For BMRB entry 18770: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 109.110 -0.500 RESID 3 (G): C 173.770 173.770 174.610 -0.840 RESID 3 (G): CA 45.260 45.260 44.754 0.506 RESID 3 (G): H 8.380 8.380 7.933 0.447 RESID 4 (I): N 120.930 120.930 119.271 1.659 RESID 4 (I): HA 4.390 4.390 4.006 0.384 RESID 4 (I): C 175.060 175.060 176.225 -1.165 RESID 4 (I): CA 60.630 60.630 61.733 -1.103 RESID 4 (I): H 7.660 7.660 8.079 -0.419 RESID 5 (S): N 121.380 121.380 116.189 5.191 RESID 5 (S): HA 4.720 4.720 4.427 0.293 RESID 5 (S): C 175.650 175.650 175.862 -0.212 RESID 5 (S): CA 57.380 57.380 58.031 -0.651 RESID 5 (S): H 8.210 8.210 7.655 0.555 RESID 6 (I): N 123.490 123.490 128.080 -4.590 RESID 6 (I): HA 3.810 3.810 3.933 -0.123 RESID 6 (I): C 176.630 176.630 177.218 -0.588 RESID 6 (I): CA 64.050 64.050 63.974 0.076 RESID 6 (I): H 9.140 9.140 8.723 0.417 RESID 7 (W): N 119.410 119.410 119.861 -0.451 RESID 7 (W): HA 4.420 4.420 4.236 0.184 RESID 7 (W): C 177.700 177.700 178.050 -0.350 RESID 7 (W): CA 59.660 59.660 61.837 -2.177 RESID 7 (W): H 7.580 7.580 8.167 -0.587 RESID 8 (Q): N 118.180 118.180 118.430 -0.250 RESID 8 (Q): HA 3.760 3.760 4.133 -0.373 RESID 8 (Q): C 177.770 177.770 178.277 -0.507 RESID 8 (Q): CA 59.500 59.500 58.872 0.628 RESID 8 (Q): H 7.210 7.210 7.827 -0.617 RESID 9 (L): N 118.440 118.440 119.766 -1.326 RESID 9 (L): HA 3.940 3.940 4.042 -0.102 RESID 9 (L): C 178.140 178.140 178.793 -0.653 RESID 9 (L): CA 58.080 58.080 57.269 0.811 RESID 9 (L): H 7.740 7.740 7.598 0.142 RESID 10 (L): N 118.570 118.570 120.899 -2.329 RESID 10 (L): HA 4.000 4.000 3.829 0.171 RESID 10 (L): C 177.920 177.920 178.727 -0.807 RESID 10 (L): CA 58.220 58.220 58.209 0.011 RESID 10 (L): H 8.240 8.240 7.797 0.443 RESID 11 (I): N 118.100 118.100 119.547 -1.447 RESID 11 (I): HA 3.720 3.720 3.615 0.105 RESID 11 (I): C 177.290 177.290 177.588 -0.298 RESID 11 (I): CA 65.440 65.440 65.050 0.390 RESID 11 (I): H 7.750 7.750 7.759 -0.009 RESID 12 (I): N 119.200 119.200 119.925 -0.725 RESID 12 (I): HA 3.590 3.590 3.584 0.006 RESID 12 (I): C 176.920 176.920 177.563 -0.643 RESID 12 (I): CA 65.670 65.670 65.408 0.262 RESID 12 (I): H 7.780 7.780 7.610 0.170 RESID 13 (A): N 121.380 121.380 122.410 -1.030 RESID 13 (A): HA 3.870 3.870 4.001 -0.131 RESID 13 (A): C 178.600 178.600 179.533 -0.933 RESID 13 (A): CA 55.960 55.960 55.336 0.624 RESID 13 (A): CB 18.640 18.640 17.969 0.671 RESID 13 (A): H 8.430 8.430 8.260 0.170 RESID 14 (V): N 116.960 116.960 119.273 -2.313 RESID 14 (V): HA 3.480 3.480 3.523 -0.043 RESID 14 (V): C 177.270 177.270 177.939 -0.669 RESID 14 (V): CA 67.530 67.530 66.747 0.783 RESID 14 (V): H 8.240 8.240 7.569 0.671 RESID 15 (I): N 119.670 119.670 120.145 -0.475 RESID 15 (I): HA 3.580 3.580 3.614 -0.034 RESID 15 (I): C 177.460 177.460 177.857 -0.397 RESID 15 (I): CA 66.420 66.420 65.790 0.631 RESID 15 (I): H 8.110 8.110 7.553 0.557 RESID 16 (V): N 118.470 118.470 119.997 -1.527 RESID 16 (V): HA 3.720 3.720 3.714 0.006 RESID 16 (V): C 178.120 178.120 178.209 -0.089 RESID 16 (V): CA 67.830 67.830 67.235 0.595 RESID 16 (V): H 8.510 8.510 7.745 0.765 RESID 17 (V): N 120.380 120.380 119.327 1.053 RESID 17 (V): HA 3.570 3.570 3.727 -0.157 RESID 17 (V): C 178.080 178.080 178.516 -0.436 RESID 17 (V): CA 67.530 67.530 66.560 0.970 RESID 17 (V): H 8.380 8.380 7.734 0.646 RESID 18 (L): N 120.340 120.340 119.559 0.781 RESID 18 (L): HA 4.040 4.040 3.949 0.091 RESID 18 (L): C 177.820 177.820 178.833 -1.013 RESID 18 (L): CA 57.990 57.990 57.923 0.067 RESID 18 (L): H 8.360 8.360 7.954 0.406 RESID 19 (L): N 116.040 116.040 116.653 -0.613 RESID 19 (L): HA 4.050 4.050 3.986 0.064 RESID 19 (L): C 178.250 178.250 178.419 -0.169 RESID 19 (L): CA 57.270 57.270 57.265 0.005 RESID 19 (L): H 8.190 8.190 7.937 0.253 RESID 20 (F): N 114.310 114.310 114.673 -0.363 RESID 20 (F): HA 4.010 4.010 4.483 -0.473 RESID 20 (F): C 177.000 177.000 175.538 1.462 RESID 20 (F): CA 59.230 59.230 58.852 0.378 RESID 20 (F): H 8.280 8.280 8.030 0.250 RESID 21 (G): N 109.420 109.420 107.552 1.868 RESID 21 (G): CA 46.430 46.430 44.708 1.722 RESID 21 (G): H 8.210 8.210 7.939 0.271 RESID 22 (P): HA 4.320 4.320 4.352 -0.032 RESID 22 (P): C 177.640 177.640 178.518 -0.878 RESID 22 (P): CA 65.000 65.000 64.537 0.463 RESID 23 (K): N 118.970 118.970 119.789 -0.819 RESID 23 (K): HA 4.170 4.170 4.078 0.092 RESID 23 (K): C 178.650 178.650 178.759 -0.109 RESID 23 (K): CA 59.150 59.150 59.535 -0.385 RESID 23 (K): H 8.450 8.450 8.292 0.158 RESID 24 (K): N 119.990 119.990 119.318 0.672 RESID 24 (K): HA 4.330 4.330 4.150 0.180 RESID 24 (K): C 177.950 177.950 179.068 -1.118 RESID 24 (K): CA 57.190 57.190 58.525 -1.335 RESID 24 (K): H 8.160 8.160 7.701 0.459 RESID 25 (L): N 119.390 119.390 120.201 -0.811 RESID 25 (L): HA 4.130 4.130 4.053 0.077 RESID 25 (L): C 177.980 177.980 178.642 -0.662 RESID 25 (L): CA 57.130 57.130 57.747 -0.617 RESID 25 (L): H 7.850 7.850 7.701 0.149 RESID 26 (G): N 105.890 105.890 106.869 -0.979 RESID 26 (G): C 175.110 175.110 175.991 -0.881 RESID 26 (G): CA 46.790 46.790 47.503 -0.713 RESID 26 (G): H 8.280 8.280 8.081 0.199 RESID 27 (S): N 117.000 117.000 118.407 -1.407 RESID 27 (S): HA 4.440 4.440 4.195 0.245 RESID 27 (S): C 175.750 175.750 176.886 -1.136 RESID 27 (S): CA 60.190 60.190 61.829 -1.639 RESID 27 (S): H 8.020 8.020 7.691 0.329 RESID 28 (I): N 121.650 121.650 123.056 -1.406 RESID 28 (I): HA 4.090 4.090 3.758 0.332 RESID 28 (I): C 177.040 177.040 177.942 -0.902 RESID 28 (I): CA 63.660 63.660 65.266 -1.606 RESID 28 (I): H 7.870 7.870 8.467 -0.597 RESID 29 (G): N 108.410 108.410 107.513 0.897 RESID 29 (G): C 174.580 174.580 176.007 -1.427 RESID 29 (G): CA 46.680 46.680 47.138 -0.458 RESID 29 (G): H 8.370 8.370 8.339 0.031 RESID 30 (S): N 116.090 116.090 116.290 -0.200 RESID 30 (S): HA 4.320 4.320 4.076 0.244 RESID 30 (S): C 175.830 175.830 175.713 0.117 RESID 30 (S): CA 60.770 60.770 61.141 -0.371 RESID 30 (S): H 8.060 8.060 8.184 -0.124 RESID 31 (D): N 122.820 122.820 121.134 1.686 RESID 31 (D): HA 4.620 4.620 4.434 0.186 RESID 31 (D): C 177.690 177.690 179.208 -1.518 RESID 31 (D): CA 55.710 55.710 56.758 -1.048 RESID 31 (D): H 8.240 8.240 8.033 0.207 RESID 32 (L): N 123.090 123.090 119.116 3.974 RESID 32 (L): HA 4.190 4.190 4.316 -0.126 RESID 32 (L): C 178.580 178.580 179.142 -0.562 RESID 32 (L): CA 57.510 57.510 56.094 1.416 RESID 32 (L): H 8.390 8.390 8.195 0.195 RESID 33 (G): N 107.330 107.330 105.992 1.338 RESID 33 (G): C 175.560 175.560 174.343 1.217 RESID 33 (G): CA 47.230 47.230 45.452 1.778 RESID 33 (G): H 8.560 8.560 8.616 -0.056 RESID 34 (A): N 123.920 123.920 124.366 -0.446 RESID 34 (A): HA 4.210 4.210 4.093 0.117 RESID 34 (A): C 180.040 180.040 178.797 1.243 RESID 34 (A): CA 54.700 54.700 54.737 -0.037 RESID 34 (A): CB 19.290 19.290 18.781 0.509 RESID 34 (A): H 8.090 8.090 7.405 0.685 RESID 35 (S): N 116.060 116.060 114.554 1.506 RESID 35 (S): HA 4.400 4.400 4.242 0.158 RESID 35 (S): C 175.630 175.630 176.630 -1.000 RESID 35 (S): CA 61.660 61.660 61.179 0.481 RESID 35 (S): H 8.040 8.040 7.628 0.412 RESID 36 (I): N 122.330 122.330 122.992 -0.662 RESID 36 (I): HA 3.880 3.880 3.523 0.357 RESID 36 (I): C 177.330 177.330 177.520 -0.190 RESID 36 (I): CA 64.520 64.520 64.692 -0.172 RESID 36 (I): H 8.280 8.280 7.832 0.448 RESID 37 (K): N 121.050 121.050 120.412 0.638 RESID 37 (K): HA 4.040 4.040 4.012 0.028 RESID 37 (K): C 178.950 178.950 178.923 0.027 RESID 37 (K): CA 59.730 59.730 60.315 -0.585 RESID 37 (K): H 8.130 8.130 7.877 0.253 RESID 38 (G): N 107.750 107.750 106.802 0.948 RESID 38 (G): C 175.870 175.870 176.559 -0.689 RESID 38 (G): CA 46.630 46.630 47.289 -0.659 RESID 38 (G): H 8.210 8.210 7.787 0.423 RESID 39 (F): N 123.190 123.190 122.691 0.499 RESID 39 (F): HA 4.420 4.420 4.232 0.188 RESID 39 (F): C 176.510 176.510 177.520 -1.010 RESID 39 (F): CA 60.330 60.330 60.565 -0.235 RESID 39 (F): H 8.130 8.130 7.599 0.531 RESID 40 (K): N 119.830 119.830 119.744 0.086 RESID 40 (K): HA 3.960 3.960 3.942 0.018 RESID 40 (K): C 178.330 178.330 178.247 0.083 RESID 40 (K): CA 59.210 59.210 59.585 -0.375 RESID 40 (K): H 8.260 8.260 8.076 0.184 RESID 41 (K): N 121.010 121.010 118.040 2.970 RESID 41 (K): HA 4.140 4.140 4.070 0.070 RESID 41 (K): C 177.790 177.790 179.339 -1.549 RESID 41 (K): CA 58.380 58.380 59.103 -0.723 RESID 41 (K): H 8.040 8.040 7.862 0.178 RESID 42 (A): N 122.920 122.920 122.169 0.751 RESID 42 (A): HA 4.250 4.250 4.024 0.226 RESID 42 (A): C 178.430 178.430 179.672 -1.242 RESID 42 (A): CA 53.900 53.900 54.890 -0.990 RESID 42 (A): CB 19.490 19.490 18.457 1.033 RESID 42 (A): H 7.950 7.950 8.304 -0.354 RESID 43 (M): N 116.170 116.170 115.241 0.929 RESID 43 (M): HA 4.450 4.450 4.257 0.193 RESID 43 (M): C 176.270 176.270 176.529 -0.259 RESID 43 (M): CA 55.630 55.630 56.670 -1.040 RESID 43 (M): H 7.790 7.790 7.925 -0.135 RESID 44 (S): N 115.560 115.560 114.455 1.105 RESID 44 (S): HA 4.490 4.490 4.251 0.239 RESID 44 (S): C 173.990 173.990 176.000 -2.010 RESID 44 (S): CA 58.750 58.750 60.364 -1.614 RESID 44 (S): H 7.850 7.850 7.915 -0.065 RESID 45 (D): N 123.440 123.440 121.138 2.302 RESID 45 (D): HA 4.510 4.510 4.520 -0.010 RESID 45 (D): C 175.930 175.930 176.975 -1.045 RESID 45 (D): CA 54.600 54.600 55.871 -1.271 RESID 45 (D): H 8.330 8.330 7.843 0.487 RESID 46 (D): N 121.600 121.600 118.967 2.633 RESID 46 (D): HA 4.610 4.610 4.573 0.037 RESID 46 (D): C 176.040 176.040 174.846 1.194 RESID 46 (D): CA 54.410 54.410 53.824 0.586 RESID 46 (D): H 8.260 8.260 8.040 0.220 RESID 47 (E): N 123.340 123.340 118.178 5.162 RESID 47 (E): HA 4.550 4.550 4.669 -0.119 RESID 47 (E): CA 54.680 54.680 54.315 0.366 RESID 47 (E): H 8.190 8.190 8.411 -0.221 RESID 48 (P): HA 4.240 4.240 4.285 -0.045 N HA C CA CB H RESID 4 (I): 1.659 0.384 -1.165 -1.103 ----- -0.419 RESID 5 (S): 5.191 0.293 -0.212 -0.651 ----- 0.555 RESID 6 (I): -4.590 -0.123 -0.588 0.076 ----- 0.417 RESID 7 (W): -0.451 0.184 -0.350 -2.177 ----- -0.587 RESID 8 (Q): -0.250 -0.373 -0.507 0.628 ----- -0.617 RESID 9 (L): -1.326 -0.102 -0.653 0.811 ----- 0.142 RESID 10 (L): -2.329 0.171 -0.807 0.011 ----- 0.443 RESID 11 (I): -1.447 0.105 -0.298 0.390 ----- -0.009 RESID 12 (I): -0.725 0.006 -0.643 0.262 ----- 0.170 RESID 13 (A): -1.030 -0.131 -0.933 0.624 0.671 0.170 RESID 14 (V): -2.313 -0.043 -0.669 0.783 ----- 0.671 RESID 15 (I): -0.475 -0.034 -0.397 0.631 ----- 0.557 RESID 16 (V): -1.527 0.006 -0.089 0.595 ----- 0.765 RESID 17 (V): 1.053 -0.157 -0.436 0.970 ----- 0.646 RESID 18 (L): 0.781 0.091 -1.013 0.067 ----- 0.406 RESID 19 (L): -0.613 0.064 -0.169 0.005 ----- 0.253 RESID 20 (F): -0.363 -0.473 1.462 0.378 ----- 0.250 RESID 21 (G): 1.868 ----- ----- 1.722 ----- 0.271 RESID 22 (P): ----- -0.032 -0.878 0.463 ----- ----- RESID 23 (K): -0.819 0.092 -0.109 -0.385 ----- 0.158 RESID 24 (K): 0.672 0.180 -1.118 -1.335 ----- 0.459 RESID 25 (L): -0.811 0.077 -0.662 -0.617 ----- 0.149 RESID 26 (G): -0.979 ----- -0.881 -0.713 ----- 0.199 RESID 27 (S): -1.407 0.245 -1.136 -1.639 ----- 0.329 RESID 28 (I): -1.406 0.332 -0.902 -1.606 ----- -0.597 RESID 29 (G): 0.897 ----- -1.427 -0.458 ----- 0.031 RESID 30 (S): -0.200 0.244 0.117 -0.371 ----- -0.124 RESID 31 (D): 1.686 0.186 -1.518 -1.048 ----- 0.207 RESID 32 (L): 3.974 -0.126 -0.562 1.416 ----- 0.195 RESID 33 (G): 1.338 ----- 1.217 1.778 ----- -0.056 RESID 34 (A): -0.446 0.117 1.243 -0.037 0.509 0.685 RESID 35 (S): 1.506 0.158 -1.000 0.481 ----- 0.412 RESID 36 (I): -0.662 0.357 -0.190 -0.172 ----- 0.448 RESID 37 (K): 0.638 0.028 0.027 -0.585 ----- 0.253 RESID 38 (G): 0.948 ----- -0.689 -0.659 ----- 0.423 RESID 39 (F): 0.499 0.188 -1.010 -0.235 ----- 0.531 RESID 40 (K): 0.086 0.018 0.083 -0.375 ----- 0.184 RESID 41 (K): 2.970 0.070 -1.549 -0.723 ----- 0.178 RESID 42 (A): 0.751 0.226 -1.242 -0.990 1.033 -0.354 RESID 43 (M): 0.929 0.193 -0.259 -1.040 ----- -0.135 RESID 44 (S): 1.105 0.239 -2.010 -1.614 ----- -0.065 RESID 45 (D): 2.302 -0.010 -1.045 -1.271 ----- 0.487 RESID 46 (D): 2.633 0.037 1.194 0.586 ----- 0.220 RESID 47 (E): 5.162 -0.119 ----- 0.366 ----- -0.221 RESID 48 (P): ----- -0.045 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.898 ppm Count: 44 Average Difference: -0.318 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 52 Average Difference: -0.113 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.908 ppm Count: 43 Average Difference: 0.526 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 45 Average Difference: 0.139 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.769 ppm Count: 3 Average Difference: -0.737 +/- 0.268 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 44 Average Difference: -0.194 +/- 0.345 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 109.017 -0.407 RESID 3 (G): C 173.770 173.770 173.598 0.172 RESID 3 (G): CA 45.260 45.260 45.287 -0.027 RESID 3 (G): H 8.380 8.380 8.029 0.351 RESID 4 (I): N 120.930 120.930 121.975 -1.045 RESID 4 (I): HA 4.390 4.390 4.275 0.115 RESID 4 (I): C 175.060 175.060 175.766 -0.706 RESID 4 (I): CA 60.630 60.630 60.957 -0.327 RESID 4 (I): H 7.660 7.660 8.333 -0.673 RESID 5 (S): N 121.380 121.380 121.915 -0.535 RESID 5 (S): HA 4.720 4.720 4.554 0.166 RESID 5 (S): C 175.650 175.650 175.488 0.162 RESID 5 (S): CA 57.380 57.380 57.659 -0.279 RESID 5 (S): H 8.210 8.210 8.449 -0.239 RESID 6 (I): N 123.490 123.490 127.772 -4.282 RESID 6 (I): HA 3.810 3.810 3.841 -0.031 RESID 6 (I): C 176.630 176.630 176.920 -0.290 RESID 6 (I): CA 64.050 64.050 63.469 0.581 RESID 6 (I): H 9.140 9.140 8.815 0.325 RESID 7 (W): N 119.410 119.410 119.582 -0.172 RESID 7 (W): HA 4.420 4.420 4.235 0.185 RESID 7 (W): C 177.700 177.700 178.174 -0.474 RESID 7 (W): CA 59.660 59.660 60.115 -0.456 RESID 7 (W): H 7.580 7.580 7.955 -0.375 RESID 8 (Q): N 118.180 118.180 117.549 0.631 RESID 8 (Q): HA 3.760 3.760 4.131 -0.371 RESID 8 (Q): C 177.770 177.770 178.583 -0.813 RESID 8 (Q): CA 59.500 59.500 58.861 0.639 RESID 8 (Q): H 7.210 7.210 7.756 -0.546 RESID 9 (L): N 118.440 118.440 119.947 -1.507 RESID 9 (L): HA 3.940 3.940 4.080 -0.140 RESID 9 (L): C 178.140 178.140 178.901 -0.761 RESID 9 (L): CA 58.080 58.080 57.259 0.821 RESID 9 (L): H 7.740 7.740 7.668 0.072 RESID 10 (L): N 118.570 118.570 120.470 -1.900 RESID 10 (L): HA 4.000 4.000 3.888 0.112 RESID 10 (L): C 177.920 177.920 179.152 -1.232 RESID 10 (L): CA 58.220 58.220 58.462 -0.242 RESID 10 (L): H 8.240 8.240 7.506 0.734 RESID 11 (I): N 118.100 118.100 119.946 -1.846 RESID 11 (I): HA 3.720 3.720 3.741 -0.021 RESID 11 (I): C 177.290 177.290 177.647 -0.357 RESID 11 (I): CA 65.440 65.440 65.336 0.104 RESID 11 (I): H 7.750 7.750 7.748 0.002 RESID 12 (I): N 119.200 119.200 119.855 -0.655 RESID 12 (I): HA 3.590 3.590 3.619 -0.029 RESID 12 (I): C 176.920 176.920 177.638 -0.718 RESID 12 (I): CA 65.670 65.670 65.441 0.229 RESID 12 (I): H 7.780 7.780 7.486 0.294 RESID 13 (A): N 121.380 121.380 122.813 -1.433 RESID 13 (A): HA 3.870 3.870 4.052 -0.182 RESID 13 (A): C 178.600 178.600 179.646 -1.046 RESID 13 (A): CA 55.960 55.960 55.456 0.503 RESID 13 (A): CB 18.640 18.640 18.139 0.501 RESID 13 (A): H 8.430 8.430 8.332 0.097 RESID 14 (V): N 116.960 116.960 119.557 -2.597 RESID 14 (V): HA 3.480 3.480 3.680 -0.200 RESID 14 (V): C 177.270 177.270 177.979 -0.709 RESID 14 (V): CA 67.530 67.530 66.504 1.026 RESID 14 (V): H 8.240 8.240 8.025 0.215 RESID 15 (I): N 119.670 119.670 120.228 -0.558 RESID 15 (I): HA 3.580 3.580 3.639 -0.059 RESID 15 (I): C 177.460 177.460 177.907 -0.447 RESID 15 (I): CA 66.420 66.420 65.738 0.682 RESID 15 (I): H 8.110 8.110 7.857 0.253 RESID 16 (V): N 118.470 118.470 119.957 -1.487 RESID 16 (V): HA 3.720 3.720 3.812 -0.092 RESID 16 (V): C 178.120 178.120 178.204 -0.084 RESID 16 (V): CA 67.830 67.830 67.230 0.600 RESID 16 (V): H 8.510 8.510 7.839 0.671 RESID 17 (V): N 120.380 120.380 119.575 0.805 RESID 17 (V): HA 3.570 3.570 3.717 -0.147 RESID 17 (V): C 178.080 178.080 178.305 -0.225 RESID 17 (V): CA 67.530 67.530 66.841 0.689 RESID 17 (V): H 8.380 8.380 7.594 0.786 RESID 18 (L): N 120.340 120.340 119.372 0.968 RESID 18 (L): HA 4.040 4.040 3.942 0.098 RESID 18 (L): C 177.820 177.820 178.739 -0.919 RESID 18 (L): CA 57.990 57.990 58.041 -0.051 RESID 18 (L): H 8.360 8.360 7.863 0.497 RESID 19 (L): N 116.040 116.040 116.739 -0.699 RESID 19 (L): HA 4.050 4.050 3.944 0.106 RESID 19 (L): C 178.250 178.250 178.600 -0.350 RESID 19 (L): CA 57.270 57.270 57.424 -0.154 RESID 19 (L): H 8.190 8.190 7.986 0.204 RESID 20 (F): N 114.310 114.310 114.352 -0.042 RESID 20 (F): HA 4.010 4.010 4.464 -0.454 RESID 20 (F): C 177.000 177.000 175.828 1.172 RESID 20 (F): CA 59.230 59.230 58.989 0.241 RESID 20 (F): H 8.280 8.280 8.005 0.275 RESID 21 (G): N 109.420 109.420 107.526 1.894 RESID 21 (G): CA 46.430 46.430 44.708 1.722 RESID 21 (G): H 8.210 8.210 8.018 0.192 RESID 22 (P): HA 4.320 4.320 4.316 0.004 RESID 22 (P): C 177.640 177.640 178.619 -0.979 RESID 22 (P): CA 65.000 65.000 64.616 0.384 RESID 23 (K): N 118.970 118.970 120.661 -1.691 RESID 23 (K): HA 4.170 4.170 4.102 0.068 RESID 23 (K): C 178.650 178.650 178.874 -0.224 RESID 23 (K): CA 59.150 59.150 59.674 -0.524 RESID 23 (K): H 8.450 8.450 8.310 0.140 RESID 24 (K): N 119.990 119.990 119.758 0.232 RESID 24 (K): HA 4.330 4.330 4.119 0.211 RESID 24 (K): C 177.950 177.950 179.002 -1.052 RESID 24 (K): CA 57.190 57.190 59.248 -2.058 RESID 24 (K): H 8.160 8.160 7.651 0.509 RESID 25 (L): N 119.390 119.390 120.014 -0.624 RESID 25 (L): HA 4.130 4.130 4.023 0.107 RESID 25 (L): C 177.980 177.980 178.590 -0.610 RESID 25 (L): CA 57.130 57.130 57.560 -0.430 RESID 25 (L): H 7.850 7.850 7.673 0.177 RESID 26 (G): N 105.890 105.890 106.957 -1.067 RESID 26 (G): C 175.110 175.110 176.407 -1.297 RESID 26 (G): CA 46.790 46.790 47.212 -0.422 RESID 26 (G): H 8.280 8.280 7.864 0.416 RESID 27 (S): N 117.000 117.000 118.788 -1.788 RESID 27 (S): HA 4.440 4.440 4.310 0.130 RESID 27 (S): C 175.750 175.750 176.860 -1.110 RESID 27 (S): CA 60.190 60.190 61.514 -1.324 RESID 27 (S): H 8.020 8.020 7.547 0.473 RESID 28 (I): N 121.650 121.650 121.792 -0.142 RESID 28 (I): HA 4.090 4.090 3.755 0.335 RESID 28 (I): C 177.040 177.040 177.863 -0.823 RESID 28 (I): CA 63.660 63.660 65.246 -1.586 RESID 28 (I): H 7.870 7.870 8.302 -0.432 RESID 29 (G): N 108.410 108.410 107.391 1.019 RESID 29 (G): C 174.580 174.580 176.263 -1.683 RESID 29 (G): CA 46.680 46.680 47.348 -0.668 RESID 29 (G): H 8.370 8.370 8.454 -0.084 RESID 30 (S): N 116.090 116.090 116.803 -0.713 RESID 30 (S): HA 4.320 4.320 4.097 0.223 RESID 30 (S): C 175.830 175.830 176.116 -0.286 RESID 30 (S): CA 60.770 60.770 61.897 -1.127 RESID 30 (S): H 8.060 8.060 8.123 -0.063 RESID 31 (D): N 122.820 122.820 122.455 0.365 RESID 31 (D): HA 4.620 4.620 4.484 0.136 RESID 31 (D): C 177.690 177.690 179.138 -1.448 RESID 31 (D): CA 55.710 55.710 56.874 -1.164 RESID 31 (D): H 8.240 8.240 8.134 0.106 RESID 32 (L): N 123.090 123.090 119.448 3.642 RESID 32 (L): HA 4.190 4.190 4.289 -0.099 RESID 32 (L): C 178.580 178.580 179.083 -0.503 RESID 32 (L): CA 57.510 57.510 56.221 1.289 RESID 32 (L): H 8.390 8.390 8.249 0.141 RESID 33 (G): N 107.330 107.330 106.339 0.991 RESID 33 (G): C 175.560 175.560 174.422 1.138 RESID 33 (G): CA 47.230 47.230 45.784 1.446 RESID 33 (G): H 8.560 8.560 8.607 -0.047 RESID 34 (A): N 123.920 123.920 123.773 0.147 RESID 34 (A): HA 4.210 4.210 4.126 0.084 RESID 34 (A): C 180.040 180.040 179.373 0.667 RESID 34 (A): CA 54.700 54.700 54.670 0.030 RESID 34 (A): CB 19.290 19.290 18.381 0.909 RESID 34 (A): H 8.090 8.090 7.402 0.688 RESID 35 (S): N 116.060 116.060 114.858 1.202 RESID 35 (S): HA 4.400 4.400 4.198 0.202 RESID 35 (S): C 175.630 175.630 176.528 -0.898 RESID 35 (S): CA 61.660 61.660 61.651 0.009 RESID 35 (S): H 8.040 8.040 7.592 0.448 RESID 36 (I): N 122.330 122.330 122.315 0.015 RESID 36 (I): HA 3.880 3.880 3.545 0.335 RESID 36 (I): C 177.330 177.330 177.451 -0.121 RESID 36 (I): CA 64.520 64.520 64.599 -0.079 RESID 36 (I): H 8.280 8.280 7.135 1.145 RESID 37 (K): N 121.050 121.050 119.730 1.320 RESID 37 (K): HA 4.040 4.040 4.012 0.028 RESID 37 (K): C 178.950 178.950 179.113 -0.163 RESID 37 (K): CA 59.730 59.730 60.255 -0.525 RESID 37 (K): H 8.130 8.130 7.603 0.527 RESID 38 (G): N 107.750 107.750 107.563 0.187 RESID 38 (G): C 175.870 175.870 176.598 -0.728 RESID 38 (G): CA 46.630 46.630 46.948 -0.318 RESID 38 (G): H 8.210 8.210 7.800 0.410 RESID 39 (F): N 123.190 123.190 122.095 1.095 RESID 39 (F): HA 4.420 4.420 4.234 0.186 RESID 39 (F): C 176.510 176.510 177.551 -1.041 RESID 39 (F): CA 60.330 60.330 60.650 -0.320 RESID 39 (F): H 8.130 8.130 7.951 0.179 RESID 40 (K): N 119.830 119.830 119.554 0.276 RESID 40 (K): HA 3.960 3.960 3.998 -0.038 RESID 40 (K): C 178.330 178.330 177.930 0.400 RESID 40 (K): CA 59.210 59.210 59.303 -0.093 RESID 40 (K): H 8.260 8.260 8.154 0.106 RESID 41 (K): N 121.010 121.010 117.980 3.030 RESID 41 (K): HA 4.140 4.140 4.083 0.057 RESID 41 (K): C 177.790 177.790 179.211 -1.421 RESID 41 (K): CA 58.380 58.380 59.047 -0.666 RESID 41 (K): H 8.040 8.040 7.835 0.205 RESID 42 (A): N 122.920 122.920 122.296 0.624 RESID 42 (A): HA 4.250 4.250 4.053 0.197 RESID 42 (A): C 178.430 178.430 179.937 -1.507 RESID 42 (A): CA 53.900 53.900 54.852 -0.952 RESID 42 (A): CB 19.490 19.490 18.533 0.957 RESID 42 (A): H 7.950 7.950 8.231 -0.281 RESID 43 (M): N 116.170 116.170 116.523 -0.353 RESID 43 (M): HA 4.450 4.450 4.359 0.091 RESID 43 (M): C 176.270 176.270 176.323 -0.053 RESID 43 (M): CA 55.630 55.630 56.940 -1.310 RESID 43 (M): H 7.790 7.790 8.038 -0.248 RESID 44 (S): N 115.560 115.560 112.085 3.475 RESID 44 (S): HA 4.490 4.490 4.648 -0.158 RESID 44 (S): C 173.990 173.990 174.720 -0.730 RESID 44 (S): CA 58.750 58.750 58.019 0.731 RESID 44 (S): H 7.850 7.850 7.931 -0.081 RESID 45 (D): N 123.440 123.440 121.122 2.318 RESID 45 (D): HA 4.510 4.510 4.884 -0.374 RESID 45 (D): C 175.930 175.930 175.260 0.670 RESID 45 (D): CA 54.600 54.600 54.691 -0.091 RESID 45 (D): H 8.330 8.330 7.729 0.601 RESID 46 (D): N 121.600 121.600 117.122 4.478 RESID 46 (D): HA 4.610 4.610 4.713 -0.103 RESID 46 (D): C 176.040 176.040 173.761 2.279 RESID 46 (D): CA 54.410 54.410 54.094 0.315 RESID 46 (D): H 8.260 8.260 7.769 0.491 RESID 47 (E): N 123.340 123.340 119.228 4.112 RESID 47 (E): HA 4.550 4.550 4.671 -0.121 RESID 47 (E): CA 54.680 54.680 53.931 0.749 RESID 47 (E): H 8.190 8.190 8.364 -0.174 RESID 48 (P): HA 4.240 4.240 4.211 0.029 N HA C CA CB H RESID 4 (I): -1.045 0.115 -0.706 -0.327 ----- -0.673 RESID 5 (S): -0.535 0.166 0.162 -0.279 ----- -0.239 RESID 6 (I): -4.282 -0.031 -0.290 0.581 ----- 0.325 RESID 7 (W): -0.172 0.185 -0.474 -0.456 ----- -0.375 RESID 8 (Q): 0.631 -0.371 -0.813 0.639 ----- -0.546 RESID 9 (L): -1.507 -0.140 -0.761 0.821 ----- 0.072 RESID 10 (L): -1.900 0.112 -1.232 -0.242 ----- 0.734 RESID 11 (I): -1.846 -0.021 -0.357 0.104 ----- 0.002 RESID 12 (I): -0.655 -0.029 -0.718 0.229 ----- 0.294 RESID 13 (A): -1.433 -0.182 -1.046 0.503 0.501 0.097 RESID 14 (V): -2.597 -0.200 -0.709 1.026 ----- 0.215 RESID 15 (I): -0.558 -0.059 -0.447 0.682 ----- 0.253 RESID 16 (V): -1.487 -0.092 -0.084 0.600 ----- 0.671 RESID 17 (V): 0.805 -0.147 -0.225 0.689 ----- 0.786 RESID 18 (L): 0.968 0.098 -0.919 -0.051 ----- 0.497 RESID 19 (L): -0.699 0.106 -0.350 -0.154 ----- 0.204 RESID 20 (F): -0.042 -0.454 1.172 0.241 ----- 0.275 RESID 21 (G): 1.894 ----- ----- 1.722 ----- 0.192 RESID 22 (P): ----- 0.004 -0.979 0.384 ----- ----- RESID 23 (K): -1.691 0.068 -0.224 -0.524 ----- 0.140 RESID 24 (K): 0.232 0.211 -1.052 -2.058 ----- 0.509 RESID 25 (L): -0.624 0.107 -0.610 -0.430 ----- 0.177 RESID 26 (G): -1.067 ----- -1.297 -0.422 ----- 0.416 RESID 27 (S): -1.788 0.130 -1.110 -1.324 ----- 0.473 RESID 28 (I): -0.142 0.335 -0.823 -1.586 ----- -0.432 RESID 29 (G): 1.019 ----- -1.683 -0.668 ----- -0.084 RESID 30 (S): -0.713 0.223 -0.286 -1.127 ----- -0.063 RESID 31 (D): 0.365 0.136 -1.448 -1.164 ----- 0.106 RESID 32 (L): 3.642 -0.099 -0.503 1.289 ----- 0.141 RESID 33 (G): 0.991 ----- 1.138 1.446 ----- -0.047 RESID 34 (A): 0.147 0.084 0.667 0.030 0.909 0.688 RESID 35 (S): 1.202 0.202 -0.898 0.009 ----- 0.448 RESID 36 (I): 0.015 0.335 -0.121 -0.079 ----- 1.145 RESID 37 (K): 1.320 0.028 -0.163 -0.525 ----- 0.527 RESID 38 (G): 0.187 ----- -0.728 -0.318 ----- 0.410 RESID 39 (F): 1.095 0.186 -1.041 -0.320 ----- 0.179 RESID 40 (K): 0.276 -0.038 0.400 -0.093 ----- 0.106 RESID 41 (K): 3.030 0.057 -1.421 -0.666 ----- 0.205 RESID 42 (A): 0.624 0.197 -1.507 -0.952 0.957 -0.281 RESID 43 (M): -0.353 0.091 -0.053 -1.310 ----- -0.248 RESID 44 (S): 3.475 -0.158 -0.730 0.731 ----- -0.081 RESID 45 (D): 2.318 -0.374 0.670 -0.091 ----- 0.601 RESID 46 (D): 4.478 -0.103 2.279 0.315 ----- 0.491 RESID 47 (E): 4.112 -0.121 ----- 0.749 ----- -0.174 RESID 48 (P): ----- 0.029 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.779 ppm Count: 44 Average Difference: -0.166 +/- 1.792 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 52 Average Difference: -0.063 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 43 Average Difference: 0.445 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.795 ppm Count: 45 Average Difference: 0.053 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 3 Average Difference: -0.789 +/- 0.250 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 44 Average Difference: -0.193 +/- 0.373 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 108.867 -0.257 RESID 3 (G): C 173.770 173.770 174.242 -0.472 RESID 3 (G): CA 45.260 45.260 44.788 0.472 RESID 3 (G): H 8.380 8.380 8.260 0.120 RESID 4 (I): N 120.930 120.930 121.382 -0.452 RESID 4 (I): HA 4.390 4.390 4.475 -0.085 RESID 4 (I): C 175.060 175.060 176.086 -1.026 RESID 4 (I): CA 60.630 60.630 60.536 0.094 RESID 4 (I): H 7.660 7.660 7.733 -0.073 RESID 5 (S): N 121.380 121.380 122.017 -0.637 RESID 5 (S): HA 4.720 4.720 4.594 0.126 RESID 5 (S): C 175.650 175.650 175.829 -0.179 RESID 5 (S): CA 57.380 57.380 57.066 0.313 RESID 5 (S): H 8.210 8.210 8.487 -0.277 RESID 6 (I): N 123.490 123.490 123.128 0.362 RESID 6 (I): HA 3.810 3.810 3.893 -0.083 RESID 6 (I): C 176.630 176.630 177.223 -0.593 RESID 6 (I): CA 64.050 64.050 63.477 0.573 RESID 6 (I): H 9.140 9.140 8.763 0.377 RESID 7 (W): N 119.410 119.410 120.563 -1.153 RESID 7 (W): HA 4.420 4.420 4.240 0.180 RESID 7 (W): C 177.700 177.700 177.655 0.045 RESID 7 (W): CA 59.660 59.660 60.786 -1.127 RESID 7 (W): H 7.580 7.580 7.701 -0.121 RESID 8 (Q): N 118.180 118.180 118.702 -0.522 RESID 8 (Q): HA 3.760 3.760 4.099 -0.339 RESID 8 (Q): C 177.770 177.770 178.222 -0.452 RESID 8 (Q): CA 59.500 59.500 58.943 0.557 RESID 8 (Q): H 7.210 7.210 7.704 -0.494 RESID 9 (L): N 118.440 118.440 119.840 -1.400 RESID 9 (L): HA 3.940 3.940 4.050 -0.110 RESID 9 (L): C 178.140 178.140 178.930 -0.790 RESID 9 (L): CA 58.080 58.080 57.413 0.666 RESID 9 (L): H 7.740 7.740 7.942 -0.202 RESID 10 (L): N 118.570 118.570 120.334 -1.764 RESID 10 (L): HA 4.000 4.000 3.878 0.122 RESID 10 (L): C 177.920 177.920 179.187 -1.267 RESID 10 (L): CA 58.220 58.220 58.405 -0.185 RESID 10 (L): H 8.240 8.240 7.376 0.864 RESID 11 (I): N 118.100 118.100 119.830 -1.730 RESID 11 (I): HA 3.720 3.720 3.747 -0.027 RESID 11 (I): C 177.290 177.290 177.662 -0.372 RESID 11 (I): CA 65.440 65.440 65.203 0.237 RESID 11 (I): H 7.750 7.750 7.759 -0.009 RESID 12 (I): N 119.200 119.200 119.836 -0.636 RESID 12 (I): HA 3.590 3.590 3.612 -0.022 RESID 12 (I): C 176.920 176.920 177.651 -0.731 RESID 12 (I): CA 65.670 65.670 65.357 0.313 RESID 12 (I): H 7.780 7.780 7.617 0.163 RESID 13 (A): N 121.380 121.380 122.353 -0.973 RESID 13 (A): HA 3.870 3.870 4.035 -0.165 RESID 13 (A): C 178.600 178.600 179.548 -0.948 RESID 13 (A): CA 55.960 55.960 55.278 0.682 RESID 13 (A): CB 18.640 18.640 18.040 0.601 RESID 13 (A): H 8.430 8.430 8.238 0.192 RESID 14 (V): N 116.960 116.960 119.403 -2.443 RESID 14 (V): HA 3.480 3.480 3.559 -0.079 RESID 14 (V): C 177.270 177.270 177.927 -0.657 RESID 14 (V): CA 67.530 67.530 66.709 0.821 RESID 14 (V): H 8.240 8.240 7.715 0.525 RESID 15 (I): N 119.670 119.670 119.988 -0.318 RESID 15 (I): HA 3.580 3.580 3.627 -0.047 RESID 15 (I): C 177.460 177.460 177.826 -0.366 RESID 15 (I): CA 66.420 66.420 65.743 0.677 RESID 15 (I): H 8.110 8.110 7.513 0.597 RESID 16 (V): N 118.470 118.470 119.996 -1.526 RESID 16 (V): HA 3.720 3.720 3.708 0.012 RESID 16 (V): C 178.120 178.120 178.174 -0.054 RESID 16 (V): CA 67.830 67.830 67.172 0.658 RESID 16 (V): H 8.510 8.510 7.487 1.023 RESID 17 (V): N 120.380 120.380 119.509 0.871 RESID 17 (V): HA 3.570 3.570 3.731 -0.161 RESID 17 (V): C 178.080 178.080 178.244 -0.164 RESID 17 (V): CA 67.530 67.530 66.888 0.642 RESID 17 (V): H 8.380 8.380 7.529 0.851 RESID 18 (L): N 120.340 120.340 119.219 1.121 RESID 18 (L): HA 4.040 4.040 3.947 0.093 RESID 18 (L): C 177.820 177.820 178.704 -0.884 RESID 18 (L): CA 57.990 57.990 58.009 -0.019 RESID 18 (L): H 8.360 8.360 7.715 0.645 RESID 19 (L): N 116.040 116.040 117.164 -1.124 RESID 19 (L): HA 4.050 4.050 3.968 0.082 RESID 19 (L): C 178.250 178.250 178.943 -0.693 RESID 19 (L): CA 57.270 57.270 57.508 -0.238 RESID 19 (L): H 8.190 8.190 7.985 0.205 RESID 20 (F): N 114.310 114.310 116.240 -1.930 RESID 20 (F): HA 4.010 4.010 4.532 -0.522 RESID 20 (F): C 177.000 177.000 176.087 0.913 RESID 20 (F): CA 59.230 59.230 59.131 0.099 RESID 20 (F): H 8.280 8.280 8.270 0.010 RESID 21 (G): N 109.420 109.420 107.595 1.825 RESID 21 (G): CA 46.430 46.430 44.678 1.752 RESID 21 (G): H 8.210 8.210 7.976 0.234 RESID 22 (P): HA 4.320 4.320 4.318 0.002 RESID 22 (P): C 177.640 177.640 178.419 -0.779 RESID 22 (P): CA 65.000 65.000 64.413 0.587 RESID 23 (K): N 118.970 118.970 120.755 -1.785 RESID 23 (K): HA 4.170 4.170 4.060 0.110 RESID 23 (K): C 178.650 178.650 178.491 0.159 RESID 23 (K): CA 59.150 59.150 59.683 -0.533 RESID 23 (K): H 8.450 8.450 8.224 0.226 RESID 24 (K): N 119.990 119.990 119.264 0.726 RESID 24 (K): HA 4.330 4.330 4.152 0.178 RESID 24 (K): C 177.950 177.950 179.024 -1.074 RESID 24 (K): CA 57.190 57.190 58.734 -1.544 RESID 24 (K): H 8.160 8.160 7.638 0.522 RESID 25 (L): N 119.390 119.390 119.937 -0.547 RESID 25 (L): HA 4.130 4.130 4.089 0.041 RESID 25 (L): C 177.980 177.980 178.716 -0.736 RESID 25 (L): CA 57.130 57.130 57.543 -0.413 RESID 25 (L): H 7.850 7.850 7.682 0.168 RESID 26 (G): N 105.890 105.890 106.937 -1.047 RESID 26 (G): C 175.110 175.110 175.995 -0.885 RESID 26 (G): CA 46.790 46.790 47.509 -0.719 RESID 26 (G): H 8.280 8.280 8.139 0.141 RESID 27 (S): N 117.000 117.000 118.393 -1.393 RESID 27 (S): HA 4.440 4.440 4.203 0.237 RESID 27 (S): C 175.750 175.750 176.884 -1.134 RESID 27 (S): CA 60.190 60.190 61.843 -1.653 RESID 27 (S): H 8.020 8.020 7.686 0.334 RESID 28 (I): N 121.650 121.650 122.922 -1.272 RESID 28 (I): HA 4.090 4.090 3.741 0.349 RESID 28 (I): C 177.040 177.040 178.014 -0.974 RESID 28 (I): CA 63.660 63.660 65.092 -1.432 RESID 28 (I): H 7.870 7.870 8.439 -0.569 RESID 29 (G): N 108.410 108.410 107.654 0.756 RESID 29 (G): C 174.580 174.580 176.343 -1.763 RESID 29 (G): CA 46.680 46.680 47.266 -0.586 RESID 29 (G): H 8.370 8.370 8.414 -0.044 RESID 30 (S): N 116.090 116.090 117.543 -1.453 RESID 30 (S): HA 4.320 4.320 4.067 0.253 RESID 30 (S): C 175.830 175.830 175.713 0.117 RESID 30 (S): CA 60.770 60.770 61.910 -1.140 RESID 30 (S): H 8.060 8.060 8.199 -0.139 RESID 31 (D): N 122.820 122.820 120.496 2.324 RESID 31 (D): HA 4.620 4.620 4.539 0.081 RESID 31 (D): C 177.690 177.690 178.870 -1.180 RESID 31 (D): CA 55.710 55.710 56.448 -0.738 RESID 31 (D): H 8.240 8.240 8.003 0.237 RESID 32 (L): N 123.090 123.090 119.237 3.853 RESID 32 (L): HA 4.190 4.190 4.321 -0.131 RESID 32 (L): C 178.580 178.580 178.456 0.124 RESID 32 (L): CA 57.510 57.510 56.079 1.431 RESID 32 (L): H 8.390 8.390 8.228 0.162 RESID 33 (G): N 107.330 107.330 105.615 1.715 RESID 33 (G): C 175.560 175.560 174.621 0.939 RESID 33 (G): CA 47.230 47.230 45.381 1.849 RESID 33 (G): H 8.560 8.560 8.278 0.282 RESID 34 (A): N 123.920 123.920 124.106 -0.186 RESID 34 (A): HA 4.210 4.210 4.161 0.049 RESID 34 (A): C 180.040 180.040 179.251 0.789 RESID 34 (A): CA 54.700 54.700 54.996 -0.296 RESID 34 (A): CB 19.290 19.290 18.511 0.779 RESID 34 (A): H 8.090 8.090 7.503 0.587 RESID 35 (S): N 116.060 116.060 114.683 1.377 RESID 35 (S): HA 4.400 4.400 4.259 0.141 RESID 35 (S): C 175.630 175.630 176.484 -0.854 RESID 35 (S): CA 61.660 61.660 61.479 0.181 RESID 35 (S): H 8.040 8.040 7.753 0.287 RESID 36 (I): N 122.330 122.330 123.640 -1.310 RESID 36 (I): HA 3.880 3.880 3.603 0.277 RESID 36 (I): C 177.330 177.330 177.541 -0.211 RESID 36 (I): CA 64.520 64.520 64.638 -0.118 RESID 36 (I): H 8.280 8.280 7.842 0.438 RESID 37 (K): N 121.050 121.050 120.650 0.400 RESID 37 (K): HA 4.040 4.040 3.973 0.067 RESID 37 (K): C 178.950 178.950 179.045 -0.095 RESID 37 (K): CA 59.730 59.730 60.220 -0.490 RESID 37 (K): H 8.130 8.130 8.059 0.071 RESID 38 (G): N 107.750 107.750 106.932 0.818 RESID 38 (G): C 175.870 175.870 176.456 -0.586 RESID 38 (G): CA 46.630 46.630 47.249 -0.619 RESID 38 (G): H 8.210 8.210 7.830 0.380 RESID 39 (F): N 123.190 123.190 122.042 1.148 RESID 39 (F): HA 4.420 4.420 4.229 0.191 RESID 39 (F): C 176.510 176.510 177.622 -1.112 RESID 39 (F): CA 60.330 60.330 60.880 -0.550 RESID 39 (F): H 8.130 8.130 7.979 0.151 RESID 40 (K): N 119.830 119.830 118.817 1.013 RESID 40 (K): HA 3.960 3.960 3.968 -0.008 RESID 40 (K): C 178.330 178.330 178.064 0.266 RESID 40 (K): CA 59.210 59.210 59.531 -0.321 RESID 40 (K): H 8.260 8.260 8.309 -0.049 RESID 41 (K): N 121.010 121.010 117.558 3.452 RESID 41 (K): HA 4.140 4.140 4.130 0.010 RESID 41 (K): C 177.790 177.790 179.101 -1.311 RESID 41 (K): CA 58.380 58.380 58.719 -0.339 RESID 41 (K): H 8.040 8.040 7.995 0.045 RESID 42 (A): N 122.920 122.920 121.795 1.125 RESID 42 (A): HA 4.250 4.250 4.052 0.198 RESID 42 (A): C 178.430 178.430 179.883 -1.453 RESID 42 (A): CA 53.900 53.900 54.837 -0.937 RESID 42 (A): CB 19.490 19.490 18.344 1.146 RESID 42 (A): H 7.950 7.950 8.337 -0.387 RESID 43 (M): N 116.170 116.170 116.137 0.033 RESID 43 (M): HA 4.450 4.450 4.352 0.098 RESID 43 (M): C 176.270 176.270 177.378 -1.108 RESID 43 (M): CA 55.630 55.630 56.315 -0.685 RESID 43 (M): H 7.790 7.790 7.902 -0.112 RESID 44 (S): N 115.560 115.560 115.624 -0.064 RESID 44 (S): HA 4.490 4.490 4.326 0.164 RESID 44 (S): C 173.990 173.990 175.216 -1.226 RESID 44 (S): CA 58.750 58.750 59.980 -1.230 RESID 44 (S): H 7.850 7.850 8.125 -0.275 RESID 45 (D): N 123.440 123.440 121.688 1.752 RESID 45 (D): HA 4.510 4.510 4.487 0.023 RESID 45 (D): C 175.930 175.930 176.405 -0.475 RESID 45 (D): CA 54.600 54.600 54.925 -0.325 RESID 45 (D): H 8.330 8.330 7.707 0.623 RESID 46 (D): N 121.600 121.600 118.543 3.057 RESID 46 (D): HA 4.610 4.610 4.359 0.251 RESID 46 (D): C 176.040 176.040 174.638 1.402 RESID 46 (D): CA 54.410 54.410 55.571 -1.161 RESID 46 (D): H 8.260 8.260 7.802 0.458 RESID 47 (E): N 123.340 123.340 120.198 3.142 RESID 47 (E): HA 4.550 4.550 4.551 -0.001 RESID 47 (E): CA 54.680 54.680 54.778 -0.098 RESID 47 (E): H 8.190 8.190 8.291 -0.101 RESID 48 (P): HA 4.240 4.240 4.355 -0.115 N HA C CA CB H RESID 4 (I): -0.452 -0.085 -1.026 0.094 ----- -0.073 RESID 5 (S): -0.637 0.126 -0.179 0.313 ----- -0.277 RESID 6 (I): 0.362 -0.083 -0.593 0.573 ----- 0.377 RESID 7 (W): -1.153 0.180 0.045 -1.127 ----- -0.121 RESID 8 (Q): -0.522 -0.339 -0.452 0.557 ----- -0.494 RESID 9 (L): -1.400 -0.110 -0.790 0.666 ----- -0.202 RESID 10 (L): -1.764 0.122 -1.267 -0.185 ----- 0.864 RESID 11 (I): -1.730 -0.027 -0.372 0.237 ----- -0.009 RESID 12 (I): -0.636 -0.022 -0.731 0.313 ----- 0.163 RESID 13 (A): -0.973 -0.165 -0.948 0.682 0.601 0.192 RESID 14 (V): -2.443 -0.079 -0.657 0.821 ----- 0.525 RESID 15 (I): -0.318 -0.047 -0.366 0.677 ----- 0.597 RESID 16 (V): -1.526 0.012 -0.054 0.658 ----- 1.023 RESID 17 (V): 0.871 -0.161 -0.164 0.642 ----- 0.851 RESID 18 (L): 1.121 0.093 -0.884 -0.019 ----- 0.645 RESID 19 (L): -1.124 0.082 -0.693 -0.238 ----- 0.205 RESID 20 (F): -1.930 -0.522 0.913 0.099 ----- 0.010 RESID 21 (G): 1.825 ----- ----- 1.752 ----- 0.234 RESID 22 (P): ----- 0.002 -0.779 0.587 ----- ----- RESID 23 (K): -1.785 0.110 0.159 -0.533 ----- 0.226 RESID 24 (K): 0.726 0.178 -1.074 -1.544 ----- 0.522 RESID 25 (L): -0.547 0.041 -0.736 -0.413 ----- 0.168 RESID 26 (G): -1.047 ----- -0.885 -0.719 ----- 0.141 RESID 27 (S): -1.393 0.237 -1.134 -1.653 ----- 0.334 RESID 28 (I): -1.272 0.349 -0.974 -1.432 ----- -0.569 RESID 29 (G): 0.756 ----- -1.763 -0.586 ----- -0.044 RESID 30 (S): -1.453 0.253 0.117 -1.140 ----- -0.139 RESID 31 (D): 2.324 0.081 -1.180 -0.738 ----- 0.237 RESID 32 (L): 3.853 -0.131 0.124 1.431 ----- 0.162 RESID 33 (G): 1.715 ----- 0.939 1.849 ----- 0.282 RESID 34 (A): -0.186 0.049 0.789 -0.296 0.779 0.587 RESID 35 (S): 1.377 0.141 -0.854 0.181 ----- 0.287 RESID 36 (I): -1.310 0.277 -0.211 -0.118 ----- 0.438 RESID 37 (K): 0.400 0.067 -0.095 -0.490 ----- 0.071 RESID 38 (G): 0.818 ----- -0.586 -0.619 ----- 0.380 RESID 39 (F): 1.148 0.191 -1.112 -0.550 ----- 0.151 RESID 40 (K): 1.013 -0.008 0.266 -0.321 ----- -0.049 RESID 41 (K): 3.452 0.010 -1.311 -0.339 ----- 0.045 RESID 42 (A): 1.125 0.198 -1.453 -0.937 1.146 -0.387 RESID 43 (M): 0.033 0.098 -1.108 -0.685 ----- -0.112 RESID 44 (S): -0.064 0.164 -1.226 -1.230 ----- -0.275 RESID 45 (D): 1.752 0.023 -0.475 -0.325 ----- 0.623 RESID 46 (D): 3.057 0.251 1.402 -1.161 ----- 0.458 RESID 47 (E): 3.142 -0.001 ----- -0.098 ----- -0.101 RESID 48 (P): ----- -0.115 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.562 ppm Count: 44 Average Difference: -0.112 +/- 1.576 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 52 Average Difference: -0.095 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 43 Average Difference: 0.508 +/- 0.687 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 45 Average Difference: 0.109 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 3 Average Difference: -0.842 +/- 0.278 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 44 Average Difference: -0.183 +/- 0.355 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 108.934 -0.324 RESID 3 (G): C 173.770 173.770 172.990 0.780 RESID 3 (G): CA 45.260 45.260 44.694 0.566 RESID 3 (G): H 8.380 8.380 8.048 0.332 RESID 4 (I): N 120.930 120.930 121.683 -0.753 RESID 4 (I): HA 4.390 4.390 4.182 0.208 RESID 4 (I): C 175.060 175.060 175.840 -0.780 RESID 4 (I): CA 60.630 60.630 61.249 -0.619 RESID 4 (I): H 7.660 7.660 8.262 -0.602 RESID 5 (S): N 121.380 121.380 121.444 -0.064 RESID 5 (S): HA 4.720 4.720 4.620 0.100 RESID 5 (S): C 175.650 175.650 175.283 0.367 RESID 5 (S): CA 57.380 57.380 57.332 0.048 RESID 5 (S): H 8.210 8.210 8.427 -0.217 RESID 6 (I): N 123.490 123.490 128.055 -4.565 RESID 6 (I): HA 3.810 3.810 3.889 -0.079 RESID 6 (I): C 176.630 176.630 176.917 -0.287 RESID 6 (I): CA 64.050 64.050 63.696 0.354 RESID 6 (I): H 9.140 9.140 8.945 0.195 RESID 7 (W): N 119.410 119.410 119.767 -0.357 RESID 7 (W): HA 4.420 4.420 4.237 0.183 RESID 7 (W): C 177.700 177.700 177.981 -0.281 RESID 7 (W): CA 59.660 59.660 61.773 -2.113 RESID 7 (W): H 7.580 7.580 8.242 -0.662 RESID 8 (Q): N 118.180 118.180 118.409 -0.229 RESID 8 (Q): HA 3.760 3.760 4.141 -0.381 RESID 8 (Q): C 177.770 177.770 178.268 -0.498 RESID 8 (Q): CA 59.500 59.500 58.831 0.669 RESID 8 (Q): H 7.210 7.210 7.889 -0.679 RESID 9 (L): N 118.440 118.440 119.917 -1.477 RESID 9 (L): HA 3.940 3.940 4.038 -0.098 RESID 9 (L): C 178.140 178.140 178.790 -0.650 RESID 9 (L): CA 58.080 58.080 57.320 0.760 RESID 9 (L): H 7.740 7.740 7.650 0.090 RESID 10 (L): N 118.570 118.570 120.880 -2.310 RESID 10 (L): HA 4.000 4.000 3.824 0.176 RESID 10 (L): C 177.920 177.920 178.715 -0.795 RESID 10 (L): CA 58.220 58.220 58.226 -0.006 RESID 10 (L): H 8.240 8.240 7.844 0.396 RESID 11 (I): N 118.100 118.100 119.565 -1.465 RESID 11 (I): HA 3.720 3.720 3.612 0.108 RESID 11 (I): C 177.290 177.290 177.589 -0.299 RESID 11 (I): CA 65.440 65.440 65.094 0.346 RESID 11 (I): H 7.750 7.750 7.774 -0.024 RESID 12 (I): N 119.200 119.200 119.850 -0.650 RESID 12 (I): HA 3.590 3.590 3.590 0.000 RESID 12 (I): C 176.920 176.920 177.574 -0.654 RESID 12 (I): CA 65.670 65.670 65.383 0.287 RESID 12 (I): H 7.780 7.780 7.600 0.180 RESID 13 (A): N 121.380 121.380 122.606 -1.226 RESID 13 (A): HA 3.870 3.870 4.020 -0.150 RESID 13 (A): C 178.600 178.600 179.578 -0.978 RESID 13 (A): CA 55.960 55.960 55.397 0.563 RESID 13 (A): CB 18.640 18.640 18.043 0.598 RESID 13 (A): H 8.430 8.430 8.315 0.115 RESID 14 (V): N 116.960 116.960 119.533 -2.573 RESID 14 (V): HA 3.480 3.480 3.630 -0.150 RESID 14 (V): C 177.270 177.270 177.921 -0.651 RESID 14 (V): CA 67.530 67.530 66.358 1.172 RESID 14 (V): H 8.240 8.240 7.651 0.589 RESID 15 (I): N 119.670 119.670 120.175 -0.505 RESID 15 (I): HA 3.580 3.580 3.647 -0.067 RESID 15 (I): C 177.460 177.460 177.964 -0.504 RESID 15 (I): CA 66.420 66.420 65.707 0.713 RESID 15 (I): H 8.110 8.110 7.592 0.518 RESID 16 (V): N 118.470 118.470 119.641 -1.171 RESID 16 (V): HA 3.720 3.720 3.775 -0.055 RESID 16 (V): C 178.120 178.120 178.413 -0.293 RESID 16 (V): CA 67.830 67.830 67.178 0.652 RESID 16 (V): H 8.510 8.510 7.708 0.802 RESID 17 (V): N 120.380 120.380 119.710 0.670 RESID 17 (V): HA 3.570 3.570 3.623 -0.053 RESID 17 (V): C 178.080 178.080 178.592 -0.512 RESID 17 (V): CA 67.530 67.530 66.802 0.729 RESID 17 (V): H 8.380 8.380 7.709 0.671 RESID 18 (L): N 120.340 120.340 119.502 0.838 RESID 18 (L): HA 4.040 4.040 3.934 0.106 RESID 18 (L): C 177.820 177.820 178.750 -0.930 RESID 18 (L): CA 57.990 57.990 57.942 0.048 RESID 18 (L): H 8.360 8.360 7.880 0.480 RESID 19 (L): N 116.040 116.040 117.100 -1.060 RESID 19 (L): HA 4.050 4.050 3.957 0.093 RESID 19 (L): C 178.250 178.250 178.883 -0.633 RESID 19 (L): CA 57.270 57.270 57.462 -0.192 RESID 19 (L): H 8.190 8.190 7.946 0.244 RESID 20 (F): N 114.310 114.310 116.190 -1.880 RESID 20 (F): HA 4.010 4.010 4.526 -0.516 RESID 20 (F): C 177.000 177.000 176.034 0.966 RESID 20 (F): CA 59.230 59.230 59.165 0.065 RESID 20 (F): H 8.280 8.280 8.145 0.135 RESID 21 (G): N 109.420 109.420 107.484 1.936 RESID 21 (G): CA 46.430 46.430 44.680 1.750 RESID 21 (G): H 8.210 8.210 7.976 0.234 RESID 22 (P): HA 4.320 4.320 4.352 -0.032 RESID 22 (P): C 177.640 177.640 178.537 -0.897 RESID 22 (P): CA 65.000 65.000 64.555 0.445 RESID 23 (K): N 118.970 118.970 119.680 -0.710 RESID 23 (K): HA 4.170 4.170 4.021 0.149 RESID 23 (K): C 178.650 178.650 178.566 0.084 RESID 23 (K): CA 59.150 59.150 59.407 -0.257 RESID 23 (K): H 8.450 8.450 8.278 0.172 RESID 24 (K): N 119.990 119.990 118.948 1.042 RESID 24 (K): HA 4.330 4.330 4.122 0.208 RESID 24 (K): C 177.950 177.950 179.028 -1.078 RESID 24 (K): CA 57.190 57.190 58.784 -1.594 RESID 24 (K): H 8.160 8.160 7.789 0.371 RESID 25 (L): N 119.390 119.390 120.268 -0.878 RESID 25 (L): HA 4.130 4.130 4.051 0.079 RESID 25 (L): C 177.980 177.980 178.587 -0.607 RESID 25 (L): CA 57.130 57.130 57.705 -0.575 RESID 25 (L): H 7.850 7.850 7.692 0.158 RESID 26 (G): N 105.890 105.890 107.102 -1.212 RESID 26 (G): C 175.110 175.110 176.040 -0.930 RESID 26 (G): CA 46.790 46.790 47.296 -0.506 RESID 26 (G): H 8.280 8.280 7.989 0.291 RESID 27 (S): N 117.000 117.000 119.215 -2.215 RESID 27 (S): HA 4.440 4.440 4.269 0.171 RESID 27 (S): C 175.750 175.750 176.987 -1.237 RESID 27 (S): CA 60.190 60.190 62.548 -2.358 RESID 27 (S): H 8.020 8.020 7.517 0.503 RESID 28 (I): N 121.650 121.650 122.027 -0.377 RESID 28 (I): HA 4.090 4.090 3.782 0.308 RESID 28 (I): C 177.040 177.040 177.957 -0.917 RESID 28 (I): CA 63.660 63.660 65.349 -1.689 RESID 28 (I): H 7.870 7.870 8.372 -0.502 RESID 29 (G): N 108.410 108.410 107.504 0.906 RESID 29 (G): C 174.580 174.580 175.986 -1.406 RESID 29 (G): CA 46.680 46.680 47.451 -0.771 RESID 29 (G): H 8.370 8.370 8.352 0.018 RESID 30 (S): N 116.090 116.090 116.676 -0.586 RESID 30 (S): HA 4.320 4.320 4.065 0.255 RESID 30 (S): C 175.830 175.830 176.612 -0.782 RESID 30 (S): CA 60.770 60.770 61.407 -0.637 RESID 30 (S): H 8.060 8.060 8.116 -0.056 RESID 31 (D): N 122.820 122.820 122.030 0.790 RESID 31 (D): HA 4.620 4.620 4.493 0.127 RESID 31 (D): C 177.690 177.690 178.909 -1.219 RESID 31 (D): CA 55.710 55.710 56.666 -0.957 RESID 31 (D): H 8.240 8.240 8.157 0.083 RESID 32 (L): N 123.090 123.090 119.426 3.664 RESID 32 (L): HA 4.190 4.190 4.319 -0.129 RESID 32 (L): C 178.580 178.580 179.168 -0.588 RESID 32 (L): CA 57.510 57.510 56.146 1.364 RESID 32 (L): H 8.390 8.390 8.273 0.117 RESID 33 (G): N 107.330 107.330 106.277 1.053 RESID 33 (G): C 175.560 175.560 174.391 1.169 RESID 33 (G): CA 47.230 47.230 45.622 1.608 RESID 33 (G): H 8.560 8.560 8.475 0.085 RESID 34 (A): N 123.920 123.920 123.778 0.142 RESID 34 (A): HA 4.210 4.210 4.129 0.081 RESID 34 (A): C 180.040 180.040 179.220 0.820 RESID 34 (A): CA 54.700 54.700 54.815 -0.115 RESID 34 (A): CB 19.290 19.290 18.341 0.949 RESID 34 (A): H 8.090 8.090 7.452 0.638 RESID 35 (S): N 116.060 116.060 114.296 1.764 RESID 35 (S): HA 4.400 4.400 4.276 0.124 RESID 35 (S): C 175.630 175.630 176.511 -0.881 RESID 35 (S): CA 61.660 61.660 61.134 0.526 RESID 35 (S): H 8.040 8.040 7.585 0.455 RESID 36 (I): N 122.330 122.330 121.880 0.450 RESID 36 (I): HA 3.880 3.880 3.472 0.408 RESID 36 (I): C 177.330 177.330 177.497 -0.167 RESID 36 (I): CA 64.520 64.520 64.690 -0.170 RESID 36 (I): H 8.280 8.280 7.899 0.381 RESID 37 (K): N 121.050 121.050 119.505 1.545 RESID 37 (K): HA 4.040 4.040 4.006 0.034 RESID 37 (K): C 178.950 178.950 179.140 -0.190 RESID 37 (K): CA 59.730 59.730 60.162 -0.432 RESID 37 (K): H 8.130 8.130 7.781 0.349 RESID 38 (G): N 107.750 107.750 107.334 0.416 RESID 38 (G): C 175.870 175.870 176.463 -0.593 RESID 38 (G): CA 46.630 46.630 47.211 -0.581 RESID 38 (G): H 8.210 8.210 7.840 0.370 RESID 39 (F): N 123.190 123.190 122.647 0.543 RESID 39 (F): HA 4.420 4.420 4.234 0.186 RESID 39 (F): C 176.510 176.510 177.513 -1.003 RESID 39 (F): CA 60.330 60.330 60.648 -0.318 RESID 39 (F): H 8.130 8.130 7.592 0.538 RESID 40 (K): N 119.830 119.830 119.635 0.195 RESID 40 (K): HA 3.960 3.960 3.972 -0.012 RESID 40 (K): C 178.330 178.330 178.121 0.209 RESID 40 (K): CA 59.210 59.210 59.413 -0.203 RESID 40 (K): H 8.260 8.260 8.015 0.245 RESID 41 (K): N 121.010 121.010 118.051 2.959 RESID 41 (K): HA 4.140 4.140 4.050 0.090 RESID 41 (K): C 177.790 177.790 179.169 -1.379 RESID 41 (K): CA 58.380 58.380 59.103 -0.723 RESID 41 (K): H 8.040 8.040 7.850 0.190 RESID 42 (A): N 122.920 122.920 122.821 0.099 RESID 42 (A): HA 4.250 4.250 4.063 0.187 RESID 42 (A): C 178.430 178.430 179.286 -0.856 RESID 42 (A): CA 53.900 53.900 54.764 -0.864 RESID 42 (A): CB 19.490 19.490 18.352 1.138 RESID 42 (A): H 7.950 7.950 8.220 -0.270 RESID 43 (M): N 116.170 116.170 117.093 -0.923 RESID 43 (M): HA 4.450 4.450 4.422 0.028 RESID 43 (M): C 176.270 176.270 175.293 0.977 RESID 43 (M): CA 55.630 55.630 55.145 0.485 RESID 43 (M): H 7.790 7.790 7.800 -0.010 RESID 44 (S): N 115.560 115.560 115.123 0.437 RESID 44 (S): HA 4.490 4.490 4.174 0.316 RESID 44 (S): C 173.990 173.990 174.081 -0.091 RESID 44 (S): CA 58.750 58.750 59.793 -1.043 RESID 44 (S): H 7.850 7.850 7.812 0.038 RESID 45 (D): N 123.440 123.440 124.965 -1.525 RESID 45 (D): HA 4.510 4.510 4.621 -0.111 RESID 45 (D): C 175.930 175.930 177.305 -1.375 RESID 45 (D): CA 54.600 54.600 55.859 -1.259 RESID 45 (D): H 8.330 8.330 8.642 -0.312 RESID 46 (D): N 121.600 121.600 121.172 0.428 RESID 46 (D): HA 4.610 4.610 4.768 -0.158 RESID 46 (D): C 176.040 176.040 174.933 1.107 RESID 46 (D): CA 54.410 54.410 54.243 0.167 RESID 46 (D): H 8.260 8.260 8.337 -0.077 RESID 47 (E): N 123.340 123.340 120.206 3.134 RESID 47 (E): HA 4.550 4.550 4.534 0.016 RESID 47 (E): CA 54.680 54.680 54.548 0.132 RESID 47 (E): H 8.190 8.190 7.501 0.689 RESID 48 (P): HA 4.240 4.240 4.424 -0.184 N HA C CA CB H RESID 4 (I): -0.753 0.208 -0.780 -0.619 ----- -0.602 RESID 5 (S): -0.064 0.100 0.367 0.048 ----- -0.217 RESID 6 (I): -4.565 -0.079 -0.287 0.354 ----- 0.195 RESID 7 (W): -0.357 0.183 -0.281 -2.113 ----- -0.662 RESID 8 (Q): -0.229 -0.381 -0.498 0.669 ----- -0.679 RESID 9 (L): -1.477 -0.098 -0.650 0.760 ----- 0.090 RESID 10 (L): -2.310 0.176 -0.795 -0.006 ----- 0.396 RESID 11 (I): -1.465 0.108 -0.299 0.346 ----- -0.024 RESID 12 (I): -0.650 0.000 -0.654 0.287 ----- 0.180 RESID 13 (A): -1.226 -0.150 -0.978 0.563 0.598 0.115 RESID 14 (V): -2.573 -0.150 -0.651 1.172 ----- 0.589 RESID 15 (I): -0.505 -0.067 -0.504 0.713 ----- 0.518 RESID 16 (V): -1.171 -0.055 -0.293 0.652 ----- 0.802 RESID 17 (V): 0.670 -0.053 -0.512 0.729 ----- 0.671 RESID 18 (L): 0.838 0.106 -0.930 0.048 ----- 0.480 RESID 19 (L): -1.060 0.093 -0.633 -0.192 ----- 0.244 RESID 20 (F): -1.880 -0.516 0.966 0.065 ----- 0.135 RESID 21 (G): 1.936 ----- ----- 1.750 ----- 0.234 RESID 22 (P): ----- -0.032 -0.897 0.445 ----- ----- RESID 23 (K): -0.710 0.149 0.084 -0.257 ----- 0.172 RESID 24 (K): 1.042 0.208 -1.078 -1.594 ----- 0.371 RESID 25 (L): -0.878 0.079 -0.607 -0.575 ----- 0.158 RESID 26 (G): -1.212 ----- -0.930 -0.506 ----- 0.291 RESID 27 (S): -2.215 0.171 -1.237 -2.358 ----- 0.503 RESID 28 (I): -0.377 0.308 -0.917 -1.689 ----- -0.502 RESID 29 (G): 0.906 ----- -1.406 -0.771 ----- 0.018 RESID 30 (S): -0.586 0.255 -0.782 -0.637 ----- -0.056 RESID 31 (D): 0.790 0.127 -1.219 -0.957 ----- 0.083 RESID 32 (L): 3.664 -0.129 -0.588 1.364 ----- 0.117 RESID 33 (G): 1.053 ----- 1.169 1.608 ----- 0.085 RESID 34 (A): 0.142 0.081 0.820 -0.115 0.949 0.638 RESID 35 (S): 1.764 0.124 -0.881 0.526 ----- 0.455 RESID 36 (I): 0.450 0.408 -0.167 -0.170 ----- 0.381 RESID 37 (K): 1.545 0.034 -0.190 -0.432 ----- 0.349 RESID 38 (G): 0.416 ----- -0.593 -0.581 ----- 0.370 RESID 39 (F): 0.543 0.186 -1.003 -0.318 ----- 0.538 RESID 40 (K): 0.195 -0.012 0.209 -0.203 ----- 0.245 RESID 41 (K): 2.959 0.090 -1.379 -0.723 ----- 0.190 RESID 42 (A): 0.099 0.187 -0.856 -0.864 1.138 -0.270 RESID 43 (M): -0.923 0.028 0.977 0.485 ----- -0.010 RESID 44 (S): 0.437 0.316 -0.091 -1.043 ----- 0.038 RESID 45 (D): -1.525 -0.111 -1.375 -1.259 ----- -0.312 RESID 46 (D): 0.428 -0.158 1.107 0.167 ----- -0.077 RESID 47 (E): 3.134 0.016 ----- 0.132 ----- 0.689 RESID 48 (P): ----- -0.184 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.542 ppm Count: 44 Average Difference: 0.137 +/- 1.554 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 52 Average Difference: -0.083 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.814 ppm Count: 43 Average Difference: 0.429 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 45 Average Difference: 0.101 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 3 Average Difference: -0.895 +/- 0.274 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 44 Average Difference: -0.165 +/- 0.355 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 109.764 -1.154 RESID 3 (G): C 173.770 173.770 174.115 -0.345 RESID 3 (G): CA 45.260 45.260 44.009 1.251 RESID 3 (G): H 8.380 8.380 7.922 0.458 RESID 4 (I): N 120.930 120.930 121.426 -0.496 RESID 4 (I): HA 4.390 4.390 4.102 0.288 RESID 4 (I): C 175.060 175.060 176.350 -1.290 RESID 4 (I): CA 60.630 60.630 61.062 -0.432 RESID 4 (I): H 7.660 7.660 8.192 -0.532 RESID 5 (S): N 121.380 121.380 122.082 -0.702 RESID 5 (S): HA 4.720 4.720 4.518 0.202 RESID 5 (S): C 175.650 175.650 175.915 -0.265 RESID 5 (S): CA 57.380 57.380 57.727 -0.347 RESID 5 (S): H 8.210 8.210 8.633 -0.423 RESID 6 (I): N 123.490 123.490 124.532 -1.042 RESID 6 (I): HA 3.810 3.810 3.896 -0.086 RESID 6 (I): C 176.630 176.630 177.276 -0.646 RESID 6 (I): CA 64.050 64.050 63.508 0.542 RESID 6 (I): H 9.140 9.140 8.806 0.334 RESID 7 (W): N 119.410 119.410 120.419 -1.009 RESID 7 (W): HA 4.420 4.420 4.237 0.183 RESID 7 (W): C 177.700 177.700 177.615 0.085 RESID 7 (W): CA 59.660 59.660 60.582 -0.922 RESID 7 (W): H 7.580 7.580 7.772 -0.192 RESID 8 (Q): N 118.180 118.180 118.813 -0.633 RESID 8 (Q): HA 3.760 3.760 4.093 -0.333 RESID 8 (Q): C 177.770 177.770 178.260 -0.490 RESID 8 (Q): CA 59.500 59.500 58.935 0.565 RESID 8 (Q): H 7.210 7.210 7.782 -0.572 RESID 9 (L): N 118.440 118.440 119.844 -1.404 RESID 9 (L): HA 3.940 3.940 4.050 -0.110 RESID 9 (L): C 178.140 178.140 178.961 -0.821 RESID 9 (L): CA 58.080 58.080 57.417 0.663 RESID 9 (L): H 7.740 7.740 7.949 -0.209 RESID 10 (L): N 118.570 118.570 120.307 -1.737 RESID 10 (L): HA 4.000 4.000 3.889 0.111 RESID 10 (L): C 177.920 177.920 179.207 -1.287 RESID 10 (L): CA 58.220 58.220 58.399 -0.179 RESID 10 (L): H 8.240 8.240 7.412 0.828 RESID 11 (I): N 118.100 118.100 119.882 -1.782 RESID 11 (I): HA 3.720 3.720 3.759 -0.039 RESID 11 (I): C 177.290 177.290 177.599 -0.309 RESID 11 (I): CA 65.440 65.440 65.111 0.329 RESID 11 (I): H 7.750 7.750 7.748 0.002 RESID 12 (I): N 119.200 119.200 120.059 -0.859 RESID 12 (I): HA 3.590 3.590 3.607 -0.017 RESID 12 (I): C 176.920 176.920 177.661 -0.741 RESID 12 (I): CA 65.670 65.670 65.384 0.286 RESID 12 (I): H 7.780 7.780 7.666 0.114 RESID 13 (A): N 121.380 121.380 122.421 -1.041 RESID 13 (A): HA 3.870 3.870 4.041 -0.171 RESID 13 (A): C 178.600 178.600 179.698 -1.098 RESID 13 (A): CA 55.960 55.960 55.395 0.565 RESID 13 (A): CB 18.640 18.640 18.072 0.568 RESID 13 (A): H 8.430 8.430 8.387 0.043 RESID 14 (V): N 116.960 116.960 119.195 -2.235 RESID 14 (V): HA 3.480 3.480 3.668 -0.188 RESID 14 (V): C 177.270 177.270 178.110 -0.840 RESID 14 (V): CA 67.530 67.530 66.852 0.678 RESID 14 (V): H 8.240 8.240 7.688 0.552 RESID 15 (I): N 119.670 119.670 120.248 -0.578 RESID 15 (I): HA 3.580 3.580 3.656 -0.076 RESID 15 (I): C 177.460 177.460 178.062 -0.602 RESID 15 (I): CA 66.420 66.420 65.734 0.686 RESID 15 (I): H 8.110 8.110 7.487 0.623 RESID 16 (V): N 118.470 118.470 119.857 -1.387 RESID 16 (V): HA 3.720 3.720 3.806 -0.086 RESID 16 (V): C 178.120 178.120 178.143 -0.023 RESID 16 (V): CA 67.830 67.830 67.140 0.690 RESID 16 (V): H 8.510 8.510 7.628 0.882 RESID 17 (V): N 120.380 120.380 119.301 1.079 RESID 17 (V): HA 3.570 3.570 3.697 -0.127 RESID 17 (V): C 178.080 178.080 178.484 -0.404 RESID 17 (V): CA 67.530 67.530 66.566 0.964 RESID 17 (V): H 8.380 8.380 7.589 0.791 RESID 18 (L): N 120.340 120.340 119.576 0.764 RESID 18 (L): HA 4.040 4.040 3.958 0.082 RESID 18 (L): C 177.820 177.820 178.852 -1.032 RESID 18 (L): CA 57.990 57.990 57.955 0.035 RESID 18 (L): H 8.360 8.360 7.884 0.476 RESID 19 (L): N 116.040 116.040 116.723 -0.683 RESID 19 (L): HA 4.050 4.050 3.996 0.054 RESID 19 (L): C 178.250 178.250 178.663 -0.413 RESID 19 (L): CA 57.270 57.270 57.445 -0.175 RESID 19 (L): H 8.190 8.190 7.984 0.206 RESID 20 (F): N 114.310 114.310 114.669 -0.359 RESID 20 (F): HA 4.010 4.010 4.490 -0.480 RESID 20 (F): C 177.000 177.000 175.776 1.224 RESID 20 (F): CA 59.230 59.230 58.892 0.338 RESID 20 (F): H 8.280 8.280 8.029 0.251 RESID 21 (G): N 109.420 109.420 107.608 1.812 RESID 21 (G): CA 46.430 46.430 44.685 1.745 RESID 21 (G): H 8.210 8.210 7.941 0.269 RESID 22 (P): HA 4.320 4.320 4.341 -0.021 RESID 22 (P): C 177.640 177.640 178.247 -0.607 RESID 22 (P): CA 65.000 65.000 64.266 0.734 RESID 23 (K): N 118.970 118.970 121.448 -2.478 RESID 23 (K): HA 4.170 4.170 4.059 0.111 RESID 23 (K): C 178.650 178.650 178.433 0.217 RESID 23 (K): CA 59.150 59.150 59.502 -0.352 RESID 23 (K): H 8.450 8.450 8.267 0.183 RESID 24 (K): N 119.990 119.990 119.250 0.740 RESID 24 (K): HA 4.330 4.330 4.115 0.215 RESID 24 (K): C 177.950 177.950 179.077 -1.127 RESID 24 (K): CA 57.190 57.190 59.240 -2.050 RESID 24 (K): H 8.160 8.160 7.750 0.410 RESID 25 (L): N 119.390 119.390 119.829 -0.439 RESID 25 (L): HA 4.130 4.130 4.076 0.054 RESID 25 (L): C 177.980 177.980 178.677 -0.697 RESID 25 (L): CA 57.130 57.130 57.292 -0.162 RESID 25 (L): H 7.850 7.850 7.684 0.166 RESID 26 (G): N 105.890 105.890 107.256 -1.366 RESID 26 (G): C 175.110 175.110 175.938 -0.828 RESID 26 (G): CA 46.790 46.790 47.283 -0.493 RESID 26 (G): H 8.280 8.280 7.901 0.379 RESID 27 (S): N 117.000 117.000 117.916 -0.916 RESID 27 (S): HA 4.440 4.440 4.255 0.185 RESID 27 (S): C 175.750 175.750 176.875 -1.125 RESID 27 (S): CA 60.190 60.190 61.659 -1.469 RESID 27 (S): H 8.020 8.020 7.537 0.483 RESID 28 (I): N 121.650 121.650 121.501 0.149 RESID 28 (I): HA 4.090 4.090 3.766 0.324 RESID 28 (I): C 177.040 177.040 177.695 -0.655 RESID 28 (I): CA 63.660 63.660 65.169 -1.509 RESID 28 (I): H 7.870 7.870 8.188 -0.318 RESID 29 (G): N 108.410 108.410 107.437 0.973 RESID 29 (G): C 174.580 174.580 176.048 -1.468 RESID 29 (G): CA 46.680 46.680 47.121 -0.441 RESID 29 (G): H 8.370 8.370 8.314 0.056 RESID 30 (S): N 116.090 116.090 116.381 -0.291 RESID 30 (S): HA 4.320 4.320 4.117 0.203 RESID 30 (S): C 175.830 175.830 175.639 0.191 RESID 30 (S): CA 60.770 60.770 61.467 -0.697 RESID 30 (S): H 8.060 8.060 8.170 -0.110 RESID 31 (D): N 122.820 122.820 121.287 1.533 RESID 31 (D): HA 4.620 4.620 4.457 0.163 RESID 31 (D): C 177.690 177.690 179.297 -1.607 RESID 31 (D): CA 55.710 55.710 56.553 -0.843 RESID 31 (D): H 8.240 8.240 8.012 0.228 RESID 32 (L): N 123.090 123.090 119.046 4.044 RESID 32 (L): HA 4.190 4.190 4.275 -0.085 RESID 32 (L): C 178.580 178.580 178.730 -0.150 RESID 32 (L): CA 57.510 57.510 56.219 1.291 RESID 32 (L): H 8.390 8.390 8.150 0.240 RESID 33 (G): N 107.330 107.330 105.332 1.998 RESID 33 (G): C 175.560 175.560 174.556 1.004 RESID 33 (G): CA 47.230 47.230 45.470 1.760 RESID 33 (G): H 8.560 8.560 8.627 -0.067 RESID 34 (A): N 123.920 123.920 124.474 -0.554 RESID 34 (A): HA 4.210 4.210 4.074 0.136 RESID 34 (A): C 180.040 180.040 179.025 1.015 RESID 34 (A): CA 54.700 54.700 54.832 -0.132 RESID 34 (A): CB 19.290 19.290 18.723 0.567 RESID 34 (A): H 8.090 8.090 7.476 0.614 RESID 35 (S): N 116.060 116.060 115.314 0.746 RESID 35 (S): HA 4.400 4.400 4.250 0.150 RESID 35 (S): C 175.630 175.630 176.701 -1.071 RESID 35 (S): CA 61.660 61.660 61.365 0.295 RESID 35 (S): H 8.040 8.040 7.719 0.321 RESID 36 (I): N 122.330 122.330 122.232 0.098 RESID 36 (I): HA 3.880 3.880 3.632 0.248 RESID 36 (I): C 177.330 177.330 177.298 0.032 RESID 36 (I): CA 64.520 64.520 64.857 -0.337 RESID 36 (I): H 8.280 8.280 7.812 0.468 RESID 37 (K): N 121.050 121.050 120.664 0.386 RESID 37 (K): HA 4.040 4.040 3.974 0.066 RESID 37 (K): C 178.950 178.950 179.048 -0.098 RESID 37 (K): CA 59.730 59.730 60.273 -0.543 RESID 37 (K): H 8.130 8.130 8.430 -0.300 RESID 38 (G): N 107.750 107.750 107.015 0.735 RESID 38 (G): C 175.870 175.870 176.366 -0.496 RESID 38 (G): CA 46.630 46.630 47.263 -0.632 RESID 38 (G): H 8.210 8.210 7.852 0.358 RESID 39 (F): N 123.190 123.190 121.929 1.261 RESID 39 (F): HA 4.420 4.420 4.228 0.192 RESID 39 (F): C 176.510 176.510 177.695 -1.185 RESID 39 (F): CA 60.330 60.330 61.147 -0.817 RESID 39 (F): H 8.130 8.130 8.028 0.102 RESID 40 (K): N 119.830 119.830 119.914 -0.084 RESID 40 (K): HA 3.960 3.960 3.904 0.056 RESID 40 (K): C 178.330 178.330 178.394 -0.064 RESID 40 (K): CA 59.210 59.210 59.962 -0.752 RESID 40 (K): H 8.260 8.260 8.637 -0.377 RESID 41 (K): N 121.010 121.010 118.667 2.343 RESID 41 (K): HA 4.140 4.140 4.053 0.087 RESID 41 (K): C 177.790 177.790 179.283 -1.493 RESID 41 (K): CA 58.380 58.380 59.249 -0.869 RESID 41 (K): H 8.040 8.040 8.127 -0.087 RESID 42 (A): N 122.920 122.920 122.687 0.233 RESID 42 (A): HA 4.250 4.250 4.085 0.165 RESID 42 (A): C 178.430 178.430 179.535 -1.105 RESID 42 (A): CA 53.900 53.900 54.741 -0.841 RESID 42 (A): CB 19.490 19.490 18.461 1.029 RESID 42 (A): H 7.950 7.950 8.386 -0.436 RESID 43 (M): N 116.170 116.170 116.608 -0.438 RESID 43 (M): HA 4.450 4.450 4.451 -0.001 RESID 43 (M): C 176.270 176.270 176.207 0.063 RESID 43 (M): CA 55.630 55.630 53.865 1.765 RESID 43 (M): H 7.790 7.790 7.916 -0.126 RESID 44 (S): N 115.560 115.560 114.514 1.046 RESID 44 (S): HA 4.490 4.490 4.023 0.467 RESID 44 (S): C 173.990 173.990 174.917 -0.927 RESID 44 (S): CA 58.750 58.750 59.857 -1.107 RESID 44 (S): H 7.850 7.850 7.985 -0.135 RESID 45 (D): N 123.440 123.440 119.384 4.056 RESID 45 (D): HA 4.510 4.510 4.486 0.024 RESID 45 (D): C 175.930 175.930 177.268 -1.338 RESID 45 (D): CA 54.600 54.600 56.404 -1.804 RESID 45 (D): H 8.330 8.330 7.586 0.744 RESID 46 (D): N 121.600 121.600 121.098 0.502 RESID 46 (D): HA 4.610 4.610 4.411 0.199 RESID 46 (D): C 176.040 176.040 175.330 0.710 RESID 46 (D): CA 54.410 54.410 55.631 -1.221 RESID 46 (D): H 8.260 8.260 7.793 0.467 RESID 47 (E): N 123.340 123.340 119.469 3.871 RESID 47 (E): HA 4.550 4.550 4.201 0.349 RESID 47 (E): CA 54.680 54.680 56.193 -1.513 RESID 47 (E): H 8.190 8.190 8.507 -0.317 RESID 48 (P): HA 4.240 4.240 4.564 -0.324 N HA C CA CB H RESID 4 (I): -0.496 0.288 -1.290 -0.432 ----- -0.532 RESID 5 (S): -0.702 0.202 -0.265 -0.347 ----- -0.423 RESID 6 (I): -1.042 -0.086 -0.646 0.542 ----- 0.334 RESID 7 (W): -1.009 0.183 0.085 -0.922 ----- -0.192 RESID 8 (Q): -0.633 -0.333 -0.490 0.565 ----- -0.572 RESID 9 (L): -1.404 -0.110 -0.821 0.663 ----- -0.209 RESID 10 (L): -1.737 0.111 -1.287 -0.179 ----- 0.828 RESID 11 (I): -1.782 -0.039 -0.309 0.329 ----- 0.002 RESID 12 (I): -0.859 -0.017 -0.741 0.286 ----- 0.114 RESID 13 (A): -1.041 -0.171 -1.098 0.565 0.568 0.043 RESID 14 (V): -2.235 -0.188 -0.840 0.678 ----- 0.552 RESID 15 (I): -0.578 -0.076 -0.602 0.686 ----- 0.623 RESID 16 (V): -1.387 -0.086 -0.023 0.690 ----- 0.882 RESID 17 (V): 1.079 -0.127 -0.404 0.964 ----- 0.791 RESID 18 (L): 0.764 0.082 -1.032 0.035 ----- 0.476 RESID 19 (L): -0.683 0.054 -0.413 -0.175 ----- 0.206 RESID 20 (F): -0.359 -0.480 1.224 0.338 ----- 0.251 RESID 21 (G): 1.812 ----- ----- 1.745 ----- 0.269 RESID 22 (P): ----- -0.021 -0.607 0.734 ----- ----- RESID 23 (K): -2.478 0.111 0.217 -0.352 ----- 0.183 RESID 24 (K): 0.740 0.215 -1.127 -2.050 ----- 0.410 RESID 25 (L): -0.439 0.054 -0.697 -0.162 ----- 0.166 RESID 26 (G): -1.366 ----- -0.828 -0.493 ----- 0.379 RESID 27 (S): -0.916 0.185 -1.125 -1.469 ----- 0.483 RESID 28 (I): 0.149 0.324 -0.655 -1.509 ----- -0.318 RESID 29 (G): 0.973 ----- -1.468 -0.441 ----- 0.056 RESID 30 (S): -0.291 0.203 0.191 -0.697 ----- -0.110 RESID 31 (D): 1.533 0.163 -1.607 -0.843 ----- 0.228 RESID 32 (L): 4.044 -0.085 -0.150 1.291 ----- 0.240 RESID 33 (G): 1.998 ----- 1.004 1.760 ----- -0.067 RESID 34 (A): -0.554 0.136 1.015 -0.132 0.567 0.614 RESID 35 (S): 0.746 0.150 -1.071 0.295 ----- 0.321 RESID 36 (I): 0.098 0.248 0.032 -0.337 ----- 0.468 RESID 37 (K): 0.386 0.066 -0.098 -0.543 ----- -0.300 RESID 38 (G): 0.735 ----- -0.496 -0.632 ----- 0.358 RESID 39 (F): 1.261 0.192 -1.185 -0.817 ----- 0.102 RESID 40 (K): -0.084 0.056 -0.064 -0.752 ----- -0.377 RESID 41 (K): 2.343 0.087 -1.493 -0.869 ----- -0.087 RESID 42 (A): 0.233 0.165 -1.105 -0.841 1.029 -0.436 RESID 43 (M): -0.438 -0.001 0.063 1.765 ----- -0.126 RESID 44 (S): 1.046 0.467 -0.927 -1.107 ----- -0.135 RESID 45 (D): 4.056 0.024 -1.338 -1.804 ----- 0.744 RESID 46 (D): 0.502 0.199 0.710 -1.221 ----- 0.467 RESID 47 (E): 3.871 0.349 ----- -1.513 ----- -0.317 RESID 48 (P): ----- -0.324 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.526 ppm Count: 44 Average Difference: -0.107 +/- 1.540 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 52 Average Difference: -0.090 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 43 Average Difference: 0.514 +/- 0.692 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 45 Average Difference: 0.121 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.753 ppm Count: 3 Average Difference: -0.721 +/- 0.266 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 44 Average Difference: -0.156 +/- 0.384 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 107.017 1.593 RESID 3 (G): C 173.770 173.770 175.294 -1.524 RESID 3 (G): CA 45.260 45.260 44.858 0.401 RESID 3 (G): H 8.380 8.380 8.237 0.143 RESID 4 (I): N 120.930 120.930 120.028 0.902 RESID 4 (I): HA 4.390 4.390 3.996 0.394 RESID 4 (I): C 175.060 175.060 176.301 -1.241 RESID 4 (I): CA 60.630 60.630 61.964 -1.334 RESID 4 (I): H 7.660 7.660 8.083 -0.423 RESID 5 (S): N 121.380 121.380 115.655 5.725 RESID 5 (S): HA 4.720 4.720 4.456 0.264 RESID 5 (S): C 175.650 175.650 175.694 -0.044 RESID 5 (S): CA 57.380 57.380 57.709 -0.329 RESID 5 (S): H 8.210 8.210 7.723 0.487 RESID 6 (I): N 123.490 123.490 127.774 -4.284 RESID 6 (I): HA 3.810 3.810 3.911 -0.101 RESID 6 (I): C 176.630 176.630 177.487 -0.857 RESID 6 (I): CA 64.050 64.050 63.455 0.595 RESID 6 (I): H 9.140 9.140 8.788 0.352 RESID 7 (W): N 119.410 119.410 120.367 -0.957 RESID 7 (W): HA 4.420 4.420 4.244 0.176 RESID 7 (W): C 177.700 177.700 177.703 -0.003 RESID 7 (W): CA 59.660 59.660 60.633 -0.973 RESID 7 (W): H 7.580 7.580 7.984 -0.404 RESID 8 (Q): N 118.180 118.180 118.449 -0.269 RESID 8 (Q): HA 3.760 3.760 4.133 -0.373 RESID 8 (Q): C 177.770 177.770 178.066 -0.296 RESID 8 (Q): CA 59.500 59.500 58.770 0.730 RESID 8 (Q): H 7.210 7.210 7.747 -0.537 RESID 9 (L): N 118.440 118.440 119.740 -1.300 RESID 9 (L): HA 3.940 3.940 4.042 -0.102 RESID 9 (L): C 178.140 178.140 178.881 -0.741 RESID 9 (L): CA 58.080 58.080 57.513 0.567 RESID 9 (L): H 7.740 7.740 7.936 -0.196 RESID 10 (L): N 118.570 118.570 120.320 -1.750 RESID 10 (L): HA 4.000 4.000 3.884 0.116 RESID 10 (L): C 177.920 177.920 179.155 -1.235 RESID 10 (L): CA 58.220 58.220 58.451 -0.231 RESID 10 (L): H 8.240 8.240 7.385 0.855 RESID 11 (I): N 118.100 118.100 119.937 -1.837 RESID 11 (I): HA 3.720 3.720 3.746 -0.026 RESID 11 (I): C 177.290 177.290 177.654 -0.364 RESID 11 (I): CA 65.440 65.440 65.341 0.099 RESID 11 (I): H 7.750 7.750 7.827 -0.077 RESID 12 (I): N 119.200 119.200 119.976 -0.776 RESID 12 (I): HA 3.590 3.590 3.617 -0.027 RESID 12 (I): C 176.920 176.920 177.650 -0.730 RESID 12 (I): CA 65.670 65.670 65.468 0.202 RESID 12 (I): H 7.780 7.780 7.677 0.103 RESID 13 (A): N 121.380 121.380 122.770 -1.390 RESID 13 (A): HA 3.870 3.870 4.056 -0.186 RESID 13 (A): C 178.600 178.600 179.744 -1.144 RESID 13 (A): CA 55.960 55.960 55.465 0.495 RESID 13 (A): CB 18.640 18.640 18.138 0.502 RESID 13 (A): H 8.430 8.430 8.448 -0.018 RESID 14 (V): N 116.960 116.960 119.294 -2.334 RESID 14 (V): HA 3.480 3.480 3.668 -0.188 RESID 14 (V): C 177.270 177.270 178.198 -0.928 RESID 14 (V): CA 67.530 67.530 66.997 0.533 RESID 14 (V): H 8.240 8.240 8.143 0.097 RESID 15 (I): N 119.670 119.670 120.360 -0.690 RESID 15 (I): HA 3.580 3.580 3.658 -0.078 RESID 15 (I): C 177.460 177.460 178.109 -0.649 RESID 15 (I): CA 66.420 66.420 65.843 0.577 RESID 15 (I): H 8.110 8.110 7.977 0.133 RESID 16 (V): N 118.470 118.470 119.863 -1.393 RESID 16 (V): HA 3.720 3.720 3.796 -0.076 RESID 16 (V): C 178.120 178.120 178.086 0.034 RESID 16 (V): CA 67.830 67.830 67.393 0.437 RESID 16 (V): H 8.510 8.510 7.866 0.644 RESID 17 (V): N 120.380 120.380 119.458 0.922 RESID 17 (V): HA 3.570 3.570 3.608 -0.038 RESID 17 (V): C 178.080 178.080 178.387 -0.307 RESID 17 (V): CA 67.530 67.530 66.793 0.737 RESID 17 (V): H 8.380 8.380 7.763 0.617 RESID 18 (L): N 120.340 120.340 119.531 0.809 RESID 18 (L): HA 4.040 4.040 3.944 0.096 RESID 18 (L): C 177.820 177.820 178.795 -0.975 RESID 18 (L): CA 57.990 57.990 57.943 0.047 RESID 18 (L): H 8.360 8.360 7.932 0.428 RESID 19 (L): N 116.040 116.040 116.689 -0.649 RESID 19 (L): HA 4.050 4.050 3.972 0.078 RESID 19 (L): C 178.250 178.250 178.414 -0.164 RESID 19 (L): CA 57.270 57.270 57.297 -0.027 RESID 19 (L): H 8.190 8.190 7.975 0.215 RESID 20 (F): N 114.310 114.310 114.418 -0.108 RESID 20 (F): HA 4.010 4.010 4.493 -0.483 RESID 20 (F): C 177.000 177.000 175.634 1.366 RESID 20 (F): CA 59.230 59.230 58.840 0.390 RESID 20 (F): H 8.280 8.280 8.036 0.244 RESID 21 (G): N 109.420 109.420 107.620 1.800 RESID 21 (G): CA 46.430 46.430 44.738 1.692 RESID 21 (G): H 8.210 8.210 7.945 0.265 RESID 22 (P): HA 4.320 4.320 4.354 -0.034 RESID 22 (P): C 177.640 177.640 178.532 -0.892 RESID 22 (P): CA 65.000 65.000 64.581 0.419 RESID 23 (K): N 118.970 118.970 119.775 -0.805 RESID 23 (K): HA 4.170 4.170 4.031 0.139 RESID 23 (K): C 178.650 178.650 178.572 0.078 RESID 23 (K): CA 59.150 59.150 59.398 -0.248 RESID 23 (K): H 8.450 8.450 8.256 0.194 RESID 24 (K): N 119.990 119.990 119.048 0.942 RESID 24 (K): HA 4.330 4.330 4.129 0.201 RESID 24 (K): C 177.950 177.950 179.018 -1.068 RESID 24 (K): CA 57.190 57.190 58.854 -1.664 RESID 24 (K): H 8.160 8.160 7.700 0.460 RESID 25 (L): N 119.390 119.390 120.195 -0.805 RESID 25 (L): HA 4.130 4.130 4.051 0.079 RESID 25 (L): C 177.980 177.980 178.670 -0.690 RESID 25 (L): CA 57.130 57.130 57.729 -0.599 RESID 25 (L): H 7.850 7.850 7.714 0.136 RESID 26 (G): N 105.890 105.890 107.068 -1.178 RESID 26 (G): C 175.110 175.110 175.935 -0.825 RESID 26 (G): CA 46.790 46.790 47.467 -0.676 RESID 26 (G): H 8.280 8.280 8.010 0.270 RESID 27 (S): N 117.000 117.000 118.524 -1.524 RESID 27 (S): HA 4.440 4.440 4.197 0.243 RESID 27 (S): C 175.750 175.750 176.654 -0.904 RESID 27 (S): CA 60.190 60.190 62.541 -2.351 RESID 27 (S): H 8.020 8.020 7.597 0.423 RESID 28 (I): N 121.650 121.650 122.295 -0.645 RESID 28 (I): HA 4.090 4.090 3.720 0.370 RESID 28 (I): C 177.040 177.040 177.947 -0.907 RESID 28 (I): CA 63.660 63.660 65.450 -1.790 RESID 28 (I): H 7.870 7.870 8.478 -0.608 RESID 29 (G): N 108.410 108.410 107.992 0.418 RESID 29 (G): C 174.580 174.580 176.214 -1.634 RESID 29 (G): CA 46.680 46.680 47.450 -0.770 RESID 29 (G): H 8.370 8.370 8.457 -0.087 RESID 30 (S): N 116.090 116.090 117.099 -1.009 RESID 30 (S): HA 4.320 4.320 4.154 0.166 RESID 30 (S): C 175.830 175.830 175.968 -0.138 RESID 30 (S): CA 60.770 60.770 61.410 -0.640 RESID 30 (S): H 8.060 8.060 8.167 -0.107 RESID 31 (D): N 122.820 122.820 120.004 2.816 RESID 31 (D): HA 4.620 4.620 4.583 0.037 RESID 31 (D): C 177.690 177.690 178.718 -1.028 RESID 31 (D): CA 55.710 55.710 56.456 -0.746 RESID 31 (D): H 8.240 8.240 8.123 0.117 RESID 32 (L): N 123.090 123.090 119.229 3.861 RESID 32 (L): HA 4.190 4.190 4.314 -0.124 RESID 32 (L): C 178.580 178.580 179.115 -0.535 RESID 32 (L): CA 57.510 57.510 56.078 1.432 RESID 32 (L): H 8.390 8.390 8.265 0.125 RESID 33 (G): N 107.330 107.330 106.203 1.127 RESID 33 (G): C 175.560 175.560 174.404 1.156 RESID 33 (G): CA 47.230 47.230 45.423 1.807 RESID 33 (G): H 8.560 8.560 8.275 0.285 RESID 34 (A): N 123.920 123.920 124.003 -0.083 RESID 34 (A): HA 4.210 4.210 4.144 0.066 RESID 34 (A): C 180.040 180.040 179.186 0.854 RESID 34 (A): CA 54.700 54.700 54.947 -0.247 RESID 34 (A): CB 19.290 19.290 18.378 0.912 RESID 34 (A): H 8.090 8.090 7.528 0.562 RESID 35 (S): N 116.060 116.060 114.407 1.653 RESID 35 (S): HA 4.400 4.400 4.265 0.135 RESID 35 (S): C 175.630 175.630 176.527 -0.897 RESID 35 (S): CA 61.660 61.660 61.273 0.387 RESID 35 (S): H 8.040 8.040 7.724 0.316 RESID 36 (I): N 122.330 122.330 121.934 0.396 RESID 36 (I): HA 3.880 3.880 3.528 0.352 RESID 36 (I): C 177.330 177.330 177.251 0.079 RESID 36 (I): CA 64.520 64.520 64.684 -0.164 RESID 36 (I): H 8.280 8.280 7.934 0.346 RESID 37 (K): N 121.050 121.050 120.621 0.429 RESID 37 (K): HA 4.040 4.040 3.977 0.063 RESID 37 (K): C 178.950 178.950 179.108 -0.158 RESID 37 (K): CA 59.730 59.730 60.145 -0.416 RESID 37 (K): H 8.130 8.130 8.091 0.039 RESID 38 (G): N 107.750 107.750 106.981 0.769 RESID 38 (G): C 175.870 175.870 176.418 -0.548 RESID 38 (G): CA 46.630 46.630 47.187 -0.557 RESID 38 (G): H 8.210 8.210 7.770 0.440 RESID 39 (F): N 123.190 123.190 122.035 1.155 RESID 39 (F): HA 4.420 4.420 4.176 0.244 RESID 39 (F): C 176.510 176.510 177.687 -1.177 RESID 39 (F): CA 60.330 60.330 61.081 -0.751 RESID 39 (F): H 8.130 8.130 8.007 0.123 RESID 40 (K): N 119.830 119.830 119.306 0.524 RESID 40 (K): HA 3.960 3.960 3.983 -0.023 RESID 40 (K): C 178.330 178.330 177.729 0.601 RESID 40 (K): CA 59.210 59.210 59.298 -0.088 RESID 40 (K): H 8.260 8.260 8.303 -0.043 RESID 41 (K): N 121.010 121.010 117.387 3.623 RESID 41 (K): HA 4.140 4.140 4.108 0.032 RESID 41 (K): C 177.790 177.790 179.206 -1.416 RESID 41 (K): CA 58.380 58.380 58.803 -0.423 RESID 41 (K): H 8.040 8.040 7.889 0.151 RESID 42 (A): N 122.920 122.920 122.352 0.568 RESID 42 (A): HA 4.250 4.250 4.036 0.214 RESID 42 (A): C 178.430 178.430 178.812 -0.382 RESID 42 (A): CA 53.900 53.900 54.702 -0.802 RESID 42 (A): CB 19.490 19.490 18.619 0.871 RESID 42 (A): H 7.950 7.950 8.084 -0.134 RESID 43 (M): N 116.170 116.170 115.576 0.594 RESID 43 (M): HA 4.450 4.450 4.381 0.069 RESID 43 (M): C 176.270 176.270 176.997 -0.727 RESID 43 (M): CA 55.630 55.630 54.284 1.346 RESID 43 (M): H 7.790 7.790 7.692 0.098 RESID 44 (S): N 115.560 115.560 116.129 -0.569 RESID 44 (S): HA 4.490 4.490 4.405 0.085 RESID 44 (S): C 173.990 173.990 174.206 -0.216 RESID 44 (S): CA 58.750 58.750 57.814 0.936 RESID 44 (S): H 7.850 7.850 7.840 0.010 RESID 45 (D): N 123.440 123.440 122.429 1.011 RESID 45 (D): HA 4.510 4.510 4.534 -0.024 RESID 45 (D): C 175.930 175.930 176.696 -0.766 RESID 45 (D): CA 54.600 54.600 56.328 -1.728 RESID 45 (D): H 8.330 8.330 8.121 0.209 RESID 46 (D): N 121.600 121.600 116.424 5.176 RESID 46 (D): HA 4.610 4.610 4.804 -0.194 RESID 46 (D): C 176.040 176.040 174.249 1.791 RESID 46 (D): CA 54.410 54.410 53.822 0.588 RESID 46 (D): H 8.260 8.260 8.039 0.221 RESID 47 (E): N 123.340 123.340 120.532 2.808 RESID 47 (E): HA 4.550 4.550 4.611 -0.061 RESID 47 (E): CA 54.680 54.680 54.795 -0.115 RESID 47 (E): H 8.190 8.190 8.306 -0.116 RESID 48 (P): HA 4.240 4.240 4.709 -0.469 N HA C CA CB H RESID 4 (I): 0.902 0.394 -1.241 -1.334 ----- -0.423 RESID 5 (S): 5.725 0.264 -0.044 -0.329 ----- 0.487 RESID 6 (I): -4.284 -0.101 -0.857 0.595 ----- 0.352 RESID 7 (W): -0.957 0.176 -0.003 -0.973 ----- -0.404 RESID 8 (Q): -0.269 -0.373 -0.296 0.730 ----- -0.537 RESID 9 (L): -1.300 -0.102 -0.741 0.567 ----- -0.196 RESID 10 (L): -1.750 0.116 -1.235 -0.231 ----- 0.855 RESID 11 (I): -1.837 -0.026 -0.364 0.099 ----- -0.077 RESID 12 (I): -0.776 -0.027 -0.730 0.202 ----- 0.103 RESID 13 (A): -1.390 -0.186 -1.144 0.495 0.502 -0.018 RESID 14 (V): -2.334 -0.188 -0.928 0.533 ----- 0.097 RESID 15 (I): -0.690 -0.078 -0.649 0.577 ----- 0.133 RESID 16 (V): -1.393 -0.076 0.034 0.437 ----- 0.644 RESID 17 (V): 0.922 -0.038 -0.307 0.737 ----- 0.617 RESID 18 (L): 0.809 0.096 -0.975 0.047 ----- 0.428 RESID 19 (L): -0.649 0.078 -0.164 -0.027 ----- 0.215 RESID 20 (F): -0.108 -0.483 1.366 0.390 ----- 0.244 RESID 21 (G): 1.800 ----- ----- 1.692 ----- 0.265 RESID 22 (P): ----- -0.034 -0.892 0.419 ----- ----- RESID 23 (K): -0.805 0.139 0.078 -0.248 ----- 0.194 RESID 24 (K): 0.942 0.201 -1.068 -1.664 ----- 0.460 RESID 25 (L): -0.805 0.079 -0.690 -0.599 ----- 0.136 RESID 26 (G): -1.178 ----- -0.825 -0.676 ----- 0.270 RESID 27 (S): -1.524 0.243 -0.904 -2.351 ----- 0.423 RESID 28 (I): -0.645 0.370 -0.907 -1.790 ----- -0.608 RESID 29 (G): 0.418 ----- -1.634 -0.770 ----- -0.087 RESID 30 (S): -1.009 0.166 -0.138 -0.640 ----- -0.107 RESID 31 (D): 2.816 0.037 -1.028 -0.746 ----- 0.117 RESID 32 (L): 3.861 -0.124 -0.535 1.432 ----- 0.125 RESID 33 (G): 1.127 ----- 1.156 1.807 ----- 0.285 RESID 34 (A): -0.083 0.066 0.854 -0.247 0.912 0.562 RESID 35 (S): 1.653 0.135 -0.897 0.387 ----- 0.316 RESID 36 (I): 0.396 0.352 0.079 -0.164 ----- 0.346 RESID 37 (K): 0.429 0.063 -0.158 -0.416 ----- 0.039 RESID 38 (G): 0.769 ----- -0.548 -0.557 ----- 0.440 RESID 39 (F): 1.155 0.244 -1.177 -0.751 ----- 0.123 RESID 40 (K): 0.524 -0.023 0.601 -0.088 ----- -0.043 RESID 41 (K): 3.623 0.032 -1.416 -0.423 ----- 0.151 RESID 42 (A): 0.568 0.214 -0.382 -0.802 0.871 -0.134 RESID 43 (M): 0.594 0.069 -0.727 1.346 ----- 0.098 RESID 44 (S): -0.569 0.085 -0.216 0.936 ----- 0.010 RESID 45 (D): 1.011 -0.024 -0.766 -1.728 ----- 0.209 RESID 46 (D): 5.176 -0.194 1.791 0.588 ----- 0.221 RESID 47 (E): 2.808 -0.061 ----- -0.115 ----- -0.116 RESID 48 (P): ----- -0.469 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.942 ppm Count: 44 Average Difference: -0.347 +/- 1.933 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 52 Average Difference: -0.082 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 43 Average Difference: 0.469 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 45 Average Difference: 0.072 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 3 Average Difference: -0.762 +/- 0.226 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 44 Average Difference: -0.144 +/- 0.304 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 109.587 -0.977 RESID 3 (G): C 173.770 173.770 175.117 -1.347 RESID 3 (G): CA 45.260 45.260 44.442 0.818 RESID 3 (G): H 8.380 8.380 8.540 -0.160 RESID 4 (I): N 120.930 120.930 118.913 2.017 RESID 4 (I): HA 4.390 4.390 3.916 0.474 RESID 4 (I): C 175.060 175.060 176.367 -1.307 RESID 4 (I): CA 60.630 60.630 62.283 -1.653 RESID 4 (I): H 7.660 7.660 7.693 -0.033 RESID 5 (S): N 121.380 121.380 115.325 6.055 RESID 5 (S): HA 4.720 4.720 4.405 0.315 RESID 5 (S): C 175.650 175.650 175.878 -0.228 RESID 5 (S): CA 57.380 57.380 58.093 -0.713 RESID 5 (S): H 8.210 8.210 7.769 0.441 RESID 6 (I): N 123.490 123.490 127.926 -4.436 RESID 6 (I): HA 3.810 3.810 3.931 -0.121 RESID 6 (I): C 176.630 176.630 177.210 -0.580 RESID 6 (I): CA 64.050 64.050 64.068 -0.018 RESID 6 (I): H 9.140 9.140 8.727 0.413 RESID 7 (W): N 119.410 119.410 119.542 -0.132 RESID 7 (W): HA 4.420 4.420 4.269 0.151 RESID 7 (W): C 177.700 177.700 178.212 -0.512 RESID 7 (W): CA 59.660 59.660 61.629 -1.969 RESID 7 (W): H 7.580 7.580 8.052 -0.472 RESID 8 (Q): N 118.180 118.180 117.544 0.636 RESID 8 (Q): HA 3.760 3.760 4.136 -0.376 RESID 8 (Q): C 177.770 177.770 178.567 -0.797 RESID 8 (Q): CA 59.500 59.500 59.005 0.495 RESID 8 (Q): H 7.210 7.210 7.797 -0.587 RESID 9 (L): N 118.440 118.440 119.991 -1.551 RESID 9 (L): HA 3.940 3.940 4.076 -0.136 RESID 9 (L): C 178.140 178.140 178.931 -0.791 RESID 9 (L): CA 58.080 58.080 57.179 0.901 RESID 9 (L): H 7.740 7.740 7.406 0.334 RESID 10 (L): N 118.570 118.570 121.001 -2.431 RESID 10 (L): HA 4.000 4.000 3.822 0.178 RESID 10 (L): C 177.920 177.920 178.660 -0.740 RESID 10 (L): CA 58.220 58.220 58.243 -0.023 RESID 10 (L): H 8.240 8.240 7.867 0.373 RESID 11 (I): N 118.100 118.100 119.585 -1.485 RESID 11 (I): HA 3.720 3.720 3.606 0.114 RESID 11 (I): C 177.290 177.290 177.564 -0.274 RESID 11 (I): CA 65.440 65.440 65.129 0.311 RESID 11 (I): H 7.750 7.750 7.628 0.122 RESID 12 (I): N 119.200 119.200 119.851 -0.651 RESID 12 (I): HA 3.590 3.590 3.588 0.002 RESID 12 (I): C 176.920 176.920 177.589 -0.669 RESID 12 (I): CA 65.670 65.670 65.409 0.261 RESID 12 (I): H 7.780 7.780 7.430 0.350 RESID 13 (A): N 121.380 121.380 122.513 -1.133 RESID 13 (A): HA 3.870 3.870 4.009 -0.139 RESID 13 (A): C 178.600 178.600 179.580 -0.980 RESID 13 (A): CA 55.960 55.960 55.330 0.630 RESID 13 (A): CB 18.640 18.640 18.030 0.610 RESID 13 (A): H 8.430 8.430 8.175 0.255 RESID 14 (V): N 116.960 116.960 119.249 -2.289 RESID 14 (V): HA 3.480 3.480 3.526 -0.046 RESID 14 (V): C 177.270 177.270 177.951 -0.681 RESID 14 (V): CA 67.530 67.530 66.700 0.830 RESID 14 (V): H 8.240 8.240 7.818 0.422 RESID 15 (I): N 119.670 119.670 120.344 -0.674 RESID 15 (I): HA 3.580 3.580 3.626 -0.046 RESID 15 (I): C 177.460 177.460 177.898 -0.438 RESID 15 (I): CA 66.420 66.420 65.641 0.779 RESID 15 (I): H 8.110 8.110 7.764 0.346 RESID 16 (V): N 118.470 118.470 119.789 -1.319 RESID 16 (V): HA 3.720 3.720 3.771 -0.051 RESID 16 (V): C 178.120 178.120 178.037 0.083 RESID 16 (V): CA 67.830 67.830 67.421 0.409 RESID 16 (V): H 8.510 8.510 7.770 0.740 RESID 17 (V): N 120.380 120.380 119.340 1.040 RESID 17 (V): HA 3.570 3.570 3.593 -0.023 RESID 17 (V): C 178.080 178.080 178.349 -0.269 RESID 17 (V): CA 67.530 67.530 66.763 0.767 RESID 17 (V): H 8.380 8.380 7.469 0.911 RESID 18 (L): N 120.340 120.340 119.569 0.771 RESID 18 (L): HA 4.040 4.040 3.928 0.112 RESID 18 (L): C 177.820 177.820 178.819 -0.999 RESID 18 (L): CA 57.990 57.990 57.941 0.049 RESID 18 (L): H 8.360 8.360 7.787 0.573 RESID 19 (L): N 116.040 116.040 116.884 -0.844 RESID 19 (L): HA 4.050 4.050 3.970 0.080 RESID 19 (L): C 178.250 178.250 178.655 -0.405 RESID 19 (L): CA 57.270 57.270 57.454 -0.184 RESID 19 (L): H 8.190 8.190 8.009 0.181 RESID 20 (F): N 114.310 114.310 114.632 -0.322 RESID 20 (F): HA 4.010 4.010 4.475 -0.465 RESID 20 (F): C 177.000 177.000 175.872 1.128 RESID 20 (F): CA 59.230 59.230 58.998 0.232 RESID 20 (F): H 8.280 8.280 8.043 0.237 RESID 21 (G): N 109.420 109.420 107.517 1.903 RESID 21 (G): CA 46.430 46.430 44.726 1.704 RESID 21 (G): H 8.210 8.210 7.993 0.217 RESID 22 (P): HA 4.320 4.320 4.297 0.023 RESID 22 (P): C 177.640 177.640 178.405 -0.765 RESID 22 (P): CA 65.000 65.000 64.502 0.498 RESID 23 (K): N 118.970 118.970 121.101 -2.131 RESID 23 (K): HA 4.170 4.170 4.059 0.111 RESID 23 (K): C 178.650 178.650 178.531 0.119 RESID 23 (K): CA 59.150 59.150 59.410 -0.260 RESID 23 (K): H 8.450 8.450 8.278 0.172 RESID 24 (K): N 119.990 119.990 119.314 0.676 RESID 24 (K): HA 4.330 4.330 4.113 0.217 RESID 24 (K): C 177.950 177.950 179.047 -1.097 RESID 24 (K): CA 57.190 57.190 59.195 -2.005 RESID 24 (K): H 8.160 8.160 7.597 0.563 RESID 25 (L): N 119.390 119.390 120.373 -0.983 RESID 25 (L): HA 4.130 4.130 4.031 0.099 RESID 25 (L): C 177.980 177.980 178.241 -0.261 RESID 25 (L): CA 57.130 57.130 57.553 -0.423 RESID 25 (L): H 7.850 7.850 7.585 0.265 RESID 26 (G): N 105.890 105.890 106.812 -0.922 RESID 26 (G): C 175.110 175.110 175.598 -0.488 RESID 26 (G): CA 46.790 46.790 47.741 -0.951 RESID 26 (G): H 8.280 8.280 7.967 0.313 RESID 27 (S): N 117.000 117.000 117.669 -0.669 RESID 27 (S): HA 4.440 4.440 4.158 0.282 RESID 27 (S): C 175.750 175.750 176.763 -1.013 RESID 27 (S): CA 60.190 60.190 61.221 -1.031 RESID 27 (S): H 8.020 8.020 7.546 0.474 RESID 28 (I): N 121.650 121.650 123.330 -1.680 RESID 28 (I): HA 4.090 4.090 3.803 0.287 RESID 28 (I): C 177.040 177.040 178.243 -1.203 RESID 28 (I): CA 63.660 63.660 64.942 -1.282 RESID 28 (I): H 7.870 7.870 7.886 -0.016 RESID 29 (G): N 108.410 108.410 107.639 0.771 RESID 29 (G): C 174.580 174.580 176.078 -1.498 RESID 29 (G): CA 46.680 46.680 47.367 -0.687 RESID 29 (G): H 8.370 8.370 8.310 0.060 RESID 30 (S): N 116.090 116.090 117.682 -1.592 RESID 30 (S): HA 4.320 4.320 4.005 0.315 RESID 30 (S): C 175.830 175.830 176.672 -0.842 RESID 30 (S): CA 60.770 60.770 61.609 -0.839 RESID 30 (S): H 8.060 8.060 8.156 -0.096 RESID 31 (D): N 122.820 122.820 122.304 0.516 RESID 31 (D): HA 4.620 4.620 4.451 0.169 RESID 31 (D): C 177.690 177.690 178.843 -1.153 RESID 31 (D): CA 55.710 55.710 56.948 -1.238 RESID 31 (D): H 8.240 8.240 7.991 0.249 RESID 32 (L): N 123.090 123.090 119.521 3.569 RESID 32 (L): HA 4.190 4.190 4.322 -0.132 RESID 32 (L): C 178.580 178.580 178.829 -0.249 RESID 32 (L): CA 57.510 57.510 56.036 1.474 RESID 32 (L): H 8.390 8.390 7.963 0.427 RESID 33 (G): N 107.330 107.330 107.184 0.146 RESID 33 (G): C 175.560 175.560 174.983 0.577 RESID 33 (G): CA 47.230 47.230 47.065 0.165 RESID 33 (G): H 8.560 8.560 8.323 0.237 RESID 34 (A): N 123.920 123.920 123.277 0.643 RESID 34 (A): HA 4.210 4.210 4.148 0.062 RESID 34 (A): C 180.040 180.040 179.679 0.361 RESID 34 (A): CA 54.700 54.700 54.903 -0.203 RESID 34 (A): CB 19.290 19.290 18.425 0.865 RESID 34 (A): H 8.090 8.090 7.598 0.492 RESID 35 (S): N 116.060 116.060 115.550 0.510 RESID 35 (S): HA 4.400 4.400 4.254 0.146 RESID 35 (S): C 175.630 175.630 176.769 -1.139 RESID 35 (S): CA 61.660 61.660 61.286 0.374 RESID 35 (S): H 8.040 8.040 7.512 0.528 RESID 36 (I): N 122.330 122.330 122.963 -0.633 RESID 36 (I): HA 3.880 3.880 3.519 0.361 RESID 36 (I): C 177.330 177.330 177.247 0.083 RESID 36 (I): CA 64.520 64.520 65.532 -1.012 RESID 36 (I): H 8.280 8.280 7.550 0.730 RESID 37 (K): N 121.050 121.050 120.620 0.430 RESID 37 (K): HA 4.040 4.040 3.977 0.063 RESID 37 (K): C 178.950 178.950 179.123 -0.173 RESID 37 (K): CA 59.730 59.730 60.255 -0.525 RESID 37 (K): H 8.130 8.130 8.444 -0.314 RESID 38 (G): N 107.750 107.750 107.021 0.729 RESID 38 (G): C 175.870 175.870 176.357 -0.487 RESID 38 (G): CA 46.630 46.630 47.164 -0.534 RESID 38 (G): H 8.210 8.210 7.783 0.427 RESID 39 (F): N 123.190 123.190 122.123 1.067 RESID 39 (F): HA 4.420 4.420 4.222 0.198 RESID 39 (F): C 176.510 176.510 177.541 -1.031 RESID 39 (F): CA 60.330 60.330 61.109 -0.779 RESID 39 (F): H 8.130 8.130 8.044 0.086 RESID 40 (K): N 119.830 119.830 119.743 0.087 RESID 40 (K): HA 3.960 3.960 3.917 0.043 RESID 40 (K): C 178.330 178.330 178.699 -0.369 RESID 40 (K): CA 59.210 59.210 59.901 -0.691 RESID 40 (K): H 8.260 8.260 8.698 -0.438 RESID 41 (K): N 121.010 121.010 118.913 2.097 RESID 41 (K): HA 4.140 4.140 4.006 0.134 RESID 41 (K): C 177.790 177.790 179.470 -1.680 RESID 41 (K): CA 58.380 58.380 59.321 -0.941 RESID 41 (K): H 8.040 8.040 7.931 0.109 RESID 42 (A): N 122.920 122.920 122.507 0.413 RESID 42 (A): HA 4.250 4.250 4.031 0.219 RESID 42 (A): C 178.430 178.430 179.488 -1.058 RESID 42 (A): CA 53.900 53.900 54.831 -0.931 RESID 42 (A): CB 19.490 19.490 18.587 0.903 RESID 42 (A): H 7.950 7.950 8.254 -0.304 RESID 43 (M): N 116.170 116.170 114.226 1.944 RESID 43 (M): HA 4.450 4.450 4.266 0.184 RESID 43 (M): C 176.270 176.270 175.308 0.962 RESID 43 (M): CA 55.630 55.630 55.980 -0.350 RESID 43 (M): H 7.790 7.790 8.134 -0.344 RESID 44 (S): N 115.560 115.560 114.933 0.627 RESID 44 (S): HA 4.490 4.490 4.107 0.383 RESID 44 (S): C 173.990 173.990 174.591 -0.601 RESID 44 (S): CA 58.750 58.750 59.288 -0.537 RESID 44 (S): H 7.850 7.850 7.673 0.177 RESID 45 (D): N 123.440 123.440 122.741 0.699 RESID 45 (D): HA 4.510 4.510 4.349 0.161 RESID 45 (D): C 175.930 175.930 176.613 -0.683 RESID 45 (D): CA 54.600 54.600 55.925 -1.325 RESID 45 (D): H 8.330 8.330 8.326 0.004 RESID 46 (D): N 121.600 121.600 120.501 1.099 RESID 46 (D): HA 4.610 4.610 4.819 -0.209 RESID 46 (D): C 176.040 176.040 175.136 0.904 RESID 46 (D): CA 54.410 54.410 53.749 0.660 RESID 46 (D): H 8.260 8.260 8.178 0.082 RESID 47 (E): N 123.340 123.340 121.008 2.332 RESID 47 (E): HA 4.550 4.550 4.609 -0.059 RESID 47 (E): CA 54.680 54.680 54.613 0.067 RESID 47 (E): H 8.190 8.190 8.373 -0.183 RESID 48 (P): HA 4.240 4.240 4.363 -0.123 N HA C CA CB H RESID 4 (I): 2.017 0.474 -1.307 -1.653 ----- -0.033 RESID 5 (S): 6.055 0.315 -0.228 -0.713 ----- 0.441 RESID 6 (I): -4.436 -0.121 -0.580 -0.018 ----- 0.413 RESID 7 (W): -0.132 0.151 -0.512 -1.969 ----- -0.472 RESID 8 (Q): 0.636 -0.376 -0.797 0.495 ----- -0.587 RESID 9 (L): -1.551 -0.136 -0.791 0.901 ----- 0.334 RESID 10 (L): -2.431 0.178 -0.740 -0.023 ----- 0.373 RESID 11 (I): -1.485 0.114 -0.274 0.311 ----- 0.122 RESID 12 (I): -0.651 0.002 -0.669 0.261 ----- 0.350 RESID 13 (A): -1.133 -0.139 -0.980 0.630 0.610 0.255 RESID 14 (V): -2.289 -0.046 -0.681 0.830 ----- 0.422 RESID 15 (I): -0.674 -0.046 -0.438 0.779 ----- 0.346 RESID 16 (V): -1.319 -0.051 0.083 0.409 ----- 0.740 RESID 17 (V): 1.040 -0.023 -0.269 0.767 ----- 0.911 RESID 18 (L): 0.771 0.112 -0.999 0.049 ----- 0.573 RESID 19 (L): -0.844 0.080 -0.405 -0.184 ----- 0.181 RESID 20 (F): -0.322 -0.465 1.128 0.232 ----- 0.237 RESID 21 (G): 1.903 ----- ----- 1.704 ----- 0.217 RESID 22 (P): ----- 0.023 -0.765 0.498 ----- ----- RESID 23 (K): -2.131 0.111 0.119 -0.260 ----- 0.172 RESID 24 (K): 0.676 0.217 -1.097 -2.005 ----- 0.563 RESID 25 (L): -0.983 0.099 -0.261 -0.423 ----- 0.265 RESID 26 (G): -0.922 ----- -0.488 -0.951 ----- 0.313 RESID 27 (S): -0.669 0.282 -1.013 -1.031 ----- 0.474 RESID 28 (I): -1.680 0.287 -1.203 -1.282 ----- -0.016 RESID 29 (G): 0.771 ----- -1.498 -0.687 ----- 0.060 RESID 30 (S): -1.592 0.315 -0.842 -0.839 ----- -0.096 RESID 31 (D): 0.516 0.169 -1.153 -1.238 ----- 0.249 RESID 32 (L): 3.569 -0.132 -0.249 1.474 ----- 0.427 RESID 33 (G): 0.146 ----- 0.577 0.165 ----- 0.237 RESID 34 (A): 0.643 0.062 0.361 -0.203 0.865 0.492 RESID 35 (S): 0.510 0.146 -1.139 0.374 ----- 0.528 RESID 36 (I): -0.633 0.361 0.083 -1.012 ----- 0.730 RESID 37 (K): 0.430 0.063 -0.173 -0.525 ----- -0.314 RESID 38 (G): 0.729 ----- -0.487 -0.534 ----- 0.427 RESID 39 (F): 1.067 0.198 -1.031 -0.779 ----- 0.086 RESID 40 (K): 0.087 0.043 -0.369 -0.691 ----- -0.438 RESID 41 (K): 2.097 0.134 -1.680 -0.941 ----- 0.109 RESID 42 (A): 0.413 0.219 -1.058 -0.931 0.903 -0.304 RESID 43 (M): 1.944 0.184 0.962 -0.350 ----- -0.344 RESID 44 (S): 0.627 0.383 -0.601 -0.537 ----- 0.177 RESID 45 (D): 0.699 0.161 -0.683 -1.325 ----- 0.004 RESID 46 (D): 1.099 -0.209 0.904 0.660 ----- 0.082 RESID 47 (E): 2.332 -0.059 ----- 0.067 ----- -0.183 RESID 48 (P): ----- -0.123 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.736 ppm Count: 44 Average Difference: -0.089 +/- 1.754 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 52 Average Difference: -0.124 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.826 ppm Count: 43 Average Difference: 0.525 +/- 0.644 ppm DATA CS_STAT_INFO CA RMS: 0.878 ppm Count: 45 Average Difference: 0.215 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 3 Average Difference: -0.793 +/- 0.159 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 44 Average Difference: -0.190 +/- 0.336 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 109.413 -0.803 RESID 3 (G): C 173.770 173.770 174.959 -1.189 RESID 3 (G): CA 45.260 45.260 45.162 0.098 RESID 3 (G): H 8.380 8.380 8.214 0.166 RESID 4 (I): N 120.930 120.930 121.084 -0.154 RESID 4 (I): HA 4.390 4.390 4.184 0.206 RESID 4 (I): C 175.060 175.060 175.383 -0.323 RESID 4 (I): CA 60.630 60.630 60.346 0.284 RESID 4 (I): H 7.660 7.660 7.517 0.143 RESID 5 (S): N 121.380 121.380 121.734 -0.354 RESID 5 (S): HA 4.720 4.720 4.434 0.286 RESID 5 (S): C 175.650 175.650 175.886 -0.236 RESID 5 (S): CA 57.380 57.380 58.027 -0.647 RESID 5 (S): H 8.210 8.210 8.620 -0.410 RESID 6 (I): N 123.490 123.490 127.635 -4.145 RESID 6 (I): HA 3.810 3.810 3.895 -0.085 RESID 6 (I): C 176.630 176.630 177.112 -0.482 RESID 6 (I): CA 64.050 64.050 63.561 0.489 RESID 6 (I): H 9.140 9.140 8.661 0.479 RESID 7 (W): N 119.410 119.410 119.743 -0.333 RESID 7 (W): HA 4.420 4.420 4.208 0.212 RESID 7 (W): C 177.700 177.700 177.796 -0.096 RESID 7 (W): CA 59.660 59.660 60.475 -0.815 RESID 7 (W): H 7.580 7.580 7.937 -0.357 RESID 8 (Q): N 118.180 118.180 118.579 -0.399 RESID 8 (Q): HA 3.760 3.760 4.096 -0.336 RESID 8 (Q): C 177.770 177.770 178.228 -0.458 RESID 8 (Q): CA 59.500 59.500 58.951 0.549 RESID 8 (Q): H 7.210 7.210 7.991 -0.781 RESID 9 (L): N 118.440 118.440 119.998 -1.558 RESID 9 (L): HA 3.940 3.940 4.042 -0.102 RESID 9 (L): C 178.140 178.140 178.962 -0.822 RESID 9 (L): CA 58.080 58.080 57.479 0.601 RESID 9 (L): H 7.740 7.740 7.935 -0.195 RESID 10 (L): N 118.570 118.570 120.313 -1.743 RESID 10 (L): HA 4.000 4.000 3.882 0.118 RESID 10 (L): C 177.920 177.920 179.201 -1.281 RESID 10 (L): CA 58.220 58.220 58.466 -0.246 RESID 10 (L): H 8.240 8.240 7.434 0.806 RESID 11 (I): N 118.100 118.100 119.873 -1.773 RESID 11 (I): HA 3.720 3.720 3.749 -0.029 RESID 11 (I): C 177.290 177.290 177.653 -0.363 RESID 11 (I): CA 65.440 65.440 65.310 0.130 RESID 11 (I): H 7.750 7.750 7.832 -0.082 RESID 12 (I): N 119.200 119.200 119.991 -0.791 RESID 12 (I): HA 3.590 3.590 3.614 -0.024 RESID 12 (I): C 176.920 176.920 177.640 -0.720 RESID 12 (I): CA 65.670 65.670 65.476 0.194 RESID 12 (I): H 7.780 7.780 7.696 0.084 RESID 13 (A): N 121.380 121.380 122.696 -1.316 RESID 13 (A): HA 3.870 3.870 4.054 -0.184 RESID 13 (A): C 178.600 178.600 179.754 -1.154 RESID 13 (A): CA 55.960 55.960 55.469 0.491 RESID 13 (A): CB 18.640 18.640 18.106 0.534 RESID 13 (A): H 8.430 8.430 8.486 -0.056 RESID 14 (V): N 116.960 116.960 119.273 -2.313 RESID 14 (V): HA 3.480 3.480 3.678 -0.198 RESID 14 (V): C 177.270 177.270 178.166 -0.896 RESID 14 (V): CA 67.530 67.530 66.953 0.577 RESID 14 (V): H 8.240 8.240 7.994 0.246 RESID 15 (I): N 119.670 119.670 120.395 -0.725 RESID 15 (I): HA 3.580 3.580 3.655 -0.075 RESID 15 (I): C 177.460 177.460 178.112 -0.652 RESID 15 (I): CA 66.420 66.420 65.841 0.579 RESID 15 (I): H 8.110 8.110 7.861 0.249 RESID 16 (V): N 118.470 118.470 120.006 -1.536 RESID 16 (V): HA 3.720 3.720 3.814 -0.094 RESID 16 (V): C 178.120 178.120 178.193 -0.073 RESID 16 (V): CA 67.830 67.830 67.318 0.512 RESID 16 (V): H 8.510 8.510 7.919 0.591 RESID 17 (V): N 120.380 120.380 119.644 0.736 RESID 17 (V): HA 3.570 3.570 3.720 -0.150 RESID 17 (V): C 178.080 178.080 178.317 -0.237 RESID 17 (V): CA 67.530 67.530 66.865 0.665 RESID 17 (V): H 8.380 8.380 7.771 0.609 RESID 18 (L): N 120.340 120.340 119.315 1.025 RESID 18 (L): HA 4.040 4.040 3.942 0.098 RESID 18 (L): C 177.820 177.820 178.772 -0.952 RESID 18 (L): CA 57.990 57.990 58.011 -0.021 RESID 18 (L): H 8.360 8.360 7.980 0.380 RESID 19 (L): N 116.040 116.040 117.152 -1.112 RESID 19 (L): HA 4.050 4.050 3.941 0.109 RESID 19 (L): C 178.250 178.250 178.840 -0.590 RESID 19 (L): CA 57.270 57.270 57.463 -0.193 RESID 19 (L): H 8.190 8.190 7.926 0.264 RESID 20 (F): N 114.310 114.310 116.185 -1.875 RESID 20 (F): HA 4.010 4.010 4.551 -0.541 RESID 20 (F): C 177.000 177.000 176.056 0.944 RESID 20 (F): CA 59.230 59.230 59.084 0.146 RESID 20 (F): H 8.280 8.280 8.081 0.200 RESID 21 (G): N 109.420 109.420 107.657 1.763 RESID 21 (G): CA 46.430 46.430 44.751 1.679 RESID 21 (G): H 8.210 8.210 8.037 0.173 RESID 22 (P): HA 4.320 4.320 4.386 -0.066 RESID 22 (P): C 177.640 177.640 178.426 -0.786 RESID 22 (P): CA 65.000 65.000 64.554 0.446 RESID 23 (K): N 118.970 118.970 120.183 -1.213 RESID 23 (K): HA 4.170 4.170 4.121 0.049 RESID 23 (K): C 178.650 178.650 178.739 -0.089 RESID 23 (K): CA 59.150 59.150 58.988 0.162 RESID 23 (K): H 8.450 8.450 8.326 0.124 RESID 24 (K): N 119.990 119.990 119.695 0.295 RESID 24 (K): HA 4.330 4.330 4.158 0.172 RESID 24 (K): C 177.950 177.950 179.042 -1.092 RESID 24 (K): CA 57.190 57.190 58.767 -1.577 RESID 24 (K): H 8.160 8.160 7.569 0.591 RESID 25 (L): N 119.390 119.390 120.173 -0.783 RESID 25 (L): HA 4.130 4.130 4.040 0.090 RESID 25 (L): C 177.980 177.980 178.716 -0.736 RESID 25 (L): CA 57.130 57.130 57.771 -0.641 RESID 25 (L): H 7.850 7.850 7.728 0.122 RESID 26 (G): N 105.890 105.890 106.713 -0.823 RESID 26 (G): C 175.110 175.110 175.755 -0.645 RESID 26 (G): CA 46.790 46.790 47.554 -0.764 RESID 26 (G): H 8.280 8.280 8.097 0.183 RESID 27 (S): N 117.000 117.000 118.292 -1.292 RESID 27 (S): HA 4.440 4.440 4.346 0.094 RESID 27 (S): C 175.750 175.750 176.952 -1.202 RESID 27 (S): CA 60.190 60.190 61.301 -1.111 RESID 27 (S): H 8.020 8.020 7.714 0.306 RESID 28 (I): N 121.650 121.650 123.106 -1.456 RESID 28 (I): HA 4.090 4.090 3.724 0.366 RESID 28 (I): C 177.040 177.040 178.224 -1.184 RESID 28 (I): CA 63.660 63.660 65.382 -1.722 RESID 28 (I): H 7.870 7.870 8.608 -0.738 RESID 29 (G): N 108.410 108.410 107.475 0.935 RESID 29 (G): C 174.580 174.580 175.983 -1.403 RESID 29 (G): CA 46.680 46.680 47.442 -0.762 RESID 29 (G): H 8.370 8.370 8.408 -0.038 RESID 30 (S): N 116.090 116.090 116.379 -0.289 RESID 30 (S): HA 4.320 4.320 4.092 0.228 RESID 30 (S): C 175.830 175.830 176.031 -0.201 RESID 30 (S): CA 60.770 60.770 61.580 -0.810 RESID 30 (S): H 8.060 8.060 8.097 -0.037 RESID 31 (D): N 122.820 122.820 121.152 1.668 RESID 31 (D): HA 4.620 4.620 4.515 0.105 RESID 31 (D): C 177.690 177.690 178.837 -1.147 RESID 31 (D): CA 55.710 55.710 56.610 -0.900 RESID 31 (D): H 8.240 8.240 8.111 0.129 RESID 32 (L): N 123.090 123.090 118.954 4.136 RESID 32 (L): HA 4.190 4.190 4.270 -0.080 RESID 32 (L): C 178.580 178.580 178.842 -0.262 RESID 32 (L): CA 57.510 57.510 56.135 1.375 RESID 32 (L): H 8.390 8.390 8.261 0.129 RESID 33 (G): N 107.330 107.330 105.852 1.478 RESID 33 (G): C 175.560 175.560 174.308 1.252 RESID 33 (G): CA 47.230 47.230 45.206 2.024 RESID 33 (G): H 8.560 8.560 8.440 0.120 RESID 34 (A): N 123.920 123.920 124.077 -0.157 RESID 34 (A): HA 4.210 4.210 4.178 0.032 RESID 34 (A): C 180.040 180.040 179.306 0.734 RESID 34 (A): CA 54.700 54.700 54.865 -0.165 RESID 34 (A): CB 19.290 19.290 18.521 0.769 RESID 34 (A): H 8.090 8.090 7.509 0.581 RESID 35 (S): N 116.060 116.060 115.188 0.872 RESID 35 (S): HA 4.400 4.400 4.204 0.196 RESID 35 (S): C 175.630 175.630 176.665 -1.035 RESID 35 (S): CA 61.660 61.660 61.640 0.020 RESID 35 (S): H 8.040 8.040 7.879 0.161 RESID 36 (I): N 122.330 122.330 122.087 0.243 RESID 36 (I): HA 3.880 3.880 3.587 0.293 RESID 36 (I): C 177.330 177.330 177.278 0.052 RESID 36 (I): CA 64.520 64.520 64.778 -0.258 RESID 36 (I): H 8.280 8.280 7.982 0.298 RESID 37 (K): N 121.050 121.050 120.600 0.450 RESID 37 (K): HA 4.040 4.040 3.983 0.057 RESID 37 (K): C 178.950 178.950 179.134 -0.184 RESID 37 (K): CA 59.730 59.730 60.122 -0.392 RESID 37 (K): H 8.130 8.130 8.103 0.027 RESID 38 (G): N 107.750 107.750 107.068 0.682 RESID 38 (G): C 175.870 175.870 176.413 -0.543 RESID 38 (G): CA 46.630 46.630 47.209 -0.579 RESID 38 (G): H 8.210 8.210 7.915 0.295 RESID 39 (F): N 123.190 123.190 122.632 0.558 RESID 39 (F): HA 4.420 4.420 4.283 0.137 RESID 39 (F): C 176.510 176.510 177.901 -1.391 RESID 39 (F): CA 60.330 60.330 60.577 -0.247 RESID 39 (F): H 8.130 8.130 8.056 0.074 RESID 40 (K): N 119.830 119.830 120.201 -0.371 RESID 40 (K): HA 3.960 3.960 4.053 -0.093 RESID 40 (K): C 178.330 178.330 178.490 -0.160 RESID 40 (K): CA 59.210 59.210 59.368 -0.158 RESID 40 (K): H 8.260 8.260 8.244 0.016 RESID 41 (K): N 121.010 121.010 118.721 2.289 RESID 41 (K): HA 4.140 4.140 4.123 0.017 RESID 41 (K): C 177.790 177.790 178.891 -1.101 RESID 41 (K): CA 58.380 58.380 58.381 -0.001 RESID 41 (K): H 8.040 8.040 7.895 0.145 RESID 42 (A): N 122.920 122.920 122.233 0.687 RESID 42 (A): HA 4.250 4.250 4.058 0.192 RESID 42 (A): C 178.430 178.430 179.047 -0.617 RESID 42 (A): CA 53.900 53.900 54.646 -0.746 RESID 42 (A): CB 19.490 19.490 18.619 0.871 RESID 42 (A): H 7.950 7.950 8.229 -0.279 RESID 43 (M): N 116.170 116.170 115.453 0.717 RESID 43 (M): HA 4.450 4.450 4.426 0.024 RESID 43 (M): C 176.270 176.270 175.470 0.800 RESID 43 (M): CA 55.630 55.630 55.428 0.202 RESID 43 (M): H 7.790 7.790 7.747 0.043 RESID 44 (S): N 115.560 115.560 114.689 0.871 RESID 44 (S): HA 4.490 4.490 4.539 -0.049 RESID 44 (S): C 173.990 173.990 173.630 0.360 RESID 44 (S): CA 58.750 58.750 56.326 2.424 RESID 44 (S): H 7.850 7.850 7.694 0.156 RESID 45 (D): N 123.440 123.440 124.365 -0.925 RESID 45 (D): HA 4.510 4.510 4.523 -0.013 RESID 45 (D): C 175.930 175.930 176.233 -0.303 RESID 45 (D): CA 54.600 54.600 55.176 -0.576 RESID 45 (D): H 8.330 8.330 8.586 -0.256 RESID 46 (D): N 121.600 121.600 117.629 3.971 RESID 46 (D): HA 4.610 4.610 4.690 -0.080 RESID 46 (D): C 176.040 176.040 174.344 1.696 RESID 46 (D): CA 54.410 54.410 53.260 1.150 RESID 46 (D): H 8.260 8.260 8.089 0.171 RESID 47 (E): N 123.340 123.340 119.183 4.157 RESID 47 (E): HA 4.550 4.550 4.547 0.003 RESID 47 (E): CA 54.680 54.680 54.940 -0.260 RESID 47 (E): H 8.190 8.190 8.382 -0.192 RESID 48 (P): HA 4.240 4.240 4.319 -0.079 N HA C CA CB H RESID 4 (I): -0.154 0.206 -0.323 0.284 ----- 0.143 RESID 5 (S): -0.354 0.286 -0.236 -0.647 ----- -0.410 RESID 6 (I): -4.145 -0.085 -0.482 0.489 ----- 0.479 RESID 7 (W): -0.333 0.212 -0.096 -0.815 ----- -0.357 RESID 8 (Q): -0.399 -0.336 -0.458 0.549 ----- -0.781 RESID 9 (L): -1.558 -0.102 -0.822 0.601 ----- -0.195 RESID 10 (L): -1.743 0.118 -1.281 -0.246 ----- 0.806 RESID 11 (I): -1.773 -0.029 -0.363 0.130 ----- -0.082 RESID 12 (I): -0.791 -0.024 -0.720 0.194 ----- 0.084 RESID 13 (A): -1.316 -0.184 -1.154 0.491 0.534 -0.056 RESID 14 (V): -2.313 -0.198 -0.896 0.577 ----- 0.246 RESID 15 (I): -0.725 -0.075 -0.652 0.579 ----- 0.249 RESID 16 (V): -1.536 -0.094 -0.073 0.512 ----- 0.591 RESID 17 (V): 0.736 -0.150 -0.237 0.665 ----- 0.609 RESID 18 (L): 1.025 0.098 -0.952 -0.021 ----- 0.380 RESID 19 (L): -1.112 0.109 -0.590 -0.193 ----- 0.264 RESID 20 (F): -1.875 -0.541 0.944 0.146 ----- 0.200 RESID 21 (G): 1.763 ----- ----- 1.679 ----- 0.173 RESID 22 (P): ----- -0.066 -0.786 0.446 ----- ----- RESID 23 (K): -1.213 0.049 -0.089 0.162 ----- 0.124 RESID 24 (K): 0.295 0.172 -1.092 -1.577 ----- 0.591 RESID 25 (L): -0.783 0.090 -0.736 -0.641 ----- 0.122 RESID 26 (G): -0.823 ----- -0.645 -0.764 ----- 0.183 RESID 27 (S): -1.292 0.094 -1.202 -1.111 ----- 0.306 RESID 28 (I): -1.456 0.366 -1.184 -1.722 ----- -0.738 RESID 29 (G): 0.935 ----- -1.403 -0.762 ----- -0.038 RESID 30 (S): -0.289 0.228 -0.201 -0.810 ----- -0.037 RESID 31 (D): 1.668 0.105 -1.147 -0.900 ----- 0.129 RESID 32 (L): 4.136 -0.080 -0.262 1.375 ----- 0.129 RESID 33 (G): 1.478 ----- 1.252 2.024 ----- 0.120 RESID 34 (A): -0.157 0.032 0.734 -0.165 0.769 0.581 RESID 35 (S): 0.872 0.196 -1.035 0.020 ----- 0.161 RESID 36 (I): 0.243 0.293 0.052 -0.258 ----- 0.298 RESID 37 (K): 0.450 0.057 -0.184 -0.392 ----- 0.027 RESID 38 (G): 0.682 ----- -0.543 -0.579 ----- 0.295 RESID 39 (F): 0.558 0.137 -1.391 -0.247 ----- 0.074 RESID 40 (K): -0.371 -0.093 -0.160 -0.158 ----- 0.016 RESID 41 (K): 2.289 0.017 -1.101 -0.001 ----- 0.145 RESID 42 (A): 0.687 0.192 -0.617 -0.746 0.871 -0.279 RESID 43 (M): 0.717 0.024 0.800 0.202 ----- 0.043 RESID 44 (S): 0.871 -0.049 0.360 2.424 ----- 0.156 RESID 45 (D): -0.925 -0.013 -0.303 -0.576 ----- -0.256 RESID 46 (D): 3.971 -0.080 1.696 1.150 ----- 0.171 RESID 47 (E): 4.157 0.003 ----- -0.260 ----- -0.192 RESID 48 (P): ----- -0.079 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.647 ppm Count: 44 Average Difference: 0.016 +/- 1.666 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 52 Average Difference: -0.072 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.829 ppm Count: 43 Average Difference: 0.436 +/- 0.714 ppm DATA CS_STAT_INFO CA RMS: 0.836 ppm Count: 45 Average Difference: -0.027 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 3 Average Difference: -0.725 +/- 0.173 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 44 Average Difference: -0.105 +/- 0.321 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 107.845 0.765 RESID 3 (G): C 173.770 173.770 175.001 -1.231 RESID 3 (G): CA 45.260 45.260 45.390 -0.130 RESID 3 (G): H 8.380 8.380 8.491 -0.111 RESID 4 (I): N 120.930 120.930 119.763 1.167 RESID 4 (I): HA 4.390 4.390 3.867 0.523 RESID 4 (I): C 175.060 175.060 176.548 -1.488 RESID 4 (I): CA 60.630 60.630 62.977 -2.346 RESID 4 (I): H 7.660 7.660 7.962 -0.302 RESID 5 (S): N 121.380 121.380 114.871 6.509 RESID 5 (S): HA 4.720 4.720 4.471 0.249 RESID 5 (S): C 175.650 175.650 175.781 -0.131 RESID 5 (S): CA 57.380 57.380 57.801 -0.421 RESID 5 (S): H 8.210 8.210 7.882 0.328 RESID 6 (I): N 123.490 123.490 121.800 1.690 RESID 6 (I): HA 3.810 3.810 3.897 -0.087 RESID 6 (I): C 176.630 176.630 176.985 -0.355 RESID 6 (I): CA 64.050 64.050 63.483 0.567 RESID 6 (I): H 9.140 9.140 8.764 0.376 RESID 7 (W): N 119.410 119.410 120.633 -1.223 RESID 7 (W): HA 4.420 4.420 4.209 0.211 RESID 7 (W): C 177.700 177.700 177.887 -0.187 RESID 7 (W): CA 59.660 59.660 60.684 -1.024 RESID 7 (W): H 7.580 7.580 7.722 -0.142 RESID 8 (Q): N 118.180 118.180 118.623 -0.443 RESID 8 (Q): HA 3.760 3.760 4.123 -0.363 RESID 8 (Q): C 177.770 177.770 178.290 -0.520 RESID 8 (Q): CA 59.500 59.500 58.895 0.605 RESID 8 (Q): H 7.210 7.210 7.837 -0.627 RESID 9 (L): N 118.440 118.440 119.865 -1.425 RESID 9 (L): HA 3.940 3.940 4.045 -0.105 RESID 9 (L): C 178.140 178.140 178.861 -0.721 RESID 9 (L): CA 58.080 58.080 57.512 0.568 RESID 9 (L): H 7.740 7.740 7.969 -0.229 RESID 10 (L): N 118.570 118.570 120.358 -1.788 RESID 10 (L): HA 4.000 4.000 3.884 0.116 RESID 10 (L): C 177.920 177.920 179.223 -1.303 RESID 10 (L): CA 58.220 58.220 58.427 -0.207 RESID 10 (L): H 8.240 8.240 7.434 0.806 RESID 11 (I): N 118.100 118.100 119.823 -1.723 RESID 11 (I): HA 3.720 3.720 3.762 -0.042 RESID 11 (I): C 177.290 177.290 177.655 -0.365 RESID 11 (I): CA 65.440 65.440 65.196 0.244 RESID 11 (I): H 7.750 7.750 7.809 -0.059 RESID 12 (I): N 119.200 119.200 119.930 -0.730 RESID 12 (I): HA 3.590 3.590 3.613 -0.023 RESID 12 (I): C 176.920 176.920 177.631 -0.711 RESID 12 (I): CA 65.670 65.670 65.400 0.270 RESID 12 (I): H 7.780 7.780 7.662 0.118 RESID 13 (A): N 121.380 121.380 122.532 -1.152 RESID 13 (A): HA 3.870 3.870 4.043 -0.173 RESID 13 (A): C 178.600 178.600 179.596 -0.996 RESID 13 (A): CA 55.960 55.960 55.405 0.555 RESID 13 (A): CB 18.640 18.640 18.094 0.546 RESID 13 (A): H 8.430 8.430 8.364 0.066 RESID 14 (V): N 116.960 116.960 119.544 -2.584 RESID 14 (V): HA 3.480 3.480 3.667 -0.187 RESID 14 (V): C 177.270 177.270 177.918 -0.648 RESID 14 (V): CA 67.530 67.530 66.468 1.062 RESID 14 (V): H 8.240 8.240 7.685 0.555 RESID 15 (I): N 119.670 119.670 120.134 -0.464 RESID 15 (I): HA 3.580 3.580 3.637 -0.057 RESID 15 (I): C 177.460 177.460 177.886 -0.426 RESID 15 (I): CA 66.420 66.420 65.687 0.733 RESID 15 (I): H 8.110 8.110 7.557 0.553 RESID 16 (V): N 118.470 118.470 119.812 -1.342 RESID 16 (V): HA 3.720 3.720 3.781 -0.061 RESID 16 (V): C 178.120 178.120 178.059 0.061 RESID 16 (V): CA 67.830 67.830 67.343 0.487 RESID 16 (V): H 8.510 8.510 7.637 0.873 RESID 17 (V): N 120.380 120.380 119.401 0.979 RESID 17 (V): HA 3.570 3.570 3.594 -0.024 RESID 17 (V): C 178.080 178.080 178.349 -0.269 RESID 17 (V): CA 67.530 67.530 66.805 0.725 RESID 17 (V): H 8.380 8.380 7.539 0.841 RESID 18 (L): N 120.340 120.340 119.518 0.822 RESID 18 (L): HA 4.040 4.040 3.943 0.097 RESID 18 (L): C 177.820 177.820 178.738 -0.918 RESID 18 (L): CA 57.990 57.990 57.973 0.017 RESID 18 (L): H 8.360 8.360 7.816 0.544 RESID 19 (L): N 116.040 116.040 117.137 -1.097 RESID 19 (L): HA 4.050 4.050 3.972 0.078 RESID 19 (L): C 178.250 178.250 178.958 -0.708 RESID 19 (L): CA 57.270 57.270 57.497 -0.227 RESID 19 (L): H 8.190 8.190 8.007 0.183 RESID 20 (F): N 114.310 114.310 116.285 -1.975 RESID 20 (F): HA 4.010 4.010 4.515 -0.505 RESID 20 (F): C 177.000 177.000 176.080 0.920 RESID 20 (F): CA 59.230 59.230 59.170 0.060 RESID 20 (F): H 8.280 8.280 8.238 0.042 RESID 21 (G): N 109.420 109.420 107.486 1.934 RESID 21 (G): CA 46.430 46.430 44.698 1.732 RESID 21 (G): H 8.210 8.210 7.895 0.315 RESID 22 (P): HA 4.320 4.320 4.298 0.022 RESID 22 (P): C 177.640 177.640 178.452 -0.812 RESID 22 (P): CA 65.000 65.000 64.539 0.461 RESID 23 (K): N 118.970 118.970 120.810 -1.840 RESID 23 (K): HA 4.170 4.170 4.055 0.115 RESID 23 (K): C 178.650 178.650 178.369 0.281 RESID 23 (K): CA 59.150 59.150 59.428 -0.278 RESID 23 (K): H 8.450 8.450 8.136 0.314 RESID 24 (K): N 119.990 119.990 120.048 -0.058 RESID 24 (K): HA 4.330 4.330 4.116 0.214 RESID 24 (K): C 177.950 177.950 179.094 -1.144 RESID 24 (K): CA 57.190 57.190 59.184 -1.994 RESID 24 (K): H 8.160 8.160 7.779 0.381 RESID 25 (L): N 119.390 119.390 119.623 -0.233 RESID 25 (L): HA 4.130 4.130 4.094 0.036 RESID 25 (L): C 177.980 177.980 178.449 -0.469 RESID 25 (L): CA 57.130 57.130 57.453 -0.323 RESID 25 (L): H 7.850 7.850 7.646 0.204 RESID 26 (G): N 105.890 105.890 107.049 -1.159 RESID 26 (G): C 175.110 175.110 175.944 -0.834 RESID 26 (G): CA 46.790 46.790 47.639 -0.849 RESID 26 (G): H 8.280 8.280 8.043 0.237 RESID 27 (S): N 117.000 117.000 118.021 -1.021 RESID 27 (S): HA 4.440 4.440 4.234 0.206 RESID 27 (S): C 175.750 175.750 176.685 -0.935 RESID 27 (S): CA 60.190 60.190 61.238 -1.048 RESID 27 (S): H 8.020 8.020 7.645 0.375 RESID 28 (I): N 121.650 121.650 123.334 -1.684 RESID 28 (I): HA 4.090 4.090 3.801 0.289 RESID 28 (I): C 177.040 177.040 178.196 -1.156 RESID 28 (I): CA 63.660 63.660 65.260 -1.600 RESID 28 (I): H 7.870 7.870 8.025 -0.155 RESID 29 (G): N 108.410 108.410 107.648 0.762 RESID 29 (G): C 174.580 174.580 176.270 -1.690 RESID 29 (G): CA 46.680 46.680 47.291 -0.611 RESID 29 (G): H 8.370 8.370 8.346 0.024 RESID 30 (S): N 116.090 116.090 117.638 -1.548 RESID 30 (S): HA 4.320 4.320 4.040 0.280 RESID 30 (S): C 175.830 175.830 176.372 -0.542 RESID 30 (S): CA 60.770 60.770 61.893 -1.123 RESID 30 (S): H 8.060 8.060 8.090 -0.030 RESID 31 (D): N 122.820 122.820 121.824 0.996 RESID 31 (D): HA 4.620 4.620 4.490 0.130 RESID 31 (D): C 177.690 177.690 178.955 -1.265 RESID 31 (D): CA 55.710 55.710 56.802 -1.092 RESID 31 (D): H 8.240 8.240 7.995 0.245 RESID 32 (L): N 123.090 123.090 119.598 3.492 RESID 32 (L): HA 4.190 4.190 4.313 -0.123 RESID 32 (L): C 178.580 178.580 179.190 -0.610 RESID 32 (L): CA 57.510 57.510 56.079 1.431 RESID 32 (L): H 8.390 8.390 8.137 0.253 RESID 33 (G): N 107.330 107.330 106.937 0.393 RESID 33 (G): C 175.560 175.560 174.666 0.894 RESID 33 (G): CA 47.230 47.230 46.492 0.738 RESID 33 (G): H 8.560 8.560 8.607 -0.047 RESID 34 (A): N 123.920 123.920 123.715 0.205 RESID 34 (A): HA 4.210 4.210 4.166 0.044 RESID 34 (A): C 180.040 180.040 179.546 0.494 RESID 34 (A): CA 54.700 54.700 54.796 -0.096 RESID 34 (A): CB 19.290 19.290 18.438 0.852 RESID 34 (A): H 8.090 8.090 7.484 0.606 RESID 35 (S): N 116.060 116.060 115.270 0.790 RESID 35 (S): HA 4.400 4.400 4.226 0.174 RESID 35 (S): C 175.630 175.630 176.734 -1.104 RESID 35 (S): CA 61.660 61.660 62.032 -0.372 RESID 35 (S): H 8.040 8.040 7.589 0.451 RESID 36 (I): N 122.330 122.330 122.414 -0.084 RESID 36 (I): HA 3.880 3.880 3.611 0.269 RESID 36 (I): C 177.330 177.330 177.250 0.080 RESID 36 (I): CA 64.520 64.520 65.074 -0.554 RESID 36 (I): H 8.280 8.280 7.395 0.885 RESID 37 (K): N 121.050 121.050 120.686 0.364 RESID 37 (K): HA 4.040 4.040 3.975 0.065 RESID 37 (K): C 178.950 178.950 179.141 -0.191 RESID 37 (K): CA 59.730 59.730 60.263 -0.533 RESID 37 (K): H 8.130 8.130 8.157 -0.027 RESID 38 (G): N 107.750 107.750 107.014 0.736 RESID 38 (G): C 175.870 175.870 176.425 -0.555 RESID 38 (G): CA 46.630 46.630 47.189 -0.559 RESID 38 (G): H 8.210 8.210 7.832 0.378 RESID 39 (F): N 123.190 123.190 122.147 1.043 RESID 39 (F): HA 4.420 4.420 4.237 0.183 RESID 39 (F): C 176.510 176.510 177.594 -1.084 RESID 39 (F): CA 60.330 60.330 60.867 -0.537 RESID 39 (F): H 8.130 8.130 8.158 -0.028 RESID 40 (K): N 119.830 119.830 119.739 0.091 RESID 40 (K): HA 3.960 3.960 3.967 -0.007 RESID 40 (K): C 178.330 178.330 177.637 0.693 RESID 40 (K): CA 59.210 59.210 59.479 -0.269 RESID 40 (K): H 8.260 8.260 8.459 -0.199 RESID 41 (K): N 121.010 121.010 117.138 3.872 RESID 41 (K): HA 4.140 4.140 4.080 0.060 RESID 41 (K): C 177.790 177.790 179.368 -1.578 RESID 41 (K): CA 58.380 58.380 58.947 -0.567 RESID 41 (K): H 8.040 8.040 7.875 0.165 RESID 42 (A): N 122.920 122.920 122.143 0.777 RESID 42 (A): HA 4.250 4.250 4.035 0.215 RESID 42 (A): C 178.430 178.430 179.556 -1.126 RESID 42 (A): CA 53.900 53.900 54.874 -0.974 RESID 42 (A): CB 19.490 19.490 18.570 0.920 RESID 42 (A): H 7.950 7.950 8.264 -0.314 RESID 43 (M): N 116.170 116.170 116.421 -0.251 RESID 43 (M): HA 4.450 4.450 4.352 0.098 RESID 43 (M): C 176.270 176.270 177.514 -1.244 RESID 43 (M): CA 55.630 55.630 56.215 -0.585 RESID 43 (M): H 7.790 7.790 8.249 -0.459 RESID 44 (S): N 115.560 115.560 115.752 -0.192 RESID 44 (S): HA 4.490 4.490 4.318 0.172 RESID 44 (S): C 173.990 173.990 176.099 -2.109 RESID 44 (S): CA 58.750 58.750 60.315 -1.565 RESID 44 (S): H 7.850 7.850 7.930 -0.080 RESID 45 (D): N 123.440 123.440 122.391 1.049 RESID 45 (D): HA 4.510 4.510 4.512 -0.002 RESID 45 (D): C 175.930 175.930 176.707 -0.777 RESID 45 (D): CA 54.600 54.600 56.701 -2.101 RESID 45 (D): H 8.330 8.330 7.784 0.546 RESID 46 (D): N 121.600 121.600 119.026 2.574 RESID 46 (D): HA 4.610 4.610 4.786 -0.176 RESID 46 (D): C 176.040 176.040 174.757 1.283 RESID 46 (D): CA 54.410 54.410 54.079 0.331 RESID 46 (D): H 8.260 8.260 7.787 0.473 RESID 47 (E): N 123.340 123.340 121.150 2.190 RESID 47 (E): HA 4.550 4.550 4.595 -0.045 RESID 47 (E): CA 54.680 54.680 54.888 -0.208 RESID 47 (E): H 8.190 8.190 7.853 0.337 RESID 48 (P): HA 4.240 4.240 4.287 -0.047 N HA C CA CB H RESID 4 (I): 1.167 0.523 -1.488 -2.346 ----- -0.302 RESID 5 (S): 6.509 0.249 -0.131 -0.421 ----- 0.328 RESID 6 (I): 1.690 -0.087 -0.355 0.567 ----- 0.376 RESID 7 (W): -1.223 0.211 -0.187 -1.024 ----- -0.142 RESID 8 (Q): -0.443 -0.363 -0.520 0.605 ----- -0.627 RESID 9 (L): -1.425 -0.105 -0.721 0.568 ----- -0.229 RESID 10 (L): -1.788 0.116 -1.303 -0.207 ----- 0.806 RESID 11 (I): -1.723 -0.042 -0.365 0.244 ----- -0.059 RESID 12 (I): -0.730 -0.023 -0.711 0.270 ----- 0.118 RESID 13 (A): -1.152 -0.173 -0.996 0.555 0.546 0.066 RESID 14 (V): -2.584 -0.187 -0.648 1.062 ----- 0.555 RESID 15 (I): -0.464 -0.057 -0.426 0.733 ----- 0.553 RESID 16 (V): -1.342 -0.061 0.061 0.487 ----- 0.873 RESID 17 (V): 0.979 -0.024 -0.269 0.725 ----- 0.841 RESID 18 (L): 0.822 0.097 -0.918 0.017 ----- 0.544 RESID 19 (L): -1.097 0.078 -0.708 -0.227 ----- 0.183 RESID 20 (F): -1.975 -0.505 0.920 0.060 ----- 0.042 RESID 21 (G): 1.934 ----- ----- 1.732 ----- 0.315 RESID 22 (P): ----- 0.022 -0.812 0.461 ----- ----- RESID 23 (K): -1.840 0.115 0.281 -0.278 ----- 0.314 RESID 24 (K): -0.058 0.214 -1.144 -1.994 ----- 0.381 RESID 25 (L): -0.233 0.036 -0.469 -0.323 ----- 0.204 RESID 26 (G): -1.159 ----- -0.834 -0.849 ----- 0.237 RESID 27 (S): -1.021 0.206 -0.935 -1.048 ----- 0.375 RESID 28 (I): -1.684 0.289 -1.156 -1.600 ----- -0.155 RESID 29 (G): 0.762 ----- -1.690 -0.611 ----- 0.024 RESID 30 (S): -1.548 0.280 -0.542 -1.123 ----- -0.030 RESID 31 (D): 0.996 0.130 -1.265 -1.092 ----- 0.245 RESID 32 (L): 3.492 -0.123 -0.610 1.431 ----- 0.253 RESID 33 (G): 0.393 ----- 0.894 0.738 ----- -0.047 RESID 34 (A): 0.205 0.044 0.494 -0.096 0.852 0.606 RESID 35 (S): 0.790 0.174 -1.104 -0.372 ----- 0.451 RESID 36 (I): -0.084 0.269 0.080 -0.554 ----- 0.885 RESID 37 (K): 0.364 0.065 -0.191 -0.533 ----- -0.027 RESID 38 (G): 0.736 ----- -0.555 -0.559 ----- 0.378 RESID 39 (F): 1.043 0.183 -1.084 -0.537 ----- -0.028 RESID 40 (K): 0.091 -0.007 0.693 -0.269 ----- -0.199 RESID 41 (K): 3.872 0.060 -1.578 -0.567 ----- 0.165 RESID 42 (A): 0.777 0.215 -1.126 -0.974 0.920 -0.314 RESID 43 (M): -0.251 0.098 -1.244 -0.585 ----- -0.459 RESID 44 (S): -0.192 0.172 -2.109 -1.565 ----- -0.080 RESID 45 (D): 1.049 -0.002 -0.777 -2.101 ----- 0.546 RESID 46 (D): 2.574 -0.176 1.283 0.331 ----- 0.473 RESID 47 (E): 2.190 -0.045 ----- -0.208 ----- 0.337 RESID 48 (P): ----- -0.047 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.743 ppm Count: 44 Average Difference: -0.209 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 52 Average Difference: -0.113 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 43 Average Difference: 0.593 +/- 0.729 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 45 Average Difference: 0.258 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.790 ppm Count: 3 Average Difference: -0.773 +/- 0.199 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 44 Average Difference: -0.197 +/- 0.356 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (G): N 108.610 108.610 108.667 -0.057 RESID 3 (G): C 173.770 173.770 174.954 -1.184 RESID 3 (G): CA 45.260 45.260 45.291 -0.031 RESID 3 (G): H 8.380 8.380 8.259 0.121 RESID 4 (I): N 120.930 120.930 119.558 1.372 RESID 4 (I): HA 4.390 4.390 3.970 0.420 RESID 4 (I): C 175.060 175.060 176.504 -1.444 RESID 4 (I): CA 60.630 60.630 62.023 -1.393 RESID 4 (I): H 7.660 7.660 8.086 -0.426 RESID 5 (S): N 121.380 121.380 114.872 6.508 RESID 5 (S): HA 4.720 4.720 4.584 0.136 RESID 5 (S): C 175.650 175.650 174.853 0.797 RESID 5 (S): CA 57.380 57.380 56.859 0.520 RESID 5 (S): H 8.210 8.210 7.786 0.424 RESID 6 (I): N 123.490 123.490 127.693 -4.203 RESID 6 (I): HA 3.810 3.810 3.922 -0.112 RESID 6 (I): C 176.630 176.630 177.275 -0.645 RESID 6 (I): CA 64.050 64.050 63.373 0.677 RESID 6 (I): H 9.140 9.140 8.969 0.171 RESID 7 (W): N 119.410 119.410 120.548 -1.138 RESID 7 (W): HA 4.420 4.420 4.229 0.191 RESID 7 (W): C 177.700 177.700 177.758 -0.058 RESID 7 (W): CA 59.660 59.660 60.476 -0.816 RESID 7 (W): H 7.580 7.580 8.211 -0.631 RESID 8 (Q): N 118.180 118.180 118.632 -0.452 RESID 8 (Q): HA 3.760 3.760 4.133 -0.373 RESID 8 (Q): C 177.770 177.770 178.228 -0.458 RESID 8 (Q): CA 59.500 59.500 58.779 0.721 RESID 8 (Q): H 7.210 7.210 7.815 -0.605 RESID 9 (L): N 118.440 118.440 119.988 -1.548 RESID 9 (L): HA 3.940 3.940 3.990 -0.050 RESID 9 (L): C 178.140 178.140 178.896 -0.756 RESID 9 (L): CA 58.080 58.080 57.562 0.519 RESID 9 (L): H 7.740 7.740 7.973 -0.233 RESID 10 (L): N 118.570 118.570 120.309 -1.739 RESID 10 (L): HA 4.000 4.000 3.886 0.114 RESID 10 (L): C 177.920 177.920 179.191 -1.271 RESID 10 (L): CA 58.220 58.220 58.448 -0.228 RESID 10 (L): H 8.240 8.240 7.418 0.822 RESID 11 (I): N 118.100 118.100 119.876 -1.776 RESID 11 (I): HA 3.720 3.720 3.755 -0.035 RESID 11 (I): C 177.290 177.290 177.665 -0.375 RESID 11 (I): CA 65.440 65.440 65.259 0.181 RESID 11 (I): H 7.750 7.750 7.809 -0.059 RESID 12 (I): N 119.200 119.200 119.989 -0.789 RESID 12 (I): HA 3.590 3.590 3.615 -0.025 RESID 12 (I): C 176.920 176.920 177.629 -0.709 RESID 12 (I): CA 65.670 65.670 65.443 0.227 RESID 12 (I): H 7.780 7.780 7.668 0.112 RESID 13 (A): N 121.380 121.380 122.721 -1.341 RESID 13 (A): HA 3.870 3.870 4.049 -0.179 RESID 13 (A): C 178.600 178.600 179.622 -1.022 RESID 13 (A): CA 55.960 55.960 55.458 0.502 RESID 13 (A): CB 18.640 18.640 18.116 0.524 RESID 13 (A): H 8.430 8.430 8.402 0.028 RESID 14 (V): N 116.960 116.960 119.585 -2.625 RESID 14 (V): HA 3.480 3.480 3.672 -0.192 RESID 14 (V): C 177.270 177.270 177.983 -0.713 RESID 14 (V): CA 67.530 67.530 66.555 0.975 RESID 14 (V): H 8.240 8.240 7.937 0.303 RESID 15 (I): N 119.670 119.670 120.232 -0.562 RESID 15 (I): HA 3.580 3.580 3.666 -0.086 RESID 15 (I): C 177.460 177.460 177.975 -0.515 RESID 15 (I): CA 66.420 66.420 65.745 0.675 RESID 15 (I): H 8.110 8.110 7.783 0.327 RESID 16 (V): N 118.470 118.470 119.887 -1.417 RESID 16 (V): HA 3.720 3.720 3.814 -0.094 RESID 16 (V): C 178.120 178.120 178.568 -0.448 RESID 16 (V): CA 67.830 67.830 67.093 0.737 RESID 16 (V): H 8.510 8.510 7.798 0.712 RESID 17 (V): N 120.380 120.380 119.898 0.482 RESID 17 (V): HA 3.570 3.570 3.752 -0.182 RESID 17 (V): C 178.080 178.080 178.564 -0.484 RESID 17 (V): CA 67.530 67.530 66.868 0.662 RESID 17 (V): H 8.380 8.380 7.755 0.625 RESID 18 (L): N 120.340 120.340 119.286 1.054 RESID 18 (L): HA 4.040 4.040 3.949 0.091 RESID 18 (L): C 177.820 177.820 178.727 -0.907 RESID 18 (L): CA 57.990 57.990 58.000 -0.010 RESID 18 (L): H 8.360 8.360 7.939 0.421 RESID 19 (L): N 116.040 116.040 117.164 -1.124 RESID 19 (L): HA 4.050 4.050 3.960 0.090 RESID 19 (L): C 178.250 178.250 178.877 -0.627 RESID 19 (L): CA 57.270 57.270 57.488 -0.218 RESID 19 (L): H 8.190 8.190 7.979 0.211 RESID 20 (F): N 114.310 114.310 116.154 -1.844 RESID 20 (F): HA 4.010 4.010 4.539 -0.529 RESID 20 (F): C 177.000 177.000 176.035 0.965 RESID 20 (F): CA 59.230 59.230 59.076 0.154 RESID 20 (F): H 8.280 8.280 8.160 0.120 RESID 21 (G): N 109.420 109.420 107.629 1.791 RESID 21 (G): CA 46.430 46.430 44.735 1.695 RESID 21 (G): H 8.210 8.210 7.947 0.263 RESID 22 (P): HA 4.320 4.320 4.362 -0.042 RESID 22 (P): C 177.640 177.640 178.515 -0.875 RESID 22 (P): CA 65.000 65.000 64.540 0.460 RESID 23 (K): N 118.970 118.970 119.962 -0.992 RESID 23 (K): HA 4.170 4.170 4.075 0.095 RESID 23 (K): C 178.650 178.650 178.718 -0.068 RESID 23 (K): CA 59.150 59.150 59.580 -0.430 RESID 23 (K): H 8.450 8.450 8.367 0.083 RESID 24 (K): N 119.990 119.990 119.464 0.526 RESID 24 (K): HA 4.330 4.330 4.116 0.214 RESID 24 (K): C 177.950 177.950 179.057 -1.107 RESID 24 (K): CA 57.190 57.190 59.227 -2.037 RESID 24 (K): H 8.160 8.160 7.747 0.413 RESID 25 (L): N 119.390 119.390 120.214 -0.824 RESID 25 (L): HA 4.130 4.130 4.020 0.110 RESID 25 (L): C 177.980 177.980 178.575 -0.595 RESID 25 (L): CA 57.130 57.130 57.650 -0.520 RESID 25 (L): H 7.850 7.850 7.663 0.187 RESID 26 (G): N 105.890 105.890 106.646 -0.756 RESID 26 (G): C 175.110 175.110 175.730 -0.620 RESID 26 (G): CA 46.790 46.790 47.584 -0.794 RESID 26 (G): H 8.280 8.280 8.025 0.255 RESID 27 (S): N 117.000 117.000 118.047 -1.047 RESID 27 (S): HA 4.440 4.440 4.179 0.261 RESID 27 (S): C 175.750 175.750 176.789 -1.039 RESID 27 (S): CA 60.190 60.190 61.453 -1.263 RESID 27 (S): H 8.020 8.020 7.619 0.401 RESID 28 (I): N 121.650 121.650 123.152 -1.502 RESID 28 (I): HA 4.090 4.090 3.729 0.361 RESID 28 (I): C 177.040 177.040 178.222 -1.182 RESID 28 (I): CA 63.660 63.660 65.328 -1.668 RESID 28 (I): H 7.870 7.870 8.261 -0.391 RESID 29 (G): N 108.410 108.410 107.734 0.676 RESID 29 (G): C 174.580 174.580 176.135 -1.555 RESID 29 (G): CA 46.680 46.680 47.297 -0.617 RESID 29 (G): H 8.370 8.370 8.397 -0.027 RESID 30 (S): N 116.090 116.090 116.351 -0.261 RESID 30 (S): HA 4.320 4.320 4.160 0.160 RESID 30 (S): C 175.830 175.830 176.352 -0.522 RESID 30 (S): CA 60.770 60.770 61.338 -0.568 RESID 30 (S): H 8.060 8.060 8.166 -0.106 RESID 31 (D): N 122.820 122.820 121.030 1.790 RESID 31 (D): HA 4.620 4.620 4.435 0.185 RESID 31 (D): C 177.690 177.690 179.297 -1.607 RESID 31 (D): CA 55.710 55.710 56.926 -1.216 RESID 31 (D): H 8.240 8.240 8.234 0.006 RESID 32 (L): N 123.090 123.090 119.546 3.544 RESID 32 (L): HA 4.190 4.190 4.289 -0.099 RESID 32 (L): C 178.580 178.580 179.250 -0.670 RESID 32 (L): CA 57.510 57.510 56.270 1.240 RESID 32 (L): H 8.390 8.390 8.251 0.139 RESID 33 (G): N 107.330 107.330 105.918 1.412 RESID 33 (G): C 175.560 175.560 174.386 1.174 RESID 33 (G): CA 47.230 47.230 45.517 1.713 RESID 33 (G): H 8.560 8.560 8.645 -0.085 RESID 34 (A): N 123.920 123.920 124.032 -0.112 RESID 34 (A): HA 4.210 4.210 4.033 0.177 RESID 34 (A): C 180.040 180.040 178.750 1.290 RESID 34 (A): CA 54.700 54.700 54.901 -0.202 RESID 34 (A): CB 19.290 19.290 18.394 0.896 RESID 34 (A): H 8.090 8.090 7.313 0.777 RESID 35 (S): N 116.060 116.060 114.534 1.526 RESID 35 (S): HA 4.400 4.400 4.287 0.113 RESID 35 (S): C 175.630 175.630 176.527 -0.897 RESID 35 (S): CA 61.660 61.660 61.075 0.585 RESID 35 (S): H 8.040 8.040 7.741 0.299 RESID 36 (I): N 122.330 122.330 122.166 0.164 RESID 36 (I): HA 3.880 3.880 3.501 0.379 RESID 36 (I): C 177.330 177.330 177.286 0.044 RESID 36 (I): CA 64.520 64.520 64.660 -0.140 RESID 36 (I): H 8.280 8.280 7.878 0.402 RESID 37 (K): N 121.050 121.050 120.617 0.433 RESID 37 (K): HA 4.040 4.040 3.978 0.062 RESID 37 (K): C 178.950 178.950 179.054 -0.104 RESID 37 (K): CA 59.730 59.730 60.157 -0.427 RESID 37 (K): H 8.130 8.130 7.915 0.215 RESID 38 (G): N 107.750 107.750 106.936 0.814 RESID 38 (G): C 175.870 175.870 176.498 -0.628 RESID 38 (G): CA 46.630 46.630 47.238 -0.608 RESID 38 (G): H 8.210 8.210 7.772 0.438 RESID 39 (F): N 123.190 123.190 122.499 0.691 RESID 39 (F): HA 4.420 4.420 4.260 0.160 RESID 39 (F): C 176.510 176.510 177.826 -1.316 RESID 39 (F): CA 60.330 60.330 60.659 -0.329 RESID 39 (F): H 8.130 8.130 8.004 0.126 RESID 40 (K): N 119.830 119.830 120.107 -0.277 RESID 40 (K): HA 3.960 3.960 4.078 -0.118 RESID 40 (K): C 178.330 178.330 178.383 -0.053 RESID 40 (K): CA 59.210 59.210 59.234 -0.024 RESID 40 (K): H 8.260 8.260 8.202 0.058 RESID 41 (K): N 121.010 121.010 118.576 2.434 RESID 41 (K): HA 4.140 4.140 4.046 0.094 RESID 41 (K): C 177.790 177.790 178.941 -1.151 RESID 41 (K): CA 58.380 58.380 59.480 -1.100 RESID 41 (K): H 8.040 8.040 8.197 -0.157 RESID 42 (A): N 122.920 122.920 122.233 0.687 RESID 42 (A): HA 4.250 4.250 4.071 0.179 RESID 42 (A): C 178.430 178.430 179.860 -1.430 RESID 42 (A): CA 53.900 53.900 54.914 -1.014 RESID 42 (A): CB 19.490 19.490 18.509 0.981 RESID 42 (A): H 7.950 7.950 8.167 -0.217 RESID 43 (M): N 116.170 116.170 116.106 0.064 RESID 43 (M): HA 4.450 4.450 4.434 0.016 RESID 43 (M): C 176.270 176.270 176.542 -0.272 RESID 43 (M): CA 55.630 55.630 55.723 -0.093 RESID 43 (M): H 7.790 7.790 7.729 0.061 RESID 44 (S): N 115.560 115.560 114.281 1.279 RESID 44 (S): HA 4.490 4.490 4.628 -0.138 RESID 44 (S): C 173.990 173.990 174.775 -0.785 RESID 44 (S): CA 58.750 58.750 57.437 1.313 RESID 44 (S): H 7.850 7.850 7.816 0.034 RESID 45 (D): N 123.440 123.440 123.605 -0.165 RESID 45 (D): HA 4.510 4.510 4.477 0.033 RESID 45 (D): C 175.930 175.930 176.281 -0.351 RESID 45 (D): CA 54.600 54.600 56.261 -1.661 RESID 45 (D): H 8.330 8.330 8.013 0.317 RESID 46 (D): N 121.600 121.600 117.608 3.992 RESID 46 (D): HA 4.610 4.610 4.643 -0.033 RESID 46 (D): C 176.040 176.040 174.758 1.282 RESID 46 (D): CA 54.410 54.410 53.611 0.799 RESID 46 (D): H 8.260 8.260 8.125 0.135 RESID 47 (E): N 123.340 123.340 117.847 5.493 RESID 47 (E): HA 4.550 4.550 4.684 -0.134 RESID 47 (E): CA 54.680 54.680 54.306 0.374 RESID 47 (E): H 8.190 8.190 8.375 -0.185 RESID 48 (P): HA 4.240 4.240 4.646 -0.406 N HA C CA CB H RESID 4 (I): 1.372 0.420 -1.444 -1.393 ----- -0.426 RESID 5 (S): 6.508 0.136 0.797 0.520 ----- 0.424 RESID 6 (I): -4.203 -0.112 -0.645 0.677 ----- 0.171 RESID 7 (W): -1.138 0.191 -0.058 -0.816 ----- -0.631 RESID 8 (Q): -0.452 -0.373 -0.458 0.721 ----- -0.605 RESID 9 (L): -1.548 -0.050 -0.756 0.519 ----- -0.233 RESID 10 (L): -1.739 0.114 -1.271 -0.228 ----- 0.822 RESID 11 (I): -1.776 -0.035 -0.375 0.181 ----- -0.059 RESID 12 (I): -0.789 -0.025 -0.709 0.227 ----- 0.112 RESID 13 (A): -1.341 -0.179 -1.022 0.502 0.524 0.028 RESID 14 (V): -2.625 -0.192 -0.713 0.975 ----- 0.303 RESID 15 (I): -0.562 -0.086 -0.515 0.675 ----- 0.327 RESID 16 (V): -1.417 -0.094 -0.448 0.737 ----- 0.712 RESID 17 (V): 0.482 -0.182 -0.484 0.662 ----- 0.625 RESID 18 (L): 1.054 0.091 -0.907 -0.010 ----- 0.421 RESID 19 (L): -1.124 0.090 -0.627 -0.218 ----- 0.211 RESID 20 (F): -1.844 -0.529 0.965 0.154 ----- 0.120 RESID 21 (G): 1.791 ----- ----- 1.695 ----- 0.263 RESID 22 (P): ----- -0.042 -0.875 0.460 ----- ----- RESID 23 (K): -0.992 0.095 -0.068 -0.430 ----- 0.083 RESID 24 (K): 0.526 0.214 -1.107 -2.037 ----- 0.413 RESID 25 (L): -0.824 0.110 -0.595 -0.520 ----- 0.187 RESID 26 (G): -0.756 ----- -0.620 -0.794 ----- 0.255 RESID 27 (S): -1.047 0.261 -1.039 -1.263 ----- 0.401 RESID 28 (I): -1.502 0.361 -1.182 -1.668 ----- -0.391 RESID 29 (G): 0.676 ----- -1.555 -0.617 ----- -0.027 RESID 30 (S): -0.261 0.160 -0.522 -0.568 ----- -0.106 RESID 31 (D): 1.790 0.185 -1.607 -1.216 ----- 0.006 RESID 32 (L): 3.544 -0.099 -0.670 1.240 ----- 0.139 RESID 33 (G): 1.412 ----- 1.174 1.713 ----- -0.085 RESID 34 (A): -0.112 0.177 1.290 -0.202 0.896 0.777 RESID 35 (S): 1.526 0.113 -0.897 0.585 ----- 0.299 RESID 36 (I): 0.164 0.379 0.044 -0.140 ----- 0.402 RESID 37 (K): 0.433 0.062 -0.104 -0.427 ----- 0.215 RESID 38 (G): 0.814 ----- -0.628 -0.608 ----- 0.438 RESID 39 (F): 0.691 0.160 -1.316 -0.329 ----- 0.126 RESID 40 (K): -0.277 -0.118 -0.053 -0.024 ----- 0.058 RESID 41 (K): 2.434 0.094 -1.151 -1.100 ----- -0.157 RESID 42 (A): 0.687 0.179 -1.430 -1.014 0.981 -0.217 RESID 43 (M): 0.064 0.016 -0.272 -0.093 ----- 0.061 RESID 44 (S): 1.279 -0.138 -0.785 1.313 ----- 0.034 RESID 45 (D): -0.165 0.033 -0.351 -1.661 ----- 0.317 RESID 46 (D): 3.992 -0.033 1.282 0.799 ----- 0.135 RESID 47 (E): 5.493 -0.134 ----- 0.374 ----- -0.185 RESID 48 (P): ----- -0.406 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 1.994 ppm Count: 44 Average Difference: -0.231 +/- 2.003 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 52 Average Difference: -0.063 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.899 ppm Count: 43 Average Difference: 0.532 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 45 Average Difference: 0.060 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.825 ppm Count: 3 Average Difference: -0.800 +/- 0.243 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 44 Average Difference: -0.134 +/- 0.324 ppm