P): CA 61.730 61.730 62.476 -0.746 RESID 51 (P): CB 32.110 32.110 32.306 -0.196 RESID 52 (V): N 123.010 123.010 122.552 0.458 RESID 52 (V): HA 4.270 4.270 4.296 -0.026 RESID 52 (V): C 173.750 173.750 174.296 -0.546 RESID 52 (V): CA 61.380 61.380 60.514 0.866 RESID 52 (V): CB 35.890 35.890 35.911 -0.021 RESID 52 (V): H 9.110 9.110 8.869 0.241 RESID 53 (E): N 126.730 126.730 126.133 0.597 RESID 53 (E): HA 5.200 5.200 4.516 0.684 RESID 53 (E): C 174.980 174.980 174.735 0.245 RESID 53 (E): CA 55.500 55.500 55.573 -0.073 RESID 53 (E): CB 31.410 31.410 31.176 0.234 RESID 53 (E): H 8.570 8.570 8.595 -0.025 RESID 54 (L): N 126.200 126.200 126.766 -0.566 RESID 54 (L): HA 5.010 5.010 4.808 0.202 RESID 54 (L): C 175.940 175.940 175.968 -0.028 RESID 54 (L): CA 53.400 53.400 53.001 0.399 RESID 54 (L): CB 47.360 47.360 46.709 0.651 RESID 54 (L): H 8.850 8.850 8.915 -0.065 RESID 55 (T): N 111.050 111.050 111.635 -0.585 RESID 55 (T): HA 5.210 5.210 4.395 0.815 RESID 55 (T): C 176.450 176.450 174.576 1.874 RESID 55 (T): CA 60.760 60.760 60.058 0.702 RESID 55 (T): CB 70.930 70.930 70.798 0.132 RESID 55 (T): H 9.140 9.140 8.275 0.865 RESID 56 (F): N 119.120 119.120 121.586 -2.466 RESID 56 (F): HA 4.150 4.150 3.964 0.186 RESID 56 (F): CA 58.570 58.570 60.661 -2.091 RESID 56 (F): CB 37.830 37.830 38.740 -0.910 RESID 56 (F): H 8.100 8.100 8.015 0.085 RESID 57 (G): N 103.400 103.400 112.361 -8.961 RESID 57 (G): C 174.880 174.880 175.135 -0.255 RESID 57 (G): CA 45.800 45.800 45.307 0.493 RESID 57 (G): H 8.360 8.360 8.614 -0.254 RESID 58 (Q): N 117.080 117.080 119.702 -2.622 RESID 58 (Q): HA 4.390 4.390 4.214 0.176 RESID 58 (Q): C 174.120 174.120 175.018 -0.898 RESID 58 (Q): CA 56.370 56.370 56.968 -0.598 RESID 58 (Q): CB 32.040 32.040 29.385 2.655 RESID 58 (Q): H 7.790 7.790 8.185 -0.395 RESID 59 (V): N 110.280 110.280 110.752 -0.472 RESID 59 (V): HA 5.250 5.250 5.355 -0.105 RESID 59 (V): C 173.600 173.600 174.211 -0.611 RESID 59 (V): CA 58.820 58.820 58.647 0.173 RESID 59 (V): CB 35.990 35.990 35.352 0.638 RESID 59 (V): H 7.350 7.350 7.224 0.126 RESID 60 (S): N 112.630 112.630 117.845 -5.215 RESID 60 (S): HA 4.910 4.910 4.978 -0.068 RESID 60 (S): C 173.830 173.830 174.345 -0.515 RESID 60 (S): CA 56.860 56.860 55.955 0.905 RESID 60 (S): CB 66.280 66.280 65.415 0.865 RESID 60 (S): H 8.510 8.510 8.490 0.020 RESID 61 (K): N 124.640 124.640 126.814 -2.174 RESID 61 (K): HA 4.610 4.610 4.424 0.186 RESID 61 (K): C 176.290 176.290 176.830 -0.540 RESID 61 (K): CA 57.470 57.470 56.771 0.699 RESID 61 (K): CB 33.560 33.560 33.185 0.375 RESID 61 (K): H 8.720 8.720 8.630 0.090 N HA C CA CB H RESID 3 (P): ----- 0.049 ----- 0.289 -0.089 ----- RESID 4 (V): 4.536 -0.373 0.981 0.451 0.923 0.335 RESID 5 (V): 3.554 -0.207 0.227 0.305 -2.414 0.207 RESID 6 (E): 2.417 -0.019 0.130 0.016 -0.146 0.211 RESID 7 (V): -3.462 -0.020 -0.790 -0.486 0.727 -0.239 RESID 8 (D): -0.768 -0.052 -0.218 0.914 -1.375 -0.026 RESID 9 (Y): -0.011 0.081 -1.825 -0.293 1.619 -0.883 RESID 10 (E): -0.052 0.050 -0.151 -1.004 -2.551 -0.154 RESID 11 (V): 1.364 -0.606 -0.223 2.528 -0.007 -0.014 RESID 12 (G): 0.317 ----- -0.617 -0.182 ----- 0.417 RESID 13 (E): 0.612 -0.060 0.080 1.019 0.995 -0.027 RESID 14 (S): 3.639 0.192 -0.161 0.658 0.089 0.261 RESID 15 (V): -3.640 0.185 -0.218 -0.939 1.611 -0.101 RESID 16 (T): -1.605 -0.172 -0.789 0.741 0.343 0.318 RESID 17 (V): 0.542 0.111 0.755 -0.206 -0.906 -0.252 RESID 18 (M): -0.883 0.175 -0.561 0.492 -0.250 -0.148 RESID 19 (D): -0.375 0.261 -1.186 -0.172 2.903 -0.298 RESID 20 (G): -2.393 ----- ----- 0.669 ----- 0.213 RESID 21 (P): ----- -0.193 1.288 -0.212 -0.097 ----- RESID 22 (F): -0.358 0.097 -2.153 -0.405 -1.448 1.024 RESID 23 (A): -2.001 -0.496 1.236 0.500 -0.420 0.078 RESID 24 (T): 1.150 0.253 0.059 2.723 1.940 0.225 RESID 25 (L): 5.338 -0.161 ----- 1.945 -5.475 0.516 RESID 26 (P): ----- 0.650 0.439 -0.806 0.740 ----- RESID 27 (A): -4.286 0.265 0.612 -0.439 1.178 0.330 RESID 28 (T): -2.781 0.119 0.771 -0.506 0.211 -0.349 RESID 29 (I): -3.810 -0.034 0.224 0.815 0.617 0.435 RESID 30 (S): 1.611 0.123 -0.229 -0.270 0.452 1.318 RESID 31 (E): 1.077 -0.045 -0.530 0.555 0.086 0.269 RESID 32 (V): 2.388 0.122 0.251 1.596 -0.058 0.570 RESID 33 (N): -0.071 0.051 0.087 -0.196 0.152 -0.273 RESID 34 (A): -0.623 -0.225 0.181 0.958 -0.139 0.130 RESID 35 (E): -0.916 -0.054 0.009 0.969 -0.408 0.370 RESID 36 (Q): -2.286 -0.198 -0.577 -0.249 0.645 -0.612 RESID 37 (Q): 1.743 -2.129 -0.570 -0.645 -0.547 -0.166 RESID 38 (K): -0.578 0.511 0.274 -0.090 0.875 -0.537 RESID 39 (L): -0.965 0.648 2.027 -0.276 0.567 0.492 RESID 40 (K): -2.473 0.376 1.413 1.080 -1.393 -0.425 RESID 41 (V): -4.075 0.286 0.588 -1.591 -0.538 0.069 RESID 42 (L): -4.402 0.172 2.438 0.031 -1.601 0.103 RESID 43 (V): 0.197 0.039 0.484 -0.332 -0.865 0.916 RESID 44 (S): -0.631 0.207 0.267 -0.156 -0.641 0.478 RESID 45 (I): 0.994 -0.038 ----- 1.401 -1.651 -0.775 RESID 46 (F): 1.947 0.144 -0.599 -1.218 -0.921 0.537 RESID 47 (G): -8.446 ----- -0.208 0.410 ----- -0.451 RESID 48 (R): 2.409 0.229 ----- -0.778 -2.339 -0.802 RESID 49 (E): 0.505 -0.516 0.342 1.381 -2.022 0.141 RESID 50 (T): 2.263 0.109 ----- 0.603 2.567 0.948 RESID 51 (P): ----- 1.030 1.238 -0.746 -0.196 ----- RESID 52 (V): 0.458 -0.026 -0.546 0.866 -0.021 0.241 RESID 53 (E): 0.597 0.684 0.245 -0.073 0.234 -0.025 RESID 54 (L): -0.566 0.202 -0.028 0.399 0.651 -0.065 RESID 55 (T): -0.585 0.815 1.874 0.702 0.132 0.865 RESID 56 (F): -2.466 0.186 ----- -2.091 -0.910 0.085 RESID 57 (G): -8.961 ----- -0.255 0.493 ----- -0.254 RESID 58 (Q): -2.622 0.176 -0.898 -0.598 2.655 -0.395 RESID 59 (V): -0.472 -0.105 -0.611 0.173 0.638 0.126 RESID 60 (S): -5.215 -0.068 -0.515 0.905 0.865 0.020 RESID 61 (K): -2.174 0.186 -0.540 0.699 0.375 0.090 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 55 Average Difference: 0.642 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 64 Average Difference: -0.094 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 52 Average Difference: -0.068 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 60 Average Difference: -0.147 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 56 Average Difference: 0.066 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 55 Average Difference: -0.092 +/- 0.456 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.654 0.016 RESID 2 (R): CA 54.250 54.250 54.726 -0.476 RESID 2 (R): CB 30.250 30.250 31.002 -0.752 RESID 3 (P): HA 4.490 4.490 4.478 0.012 RESID 3 (P): CA 63.170 63.170 62.811 0.359 RESID 3 (P): CB 32.120 32.120 32.350 -0.230 RESID 4 (V): N 121.160 121.160 122.611 -1.451 RESID 4 (V): HA 4.080 4.080 4.356 -0.276 RESID 4 (V): C 175.940 175.940 175.486 0.454 RESID 4 (V): CA 62.730 62.730 60.795 1.935 RESID 4 (V): CB 32.740 32.740 34.934 -2.194 RESID 4 (V): H 8.310 8.310 8.188 0.122 RESID 5 (V): N 123.660 123.660 121.745 1.915 RESID 5 (V): HA 4.200 4.200 4.382 -0.182 RESID 5 (V): C 175.520 175.520 175.770 -0.250 RESID 5 (V): CA 61.940 61.940 62.370 -0.430 RESID 5 (V): CB 33.130 33.130 32.022 1.108 RESID 5 (V): H 8.160 8.160 8.122 0.038 RESID 6 (E): N 125.610 125.610 121.778 3.832 RESID 6 (E): HA 4.330 4.330 4.250 0.080 RESID 6 (E): C 175.520 175.520 176.006 -0.486 RESID 6 (E): CA 56.560 56.560 56.039 0.521 RESID 6 (E): CB 30.160 30.160 31.212 -1.052 RESID 6 (E): H 8.530 8.530 7.894 0.636 RESID 7 (V): N 119.540 119.540 121.309 -1.769 RESID 7 (V): HA 4.170 4.170 3.801 0.369 RESID 7 (V): C 174.070 174.070 175.040 -0.970 RESID 7 (V): CA 61.230 61.230 62.658 -1.428 RESID 7 (V): CB 33.630 33.630 31.326 2.304 RESID 7 (V): H 8.030 8.030 8.451 -0.421 RESID 8 (D): N 123.880 123.880 118.913 4.967 RESID 8 (D): HA 4.630 4.630 4.780 -0.150 RESID 8 (D): C 174.090 174.090 174.491 -0.401 RESID 8 (D): CA 53.590 53.590 52.761 0.828 RESID 8 (D): CB 42.410 42.410 42.419 -0.009 RESID 8 (D): H 8.040 8.040 7.617 0.423 RESID 9 (Y): N 118.630 118.630 123.005 -4.375 RESID 9 (Y): HA 4.770 4.770 4.599 0.171 RESID 9 (Y): C 174.260 174.260 175.441 -1.181 RESID 9 (Y): CA 57.320 57.320 57.361 -0.041 RESID 9 (Y): CB 42.770 42.770 40.427 2.343 RESID 9 (Y): H 7.760 7.760 8.641 -0.881 RESID 10 (E): N 119.600 119.600 120.196 -0.596 RESID 10 (E): HA 4.690 4.690 4.718 -0.028 RESID 10 (E): C 175.220 175.220 175.629 -0.409 RESID 10 (E): CA 53.880 53.880 55.118 -1.238 RESID 10 (E): CB 30.730 30.730 32.248 -1.518 RESID 10 (E): H 8.710 8.710 8.566 0.144 RESID 11 (V): N 121.500 121.500 120.961 0.539 RESID 11 (V): HA 3.220 3.220 3.893 -0.673 RESID 11 (V): C 177.320 177.320 177.787 -0.467 RESID 11 (V): CA 65.750 65.750 63.035 2.715 RESID 11 (V): CB 31.500 31.500 31.283 0.217 RESID 11 (V): H 8.600 8.600 8.554 0.046 RESID 12 (G): N 115.830 115.830 116.027 -0.197 RESID 12 (G): C 173.830 173.830 174.617 -0.787 RESID 12 (G): CA 44.710 44.710 44.986 -0.276 RESID 12 (G): H 8.990 8.990 8.614 0.376 RESID 13 (E): N 121.780 121.780 120.814 0.966 RESID 13 (E): HA 4.340 4.340 4.506 -0.166 RESID 13 (E): C 175.460 175.460 175.201 0.259 RESID 13 (E): CA 56.960 56.960 55.816 1.145 RESID 13 (E): CB 31.710 31.710 30.794 0.916 RESID 13 (E): H 7.760 7.760 7.558 0.202 RESID 14 (S): N 119.230 119.230 115.627 3.603 RESID 14 (S): HA 5.350 5.350 5.347 0.003 RESID 14 (S): C 173.600 173.600 173.637 -0.037 RESID 14 (S): CA 58.280 58.280 56.948 1.332 RESID 14 (S): CB 64.350 64.350 64.544 -0.194 RESID 14 (S): H 8.650 8.650 8.480 0.170 RESID 15 (V): N 116.180 116.180 119.789 -3.609 RESID 15 (V): HA 5.010 5.010 4.866 0.144 RESID 15 (V): C 174.220 174.220 174.075 0.145 RESID 15 (V): CA 58.810 58.810 59.642 -0.832 RESID 15 (V): CB 36.680 36.680 34.999 1.681 RESID 15 (V): H 8.920 8.920 9.025 -0.105 RESID 16 (T): N 116.710 116.710 119.410 -2.700 RESID 16 (T): HA 4.700 4.700 4.828 -0.128 RESID 16 (T): C 174.300 174.300 174.746 -0.446 RESID 16 (T): CA 61.850 61.850 62.601 -0.751 RESID 16 (T): CB 70.070 70.070 69.976 0.094 RESID 16 (T): H 8.890 8.890 8.594 0.296 RESID 17 (V): N 127.930 127.930 126.337 1.593 RESID 17 (V): HA 3.850 3.850 3.739 0.111 RESID 17 (V): C 176.880 176.880 175.718 1.162 RESID 17 (V): CA 64.550 64.550 64.583 -0.033 RESID 17 (V): CB 30.690 30.690 31.494 -0.804 RESID 17 (V): H 8.820 8.820 8.887 -0.067 RESID 18 (M): N 124.420 124.420 126.004 -1.584 RESID 18 (M): HA 4.860 4.860 4.571 0.289 RESID 18 (M): C 175.360 175.360 175.646 -0.286 RESID 18 (M): CA 54.440 54.440 56.450 -2.010 RESID 18 (M): CB 32.720 32.720 33.705 -0.985 RESID 18 (M): H 9.070 9.070 9.078 -0.008 RESID 19 (D): N 118.000 118.000 118.844 -0.844 RESID 19 (D): HA 5.000 5.000 4.819 0.181 RESID 19 (D): C 174.380 174.380 175.733 -1.353 RESID 19 (D): CA 53.280 53.280 53.416 -0.136 RESID 19 (D): CB 46.230 46.230 43.239 2.991 RESID 19 (D): H 7.380 7.380 7.604 -0.224 RESID 20 (G): N 107.900 107.900 110.347 -2.447 RESID 20 (G): CA 45.270 45.270 44.633 0.637 RESID 20 (G): H 8.280 8.280 8.036 0.244 RESID 21 (P): HA 4.170 4.170 4.363 -0.193 RESID 21 (P): C 177.580 177.580 176.233 1.347 RESID 21 (P): CA 64.400 64.400 64.439 -0.039 RESID 21 (P): CB 31.670 31.670 31.683 -0.013 RESID 22 (F): N 116.800 116.800 117.416 -0.616 RESID 22 (F): HA 4.720 4.720 4.608 0.112 RESID 22 (F): C 173.130 173.130 175.400 -2.270 RESID 22 (F): CA 56.140 56.140 56.438 -0.298 RESID 22 (F): CB 36.950 36.950 38.225 -1.275 RESID 22 (F): H 8.870 8.870 7.718 1.152 RESID 23 (A): N 120.160 120.160 121.626 -1.466 RESID 23 (A): HA 3.590 3.590 4.138 -0.548 RESID 23 (A): C 178.830 178.830 178.081 0.749 RESID 23 (A): CA 53.570 53.570 53.293 0.277 RESID 23 (A): CB 18.470 18.470 19.063 -0.593 RESID 23 (A): H 7.410 7.410 7.316 0.094 RESID 24 (T): N 114.390 114.390 113.859 0.531 RESID 24 (T): HA 4.060 4.060 3.848 0.212 RESID 24 (T): C 173.550 173.550 173.324 0.226 RESID 24 (T): CA 65.800 65.800 63.358 2.442 RESID 24 (T): CB 69.240 69.240 66.983 2.257 RESID 24 (T): H 9.140 9.140 8.538 0.602 RESID 25 (L): N 124.680 124.680 119.887 4.793 RESID 25 (L): HA 4.750 4.750 4.841 -0.091 RESID 25 (L): CA 53.630 53.630 51.843 1.787 RESID 25 (L): CB 40.310 40.310 45.642 -5.332 RESID 25 (L): H 8.090 8.090 7.605 0.485 RESID 26 (P): HA 5.150 5.150 4.648 0.502 RESID 26 (P): C 176.040 176.040 175.559 0.481 RESID 26 (P): CA 61.930 61.930 62.645 -0.715 RESID 26 (P): CB 32.390 32.390 31.657 0.734 RESID 27 (A): N 121.180 121.180 125.544 -4.364 RESID 27 (A): HA 5.020 5.020 5.134 -0.114 RESID 27 (A): C 176.000 176.000 175.693 0.307 RESID 27 (A): CA 50.600 50.600 50.347 0.253 RESID 27 (A): CB 24.120 24.120 23.161 0.959 RESID 27 (A): H 8.970 8.970 9.006 -0.036 RESID 28 (T): N 113.950 113.950 116.784 -2.834 RESID 28 (T): HA 5.060 5.060 5.050 0.010 RESID 28 (T): C 174.890 174.890 174.466 0.424 RESID 28 (T): CA 60.810 60.810 61.343 -0.533 RESID 28 (T): CB 71.020 71.020 70.560 0.460 RESID 28 (T): H 7.960 7.960 8.458 -0.498 RESID 29 (I): N 125.420 125.420 129.826 -4.406 RESID 29 (I): HA 3.960 3.960 4.054 -0.094 RESID 29 (I): C 176.190 176.190 176.081 0.109 RESID 29 (I): CA 63.890 63.890 62.775 1.115 RESID 29 (I): CB 37.770 37.770 37.125 0.645 RESID 29 (I): H 8.940 8.940 8.455 0.485 RESID 30 (S): N 126.420 126.420 125.188 1.232 RESID 30 (S): HA 4.720 4.720 4.579 0.141 RESID 30 (S): C 173.780 173.780 174.058 -0.278 RESID 30 (S): CA 59.130 59.130 59.825 -0.695 RESID 30 (S): CB 64.890 64.890 64.262 0.628 RESID 30 (S): H 9.750 9.750 8.326 1.423 RESID 31 (E): N 120.570 120.570 120.273 0.297 RESID 31 (E): HA 4.510 4.510 4.529 -0.019 RESID 31 (E): C 173.520 173.520 173.842 -0.322 RESID 31 (E): CA 56.530 56.530 56.393 0.137 RESID 31 (E): CB 34.550 34.550 33.718 0.833 RESID 31 (E): H 7.980 7.980 7.634 0.346 RESID 32 (V): N 123.360 123.360 122.029 1.331 RESID 32 (V): HA 4.360 4.360 4.290 0.070 RESID 32 (V): C 174.100 174.100 173.757 0.343 RESID 32 (V): CA 61.990 61.990 60.254 1.736 RESID 32 (V): CB 34.960 34.960 34.853 0.106 RESID 32 (V): H 8.920 8.920 8.368 0.552 RESID 33 (N): N 126.240 126.240 125.140 1.100 RESID 33 (N): HA 5.100 5.100 5.016 0.084 RESID 33 (N): C 174.950 174.950 175.184 -0.234 RESID 33 (N): CA 51.390 51.390 52.119 -0.729 RESID 33 (N): CB 38.510 38.510 39.163 -0.653 RESID 33 (N): H 8.880 8.880 9.200 -0.320 RESID 34 (A): N 126.960 126.960 127.707 -0.747 RESID 34 (A): HA 4.130 4.130 4.299 -0.169 RESID 34 (A): C 179.800 179.800 179.513 0.287 RESID 34 (A): CA 55.630 55.630 54.689 0.941 RESID 34 (A): CB 18.640 18.640 18.799 -0.159 RESID 34 (A): H 9.120 9.120 8.962 0.158 RESID 35 (E): N 118.690 118.690 119.440 -0.750 RESID 35 (E): HA 4.060 4.060 4.079 -0.019 RESID 35 (E): C 177.960 177.960 177.842 0.118 RESID 35 (E): CA 59.730 59.730 58.922 0.808 RESID 35 (E): CB 29.330 29.330 29.516 -0.186 RESID 35 (E): H 8.710 8.710 8.656 0.054 RESID 36 (Q): N 113.480 113.480 115.401 -1.921 RESID 36 (Q): HA 4.290 4.290 4.584 -0.294 RESID 36 (Q): C 173.890 173.890 174.546 -0.656 RESID 36 (Q): CA 54.720 54.720 54.666 0.054 RESID 36 (Q): CB 29.310 29.310 28.426 0.884 RESID 36 (Q): H 7.240 7.240 7.732 -0.492 RESID 37 (Q): N 116.180 116.180 115.768 0.412 RESID 37 (Q): HA 2.140 2.140 4.214 -2.074 RESID 37 (Q): C 174.570 174.570 175.447 -0.877 RESID 37 (Q): CA 56.610 56.610 57.235 -0.625 RESID 37 (Q): CB 25.740 25.740 26.512 -0.772 RESID 37 (Q): H 7.550 7.550 7.792 -0.242 RESID 38 (K): N 116.330 116.330 117.148 -0.818 RESID 38 (K): HA 5.010 5.010 4.610 0.400 RESID 38 (K): C 173.820 173.820 173.703 0.117 RESID 38 (K): CA 54.830 54.830 55.084 -0.253 RESID 38 (K): CB 37.800 37.800 36.783 1.017 RESID 38 (K): H 7.790 7.790 8.416 -0.626 RESID 39 (L): N 120.450 120.450 121.882 -1.432 RESID 39 (L): HA 5.040 5.040 4.453 0.587 RESID 39 (L): C 175.870 175.870 173.817 2.053 RESID 39 (L): CA 53.220 53.220 53.604 -0.384 RESID 39 (L): CB 46.580 46.580 46.226 0.354 RESID 39 (L): H 9.340 9.340 9.050 0.290 RESID 40 (K): N 120.660 120.660 123.157 -2.497 RESID 40 (K): HA 5.120 5.120 4.752 0.368 RESID 40 (K): C 176.120 176.120 175.136 0.984 RESID 40 (K): CA 55.820 55.820 54.575 1.246 RESID 40 (K): CB 34.380 34.380 35.357 -0.977 RESID 40 (K): H 8.590 8.590 8.967 -0.377 RESID 41 (V): N 117.680 117.680 120.072 -2.392 RESID 41 (V): HA 5.250 5.250 4.998 0.252 RESID 41 (V): C 173.490 173.490 173.129 0.361 RESID 41 (V): CA 57.650 57.650 59.663 -2.013 RESID 41 (V): CB 34.540 34.540 36.057 -1.517 RESID 41 (V): H 9.160 9.160 9.000 0.160 RESID 42 (L): N 120.900 120.900 122.133 -1.233 RESID 42 (L): HA 4.830 4.830 4.657 0.173 RESID 42 (L): C 176.810 176.810 174.280 2.530 RESID 42 (L): CA 53.340 53.340 52.854 0.486 RESID 42 (L): CB 43.290 43.290 44.647 -1.357 RESID 42 (L): H 8.970 8.970 8.951 0.019 RESID 43 (V): N 124.360 124.360 125.226 -0.866 RESID 43 (V): HA 4.370 4.370 4.275 0.095 RESID 43 (V): C 174.820 174.820 174.286 0.534 RESID 43 (V): CA 60.450 60.450 59.813 0.637 RESID 43 (V): CB 34.000 34.000 34.577 -0.577 RESID 43 (V): H 8.670 8.670 8.032 0.638 RESID 44 (S): N 121.390 121.390 124.059 -2.669 RESID 44 (S): HA 4.770 4.770 4.602 0.168 RESID 44 (S): C 173.610 173.610 173.417 0.193 RESID 44 (S): CA 57.440 57.440 58.086 -0.646 RESID 44 (S): CB 63.070 63.070 63.504 -0.434 RESID 44 (S): H 8.870 8.870 8.452 0.418 RESID 45 (I): N 126.730 126.730 124.665 2.065 RESID 45 (I): HA 4.220 4.220 4.223 -0.003 RESID 45 (I): CA 59.970 59.970 59.962 0.008 RESID 45 (I): CB 39.060 39.060 40.953 -1.893 RESID 45 (I): H 8.320 8.320 9.087 -0.767 RESID 46 (F): N 125.740 125.740 124.174 1.566 RESID 46 (F): HA 4.350 4.350 4.195 0.155 RESID 46 (F): C 176.020 176.020 176.759 -0.739 RESID 46 (F): CA 58.510 58.510 59.778 -1.268 RESID 46 (F): CB 37.070 37.070 38.022 -0.952 RESID 46 (F): H 9.050 9.050 8.498 0.552 RESID 47 (G): N 104.300 104.300 112.565 -8.265 RESID 47 (G): C 173.560 173.560 173.697 -0.137 RESID 47 (G): CA 45.550 45.550 45.093 0.457 RESID 47 (G): H 8.340 8.340 8.762 -0.422 RESID 48 (R): N 120.650 120.650 118.231 2.419 RESID 48 (R): HA 4.650 4.650 4.427 0.223 RESID 48 (R): CA 54.670 54.670 55.466 -0.796 RESID 48 (R): CB 31.910 31.910 34.395 -2.485 RESID 48 (R): H 7.870 7.870 8.639 -0.769 RESID 49 (E): N 126.100 126.100 125.539 0.561 RESID 49 (E): HA 4.660 4.660 5.281 -0.621 RESID 49 (E): C 176.320 176.320 175.858 0.462 RESID 49 (E): CA 56.740 56.740 55.344 1.396 RESID 49 (E): CB 30.290 30.290 32.596 -2.306 RESID 49 (E): H 8.790 8.790 8.676 0.114 RESID 50 (T): N 123.540 123.540 120.900 2.640 RESID 50 (T): HA 4.810 4.810 4.702 0.108 RESID 50 (T): CA 59.920 59.920 59.156 0.764 RESID 50 (T): CB 72.350 72.350 70.327 2.023 RESID 50 (T): H 9.110 9.110 8.062 1.048 RESID 51 (P): HA 5.330 5.330 4.467 0.863 RESID 51 (P): C 176.800 176.800 175.705 1.095 RESID 51 (P): CA 61.730 61.730 62.527 -0.797 RESID 51 (P): CB 32.110 32.110 32.339 -0.229 RESID 52 (V): N 123.010 123.010 122.782 0.228 RESID 52 (V): HA 4.270 4.270 4.325 -0.055 RESID 52 (V): C 173.750 173.750 174.474 -0.724 RESID 52 (V): CA 61.380 61.380 60.918 0.462 RESID 52 (V): CB 35.890 35.890 35.468 0.422 RESID 52 (V): H 9.110 9.110 8.950 0.160 RESID 53 (E): N 126.730 126.730 126.628 0.102 RESID 53 (E): HA 5.200 5.200 4.472 0.728 RESID 53 (E): C 174.980 174.980 174.952 0.028 RESID 53 (E): CA 55.500 55.500 55.925 -0.424 RESID 53 (E): CB 31.410 31.410 30.951 0.459 RESID 53 (E): H 8.570 8.570 8.629 -0.059 RESID 54 (L): N 126.200 126.200 126.474 -0.274 RESID 54 (L): HA 5.010 5.010 4.767 0.243 RESID 54 (L): C 175.940 175.940 175.715 0.225 RESID 54 (L): CA 53.400 53.400 53.453 -0.053 RESID 54 (L): CB 47.360 47.360 47.264 0.096 RESID 54 (L): H 8.850 8.850 8.976 -0.126 RESID 55 (T): N 111.050 111.050 111.160 -0.110 RESID 55 (T): HA 5.210 5.210 4.550 0.660 RESID 55 (T): C 176.450 176.450 174.763 1.687 RESID 55 (T): CA 60.760 60.760 59.750 1.010 RESID 55 (T): CB 70.930 70.930 71.108 -0.178 RESID 55 (T): H 9.140 9.140 7.865 1.275 RESID 56 (F): N 119.120 119.120 120.975 -1.855 RESID 56 (F): HA 4.150 4.150 4.091 0.059 RESID 56 (F): CA 58.570 58.570 60.533 -1.963 RESID 56 (F): CB 37.830 37.830 38.924 -1.094 RESID 56 (F): H 8.100 8.100 8.154 -0.054 RESID 57 (G): N 103.400 103.400 111.699 -8.299 RESID 57 (G): C 174.880 174.880 175.267 -0.387 RESID 57 (G): CA 45.800 45.800 45.617 0.183 RESID 57 (G): H 8.360 8.360 8.733 -0.373 RESID 58 (Q): N 117.080 117.080 119.425 -2.345 RESID 58 (Q): HA 4.390 4.390 4.162 0.228 RESID 58 (Q): C 174.120 174.120 174.804 -0.684 RESID 58 (Q): CA 56.370 56.370 56.901 -0.531 RESID 58 (Q): CB 32.040 32.040 29.355 2.686 RESID 58 (Q): H 7.790 7.790 8.014 -0.224 RESID 59 (V): N 110.280 110.280 111.250 -0.970 RESID 59 (V): HA 5.250 5.250 5.262 -0.012 RESID 59 (V): C 173.600 173.600 174.676 -1.076 RESID 59 (V): CA 58.820 58.820 58.933 -0.113 RESID 59 (V): CB 35.990 35.990 35.002 0.988 RESID 59 (V): H 7.350 7.350 7.142 0.208 RESID 60 (S): N 112.630 112.630 118.798 -6.168 RESID 60 (S): HA 4.910 4.910 4.823 0.087 RESID 60 (S): C 173.830 173.830 174.286 -0.456 RESID 60 (S): CA 56.860 56.860 56.215 0.645 RESID 60 (S): CB 66.280 66.280 64.673 1.607 RESID 60 (S): H 8.510 8.510 8.670 -0.160 RESID 61 (K): N 124.640 124.640 126.416 -1.776 RESID 61 (K): HA 4.610 4.610 4.335 0.275 RESID 61 (K): C 176.290 176.290 176.321 -0.031 RESID 61 (K): CA 57.470 57.470 57.047 0.423 RESID 61 (K): CB 33.560 33.560 33.279 0.281 RESID 61 (K): H 8.720 8.720 8.695 0.025 N HA C CA CB H RESID 3 (P): ----- 0.012 ----- 0.359 -0.230 ----- RESID 4 (V): -1.451 -0.276 0.454 1.935 -2.194 0.122 RESID 5 (V): 1.915 -0.182 -0.250 -0.430 1.108 0.038 RESID 6 (E): 3.832 0.080 -0.486 0.521 -1.052 0.636 RESID 7 (V): -1.769 0.369 -0.970 -1.428 2.304 -0.421 RESID 8 (D): 4.967 -0.150 -0.401 0.828 -0.009 0.423 RESID 9 (Y): -4.375 0.171 -1.181 -0.041 2.343 -0.881 RESID 10 (E): -0.596 -0.028 -0.409 -1.238 -1.518 0.144 RESID 11 (V): 0.539 -0.673 -0.467 2.715 0.217 0.046 RESID 12 (G): -0.197 ----- -0.787 -0.276 ----- 0.376 RESID 13 (E): 0.966 -0.166 0.259 1.145 0.916 0.202 RESID 14 (S): 3.603 0.003 -0.037 1.332 -0.194 0.170 RESID 15 (V): -3.609 0.144 0.145 -0.832 1.681 -0.105 RESID 16 (T): -2.700 -0.128 -0.446 -0.751 0.094 0.296 RESID 17 (V): 1.593 0.111 1.162 -0.033 -0.804 -0.067 RESID 18 (M): -1.584 0.289 -0.286 -2.010 -0.985 -0.008 RESID 19 (D): -0.844 0.181 -1.353 -0.136 2.991 -0.224 RESID 20 (G): -2.447 ----- ----- 0.637 ----- 0.244 RESID 21 (P): ----- -0.193 1.347 -0.039 -0.013 ----- RESID 22 (F): -0.616 0.112 -2.270 -0.298 -1.275 1.152 RESID 23 (A): -1.466 -0.548 0.749 0.277 -0.593 0.094 RESID 24 (T): 0.531 0.212 0.226 2.442 2.257 0.602 RESID 25 (L): 4.793 -0.091 ----- 1.787 -5.332 0.485 RESID 26 (P): ----- 0.502 0.481 -0.715 0.734 ----- RESID 27 (A): -4.364 -0.114 0.307 0.253 0.959 -0.036 RESID 28 (T): -2.834 0.010 0.424 -0.533 0.460 -0.498 RESID 29 (I): -4.406 -0.094 0.109 1.115 0.645 0.485 RESID 30 (S): 1.232 0.141 -0.278 -0.695 0.628 1.423 RESID 31 (E): 0.297 -0.019 -0.322 0.137 0.833 0.346 RESID 32 (V): 1.331 0.070 0.343 1.736 0.106 0.552 RESID 33 (N): 1.100 0.084 -0.234 -0.729 -0.653 -0.320 RESID 34 (A): -0.747 -0.169 0.287 0.941 -0.159 0.158 RESID 35 (E): -0.750 -0.019 0.118 0.808 -0.186 0.054 RESID 36 (Q): -1.921 -0.294 -0.656 0.054 0.884 -0.492 RESID 37 (Q): 0.412 -2.074 -0.877 -0.625 -0.772 -0.242 RESID 38 (K): -0.818 0.400 0.117 -0.253 1.017 -0.626 RESID 39 (L): -1.432 0.587 2.053 -0.384 0.354 0.290 RESID 40 (K): -2.497 0.368 0.984 1.246 -0.977 -0.377 RESID 41 (V): -2.392 0.252 0.361 -2.013 -1.517 0.160 RESID 42 (L): -1.233 0.173 2.530 0.486 -1.357 0.019 RESID 43 (V): -0.866 0.095 0.534 0.637 -0.577 0.638 RESID 44 (S): -2.669 0.168 0.193 -0.646 -0.434 0.418 RESID 45 (I): 2.065 -0.003 ----- 0.008 -1.893 -0.767 RESID 46 (F): 1.566 0.155 -0.739 -1.268 -0.952 0.552 RESID 47 (G): -8.265 ----- -0.137 0.457 ----- -0.422 RESID 48 (R): 2.419 0.223 ----- -0.796 -2.485 -0.769 RESID 49 (E): 0.561 -0.621 0.462 1.396 -2.306 0.114 RESID 50 (T): 2.640 0.108 ----- 0.764 2.023 1.048 RESID 51 (P): ----- 0.863 1.095 -0.797 -0.229 ----- RESID 52 (V): 0.228 -0.055 -0.724 0.462 0.422 0.160 RESID 53 (E): 0.102 0.728 0.028 -0.424 0.459 -0.059 RESID 54 (L): -0.274 0.243 0.225 -0.053 0.096 -0.126 RESID 55 (T): -0.110 0.660 1.687 1.010 -0.178 1.275 RESID 56 (F): -1.855 0.059 ----- -1.963 -1.094 -0.054 RESID 57 (G): -8.299 ----- -0.387 0.183 ----- -0.373 RESID 58 (Q): -2.345 0.228 -0.684 -0.531 2.686 -0.224 RESID 59 (V): -0.970 -0.012 -1.076 -0.113 0.988 0.208 RESID 60 (S): -6.168 0.087 -0.456 0.645 1.607 -0.160 RESID 61 (K): -1.776 0.275 -0.031 0.423 0.281 0.025 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 55 Average Difference: 0.763 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 64 Average Difference: -0.077 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 52 Average Difference: -0.014 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 60 Average Difference: -0.104 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.434 ppm Count: 56 Average Difference: 0.029 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 55 Average Difference: -0.104 +/- 0.484 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.267 0.403 RESID 2 (R): CA 54.250 54.250 55.879 -1.629 RESID 2 (R): CB 30.250 30.250 29.264 0.986 RESID 3 (P): HA 4.490 4.490 4.500 -0.010 RESID 3 (P): CA 63.170 63.170 62.778 0.392 RESID 3 (P): CB 32.120 32.120 32.552 -0.432 RESID 4 (V): N 121.160 121.160 122.729 -1.569 RESID 4 (V): HA 4.080 4.080 4.299 -0.219 RESID 4 (V): C 175.940 175.940 175.140 0.800 RESID 4 (V): CA 62.730 62.730 61.918 0.812 RESID 4 (V): CB 32.740 32.740 33.079 -0.339 RESID 4 (V): H 8.310 8.310 8.170 0.140 RESID 5 (V): N 123.660 123.660 124.167 -0.507 RESID 5 (V): HA 4.200 4.200 4.538 -0.338 RESID 5 (V): C 175.520 175.520 175.145 0.375 RESID 5 (V): CA 61.940 61.940 60.387 1.553 RESID 5 (V): CB 33.130 33.130 33.436 -0.306 RESID 5 (V): H 8.160 8.160 8.221 -0.061 RESID 6 (E): N 125.610 125.610 121.389 4.221 RESID 6 (E): HA 4.330 4.330 4.558 -0.228 RESID 6 (E): C 175.520 175.520 175.819 -0.299 RESID 6 (E): CA 56.560 56.560 55.813 0.747 RESID 6 (E): CB 30.160 30.160 30.655 -0.495 RESID 6 (E): H 8.530 8.530 8.357 0.173 RESID 7 (V): N 119.540 119.540 123.503 -3.963 RESID 7 (V): HA 4.170 4.170 4.144 0.026 RESID 7 (V): C 174.070 174.070 175.252 -1.182 RESID 7 (V): CA 61.230 61.230 62.127 -0.897 RESID 7 (V): CB 33.630 33.630 32.145 1.485 RESID 7 (V): H 8.030 8.030 8.306 -0.276 RESID 8 (D): N 123.880 123.880 126.058 -2.178 RESID 8 (D): HA 4.630 4.630 4.765 -0.135 RESID 8 (D): C 174.090 174.090 174.322 -0.232 RESID 8 (D): CA 53.590 53.590 52.199 1.391 RESID 8 (D): CB 42.410 42.410 44.592 -2.182 RESID 8 (D): H 8.040 8.040 8.214 -0.174 RESID 9 (Y): N 118.630 118.630 118.996 -0.366 RESID 9 (Y): HA 4.770 4.770 4.678 0.092 RESID 9 (Y): C 174.260 174.260 176.049 -1.789 RESID 9 (Y): CA 57.320 57.320 57.641 -0.321 RESID 9 (Y): CB 42.770 42.770 40.802 1.968 RESID 9 (Y): H 7.760 7.760 8.785 -1.025 RESID 10 (E): N 119.600 119.600 120.414 -0.814 RESID 10 (E): HA 4.690 4.690 4.661 0.029 RESID 10 (E): C 175.220 175.220 175.295 -0.075 RESID 10 (E): CA 53.880 53.880 54.531 -0.651 RESID 10 (E): CB 30.730 30.730 32.904 -2.174 RESID 10 (E): H 8.710 8.710 8.751 -0.041 RESID 11 (V): N 121.500 121.500 119.600 1.900 RESID 11 (V): HA 3.220 3.220 4.103 -0.883 RESID 11 (V): C 177.320 177.320 177.723 -0.403 RESID 11 (V): CA 65.750 65.750 63.346 2.404 RESID 11 (V): CB 31.500 31.500 31.631 -0.131 RESID 11 (V): H 8.600 8.600 8.514 0.086 RESID 12 (G): N 115.830 115.830 116.005 -0.175 RESID 12 (G): C 173.830 173.830 173.949 -0.119 RESID 12 (G): CA 44.710 44.710 44.782 -0.072 RESID 12 (G): H 8.990 8.990 8.854 0.136 RESID 13 (E): N 121.780 121.780 120.804 0.976 RESID 13 (E): HA 4.340 4.340 4.577 -0.237 RESID 13 (E): C 175.460 175.460 175.398 0.062 RESID 13 (E): CA 56.960 56.960 55.508 1.452 RESID 13 (E): CB 31.710 31.710 31.291 0.419 RESID 13 (E): H 7.760 7.760 7.652 0.108 RESID 14 (S): N 119.230 119.230 116.663 2.567 RESID 14 (S): HA 5.350 5.350 5.650 -0.300 RESID 14 (S): C 173.600 173.600 173.856 -0.256 RESID 14 (S): CA 58.280 58.280 57.181 1.099 RESID 14 (S): CB 64.350 64.350 64.538 -0.188 RESID 14 (S): H 8.650 8.650 8.582 0.068 RESID 15 (V): N 116.180 116.180 119.539 -3.359 RESID 15 (V): HA 5.010 5.010 4.709 0.301 RESID 15 (V): C 174.220 174.220 174.275 -0.055 RESID 15 (V): CA 58.810 58.810 59.547 -0.737 RESID 15 (V): CB 36.680 36.680 34.720 1.960 RESID 15 (V): H 8.920 8.920 9.011 -0.091 RESID 16 (T): N 116.710 116.710 118.312 -1.602 RESID 16 (T): HA 4.700 4.700 4.818 -0.118 RESID 16 (T): C 174.300 174.300 174.770 -0.470 RESID 16 (T): CA 61.850 61.850 62.560 -0.710 RESID 16 (T): CB 70.070 70.070 69.935 0.135 RESID 16 (T): H 8.890 8.890 8.745 0.145 RESID 17 (V): N 127.930 127.930 127.587 0.343 RESID 17 (V): HA 3.850 3.850 3.772 0.078 RESID 17 (V): C 176.880 176.880 175.843 1.037 RESID 17 (V): CA 64.550 64.550 64.682 -0.132 RESID 17 (V): CB 30.690 30.690 31.677 -0.987 RESID 17 (V): H 8.820 8.820 9.014 -0.194 RESID 18 (M): N 124.420 124.420 125.244 -0.824 RESID 18 (M): HA 4.860 4.860 4.690 0.170 RESID 18 (M): C 175.360 175.360 175.827 -0.467 RESID 18 (M): CA 54.440 54.440 54.496 -0.056 RESID 18 (M): CB 32.720 32.720 33.119 -0.399 RESID 18 (M): H 9.070 9.070 8.245 0.825 RESID 19 (D): N 118.000 118.000 119.179 -1.179 RESID 19 (D): HA 5.000 5.000 4.787 0.213 RESID 19 (D): C 174.380 174.380 176.024 -1.644 RESID 19 (D): CA 53.280 53.280 53.747 -0.467 RESID 19 (D): CB 46.230 46.230 42.882 3.348 RESID 19 (D): H 7.380 7.380 7.663 -0.283 RESID 20 (G): N 107.900 107.900 111.086 -3.186 RESID 20 (G): CA 45.270 45.270 44.540 0.730 RESID 20 (G): H 8.280 8.280 7.996 0.284 RESID 21 (P): HA 4.170 4.170 4.380 -0.210 RESID 21 (P): C 177.580 177.580 176.423 1.157 RESID 21 (P): CA 64.400 64.400 64.462 -0.062 RESID 21 (P): CB 31.670 31.670 31.686 -0.016 RESID 22 (F): N 116.800 116.800 117.424 -0.624 RESID 22 (F): HA 4.720 4.720 4.612 0.108 RESID 22 (F): C 173.130 173.130 175.496 -2.366 RESID 22 (F): CA 56.140 56.140 55.733 0.407 RESID 22 (F): CB 36.950 36.950 37.784 -0.834 RESID 22 (F): H 8.870 8.870 7.548 1.322 RESID 23 (A): N 120.160 120.160 121.504 -1.344 RESID 23 (A): HA 3.590 3.590 4.038 -0.448 RESID 23 (A): C 178.830 178.830 177.902 0.928 RESID 23 (A): CA 53.570 53.570 53.275 0.295 RESID 23 (A): CB 18.470 18.470 19.087 -0.617 RESID 23 (A): H 7.410 7.410 7.280 0.130 RESID 24 (T): N 114.390 114.390 112.465 1.925 RESID 24 (T): HA 4.060 4.060 3.888 0.172 RESID 24 (T): C 173.550 173.550 173.396 0.154 RESID 24 (T): CA 65.800 65.800 63.500 2.300 RESID 24 (T): CB 69.240 69.240 66.624 2.616 RESID 24 (T): H 9.140 9.140 8.673 0.467 RESID 25 (L): N 124.680 124.680 119.423 5.257 RESID 25 (L): HA 4.750 4.750 4.837 -0.087 RESID 25 (L): CA 53.630 53.630 51.813 1.817 RESID 25 (L): CB 40.310 40.310 45.708 -5.398 RESID 25 (L): H 8.090 8.090 7.599 0.491 RESID 26 (P): HA 5.150 5.150 4.712 0.438 RESID 26 (P): C 176.040 176.040 175.728 0.312 RESID 26 (P): CA 61.930 61.930 62.532 -0.602 RESID 26 (P): CB 32.390 32.390 31.949 0.441 RESID 27 (A): N 121.180 121.180 123.975 -2.795 RESID 27 (A): HA 5.020 5.020 4.707 0.313 RESID 27 (A): C 176.000 176.000 175.555 0.445 RESID 27 (A): CA 50.600 50.600 50.945 -0.345 RESID 27 (A): CB 24.120 24.120 22.889 1.231 RESID 27 (A): H 8.970 8.970 8.784 0.186 RESID 28 (T): N 113.950 113.950 117.032 -3.082 RESID 28 (T): HA 5.060 5.060 5.135 -0.075 RESID 28 (T): C 174.890 174.890 174.379 0.511 RESID 28 (T): CA 60.810 60.810 61.527 -0.717 RESID 28 (T): CB 71.020 71.020 70.606 0.414 RESID 28 (T): H 7.960 7.960 8.530 -0.570 RESID 29 (I): N 125.420 125.420 129.164 -3.744 RESID 29 (I): HA 3.960 3.960 4.049 -0.089 RESID 29 (I): C 176.190 176.190 175.993 0.197 RESID 29 (I): CA 63.890 63.890 62.907 0.983 RESID 29 (I): CB 37.770 37.770 37.083 0.687 RESID 29 (I): H 8.940 8.940 9.174 -0.234 RESID 30 (S): N 126.420 126.420 124.612 1.808 RESID 30 (S): HA 4.720 4.720 4.510 0.210 RESID 30 (S): C 173.780 173.780 174.116 -0.336 RESID 30 (S): CA 59.130 59.130 59.099 0.031 RESID 30 (S): CB 64.890 64.890 64.250 0.640 RESID 30 (S): H 9.750 9.750 8.428 1.322 RESID 31 (E): N 120.570 120.570 119.851 0.719 RESID 31 (E): HA 4.510 4.510 4.574 -0.064 RESID 31 (E): C 173.520 173.520 174.115 -0.595 RESID 31 (E): CA 56.530 56.530 55.779 0.751 RESID 31 (E): CB 34.550 34.550 34.462 0.089 RESID 31 (E): H 7.980 7.980 7.635 0.345 RESID 32 (V): N 123.360 123.360 121.486 1.874 RESID 32 (V): HA 4.360 4.360 4.294 0.066 RESID 32 (V): C 174.100 174.100 173.947 0.153 RESID 32 (V): CA 61.990 61.990 60.569 1.421 RESID 32 (V): CB 34.960 34.960 34.885 0.075 RESID 32 (V): H 8.920 8.920 8.440 0.480 RESID 33 (N): N 126.240 126.240 127.404 -1.164 RESID 33 (N): HA 5.100 5.100 5.074 0.026 RESID 33 (N): C 174.950 174.950 174.875 0.075 RESID 33 (N): CA 51.390 51.390 51.714 -0.324 RESID 33 (N): CB 38.510 38.510 39.077 -0.567 RESID 33 (N): H 8.880 8.880 9.283 -0.403 RESID 34 (A): N 126.960 126.960 128.610 -1.650 RESID 34 (A): HA 4.130 4.130 4.191 -0.061 RESID 34 (A): C 179.800 179.800 179.183 0.617 RESID 34 (A): CA 55.630 55.630 55.161 0.469 RESID 34 (A): CB 18.640 18.640 18.784 -0.144 RESID 34 (A): H 9.120 9.120 8.721 0.399 RESID 35 (E): N 118.690 118.690 119.124 -0.434 RESID 35 (E): HA 4.060 4.060 4.063 -0.003 RESID 35 (E): C 177.960 177.960 177.598 0.362 RESID 35 (E): CA 59.730 59.730 58.921 0.809 RESID 35 (E): CB 29.330 29.330 28.689 0.641 RESID 35 (E): H 8.710 8.710 8.884 -0.174 RESID 36 (Q): N 113.480 113.480 115.580 -2.100 RESID 36 (Q): HA 4.290 4.290 4.524 -0.234 RESID 36 (Q): C 173.890 173.890 174.709 -0.819 RESID 36 (Q): CA 54.720 54.720 54.949 -0.229 RESID 36 (Q): CB 29.310 29.310 28.751 0.559 RESID 36 (Q): H 7.240 7.240 7.829 -0.589 RESID 37 (Q): N 116.180 116.180 116.042 0.138 RESID 37 (Q): HA 2.140 2.140 4.153 -2.013 RESID 37 (Q): C 174.570 174.570 175.178 -0.608 RESID 37 (Q): CA 56.610 56.610 57.018 -0.408 RESID 37 (Q): CB 25.740 25.740 26.381 -0.641 RESID 37 (Q): H 7.550 7.550 8.094 -0.544 RESID 38 (K): N 116.330 116.330 118.270 -1.940 RESID 38 (K): HA 5.010 5.010 4.671 0.339 RESID 38 (K): C 173.820 173.820 174.314 -0.494 RESID 38 (K): CA 54.830 54.830 55.162 -0.332 RESID 38 (K): CB 37.800 37.800 35.396 2.404 RESID 38 (K): H 7.790 7.790 8.567 -0.777 RESID 39 (L): N 120.450 120.450 126.181 -5.731 RESID 39 (L): HA 5.040 5.040 4.358 0.682 RESID 39 (L): C 175.870 175.870 174.384 1.486 RESID 39 (L): CA 53.220 53.220 53.563 -0.343 RESID 39 (L): CB 46.580 46.580 44.969 1.611 RESID 39 (L): H 9.340 9.340 8.681 0.659 RESID 40 (K): N 120.660 120.660 122.867 -2.207 RESID 40 (K): HA 5.120 5.120 4.849 0.271 RESID 40 (K): C 176.120 176.120 175.169 0.951 RESID 40 (K): CA 55.820 55.820 54.873 0.947 RESID 40 (K): CB 34.380 34.380 35.169 -0.788 RESID 40 (K): H 8.590 8.590 8.974 -0.384 RESID 41 (V): N 117.680 117.680 118.733 -1.053 RESID 41 (V): HA 5.250 5.250 4.966 0.284 RESID 41 (V): C 173.490 173.490 173.169 0.321 RESID 41 (V): CA 57.650 57.650 59.629 -1.979 RESID 41 (V): CB 34.540 34.540 35.218 -0.678 RESID 41 (V): H 9.160 9.160 9.167 -0.007 RESID 42 (L): N 120.900 120.900 124.827 -3.927 RESID 42 (L): HA 4.830 4.830 4.671 0.159 RESID 42 (L): C 176.810 176.810 174.251 2.559 RESID 42 (L): CA 53.340 53.340 53.482 -0.142 RESID 42 (L): CB 43.290 43.290 45.138 -1.848 RESID 42 (L): H 8.970 8.970 9.052 -0.082 RESID 43 (V): N 124.360 124.360 124.304 0.056 RESID 43 (V): HA 4.370 4.370 4.384 -0.014 RESID 43 (V): C 174.820 174.820 174.303 0.517 RESID 43 (V): CA 60.450 60.450 59.555 0.895 RESID 43 (V): CB 34.000 34.000 34.892 -0.892 RESID 43 (V): H 8.670 8.670 7.814 0.856 RESID 44 (S): N 121.390 121.390 121.644 -0.254 RESID 44 (S): HA 4.770 4.770 5.056 -0.286 RESID 44 (S): C 173.610 173.610 173.590 0.020 RESID 44 (S): CA 57.440 57.440 57.132 0.308 RESID 44 (S): CB 63.070 63.070 63.839 -0.769 RESID 44 (S): H 8.870 8.870 8.376 0.494 RESID 45 (I): N 126.730 126.730 126.032 0.698 RESID 45 (I): HA 4.220 4.220 4.181 0.039 RESID 45 (I): CA 59.970 59.970 58.725 1.245 RESID 45 (I): CB 39.060 39.060 40.723 -1.663 RESID 45 (I): H 8.320 8.320 8.979 -0.659 RESID 46 (F): N 125.740 125.740 124.854 0.886 RESID 46 (F): HA 4.350 4.350 4.258 0.092 RESID 46 (F): C 176.020 176.020 176.599 -0.579 RESID 46 (F): CA 58.510 58.510 59.309 -0.799 RESID 46 (F): CB 37.070 37.070 38.469 -1.399 RESID 46 (F): H 9.050 9.050 8.651 0.399 RESID 47 (G): N 104.300 104.300 113.346 -9.046 RESID 47 (G): C 173.560 173.560 174.178 -0.618 RESID 47 (G): CA 45.550 45.550 45.308 0.242 RESID 47 (G): H 8.340 8.340 8.657 -0.317 RESID 48 (R): N 120.650 120.650 117.872 2.778 RESID 48 (R): HA 4.650 4.650 4.330 0.320 RESID 48 (R): CA 54.670 54.670 55.605 -0.935 RESID 48 (R): CB 31.910 31.910 33.845 -1.935 RESID 48 (R): H 7.870 7.870 8.275 -0.405 RESID 49 (E): N 126.100 126.100 125.107 0.993 RESID 49 (E): HA 4.660 4.660 5.198 -0.538 RESID 49 (E): C 176.320 176.320 175.933 0.387 RESID 49 (E): CA 56.740 56.740 55.063 1.677 RESID 49 (E): CB 30.290 30.290 32.664 -2.374 RESID 49 (E): H 8.790 8.790 8.575 0.215 RESID 50 (T): N 123.540 123.540 120.570 2.970 RESID 50 (T): HA 4.810 4.810 4.741 0.069 RESID 50 (T): CA 59.920 59.920 59.625 0.295 RESID 50 (T): CB 72.350 72.350 69.863 2.487 RESID 50 (T): H 9.110 9.110 8.199 0.911 RESID 51 (P): HA 5.330 5.330 4.409 0.921 RESID 51 (P): C 176.800 176.800 175.844 0.956 RESID 51 (P): CA 61.730 61.730 62.501 -0.770 RESID 51 (P): CB 32.110 32.110 32.541 -0.431 RESID 52 (V): N 123.010 123.010 122.217 0.793 RESID 52 (V): HA 4.270 4.270 4.414 -0.144 RESID 52 (V): C 173.750 173.750 174.640 -0.890 RESID 52 (V): CA 61.380 61.380 61.337 0.042 RESID 52 (V): CB 35.890 35.890 35.812 0.078 RESID 52 (V): H 9.110 9.110 9.021 0.089 RESID 53 (E): N 126.730 126.730 125.232 1.498 RESID 53 (E): HA 5.200 5.200 4.478 0.722 RESID 53 (E): C 174.980 174.980 175.087 -0.107 RESID 53 (E): CA 55.500 55.500 56.119 -0.619 RESID 53 (E): CB 31.410 31.410 31.451 -0.041 RESID 53 (E): H 8.570 8.570 8.607 -0.037 RESID 54 (L): N 126.200 126.200 123.831 2.369 RESID 54 (L): HA 5.010 5.010 4.829 0.181 RESID 54 (L): C 175.940 175.940 175.243 0.697 RESID 54 (L): CA 53.400 53.400 53.347 0.053 RESID 54 (L): CB 47.360 47.360 46.447 0.913 RESID 54 (L): H 8.850 8.850 8.888 -0.038 RESID 55 (T): N 111.050 111.050 111.432 -0.382 RESID 55 (T): HA 5.210 5.210 4.441 0.769 RESID 55 (T): C 176.450 176.450 174.762 1.688 RESID 55 (T): CA 60.760 60.760 59.838 0.922 RESID 55 (T): CB 70.930 70.930 70.803 0.127 RESID 55 (T): H 9.140 9.140 7.952 1.188 RESID 56 (F): N 119.120 119.120 121.538 -2.418 RESID 56 (F): HA 4.150 4.150 4.075 0.075 RESID 56 (F): CA 58.570 58.570 60.463 -1.893 RESID 56 (F): CB 37.830 37.830 38.882 -1.052 RESID 56 (F): H 8.100 8.100 8.085 0.015 RESID 57 (G): N 103.400 103.400 112.705 -9.305 RESID 57 (G): C 174.880 174.880 175.103 -0.223 RESID 57 (G): CA 45.800 45.800 45.260 0.541 RESID 57 (G): H 8.360 8.360 8.607 -0.247 RESID 58 (Q): N 117.080 117.080 119.819 -2.739 RESID 58 (Q): HA 4.390 4.390 4.195 0.195 RESID 58 (Q): C 174.120 174.120 174.829 -0.709 RESID 58 (Q): CA 56.370 56.370 56.879 -0.509 RESID 58 (Q): CB 32.040 32.040 29.261 2.780 RESID 58 (Q): H 7.790 7.790 7.932 -0.142 RESID 59 (V): N 110.280 110.280 111.815 -1.535 RESID 59 (V): HA 5.250 5.250 5.059 0.191 RESID 59 (V): C 173.600 173.600 174.065 -0.465 RESID 59 (V): CA 58.820 58.820 58.386 0.434 RESID 59 (V): CB 35.990 35.990 34.629 1.361 RESID 59 (V): H 7.350 7.350 7.187 0.163 RESID 60 (S): N 112.630 112.630 117.278 -4.648 RESID 60 (S): HA 4.910 4.910 4.880 0.030 RESID 60 (S): C 173.830 173.830 174.323 -0.493 RESID 60 (S): CA 56.860 56.860 56.343 0.517 RESID 60 (S): CB 66.280 66.280 65.010 1.270 RESID 60 (S): H 8.510 8.510 8.564 -0.054 RESID 61 (K): N 124.640 124.640 126.848 -2.208 RESID 61 (K): HA 4.610 4.610 4.442 0.168 RESID 61 (K): C 176.290 176.290 176.533 -0.243 RESID 61 (K): CA 57.470 57.470 55.916 1.554 RESID 61 (K): CB 33.560 33.560 33.405 0.155 RESID 61 (K): H 8.720 8.720 8.589 0.131 N HA C CA CB H RESID 3 (P): ----- -0.010 ----- 0.392 -0.432 ----- RESID 4 (V): -1.569 -0.219 0.800 0.812 -0.339 0.140 RESID 5 (V): -0.507 -0.338 0.375 1.553 -0.306 -0.061 RESID 6 (E): 4.221 -0.228 -0.299 0.747 -0.495 0.173 RESID 7 (V): -3.963 0.026 -1.182 -0.897 1.485 -0.276 RESID 8 (D): -2.178 -0.135 -0.232 1.391 -2.182 -0.174 RESID 9 (Y): -0.366 0.092 -1.789 -0.321 1.968 -1.025 RESID 10 (E): -0.814 0.029 -0.075 -0.651 -2.174 -0.041 RESID 11 (V): 1.900 -0.883 -0.403 2.404 -0.131 0.086 RESID 12 (G): -0.175 ----- -0.119 -0.072 ----- 0.136 RESID 13 (E): 0.976 -0.237 0.062 1.452 0.419 0.108 RESID 14 (S): 2.567 -0.300 -0.256 1.099 -0.188 0.068 RESID 15 (V): -3.359 0.301 -0.055 -0.737 1.960 -0.091 RESID 16 (T): -1.602 -0.118 -0.470 -0.710 0.135 0.145 RESID 17 (V): 0.343 0.078 1.037 -0.132 -0.987 -0.194 RESID 18 (M): -0.824 0.170 -0.467 -0.056 -0.399 0.825 RESID 19 (D): -1.179 0.213 -1.644 -0.467 3.348 -0.283 RESID 20 (G): -3.186 ----- ----- 0.730 ----- 0.284 RESID 21 (P): ----- -0.210 1.157 -0.062 -0.016 ----- RESID 22 (F): -0.624 0.108 -2.366 0.407 -0.834 1.322 RESID 23 (A): -1.344 -0.448 0.928 0.295 -0.617 0.130 RESID 24 (T): 1.925 0.172 0.154 2.300 2.616 0.467 RESID 25 (L): 5.257 -0.087 ----- 1.817 -5.398 0.491 RESID 26 (P): ----- 0.438 0.312 -0.602 0.441 ----- RESID 27 (A): -2.795 0.313 0.445 -0.345 1.231 0.186 RESID 28 (T): -3.082 -0.075 0.511 -0.717 0.414 -0.570 RESID 29 (I): -3.744 -0.089 0.197 0.983 0.687 -0.234 RESID 30 (S): 1.808 0.210 -0.336 0.031 0.640 1.322 RESID 31 (E): 0.719 -0.064 -0.595 0.751 0.089 0.345 RESID 32 (V): 1.874 0.066 0.153 1.421 0.075 0.480 RESID 33 (N): -1.164 0.026 0.075 -0.324 -0.567 -0.403 RESID 34 (A): -1.650 -0.061 0.617 0.469 -0.144 0.399 RESID 35 (E): -0.434 -0.003 0.362 0.809 0.641 -0.174 RESID 36 (Q): -2.100 -0.234 -0.819 -0.229 0.559 -0.589 RESID 37 (Q): 0.138 -2.013 -0.608 -0.408 -0.641 -0.544 RESID 38 (K): -1.940 0.339 -0.494 -0.332 2.404 -0.777 RESID 39 (L): -5.731 0.682 1.486 -0.343 1.611 0.659 RESID 40 (K): -2.207 0.271 0.951 0.947 -0.788 -0.384 RESID 41 (V): -1.053 0.284 0.321 -1.979 -0.678 -0.007 RESID 42 (L): -3.927 0.159 2.559 -0.142 -1.848 -0.082 RESID 43 (V): 0.056 -0.014 0.517 0.895 -0.892 0.856 RESID 44 (S): -0.254 -0.286 0.020 0.308 -0.769 0.494 RESID 45 (I): 0.698 0.039 ----- 1.245 -1.663 -0.659 RESID 46 (F): 0.886 0.092 -0.579 -0.799 -1.399 0.399 RESID 47 (G): -9.046 ----- -0.618 0.242 ----- -0.317 RESID 48 (R): 2.778 0.320 ----- -0.935 -1.935 -0.405 RESID 49 (E): 0.993 -0.538 0.387 1.677 -2.374 0.215 RESID 50 (T): 2.970 0.069 ----- 0.295 2.487 0.911 RESID 51 (P): ----- 0.921 0.956 -0.770 -0.431 ----- RESID 52 (V): 0.793 -0.144 -0.890 0.042 0.078 0.089 RESID 53 (E): 1.498 0.722 -0.107 -0.619 -0.041 -0.037 RESID 54 (L): 2.369 0.181 0.697 0.053 0.913 -0.038 RESID 55 (T): -0.382 0.769 1.688 0.922 0.127 1.188 RESID 56 (F): -2.418 0.075 ----- -1.893 -1.052 0.015 RESID 57 (G): -9.305 ----- -0.223 0.541 ----- -0.247 RESID 58 (Q): -2.739 0.195 -0.709 -0.509 2.780 -0.142 RESID 59 (V): -1.535 0.191 -0.465 0.434 1.361 0.163 RESID 60 (S): -4.648 0.030 -0.493 0.517 1.270 -0.054 RESID 61 (K): -2.208 0.168 -0.243 1.554 0.155 0.131 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 55 Average Difference: 0.896 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 64 Average Difference: -0.067 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.852 ppm Count: 52 Average Difference: -0.004 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 60 Average Difference: -0.214 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 1.481 ppm Count: 56 Average Difference: -0.021 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 55 Average Difference: -0.080 +/- 0.490 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 5.084 -0.414 RESID 2 (R): CA 54.250 54.250 54.792 -0.542 RESID 2 (R): CB 30.250 30.250 31.300 -1.050 RESID 3 (P): HA 4.490 4.490 4.593 -0.103 RESID 3 (P): CA 63.170 63.170 62.799 0.371 RESID 3 (P): CB 32.120 32.120 32.575 -0.455 RESID 4 (V): N 121.160 121.160 119.267 1.893 RESID 4 (V): HA 4.080 4.080 4.475 -0.395 RESID 4 (V): C 175.940 175.940 174.578 1.362 RESID 4 (V): CA 62.730 62.730 60.921 1.809 RESID 4 (V): CB 32.740 32.740 34.430 -1.690 RESID 4 (V): H 8.310 8.310 7.967 0.343 RESID 5 (V): N 123.660 123.660 119.033 4.627 RESID 5 (V): HA 4.200 4.200 4.562 -0.362 RESID 5 (V): C 175.520 175.520 176.121 -0.601 RESID 5 (V): CA 61.940 61.940 61.047 0.893 RESID 5 (V): CB 33.130 33.130 34.248 -1.118 RESID 5 (V): H 8.160 8.160 8.063 0.097 RESID 6 (E): N 125.610 125.610 123.372 2.238 RESID 6 (E): HA 4.330 4.330 4.113 0.217 RESID 6 (E): C 175.520 175.520 176.450 -0.930 RESID 6 (E): CA 56.560 56.560 58.341 -1.781 RESID 6 (E): CB 30.160 30.160 30.013 0.147 RESID 6 (E): H 8.530 8.530 8.638 -0.108 RESID 7 (V): N 119.540 119.540 118.264 1.276 RESID 7 (V): HA 4.170 4.170 3.957 0.213 RESID 7 (V): C 174.070 174.070 172.833 1.237 RESID 7 (V): CA 61.230 61.230 61.882 -0.652 RESID 7 (V): CB 33.630 33.630 32.094 1.536 RESID 7 (V): H 8.030 8.030 7.555 0.475 RESID 8 (D): N 123.880 123.880 124.553 -0.673 RESID 8 (D): HA 4.630 4.630 4.715 -0.085 RESID 8 (D): C 174.090 174.090 174.233 -0.143 RESID 8 (D): CA 53.590 53.590 52.782 0.808 RESID 8 (D): CB 42.410 42.410 42.734 -0.324 RESID 8 (D): H 8.040 8.040 7.867 0.173 RESID 9 (Y): N 118.630 118.630 120.274 -1.644 RESID 9 (Y): HA 4.770 4.770 4.587 0.183 RESID 9 (Y): C 174.260 174.260 175.977 -1.717 RESID 9 (Y): CA 57.320 57.320 57.252 0.068 RESID 9 (Y): CB 42.770 42.770 40.611 2.159 RESID 9 (Y): H 7.760 7.760 8.353 -0.593 RESID 10 (E): N 119.600 119.600 120.838 -1.238 RESID 10 (E): HA 4.690 4.690 4.706 -0.016 RESID 10 (E): C 175.220 175.220 175.534 -0.314 RESID 10 (E): CA 53.880 53.880 54.587 -0.707 RESID 10 (E): CB 30.730 30.730 33.483 -2.753 RESID 10 (E): H 8.710 8.710 8.962 -0.252 RESID 11 (V): N 121.500 121.500 119.901 1.599 RESID 11 (V): HA 3.220 3.220 3.902 -0.682 RESID 11 (V): C 177.320 177.320 177.383 -0.063 RESID 11 (V): CA 65.750 65.750 63.733 2.017 RESID 11 (V): CB 31.500 31.500 31.927 -0.426 RESID 11 (V): H 8.600 8.600 8.542 0.058 RESID 12 (G): N 115.830 115.830 114.750 1.080 RESID 12 (G): C 173.830 173.830 173.978 -0.148 RESID 12 (G): CA 44.710 44.710 44.727 -0.017 RESID 12 (G): H 8.990 8.990 8.901 0.089 RESID 13 (E): N 121.780 121.780 121.081 0.699 RESID 13 (E): HA 4.340 4.340 4.484 -0.144 RESID 13 (E): C 175.460 175.460 175.393 0.067 RESID 13 (E): CA 56.960 56.960 55.475 1.485 RESID 13 (E): CB 31.710 31.710 31.321 0.389 RESID 13 (E): H 7.760 7.760 7.551 0.209 RESID 14 (S): N 119.230 119.230 116.908 2.322 RESID 14 (S): HA 5.350 5.350 5.436 -0.087 RESID 14 (S): C 173.600 173.600 174.018 -0.418 RESID 14 (S): CA 58.280 58.280 57.350 0.930 RESID 14 (S): CB 64.350 64.350 64.619 -0.269 RESID 14 (S): H 8.650 8.650 8.463 0.187 RESID 15 (V): N 116.180 116.180 119.795 -3.615 RESID 15 (V): HA 5.010 5.010 4.976 0.034 RESID 15 (V): C 174.220 174.220 174.473 -0.253 RESID 15 (V): CA 58.810 58.810 59.715 -0.905 RESID 15 (V): CB 36.680 36.680 35.424 1.256 RESID 15 (V): H 8.920 8.920 8.966 -0.046 RESID 16 (T): N 116.710 116.710 118.131 -1.421 RESID 16 (T): HA 4.700 4.700 4.815 -0.115 RESID 16 (T): C 174.300 174.300 174.894 -0.594 RESID 16 (T): CA 61.850 61.850 61.730 0.120 RESID 16 (T): CB 70.070 70.070 69.809 0.260 RESID 16 (T): H 8.890 8.890 8.440 0.450 RESID 17 (V): N 127.930 127.930 127.137 0.793 RESID 17 (V): HA 3.850 3.850 3.823 0.027 RESID 17 (V): C 176.880 176.880 176.307 0.573 RESID 17 (V): CA 64.550 64.550 64.212 0.338 RESID 17 (V): CB 30.690 30.690 31.565 -0.875 RESID 17 (V): H 8.820 8.820 8.843 -0.023 RESID 18 (M): N 124.420 124.420 126.109 -1.689 RESID 18 (M): HA 4.860 4.860 4.606 0.254 RESID 18 (M): C 175.360 175.360 175.567 -0.207 RESID 18 (M): CA 54.440 54.440 56.250 -1.810 RESID 18 (M): CB 32.720 32.720 33.744 -1.024 RESID 18 (M): H 9.070 9.070 8.723 0.347 RESID 19 (D): N 118.000 118.000 118.507 -0.507 RESID 19 (D): HA 5.000 5.000 4.808 0.192 RESID 19 (D): C 174.380 174.380 175.724 -1.344 RESID 19 (D): CA 53.280 53.280 53.396 -0.116 RESID 19 (D): CB 46.230 46.230 43.425 2.804 RESID 19 (D): H 7.380 7.380 7.618 -0.238 RESID 20 (G): N 107.900 107.900 109.509 -1.609 RESID 20 (G): CA 45.270 45.270 44.619 0.651 RESID 20 (G): H 8.280 8.280 8.060 0.220 RESID 21 (P): HA 4.170 4.170 4.342 -0.172 RESID 21 (P): C 177.580 177.580 176.214 1.366 RESID 21 (P): CA 64.400 64.400 64.555 -0.155 RESID 21 (P): CB 31.670 31.670 31.667 0.003 RESID 22 (F): N 116.800 116.800 117.004 -0.204 RESID 22 (F): HA 4.720 4.720 4.647 0.073 RESID 22 (F): C 173.130 173.130 175.322 -2.192 RESID 22 (F): CA 56.140 56.140 56.393 -0.253 RESID 22 (F): CB 36.950 36.950 38.421 -1.471 RESID 22 (F): H 8.870 8.870 7.775 1.095 RESID 23 (A): N 120.160 120.160 122.190 -2.030 RESID 23 (A): HA 3.590 3.590 4.033 -0.443 RESID 23 (A): C 178.830 178.830 177.811 1.019 RESID 23 (A): CA 53.570 53.570 53.325 0.245 RESID 23 (A): CB 18.470 18.470 18.879 -0.409 RESID 23 (A): H 7.410 7.410 7.388 0.022 RESID 24 (T): N 114.390 114.390 113.315 1.075 RESID 24 (T): HA 4.060 4.060 3.883 0.177 RESID 24 (T): C 173.550 173.550 173.212 0.338 RESID 24 (T): CA 65.800 65.800 63.227 2.573 RESID 24 (T): CB 69.240 69.240 67.008 2.232 RESID 24 (T): H 9.140 9.140 8.939 0.201 RESID 25 (L): N 124.680 124.680 119.939 4.741 RESID 25 (L): HA 4.750 4.750 4.867 -0.117 RESID 25 (L): CA 53.630 53.630 51.732 1.898 RESID 25 (L): CB 40.310 40.310 45.680 -5.370 RESID 25 (L): H 8.090 8.090 7.560 0.530 RESID 26 (P): HA 5.150 5.150 4.784 0.366 RESID 26 (P): C 176.040 176.040 175.726 0.314 RESID 26 (P): CA 61.930 61.930 62.646 -0.716 RESID 26 (P): CB 32.390 32.390 31.614 0.776 RESID 27 (A): N 121.180 121.180 126.016 -4.836 RESID 27 (A): HA 5.020 5.020 5.142 -0.122 RESID 27 (A): C 176.000 176.000 175.706 0.294 RESID 27 (A): CA 50.600 50.600 50.568 0.032 RESID 27 (A): CB 24.120 24.120 23.359 0.761 RESID 27 (A): H 8.970 8.970 9.009 -0.039 RESID 28 (T): N 113.950 113.950 116.516 -2.566 RESID 28 (T): HA 5.060 5.060 5.026 0.034 RESID 28 (T): C 174.890 174.890 174.525 0.365 RESID 28 (T): CA 60.810 60.810 61.510 -0.700 RESID 28 (T): CB 71.020 71.020 70.644 0.376 RESID 28 (T): H 7.960 7.960 8.444 -0.484 RESID 29 (I): N 125.420 125.420 129.104 -3.684 RESID 29 (I): HA 3.960 3.960 4.238 -0.278 RESID 29 (I): C 176.190 176.190 176.064 0.126 RESID 29 (I): CA 63.890 63.890 62.489 1.401 RESID 29 (I): CB 37.770 37.770 37.023 0.747 RESID 29 (I): H 8.940 8.940 8.613 0.327 RESID 30 (S): N 126.420 126.420 124.076 2.344 RESID 30 (S): HA 4.720 4.720 4.502 0.218 RESID 30 (S): C 173.780 173.780 174.031 -0.251 RESID 30 (S): CA 59.130 59.130 59.138 -0.008 RESID 30 (S): CB 64.890 64.890 64.335 0.555 RESID 30 (S): H 9.750 9.750 8.403 1.347 RESID 31 (E): N 120.570 120.570 120.909 -0.339 RESID 31 (E): HA 4.510 4.510 4.500 0.010 RESID 31 (E): C 173.520 173.520 173.734 -0.214 RESID 31 (E): CA 56.530 56.530 55.665 0.865 RESID 31 (E): CB 34.550 34.550 32.824 1.726 RESID 31 (E): H 7.980 7.980 7.577 0.403 RESID 32 (V): N 123.360 123.360 123.683 -0.323 RESID 32 (V): HA 4.360 4.360 4.351 0.009 RESID 32 (V): C 174.100 174.100 174.157 -0.057 RESID 32 (V): CA 61.990 61.990 60.729 1.261 RESID 32 (V): CB 34.960 34.960 35.181 -0.221 RESID 32 (V): H 8.920 8.920 8.437 0.483 RESID 33 (N): N 126.240 126.240 127.756 -1.516 RESID 33 (N): HA 5.100 5.100 5.031 0.069 RESID 33 (N): C 174.950 174.950 175.074 -0.124 RESID 33 (N): CA 51.390 51.390 50.962 0.428 RESID 33 (N): CB 38.510 38.510 38.617 -0.107 RESID 33 (N): H 8.880 8.880 9.383 -0.503 RESID 34 (A): N 126.960 126.960 128.366 -1.406 RESID 34 (A): HA 4.130 4.130 4.263 -0.133 RESID 34 (A): C 179.800 179.800 179.983 -0.183 RESID 34 (A): CA 55.630 55.630 54.959 0.671 RESID 34 (A): CB 18.640 18.640 18.841 -0.202 RESID 34 (A): H 9.120 9.120 8.906 0.214 RESID 35 (E): N 118.690 118.690 119.270 -0.580 RESID 35 (E): HA 4.060 4.060 4.075 -0.015 RESID 35 (E): C 177.960 177.960 177.935 0.025 RESID 35 (E): CA 59.730 59.730 58.717 1.013 RESID 35 (E): CB 29.330 29.330 29.621 -0.291 RESID 35 (E): H 8.710 8.710 8.467 0.243 RESID 36 (Q): N 113.480 113.480 115.788 -2.308 RESID 36 (Q): HA 4.290 4.290 4.455 -0.165 RESID 36 (Q): C 173.890 173.890 174.356 -0.466 RESID 36 (Q): CA 54.720 54.720 54.662 0.058 RESID 36 (Q): CB 29.310 29.310 28.928 0.382 RESID 36 (Q): H 7.240 7.240 7.724 -0.484 RESID 37 (Q): N 116.180 116.180 115.023 1.157 RESID 37 (Q): HA 2.140 2.140 2.966 -0.826 RESID 37 (Q): C 174.570 174.570 173.989 0.581 RESID 37 (Q): CA 56.610 56.610 56.217 0.394 RESID 37 (Q): CB 25.740 25.740 25.805 -0.066 RESID 37 (Q): H 7.550 7.550 7.510 0.040 RESID 38 (K): N 116.330 116.330 116.321 0.009 RESID 38 (K): HA 5.010 5.010 4.549 0.461 RESID 38 (K): C 173.820 173.820 174.155 -0.335 RESID 38 (K): CA 54.830 54.830 54.905 -0.075 RESID 38 (K): CB 37.800 37.800 36.610 1.190 RESID 38 (K): H 7.790 7.790 7.883 -0.093 RESID 39 (L): N 120.450 120.450 122.453 -2.003 RESID 39 (L): HA 5.040 5.040 4.858 0.182 RESID 39 (L): C 175.870 175.870 174.176 1.694 RESID 39 (L): CA 53.220 53.220 54.029 -0.809 RESID 39 (L): CB 46.580 46.580 46.783 -0.203 RESID 39 (L): H 9.340 9.340 9.184 0.156 RESID 40 (K): N 120.660 120.660 123.036 -2.376 RESID 40 (K): HA 5.120 5.120 4.748 0.372 RESID 40 (K): C 176.120 176.120 174.723 1.397 RESID 40 (K): CA 55.820 55.820 54.787 1.033 RESID 40 (K): CB 34.380 34.380 36.001 -1.621 RESID 40 (K): H 8.590 8.590 9.030 -0.440 RESID 41 (V): N 117.680 117.680 120.262 -2.582 RESID 41 (V): HA 5.250 5.250 4.989 0.261 RESID 41 (V): C 173.490 173.490 173.141 0.349 RESID 41 (V): CA 57.650 57.650 59.114 -1.464 RESID 41 (V): CB 34.540 34.540 35.706 -1.167 RESID 41 (V): H 9.160 9.160 9.134 0.026 RESID 42 (L): N 120.900 120.900 122.559 -1.659 RESID 42 (L): HA 4.830 4.830 4.695 0.135 RESID 42 (L): C 176.810 176.810 174.532 2.278 RESID 42 (L): CA 53.340 53.340 52.773 0.567 RESID 42 (L): CB 43.290 43.290 44.428 -1.138 RESID 42 (L): H 8.970 8.970 9.062 -0.092 RESID 43 (V): N 124.360 124.360 125.288 -0.928 RESID 43 (V): HA 4.370 4.370 4.285 0.085 RESID 43 (V): C 174.820 174.820 174.297 0.523 RESID 43 (V): CA 60.450 60.450 60.341 0.109 RESID 43 (V): CB 34.000 34.000 34.083 -0.083 RESID 43 (V): H 8.670 8.670 7.968 0.702 RESID 44 (S): N 121.390 121.390 123.991 -2.601 RESID 44 (S): HA 4.770 4.770 4.638 0.132 RESID 44 (S): C 173.610 173.610 173.522 0.088 RESID 44 (S): CA 57.440 57.440 58.290 -0.850 RESID 44 (S): CB 63.070 63.070 63.683 -0.613 RESID 44 (S): H 8.870 8.870 8.544 0.326 RESID 45 (I): N 126.730 126.730 124.222 2.508 RESID 45 (I): HA 4.220 4.220 4.464 -0.244 RESID 45 (I): CA 59.970 59.970 59.822 0.148 RESID 45 (I): CB 39.060 39.060 41.440 -2.380 RESID 45 (I): H 8.320 8.320 9.093 -0.773 RESID 46 (F): N 125.740 125.740 126.566 -0.826 RESID 46 (F): HA 4.350 4.350 4.195 0.155 RESID 46 (F): C 176.020 176.020 176.852 -0.832 RESID 46 (F): CA 58.510 58.510 59.328 -0.818 RESID 46 (F): CB 37.070 37.070 38.836 -1.766 RESID 46 (F): H 9.050 9.050 8.653 0.397 RESID 47 (G): N 104.300 104.300 114.993 -10.693 RESID 47 (G): C 173.560 173.560 173.398 0.162 RESID 47 (G): CA 45.550 45.550 44.940 0.610 RESID 47 (G): H 8.340 8.340 8.494 -0.154 RESID 48 (R): N 120.650 120.650 118.453 2.197 RESID 48 (R): HA 4.650 4.650 4.433 0.217 RESID 48 (R): CA 54.670 54.670 55.304 -0.634 RESID 48 (R): CB 31.910 31.910 34.242 -2.332 RESID 48 (R): H 7.870 7.870 8.715 -0.845 RESID 49 (E): N 126.100 126.100 126.009 0.091 RESID 49 (E): HA 4.660 4.660 5.243 -0.583 RESID 49 (E): C 176.320 176.320 175.845 0.475 RESID 49 (E): CA 56.740 56.740 55.293 1.447 RESID 49 (E): CB 30.290 30.290 32.409 -2.119 RESID 49 (E): H 8.790 8.790 8.630 0.160 RESID 50 (T): N 123.540 123.540 120.545 2.995 RESID 50 (T): HA 4.810 4.810 4.754 0.056 RESID 50 (T): CA 59.920 59.920 59.432 0.487 RESID 50 (T): CB 72.350 72.350 69.761 2.589 RESID 50 (T): H 9.110 9.110 8.170 0.940 RESID 51 (P): HA 5.330 5.330 4.493 0.837 RESID 51 (P): C 176.800 176.800 175.595 1.205 RESID 51 (P): CA 61.730 61.730 62.428 -0.698 RESID 51 (P): CB 32.110 32.110 32.581 -0.471 RESID 52 (V): N 123.010 123.010 122.196 0.814 RESID 52 (V): HA 4.270 4.270 4.488 -0.218 RESID 52 (V): C 173.750 173.750 173.741 0.009 RESID 52 (V): CA 61.380 61.380 59.523 1.857 RESID 52 (V): CB 35.890 35.890 35.768 0.122 RESID 52 (V): H 9.110 9.110 8.973 0.137 RESID 53 (E): N 126.730 126.730 126.625 0.105 RESID 53 (E): HA 5.200 5.200 4.530 0.670 RESID 53 (E): C 174.980 174.980 174.996 -0.016 RESID 53 (E): CA 55.500 55.500 55.448 0.052 RESID 53 (E): CB 31.410 31.410 31.596 -0.186 RESID 53 (E): H 8.570 8.570 8.611 -0.041 RESID 54 (L): N 126.200 126.200 125.147 1.053 RESID 54 (L): HA 5.010 5.010 4.783 0.227 RESID 54 (L): C 175.940 175.940 175.082 0.858 RESID 54 (L): CA 53.400 53.400 53.667 -0.267 RESID 54 (L): CB 47.360 47.360 46.584 0.776 RESID 54 (L): H 8.850 8.850 8.965 -0.115 RESID 55 (T): N 111.050 111.050 112.191 -1.141 RESID 55 (T): HA 5.210 5.210 4.552 0.658 RESID 55 (T): C 176.450 176.450 174.946 1.504 RESID 55 (T): CA 60.760 60.760 60.110 0.650 RESID 55 (T): CB 70.930 70.930 70.024 0.906 RESID 55 (T): H 9.140 9.140 8.102 1.038 RESID 56 (F): N 119.120 119.120 123.783 -4.663 RESID 56 (F): HA 4.150 4.150 3.809 0.341 RESID 56 (F): CA 58.570 58.570 59.093 -0.523 RESID 56 (F): CB 37.830 37.830 38.401 -0.571 RESID 56 (F): H 8.100 8.100 8.083 0.017 RESID 57 (G): N 103.400 103.400 112.938 -9.538 RESID 57 (G): C 174.880 174.880 175.436 -0.556 RESID 57 (G): CA 45.800 45.800 45.401 0.399 RESID 57 (G): H 8.360 8.360 8.502 -0.142 RESID 58 (Q): N 117.080 117.080 119.732 -2.652 RESID 58 (Q): HA 4.390 4.390 4.285 0.105 RESID 58 (Q): C 174.120 174.120 175.191 -1.071 RESID 58 (Q): CA 56.370 56.370 56.689 -0.319 RESID 58 (Q): CB 32.040 32.040 29.015 3.025 RESID 58 (Q): H 7.790 7.790 8.428 -0.638 RESID 59 (V): N 110.280 110.280 109.146 1.134 RESID 59 (V): HA 5.250 5.250 5.365 -0.115 RESID 59 (V): C 173.600 173.600 174.042 -0.442 RESID 59 (V): CA 58.820 58.820 58.747 0.073 RESID 59 (V): CB 35.990 35.990 35.522 0.468 RESID 59 (V): H 7.350 7.350 7.205 0.145 RESID 60 (S): N 112.630 112.630 116.324 -3.694 RESID 60 (S): HA 4.910 4.910 4.827 0.083 RESID 60 (S): C 173.830 173.830 173.974 -0.144 RESID 60 (S): CA 56.860 56.860 56.440 0.420 RESID 60 (S): CB 66.280 66.280 64.913 1.367 RESID 60 (S): H 8.510 8.510 8.445 0.065 RESID 61 (K): N 124.640 124.640 125.546 -0.906 RESID 61 (K): HA 4.610 4.610 4.428 0.182 RESID 61 (K): C 176.290 176.290 176.077 0.213 RESID 61 (K): CA 57.470 57.470 56.453 1.018 RESID 61 (K): CB 33.560 33.560 33.551 0.009 RESID 61 (K): H 8.720 8.720 8.593 0.127 N HA C CA CB H RESID 3 (P): ----- -0.103 ----- 0.371 -0.455 ----- RESID 4 (V): 1.893 -0.395 1.362 1.809 -1.690 0.343 RESID 5 (V): 4.627 -0.362 -0.601 0.893 -1.118 0.097 RESID 6 (E): 2.238 0.217 -0.930 -1.781 0.147 -0.108 RESID 7 (V): 1.276 0.213 1.237 -0.652 1.536 0.475 RESID 8 (D): -0.673 -0.085 -0.143 0.808 -0.324 0.173 RESID 9 (Y): -1.644 0.183 -1.717 0.068 2.159 -0.593 RESID 10 (E): -1.238 -0.016 -0.314 -0.707 -2.753 -0.252 RESID 11 (V): 1.599 -0.682 -0.063 2.017 -0.426 0.058 RESID 12 (G): 1.080 ----- -0.148 -0.017 ----- 0.089 RESID 13 (E): 0.699 -0.144 0.067 1.485 0.389 0.209 RESID 14 (S): 2.322 -0.087 -0.418 0.930 -0.269 0.187 RESID 15 (V): -3.615 0.034 -0.253 -0.905 1.256 -0.046 RESID 16 (T): -1.421 -0.115 -0.594 0.120 0.260 0.450 RESID 17 (V): 0.793 0.027 0.573 0.338 -0.875 -0.023 RESID 18 (M): -1.689 0.254 -0.207 -1.810 -1.024 0.347 RESID 19 (D): -0.507 0.192 -1.344 -0.116 2.804 -0.238 RESID 20 (G): -1.609 ----- ----- 0.651 ----- 0.220 RESID 21 (P): ----- -0.172 1.366 -0.155 0.003 ----- RESID 22 (F): -0.204 0.073 -2.192 -0.253 -1.471 1.095 RESID 23 (A): -2.030 -0.443 1.019 0.245 -0.409 0.022 RESID 24 (T): 1.075 0.177 0.338 2.573 2.232 0.201 RESID 25 (L): 4.741 -0.117 ----- 1.898 -5.370 0.530 RESID 26 (P): ----- 0.366 0.314 -0.716 0.776 ----- RESID 27 (A): -4.836 -0.122 0.294 0.032 0.761 -0.039 RESID 28 (T): -2.566 0.034 0.365 -0.700 0.376 -0.484 RESID 29 (I): -3.684 -0.278 0.126 1.401 0.747 0.327 RESID 30 (S): 2.344 0.218 -0.251 -0.008 0.555 1.347 RESID 31 (E): -0.339 0.010 -0.214 0.865 1.726 0.403 RESID 32 (V): -0.323 0.009 -0.057 1.261 -0.221 0.483 RESID 33 (N): -1.516 0.069 -0.124 0.428 -0.107 -0.503 RESID 34 (A): -1.406 -0.133 -0.183 0.671 -0.202 0.214 RESID 35 (E): -0.580 -0.015 0.025 1.013 -0.291 0.243 RESID 36 (Q): -2.308 -0.165 -0.466 0.058 0.382 -0.484 RESID 37 (Q): 1.157 -0.826 0.581 0.394 -0.066 0.040 RESID 38 (K): 0.009 0.461 -0.335 -0.075 1.190 -0.093 RESID 39 (L): -2.003 0.182 1.694 -0.809 -0.203 0.156 RESID 40 (K): -2.376 0.372 1.397 1.033 -1.621 -0.440 RESID 41 (V): -2.582 0.261 0.349 -1.464 -1.167 0.026 RESID 42 (L): -1.659 0.135 2.278 0.567 -1.138 -0.092 RESID 43 (V): -0.928 0.085 0.523 0.109 -0.083 0.702 RESID 44 (S): -2.601 0.132 0.088 -0.850 -0.613 0.326 RESID 45 (I): 2.508 -0.244 ----- 0.148 -2.380 -0.773 RESID 46 (F): -0.826 0.155 -0.832 -0.818 -1.766 0.397 RESID 47 (G): -10.693 ----- 0.162 0.610 ----- -0.154 RESID 48 (R): 2.197 0.217 ----- -0.634 -2.332 -0.845 RESID 49 (E): 0.091 -0.583 0.475 1.447 -2.119 0.160 RESID 50 (T): 2.995 0.056 ----- 0.487 2.589 0.940 RESID 51 (P): ----- 0.837 1.205 -0.698 -0.471 ----- RESID 52 (V): 0.814 -0.218 0.009 1.857 0.122 0.137 RESID 53 (E): 0.105 0.670 -0.016 0.052 -0.186 -0.041 RESID 54 (L): 1.053 0.227 0.858 -0.267 0.776 -0.115 RESID 55 (T): -1.141 0.658 1.504 0.650 0.906 1.038 RESID 56 (F): -4.663 0.341 ----- -0.523 -0.571 0.017 RESID 57 (G): -9.538 ----- -0.556 0.399 ----- -0.142 RESID 58 (Q): -2.652 0.105 -1.071 -0.319 3.025 -0.638 RESID 59 (V): 1.134 -0.115 -0.442 0.073 0.468 0.145 RESID 60 (S): -3.694 0.083 -0.144 0.420 1.367 0.065 RESID 61 (K): -0.906 0.182 0.213 1.018 0.009 0.127 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 55 Average Difference: 0.758 +/- 2.804 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 64 Average Difference: -0.071 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 52 Average Difference: -0.092 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 60 Average Difference: -0.240 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 56 Average Difference: 0.111 +/- 1.469 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 55 Average Difference: -0.103 +/- 0.435 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.254 0.416 RESID 2 (R): CA 54.250 54.250 55.886 -1.636 RESID 2 (R): CB 30.250 30.250 29.239 1.011 RESID 3 (P): HA 4.490 4.490 4.432 0.058 RESID 3 (P): CA 63.170 63.170 62.576 0.594 RESID 3 (P): CB 32.120 32.120 32.551 -0.431 RESID 4 (V): N 121.160 121.160 122.400 -1.240 RESID 4 (V): HA 4.080 4.080 4.327 -0.247 RESID 4 (V): C 175.940 175.940 175.785 0.155 RESID 4 (V): CA 62.730 62.730 61.698 1.032 RESID 4 (V): CB 32.740 32.740 33.156 -0.416 RESID 4 (V): H 8.310 8.310 8.199 0.111 RESID 5 (V): N 123.660 123.660 126.928 -3.268 RESID 5 (V): HA 4.200 4.200 4.299 -0.099 RESID 5 (V): C 175.520 175.520 175.416 0.104 RESID 5 (V): CA 61.940 61.940 61.653 0.287 RESID 5 (V): CB 33.130 33.130 33.419 -0.289 RESID 5 (V): H 8.160 8.160 8.306 -0.146 RESID 6 (E): N 125.610 125.610 125.694 -0.084 RESID 6 (E): HA 4.330 4.330 4.605 -0.275 RESID 6 (E): C 175.520 175.520 175.228 0.292 RESID 6 (E): CA 56.560 56.560 55.276 1.284 RESID 6 (E): CB 30.160 30.160 31.467 -1.307 RESID 6 (E): H 8.530 8.530 8.484 0.046 RESID 7 (V): N 119.540 119.540 119.540 0.000 RESID 7 (V): HA 4.170 4.170 3.986 0.184 RESID 7 (V): C 174.070 174.070 175.375 -1.305 RESID 7 (V): CA 61.230 61.230 62.314 -1.084 RESID 7 (V): CB 33.630 33.630 32.168 1.462 RESID 7 (V): H 8.030 8.030 8.270 -0.240 RESID 8 (D): N 123.880 123.880 125.468 -1.588 RESID 8 (D): HA 4.630 4.630 4.918 -0.288 RESID 8 (D): C 174.090 174.090 175.180 -1.090 RESID 8 (D): CA 53.590 53.590 53.040 0.550 RESID 8 (D): CB 42.410 42.410 44.411 -2.002 RESID 8 (D): H 8.040 8.040 8.277 -0.237 RESID 9 (Y): N 118.630 118.630 119.944 -1.314 RESID 9 (Y): HA 4.770 4.770 4.882 -0.112 RESID 9 (Y): C 174.260 174.260 176.071 -1.811 RESID 9 (Y): CA 57.320 57.320 57.476 -0.156 RESID 9 (Y): CB 42.770 42.770 41.257 1.513 RESID 9 (Y): H 7.760 7.760 8.773 -1.013 RESID 10 (E): N 119.600 119.600 121.845 -2.245 RESID 10 (E): HA 4.690 4.690 4.815 -0.125 RESID 10 (E): C 175.220 175.220 175.481 -0.261 RESID 10 (E): CA 53.880 53.880 54.900 -1.020 RESID 10 (E): CB 30.730 30.730 33.569 -2.838 RESID 10 (E): H 8.710 8.710 8.582 0.128 RESID 11 (V): N 121.500 121.500 121.065 0.435 RESID 11 (V): HA 3.220 3.220 3.663 -0.443 RESID 11 (V): C 177.320 177.320 177.167 0.153 RESID 11 (V): CA 65.750 65.750 64.518 1.232 RESID 11 (V): CB 31.500 31.500 31.550 -0.050 RESID 11 (V): H 8.600 8.600 8.561 0.039 RESID 12 (G): N 115.830 115.830 115.614 0.216 RESID 12 (G): C 173.830 173.830 173.756 0.074 RESID 12 (G): CA 44.710 44.710 44.697 0.013 RESID 12 (G): H 8.990 8.990 8.669 0.321 RESID 13 (E): N 121.780 121.780 120.936 0.844 RESID 13 (E): HA 4.340 4.340 4.525 -0.185 RESID 13 (E): C 175.460 175.460 175.304 0.156 RESID 13 (E): CA 56.960 56.960 55.468 1.492 RESID 13 (E): CB 31.710 31.710 31.680 0.030 RESID 13 (E): H 7.760 7.760 7.650 0.110 RESID 14 (S): N 119.230 119.230 117.578 1.652 RESID 14 (S): HA 5.350 5.350 5.316 0.034 RESID 14 (S): C 173.600 173.600 173.519 0.081 RESID 14 (S): CA 58.280 58.280 57.284 0.996 RESID 14 (S): CB 64.350 64.350 64.343 0.007 RESID 14 (S): H 8.650 8.650 8.561 0.089 RESID 15 (V): N 116.180 116.180 120.165 -3.985 RESID 15 (V): HA 5.010 5.010 4.713 0.297 RESID 15 (V): C 174.220 174.220 174.447 -0.227 RESID 15 (V): CA 58.810 58.810 59.441 -0.631 RESID 15 (V): CB 36.680 36.680 34.939 1.741 RESID 15 (V): H 8.920 8.920 9.002 -0.082 RESID 16 (T): N 116.710 116.710 119.233 -2.523 RESID 16 (T): HA 4.700 4.700 4.842 -0.142 RESID 16 (T): C 174.300 174.300 174.945 -0.645 RESID 16 (T): CA 61.850 61.850 61.693 0.157 RESID 16 (T): CB 70.070 70.070 69.480 0.590 RESID 16 (T): H 8.890 8.890 8.804 0.086 RESID 17 (V): N 127.930 127.930 125.599 2.331 RESID 17 (V): HA 3.850 3.850 3.865 -0.015 RESID 17 (V): C 176.880 176.880 175.607 1.273 RESID 17 (V): CA 64.550 64.550 64.207 0.343 RESID 17 (V): CB 30.690 30.690 31.991 -1.301 RESID 17 (V): H 8.820 8.820 8.934 -0.114 RESID 18 (M): N 124.420 124.420 124.873 -0.453 RESID 18 (M): HA 4.860 4.860 4.633 0.227 RESID 18 (M): C 175.360 175.360 175.463 -0.103 RESID 18 (M): CA 54.440 54.440 56.723 -2.283 RESID 18 (M): CB 32.720 32.720 34.693 -1.973 RESID 18 (M): H 9.070 9.070 8.605 0.465 RESID 19 (D): N 118.000 118.000 120.458 -2.458 RESID 19 (D): HA 5.000 5.000 4.776 0.224 RESID 19 (D): C 174.380 174.380 176.608 -2.228 RESID 19 (D): CA 53.280 53.280 54.121 -0.841 RESID 19 (D): CB 46.230 46.230 41.472 4.758 RESID 19 (D): H 7.380 7.380 7.679 -0.299 RESID 20 (G): N 107.900 107.900 111.628 -3.728 RESID 20 (G): CA 45.270 45.270 44.575 0.695 RESID 20 (G): H 8.280 8.280 7.970 0.310 RESID 21 (P): HA 4.170 4.170 4.323 -0.153 RESID 21 (P): C 177.580 177.580 176.243 1.337 RESID 21 (P): CA 64.400 64.400 64.413 -0.013 RESID 21 (P): CB 31.670 31.670 31.616 0.054 RESID 22 (F): N 116.800 116.800 117.278 -0.478 RESID 22 (F): HA 4.720 4.720 4.572 0.148 RESID 22 (F): C 173.130 173.130 175.382 -2.252 RESID 22 (F): CA 56.140 56.140 56.327 -0.187 RESID 22 (F): CB 36.950 36.950 37.949 -0.999 RESID 22 (F): H 8.870 8.870 7.613 1.257 RESID 23 (A): N 120.160 120.160 121.556 -1.396 RESID 23 (A): HA 3.590 3.590 4.018 -0.428 RESID 23 (A): C 178.830 178.830 177.884 0.946 RESID 23 (A): CA 53.570 53.570 53.222 0.348 RESID 23 (A): CB 18.470 18.470 19.006 -0.536 RESID 23 (A): H 7.410 7.410 7.280 0.130 RESID 24 (T): N 114.390 114.390 113.947 0.443 RESID 24 (T): HA 4.060 4.060 3.846 0.214 RESID 24 (T): C 173.550 173.550 173.329 0.221 RESID 24 (T): CA 65.800 65.800 63.391 2.409 RESID 24 (T): CB 69.240 69.240 67.053 2.187 RESID 24 (T): H 9.140 9.140 8.985 0.155 RESID 25 (L): N 124.680 124.680 119.698 4.982 RESID 25 (L): HA 4.750 4.750 4.875 -0.125 RESID 25 (L): CA 53.630 53.630 51.963 1.667 RESID 25 (L): CB 40.310 40.310 45.671 -5.361 RESID 25 (L): H 8.090 8.090 7.521 0.569 RESID 26 (P): HA 5.150 5.150 4.430 0.720 RESID 26 (P): C 176.040 176.040 175.448 0.592 RESID 26 (P): CA 61.930 61.930 62.727 -0.797 RESID 26 (P): CB 32.390 32.390 32.016 0.374 RESID 27 (A): N 121.180 121.180 124.216 -3.036 RESID 27 (A): HA 5.020 5.020 4.925 0.095 RESID 27 (A): C 176.000 176.000 175.637 0.363 RESID 27 (A): CA 50.600 50.600 51.028 -0.428 RESID 27 (A): CB 24.120 24.120 23.108 1.012 RESID 27 (A): H 8.970 8.970 8.494 0.476 RESID 28 (T): N 113.950 113.950 116.964 -3.014 RESID 28 (T): HA 5.060 5.060 4.991 0.069 RESID 28 (T): C 174.890 174.890 174.572 0.318 RESID 28 (T): CA 60.810 60.810 61.317 -0.507 RESID 28 (T): CB 71.020 71.020 70.083 0.937 RESID 28 (T): H 7.960 7.960 8.352 -0.392 RESID 29 (I): N 125.420 125.420 128.733 -3.313 RESID 29 (I): HA 3.960 3.960 4.052 -0.092 RESID 29 (I): C 176.190 176.190 176.094 0.096 RESID 29 (I): CA 63.890 63.890 62.933 0.957 RESID 29 (I): CB 37.770 37.770 37.685 0.085 RESID 29 (I): H 8.940 8.940 9.065 -0.125 RESID 30 (S): N 126.420 126.420 123.922 2.498 RESID 30 (S): HA 4.720 4.720 4.608 0.112 RESID 30 (S): C 173.780 173.780 173.949 -0.169 RESID 30 (S): CA 59.130 59.130 58.336 0.794 RESID 30 (S): CB 64.890 64.890 64.531 0.359 RESID 30 (S): H 9.750 9.750 8.566 1.184 RESID 31 (E): N 120.570 120.570 120.601 -0.031 RESID 31 (E): HA 4.510 4.510 4.579 -0.069 RESID 31 (E): C 173.520 173.520 173.848 -0.328 RESID 31 (E): CA 56.530 56.530 56.019 0.511 RESID 31 (E): CB 34.550 34.550 34.619 -0.069 RESID 31 (E): H 7.980 7.980 7.583 0.397 RESID 32 (V): N 123.360 123.360 121.894 1.466 RESID 32 (V): HA 4.360 4.360 4.336 0.024 RESID 32 (V): C 174.100 174.100 174.129 -0.029 RESID 32 (V): CA 61.990 61.990 60.356 1.634 RESID 32 (V): CB 34.960 34.960 35.175 -0.214 RESID 32 (V): H 8.920 8.920 8.466 0.454 RESID 33 (N): N 126.240 126.240 126.573 -0.333 RESID 33 (N): HA 5.100 5.100 5.056 0.044 RESID 33 (N): C 174.950 174.950 175.150 -0.200 RESID 33 (N): CA 51.390 51.390 51.726 -0.336 RESID 33 (N): CB 38.510 38.510 39.475 -0.965 RESID 33 (N): H 8.880 8.880 9.182 -0.302 RESID 34 (A): N 126.960 126.960 127.728 -0.768 RESID 34 (A): HA 4.130 4.130 4.170 -0.040 RESID 34 (A): C 179.800 179.800 179.025 0.775 RESID 34 (A): CA 55.630 55.630 55.062 0.568 RESID 34 (A): CB 18.640 18.640 18.747 -0.107 RESID 34 (A): H 9.120 9.120 8.856 0.264 RESID 35 (E): N 118.690 118.690 119.020 -0.330 RESID 35 (E): HA 4.060 4.060 4.069 -0.009 RESID 35 (E): C 177.960 177.960 177.319 0.641 RESID 35 (E): CA 59.730 59.730 59.001 0.729 RESID 35 (E): CB 29.330 29.330 29.076 0.254 RESID 35 (E): H 8.710 8.710 8.686 0.024 RESID 36 (Q): N 113.480 113.480 115.968 -2.488 RESID 36 (Q): HA 4.290 4.290 4.415 -0.125 RESID 36 (Q): C 173.890 173.890 174.783 -0.893 RESID 36 (Q): CA 54.720 54.720 55.342 -0.622 RESID 36 (Q): CB 29.310 29.310 28.542 0.768 RESID 36 (Q): H 7.240 7.240 8.101 -0.861 RESID 37 (Q): N 116.180 116.180 114.503 1.677 RESID 37 (Q): HA 2.140 2.140 4.091 -1.951 RESID 37 (Q): C 174.570 174.570 175.024 -0.454 RESID 37 (Q): CA 56.610 56.610 57.080 -0.470 RESID 37 (Q): CB 25.740 25.740 26.152 -0.412 RESID 37 (Q): H 7.550 7.550 7.683 -0.133 RESID 38 (K): N 116.330 116.330 118.010 -1.680 RESID 38 (K): HA 5.010 5.010 4.694 0.316 RESID 38 (K): C 173.820 173.820 174.499 -0.679 RESID 38 (K): CA 54.830 54.830 55.122 -0.292 RESID 38 (K): CB 37.800 37.800 35.389 2.410 RESID 38 (K): H 7.790 7.790 8.246 -0.456 RESID 39 (L): N 120.450 120.450 126.261 -5.811 RESID 39 (L): HA 5.040 5.040 4.399 0.641 RESID 39 (L): C 175.870 175.870 174.494 1.376 RESID 39 (L): CA 53.220 53.220 53.558 -0.338 RESID 39 (L): CB 46.580 46.580 45.102 1.478 RESID 39 (L): H 9.340 9.340 8.777 0.563 RESID 40 (K): N 120.660 120.660 122.447 -1.787 RESID 40 (K): HA 5.120 5.120 4.726 0.394 RESID 40 (K): C 176.120 176.120 175.358 0.762 RESID 40 (K): CA 55.820 55.820 54.992 0.828 RESID 40 (K): CB 34.380 34.380 35.069 -0.689 RESID 40 (K): H 8.590 8.590 8.991 -0.401 RESID 41 (V): N 117.680 117.680 117.130 0.550 RESID 41 (V): HA 5.250 5.250 4.847 0.403 RESID 41 (V): C 173.490 173.490 173.676 -0.186 RESID 41 (V): CA 57.650 57.650 59.910 -2.260 RESID 41 (V): CB 34.540 34.540 35.666 -1.126 RESID 41 (V): H 9.160 9.160 9.043 0.117 RESID 42 (L): N 120.900 120.900 121.910 -1.010 RESID 42 (L): HA 4.830 4.830 4.606 0.224 RESID 42 (L): C 176.810 176.810 175.234 1.576 RESID 42 (L): CA 53.340 53.340 53.445 -0.105 RESID 42 (L): CB 43.290 43.290 43.679 -0.389 RESID 42 (L): H 8.970 8.970 8.704 0.266 RESID 43 (V): N 124.360 124.360 121.168 3.192 RESID 43 (V): HA 4.370 4.370 4.280 0.090 RESID 43 (V): C 174.820 174.820 174.369 0.451 RESID 43 (V): CA 60.450 60.450 59.884 0.566 RESID 43 (V): CB 34.000 34.000 34.078 -0.078 RESID 43 (V): H 8.670 8.670 7.827 0.843 RESID 44 (S): N 121.390 121.390 123.086 -1.696 RESID 44 (S): HA 4.770 4.770 4.567 0.203 RESID 44 (S): C 173.610 173.610 173.502 0.108 RESID 44 (S): CA 57.440 57.440 57.465 -0.025 RESID 44 (S): CB 63.070 63.070 63.560 -0.490 RESID 44 (S): H 8.870 8.870 8.516 0.354 RESID 45 (I): N 126.730 126.730 126.300 0.430 RESID 45 (I): HA 4.220 4.220 4.091 0.129 RESID 45 (I): CA 59.970 59.970 58.490 1.480 RESID 45 (I): CB 39.060 39.060 39.967 -0.907 RESID 45 (I): H 8.320 8.320 9.027 -0.708 RESID 46 (F): N 125.740 125.740 123.612 2.128 RESID 46 (F): HA 4.350 4.350 4.331 0.019 RESID 46 (F): C 176.020 176.020 177.181 -1.161 RESID 46 (F): CA 58.510 58.510 58.900 -0.390 RESID 46 (F): CB 37.070 37.070 37.648 -0.578 RESID 46 (F): H 9.050 9.050 7.965 1.085 RESID 47 (G): N 104.300 104.300 112.590 -8.290 RESID 47 (G): C 173.560 173.560 173.515 0.045 RESID 47 (G): CA 45.550 45.550 45.060 0.490 RESID 47 (G): H 8.340 8.340 8.695 -0.355 RESID 48 (R): N 120.650 120.650 118.359 2.291 RESID 48 (R): HA 4.650 4.650 4.349 0.301 RESID 48 (R): CA 54.670 54.670 55.662 -0.992 RESID 48 (R): CB 31.910 31.910 33.247 -1.337 RESID 48 (R): H 7.870 7.870 8.449 -0.579 RESID 49 (E): N 126.100 126.100 126.273 -0.173 RESID 49 (E): HA 4.660 4.660 5.156 -0.496 RESID 49 (E): C 176.320 176.320 175.677 0.643 RESID 49 (E): CA 56.740 56.740 55.414 1.326 RESID 49 (E): CB 30.290 30.290 33.017 -2.727 RESID 49 (E): H 8.790 8.790 8.669 0.121 RESID 50 (T): N 123.540 123.540 120.360 3.180 RESID 50 (T): HA 4.810 4.810 4.720 0.090 RESID 50 (T): CA 59.920 59.920 58.928 0.992 RESID 50 (T): CB 72.350 72.350 70.059 2.291 RESID 50 (T): H 9.110 9.110 8.057 1.053 RESID 51 (P): HA 5.330 5.330 4.361 0.969 RESID 51 (P): C 176.800 176.800 175.684 1.116 RESID 51 (P): CA 61.730 61.730 62.563 -0.834 RESID 51 (P): CB 32.110 32.110 32.332 -0.222 RESID 52 (V): N 123.010 123.010 121.913 1.097 RESID 52 (V): HA 4.270 4.270 4.344 -0.074 RESID 52 (V): C 173.750 173.750 174.272 -0.522 RESID 52 (V): CA 61.380 61.380 60.992 0.388 RESID 52 (V): CB 35.890 35.890 36.195 -0.305 RESID 52 (V): H 9.110 9.110 8.979 0.131 RESID 53 (E): N 126.730 126.730 126.483 0.247 RESID 53 (E): HA 5.200 5.200 4.393 0.807 RESID 53 (E): C 174.980 174.980 175.076 -0.096 RESID 53 (E): CA 55.500 55.500 55.984 -0.484 RESID 53 (E): CB 31.410 31.410 30.990 0.420 RESID 53 (E): H 8.570 8.570 8.560 0.010 RESID 54 (L): N 126.200 126.200 126.281 -0.081 RESID 54 (L): HA 5.010 5.010 4.836 0.174 RESID 54 (L): C 175.940 175.940 175.685 0.255 RESID 54 (L): CA 53.400 53.400 53.378 0.022 RESID 54 (L): CB 47.360 47.360 47.071 0.289 RESID 54 (L): H 8.850 8.850 8.937 -0.087 RESID 55 (T): N 111.050 111.050 110.754 0.296 RESID 55 (T): HA 5.210 5.210 4.560 0.650 RESID 55 (T): C 176.450 176.450 174.758 1.692 RESID 55 (T): CA 60.760 60.760 59.958 0.802 RESID 55 (T): CB 70.930 70.930 71.387 -0.457 RESID 55 (T): H 9.140 9.140 8.259 0.881 RESID 56 (F): N 119.120 119.120 121.365 -2.245 RESID 56 (F): HA 4.150 4.150 3.965 0.185 RESID 56 (F): CA 58.570 58.570 60.456 -1.886 RESID 56 (F): CB 37.830 37.830 38.817 -0.987 RESID 56 (F): H 8.100 8.100 8.461 -0.361 RESID 57 (G): N 103.400 103.400 112.509 -9.109 RESID 57 (G): C 174.880 174.880 175.133 -0.253 RESID 57 (G): CA 45.800 45.800 45.326 0.474 RESID 57 (G): H 8.360 8.360 8.605 -0.245 RESID 58 (Q): N 117.080 117.080 119.148 -2.068 RESID 58 (Q): HA 4.390 4.390 4.334 0.056 RESID 58 (Q): C 174.120 174.120 175.146 -1.026 RESID 58 (Q): CA 56.370 56.370 56.925 -0.555 RESID 58 (Q): CB 32.040 32.040 29.417 2.623 RESID 58 (Q): H 7.790 7.790 7.894 -0.104 RESID 59 (V): N 110.280 110.280 110.170 0.110 RESID 59 (V): HA 5.250 5.250 5.218 0.032 RESID 59 (V): C 173.600 173.600 173.860 -0.260 RESID 59 (V): CA 58.820 58.820 58.699 0.121 RESID 59 (V): CB 35.990 35.990 35.241 0.749 RESID 59 (V): H 7.350 7.350 7.218 0.132 RESID 60 (S): N 112.630 112.630 117.228 -4.598 RESID 60 (S): HA 4.910 4.910 4.948 -0.038 RESID 60 (S): C 173.830 173.830 174.367 -0.537 RESID 60 (S): CA 56.860 56.860 56.311 0.549 RESID 60 (S): CB 66.280 66.280 65.124 1.156 RESID 60 (S): H 8.510 8.510 8.517 -0.007 RESID 61 (K): N 124.640 124.640 126.176 -1.536 RESID 61 (K): HA 4.610 4.610 4.322 0.288 RESID 61 (K): C 176.290 176.290 176.580 -0.290 RESID 61 (K): CA 57.470 57.470 56.619 0.851 RESID 61 (K): CB 33.560 33.560 33.301 0.259 RESID 61 (K): H 8.720 8.720 8.637 0.083 N HA C CA CB H RESID 3 (P): ----- 0.058 ----- 0.594 -0.431 ----- RESID 4 (V): -1.240 -0.247 0.155 1.032 -0.416 0.111 RESID 5 (V): -3.268 -0.099 0.104 0.287 -0.289 -0.146 RESID 6 (E): -0.084 -0.275 0.292 1.284 -1.307 0.046 RESID 7 (V): 0.000 0.184 -1.305 -1.084 1.462 -0.240 RESID 8 (D): -1.588 -0.288 -1.090 0.550 -2.002 -0.237 RESID 9 (Y): -1.314 -0.112 -1.811 -0.156 1.513 -1.013 RESID 10 (E): -2.245 -0.125 -0.261 -1.020 -2.838 0.128 RESID 11 (V): 0.435 -0.443 0.153 1.232 -0.050 0.039 RESID 12 (G): 0.216 ----- 0.074 0.013 ----- 0.321 RESID 13 (E): 0.844 -0.185 0.156 1.492 0.030 0.110 RESID 14 (S): 1.652 0.034 0.081 0.996 0.007 0.089 RESID 15 (V): -3.985 0.297 -0.227 -0.631 1.741 -0.082 RESID 16 (T): -2.523 -0.142 -0.645 0.157 0.590 0.086 RESID 17 (V): 2.331 -0.015 1.273 0.343 -1.301 -0.114 RESID 18 (M): -0.453 0.227 -0.103 -2.283 -1.973 0.465 RESID 19 (D): -2.458 0.224 -2.228 -0.841 4.758 -0.299 RESID 20 (G): -3.728 ----- ----- 0.695 ----- 0.310 RESID 21 (P): ----- -0.153 1.337 -0.013 0.054 ----- RESID 22 (F): -0.478 0.148 -2.252 -0.187 -0.999 1.257 RESID 23 (A): -1.396 -0.428 0.946 0.348 -0.536 0.130 RESID 24 (T): 0.443 0.214 0.221 2.409 2.187 0.155 RESID 25 (L): 4.982 -0.125 ----- 1.667 -5.361 0.569 RESID 26 (P): ----- 0.720 0.592 -0.797 0.374 ----- RESID 27 (A): -3.036 0.095 0.363 -0.428 1.012 0.476 RESID 28 (T): -3.014 0.069 0.318 -0.507 0.937 -0.392 RESID 29 (I): -3.313 -0.092 0.096 0.957 0.085 -0.125 RESID 30 (S): 2.498 0.112 -0.169 0.794 0.359 1.184 RESID 31 (E): -0.031 -0.069 -0.328 0.511 -0.069 0.397 RESID 32 (V): 1.466 0.024 -0.029 1.634 -0.214 0.454 RESID 33 (N): -0.333 0.044 -0.200 -0.336 -0.965 -0.302 RESID 34 (A): -0.768 -0.040 0.775 0.568 -0.107 0.264 RESID 35 (E): -0.330 -0.009 0.641 0.729 0.254 0.024 RESID 36 (Q): -2.488 -0.125 -0.893 -0.622 0.768 -0.861 RESID 37 (Q): 1.677 -1.951 -0.454 -0.470 -0.412 -0.133 RESID 38 (K): -1.680 0.316 -0.679 -0.292 2.410 -0.456 RESID 39 (L): -5.811 0.641 1.376 -0.338 1.478 0.563 RESID 40 (K): -1.787 0.394 0.762 0.828 -0.689 -0.401 RESID 41 (V): 0.550 0.403 -0.186 -2.260 -1.126 0.117 RESID 42 (L): -1.010 0.224 1.576 -0.105 -0.389 0.266 RESID 43 (V): 3.192 0.090 0.451 0.566 -0.078 0.843 RESID 44 (S): -1.696 0.203 0.108 -0.025 -0.490 0.354 RESID 45 (I): 0.430 0.129 ----- 1.480 -0.907 -0.708 RESID 46 (F): 2.128 0.019 -1.161 -0.390 -0.578 1.085 RESID 47 (G): -8.290 ----- 0.045 0.490 ----- -0.355 RESID 48 (R): 2.291 0.301 ----- -0.992 -1.337 -0.579 RESID 49 (E): -0.173 -0.496 0.643 1.326 -2.727 0.121 RESID 50 (T): 3.180 0.090 ----- 0.992 2.291 1.053 RESID 51 (P): ----- 0.969 1.116 -0.834 -0.222 ----- RESID 52 (V): 1.097 -0.074 -0.522 0.388 -0.305 0.131 RESID 53 (E): 0.247 0.807 -0.096 -0.484 0.420 0.010 RESID 54 (L): -0.081 0.174 0.255 0.022 0.289 -0.087 RESID 55 (T): 0.296 0.650 1.692 0.802 -0.457 0.881 RESID 56 (F): -2.245 0.185 ----- -1.886 -0.987 -0.361 RESID 57 (G): -9.109 ----- -0.253 0.474 ----- -0.245 RESID 58 (Q): -2.068 0.056 -1.026 -0.555 2.623 -0.104 RESID 59 (V): 0.110 0.032 -0.260 0.121 0.749 0.132 RESID 60 (S): -4.598 -0.038 -0.537 0.549 1.156 -0.007 RESID 61 (K): -1.536 0.288 -0.290 0.851 0.259 0.083 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 55 Average Difference: 0.874 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 64 Average Difference: -0.098 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 52 Average Difference: 0.027 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 60 Average Difference: -0.134 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 56 Average Difference: 0.013 +/- 1.515 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 55 Average Difference: -0.091 +/- 0.476 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.970 -0.300 RESID 2 (R): CA 54.250 54.250 54.727 -0.477 RESID 2 (R): CB 30.250 30.250 32.245 -1.995 RESID 3 (P): HA 4.490 4.490 4.635 -0.145 RESID 3 (P): CA 63.170 63.170 62.672 0.498 RESID 3 (P): CB 32.120 32.120 32.450 -0.330 RESID 4 (V): N 121.160 121.160 123.261 -2.101 RESID 4 (V): HA 4.080 4.080 4.429 -0.349 RESID 4 (V): C 175.940 175.940 175.545 0.395 RESID 4 (V): CA 62.730 62.730 61.538 1.192 RESID 4 (V): CB 32.740 32.740 33.384 -0.644 RESID 4 (V): H 8.310 8.310 8.161 0.149 RESID 5 (V): N 123.660 123.660 123.054 0.606 RESID 5 (V): HA 4.200 4.200 4.551 -0.351 RESID 5 (V): C 175.520 175.520 174.854 0.666 RESID 5 (V): CA 61.940 61.940 61.226 0.714 RESID 5 (V): CB 33.130 33.130 33.626 -0.496 RESID 5 (V): H 8.160 8.160 8.285 -0.125 RESID 6 (E): N 125.610 125.610 124.895 0.715 RESID 6 (E): HA 4.330 4.330 4.604 -0.274 RESID 6 (E): C 175.520 175.520 175.446 0.074 RESID 6 (E): CA 56.560 56.560 55.798 0.762 RESID 6 (E): CB 30.160 30.160 31.301 -1.141 RESID 6 (E): H 8.530 8.530 8.412 0.118 RESID 7 (V): N 119.540 119.540 124.273 -4.733 RESID 7 (V): HA 4.170 4.170 4.112 0.058 RESID 7 (V): C 174.070 174.070 174.577 -0.507 RESID 7 (V): CA 61.230 61.230 61.477 -0.247 RESID 7 (V): CB 33.630 33.630 32.796 0.834 RESID 7 (V): H 8.030 8.030 8.294 -0.264 RESID 8 (D): N 123.880 123.880 124.885 -1.005 RESID 8 (D): HA 4.630 4.630 4.844 -0.214 RESID 8 (D): C 174.090 174.090 174.771 -0.681 RESID 8 (D): CA 53.590 53.590 53.020 0.570 RESID 8 (D): CB 42.410 42.410 43.244 -0.834 RESID 8 (D): H 8.040 8.040 8.327 -0.287 RESID 9 (Y): N 118.630 118.630 121.091 -2.461 RESID 9 (Y): HA 4.770 4.770 4.913 -0.143 RESID 9 (Y): C 174.260 174.260 176.052 -1.792 RESID 9 (Y): CA 57.320 57.320 57.118 0.202 RESID 9 (Y): CB 42.770 42.770 41.119 1.651 RESID 9 (Y): H 7.760 7.760 8.822 -1.062 RESID 10 (E): N 119.600 119.600 119.977 -0.377 RESID 10 (E): HA 4.690 4.690 4.725 -0.035 RESID 10 (E): C 175.220 175.220 175.559 -0.339 RESID 10 (E): CA 53.880 53.880 54.630 -0.750 RESID 10 (E): CB 30.730 30.730 33.397 -2.667 RESID 10 (E): H 8.710 8.710 8.923 -0.213 RESID 11 (V): N 121.500 121.500 119.996 1.504 RESID 11 (V): HA 3.220 3.220 3.849 -0.629 RESID 11 (V): C 177.320 177.320 177.661 -0.341 RESID 11 (V): CA 65.750 65.750 63.773 1.977 RESID 11 (V): CB 31.500 31.500 31.756 -0.256 RESID 11 (V): H 8.600 8.600 8.578 0.022 RESID 12 (G): N 115.830 115.830 114.950 0.880 RESID 12 (G): C 173.830 173.830 173.770 0.060 RESID 12 (G): CA 44.710 44.710 44.725 -0.015 RESID 12 (G): H 8.990 8.990 8.593 0.397 RESID 13 (E): N 121.780 121.780 121.226 0.554 RESID 13 (E): HA 4.340 4.340 4.496 -0.156 RESID 13 (E): C 175.460 175.460 175.187 0.273 RESID 13 (E): CA 56.960 56.960 55.801 1.159 RESID 13 (E): CB 31.710 31.710 31.545 0.165 RESID 13 (E): H 7.760 7.760 7.610 0.150 RESID 14 (S): N 119.230 119.230 117.160 2.070 RESID 14 (S): HA 5.350 5.350 5.470 -0.120 RESID 14 (S): C 173.600 173.600 174.081 -0.481 RESID 14 (S): CA 58.280 58.280 57.112 1.168 RESID 14 (S): CB 64.350 64.350 64.254 0.096 RESID 14 (S): H 8.650 8.650 8.466 0.184 RESID 15 (V): N 116.180 116.180 119.455 -3.275 RESID 15 (V): HA 5.010 5.010 4.988 0.022 RESID 15 (V): C 174.220 174.220 174.569 -0.349 RESID 15 (V): CA 58.810 58.810 59.426 -0.616 RESID 15 (V): CB 36.680 36.680 35.864 0.816 RESID 15 (V): H 8.920 8.920 9.055 -0.135 RESID 16 (T): N 116.710 116.710 117.745 -1.035 RESID 16 (T): HA 4.700 4.700 4.854 -0.154 RESID 16 (T): C 174.300 174.300 174.986 -0.686 RESID 16 (T): CA 61.850 61.850 62.303 -0.453 RESID 16 (T): CB 70.070 70.070 70.112 -0.042 RESID 16 (T): H 8.890 8.890 8.514 0.376 RESID 17 (V): N 127.930 127.930 127.216 0.714 RESID 17 (V): HA 3.850 3.850 3.717 0.133 RESID 17 (V): C 176.880 176.880 175.896 0.984 RESID 17 (V): CA 64.550 64.550 64.675 -0.125 RESID 17 (V): CB 30.690 30.690 31.675 -0.985 RESID 17 (V): H 8.820 8.820 8.994 -0.174 RESID 18 (M): N 124.420 124.420 126.193 -1.773 RESID 18 (M): HA 4.860 4.860 4.617 0.243 RESID 18 (M): C 175.360 175.360 175.657 -0.297 RESID 18 (M): CA 54.440 54.440 56.294 -1.854 RESID 18 (M): CB 32.720 32.720 33.807 -1.087 RESID 18 (M): H 9.070 9.070 8.681 0.389 RESID 19 (D): N 118.000 118.000 118.696 -0.696 RESID 19 (D): HA 5.000 5.000 4.807 0.193 RESID 19 (D): C 174.380 174.380 175.848 -1.468 RESID 19 (D): CA 53.280 53.280 53.499 -0.220 RESID 19 (D): CB 46.230 46.230 43.191 3.039 RESID 19 (D): H 7.380 7.380 7.645 -0.265 RESID 20 (G): N 107.900 107.900 110.354 -2.454 RESID 20 (G): CA 45.270 45.270 44.588 0.682 RESID 20 (G): H 8.280 8.280 8.026 0.254 RESID 21 (P): HA 4.170 4.170 4.342 -0.172 RESID 21 (P): C 177.580 177.580 176.350 1.230 RESID 21 (P): CA 64.400 64.400 64.505 -0.105 RESID 21 (P): CB 31.670 31.670 31.676 -0.006 RESID 22 (F): N 116.800 116.800 117.239 -0.439 RESID 22 (F): HA 4.720 4.720 4.606 0.114 RESID 22 (F): C 173.130 173.130 175.430 -2.300 RESID 22 (F): CA 56.140 56.140 56.490 -0.351 RESID 22 (F): CB 36.950 36.950 38.129 -1.179 RESID 22 (F): H 8.870 8.870 7.710 1.160 RESID 23 (A): N 120.160 120.160 121.679 -1.519 RESID 23 (A): HA 3.590 3.590 4.010 -0.420 RESID 23 (A): C 178.830 178.830 177.909 0.921 RESID 23 (A): CA 53.570 53.570 53.273 0.297 RESID 23 (A): CB 18.470 18.470 18.995 -0.525 RESID 23 (A): H 7.410 7.410 7.338 0.072 RESID 24 (T): N 114.390 114.390 113.234 1.156 RESID 24 (T): HA 4.060 4.060 3.930 0.130 RESID 24 (T): C 173.550 173.550 173.219 0.331 RESID 24 (T): CA 65.800 65.800 63.525 2.275 RESID 24 (T): CB 69.240 69.240 66.735 2.505 RESID 24 (T): H 9.140 9.140 8.774 0.366 RESID 25 (L): N 124.680 124.680 119.738 4.942 RESID 25 (L): HA 4.750 4.750 4.864 -0.114 RESID 25 (L): CA 53.630 53.630 51.822 1.808 RESID 25 (L): CB 40.310 40.310 45.703 -5.393 RESID 25 (L): H 8.090 8.090 7.564 0.526 RESID 26 (P): HA 5.150 5.150 4.780 0.370 RESID 26 (P): C 176.040 176.040 175.701 0.339 RESID 26 (P): CA 61.930 61.930 62.622 -0.692 RESID 26 (P): CB 32.390 32.390 31.688 0.702 RESID 27 (A): N 121.180 121.180 125.503 -4.323 RESID 27 (A): HA 5.020 5.020 5.070 -0.050 RESID 27 (A): C 176.000 176.000 175.626 0.374 RESID 27 (A): CA 50.600 50.600 50.556 0.043 RESID 27 (A): CB 24.120 24.120 23.173 0.947 RESID 27 (A): H 8.970 8.970 8.991 -0.021 RESID 28 (T): N 113.950 113.950 117.066 -3.116 RESID 28 (T): HA 5.060 5.060 5.076 -0.016 RESID 28 (T): C 174.890 174.890 174.517 0.373 RESID 28 (T): CA 60.810 60.810 61.131 -0.321 RESID 28 (T): CB 71.020 71.020 70.543 0.477 RESID 28 (T): H 7.960 7.960 8.558 -0.598 RESID 29 (I): N 125.420 125.420 129.675 -4.255 RESID 29 (I): HA 3.960 3.960 4.074 -0.114 RESID 29 (I): C 176.190 176.190 175.858 0.332 RESID 29 (I): CA 63.890 63.890 63.047 0.843 RESID 29 (I): CB 37.770 37.770 37.008 0.762 RESID 29 (I): H 8.940 8.940 8.456 0.484 RESID 30 (S): N 126.420 126.420 124.902 1.518 RESID 30 (S): HA 4.720 4.720 4.526 0.194 RESID 30 (S): C 173.780 173.780 173.666 0.114 RESID 30 (S): CA 59.130 59.130 59.811 -0.681 RESID 30 (S): CB 64.890 64.890 64.351 0.539 RESID 30 (S): H 9.750 9.750 8.540 1.210 RESID 31 (E): N 120.570 120.570 119.765 0.805 RESID 31 (E): HA 4.510 4.510 4.527 -0.017 RESID 31 (E): C 173.520 173.520 174.016 -0.496 RESID 31 (E): CA 56.530 56.530 55.834 0.696 RESID 31 (E): CB 34.550 34.550 33.468 1.082 RESID 31 (E): H 7.980 7.980 7.577 0.403 RESID 32 (V): N 123.360 123.360 122.628 0.732 RESID 32 (V): HA 4.360 4.360 4.274 0.086 RESID 32 (V): C 174.100 174.100 174.245 -0.145 RESID 32 (V): CA 61.990 61.990 61.250 0.740 RESID 32 (V): CB 34.960 34.960 34.350 0.610 RESID 32 (V): H 8.920 8.920 8.423 0.497 RESID 33 (N): N 126.240 126.240 126.762 -0.522 RESID 33 (N): HA 5.100 5.100 4.963 0.137 RESID 33 (N): C 174.950 174.950 175.840 -0.890 RESID 33 (N): CA 51.390 51.390 51.601 -0.211 RESID 33 (N): CB 38.510 38.510 38.976 -0.466 RESID 33 (N): H 8.880 8.880 9.049 -0.169 RESID 34 (A): N 126.960 126.960 124.730 2.230 RESID 34 (A): HA 4.130 4.130 4.252 -0.122 RESID 34 (A): C 179.800 179.800 179.627 0.173 RESID 34 (A): CA 55.630 55.630 55.309 0.321 RESID 34 (A): CB 18.640 18.640 18.660 -0.020 RESID 34 (A): H 9.120 9.120 8.795 0.325 RESID 35 (E): N 118.690 118.690 119.010 -0.320 RESID 35 (E): HA 4.060 4.060 4.035 0.025 RESID 35 (E): C 177.960 177.960 177.896 0.064 RESID 35 (E): CA 59.730 59.730 58.953 0.777 RESID 35 (E): CB 29.330 29.330 29.267 0.063 RESID 35 (E): H 8.710 8.710 8.763 -0.053 RESID 36 (Q): N 113.480 113.480 115.670 -2.190 RESID 36 (Q): HA 4.290 4.290 4.506 -0.216 RESID 36 (Q): C 173.890 173.890 174.768 -0.878 RESID 36 (Q): CA 54.720 54.720 54.834 -0.114 RESID 36 (Q): CB 29.310 29.310 28.843 0.467 RESID 36 (Q): H 7.240 7.240 7.661 -0.421 RESID 37 (Q): N 116.180 116.180 115.413 0.767 RESID 37 (Q): HA 2.140 2.140 4.199 -2.059 RESID 37 (Q): C 174.570 174.570 175.035 -0.465 RESID 37 (Q): CA 56.610 56.610 57.341 -0.731 RESID 37 (Q): CB 25.740 25.740 26.252 -0.512 RESID 37 (Q): H 7.550 7.550 8.157 -0.607 RESID 38 (K): N 116.330 116.330 116.983 -0.653 RESID 38 (K): HA 5.010 5.010 4.728 0.282 RESID 38 (K): C 173.820 173.820 173.955 -0.135 RESID 38 (K): CA 54.830 54.830 54.967 -0.137 RESID 38 (K): CB 37.800 37.800 37.400 0.400 RESID 38 (K): H 7.790 7.790 8.331 -0.541 RESID 39 (L): N 120.450 120.450 119.640 0.810 RESID 39 (L): HA 5.040 5.040 4.486 0.554 RESID 39 (L): C 175.870 175.870 174.294 1.576 RESID 39 (L): CA 53.220 53.220 53.646 -0.426 RESID 39 (L): CB 46.580 46.580 46.775 -0.195 RESID 39 (L): H 9.340 9.340 9.044 0.296 RESID 40 (K): N 120.660 120.660 122.065 -1.405 RESID 40 (K): HA 5.120 5.120 4.807 0.313 RESID 40 (K): C 176.120 176.120 174.919 1.201 RESID 40 (K): CA 55.820 55.820 54.971 0.849 RESID 40 (K): CB 34.380 34.380 35.204 -0.824 RESID 40 (K): H 8.590 8.590 9.109 -0.519 RESID 41 (V): N 117.680 117.680 122.116 -4.436 RESID 41 (V): HA 5.250 5.250 4.803 0.447 RESID 41 (V): C 173.490 173.490 173.125 0.365 RESID 41 (V): CA 57.650 57.650 59.563 -1.913 RESID 41 (V): CB 34.540 34.540 34.516 0.024 RESID 41 (V): H 9.160 9.160 9.186 -0.026 RESID 42 (L): N 120.900 120.900 126.461 -5.561 RESID 42 (L): HA 4.830 4.830 4.550 0.280 RESID 42 (L): C 176.810 176.810 174.511 2.299 RESID 42 (L): CA 53.340 53.340 53.829 -0.489 RESID 42 (L): CB 43.290 43.290 44.111 -0.821 RESID 42 (L): H 8.970 8.970 9.128 -0.158 RESID 43 (V): N 124.360 124.360 125.494 -1.134 RESID 43 (V): HA 4.370 4.370 4.295 0.075 RESID 43 (V): C 174.820 174.820 174.218 0.602 RESID 43 (V): CA 60.450 60.450 60.645 -0.195 RESID 43 (V): CB 34.000 34.000 34.965 -0.965 RESID 43 (V): H 8.670 8.670 7.906 0.764 RESID 44 (S): N 121.390 121.390 123.479 -2.089 RESID 44 (S): HA 4.770 4.770 4.611 0.159 RESID 44 (S): C 173.610 173.610 173.525 0.085 RESID 44 (S): CA 57.440 57.440 58.322 -0.882 RESID 44 (S): CB 63.070 63.070 63.869 -0.799 RESID 44 (S): H 8.870 8.870 8.551 0.319 RESID 45 (I): N 126.730 126.730 123.681 3.049 RESID 45 (I): HA 4.220 4.220 4.458 -0.238 RESID 45 (I): CA 59.970 59.970 59.614 0.356 RESID 45 (I): CB 39.060 39.060 41.617 -2.557 RESID 45 (I): H 8.320 8.320 8.990 -0.670 RESID 46 (F): N 125.740 125.740 123.289 2.451 RESID 46 (F): HA 4.350 4.350 4.228 0.122 RESID 46 (F): C 176.020 176.020 176.739 -0.719 RESID 46 (F): CA 58.510 58.510 57.856 0.654 RESID 46 (F): CB 37.070 37.070 37.575 -0.505 RESID 46 (F): H 9.050 9.050 8.740 0.310 RESID 47 (G): N 104.300 104.300 113.588 -9.288 RESID 47 (G): C 173.560 173.560 173.326 0.234 RESID 47 (G): CA 45.550 45.550 44.940 0.610 RESID 47 (G): H 8.340 8.340 8.872 -0.532 RESID 48 (R): N 120.650 120.650 118.224 2.426 RESID 48 (R): HA 4.650 4.650 4.304 0.346 RESID 48 (R): CA 54.670 54.670 55.172 -0.503 RESID 48 (R): CB 31.910 31.910 33.993 -2.083 RESID 48 (R): H 7.870 7.870 8.542 -0.672 RESID 49 (E): N 126.100 126.100 125.759 0.341 RESID 49 (E): HA 4.660 4.660 5.128 -0.468 RESID 49 (E): C 176.320 176.320 175.800 0.520 RESID 49 (E): CA 56.740 56.740 55.218 1.522 RESID 49 (E): CB 30.290 30.290 32.498 -2.208 RESID 49 (E): H 8.790 8.790 8.557 0.233 RESID 50 (T): N 123.540 123.540 120.335 3.205 RESID 50 (T): HA 4.810 4.810 4.704 0.106 RESID 50 (T): CA 59.920 59.920 59.455 0.465 RESID 50 (T): CB 72.350 72.350 69.934 2.416 RESID 50 (T): H 9.110 9.110 8.132 0.978 RESID 51 (P): HA 5.330 5.330 4.350 0.980 RESID 51 (P): C 176.800 176.800 175.591 1.209 RESID 51 (P): CA 61.730 61.730 62.330 -0.600 RESID 51 (P): CB 32.110 32.110 32.362 -0.252 RESID 52 (V): N 123.010 123.010 122.424 0.586 RESID 52 (V): HA 4.270 4.270 4.345 -0.075 RESID 52 (V): C 173.750 173.750 174.411 -0.661 RESID 52 (V): CA 61.380 61.380 60.113 1.267 RESID 52 (V): CB 35.890 35.890 35.870 0.020 RESID 52 (V): H 9.110 9.110 8.994 0.116 RESID 53 (E): N 126.730 126.730 126.244 0.486 RESID 53 (E): HA 5.200 5.200 4.900 0.300 RESID 53 (E): C 174.980 174.980 174.929 0.051 RESID 53 (E): CA 55.500 55.500 55.464 0.036 RESID 53 (E): CB 31.410 31.410 31.636 -0.226 RESID 53 (E): H 8.570 8.570 8.572 -0.002 RESID 54 (L): N 126.200 126.200 125.538 0.662 RESID 54 (L): HA 5.010 5.010 4.843 0.167 RESID 54 (L): C 175.940 175.940 175.590 0.350 RESID 54 (L): CA 53.400 53.400 53.442 -0.042 RESID 54 (L): CB 47.360 47.360 47.248 0.112 RESID 54 (L): H 8.850 8.850 9.062 -0.212 RESID 55 (T): N 111.050 111.050 111.891 -0.841 RESID 55 (T): HA 5.210 5.210 4.582 0.628 RESID 55 (T): C 176.450 176.450 174.832 1.618 RESID 55 (T): CA 60.760 60.760 60.029 0.730 RESID 55 (T): CB 70.930 70.930 71.035 -0.105 RESID 55 (T): H 9.140 9.140 8.790 0.350 RESID 56 (F): N 119.120 119.120 123.085 -3.965 RESID 56 (F): HA 4.150 4.150 3.990 0.160 RESID 56 (F): CA 58.570 58.570 60.527 -1.957 RESID 56 (F): CB 37.830 37.830 38.818 -0.988 RESID 56 (F): H 8.100 8.100 8.113 -0.013 RESID 57 (G): N 103.400 103.400 112.338 -8.938 RESID 57 (G): C 174.880 174.880 175.134 -0.254 RESID 57 (G): CA 45.800 45.800 45.319 0.481 RESID 57 (G): H 8.360 8.360 8.618 -0.258 RESID 58 (Q): N 117.080 117.080 119.786 -2.706 RESID 58 (Q): HA 4.390 4.390 4.223 0.167 RESID 58 (Q): C 174.120 174.120 174.939 -0.819 RESID 58 (Q): CA 56.370 56.370 57.027 -0.657 RESID 58 (Q): CB 32.040 32.040 29.334 2.706 RESID 58 (Q): H 7.790 7.790 8.211 -0.421 RESID 59 (V): N 110.280 110.280 110.068 0.212 RESID 59 (V): HA 5.250 5.250 5.269 -0.019 RESID 59 (V): C 173.600 173.600 173.945 -0.345 RESID 59 (V): CA 58.820 58.820 58.892 -0.071 RESID 59 (V): CB 35.990 35.990 34.943 1.047 RESID 59 (V): H 7.350 7.350 7.203 0.147 RESID 60 (S): N 112.630 112.630 117.991 -5.361 RESID 60 (S): HA 4.910 4.910 4.880 0.030 RESID 60 (S): C 173.830 173.830 174.078 -0.248 RESID 60 (S): CA 56.860 56.860 56.443 0.417 RESID 60 (S): CB 66.280 66.280 65.043 1.237 RESID 60 (S): H 8.510 8.510 8.288 0.222 RESID 61 (K): N 124.640 124.640 126.491 -1.851 RESID 61 (K): HA 4.610 4.610 4.426 0.184 RESID 61 (K): C 176.290 176.290 176.755 -0.465 RESID 61 (K): CA 57.470 57.470 56.294 1.175 RESID 61 (K): CB 33.560 33.560 33.344 0.216 RESID 61 (K): H 8.720 8.720 8.667 0.053 N HA C CA CB H RESID 3 (P): ----- -0.145 ----- 0.498 -0.330 ----- RESID 4 (V): -2.101 -0.349 0.395 1.192 -0.644 0.149 RESID 5 (V): 0.606 -0.351 0.666 0.714 -0.496 -0.125 RESID 6 (E): 0.715 -0.274 0.074 0.762 -1.141 0.118 RESID 7 (V): -4.733 0.058 -0.507 -0.247 0.834 -0.264 RESID 8 (D): -1.005 -0.214 -0.681 0.570 -0.834 -0.287 RESID 9 (Y): -2.461 -0.143 -1.792 0.202 1.651 -1.062 RESID 10 (E): -0.377 -0.035 -0.339 -0.750 -2.667 -0.213 RESID 11 (V): 1.504 -0.629 -0.341 1.977 -0.256 0.022 RESID 12 (G): 0.880 ----- 0.060 -0.015 ----- 0.397 RESID 13 (E): 0.554 -0.156 0.273 1.159 0.165 0.150 RESID 14 (S): 2.070 -0.120 -0.481 1.168 0.096 0.184 RESID 15 (V): -3.275 0.022 -0.349 -0.616 0.816 -0.135 RESID 16 (T): -1.035 -0.154 -0.686 -0.453 -0.042 0.376 RESID 17 (V): 0.714 0.133 0.984 -0.125 -0.985 -0.174 RESID 18 (M): -1.773 0.243 -0.297 -1.854 -1.087 0.389 RESID 19 (D): -0.696 0.193 -1.468 -0.220 3.039 -0.265 RESID 20 (G): -2.454 ----- ----- 0.682 ----- 0.254 RESID 21 (P): ----- -0.172 1.230 -0.105 -0.006 ----- RESID 22 (F): -0.439 0.114 -2.300 -0.351 -1.179 1.160 RESID 23 (A): -1.519 -0.420 0.921 0.297 -0.525 0.072 RESID 24 (T): 1.156 0.130 0.331 2.275 2.505 0.366 RESID 25 (L): 4.942 -0.114 ----- 1.808 -5.393 0.526 RESID 26 (P): ----- 0.370 0.339 -0.692 0.702 ----- RESID 27 (A): -4.323 -0.050 0.374 0.043 0.947 -0.021 RESID 28 (T): -3.116 -0.016 0.373 -0.321 0.477 -0.598 RESID 29 (I): -4.255 -0.114 0.332 0.843 0.762 0.484 RESID 30 (S): 1.518 0.194 0.114 -0.681 0.539 1.210 RESID 31 (E): 0.805 -0.017 -0.496 0.696 1.082 0.403 RESID 32 (V): 0.732 0.086 -0.145 0.740 0.610 0.497 RESID 33 (N): -0.522 0.137 -0.890 -0.211 -0.466 -0.169 RESID 34 (A): 2.230 -0.122 0.173 0.321 -0.020 0.325 RESID 35 (E): -0.320 0.025 0.064 0.777 0.063 -0.053 RESID 36 (Q): -2.190 -0.216 -0.878 -0.114 0.467 -0.421 RESID 37 (Q): 0.767 -2.059 -0.465 -0.731 -0.512 -0.607 RESID 38 (K): -0.653 0.282 -0.135 -0.137 0.400 -0.541 RESID 39 (L): 0.810 0.554 1.576 -0.426 -0.195 0.296 RESID 40 (K): -1.405 0.313 1.201 0.849 -0.824 -0.519 RESID 41 (V): -4.436 0.447 0.365 -1.913 0.024 -0.026 RESID 42 (L): -5.561 0.280 2.299 -0.489 -0.821 -0.158 RESID 43 (V): -1.134 0.075 0.602 -0.195 -0.965 0.764 RESID 44 (S): -2.089 0.159 0.085 -0.882 -0.799 0.319 RESID 45 (I): 3.049 -0.238 ----- 0.356 -2.557 -0.670 RESID 46 (F): 2.451 0.122 -0.719 0.654 -0.505 0.310 RESID 47 (G): -9.288 ----- 0.234 0.610 ----- -0.532 RESID 48 (R): 2.426 0.346 ----- -0.503 -2.083 -0.672 RESID 49 (E): 0.341 -0.468 0.520 1.522 -2.208 0.233 RESID 50 (T): 3.205 0.106 ----- 0.465 2.416 0.978 RESID 51 (P): ----- 0.980 1.209 -0.600 -0.252 ----- RESID 52 (V): 0.586 -0.075 -0.661 1.267 0.020 0.116 RESID 53 (E): 0.486 0.300 0.051 0.036 -0.226 -0.002 RESID 54 (L): 0.662 0.167 0.350 -0.042 0.112 -0.212 RESID 55 (T): -0.841 0.628 1.618 0.730 -0.105 0.350 RESID 56 (F): -3.965 0.160 ----- -1.957 -0.988 -0.013 RESID 57 (G): -8.938 ----- -0.254 0.481 ----- -0.258 RESID 58 (Q): -2.706 0.167 -0.819 -0.657 2.706 -0.421 RESID 59 (V): 0.212 -0.019 -0.345 -0.071 1.047 0.147 RESID 60 (S): -5.361 0.030 -0.248 0.417 1.237 0.222 RESID 61 (K): -1.851 0.184 -0.465 1.175 0.216 0.053 DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 55 Average Difference: 0.935 +/- 2.787 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 64 Average Difference: -0.045 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 52 Average Difference: -0.020 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 60 Average Difference: -0.158 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.384 ppm Count: 56 Average Difference: 0.146 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 55 Average Difference: -0.045 +/- 0.452 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.223 0.447 RESID 2 (R): CA 54.250 54.250 57.812 -3.562 RESID 2 (R): CB 30.250 30.250 28.540 1.710 RESID 3 (P): HA 4.490 4.490 4.490 0.000 RESID 3 (P): CA 63.170 63.170 62.905 0.265 RESID 3 (P): CB 32.120 32.120 31.798 0.322 RESID 4 (V): N 121.160 121.160 122.862 -1.702 RESID 4 (V): HA 4.080 4.080 4.373 -0.293 RESID 4 (V): C 175.940 175.940 175.116 0.824 RESID 4 (V): CA 62.730 62.730 61.501 1.229 RESID 4 (V): CB 32.740 32.740 34.223 -1.483 RESID 4 (V): H 8.310 8.310 8.088 0.222 RESID 5 (V): N 123.660 123.660 120.598 3.062 RESID 5 (V): HA 4.200 4.200 4.452 -0.252 RESID 5 (V): C 175.520 175.520 175.242 0.278 RESID 5 (V): CA 61.940 61.940 60.620 1.320 RESID 5 (V): CB 33.130 33.130 33.663 -0.533 RESID 5 (V): H 8.160 8.160 8.175 -0.015 RESID 6 (E): N 125.610 125.610 123.546 2.064 RESID 6 (E): HA 4.330 4.330 4.229 0.101 RESID 6 (E): C 175.520 175.520 175.990 -0.470 RESID 6 (E): CA 56.560 56.560 57.114 -0.554 RESID 6 (E): CB 30.160 30.160 30.588 -0.428 RESID 6 (E): H 8.530 8.530 8.620 -0.090 RESID 7 (V): N 119.540 119.540 122.153 -2.613 RESID 7 (V): HA 4.170 4.170 4.002 0.168 RESID 7 (V): C 174.070 174.070 175.918 -1.848 RESID 7 (V): CA 61.230 61.230 63.622 -2.392 RESID 7 (V): CB 33.630 33.630 31.632 1.998 RESID 7 (V): H 8.030 8.030 8.458 -0.428 RESID 8 (D): N 123.880 123.880 119.205 4.675 RESID 8 (D): HA 4.630 4.630 4.542 0.088 RESID 8 (D): C 174.090 174.090 175.579 -1.489 RESID 8 (D): CA 53.590 53.590 55.676 -2.086 RESID 8 (D): CB 42.410 42.410 41.364 1.046 RESID 8 (D): H 8.040 8.040 8.157 -0.117 RESID 9 (Y): N 118.630 118.630 117.305 1.325 RESID 9 (Y): HA 4.770 4.770 5.062 -0.292 RESID 9 (Y): C 174.260 174.260 175.435 -1.175 RESID 9 (Y): CA 57.320 57.320 57.301 0.019 RESID 9 (Y): CB 42.770 42.770 42.557 0.213 RESID 9 (Y): H 7.760 7.760 8.075 -0.315 RESID 10 (E): N 119.600 119.600 120.875 -1.275 RESID 10 (E): HA 4.690 4.690 4.816 -0.126 RESID 10 (E): C 175.220 175.220 175.537 -0.317 RESID 10 (E): CA 53.880 53.880 54.553 -0.673 RESID 10 (E): CB 30.730 30.730 34.093 -3.362 RESID 10 (E): H 8.710 8.710 8.542 0.168 RESID 11 (V): N 121.500 121.500 121.677 -0.177 RESID 11 (V): HA 3.220 3.220 3.562 -0.342 RESID 11 (V): C 177.320 177.320 177.541 -0.221 RESID 11 (V): CA 65.750 65.750 64.595 1.155 RESID 11 (V): CB 31.500 31.500 31.208 0.292 RESID 11 (V): H 8.600 8.600 8.657 -0.057 RESID 12 (G): N 115.830 115.830 116.182 -0.352 RESID 12 (G): C 173.830 173.830 173.833 -0.003 RESID 12 (G): CA 44.710 44.710 44.724 -0.014 RESID 12 (G): H 8.990 8.990 8.721 0.269 RESID 13 (E): N 121.780 121.780 121.192 0.588 RESID 13 (E): HA 4.340 4.340 4.517 -0.177 RESID 13 (E): C 175.460 175.460 175.342 0.118 RESID 13 (E): CA 56.960 56.960 55.726 1.234 RESID 13 (E): CB 31.710 31.710 31.452 0.258 RESID 13 (E): H 7.760 7.760 7.770 -0.010 RESID 14 (S): N 119.230 119.230 117.220 2.010 RESID 14 (S): HA 5.350 5.350 5.358 -0.008 RESID 14 (S): C 173.600 173.600 174.132 -0.532 RESID 14 (S): CA 58.280 58.280 57.434 0.846 RESID 14 (S): CB 64.350 64.350 64.148 0.202 RESID 14 (S): H 8.650 8.650 8.492 0.158 RESID 15 (V): N 116.180 116.180 118.398 -2.218 RESID 15 (V): HA 5.010 5.010 4.817 0.193 RESID 15 (V): C 174.220 174.220 174.266 -0.046 RESID 15 (V): CA 58.810 58.810 59.527 -0.717 RESID 15 (V): CB 36.680 36.680 35.378 1.302 RESID 15 (V): H 8.920 8.920 9.156 -0.236 RESID 16 (T): N 116.710 116.710 116.853 -0.143 RESID 16 (T): HA 4.700 4.700 5.078 -0.378 RESID 16 (T): C 174.300 174.300 174.842 -0.542 RESID 16 (T): CA 61.850 61.850 61.634 0.216 RESID 16 (T): CB 70.070 70.070 70.492 -0.422 RESID 16 (T): H 8.890 8.890 8.151 0.739 RESID 17 (V): N 127.930 127.930 127.500 0.430 RESID 17 (V): HA 3.850 3.850 3.716 0.134 RESID 17 (V): C 176.880 176.880 175.721 1.159 RESID 17 (V): CA 64.550 64.550 64.558 -0.008 RESID 17 (V): CB 30.690 30.690 31.674 -0.984 RESID 17 (V): H 8.820 8.820 9.205 -0.385 RESID 18 (M): N 124.420 124.420 125.049 -0.629 RESID 18 (M): HA 4.860 4.860 4.716 0.144 RESID 18 (M): C 175.360 175.360 175.753 -0.393 RESID 18 (M): CA 54.440 54.440 54.479 -0.039 RESID 18 (M): CB 32.720 32.720 33.289 -0.569 RESID 18 (M): H 9.070 9.070 8.499 0.571 RESID 19 (D): N 118.000 118.000 119.529 -1.529 RESID 19 (D): HA 5.000 5.000 4.799 0.201 RESID 19 (D): C 174.380 174.380 175.992 -1.612 RESID 19 (D): CA 53.280 53.280 53.704 -0.424 RESID 19 (D): CB 46.230 46.230 42.685 3.545 RESID 19 (D): H 7.380 7.380 7.645 -0.265 RESID 20 (G): N 107.900 107.900 111.824 -3.924 RESID 20 (G): CA 45.270 45.270 44.716 0.554 RESID 20 (G): H 8.280 8.280 8.007 0.273 RESID 21 (P): HA 4.170 4.170 4.361 -0.191 RESID 21 (P): C 177.580 177.580 176.250 1.330 RESID 21 (P): CA 64.400 64.400 64.438 -0.038 RESID 21 (P): CB 31.670 31.670 31.715 -0.045 RESID 22 (F): N 116.800 116.800 117.428 -0.628 RESID 22 (F): HA 4.720 4.720 4.610 0.110 RESID 22 (F): C 173.130 173.130 175.325 -2.195 RESID 22 (F): CA 56.140 56.140 56.486 -0.346 RESID 22 (F): CB 36.950 36.950 38.107 -1.157 RESID 22 (F): H 8.870 8.870 7.779 1.091 RESID 23 (A): N 120.160 120.160 121.507 -1.347 RESID 23 (A): HA 3.590 3.590 4.053 -0.463 RESID 23 (A): C 178.830 178.830 178.086 0.744 RESID 23 (A): CA 53.570 53.570 53.233 0.336 RESID 23 (A): CB 18.470 18.470 19.094 -0.624 RESID 23 (A): H 7.410 7.410 7.419 -0.009 RESID 24 (T): N 114.390 114.390 112.905 1.485 RESID 24 (T): HA 4.060 4.060 3.892 0.168 RESID 24 (T): C 173.550 173.550 173.389 0.161 RESID 24 (T): CA 65.800 65.800 63.491 2.309 RESID 24 (T): CB 69.240 69.240 66.525 2.715 RESID 24 (T): H 9.140 9.140 8.855 0.285 RESID 25 (L): N 124.680 124.680 119.529 5.151 RESID 25 (L): HA 4.750 4.750 4.914 -0.164 RESID 25 (L): CA 53.630 53.630 51.825 1.805 RESID 25 (L): CB 40.310 40.310 45.582 -5.272 RESID 25 (L): H 8.090 8.090 7.525 0.565 RESID 26 (P): HA 5.150 5.150 4.735 0.415 RESID 26 (P): C 176.040 176.040 175.608 0.432 RESID 26 (P): CA 61.930 61.930 62.680 -0.750 RESID 26 (P): CB 32.390 32.390 31.916 0.474 RESID 27 (A): N 121.180 121.180 123.909 -2.729 RESID 27 (A): HA 5.020 5.020 4.987 0.033 RESID 27 (A): C 176.000 176.000 175.520 0.480 RESID 27 (A): CA 50.600 50.600 51.129 -0.529 RESID 27 (A): CB 24.120 24.120 23.030 1.090 RESID 27 (A): H 8.970 8.970 8.962 0.008 RESID 28 (T): N 113.950 113.950 119.166 -5.216 RESID 28 (T): HA 5.060 5.060 5.000 0.060 RESID 28 (T): C 174.890 174.890 174.529 0.361 RESID 28 (T): CA 60.810 60.810 61.221 -0.411 RESID 28 (T): CB 71.020 71.020 69.973 1.047 RESID 28 (T): H 7.960 7.960 8.246 -0.286 RESID 29 (I): N 125.420 125.420 128.959 -3.539 RESID 29 (I): HA 3.960 3.960 3.988 -0.028 RESID 29 (I): C 176.190 176.190 175.700 0.490 RESID 29 (I): CA 63.890 63.890 63.090 0.800 RESID 29 (I): CB 37.770 37.770 37.354 0.416 RESID 29 (I): H 8.940 8.940 8.595 0.345 RESID 30 (S): N 126.420 126.420 123.646 2.774 RESID 30 (S): HA 4.720 4.720 4.574 0.146 RESID 30 (S): C 173.780 173.780 173.746 0.034 RESID 30 (S): CA 59.130 59.130 58.027 1.103 RESID 30 (S): CB 64.890 64.890 64.413 0.477 RESID 30 (S): H 9.750 9.750 8.486 1.264 RESID 31 (E): N 120.570 120.570 120.052 0.518 RESID 31 (E): HA 4.510 4.510 4.515 -0.005 RESID 31 (E): C 173.520 173.520 173.903 -0.383 RESID 31 (E): CA 56.530 56.530 55.894 0.636 RESID 31 (E): CB 34.550 34.550 34.130 0.420 RESID 31 (E): H 7.980 7.980 7.616 0.364 RESID 32 (V): N 123.360 123.360 121.734 1.626 RESID 32 (V): HA 4.360 4.360 4.290 0.070 RESID 32 (V): C 174.100 174.100 174.166 -0.066 RESID 32 (V): CA 61.990 61.990 60.339 1.651 RESID 32 (V): CB 34.960 34.960 35.514 -0.554 RESID 32 (V): H 8.920 8.920 8.373 0.547 RESID 33 (N): N 126.240 126.240 127.358 -1.118 RESID 33 (N): HA 5.100 5.100 5.013 0.087 RESID 33 (N): C 174.950 174.950 175.119 -0.169 RESID 33 (N): CA 51.390 51.390 51.436 -0.046 RESID 33 (N): CB 38.510 38.510 38.578 -0.068 RESID 33 (N): H 8.880 8.880 9.127 -0.247 RESID 34 (A): N 126.960 126.960 127.652 -0.692 RESID 34 (A): HA 4.130 4.130 4.322 -0.192 RESID 34 (A): C 179.800 179.800 179.202 0.598 RESID 34 (A): CA 55.630 55.630 54.742 0.888 RESID 34 (A): CB 18.640 18.640 18.712 -0.072 RESID 34 (A): H 9.120 9.120 8.906 0.214 RESID 35 (E): N 118.690 118.690 118.729 -0.039 RESID 35 (E): HA 4.060 4.060 4.134 -0.074 RESID 35 (E): C 177.960 177.960 178.048 -0.088 RESID 35 (E): CA 59.730 59.730 58.714 1.016 RESID 35 (E): CB 29.330 29.330 29.786 -0.456 RESID 35 (E): H 8.710 8.710 8.577 0.133 RESID 36 (Q): N 113.480 113.480 115.977 -2.497 RESID 36 (Q): HA 4.290 4.290 4.484 -0.194 RESID 36 (Q): C 173.890 173.890 175.104 -1.214 RESID 36 (Q): CA 54.720 54.720 55.135 -0.415 RESID 36 (Q): CB 29.310 29.310 29.423 -0.113 RESID 36 (Q): H 7.240 7.240 7.777 -0.537 RESID 37 (Q): N 116.180 116.180 114.565 1.615 RESID 37 (Q): HA 2.140 2.140 4.143 -2.003 RESID 37 (Q): C 174.570 174.570 174.948 -0.378 RESID 37 (Q): CA 56.610 56.610 57.123 -0.513 RESID 37 (Q): CB 25.740 25.740 26.307 -0.567 RESID 37 (Q): H 7.550 7.550 7.936 -0.386 RESID 38 (K): N 116.330 116.330 118.190 -1.860 RESID 38 (K): HA 5.010 5.010 4.662 0.348 RESID 38 (K): C 173.820 173.820 174.338 -0.518 RESID 38 (K): CA 54.830 54.830 55.121 -0.291 RESID 38 (K): CB 37.800 37.800 35.509 2.291 RESID 38 (K): H 7.790 7.790 8.275 -0.485 RESID 39 (L): N 120.450 120.450 125.907 -5.457 RESID 39 (L): HA 5.040 5.040 4.341 0.699 RESID 39 (L): C 175.870 175.870 174.423 1.447 RESID 39 (L): CA 53.220 53.220 53.620 -0.400 RESID 39 (L): CB 46.580 46.580 44.961 1.619 RESID 39 (L): H 9.340 9.340 8.544 0.796 RESID 40 (K): N 120.660 120.660 122.357 -1.697 RESID 40 (K): HA 5.120 5.120 4.674 0.446 RESID 40 (K): C 176.120 176.120 174.692 1.428 RESID 40 (K): CA 55.820 55.820 55.053 0.767 RESID 40 (K): CB 34.380 34.380 35.850 -1.470 RESID 40 (K): H 8.590 8.590 8.869 -0.279 RESID 41 (V): N 117.680 117.680 121.971 -4.291 RESID 41 (V): HA 5.250 5.250 4.587 0.663 RESID 41 (V): C 173.490 173.490 173.199 0.291 RESID 41 (V): CA 57.650 57.650 59.571 -1.921 RESID 41 (V): CB 34.540 34.540 35.904 -1.364 RESID 41 (V): H 9.160 9.160 8.739 0.421 RESID 42 (L): N 120.900 120.900 126.342 -5.442 RESID 42 (L): HA 4.830 4.830 4.572 0.258 RESID 42 (L): C 176.810 176.810 174.981 1.829 RESID 42 (L): CA 53.340 53.340 53.706 -0.366 RESID 42 (L): CB 43.290 43.290 43.179 0.111 RESID 42 (L): H 8.970 8.970 8.476 0.494 RESID 43 (V): N 124.360 124.360 121.454 2.906 RESID 43 (V): HA 4.370 4.370 4.293 0.077 RESID 43 (V): C 174.820 174.820 174.654 0.166 RESID 43 (V): CA 60.450 60.450 59.886 0.563 RESID 43 (V): CB 34.000 34.000 34.091 -0.091 RESID 43 (V): H 8.670 8.670 7.874 0.796 RESID 44 (S): N 121.390 121.390 123.700 -2.310 RESID 44 (S): HA 4.770 4.770 4.567 0.203 RESID 44 (S): C 173.610 173.610 173.477 0.133 RESID 44 (S): CA 57.440 57.440 58.093 -0.653 RESID 44 (S): CB 63.070 63.070 63.521 -0.451 RESID 44 (S): H 8.870 8.870 8.540 0.330 RESID 45 (I): N 126.730 126.730 124.852 1.878 RESID 45 (I): HA 4.220 4.220 4.204 0.016 RESID 45 (I): CA 59.970 59.970 60.165 -0.195 RESID 45 (I): CB 39.060 39.060 40.563 -1.503 RESID 45 (I): H 8.320 8.320 8.983 -0.663 RESID 46 (F): N 125.740 125.740 124.016 1.724 RESID 46 (F): HA 4.350 4.350 4.254 0.096 RESID 46 (F): C 176.020 176.020 177.039 -1.019 RESID 46 (F): CA 58.510 58.510 59.802 -1.292 RESID 46 (F): CB 37.070 37.070 38.011 -0.941 RESID 46 (F): H 9.050 9.050 8.423 0.627 RESID 47 (G): N 104.300 104.300 113.154 -8.854 RESID 47 (G): C 173.560 173.560 173.453 0.107 RESID 47 (G): CA 45.550 45.550 45.064 0.486 RESID 47 (G): H 8.340 8.340 8.838 -0.498 RESID 48 (R): N 120.650 120.650 118.385 2.265 RESID 48 (R): HA 4.650 4.650 4.345 0.305 RESID 48 (R): CA 54.670 54.670 55.618 -0.948 RESID 48 (R): CB 31.910 31.910 33.311 -1.401 RESID 48 (R): H 7.870 7.870 8.421 -0.551 RESID 49 (E): N 126.100 126.100 126.008 0.092 RESID 49 (E): HA 4.660 4.660 5.149 -0.489 RESID 49 (E): C 176.320 176.320 175.722 0.598 RESID 49 (E): CA 56.740 56.740 55.341 1.399 RESID 49 (E): CB 30.290 30.290 32.797 -2.507 RESID 49 (E): H 8.790 8.790 8.645 0.145 RESID 50 (T): N 123.540 123.540 120.982 2.558 RESID 50 (T): HA 4.810 4.810 4.718 0.092 RESID 50 (T): CA 59.920 59.920 59.153 0.767 RESID 50 (T): CB 72.350 72.350 70.026 2.324 RESID 50 (T): H 9.110 9.110 8.072 1.038 RESID 51 (P): HA 5.330 5.330 4.296 1.034 RESID 51 (P): C 176.800 176.800 175.572 1.228 RESID 51 (P): CA 61.730 61.730 62.508 -0.778 RESID 51 (P): CB 32.110 32.110 32.285 -0.175 RESID 52 (V): N 123.010 123.010 122.899 0.111 RESID 52 (V): HA 4.270 4.270 4.324 -0.054 RESID 52 (V): C 173.750 173.750 174.634 -0.884 RESID 52 (V): CA 61.380 61.380 60.580 0.800 RESID 52 (V): CB 35.890 35.890 35.658 0.232 RESID 52 (V): H 9.110 9.110 8.827 0.283 RESID 53 (E): N 126.730 126.730 123.937 2.793 RESID 53 (E): HA 5.200 5.200 4.436 0.764 RESID 53 (E): C 174.980 174.980 175.620 -0.640 RESID 53 (E): CA 55.500 55.500 56.090 -0.590 RESID 53 (E): CB 31.410 31.410 31.252 0.158 RESID 53 (E): H 8.570 8.570 8.529 0.041 RESID 54 (L): N 126.200 126.200 121.668 4.532 RESID 54 (L): HA 5.010 5.010 4.879 0.131 RESID 54 (L): C 175.940 175.940 175.218 0.722 RESID 54 (L): CA 53.400 53.400 53.717 -0.317 RESID 54 (L): CB 47.360 47.360 46.085 1.275 RESID 54 (L): H 8.850 8.850 9.014 -0.164 RESID 55 (T): N 111.050 111.050 112.087 -1.037 RESID 55 (T): HA 5.210 5.210 4.550 0.660 RESID 55 (T): C 176.450 176.450 174.912 1.538 RESID 55 (T): CA 60.760 60.760 59.501 1.259 RESID 55 (T): CB 70.930 70.930 71.041 -0.111 RESID 55 (T): H 9.140 9.140 8.985 0.155 RESID 56 (F): N 119.120 119.120 121.936 -2.816 RESID 56 (F): HA 4.150 4.150 4.040 0.110 RESID 56 (F): CA 58.570 58.570 60.697 -2.127 RESID 56 (F): CB 37.830 37.830 39.048 -1.218 RESID 56 (F): H 8.100 8.100 8.027 0.073 RESID 57 (G): N 103.400 103.400 112.239 -8.839 RESID 57 (G): C 174.880 174.880 175.217 -0.337 RESID 57 (G): CA 45.800 45.800 45.513 0.287 RESID 57 (G): H 8.360 8.360 8.913 -0.553 RESID 58 (Q): N 117.080 117.080 119.369 -2.289 RESID 58 (Q): HA 4.390 4.390 4.170 0.220 RESID 58 (Q): C 174.120 174.120 174.935 -0.815 RESID 58 (Q): CA 56.370 56.370 57.193 -0.823 RESID 58 (Q): CB 32.040 32.040 29.421 2.619 RESID 58 (Q): H 7.790 7.790 7.959 -0.169 RESID 59 (V): N 110.280 110.280 111.065 -0.785 RESID 59 (V): HA 5.250 5.250 5.135 0.115 RESID 59 (V): C 173.600 173.600 174.481 -0.881 RESID 59 (V): CA 58.820 58.820 59.182 -0.362 RESID 59 (V): CB 35.990 35.990 35.482 0.508 RESID 59 (V): H 7.350 7.350 7.178 0.172 RESID 60 (S): N 112.630 112.630 119.253 -6.623 RESID 60 (S): HA 4.910 4.910 5.020 -0.110 RESID 60 (S): C 173.830 173.830 174.529 -0.699 RESID 60 (S): CA 56.860 56.860 56.832 0.028 RESID 60 (S): CB 66.280 66.280 65.467 0.813 RESID 60 (S): H 8.510 8.510 8.258 0.252 RESID 61 (K): N 124.640 124.640 124.500 0.140 RESID 61 (K): HA 4.610 4.610 4.377 0.233 RESID 61 (K): C 176.290 176.290 176.614 -0.324 RESID 61 (K): CA 57.470 57.470 56.457 1.013 RESID 61 (K): CB 33.560 33.560 33.326 0.234 RESID 61 (K): H 8.720 8.720 8.576 0.144 N HA C CA CB H RESID 3 (P): ----- 0.000 ----- 0.265 0.322 ----- RESID 4 (V): -1.702 -0.293 0.824 1.229 -1.483 0.222 RESID 5 (V): 3.062 -0.252 0.278 1.320 -0.533 -0.015 RESID 6 (E): 2.064 0.101 -0.470 -0.554 -0.428 -0.090 RESID 7 (V): -2.613 0.168 -1.848 -2.392 1.998 -0.428 RESID 8 (D): 4.675 0.088 -1.489 -2.086 1.046 -0.117 RESID 9 (Y): 1.325 -0.292 -1.175 0.019 0.213 -0.315 RESID 10 (E): -1.275 -0.126 -0.317 -0.673 -3.362 0.168 RESID 11 (V): -0.177 -0.342 -0.221 1.155 0.292 -0.057 RESID 12 (G): -0.352 ----- -0.003 -0.014 ----- 0.269 RESID 13 (E): 0.588 -0.177 0.118 1.234 0.258 -0.010 RESID 14 (S): 2.010 -0.008 -0.532 0.846 0.202 0.158 RESID 15 (V): -2.218 0.193 -0.046 -0.717 1.302 -0.236 RESID 16 (T): -0.143 -0.378 -0.542 0.216 -0.422 0.739 RESID 17 (V): 0.430 0.134 1.159 -0.008 -0.984 -0.385 RESID 18 (M): -0.629 0.144 -0.393 -0.039 -0.569 0.571 RESID 19 (D): -1.529 0.201 -1.612 -0.424 3.545 -0.265 RESID 20 (G): -3.924 ----- ----- 0.554 ----- 0.273 RESID 21 (P): ----- -0.191 1.330 -0.038 -0.045 ----- RESID 22 (F): -0.628 0.110 -2.195 -0.346 -1.157 1.091 RESID 23 (A): -1.347 -0.463 0.744 0.336 -0.624 -0.009 RESID 24 (T): 1.485 0.168 0.161 2.309 2.715 0.285 RESID 25 (L): 5.151 -0.164 ----- 1.805 -5.272 0.565 RESID 26 (P): ----- 0.415 0.432 -0.750 0.474 ----- RESID 27 (A): -2.729 0.033 0.480 -0.529 1.090 0.008 RESID 28 (T): -5.216 0.060 0.361 -0.411 1.047 -0.286 RESID 29 (I): -3.539 -0.028 0.490 0.800 0.416 0.345 RESID 30 (S): 2.774 0.146 0.034 1.103 0.477 1.264 RESID 31 (E): 0.518 -0.005 -0.383 0.636 0.420 0.364 RESID 32 (V): 1.626 0.070 -0.066 1.651 -0.554 0.547 RESID 33 (N): -1.118 0.087 -0.169 -0.046 -0.068 -0.247 RESID 34 (A): -0.692 -0.192 0.598 0.888 -0.072 0.214 RESID 35 (E): -0.039 -0.074 -0.088 1.016 -0.456 0.133 RESID 36 (Q): -2.497 -0.194 -1.214 -0.415 -0.113 -0.537 RESID 37 (Q): 1.615 -2.003 -0.378 -0.513 -0.567 -0.386 RESID 38 (K): -1.860 0.348 -0.518 -0.291 2.291 -0.485 RESID 39 (L): -5.457 0.699 1.447 -0.400 1.619 0.796 RESID 40 (K): -1.697 0.446 1.428 0.767 -1.470 -0.279 RESID 41 (V): -4.291 0.663 0.291 -1.921 -1.364 0.421 RESID 42 (L): -5.442 0.258 1.829 -0.366 0.111 0.494 RESID 43 (V): 2.906 0.077 0.166 0.563 -0.091 0.796 RESID 44 (S): -2.310 0.203 0.133 -0.653 -0.451 0.330 RESID 45 (I): 1.878 0.016 ----- -0.195 -1.503 -0.663 RESID 46 (F): 1.724 0.096 -1.019 -1.292 -0.941 0.627 RESID 47 (G): -8.854 ----- 0.107 0.486 ----- -0.498 RESID 48 (R): 2.265 0.305 ----- -0.948 -1.401 -0.551 RESID 49 (E): 0.092 -0.489 0.598 1.399 -2.507 0.145 RESID 50 (T): 2.558 0.092 ----- 0.767 2.324 1.038 RESID 51 (P): ----- 1.034 1.228 -0.778 -0.175 ----- RESID 52 (V): 0.111 -0.054 -0.884 0.800 0.232 0.283 RESID 53 (E): 2.793 0.764 -0.640 -0.590 0.158 0.041 RESID 54 (L): 4.532 0.131 0.722 -0.317 1.275 -0.164 RESID 55 (T): -1.037 0.660 1.538 1.259 -0.111 0.155 RESID 56 (F): -2.816 0.110 ----- -2.127 -1.218 0.073 RESID 57 (G): -8.839 ----- -0.337 0.287 ----- -0.553 RESID 58 (Q): -2.289 0.220 -0.815 -0.823 2.619 -0.169 RESID 59 (V): -0.785 0.115 -0.881 -0.362 0.508 0.172 RESID 60 (S): -6.623 -0.110 -0.699 0.028 0.813 0.252 RESID 61 (K): 0.140 0.233 -0.324 1.013 0.234 0.144 DATA CS_STAT_INFO N RMS: 3.120 ppm Count: 55 Average Difference: 0.697 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 64 Average Difference: -0.091 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 52 Average Difference: 0.053 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 60 Average Difference: -0.003 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 1.457 ppm Count: 56 Average Difference: -0.032 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 55 Average Difference: -0.113 +/- 0.442 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.155 0.515 RESID 2 (R): CA 54.250 54.250 58.167 -3.917 RESID 2 (R): CB 30.250 30.250 29.263 0.987 RESID 3 (P): HA 4.490 4.490 4.435 0.055 RESID 3 (P): CA 63.170 63.170 63.094 0.075 RESID 3 (P): CB 32.120 32.120 31.920 0.200 RESID 4 (V): N 121.160 121.160 118.549 2.611 RESID 4 (V): HA 4.080 4.080 4.417 -0.337 RESID 4 (V): C 175.940 175.940 174.648 1.292 RESID 4 (V): CA 62.730 62.730 59.820 2.910 RESID 4 (V): CB 32.740 32.740 34.019 -1.278 RESID 4 (V): H 8.310 8.310 8.102 0.208 RESID 5 (V): N 123.660 123.660 122.879 0.781 RESID 5 (V): HA 4.200 4.200 4.227 -0.027 RESID 5 (V): C 175.520 175.520 176.381 -0.861 RESID 5 (V): CA 61.940 61.940 61.582 0.358 RESID 5 (V): CB 33.130 33.130 31.942 1.188 RESID 5 (V): H 8.160 8.160 8.274 -0.114 RESID 6 (E): N 125.610 125.610 126.082 -0.472 RESID 6 (E): HA 4.330 4.330 4.033 0.297 RESID 6 (E): C 175.520 175.520 175.943 -0.423 RESID 6 (E): CA 56.560 56.560 58.461 -1.901 RESID 6 (E): CB 30.160 30.160 29.903 0.257 RESID 6 (E): H 8.530 8.530 8.851 -0.321 RESID 7 (V): N 119.540 119.540 116.577 2.963 RESID 7 (V): HA 4.170 4.170 4.160 0.010 RESID 7 (V): C 174.070 174.070 175.482 -1.412 RESID 7 (V): CA 61.230 61.230 61.372 -0.142 RESID 7 (V): CB 33.630 33.630 34.068 -0.438 RESID 7 (V): H 8.030 8.030 7.574 0.456 RESID 8 (D): N 123.880 123.880 121.733 2.147 RESID 8 (D): HA 4.630 4.630 4.422 0.208 RESID 8 (D): C 174.090 174.090 175.166 -1.076 RESID 8 (D): CA 53.590 53.590 55.575 -1.986 RESID 8 (D): CB 42.410 42.410 41.494 0.916 RESID 8 (D): H 8.040 8.040 8.659 -0.619 RESID 9 (Y): N 118.630 118.630 116.666 1.964 RESID 9 (Y): HA 4.770 4.770 4.880 -0.110 RESID 9 (Y): C 174.260 174.260 174.932 -0.672 RESID 9 (Y): CA 57.320 57.320 56.897 0.423 RESID 9 (Y): CB 42.770 42.770 42.166 0.604 RESID 9 (Y): H 7.760 7.760 7.841 -0.081 RESID 10 (E): N 119.600 119.600 119.617 -0.017 RESID 10 (E): HA 4.690 4.690 4.769 -0.079 RESID 10 (E): C 175.220 175.220 175.476 -0.256 RESID 10 (E): CA 53.880 53.880 54.580 -0.700 RESID 10 (E): CB 30.730 30.730 33.621 -2.891 RESID 10 (E): H 8.710 8.710 8.900 -0.190 RESID 11 (V): N 121.500 121.500 120.038 1.462 RESID 11 (V): HA 3.220 3.220 3.677 -0.457 RESID 11 (V): C 177.320 177.320 177.419 -0.099 RESID 11 (V): CA 65.750 65.750 64.312 1.438 RESID 11 (V): CB 31.500 31.500 31.705 -0.205 RESID 11 (V): H 8.600 8.600 8.596 0.004 RESID 12 (G): N 115.830 115.830 114.972 0.858 RESID 12 (G): C 173.830 173.830 173.670 0.160 RESID 12 (G): CA 44.710 44.710 44.565 0.145 RESID 12 (G): H 8.990 8.990 8.549 0.441 RESID 13 (E): N 121.780 121.780 121.326 0.454 RESID 13 (E): HA 4.340 4.340 4.564 -0.224 RESID 13 (E): C 175.460 175.460 174.944 0.516 RESID 13 (E): CA 56.960 56.960 55.565 1.395 RESID 13 (E): CB 31.710 31.710 31.998 -0.288 RESID 13 (E): H 7.760 7.760 7.637 0.123 RESID 14 (S): N 119.230 119.230 118.003 1.227 RESID 14 (S): HA 5.350 5.350 5.431 -0.081 RESID 14 (S): C 173.600 173.600 173.524 0.076 RESID 14 (S): CA 58.280 58.280 56.941 1.339 RESID 14 (S): CB 64.350 64.350 64.737 -0.387 RESID 14 (S): H 8.650 8.650 8.459 0.191 RESID 15 (V): N 116.180 116.180 119.441 -3.261 RESID 15 (V): HA 5.010 5.010 4.713 0.297 RESID 15 (V): C 174.220 174.220 174.532 -0.312 RESID 15 (V): CA 58.810 58.810 60.133 -1.323 RESID 15 (V): CB 36.680 36.680 35.158 1.522 RESID 15 (V): H 8.920 8.920 8.799 0.121 RESID 16 (T): N 116.710 116.710 120.274 -3.564 RESID 16 (T): HA 4.700 4.700 4.652 0.048 RESID 16 (T): C 174.300 174.300 174.842 -0.542 RESID 16 (T): CA 61.850 61.850 63.065 -1.215 RESID 16 (T): CB 70.070 70.070 69.247 0.823 RESID 16 (T): H 8.890 8.890 8.087 0.803 RESID 17 (V): N 127.930 127.930 128.237 -0.307 RESID 17 (V): HA 3.850 3.850 3.651 0.199 RESID 17 (V): C 176.880 176.880 175.571 1.309 RESID 17 (V): CA 64.550 64.550 65.033 -0.483 RESID 17 (V): CB 30.690 30.690 31.940 -1.250 RESID 17 (V): H 8.820 8.820 8.988 -0.168 RESID 18 (M): N 124.420 124.420 124.585 -0.165 RESID 18 (M): HA 4.860 4.860 4.730 0.130 RESID 18 (M): C 175.360 175.360 175.806 -0.446 RESID 18 (M): CA 54.440 54.440 54.850 -0.410 RESID 18 (M): CB 32.720 32.720 33.848 -1.128 RESID 18 (M): H 9.070 9.070 8.246 0.824 RESID 19 (D): N 118.000 118.000 120.686 -2.686 RESID 19 (D): HA 5.000 5.000 4.755 0.245 RESID 19 (D): C 174.380 174.380 176.576 -2.196 RESID 19 (D): CA 53.280 53.280 54.271 -0.991 RESID 19 (D): CB 46.230 46.230 41.747 4.483 RESID 19 (D): H 7.380 7.380 7.773 -0.393 RESID 20 (G): N 107.900 107.900 113.094 -5.194 RESID 20 (G): CA 45.270 45.270 44.715 0.555 RESID 20 (G): H 8.280 8.280 7.876 0.404 RESID 21 (P): HA 4.170 4.170 4.421 -0.251 RESID 21 (P): C 177.580 177.580 176.342 1.238 RESID 21 (P): CA 64.400 64.400 64.484 -0.083 RESID 21 (P): CB 31.670 31.670 31.783 -0.113 RESID 22 (F): N 116.800 116.800 117.416 -0.616 RESID 22 (F): HA 4.720 4.720 4.564 0.156 RESID 22 (F): C 173.130 173.130 175.492 -2.362 RESID 22 (F): CA 56.140 56.140 56.941 -0.801 RESID 22 (F): CB 36.950 36.950 38.311 -1.361 RESID 22 (F): H 8.870 8.870 7.861 1.009 RESID 23 (A): N 120.160 120.160 121.459 -1.299 RESID 23 (A): HA 3.590 3.590 4.122 -0.532 RESID 23 (A): C 178.830 178.830 178.032 0.798 RESID 23 (A): CA 53.570 53.570 53.271 0.299 RESID 23 (A): CB 18.470 18.470 19.007 -0.537 RESID 23 (A): H 7.410 7.410 7.335 0.075 RESID 24 (T): N 114.390 114.390 112.914 1.476 RESID 24 (T): HA 4.060 4.060 3.871 0.189 RESID 24 (T): C 173.550 173.550 173.419 0.131 RESID 24 (T): CA 65.800 65.800 63.523 2.277 RESID 24 (T): CB 69.240 69.240 66.525 2.715 RESID 24 (T): H 9.140 9.140 8.999 0.141 RESID 25 (L): N 124.680 124.680 119.829 4.851 RESID 25 (L): HA 4.750 4.750 4.873 -0.123 RESID 25 (L): CA 53.630 53.630 51.910 1.720 RESID 25 (L): CB 40.310 40.310 45.664 -5.354 RESID 25 (L): H 8.090 8.090 7.537 0.553 RESID 26 (P): HA 5.150 5.150 4.470 0.680 RESID 26 (P): C 176.040 176.040 175.578 0.462 RESID 26 (P): CA 61.930 61.930 62.663 -0.733 RESID 26 (P): CB 32.390 32.390 31.300 1.090 RESID 27 (A): N 121.180 121.180 126.925 -5.745 RESID 27 (A): HA 5.020 5.020 4.597 0.423 RESID 27 (A): C 176.000 176.000 175.588 0.412 RESID 27 (A): CA 50.600 50.600 50.591 0.009 RESID 27 (A): CB 24.120 24.120 22.911 1.209 RESID 27 (A): H 8.970 8.970 8.672 0.298 RESID 28 (T): N 113.950 113.950 116.668 -2.718 RESID 28 (T): HA 5.060 5.060 4.982 0.078 RESID 28 (T): C 174.890 174.890 174.118 0.772 RESID 28 (T): CA 60.810 60.810 60.926 -0.116 RESID 28 (T): CB 71.020 71.020 70.240 0.780 RESID 28 (T): H 7.960 7.960 8.260 -0.300 RESID 29 (I): N 125.420 125.420 128.711 -3.291 RESID 29 (I): HA 3.960 3.960 3.978 -0.018 RESID 29 (I): C 176.190 176.190 175.899 0.291 RESID 29 (I): CA 63.890 63.890 63.083 0.807 RESID 29 (I): CB 37.770 37.770 37.204 0.566 RESID 29 (I): H 8.940 8.940 8.744 0.196 RESID 30 (S): N 126.420 126.420 123.420 3.000 RESID 30 (S): HA 4.720 4.720 4.527 0.193 RESID 30 (S): C 173.780 173.780 174.065 -0.285 RESID 30 (S): CA 59.130 59.130 58.574 0.556 RESID 30 (S): CB 64.890 64.890 64.585 0.305 RESID 30 (S): H 9.750 9.750 8.490 1.260 RESID 31 (E): N 120.570 120.570 119.599 0.971 RESID 31 (E): HA 4.510 4.510 4.629 -0.119 RESID 31 (E): C 173.520 173.520 173.696 -0.176 RESID 31 (E): CA 56.530 56.530 55.223 1.307 RESID 31 (E): CB 34.550 34.550 33.490 1.060 RESID 31 (E): H 7.980 7.980 7.703 0.277 RESID 32 (V): N 123.360 123.360 122.597 0.763 RESID 32 (V): HA 4.360 4.360 4.298 0.062 RESID 32 (V): C 174.100 174.100 174.265 -0.165 RESID 32 (V): CA 61.990 61.990 60.208 1.782 RESID 32 (V): CB 34.960 34.960 35.102 -0.142 RESID 32 (V): H 8.920 8.920 8.397 0.523 RESID 33 (N): N 126.240 126.240 126.447 -0.207 RESID 33 (N): HA 5.100 5.100 4.964 0.136 RESID 33 (N): C 174.950 174.950 175.208 -0.258 RESID 33 (N): CA 51.390 51.390 51.377 0.013 RESID 33 (N): CB 38.510 38.510 38.518 -0.008 RESID 33 (N): H 8.880 8.880 9.242 -0.362 RESID 34 (A): N 126.960 126.960 128.128 -1.168 RESID 34 (A): HA 4.130 4.130 4.213 -0.083 RESID 34 (A): C 179.800 179.800 180.005 -0.205 RESID 34 (A): CA 55.630 55.630 54.989 0.641 RESID 34 (A): CB 18.640 18.640 18.712 -0.072 RESID 34 (A): H 9.120 9.120 8.955 0.165 RESID 35 (E): N 118.690 118.690 119.359 -0.669 RESID 35 (E): HA 4.060 4.060 4.058 0.002 RESID 35 (E): C 177.960 177.960 178.131 -0.171 RESID 35 (E): CA 59.730 59.730 58.846 0.884 RESID 35 (E): CB 29.330 29.330 29.559 -0.229 RESID 35 (E): H 8.710 8.710 8.736 -0.026 RESID 36 (Q): N 113.480 113.480 115.112 -1.632 RESID 36 (Q): HA 4.290 4.290 4.453 -0.163 RESID 36 (Q): C 173.890 173.890 174.583 -0.693 RESID 36 (Q): CA 54.720 54.720 55.127 -0.407 RESID 36 (Q): CB 29.310 29.310 29.193 0.117 RESID 36 (Q): H 7.240 7.240 7.810 -0.570 RESID 37 (Q): N 116.180 116.180 115.161 1.019 RESID 37 (Q): HA 2.140 2.140 4.077 -1.937 RESID 37 (Q): C 174.570 174.570 175.326 -0.756 RESID 37 (Q): CA 56.610 56.610 56.954 -0.344 RESID 37 (Q): CB 25.740 25.740 26.439 -0.699 RESID 37 (Q): H 7.550 7.550 7.762 -0.212 RESID 38 (K): N 116.330 116.330 118.137 -1.807 RESID 38 (K): HA 5.010 5.010 4.732 0.278 RESID 38 (K): C 173.820 173.820 174.516 -0.696 RESID 38 (K): CA 54.830 54.830 55.150 -0.320 RESID 38 (K): CB 37.800 37.800 35.239 2.561 RESID 38 (K): H 7.790 7.790 8.422 -0.632 RESID 39 (L): N 120.450 120.450 126.400 -5.950 RESID 39 (L): HA 5.040 5.040 4.395 0.645 RESID 39 (L): C 175.870 175.870 174.432 1.438 RESID 39 (L): CA 53.220 53.220 53.648 -0.428 RESID 39 (L): CB 46.580 46.580 44.928 1.652 RESID 39 (L): H 9.340 9.340 8.702 0.638 RESID 40 (K): N 120.660 120.660 122.973 -2.313 RESID 40 (K): HA 5.120 5.120 4.829 0.291 RESID 40 (K): C 176.120 176.120 175.244 0.876 RESID 40 (K): CA 55.820 55.820 54.778 1.042 RESID 40 (K): CB 34.380 34.380 35.266 -0.886 RESID 40 (K): H 8.590 8.590 9.004 -0.414 RESID 41 (V): N 117.680 117.680 118.079 -0.399 RESID 41 (V): HA 5.250 5.250 4.828 0.422 RESID 41 (V): C 173.490 173.490 173.293 0.197 RESID 41 (V): CA 57.650 57.650 59.847 -2.197 RESID 41 (V): CB 34.540 34.540 34.695 -0.155 RESID 41 (V): H 9.160 9.160 8.951 0.209 RESID 42 (L): N 120.900 120.900 126.633 -5.733 RESID 42 (L): HA 4.830 4.830 4.643 0.187 RESID 42 (L): C 176.810 176.810 174.382 2.428 RESID 42 (L): CA 53.340 53.340 53.525 -0.185 RESID 42 (L): CB 43.290 43.290 44.990 -1.700 RESID 42 (L): H 8.970 8.970 8.905 0.065 RESID 43 (V): N 124.360 124.360 124.994 -0.634 RESID 43 (V): HA 4.370 4.370 4.354 0.016 RESID 43 (V): C 174.820 174.820 174.450 0.370 RESID 43 (V): CA 60.450 60.450 61.037 -0.587 RESID 43 (V): CB 34.000 34.000 35.064 -1.064 RESID 43 (V): H 8.670 8.670 7.831 0.839 RESID 44 (S): N 121.390 121.390 123.659 -2.269 RESID 44 (S): HA 4.770 4.770 4.612 0.158 RESID 44 (S): C 173.610 173.610 173.366 0.244 RESID 44 (S): CA 57.440 57.440 57.593 -0.153 RESID 44 (S): CB 63.070 63.070 63.416 -0.346 RESID 44 (S): H 8.870 8.870 8.404 0.466 RESID 45 (I): N 126.730 126.730 124.998 1.732 RESID 45 (I): HA 4.220 4.220 4.233 -0.013 RESID 45 (I): CA 59.970 59.970 58.826 1.144 RESID 45 (I): CB 39.060 39.060 40.011 -0.951 RESID 45 (I): H 8.320 8.320 8.999 -0.679 RESID 46 (F): N 125.740 125.740 123.320 2.420 RESID 46 (F): HA 4.350 4.350 4.251 0.099 RESID 46 (F): C 176.020 176.020 177.008 -0.988 RESID 46 (F): CA 58.510 58.510 59.868 -1.358 RESID 46 (F): CB 37.070 37.070 38.123 -1.053 RESID 46 (F): H 9.050 9.050 8.341 0.709 RESID 47 (G): N 104.300 104.300 113.439 -9.139 RESID 47 (G): C 173.560 173.560 173.448 0.112 RESID 47 (G): CA 45.550 45.550 45.109 0.441 RESID 47 (G): H 8.340 8.340 8.840 -0.500 RESID 48 (R): N 120.650 120.650 118.403 2.247 RESID 48 (R): HA 4.650 4.650 4.351 0.299 RESID 48 (R): CA 54.670 54.670 55.645 -0.975 RESID 48 (R): CB 31.910 31.910 33.356 -1.446 RESID 48 (R): H 7.870 7.870 8.470 -0.600 RESID 49 (E): N 126.100 126.100 126.620 -0.520 RESID 49 (E): HA 4.660 4.660 5.163 -0.503 RESID 49 (E): C 176.320 176.320 175.784 0.536 RESID 49 (E): CA 56.740 56.740 55.368 1.372 RESID 49 (E): CB 30.290 30.290 32.701 -2.411 RESID 49 (E): H 8.790 8.790 8.668 0.122 RESID 50 (T): N 123.540 123.540 120.939 2.601 RESID 50 (T): HA 4.810 4.810 4.742 0.068 RESID 50 (T): CA 59.920 59.920 59.017 0.903 RESID 50 (T): CB 72.350 72.350 69.684 2.666 RESID 50 (T): H 9.110 9.110 8.139 0.971 RESID 51 (P): HA 5.330 5.330 4.333 0.997 RESID 51 (P): C 176.800 176.800 175.618 1.182 RESID 51 (P): CA 61.730 61.730 62.314 -0.584 RESID 51 (P): CB 32.110 32.110 32.523 -0.413 RESID 52 (V): N 123.010 123.010 119.982 3.028 RESID 52 (V): HA 4.270 4.270 4.432 -0.162 RESID 52 (V): C 173.750 173.750 173.628 0.122 RESID 52 (V): CA 61.380 61.380 59.800 1.580 RESID 52 (V): CB 35.890 35.890 35.448 0.442 RESID 52 (V): H 9.110 9.110 8.627 0.483 RESID 53 (E): N 126.730 126.730 127.062 -0.332 RESID 53 (E): HA 5.200 5.200 4.435 0.765 RESID 53 (E): C 174.980 174.980 174.976 0.004 RESID 53 (E): CA 55.500 55.500 55.435 0.065 RESID 53 (E): CB 31.410 31.410 31.004 0.406 RESID 53 (E): H 8.570 8.570 8.531 0.039 RESID 54 (L): N 126.200 126.200 126.382 -0.182 RESID 54 (L): HA 5.010 5.010 4.915 0.095 RESID 54 (L): C 175.940 175.940 175.744 0.196 RESID 54 (L): CA 53.400 53.400 53.054 0.346 RESID 54 (L): CB 47.360 47.360 46.985 0.375 RESID 54 (L): H 8.850 8.850 8.970 -0.120 RESID 55 (T): N 111.050 111.050 110.917 0.133 RESID 55 (T): HA 5.210 5.210 4.588 0.622 RESID 55 (T): C 176.450 176.450 174.833 1.617 RESID 55 (T): CA 60.760 60.760 59.931 0.829 RESID 55 (T): CB 70.930 70.930 71.396 -0.466 RESID 55 (T): H 9.140 9.140 8.337 0.803 RESID 56 (F): N 119.120 119.120 121.231 -2.111 RESID 56 (F): HA 4.150 4.150 4.215 -0.065 RESID 56 (F): CA 58.570 58.570 60.714 -2.144 RESID 56 (F): CB 37.830 37.830 38.893 -1.063 RESID 56 (F): H 8.100 8.100 8.317 -0.217 RESID 57 (G): N 103.400 103.400 112.781 -9.381 RESID 57 (G): C 174.880 174.880 175.118 -0.238 RESID 57 (G): CA 45.800 45.800 45.293 0.507 RESID 57 (G): H 8.360 8.360 8.702 -0.342 RESID 58 (Q): N 117.080 117.080 119.805 -2.725 RESID 58 (Q): HA 4.390 4.390 4.141 0.249 RESID 58 (Q): C 174.120 174.120 174.965 -0.845 RESID 58 (Q): CA 56.370 56.370 56.890 -0.520 RESID 58 (Q): CB 32.040 32.040 29.299 2.741 RESID 58 (Q): H 7.790 7.790 8.008 -0.218 RESID 59 (V): N 110.280 110.280 111.233 -0.953 RESID 59 (V): HA 5.250 5.250 4.609 0.641 RESID 59 (V): C 173.600 173.600 174.041 -0.441 RESID 59 (V): CA 58.820 58.820 59.356 -0.536 RESID 59 (V): CB 35.990 35.990 35.157 0.833 RESID 59 (V): H 7.350 7.350 7.183 0.167 RESID 60 (S): N 112.630 112.630 118.536 -5.906 RESID 60 (S): HA 4.910 4.910 4.880 0.030 RESID 60 (S): C 173.830 173.830 174.223 -0.393 RESID 60 (S): CA 56.860 56.860 57.689 -0.829 RESID 60 (S): CB 66.280 66.280 65.280 1.000 RESID 60 (S): H 8.510 8.510 8.185 0.325 RESID 61 (K): N 124.640 124.640 123.785 0.855 RESID 61 (K): HA 4.610 4.610 4.402 0.208 RESID 61 (K): C 176.290 176.290 176.541 -0.251 RESID 61 (K): CA 57.470 57.470 56.449 1.022 RESID 61 (K): CB 33.560 33.560 33.485 0.075 RESID 61 (K): H 8.720 8.720 8.562 0.158 N HA C CA CB H RESID 3 (P): ----- 0.055 ----- 0.075 0.200 ----- RESID 4 (V): 2.611 -0.337 1.292 2.910 -1.278 0.208 RESID 5 (V): 0.781 -0.027 -0.861 0.358 1.188 -0.114 RESID 6 (E): -0.472 0.297 -0.423 -1.901 0.257 -0.321 RESID 7 (V): 2.963 0.010 -1.412 -0.142 -0.438 0.456 RESID 8 (D): 2.147 0.208 -1.076 -1.986 0.916 -0.619 RESID 9 (Y): 1.964 -0.110 -0.672 0.423 0.604 -0.081 RESID 10 (E): -0.017 -0.079 -0.256 -0.700 -2.891 -0.190 RESID 11 (V): 1.462 -0.457 -0.099 1.438 -0.205 0.004 RESID 12 (G): 0.858 ----- 0.160 0.145 ----- 0.441 RESID 13 (E): 0.454 -0.224 0.516 1.395 -0.288 0.123 RESID 14 (S): 1.227 -0.081 0.076 1.339 -0.387 0.191 RESID 15 (V): -3.261 0.297 -0.312 -1.323 1.522 0.121 RESID 16 (T): -3.564 0.048 -0.542 -1.215 0.823 0.803 RESID 17 (V): -0.307 0.199 1.309 -0.483 -1.250 -0.168 RESID 18 (M): -0.165 0.130 -0.446 -0.410 -1.128 0.824 RESID 19 (D): -2.686 0.245 -2.196 -0.991 4.483 -0.393 RESID 20 (G): -5.194 ----- ----- 0.555 ----- 0.404 RESID 21 (P): ----- -0.251 1.238 -0.083 -0.113 ----- RESID 22 (F): -0.616 0.156 -2.362 -0.801 -1.361 1.009 RESID 23 (A): -1.299 -0.532 0.798 0.299 -0.537 0.075 RESID 24 (T): 1.476 0.189 0.131 2.277 2.715 0.141 RESID 25 (L): 4.851 -0.123 ----- 1.720 -5.354 0.553 RESID 26 (P): ----- 0.680 0.462 -0.733 1.090 ----- RESID 27 (A): -5.745 0.423 0.412 0.009 1.209 0.298 RESID 28 (T): -2.718 0.078 0.772 -0.116 0.780 -0.300 RESID 29 (I): -3.291 -0.018 0.291 0.807 0.566 0.196 RESID 30 (S): 3.000 0.193 -0.285 0.556 0.305 1.260 RESID 31 (E): 0.971 -0.119 -0.176 1.307 1.060 0.277 RESID 32 (V): 0.763 0.062 -0.165 1.782 -0.142 0.523 RESID 33 (N): -0.207 0.136 -0.258 0.013 -0.008 -0.362 RESID 34 (A): -1.168 -0.083 -0.205 0.641 -0.072 0.165 RESID 35 (E): -0.669 0.002 -0.171 0.884 -0.229 -0.026 RESID 36 (Q): -1.632 -0.163 -0.693 -0.407 0.117 -0.570 RESID 37 (Q): 1.019 -1.937 -0.756 -0.344 -0.699 -0.212 RESID 38 (K): -1.807 0.278 -0.696 -0.320 2.561 -0.632 RESID 39 (L): -5.950 0.645 1.438 -0.428 1.652 0.638 RESID 40 (K): -2.313 0.291 0.876 1.042 -0.886 -0.414 RESID 41 (V): -0.399 0.422 0.197 -2.197 -0.155 0.209 RESID 42 (L): -5.733 0.187 2.428 -0.185 -1.700 0.065 RESID 43 (V): -0.634 0.016 0.370 -0.587 -1.064 0.839 RESID 44 (S): -2.269 0.158 0.244 -0.153 -0.346 0.466 RESID 45 (I): 1.732 -0.013 ----- 1.144 -0.951 -0.679 RESID 46 (F): 2.420 0.099 -0.988 -1.358 -1.053 0.709 RESID 47 (G): -9.139 ----- 0.112 0.441 ----- -0.500 RESID 48 (R): 2.247 0.299 ----- -0.975 -1.446 -0.600 RESID 49 (E): -0.520 -0.503 0.536 1.372 -2.411 0.122 RESID 50 (T): 2.601 0.068 ----- 0.903 2.666 0.971 RESID 51 (P): ----- 0.997 1.182 -0.584 -0.413 ----- RESID 52 (V): 3.028 -0.162 0.122 1.580 0.442 0.483 RESID 53 (E): -0.332 0.765 0.004 0.065 0.406 0.039 RESID 54 (L): -0.182 0.095 0.196 0.346 0.375 -0.120 RESID 55 (T): 0.133 0.622 1.617 0.829 -0.466 0.803 RESID 56 (F): -2.111 -0.065 ----- -2.144 -1.063 -0.217 RESID 57 (G): -9.381 ----- -0.238 0.507 ----- -0.342 RESID 58 (Q): -2.725 0.249 -0.845 -0.520 2.741 -0.218 RESID 59 (V): -0.953 0.641 -0.441 -0.536 0.833 0.167 RESID 60 (S): -5.906 0.030 -0.393 -0.829 1.000 0.325 RESID 61 (K): 0.855 0.208 -0.251 1.022 0.075 0.158 DATA CS_STAT_INFO N RMS: 3.060 ppm Count: 55 Average Difference: 0.796 +/- 2.982 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 64 Average Difference: -0.114 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.875 ppm Count: 52 Average Difference: 0.008 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 60 Average Difference: -0.030 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.501 ppm Count: 56 Average Difference: -0.058 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 55 Average Difference: -0.127 +/- 0.464 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.670 4.670 4.602 0.068 RESID 2 (R): CA 54.250 54.250 54.936 -0.686 RESID 2 (R): CB 30.250 30.250 31.356 -1.106 RESID 3 (P): HA 4.490 4.490 4.528 -0.038 RESID 3 (P): CA 63.170 63.170 62.710 0.460 RESID 3 (P): CB 32.120 32.120 32.712 -0.592 RESID 4 (V): N 121.160 121.160 121.907 -0.747 RESID 4 (V): HA 4.080 4.080 4.280 -0.200 RESID 4 (V): C 175.940 175.940 176.142 -0.202 RESID 4 (V): CA 62.730 62.730 61.700 1.030 RESID 4 (V): CB 32.740 32.740 34.048 -1.308 RESID 4 (V): H 8.310 8.310 8.052 0.258 RESID 5 (V): N 123.660 123.660 126.492 -2.832 RESID 5 (V): HA 4.200 4.200 3.884 0.316 RESID 5 (V): C 175.520 175.520 177.297 -1.777 RESID 5 (V): CA 61.940 61.940 63.970 -2.030 RESID 5 (V): CB 33.130 33.130 32.272 0.859 RESID 5 (V): H 8.160 8.160 8.589 -0.429 RESID 6 (E): N 125.610 125.610 119.497 6.113 RESID 6 (E): HA 4.330 4.330 3.921 0.409 RESID 6 (E): C 175.520 175.520 178.299 -2.779 RESID 6 (E): CA 56.560 56.560 59.022 -2.462 RESID 6 (E): CB 30.160 30.160 29.151 1.009 RESID 6 (E): H 8.530 8.530 8.491 0.039 RESID 7 (V): N 119.540 119.540 115.732 3.808 RESID 7 (V): HA 4.170 4.170 3.664 0.506 RESID 7 (V): C 174.070 174.070 174.622 -0.552 RESID 7 (V): CA 61.230 61.230 64.028 -2.799 RESID 7 (V): CB 33.630 33.630 32.162 1.468 RESID 7 (V): H 8.030 8.030 7.386 0.644 RESID 8 (D): N 123.880 123.880 118.807 5.073 RESID 8 (D): HA 4.630 4.630 4.674 -0.044 RESID 8 (D): C 174.090 174.090 174.144 -0.054 RESID 8 (D): CA 53.590 53.590 52.652 0.938 RESID 8 (D): CB 42.410 42.410 42.284 0.126 RESID 8 (D): H 8.040 8.040 7.447 0.593 RESID 9 (Y): N 118.630 118.630 120.885 -2.255 RESID 9 (Y): HA 4.770 4.770 4.790 -0.020 RESID 9 (Y): C 174.260 174.260 175.749 -1.489 RESID 9 (Y): CA 57.320 57.320 57.816 -0.496 RESID 9 (Y): CB 42.770 42.770 40.961 1.809 RESID 9 (Y): H 7.760 7.760 8.611 -0.851 RESID 10 (E): N 119.600 119.600 120.641 -1.041 RESID 10 (E): HA 4.690 4.690 4.709 -0.019 RESID 10 (E): C 175.220 175.220 175.482 -0.262 RESID 10 (E): CA 53.880 53.880 54.839 -0.959 RESID 10 (E): CB 30.730 30.730 33.395 -2.665 RESID 10 (E): H 8.710 8.710 8.593 0.117 RESID 11 (V): N 121.500 121.500 121.664 -0.164 RESID 11 (V): HA 3.220 3.220 3.742 -0.522 RESID 11 (V): C 177.320 177.320 177.501 -0.181 RESID 11 (V): CA 65.750 65.750 64.597 1.153 RESID 11 (V): CB 31.500 31.500 31.837 -0.337 RESID 11 (V): H 8.600 8.600 8.639 -0.039 RESID 12 (G): N 115.830 115.830 114.835 0.995 RESID 12 (G): C 173.830 173.830 174.053 -0.223 RESID 12 (G): CA 44.710 44.710 44.702 0.008 RESID 12 (G): H 8.990 8.990 8.638 0.352 RESID 13 (E): N 121.780 121.780 121.102 0.678 RESID 13 (E): HA 4.340 4.340 4.524 -0.184 RESID 13 (E): C 175.460 175.460 175.546 -0.086 RESID 13 (E): CA 56.960 56.960 55.142 1.818 RESID 13 (E): CB 31.710 31.710 31.251 0.459 RESID 13 (E): H 7.760 7.760 7.624 0.136 RESID 14 (S): N 119.230 119.230 117.356 1.874 RESID 14 (S): HA 5.350 5.350 5.257 0.093 RESID 14 (S): C 173.600 173.600 173.921 -0.321 RESID 14 (S): CA 58.280 58.280 57.631 0.649 RESID 14 (S): CB 64.350 64.350 64.267 0.083 RESID 14 (S): H 8.650 8.650 8.465 0.185 RESID 15 (V): N 116.180 116.180 117.701 -1.521 RESID 15 (V): HA 5.010 5.010 4.953 0.057 RESID 15 (V): C 174.220 174.220 174.060 0.160 RESID 15 (V): CA 58.810 58.810 59.675 -0.865 RESID 15 (V): CB 36.680 36.680 35.346 1.333 RESID 15 (V): H 8.920 8.920 9.015 -0.095 RESID 16 (T): N 116.710 116.710 117.810 -1.100 RESID 16 (T): HA 4.700 4.700 5.072 -0.372 RESID 16 (T): C 174.300 174.300 174.953 -0.653 RESID 16 (T): CA 61.850 61.850 61.622 0.228 RESID 16 (T): CB 70.070 70.070 70.287 -0.217 RESID 16 (T): H 8.890 8.890 8.424 0.466 RESID 17 (V): N 127.930 127.930 126.676 1.254 RESID 17 (V): HA 3.850 3.850 3.701 0.149 RESID 17 (V): C 176.880 176.880 175.492 1.388 RESID 17 (V): CA 64.550 64.550 64.547 0.003 RESID 17 (V): CB 30.690 30.690 31.892 -1.202 RESID 17 (V): H 8.820 8.820 9.248 -0.428 RESID 18 (M): N 124.420 124.420 126.004 -1.584 RESID 18 (M): HA 4.860 4.860 4.630 0.230 RESID 18 (M): C 175.360 175.360 175.577 -0.217 RESID 18 (M): CA 54.440 54.440 56.180 -1.740 RESID 18 (M): CB 32.720 32.720 34.187 -1.467 RESID 18 (M): H 9.070 9.070 8.618 0.452 RESID 19 (D): N 118.000 118.000 119.200 -1.200 RESID 19 (D): HA 5.000 5.000 4.824 0.176 RESID 19 (D): C 174.380 174.380 175.938 -1.558 RESID 19 (D): CA 53.280 53.280 53.534 -0.254 RESID 19 (D): CB 46.230 46.230 42.909 3.321 RESID 19 (D): H 7.380 7.380 7.635 -0.255 RESID 20 (G): N 107.900 107.900 111.585 -3.685 RESID 20 (G): CA 45.270 45.270 44.688 0.582 RESID 20 (G): H 8.280 8.280 8.066 0.214 RESID 21 (P): HA 4.170 4.170 4.380 -0.210 RESID 21 (P): C 177.580 177.580 176.124 1.456 RESID 21 (P): CA 64.400 64.400 64.458 -0.058 RESID 21 (P): CB 31.670 31.670 31.696 -0.026 RESID 22 (F): N 116.800 116.800 116.718 0.082 RESID 22 (F): HA 4.720 4.720 4.615 0.105 RESID 22 (F): C 173.130 173.130 175.204 -2.074 RESID 22 (F): CA 56.140 56.140 56.874 -0.734 RESID 22 (F): CB 36.950 36.950 38.455 -1.505 RESID 22 (F): H 8.870 8.870 7.781 1.089 RESID 23 (A): N 120.160 120.160 122.352 -2.192 RESID 23 (A): HA 3.590 3.590 4.053 -0.463 RESID 23 (A): C 178.830 178.830 178.315 0.515 RESID 23 (A): CA 53.570 53.570 53.215 0.355 RESID 23 (A): CB 18.470 18.470 18.884 -0.414 RESID 23 (A): H 7.410 7.410 7.437 -0.027 RESID 24 (T): N 114.390 114.390 113.163 1.227 RESID 24 (T): HA 4.060 4.060 3.833 0.227 RESID 24 (T): C 173.550 173.550 173.353 0.197 RESID 24 (T): CA 65.800 65.800 62.593 3.207 RESID 24 (T): CB 69.240 69.240 67.485 1.755 RESID 24 (T): H 9.140 9.140 8.953 0.187 RESID 25 (L): N 124.680 124.680 119.456 5.224 RESID 25 (L): HA 4.750 4.750 4.956 -0.206 RESID 25 (L): CA 53.630 53.630 51.456 2.174 RESID 25 (L): CB 40.310 40.310 45.560 -5.250 RESID 25 (L): H 8.090 8.090 7.510 0.580 RESID 26 (P): HA 5.150 5.150 4.692 0.458 RESID 26 (P): C 176.040 176.040 175.609 0.431 RESID 26 (P): CA 61.930 61.930 62.672 -0.742 RESID 26 (P): CB 32.390 32.390 31.921 0.469 RESID 27 (A): N 121.180 121.180 123.769 -2.589 RESID 27 (A): HA 5.020 5.020 4.693 0.327 RESID 27 (A): C 176.000 176.000 175.371 0.629 RESID 27 (A): CA 50.600 50.600 51.288 -0.688 RESID 27 (A): CB 24.120 24.120 23.038 1.082 RESID 27 (A): H 8.970 8.970 8.882 0.088 RESID 28 (T): N 113.950 113.950 119.504 -5.554 RESID 28 (T): HA 5.060 5.060 4.918 0.142 RESID 28 (T): C 174.890 174.890 174.490 0.400 RESID 28 (T): CA 60.810 60.810 61.580 -0.770 RESID 28 (T): CB 71.020 71.020 69.859 1.161 RESID 28 (T): H 7.960 7.960 8.445 -0.485 RESID 29 (I): N 125.420 125.420 129.455 -4.035 RESID 29 (I): HA 3.960 3.960 3.941 0.019 RESID 29 (I): C 176.190 176.190 176.121 0.069 RESID 29 (I): CA 63.890 63.890 62.953 0.937 RESID 29 (I): CB 37.770 37.770 36.936 0.834 RESID 29 (I): H 8.940 8.940 8.372 0.568 RESID 30 (S): N 126.420 126.420 124.682 1.738 RESID 30 (S): HA 4.720 4.720 4.507 0.213 RESID 30 (S): C 173.780 173.780 174.134 -0.354 RESID 30 (S): CA 59.130 59.130 59.452 -0.322 RESID 30 (S): CB 64.890 64.890 64.213 0.677 RESID 30 (S): H 9.750 9.750 8.379 1.371 RESID 31 (E): N 120.570 120.570 119.419 1.151 RESID 31 (E): HA 4.510 4.510 4.522 -0.012 RESID 31 (E): C 173.520 173.520 174.094 -0.574 RESID 31 (E): CA 56.530 56.530 55.995 0.535 RESID 31 (E): CB 34.550 34.550 34.220 0.330 RESID 31 (E): H 7.980 7.980 7.728 0.252 RESID 32 (V): N 123.360 123.360 120.780 2.580 RESID 32 (V): HA 4.360 4.360 4.330 0.030 RESID 32 (V): C 174.100 174.100 173.965 0.135 RESID 32 (V): CA 61.990 61.990 60.305 1.685 RESID 32 (V): CB 34.960 34.960 35.598 -0.638 RESID 32 (V): H 8.920 8.920 8.317 0.603 RESID 33 (N): N 126.240 126.240 126.808 -0.568 RESID 33 (N): HA 5.100 5.100 5.033 0.067 RESID 33 (N): C 174.950 174.950 175.144 -0.194 RESID 33 (N): CA 51.390 51.390 51.620 -0.230 RESID 33 (N): CB 38.510 38.510 38.691 -0.181 RESID 33 (N): H 8.880 8.880 9.183 -0.303 RESID 34 (A): N 126.960 126.960 127.507 -0.547 RESID 34 (A): HA 4.130 4.130 4.316 -0.186 RESID 34 (A): C 179.800 179.800 179.652 0.148 RESID 34 (A): CA 55.630 55.630 54.701 0.929 RESID 34 (A): CB 18.640 18.640 18.727 -0.087 RESID 34 (A): H 9.120 9.120 8.973 0.147 RESID 35 (E): N 118.690 118.690 119.552 -0.862 RESID 35 (E): HA 4.060 4.060 4.068 -0.008 RESID 35 (E): C 177.960 177.960 177.939 0.021 RESID 35 (E): CA 59.730 59.730 58.981 0.749 RESID 35 (E): CB 29.330 29.330 29.619 -0.288 RESID 35 (E): H 8.710 8.710 8.460 0.250 RESID 36 (Q): N 113.480 113.480 115.674 -2.194 RESID 36 (Q): HA 4.290 4.290 4.591 -0.301 RESID 36 (Q): C 173.890 173.890 174.674 -0.784 RESID 36 (Q): CA 54.720 54.720 54.706 0.014 RESID 36 (Q): CB 29.310 29.310 28.449 0.861 RESID 36 (Q): H 7.240 7.240 7.865 -0.625 RESID 37 (Q): N 116.180 116.180 114.228 1.952 RESID 37 (Q): HA 2.140 2.140 4.220 -2.080 RESID 37 (Q): C 174.570 174.570 175.150 -0.580 RESID 37 (Q): CA 56.610 56.610 57.406 -0.796 RESID 37 (Q): CB 25.740 25.740 26.400 -0.660 RESID 37 (Q): H 7.550 7.550 7.972 -0.422 RESID 38 (K): N 116.330 116.330 117.180 -0.850 RESID 38 (K): HA 5.010 5.010 4.590 0.420 RESID 38 (K): C 173.820 173.820 173.726 0.094 RESID 38 (K): CA 54.830 54.830 55.011 -0.181 RESID 38 (K): CB 37.800 37.800 36.808 0.992 RESID 38 (K): H 7.790 7.790 8.495 -0.705 RESID 39 (L): N 120.450 120.450 121.753 -1.303 RESID 39 (L): HA 5.040 5.040 4.446 0.594 RESID 39 (L): C 175.870 175.870 173.881 1.989 RESID 39 (L): CA 53.220 53.220 53.567 -0.347 RESID 39 (L): CB 46.580 46.580 46.053 0.527 RESID 39 (L): H 9.340 9.340 8.988 0.352 RESID 40 (K): N 120.660 120.660 123.661 -3.001 RESID 40 (K): HA 5.120 5.120 4.676 0.444 RESID 40 (K): C 176.120 176.120 174.429 1.691 RESID 40 (K): CA 55.820 55.820 54.881 0.939 RESID 40 (K): CB 34.380 34.380 35.797 -1.417 RESID 40 (K): H 8.590 8.590 8.963 -0.373 RESID 41 (V): N 117.680 117.680 125.384 -7.704 RESID 41 (V): HA 5.250 5.250 4.642 0.608 RESID 41 (V): C 173.490 173.490 172.734 0.756 RESID 41 (V): CA 57.650 57.650 59.898 -2.248 RESID 41 (V): CB 34.540 34.540 36.184 -1.644 RESID 41 (V): H 9.160 9.160 8.809 0.351 RESID 42 (L): N 120.900 120.900 128.234 -7.334 RESID 42 (L): HA 4.830 4.830 4.638 0.192 RESID 42 (L): C 176.810 176.810 173.997 2.813 RESID 42 (L): CA 53.340 53.340 53.451 -0.111 RESID 42 (L): CB 43.290 43.290 45.281 -1.991 RESID 42 (L): H 8.970 8.970 8.747 0.223 RESID 43 (V): N 124.360 124.360 124.600 -0.240 RESID 43 (V): HA 4.370 4.370 4.353 0.017 RESID 43 (V): C 174.820 174.820 174.416 0.404 RESID 43 (V): CA 60.450 60.450 59.814 0.636 RESID 43 (V): CB 34.000 34.000 34.722 -0.723 RESID 43 (V): H 8.670 8.670 7.786 0.884 RESID 44 (S): N 121.390 121.390 123.185 -1.795 RESID 44 (S): HA 4.770 4.770 4.603 0.167 RESID 44 (S): C 173.610 173.610 173.498 0.112 RESID 44 (S): CA 57.440 57.440 57.636 -0.196 RESID 44 (S): CB 63.070 63.070 63.202 -0.132 RESID 44 (S): H 8.870 8.870 8.367 0.503 RESID 45 (I): N 126.730 126.730 124.727 2.003 RESID 45 (I): HA 4.220 4.220 4.244 -0.024 RESID 45 (I): CA 59.970 59.970 60.112 -0.142 RESID 45 (I): CB 39.060 39.060 40.728 -1.668 RESID 45 (I): H 8.320 8.320 9.028 -0.708 RESID 46 (F): N 125.740 125.740 124.282 1.458 RESID 46 (F): HA 4.350 4.350 4.183 0.167 RESID 46 (F): C 176.020 176.020 176.626 -0.606 RESID 46 (F): CA 58.510 58.510 59.739 -1.229 RESID 46 (F): CB 37.070 37.070 38.183 -1.113 RESID 46 (F): H 9.050 9.050 8.660 0.390 RESID 47 (G): N 104.300 104.300 112.572 -8.272 RESID 47 (G): C 173.560 173.560 173.828 -0.268 RESID 47 (G): CA 45.550 45.550 45.223 0.327 RESID 47 (G): H 8.340 8.340 8.735 -0.395 RESID 48 (R): N 120.650 120.650 118.284 2.366 RESID 48 (R): HA 4.650 4.650 4.421 0.229 RESID 48 (R): CA 54.670 54.670 55.450 -0.780 RESID 48 (R): CB 31.910 31.910 34.145 -2.235 RESID 48 (R): H 7.870 7.870 8.678 -0.808 RESID 49 (E): N 126.100 126.100 126.174 -0.074 RESID 49 (E): HA 4.660 4.660 5.168 -0.508 RESID 49 (E): C 176.320 176.320 175.904 0.416 RESID 49 (E): CA 56.740 56.740 55.341 1.399 RESID 49 (E): CB 30.290 30.290 32.103 -1.813 RESID 49 (E): H 8.790 8.790 8.635 0.155 RESID 50 (T): N 123.540 123.540 120.829 2.711 RESID 50 (T): HA 4.810 4.810 4.745 0.065 RESID 50 (T): CA 59.920 59.920 59.395 0.525 RESID 50 (T): CB 72.350 72.350 69.462 2.889 RESID 50 (T): H 9.110 9.110 8.156 0.954 RESID 51 (P): HA 5.330 5.330 4.341 0.989 RESID 51 (P): C 176.800 176.800 175.633 1.167 RESID 51 (P): CA 61.730 61.730 62.288 -0.558 RESID 51 (P): CB 32.110 32.110 32.442 -0.332 RESID 52 (V): N 123.010 123.010 121.119 1.891 RESID 52 (V): HA 4.270 4.270 4.403 -0.133 RESID 52 (V): C 173.750 173.750 173.594 0.156 RESID 52 (V): CA 61.380 61.380 59.805 1.575 RESID 52 (V): CB 35.890 35.890 36.455 -0.565 RESID 52 (V): H 9.110 9.110 8.779 0.331 RESID 53 (E): N 126.730 126.730 127.459 -0.729 RESID 53 (E): HA 5.200 5.200 4.435 0.765 RESID 53 (E): C 174.980 174.980 174.989 -0.009 RESID 53 (E): CA 55.500 55.500 55.627 -0.127 RESID 53 (E): CB 31.410 31.410 30.746 0.664 RESID 53 (E): H 8.570 8.570 8.559 0.011 RESID 54 (L): N 126.200 126.200 126.881 -0.681 RESID 54 (L): HA 5.010 5.010 5.002 0.008 RESID 54 (L): C 175.940 175.940 175.791 0.149 RESID 54 (L): CA 53.400 53.400 52.726 0.674 RESID 54 (L): CB 47.360 47.360 47.106 0.254 RESID 54 (L): H 8.850 8.850 8.879 -0.029 RESID 55 (T): N 111.050 111.050 111.123 -0.073 RESID 55 (T): HA 5.210 5.210 4.555 0.655 RESID 55 (T): C 176.450 176.450 174.719 1.731 RESID 55 (T): CA 60.760 60.760 59.694 1.065 RESID 55 (T): CB 70.930 70.930 71.025 -0.094 RESID 55 (T): H 9.140 9.140 8.749 0.391 RESID 56 (F): N 119.120 119.120 123.400 -4.280 RESID 56 (F): HA 4.150 4.150 4.434 -0.284 RESID 56 (F): CA 58.570 58.570 61.216 -2.646 RESID 56 (F): CB 37.830 37.830 38.091 -0.261 RESID 56 (F): H 8.100 8.100 8.168 -0.068 RESID 57 (G): N 103.400 103.400 113.279 -9.879 RESID 57 (G): C 174.880 174.880 175.056 -0.176 RESID 57 (G): CA 45.800 45.800 45.266 0.534 RESID 57 (G): H 8.360 8.360 8.520 -0.160 RESID 58 (Q): N 117.080 117.080 120.081 -3.001 RESID 58 (Q): HA 4.390 4.390 4.174 0.216 RESID 58 (Q): C 174.120 174.120 175.032 -0.912 RESID 58 (Q): CA 56.370 56.370 57.045 -0.675 RESID 58 (Q): CB 32.040 32.040 29.391 2.649 RESID 58 (Q): H 7.790 7.790 8.303 -0.513 RESID 59 (V): N 110.280 110.280 110.788 -0.508 RESID 59 (V): HA 5.250 5.250 5.200 0.050 RESID 59 (V): C 173.600 173.600 173.886 -0.286 RESID 59 (V): CA 58.820 58.820 59.060 -0.241 RESID 59 (V): CB 35.990 35.990 35.249 0.741 RESID 59 (V): H 7.350 7.350 7.242 0.108 RESID 60 (S): N 112.630 112.630 116.673 -4.043 RESID 60 (S): HA 4.910 4.910 4.915 -0.005 RESID 60 (S): C 173.830 173.830 174.449 -0.619 RESID 60 (S): CA 56.860 56.860 56.230 0.630 RESID 60 (S): CB 66.280 66.280 64.872 1.408 RESID 60 (S): H 8.510 8.510 8.117 0.393 RESID 61 (K): N 124.640 124.640 125.884 -1.244 RESID 61 (K): HA 4.610 4.610 4.378 0.232 RESID 61 (K): C 176.290 176.290 176.500 -0.210 RESID 61 (K): CA 57.470 57.470 56.216 1.254 RESID 61 (K): CB 33.560 33.560 33.599 -0.039 RESID 61 (K): H 8.720 8.720 8.611 0.109 N HA C CA CB H RESID 3 (P): ----- -0.038 ----- 0.460 -0.592 ----- RESID 4 (V): -0.747 -0.200 -0.202 1.030 -1.308 0.258 RESID 5 (V): -2.832 0.316 -1.777 -2.030 0.859 -0.429 RESID 6 (E): 6.113 0.409 -2.779 -2.462 1.009 0.039 RESID 7 (V): 3.808 0.506 -0.552 -2.799 1.468 0.644 RESID 8 (D): 5.073 -0.044 -0.054 0.938 0.126 0.593 RESID 9 (Y): -2.255 -0.020 -1.489 -0.496 1.809 -0.851 RESID 10 (E): -1.041 -0.019 -0.262 -0.959 -2.665 0.117 RESID 11 (V): -0.164 -0.522 -0.181 1.153 -0.337 -0.039 RESID 12 (G): 0.995 ----- -0.223 0.008 ----- 0.352 RESID 13 (E): 0.678 -0.184 -0.086 1.818 0.459 0.136 RESID 14 (S): 1.874 0.093 -0.321 0.649 0.083 0.185 RESID 15 (V): -1.521 0.057 0.160 -0.865 1.333 -0.095 RESID 16 (T): -1.100 -0.372 -0.653 0.228 -0.217 0.466 RESID 17 (V): 1.254 0.149 1.388 0.003 -1.202 -0.428 RESID 18 (M): -1.584 0.230 -0.217 -1.740 -1.467 0.452 RESID 19 (D): -1.200 0.176 -1.558 -0.254 3.321 -0.255 RESID 20 (G): -3.685 ----- ----- 0.582 ----- 0.214 RESID 21 (P): ----- -0.210 1.456 -0.058 -0.026 ----- RESID 22 (F): 0.082 0.105 -2.074 -0.734 -1.505 1.089 RESID 23 (A): -2.192 -0.463 0.515 0.355 -0.414 -0.027 RESID 24 (T): 1.227 0.227 0.197 3.207 1.755 0.187 RESID 25 (L): 5.224 -0.206 ----- 2.174 -5.250 0.580 RESID 26 (P): ----- 0.458 0.431 -0.742 0.469 ----- RESID 27 (A): -2.589 0.327 0.629 -0.688 1.082 0.088 RESID 28 (T): -5.554 0.142 0.400 -0.770 1.161 -0.485 RESID 29 (I): -4.035 0.019 0.069 0.937 0.834 0.568 RESID 30 (S): 1.738 0.213 -0.354 -0.322 0.677 1.371 RESID 31 (E): 1.151 -0.012 -0.574 0.535 0.330 0.252 RESID 32 (V): 2.580 0.030 0.135 1.685 -0.638 0.603 RESID 33 (N): -0.568 0.067 -0.194 -0.230 -0.181 -0.303 RESID 34 (A): -0.547 -0.186 0.148 0.929 -0.087 0.147 RESID 35 (E): -0.862 -0.008 0.021 0.749 -0.288 0.250 RESID 36 (Q): -2.194 -0.301 -0.784 0.014 0.861 -0.625 RESID 37 (Q): 1.952 -2.080 -0.580 -0.796 -0.660 -0.422 RESID 38 (K): -0.850 0.420 0.094 -0.181 0.992 -0.705 RESID 39 (L): -1.303 0.594 1.989 -0.347 0.527 0.352 RESID 40 (K): -3.001 0.444 1.691 0.939 -1.417 -0.373 RESID 41 (V): -7.704 0.608 0.756 -2.248 -1.644 0.351 RESID 42 (L): -7.334 0.192 2.813 -0.111 -1.991 0.223 RESID 43 (V): -0.240 0.017 0.404 0.636 -0.723 0.884 RESID 44 (S): -1.795 0.167 0.112 -0.196 -0.132 0.503 RESID 45 (I): 2.003 -0.024 ----- -0.142 -1.668 -0.708 RESID 46 (F): 1.458 0.167 -0.606 -1.229 -1.113 0.390 RESID 47 (G): -8.272 ----- -0.268 0.327 ----- -0.395 RESID 48 (R): 2.366 0.229 ----- -0.780 -2.235 -0.808 RESID 49 (E): -0.074 -0.508 0.416 1.399 -1.813 0.155 RESID 50 (T): 2.711 0.065 ----- 0.525 2.889 0.954 RESID 51 (P): ----- 0.989 1.167 -0.558 -0.332 ----- RESID 52 (V): 1.891 -0.133 0.156 1.575 -0.565 0.331 RESID 53 (E): -0.729 0.765 -0.009 -0.127 0.664 0.011 RESID 54 (L): -0.681 0.008 0.149 0.674 0.254 -0.029 RESID 55 (T): -0.073 0.655 1.731 1.065 -0.094 0.391 RESID 56 (F): -4.280 -0.284 ----- -2.646 -0.261 -0.068 RESID 57 (G): -9.879 ----- -0.176 0.534 ----- -0.160 RESID 58 (Q): -3.001 0.216 -0.912 -0.675 2.649 -0.513 RESID 59 (V): -0.508 0.050 -0.286 -0.241 0.741 0.108 RESID 60 (S): -4.043 -0.005 -0.619 0.630 1.408 0.393 RESID 61 (K): -1.244 0.232 -0.210 1.254 -0.039 0.109 DATA CS_STAT_INFO N RMS: 3.279 ppm Count: 55 Average Difference: 0.827 +/- 3.202 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 64 Average Difference: -0.096 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 52 Average Difference: 0.019 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 60 Average Difference: -0.015 +/- 1.163 ppm DATA CS_STAT_INFO CB RMS: 1.432 ppm Count: 56 Average Difference: 0.075 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 55 Average Difference: -0.110 +/- 0.477 ppm